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 3ijz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLEQPYLDLA KKVLDEGHFK PDRTHTGTYS IFGHQMRFDL SKGFPLLTTK DATA SEQUENCE KVPFGLIKSE LLWFLHGDTN IRFLLQHRNH IWDEWAFEKW VKSDEYHGPD DATA SEQUENCE MTDFGHRSQK DPEFAAVYHE EMAKFDDRVL HDDAFAAKYG DLGLVYGSQW DATA SEQUENCE RAWHTSKGDT IDQLGDVIEQ IKTHPYSRRL IVSAWNPEDV PTMALPPCHT DATA SEQUENCE LYQFYVNDGK LSLQLYQRSA DIFLGVPFNI ASYALLTHLV AHECGLEVGE DATA SEQUENCE FIHTFGDAHL YVNHLDQIKE QLSRTPRPAP TLQLNPDKHD IFDFDMKDIK DATA SEQUENCE LLNYDPYPAI KA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.364 176.300 0.107 0.000 1.140 1 M CA 0.000 55.349 55.300 0.082 0.000 0.988 1 M CB 0.000 32.652 32.600 0.086 0.000 1.302 2 L N 2.608 123.909 121.223 0.130 0.000 2.081 2 L HA -0.154 4.185 4.340 -0.002 0.000 0.212 2 L C 1.939 178.981 176.870 0.288 0.000 1.080 2 L CA 2.843 57.796 54.840 0.188 0.000 0.754 2 L CB -0.461 41.701 42.059 0.171 0.000 0.893 2 L HN 0.879 nan 8.230 nan 0.000 0.433 3 E N -1.878 118.469 120.200 0.245 0.000 2.479 3 E HA -0.172 4.177 4.350 -0.002 0.000 0.193 3 E C 1.802 178.580 176.600 0.296 0.000 1.049 3 E CA 0.130 56.722 56.400 0.320 0.000 0.870 3 E CB -0.144 29.680 29.700 0.207 0.000 0.944 3 E HN 0.491 nan 8.360 nan 0.000 0.492 4 Q N 1.689 121.600 119.800 0.186 0.000 2.152 4 Q HA -0.101 4.237 4.340 -0.002 0.000 0.206 4 Q C -0.797 175.271 176.000 0.113 0.000 0.985 4 Q CA 2.059 57.937 55.803 0.124 0.000 0.863 4 Q CB -0.999 27.780 28.738 0.068 0.000 0.904 4 Q HN 0.340 nan 8.270 nan 0.000 0.422 5 P HA -0.153 nan 4.420 nan 0.000 0.218 5 P C 0.599 177.991 177.300 0.153 0.000 1.148 5 P CA 1.076 64.200 63.100 0.040 0.000 0.822 5 P CB -0.251 31.327 31.700 -0.203 0.000 0.784 6 Y N 0.424 120.845 120.300 0.201 0.000 2.145 6 Y HA -0.184 4.364 4.550 -0.003 0.000 0.286 6 Y C 1.934 177.885 175.900 0.085 0.000 1.145 6 Y CA 1.564 59.780 58.100 0.193 0.000 1.148 6 Y CB -1.019 37.579 38.460 0.229 0.000 0.981 6 Y HN -0.195 nan 8.280 nan 0.000 0.507 7 L N -0.308 120.960 121.223 0.076 0.000 2.109 7 L HA -0.173 4.165 4.340 -0.002 0.000 0.207 7 L C 2.031 178.826 176.870 -0.126 0.000 1.086 7 L CA 1.234 56.046 54.840 -0.047 0.000 0.760 7 L CB -0.597 41.507 42.059 0.076 0.000 0.910 7 L HN 0.147 nan 8.230 nan 0.000 0.437 8 D N 0.259 120.617 120.400 -0.070 0.000 2.149 8 D HA -0.202 4.437 4.640 -0.002 0.000 0.198 8 D C 2.235 178.424 176.300 -0.186 0.000 0.990 8 D CA 1.052 55.003 54.000 -0.082 0.000 0.839 8 D CB -0.104 40.690 40.800 -0.010 0.000 0.948 8 D HN 0.226 nan 8.370 nan 0.000 0.460 9 L N 0.524 121.588 121.223 -0.266 0.000 2.027 9 L HA -0.165 4.174 4.340 -0.002 0.000 0.206 9 L C 2.260 178.868 176.870 -0.436 0.000 1.074 9 L CA 1.385 55.937 54.840 -0.480 0.000 0.745 9 L CB -0.339 41.442 42.059 -0.463 0.000 0.898 9 L HN -0.023 nan 8.230 nan 0.000 0.433 10 A N 0.178 122.726 122.820 -0.454 0.000 1.883 10 A HA -0.320 3.998 4.320 -0.002 0.000 0.217 10 A C 2.320 179.767 177.584 -0.229 0.000 1.186 10 A CA 2.327 54.156 52.037 -0.345 0.000 0.624 10 A CB -0.536 18.260 19.000 -0.341 0.000 0.822 10 A HN 0.456 nan 8.150 nan 0.000 0.444 11 K N -0.134 120.147 120.400 -0.199 0.000 2.025 11 K HA -0.162 4.157 4.320 -0.002 0.000 0.207 11 K C 2.161 178.666 176.600 -0.158 0.000 1.049 11 K CA 1.787 57.986 56.287 -0.147 0.000 0.933 11 K CB -0.207 32.227 32.500 -0.109 0.000 0.714 11 K HN 0.418 nan 8.250 nan 0.000 0.438 12 K N 0.192 120.482 120.400 -0.184 0.000 2.074 12 K HA -0.143 4.175 4.320 -0.002 0.000 0.209 12 K C 1.701 178.182 176.600 -0.198 0.000 1.048 12 K CA 1.690 57.866 56.287 -0.184 0.000 0.926 12 K CB -0.026 32.340 32.500 -0.222 0.000 0.713 12 K HN 0.043 nan 8.250 nan 0.000 0.444 13 V N 1.520 121.299 119.914 -0.224 0.000 2.515 13 V HA -0.210 3.908 4.120 -0.002 0.000 0.250 13 V C 2.253 178.237 176.094 -0.184 0.000 1.058 13 V CA 1.378 63.567 62.300 -0.184 0.000 1.064 13 V CB -0.333 31.391 31.823 -0.166 0.000 0.675 13 V HN 0.330 nan 8.190 nan 0.000 0.461 14 L N -0.187 120.923 121.223 -0.188 0.000 2.017 14 L HA -0.165 4.174 4.340 -0.002 0.000 0.208 14 L C 2.377 179.112 176.870 -0.226 0.000 1.073 14 L CA 1.737 56.449 54.840 -0.213 0.000 0.745 14 L CB -0.682 41.280 42.059 -0.160 0.000 0.894 14 L HN 0.350 nan 8.230 nan 0.000 0.432 15 D N -0.117 120.180 120.400 -0.172 0.000 2.120 15 D HA -0.121 4.517 4.640 -0.002 0.000 0.202 15 D C 1.415 177.628 176.300 -0.145 0.000 0.972 15 D CA 1.220 55.135 54.000 -0.142 0.000 0.837 15 D CB 0.021 40.757 40.800 -0.106 0.000 0.989 15 D HN 0.369 nan 8.370 nan 0.000 0.469 16 E N 0.008 120.113 120.200 -0.157 0.000 2.624 16 E HA 0.305 4.654 4.350 -0.002 0.000 0.210 16 E C 0.587 177.017 176.600 -0.283 0.000 0.997 16 E CA -0.340 55.957 56.400 -0.171 0.000 0.999 16 E CB 1.203 30.826 29.700 -0.128 0.000 1.040 16 E HN 0.024 nan 8.360 nan 0.000 0.469 17 G N 0.384 109.047 108.800 -0.228 0.000 2.503 17 G HA2 0.147 4.106 3.960 -0.002 0.000 0.257 17 G HA3 0.147 4.106 3.960 -0.002 0.000 0.257 17 G C -0.786 174.064 174.900 -0.083 0.000 1.214 17 G CA -0.310 44.687 45.100 -0.173 0.000 0.839 17 G HN 0.219 nan 8.290 nan 0.000 0.559 18 H N -0.169 119.035 119.070 0.223 0.000 2.467 18 H HA 0.332 4.887 4.556 -0.002 0.000 0.326 18 H C -0.545 174.881 175.328 0.164 0.000 1.094 18 H CA -0.556 55.614 56.048 0.204 0.000 1.253 18 H CB 1.751 31.566 29.762 0.089 0.000 1.439 18 H HN 0.450 nan 8.280 nan 0.000 0.479 19 F N 2.966 122.962 119.950 0.077 0.000 2.429 19 F HA 0.318 4.843 4.527 -0.003 0.000 0.348 19 F C -0.395 175.305 175.800 -0.167 0.000 1.109 19 F CA -0.072 57.730 58.000 -0.330 0.000 1.232 19 F CB 0.336 39.094 39.000 -0.404 0.000 1.157 19 F HN 0.404 nan 8.300 nan 0.000 0.564 20 K N 6.666 126.341 120.400 -1.209 0.000 2.527 20 K HA 0.393 4.712 4.320 -0.002 0.000 0.260 20 K C -2.767 173.125 176.600 -1.180 0.000 0.937 20 K CA -1.932 53.836 56.287 -0.864 0.000 0.826 20 K CB 2.398 34.621 32.500 -0.461 0.000 1.359 20 K HN 0.327 nan 8.250 nan 0.000 0.434 21 P HA 0.144 nan 4.420 nan 0.000 0.276 21 P C -1.055 176.099 177.300 -0.243 0.000 1.252 21 P CA 0.154 63.052 63.100 -0.337 0.000 0.802 21 P CB 1.253 32.902 31.700 -0.084 0.000 1.035 22 D N -0.443 119.876 120.400 -0.135 0.000 2.174 22 D HA 0.128 4.767 4.640 -0.002 0.000 0.077 22 D C -0.095 176.188 176.300 -0.029 0.000 1.426 22 D CA 0.158 54.111 54.000 -0.078 0.000 1.224 22 D CB 0.839 41.584 40.800 -0.091 0.000 2.672 22 D HN 0.447 nan 8.370 nan 0.000 0.195 23 R N -0.716 119.790 120.500 0.009 0.000 2.752 23 R HA 0.345 4.683 4.340 -0.002 0.000 0.277 23 R C -1.350 174.958 176.300 0.014 0.000 1.024 23 R CA 0.401 56.492 56.100 -0.016 0.000 0.866 23 R CB 0.636 30.910 30.300 -0.043 0.000 1.278 23 R HN 0.317 nan 8.270 nan 0.000 0.473 24 T N 3.065 117.569 114.554 -0.083 0.000 3.429 24 T HA -0.151 4.197 4.350 -0.002 0.000 0.417 24 T C -0.793 173.878 174.700 -0.048 0.000 0.767 24 T CA 1.987 64.007 62.100 -0.132 0.000 2.141 24 T CB -1.824 66.964 68.868 -0.134 0.000 1.699 24 T HN 0.949 nan 8.240 nan 0.000 0.685 25 H N -2.156 116.919 119.070 0.009 0.000 3.880 25 H HA -0.160 4.395 4.556 -0.001 0.000 0.207 25 H C 1.336 176.703 175.328 0.064 0.000 0.855 25 H CA 0.531 56.597 56.048 0.029 0.000 1.269 25 H CB -1.450 28.305 29.762 -0.012 0.000 1.534 25 H HN 0.300 nan 8.280 nan 0.000 0.314 26 T N -0.049 114.644 114.554 0.231 0.000 2.803 26 T HA 0.189 4.538 4.350 -0.002 0.000 0.269 26 T C 0.996 175.784 174.700 0.147 0.000 1.052 26 T CA 1.934 64.142 62.100 0.179 0.000 1.136 26 T CB -0.437 68.549 68.868 0.197 0.000 0.864 26 T HN 0.955 nan 8.240 nan 0.000 0.467 27 G N -0.274 108.589 108.800 0.105 0.000 2.343 27 G HA2 0.405 4.364 3.960 -0.002 0.000 0.289 27 G HA3 0.405 4.364 3.960 -0.002 0.000 0.289 27 G C -0.927 173.834 174.900 -0.231 0.000 1.295 27 G CA -0.291 44.706 45.100 -0.172 0.000 0.869 27 G HN 0.361 nan 8.290 nan 0.000 0.522 28 T N -2.374 111.839 114.554 -0.569 0.000 2.916 28 T HA 0.750 5.098 4.350 -0.002 0.000 0.292 28 T C -1.309 173.099 174.700 -0.487 0.000 1.064 28 T CA -0.720 61.108 62.100 -0.453 0.000 1.011 28 T CB 2.190 70.736 68.868 -0.538 0.000 1.152 28 T HN 0.603 nan 8.240 nan 0.000 0.510 29 Y N 1.044 121.287 120.300 -0.094 0.000 2.352 29 Y HA 0.604 5.153 4.550 -0.001 0.000 0.339 29 Y C 0.727 176.599 175.900 -0.046 0.000 0.992 29 Y CA -0.355 57.726 58.100 -0.031 0.000 1.100 29 Y CB 2.058 40.526 38.460 0.013 0.000 1.192 29 Y HN 1.068 nan 8.280 nan 0.000 0.458 30 S N 4.359 120.130 115.700 0.119 0.000 2.588 30 S HA 0.874 5.343 4.470 -0.002 0.000 0.275 30 S C -1.134 173.523 174.600 0.096 0.000 1.130 30 S CA -0.796 57.456 58.200 0.087 0.000 0.855 30 S CB 1.622 64.873 63.200 0.084 0.000 1.116 30 S HN 0.694 nan 8.310 nan 0.000 0.472 31 I N -1.269 119.351 120.570 0.084 0.000 2.934 31 I HA 0.856 5.025 4.170 -0.002 0.000 0.306 31 I C -1.712 174.561 176.117 0.259 0.000 1.110 31 I CA -1.190 60.200 61.300 0.150 0.000 1.019 31 I CB 1.980 39.995 38.000 0.026 0.000 1.227 31 I HN 0.638 nan 8.210 nan 0.000 0.434 32 F N 2.952 122.969 119.950 0.112 0.000 2.495 32 F HA 0.719 5.245 4.527 -0.002 0.000 0.327 32 F C 0.816 176.692 175.800 0.127 0.000 1.103 32 F CA 0.012 58.081 58.000 0.115 0.000 0.949 32 F CB 1.786 40.849 39.000 0.104 0.000 1.142 32 F HN 0.913 nan 8.300 nan 0.000 0.457 33 G N 2.879 111.442 108.800 -0.396 0.000 2.157 33 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.248 33 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.248 33 G C -0.000 174.866 174.900 -0.057 0.000 0.979 33 G CA 0.229 45.127 45.100 -0.337 0.000 0.650 33 G HN 1.024 nan 8.290 nan 0.000 0.529 34 H N 0.884 119.947 119.070 -0.011 0.000 2.790 34 H HA 0.613 5.168 4.556 -0.002 0.000 0.358 34 H C 0.457 175.849 175.328 0.106 0.000 1.103 34 H CA 0.832 56.903 56.048 0.039 0.000 1.426 34 H CB 0.544 30.315 29.762 0.015 0.000 1.424 34 H HN 0.315 nan 8.280 nan 0.000 0.599 35 Q N 3.565 123.110 119.800 -0.426 0.000 2.356 35 Q HA 0.390 4.728 4.340 -0.002 0.000 0.270 35 Q C -1.062 174.766 176.000 -0.286 0.000 1.058 35 Q CA -0.894 54.745 55.803 -0.273 0.000 0.802 35 Q CB 2.261 30.825 28.738 -0.290 0.000 1.303 35 Q HN 0.641 nan 8.270 nan 0.000 0.444 36 M N 2.373 121.876 119.600 -0.161 0.000 2.393 36 M HA 0.543 5.022 4.480 -0.002 0.000 0.316 36 M C -0.790 175.230 176.300 -0.467 0.000 1.087 36 M CA -0.519 54.628 55.300 -0.255 0.000 0.937 36 M CB 2.322 34.904 32.600 -0.030 0.000 1.668 36 M HN 0.284 nan 8.290 nan 0.000 0.438 37 R N 1.985 122.112 120.500 -0.622 0.000 2.637 37 R HA 0.756 5.094 4.340 -0.002 0.000 0.291 37 R C -1.681 174.189 176.300 -0.716 0.000 0.963 37 R CA -0.501 55.298 56.100 -0.501 0.000 0.901 37 R CB 1.919 32.047 30.300 -0.286 0.000 1.160 37 R HN 0.492 nan 8.270 nan 0.000 0.457 38 F N 0.674 120.617 119.950 -0.011 0.000 2.539 38 F HA 0.152 4.677 4.527 -0.002 0.000 0.328 38 F C -0.093 175.747 175.800 0.066 0.000 1.148 38 F CA -1.084 56.953 58.000 0.061 0.000 0.940 38 F CB 1.659 40.744 39.000 0.141 0.000 1.194 38 F HN 0.352 nan 8.300 nan 0.000 0.438 39 D N 4.414 124.925 120.400 0.185 0.000 2.374 39 D HA 0.144 4.783 4.640 -0.002 0.000 0.240 39 D C 0.957 177.355 176.300 0.163 0.000 1.229 39 D CA 0.174 54.258 54.000 0.139 0.000 0.895 39 D CB 0.841 41.695 40.800 0.089 0.000 1.046 39 D HN 0.617 nan 8.370 nan 0.000 0.498 40 L N 2.823 124.146 121.223 0.166 0.000 2.456 40 L HA -0.138 4.201 4.340 -0.002 0.000 0.224 40 L C 2.219 179.191 176.870 0.170 0.000 1.148 40 L CA 0.750 55.694 54.840 0.173 0.000 0.825 40 L CB -0.438 41.698 42.059 0.129 0.000 0.937 40 L HN 0.372 nan 8.230 nan 0.000 0.450 41 S N -1.315 114.461 115.700 0.127 0.000 2.561 41 S HA -0.029 4.440 4.470 -0.002 0.000 0.225 41 S C 1.690 176.360 174.600 0.116 0.000 0.977 41 S CA 0.221 58.492 58.200 0.118 0.000 0.926 41 S CB -0.010 63.243 63.200 0.089 0.000 0.769 41 S HN 0.250 nan 8.310 nan 0.000 0.533 42 K N 1.306 121.779 120.400 0.120 0.000 2.393 42 K HA 0.412 4.731 4.320 -0.002 0.000 0.193 42 K C 1.110 177.779 176.600 0.115 0.000 1.026 42 K CA 0.640 56.991 56.287 0.107 0.000 1.064 42 K CB 0.202 32.763 32.500 0.101 0.000 0.833 42 K HN 0.572 nan 8.250 nan 0.000 0.521 43 G N 0.679 109.564 108.800 0.141 0.000 2.359 43 G HA2 -0.015 3.944 3.960 -0.002 0.000 0.303 43 G HA3 -0.015 3.944 3.960 -0.002 0.000 0.303 43 G C -1.882 173.125 174.900 0.178 0.000 1.293 43 G CA -1.077 44.112 45.100 0.148 0.000 0.964 43 G HN 0.010 nan 8.290 nan 0.000 0.531 44 F N 2.713 122.656 119.950 -0.012 0.000 2.405 44 F HA 0.651 5.177 4.527 -0.002 0.000 0.355 44 F C -1.582 174.157 175.800 -0.103 0.000 1.121 44 F CA -2.471 55.483 58.000 -0.076 0.000 1.112 44 F CB 2.217 41.079 39.000 -0.231 0.000 1.126 44 F HN 0.183 nan 8.300 nan 0.000 0.481 45 P HA 0.076 nan 4.420 nan 0.000 0.218 45 P C -0.705 176.268 177.300 -0.546 0.000 1.793 45 P CA 0.029 62.817 63.100 -0.519 0.000 0.941 45 P CB 0.040 31.354 31.700 -0.643 0.000 1.919 46 L N 1.311 122.328 121.223 -0.343 0.000 2.292 46 L HA 0.228 4.567 4.340 -0.002 0.000 0.284 46 L C 0.090 176.911 176.870 -0.082 0.000 1.065 46 L CA -0.701 53.993 54.840 -0.243 0.000 0.806 46 L CB 0.485 42.319 42.059 -0.374 0.000 1.175 46 L HN 0.039 nan 8.230 nan 0.000 0.431 47 L N 4.757 125.935 121.223 -0.075 0.000 2.513 47 L HA 0.064 4.403 4.340 -0.002 0.000 0.272 47 L C 1.495 178.484 176.870 0.197 0.000 1.187 47 L CA 0.371 55.212 54.840 0.002 0.000 0.895 47 L CB 0.656 42.638 42.059 -0.130 0.000 1.147 47 L HN 0.886 nan 8.230 nan 0.000 0.483 48 T N -3.154 111.507 114.554 0.178 0.000 3.043 48 T HA -0.105 4.243 4.350 -0.002 0.000 0.263 48 T C 1.553 176.352 174.700 0.165 0.000 1.094 48 T CA 0.813 63.016 62.100 0.171 0.000 1.127 48 T CB -0.227 68.737 68.868 0.160 0.000 0.905 48 T HN 0.743 nan 8.240 nan 0.000 0.490 49 T N -1.320 113.269 114.554 0.059 0.000 3.118 49 T HA 0.228 4.576 4.350 -0.002 0.000 0.260 49 T C 0.413 175.077 174.700 -0.060 0.000 1.139 49 T CA -0.016 62.010 62.100 -0.123 0.000 1.085 49 T CB -0.200 68.572 68.868 -0.160 0.000 0.934 49 T HN 0.536 nan 8.240 nan 0.000 0.518 50 K N 0.681 121.102 120.400 0.036 0.000 2.557 50 K HA 0.321 4.640 4.320 -0.002 0.000 0.257 50 K C -1.454 175.187 176.600 0.068 0.000 0.933 50 K CA -0.781 55.539 56.287 0.054 0.000 0.820 50 K CB 2.001 34.511 32.500 0.017 0.000 1.330 50 K HN 0.067 nan 8.250 nan 0.000 0.432 51 K N 2.979 123.424 120.400 0.075 0.000 2.416 51 K HA 0.172 4.491 4.320 -0.002 0.000 0.283 51 K C -1.099 175.551 176.600 0.083 0.000 1.037 51 K CA -0.236 56.113 56.287 0.104 0.000 0.995 51 K CB 0.705 33.246 32.500 0.067 0.000 0.938 51 K HN 0.275 nan 8.250 nan 0.000 0.475 52 V N 7.393 127.380 119.914 0.122 0.000 2.448 52 V HA 0.337 4.456 4.120 -0.002 0.000 0.295 52 V C -2.174 173.852 176.094 -0.114 0.000 1.025 52 V CA -1.850 60.373 62.300 -0.127 0.000 0.859 52 V CB 1.518 33.183 31.823 -0.263 0.000 0.988 52 V HN 0.882 nan 8.190 nan 0.000 0.431 53 P HA 0.127 nan 4.420 nan 0.000 0.273 53 P C 0.454 177.723 177.300 -0.052 0.000 1.428 53 P CA -0.127 62.951 63.100 -0.036 0.000 0.995 53 P CB 0.454 32.178 31.700 0.039 0.000 1.286 54 F N 4.272 124.112 119.950 -0.184 0.000 2.269 54 F HA -0.031 4.495 4.527 -0.002 0.000 0.301 54 F C 2.159 177.883 175.800 -0.128 0.000 1.082 54 F CA 1.947 59.823 58.000 -0.207 0.000 1.360 54 F CB -0.730 38.109 39.000 -0.268 0.000 1.041 54 F HN 0.316 nan 8.300 nan 0.000 0.512 55 G N 0.389 109.126 108.800 -0.105 0.000 2.422 55 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.218 55 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.218 55 G C 1.775 176.586 174.900 -0.148 0.000 1.146 55 G CA 0.991 45.996 45.100 -0.158 0.000 0.769 55 G HN 0.427 nan 8.290 nan 0.000 0.547 56 L N -0.203 120.990 121.223 -0.049 0.000 2.156 56 L HA 0.096 4.435 4.340 -0.002 0.000 0.208 56 L C 2.750 179.631 176.870 0.018 0.000 1.095 56 L CA 0.334 55.195 54.840 0.036 0.000 0.770 56 L CB -0.292 41.894 42.059 0.212 0.000 0.914 56 L HN 0.188 nan 8.230 nan 0.000 0.439 57 I N -0.040 120.493 120.570 -0.062 0.000 2.163 57 I HA -0.269 3.900 4.170 -0.002 0.000 0.240 57 I C 2.559 178.520 176.117 -0.261 0.000 1.081 57 I CA 1.329 62.575 61.300 -0.090 0.000 1.353 57 I CB -0.188 37.749 38.000 -0.105 0.000 1.054 57 I HN 0.132 nan 8.210 nan 0.000 0.407 58 K N 0.691 120.788 120.400 -0.506 0.000 2.020 58 K HA -0.219 4.099 4.320 -0.002 0.000 0.212 58 K C 2.309 178.744 176.600 -0.274 0.000 1.050 58 K CA 2.255 58.263 56.287 -0.466 0.000 0.929 58 K CB -0.306 31.854 32.500 -0.567 0.000 0.714 58 K HN 0.420 nan 8.250 nan 0.000 0.443 59 S N 0.649 116.195 115.700 -0.256 0.000 2.383 59 S HA -0.175 4.294 4.470 -0.002 0.000 0.227 59 S C 2.037 176.567 174.600 -0.117 0.000 1.026 59 S CA 1.111 59.165 58.200 -0.244 0.000 0.981 59 S CB -0.204 62.773 63.200 -0.371 0.000 0.818 59 S HN 0.320 nan 8.310 nan 0.000 0.472 60 E N 0.664 120.779 120.200 -0.142 0.000 2.085 60 E HA -0.176 4.173 4.350 -0.002 0.000 0.194 60 E C 2.033 178.337 176.600 -0.494 0.000 0.994 60 E CA 1.344 57.623 56.400 -0.202 0.000 0.801 60 E CB -0.207 29.435 29.700 -0.097 0.000 0.743 60 E HN 0.486 nan 8.360 nan 0.000 0.453 61 L N 0.885 121.891 121.223 -0.361 0.000 2.056 61 L HA -0.118 4.221 4.340 -0.002 0.000 0.207 61 L C 2.195 178.974 176.870 -0.152 0.000 1.078 61 L CA 1.382 56.047 54.840 -0.291 0.000 0.749 61 L CB -0.370 41.618 42.059 -0.119 0.000 0.901 61 L HN 0.186 nan 8.230 nan 0.000 0.433 62 L N -2.287 118.857 121.223 -0.131 0.000 2.093 62 L HA -0.219 4.120 4.340 -0.002 0.000 0.208 62 L C 2.348 178.934 176.870 -0.474 0.000 1.085 62 L CA 1.290 56.022 54.840 -0.180 0.000 0.755 62 L CB -0.818 41.191 42.059 -0.083 0.000 0.904 62 L HN 0.470 nan 8.230 nan 0.000 0.435 63 W N 1.086 122.047 121.300 -0.565 0.000 2.333 63 W HA -0.263 4.396 4.660 -0.003 0.000 0.316 63 W C 2.355 178.649 176.519 -0.375 0.000 1.215 63 W CA 1.466 58.393 57.345 -0.697 0.000 1.278 63 W CB -0.573 28.672 29.460 -0.358 0.000 1.154 63 W HN 0.014 nan 8.180 nan 0.000 0.486 64 F N 0.079 119.823 119.950 -0.344 0.000 2.091 64 F HA -0.238 4.287 4.527 -0.002 0.000 0.299 64 F C 2.212 177.867 175.800 -0.242 0.000 1.103 64 F CA 1.157 58.846 58.000 -0.519 0.000 1.228 64 F CB -1.843 36.747 39.000 -0.683 0.000 0.984 64 F HN -0.149 nan 8.300 nan 0.000 0.477 65 L N -0.693 120.611 121.223 0.135 0.000 2.362 65 L HA -0.154 4.184 4.340 -0.002 0.000 0.219 65 L C 2.053 179.019 176.870 0.161 0.000 1.134 65 L CA 1.503 56.509 54.840 0.277 0.000 0.807 65 L CB -1.466 40.807 42.059 0.356 0.000 0.927 65 L HN 0.331 nan 8.230 nan 0.000 0.447 66 H N -1.653 117.354 119.070 -0.105 0.000 2.553 66 H HA 0.192 4.747 4.556 -0.002 0.000 0.265 66 H C 1.457 176.636 175.328 -0.247 0.000 0.964 66 H CA 0.244 56.181 56.048 -0.186 0.000 1.156 66 H CB 0.355 29.954 29.762 -0.271 0.000 1.411 66 H HN 0.376 nan 8.280 nan 0.000 0.558 67 G N 1.962 110.672 108.800 -0.150 0.000 2.160 67 G HA2 -0.276 3.682 3.960 -0.002 0.000 0.251 67 G HA3 -0.276 3.682 3.960 -0.002 0.000 0.251 67 G C -0.303 174.420 174.900 -0.296 0.000 1.008 67 G CA 0.463 45.438 45.100 -0.208 0.000 0.724 67 G HN 0.433 nan 8.290 nan 0.000 0.514 68 D N 0.116 120.260 120.400 -0.427 0.000 2.256 68 D HA 0.566 5.205 4.640 -0.002 0.000 0.250 68 D C 1.579 177.359 176.300 -0.867 0.000 1.093 68 D CA 0.452 54.167 54.000 -0.475 0.000 0.882 68 D CB 0.986 41.590 40.800 -0.327 0.000 1.185 68 D HN 0.258 nan 8.370 nan 0.000 0.437 69 T N 0.020 114.309 114.554 -0.443 0.000 3.132 69 T HA 0.219 4.567 4.350 -0.002 0.000 0.274 69 T C 0.454 175.261 174.700 0.177 0.000 1.011 69 T CA -0.627 61.239 62.100 -0.392 0.000 0.899 69 T CB -0.461 68.227 68.868 -0.299 0.000 1.089 69 T HN 0.252 nan 8.240 nan 0.000 0.543 70 N N 1.598 120.517 118.700 0.365 0.000 2.422 70 N HA 0.409 5.148 4.740 -0.002 0.000 0.266 70 N C 1.366 177.148 175.510 0.453 0.000 1.007 70 N CA -0.692 52.571 53.050 0.355 0.000 0.941 70 N CB 0.827 39.440 38.487 0.210 0.000 1.115 70 N HN 0.386 nan 8.380 nan 0.000 0.492 71 I N 1.398 122.140 120.570 0.287 0.000 2.850 71 I HA -0.158 4.011 4.170 -0.002 0.000 0.266 71 I C 2.150 178.259 176.117 -0.014 0.000 1.257 71 I CA 0.757 62.085 61.300 0.047 0.000 1.465 71 I CB -0.135 37.936 38.000 0.118 0.000 1.091 71 I HN 0.576 nan 8.210 nan 0.000 0.467 72 R N 1.343 121.881 120.500 0.062 0.000 2.096 72 R HA -0.276 4.062 4.340 -0.002 0.000 0.240 72 R C 2.270 178.597 176.300 0.044 0.000 1.139 72 R CA 2.377 58.486 56.100 0.015 0.000 0.952 72 R CB -0.703 29.616 30.300 0.031 0.000 0.854 72 R HN 0.511 nan 8.270 nan 0.000 0.436 73 F N 1.169 121.116 119.950 -0.004 0.000 2.161 73 F HA -0.175 4.351 4.527 -0.003 0.000 0.300 73 F C 1.764 177.562 175.800 -0.003 0.000 1.089 73 F CA 1.529 59.559 58.000 0.050 0.000 1.282 73 F CB -0.066 39.050 39.000 0.195 0.000 1.010 73 F HN 0.021 nan 8.300 nan 0.000 0.485 74 L N -0.371 120.758 121.223 -0.157 0.000 2.044 74 L HA -0.201 4.138 4.340 -0.002 0.000 0.205 74 L C 2.476 179.186 176.870 -0.268 0.000 1.075 74 L CA 1.006 55.660 54.840 -0.310 0.000 0.747 74 L CB -0.849 40.903 42.059 -0.512 0.000 0.903 74 L HN 0.174 nan 8.230 nan 0.000 0.435 75 L N -0.346 120.714 121.223 -0.271 0.000 2.051 75 L HA -0.296 4.043 4.340 -0.002 0.000 0.214 75 L C 2.533 179.238 176.870 -0.274 0.000 1.076 75 L CA 1.477 56.129 54.840 -0.313 0.000 0.758 75 L CB -0.620 41.294 42.059 -0.243 0.000 0.890 75 L HN 0.394 nan 8.230 nan 0.000 0.433 76 Q N -1.123 118.509 119.800 -0.280 0.000 2.500 76 Q HA -0.153 4.186 4.340 -0.002 0.000 0.213 76 Q C 0.743 176.385 176.000 -0.597 0.000 0.974 76 Q CA 0.830 56.399 55.803 -0.390 0.000 0.918 76 Q CB -0.013 28.480 28.738 -0.409 0.000 0.980 76 Q HN 0.644 nan 8.270 nan 0.000 0.505 77 H N -0.953 117.914 119.070 -0.340 0.000 2.785 77 H HA 0.310 4.865 4.556 -0.002 0.000 0.268 77 H C -0.434 174.774 175.328 -0.201 0.000 1.153 77 H CA -0.351 55.524 56.048 -0.288 0.000 1.111 77 H CB 0.707 30.243 29.762 -0.376 0.000 1.633 77 H HN 0.017 nan 8.280 nan 0.000 0.576 78 R N 0.908 121.331 120.500 -0.129 0.000 3.532 78 R HA -0.157 4.181 4.340 -0.002 0.000 0.284 78 R C -0.754 175.532 176.300 -0.023 0.000 1.140 78 R CA 0.284 56.349 56.100 -0.058 0.000 0.768 78 R CB -1.926 28.387 30.300 0.022 0.000 1.252 78 R HN 0.312 nan 8.270 nan 0.000 0.454 79 N N 0.502 119.098 118.700 -0.175 0.000 2.483 79 N HA 0.147 4.886 4.740 -0.002 0.000 0.267 79 N C 0.106 175.504 175.510 -0.187 0.000 0.998 79 N CA -0.400 52.601 53.050 -0.082 0.000 0.918 79 N CB 0.710 39.144 38.487 -0.088 0.000 1.215 79 N HN 0.214 nan 8.380 nan 0.000 0.500 80 H N 3.939 123.035 119.070 0.044 0.000 2.542 80 H HA 0.132 4.687 4.556 -0.002 0.000 0.283 80 H C 1.549 176.944 175.328 0.112 0.000 1.059 80 H CA 0.060 56.151 56.048 0.071 0.000 1.162 80 H CB 1.212 31.006 29.762 0.053 0.000 1.539 80 H HN 0.637 nan 8.280 nan 0.000 0.543 81 I N -2.672 118.003 120.570 0.175 0.000 2.756 81 I HA -0.109 4.059 4.170 -0.002 0.000 0.262 81 I C 1.112 177.329 176.117 0.166 0.000 1.225 81 I CA 1.137 62.501 61.300 0.105 0.000 1.472 81 I CB -0.270 37.704 38.000 -0.044 0.000 1.094 81 I HN 0.041 nan 8.210 nan 0.000 0.454 82 W N 1.744 123.183 121.300 0.232 0.000 3.278 82 W HA 0.157 4.815 4.660 -0.003 0.000 0.308 82 W C 1.651 178.468 176.519 0.497 0.000 1.253 82 W CA -0.252 57.333 57.345 0.400 0.000 1.759 82 W CB 0.023 29.598 29.460 0.192 0.000 1.093 82 W HN 0.085 nan 8.180 nan 0.000 0.648 83 D N 1.058 121.754 120.400 0.494 0.000 2.116 83 D HA -0.234 4.405 4.640 -0.002 0.000 0.193 83 D C 2.117 178.658 176.300 0.403 0.000 0.998 83 D CA 1.867 56.125 54.000 0.430 0.000 0.836 83 D CB -0.360 40.632 40.800 0.320 0.000 0.951 83 D HN 0.244 nan 8.370 nan 0.000 0.449 84 E N 0.305 120.653 120.200 0.245 0.000 2.110 84 E HA -0.181 4.168 4.350 -0.002 0.000 0.193 84 E C 2.287 178.968 176.600 0.136 0.000 0.988 84 E CA 0.704 57.173 56.400 0.115 0.000 0.804 84 E CB -0.872 28.769 29.700 -0.099 0.000 0.745 84 E HN 0.558 nan 8.360 nan 0.000 0.458 85 W N 1.089 122.605 121.300 0.359 0.000 2.425 85 W HA 0.119 4.777 4.660 -0.003 0.000 0.277 85 W C 2.382 179.087 176.519 0.309 0.000 1.231 85 W CA 0.856 58.400 57.345 0.331 0.000 1.248 85 W CB -0.382 29.298 29.460 0.367 0.000 1.117 85 W HN 0.180 nan 8.180 nan 0.000 0.568 86 A N 0.317 123.472 122.820 0.557 0.000 1.855 86 A HA -0.161 4.157 4.320 -0.002 0.000 0.213 86 A C 1.763 179.465 177.584 0.196 0.000 1.195 86 A CA 1.142 53.467 52.037 0.479 0.000 0.610 86 A CB -1.470 17.919 19.000 0.648 0.000 0.837 86 A HN 0.159 nan 8.150 nan 0.000 0.444 87 F N 1.232 121.011 119.950 -0.284 0.000 2.115 87 F HA -0.237 4.289 4.527 -0.001 0.000 0.300 87 F C 2.238 177.784 175.800 -0.424 0.000 1.092 87 F CA 2.280 59.782 58.000 -0.832 0.000 1.245 87 F CB -0.117 38.527 39.000 -0.593 0.000 0.995 87 F HN 0.405 nan 8.300 nan 0.000 0.481 88 E N 0.647 120.784 120.200 -0.105 0.000 2.153 88 E HA -0.277 4.072 4.350 -0.002 0.000 0.194 88 E C 2.228 178.781 176.600 -0.079 0.000 0.988 88 E CA 1.336 57.711 56.400 -0.041 0.000 0.811 88 E CB -0.308 29.532 29.700 0.234 0.000 0.746 88 E HN 0.525 nan 8.360 nan 0.000 0.466 89 K N 0.009 120.432 120.400 0.038 0.000 2.228 89 K HA -0.109 4.210 4.320 -0.002 0.000 0.202 89 K C 2.051 178.716 176.600 0.107 0.000 1.051 89 K CA 0.864 57.224 56.287 0.123 0.000 0.960 89 K CB -0.306 32.341 32.500 0.245 0.000 0.743 89 K HN 0.298 nan 8.250 nan 0.000 0.458 90 W N 0.723 121.821 121.300 -0.337 0.000 2.525 90 W HA -0.085 4.575 4.660 0.000 0.000 0.288 90 W C 1.201 177.298 176.519 -0.703 0.000 1.200 90 W CA 0.309 57.248 57.345 -0.676 0.000 1.349 90 W CB -0.097 28.849 29.460 -0.857 0.000 1.102 90 W HN -0.178 nan 8.180 nan 0.000 0.558 91 V N 2.136 121.302 119.914 -1.248 0.000 2.407 91 V HA -0.275 3.844 4.120 -0.002 0.000 0.248 91 V C 2.095 177.756 176.094 -0.722 0.000 1.055 91 V CA 2.291 63.678 62.300 -1.521 0.000 1.049 91 V CB -0.855 30.111 31.823 -1.428 0.000 0.662 91 V HN -0.032 nan 8.190 nan 0.000 0.455 92 K N 0.886 121.042 120.400 -0.408 0.000 2.505 92 K HA 0.039 4.357 4.320 -0.002 0.000 0.192 92 K C 0.877 177.407 176.600 -0.117 0.000 1.025 92 K CA 0.233 56.416 56.287 -0.174 0.000 1.086 92 K CB -0.166 32.287 32.500 -0.079 0.000 0.840 92 K HN 0.654 nan 8.250 nan 0.000 0.514 93 S N -0.743 114.849 115.700 -0.180 0.000 2.722 93 S HA 0.145 4.613 4.470 -0.002 0.000 0.292 93 S C 0.655 175.212 174.600 -0.071 0.000 1.135 93 S CA -0.499 57.669 58.200 -0.054 0.000 1.003 93 S CB 1.172 64.425 63.200 0.088 0.000 1.067 93 S HN 0.282 nan 8.310 nan 0.000 0.546 94 D N -0.370 120.036 120.400 0.009 0.000 2.323 94 D HA -0.083 4.556 4.640 -0.002 0.000 0.209 94 D C 1.179 177.459 176.300 -0.034 0.000 0.973 94 D CA 0.474 54.479 54.000 0.008 0.000 0.874 94 D CB -0.150 40.687 40.800 0.060 0.000 0.930 94 D HN 0.789 nan 8.370 nan 0.000 0.521 95 E N -0.401 119.810 120.200 0.017 0.000 2.435 95 E HA -0.104 4.244 4.350 -0.002 0.000 0.195 95 E C -0.281 176.165 176.600 -0.256 0.000 1.029 95 E CA -0.235 56.217 56.400 0.087 0.000 0.865 95 E CB 0.106 30.102 29.700 0.495 0.000 0.833 95 E HN 0.180 nan 8.360 nan 0.000 0.510 96 Y N 0.935 120.763 120.300 -0.787 0.000 2.327 96 Y HA 0.179 4.727 4.550 -0.003 0.000 0.336 96 Y C -0.952 174.443 175.900 -0.843 0.000 1.035 96 Y CA -0.601 56.846 58.100 -1.088 0.000 1.165 96 Y CB 0.574 38.173 38.460 -1.434 0.000 1.181 96 Y HN -0.003 nan 8.280 nan 0.000 0.494 97 H N 5.423 124.104 119.070 -0.650 0.000 2.429 97 H HA 0.471 5.026 4.556 -0.003 0.000 0.231 97 H C -0.052 174.953 175.328 -0.540 0.000 1.416 97 H CA -0.253 55.472 56.048 -0.538 0.000 1.443 97 H CB 0.566 30.211 29.762 -0.195 0.000 1.591 97 H HN 0.884 nan 8.280 nan 0.000 0.507 98 G N 0.926 109.218 108.800 -0.845 0.000 2.788 98 G HA2 0.427 4.386 3.960 -0.002 0.000 0.293 98 G HA3 0.427 4.386 3.960 -0.002 0.000 0.293 98 G C -2.888 171.856 174.900 -0.261 0.000 1.392 98 G CA -1.728 43.152 45.100 -0.367 0.000 0.810 98 G HN -0.047 nan 8.290 nan 0.000 0.508 99 P HA 0.159 nan 4.420 nan 0.000 0.263 99 P C -0.719 176.654 177.300 0.121 0.000 1.195 99 P CA 0.066 63.188 63.100 0.038 0.000 0.762 99 P CB 0.468 32.206 31.700 0.062 0.000 0.799 100 D N 4.070 124.538 120.400 0.114 0.000 2.341 100 D HA 0.216 4.855 4.640 -0.002 0.000 0.245 100 D C 0.487 176.933 176.300 0.243 0.000 1.106 100 D CA 0.441 54.541 54.000 0.167 0.000 0.905 100 D CB 0.584 41.440 40.800 0.094 0.000 1.202 100 D HN 0.306 nan 8.370 nan 0.000 0.426 101 M N -0.239 119.505 119.600 0.239 0.000 2.031 101 M HA 0.240 4.719 4.480 -0.002 0.000 0.273 101 M C -0.114 176.311 176.300 0.207 0.000 0.904 101 M CA -0.692 54.796 55.300 0.315 0.000 0.963 101 M CB 0.810 33.731 32.600 0.535 0.000 1.707 101 M HN -0.060 nan 8.290 nan 0.000 0.427 102 T N 0.178 114.801 114.554 0.115 0.000 2.833 102 T HA -0.070 4.279 4.350 -0.002 0.000 0.269 102 T C 0.251 174.968 174.700 0.029 0.000 1.054 102 T CA 1.683 63.814 62.100 0.053 0.000 1.135 102 T CB -0.173 68.701 68.868 0.011 0.000 0.869 102 T HN 0.744 nan 8.240 nan 0.000 0.466 103 D N 0.543 120.955 120.400 0.019 0.000 2.668 103 D HA 0.225 4.864 4.640 -0.002 0.000 0.247 103 D C -0.345 175.889 176.300 -0.110 0.000 1.268 103 D CA -0.823 53.116 54.000 -0.102 0.000 0.842 103 D CB -0.188 40.516 40.800 -0.160 0.000 1.399 103 D HN 0.223 nan 8.370 nan 0.000 0.530 104 F N 0.460 120.382 119.950 -0.047 0.000 2.514 104 F HA 0.481 5.006 4.527 -0.003 0.000 0.309 104 F C 1.723 177.413 175.800 -0.184 0.000 1.279 104 F CA 0.607 58.562 58.000 -0.077 0.000 1.304 104 F CB 0.049 38.969 39.000 -0.134 0.000 1.223 104 F HN 0.286 nan 8.300 nan 0.000 0.563 105 G N -0.534 108.129 108.800 -0.229 0.000 3.548 105 G HA2 -0.425 3.534 3.960 -0.002 0.000 0.224 105 G HA3 -0.425 3.534 3.960 -0.002 0.000 0.224 105 G C 1.471 176.281 174.900 -0.149 0.000 1.351 105 G CA 0.706 45.657 45.100 -0.248 0.000 0.905 105 G HN 1.047 nan 8.290 nan 0.000 0.561 106 H N 1.651 120.546 119.070 -0.292 0.000 2.299 106 H HA 0.061 4.616 4.556 -0.002 0.000 0.302 106 H C 2.913 178.110 175.328 -0.219 0.000 1.078 106 H CA 1.648 57.546 56.048 -0.250 0.000 1.323 106 H CB 0.105 29.707 29.762 -0.267 0.000 1.381 106 H HN 0.507 nan 8.280 nan 0.000 0.498 107 R N 0.040 120.403 120.500 -0.229 0.000 2.189 107 R HA -0.012 4.326 4.340 -0.002 0.000 0.218 107 R C 2.450 178.588 176.300 -0.270 0.000 1.074 107 R CA 0.896 56.757 56.100 -0.398 0.000 0.991 107 R CB 0.152 30.005 30.300 -0.746 0.000 0.883 107 R HN 0.184 nan 8.270 nan 0.000 0.457 108 S N 1.056 116.729 115.700 -0.045 0.000 2.428 108 S HA -0.111 4.357 4.470 -0.002 0.000 0.230 108 S C 1.703 176.380 174.600 0.128 0.000 1.014 108 S CA 0.946 59.257 58.200 0.186 0.000 0.957 108 S CB 0.045 63.274 63.200 0.048 0.000 0.784 108 S HN 0.375 nan 8.310 nan 0.000 0.499 109 Q N 0.851 120.660 119.800 0.015 0.000 2.163 109 Q HA 0.042 4.380 4.340 -0.002 0.000 0.198 109 Q C 1.957 177.954 176.000 -0.004 0.000 0.954 109 Q CA 0.807 56.623 55.803 0.021 0.000 0.851 109 Q CB -0.001 28.732 28.738 -0.009 0.000 0.928 109 Q HN 0.447 nan 8.270 nan 0.000 0.459 110 K N 1.072 121.427 120.400 -0.075 0.000 1.964 110 K HA -0.096 4.222 4.320 -0.002 0.000 0.218 110 K C 0.218 176.815 176.600 -0.006 0.000 1.043 110 K CA 1.087 57.329 56.287 -0.074 0.000 0.966 110 K CB -0.332 32.078 32.500 -0.150 0.000 0.739 110 K HN 0.094 nan 8.250 nan 0.000 0.443 111 D N 1.076 121.483 120.400 0.012 0.000 2.506 111 D HA -0.030 4.609 4.640 -0.002 0.000 0.234 111 D C -2.051 174.328 176.300 0.131 0.000 1.143 111 D CA -0.463 53.591 54.000 0.089 0.000 0.871 111 D CB 0.664 41.572 40.800 0.180 0.000 1.190 111 D HN 0.105 nan 8.370 nan 0.000 0.459 112 P HA 0.190 nan 4.420 nan 0.000 0.269 112 P C -0.223 177.149 177.300 0.120 0.000 1.478 112 P CA 0.124 63.291 63.100 0.112 0.000 1.045 112 P CB 0.621 32.366 31.700 0.074 0.000 1.512 113 E N -2.344 117.947 120.200 0.152 0.000 2.653 113 E HA 0.138 4.487 4.350 -0.002 0.000 0.218 113 E C 0.734 177.443 176.600 0.182 0.000 0.911 113 E CA -0.097 56.386 56.400 0.138 0.000 1.355 113 E CB 0.011 29.773 29.700 0.102 0.000 1.314 113 E HN 0.094 nan 8.360 nan 0.000 0.686 114 F N 1.503 121.504 119.950 0.084 0.000 2.234 114 F HA 0.137 4.663 4.527 -0.002 0.000 0.296 114 F C 2.057 177.949 175.800 0.154 0.000 1.089 114 F CA 1.318 59.377 58.000 0.100 0.000 1.343 114 F CB 0.100 39.141 39.000 0.069 0.000 1.040 114 F HN -0.019 nan 8.300 nan 0.000 0.498 115 A N 0.569 123.594 122.820 0.342 0.000 2.139 115 A HA -0.091 4.228 4.320 -0.002 0.000 0.221 115 A C 2.268 180.039 177.584 0.312 0.000 1.159 115 A CA 1.630 53.874 52.037 0.344 0.000 0.662 115 A CB -1.355 17.873 19.000 0.380 0.000 0.796 115 A HN 0.542 nan 8.150 nan 0.000 0.463 116 A N -0.957 121.955 122.820 0.152 0.000 1.903 116 A HA 0.159 4.477 4.320 -0.002 0.000 0.213 116 A C 2.180 179.775 177.584 0.018 0.000 1.185 116 A CA 1.340 53.432 52.037 0.092 0.000 0.628 116 A CB -0.678 18.361 19.000 0.064 0.000 0.830 116 A HN 0.303 nan 8.150 nan 0.000 0.446 117 V N -0.984 118.894 119.914 -0.061 0.000 2.270 117 V HA -0.251 3.867 4.120 -0.002 0.000 0.245 117 V C 2.361 178.370 176.094 -0.141 0.000 1.043 117 V CA 2.127 64.363 62.300 -0.105 0.000 1.014 117 V CB -0.987 30.754 31.823 -0.136 0.000 0.645 117 V HN 0.716 nan 8.190 nan 0.000 0.447 118 Y N 1.520 121.550 120.300 -0.451 0.000 2.081 118 Y HA -0.348 4.201 4.550 -0.002 0.000 0.280 118 Y C 2.482 178.163 175.900 -0.364 0.000 1.163 118 Y CA 2.345 60.174 58.100 -0.450 0.000 1.135 118 Y CB -0.866 37.239 38.460 -0.590 0.000 0.970 118 Y HN 0.465 nan 8.280 nan 0.000 0.498 119 H N -1.070 117.729 119.070 -0.452 0.000 2.518 119 H HA -0.066 4.489 4.556 -0.002 0.000 0.289 119 H C 1.978 177.112 175.328 -0.324 0.000 1.051 119 H CA 1.201 56.952 56.048 -0.495 0.000 1.280 119 H CB 0.131 29.739 29.762 -0.255 0.000 1.380 119 H HN 0.391 nan 8.280 nan 0.000 0.566 120 E N 0.662 120.794 120.200 -0.114 0.000 2.075 120 E HA -0.099 4.250 4.350 -0.002 0.000 0.190 120 E C 1.858 178.437 176.600 -0.036 0.000 0.969 120 E CA 0.829 57.196 56.400 -0.056 0.000 0.815 120 E CB 0.087 29.778 29.700 -0.015 0.000 0.776 120 E HN 0.287 nan 8.360 nan 0.000 0.457 121 E N 0.291 120.484 120.200 -0.012 0.000 2.070 121 E HA -0.233 4.115 4.350 -0.002 0.000 0.197 121 E C 2.037 178.701 176.600 0.106 0.000 1.004 121 E CA 1.662 58.152 56.400 0.151 0.000 0.805 121 E CB -0.479 29.398 29.700 0.295 0.000 0.744 121 E HN 0.330 nan 8.360 nan 0.000 0.451 122 M N 0.873 120.253 119.600 -0.366 0.000 2.159 122 M HA -0.070 4.409 4.480 -0.002 0.000 0.263 122 M C 2.024 178.240 176.300 -0.139 0.000 1.063 122 M CA 1.851 56.792 55.300 -0.599 0.000 1.110 122 M CB -0.275 31.631 32.600 -1.158 0.000 1.374 122 M HN 0.040 nan 8.290 nan 0.000 0.411 123 A N -0.525 122.223 122.820 -0.119 0.000 2.015 123 A HA -0.146 4.173 4.320 -0.002 0.000 0.219 123 A C 2.227 179.827 177.584 0.027 0.000 1.163 123 A CA 1.779 53.796 52.037 -0.033 0.000 0.646 123 A CB -0.673 18.299 19.000 -0.047 0.000 0.806 123 A HN 0.619 nan 8.150 nan 0.000 0.448 124 K N -1.540 118.900 120.400 0.066 0.000 2.044 124 K HA -0.027 4.292 4.320 -0.002 0.000 0.204 124 K C 1.772 178.404 176.600 0.053 0.000 1.045 124 K CA 1.042 57.369 56.287 0.067 0.000 0.951 124 K CB -0.322 32.250 32.500 0.121 0.000 0.738 124 K HN 0.328 nan 8.250 nan 0.000 0.443 125 F N 2.949 122.912 119.950 0.021 0.000 2.063 125 F HA -0.324 4.203 4.527 -0.001 0.000 0.298 125 F C 1.606 177.418 175.800 0.021 0.000 1.109 125 F CA 2.156 60.159 58.000 0.005 0.000 1.212 125 F CB -0.413 38.730 39.000 0.239 0.000 0.973 125 F HN 0.160 nan 8.300 nan 0.000 0.480 126 D N 0.003 120.421 120.400 0.030 0.000 2.158 126 D HA -0.221 4.418 4.640 -0.002 0.000 0.197 126 D C 1.852 178.073 176.300 -0.132 0.000 0.995 126 D CA 1.823 55.786 54.000 -0.063 0.000 0.846 126 D CB -0.576 40.279 40.800 0.091 0.000 0.941 126 D HN 0.540 nan 8.370 nan 0.000 0.456 127 D N -0.418 119.933 120.400 -0.081 0.000 2.137 127 D HA -0.047 4.592 4.640 -0.002 0.000 0.202 127 D C 2.087 178.347 176.300 -0.068 0.000 0.970 127 D CA 0.504 54.487 54.000 -0.028 0.000 0.837 127 D CB 0.209 41.030 40.800 0.035 0.000 0.981 127 D HN -0.090 nan 8.370 nan 0.000 0.475 128 R N -0.297 120.073 120.500 -0.217 0.000 2.105 128 R HA -0.097 4.242 4.340 -0.002 0.000 0.239 128 R C 2.052 178.234 176.300 -0.197 0.000 1.135 128 R CA 1.026 56.907 56.100 -0.365 0.000 0.967 128 R CB -0.268 29.472 30.300 -0.933 0.000 0.861 128 R HN 0.113 nan 8.270 nan 0.000 0.442 129 V N 0.633 120.424 119.914 -0.204 0.000 2.427 129 V HA -0.210 3.908 4.120 -0.002 0.000 0.248 129 V C 2.158 178.162 176.094 -0.151 0.000 1.051 129 V CA 1.559 63.780 62.300 -0.131 0.000 1.048 129 V CB -0.297 31.315 31.823 -0.353 0.000 0.666 129 V HN 0.359 nan 8.190 nan 0.000 0.456 130 L N -0.950 120.120 121.223 -0.255 0.000 2.201 130 L HA -0.154 4.185 4.340 -0.002 0.000 0.212 130 L C 2.001 178.567 176.870 -0.507 0.000 1.105 130 L CA 1.690 56.271 54.840 -0.431 0.000 0.775 130 L CB -0.309 41.361 42.059 -0.647 0.000 0.913 130 L HN 0.504 nan 8.230 nan 0.000 0.440 131 H N -3.761 115.273 119.070 -0.059 0.000 3.440 131 H HA 0.138 4.693 4.556 -0.002 0.000 0.259 131 H C -0.253 175.054 175.328 -0.034 0.000 1.120 131 H CA -0.311 55.708 56.048 -0.048 0.000 1.191 131 H CB 0.902 30.626 29.762 -0.063 0.000 1.537 131 H HN -0.031 nan 8.280 nan 0.000 0.547 132 D N 0.700 121.136 120.400 0.061 0.000 2.464 132 D HA 0.042 4.681 4.640 -0.002 0.000 0.243 132 D C 0.210 176.565 176.300 0.091 0.000 1.104 132 D CA -0.272 53.767 54.000 0.065 0.000 0.883 132 D CB 0.730 41.544 40.800 0.024 0.000 1.050 132 D HN 0.037 nan 8.370 nan 0.000 0.524 133 D N 2.645 123.083 120.400 0.064 0.000 2.133 133 D HA -0.205 4.434 4.640 -0.002 0.000 0.192 133 D C 1.736 178.069 176.300 0.054 0.000 1.001 133 D CA 1.657 55.687 54.000 0.050 0.000 0.844 133 D CB 0.019 40.841 40.800 0.036 0.000 0.944 133 D HN 0.559 nan 8.370 nan 0.000 0.447 134 A N -0.257 122.606 122.820 0.072 0.000 1.968 134 A HA -0.086 4.233 4.320 -0.002 0.000 0.217 134 A C 2.046 179.679 177.584 0.082 0.000 1.169 134 A CA 0.632 52.706 52.037 0.062 0.000 0.638 134 A CB -0.761 18.280 19.000 0.069 0.000 0.812 134 A HN 0.235 nan 8.150 nan 0.000 0.446 135 F N 0.912 120.857 119.950 -0.008 0.000 2.206 135 F HA 0.031 4.557 4.527 -0.003 0.000 0.298 135 F C 2.459 178.266 175.800 0.012 0.000 1.090 135 F CA 0.982 58.995 58.000 0.021 0.000 1.323 135 F CB -0.282 38.693 39.000 -0.042 0.000 1.028 135 F HN 0.239 nan 8.300 nan 0.000 0.492 136 A N 0.383 123.251 122.820 0.080 0.000 1.902 136 A HA -0.060 4.258 4.320 -0.002 0.000 0.217 136 A C 2.400 179.951 177.584 -0.054 0.000 1.181 136 A CA 1.678 53.712 52.037 -0.006 0.000 0.623 136 A CB -1.531 17.483 19.000 0.024 0.000 0.818 136 A HN 0.463 nan 8.150 nan 0.000 0.443 137 A N -0.509 122.277 122.820 -0.056 0.000 1.933 137 A HA -0.164 4.155 4.320 -0.002 0.000 0.218 137 A C 2.137 179.630 177.584 -0.153 0.000 1.175 137 A CA 2.033 54.025 52.037 -0.075 0.000 0.628 137 A CB -0.365 18.601 19.000 -0.056 0.000 0.814 137 A HN 0.541 nan 8.150 nan 0.000 0.444 138 K N -2.667 117.568 120.400 -0.275 0.000 2.137 138 K HA -0.030 4.289 4.320 -0.002 0.000 0.202 138 K C 1.071 177.281 176.600 -0.650 0.000 1.052 138 K CA 1.302 57.275 56.287 -0.524 0.000 0.961 138 K CB -0.041 32.022 32.500 -0.729 0.000 0.741 138 K HN 0.551 nan 8.250 nan 0.000 0.452 139 Y N -2.169 117.976 120.300 -0.258 0.000 2.452 139 Y HA 0.281 4.830 4.550 -0.003 0.000 0.262 139 Y C 1.832 177.752 175.900 0.033 0.000 1.089 139 Y CA 0.058 58.071 58.100 -0.146 0.000 1.262 139 Y CB 0.363 38.598 38.460 -0.375 0.000 1.236 139 Y HN 0.072 nan 8.280 nan 0.000 0.512 140 G N -0.595 108.251 108.800 0.077 0.000 2.484 140 G HA2 -0.145 3.814 3.960 -0.002 0.000 0.218 140 G HA3 -0.145 3.814 3.960 -0.002 0.000 0.218 140 G C 0.118 175.119 174.900 0.167 0.000 1.130 140 G CA 0.438 45.609 45.100 0.119 0.000 0.784 140 G HN 0.117 nan 8.290 nan 0.000 0.543 141 D N 0.290 120.752 120.400 0.103 0.000 2.313 141 D HA 0.252 4.891 4.640 -0.002 0.000 0.239 141 D C 1.438 177.795 176.300 0.096 0.000 1.142 141 D CA -0.372 53.674 54.000 0.078 0.000 0.847 141 D CB 1.114 41.913 40.800 -0.002 0.000 1.082 141 D HN 0.012 nan 8.370 nan 0.000 0.480 142 L N 3.134 124.426 121.223 0.114 0.000 2.478 142 L HA 0.153 4.491 4.340 -0.002 0.000 0.223 142 L C 1.872 178.736 176.870 -0.011 0.000 1.140 142 L CA 0.515 55.417 54.840 0.104 0.000 0.842 142 L CB -0.476 41.667 42.059 0.140 0.000 0.953 142 L HN 0.743 nan 8.230 nan 0.000 0.452 143 G N 0.818 109.574 108.800 -0.073 0.000 3.031 143 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.289 143 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.289 143 G C 0.169 174.955 174.900 -0.190 0.000 1.393 143 G CA -0.090 44.937 45.100 -0.122 0.000 1.010 143 G HN 0.112 nan 8.290 nan 0.000 0.579 144 L N 2.420 123.525 121.223 -0.197 0.000 2.466 144 L HA 0.531 4.870 4.340 -0.002 0.000 0.248 144 L C 0.921 177.588 176.870 -0.338 0.000 1.240 144 L CA -0.452 54.234 54.840 -0.257 0.000 1.180 144 L CB 0.161 42.079 42.059 -0.235 0.000 1.413 144 L HN 0.665 nan 8.230 nan 0.000 0.406 145 V N -3.146 116.508 119.914 -0.432 0.000 3.182 145 V HA 0.383 4.502 4.120 -0.002 0.000 0.311 145 V C 1.035 176.678 176.094 -0.751 0.000 1.221 145 V CA -0.676 61.244 62.300 -0.634 0.000 1.060 145 V CB 0.793 32.196 31.823 -0.700 0.000 1.164 145 V HN 0.243 nan 8.190 nan 0.000 0.466 146 Y N 1.452 121.293 120.300 -0.765 0.000 2.151 146 Y HA -0.037 4.512 4.550 -0.002 0.000 0.284 146 Y C 2.661 177.931 175.900 -1.051 0.000 1.166 146 Y CA 2.531 59.954 58.100 -1.129 0.000 1.163 146 Y CB -1.135 36.018 38.460 -2.178 0.000 0.974 146 Y HN 0.822 nan 8.280 nan 0.000 0.511 147 G N -0.519 107.822 108.800 -0.766 0.000 2.440 147 G HA2 -0.308 3.650 3.960 -0.002 0.000 0.218 147 G HA3 -0.308 3.650 3.960 -0.002 0.000 0.218 147 G C 1.842 176.566 174.900 -0.294 0.000 1.154 147 G CA 1.548 46.339 45.100 -0.514 0.000 0.767 147 G HN 0.508 nan 8.290 nan 0.000 0.552 148 S N 0.127 115.640 115.700 -0.311 0.000 2.387 148 S HA -0.078 4.390 4.470 -0.002 0.000 0.226 148 S C 2.211 176.784 174.600 -0.045 0.000 1.026 148 S CA 1.467 59.563 58.200 -0.173 0.000 0.972 148 S CB -0.292 62.788 63.200 -0.199 0.000 0.814 148 S HN 0.436 nan 8.310 nan 0.000 0.477 149 Q N -0.031 119.743 119.800 -0.044 0.000 2.123 149 Q HA 0.059 4.397 4.340 -0.002 0.000 0.199 149 Q C 1.720 178.030 176.000 0.517 0.000 0.966 149 Q CA 1.433 57.364 55.803 0.212 0.000 0.845 149 Q CB -0.256 28.603 28.738 0.201 0.000 0.907 149 Q HN 0.652 nan 8.270 nan 0.000 0.439 150 W N 0.388 121.772 121.300 0.140 0.000 2.418 150 W HA 0.007 4.666 4.660 -0.002 0.000 0.292 150 W C 1.535 178.112 176.519 0.096 0.000 1.213 150 W CA 0.846 58.285 57.345 0.157 0.000 1.283 150 W CB -0.011 29.543 29.460 0.156 0.000 1.119 150 W HN 0.076 nan 8.180 nan 0.000 0.542 151 R N -1.595 119.060 120.500 0.258 0.000 2.487 151 R HA 0.406 4.744 4.340 -0.002 0.000 0.272 151 R C 0.319 176.650 176.300 0.052 0.000 0.928 151 R CA 0.557 56.709 56.100 0.086 0.000 1.077 151 R CB 0.693 30.955 30.300 -0.063 0.000 1.265 151 R HN -0.094 nan 8.270 nan 0.000 0.537 152 A N 0.693 123.566 122.820 0.088 0.000 3.292 152 A HA 0.116 4.435 4.320 -0.002 0.000 0.231 152 A C -1.128 176.534 177.584 0.130 0.000 0.952 152 A CA -0.578 51.501 52.037 0.070 0.000 1.044 152 A CB 0.025 19.020 19.000 -0.008 0.000 1.236 152 A HN 0.319 nan 8.150 nan 0.000 0.525 153 W N 3.119 124.416 121.300 -0.006 0.000 2.253 153 W HA 0.300 4.959 4.660 -0.002 0.000 0.322 153 W C -0.144 176.352 176.519 -0.038 0.000 1.342 153 W CA 0.473 57.796 57.345 -0.038 0.000 1.218 153 W CB 0.240 29.668 29.460 -0.053 0.000 1.205 153 W HN 0.760 nan 8.180 nan 0.000 0.551 154 H N 2.463 121.423 119.070 -0.184 0.000 2.800 154 H HA 0.368 4.923 4.556 -0.002 0.000 0.291 154 H C 0.507 175.873 175.328 0.064 0.000 1.076 154 H CA -0.385 55.617 56.048 -0.076 0.000 1.452 154 H CB 0.525 30.187 29.762 -0.167 0.000 1.461 154 H HN 0.200 nan 8.280 nan 0.000 0.488 155 T N 0.320 114.975 114.554 0.168 0.000 2.862 155 T HA 0.143 4.491 4.350 -0.002 0.000 0.276 155 T C 1.601 176.372 174.700 0.119 0.000 0.974 155 T CA -0.332 61.857 62.100 0.149 0.000 0.966 155 T CB 1.224 70.163 68.868 0.119 0.000 1.072 155 T HN 0.791 nan 8.240 nan 0.000 0.538 156 S N 0.281 116.037 115.700 0.094 0.000 2.399 156 S HA -0.090 4.379 4.470 -0.002 0.000 0.231 156 S C 1.416 176.049 174.600 0.055 0.000 1.022 156 S CA 0.467 58.710 58.200 0.071 0.000 0.983 156 S CB -0.643 62.591 63.200 0.056 0.000 0.803 156 S HN 0.742 nan 8.310 nan 0.000 0.480 157 K N 1.205 121.636 120.400 0.051 0.000 2.569 157 K HA 0.181 4.499 4.320 -0.002 0.000 0.193 157 K C 1.151 177.773 176.600 0.037 0.000 1.026 157 K CA 0.385 56.694 56.287 0.038 0.000 1.093 157 K CB -0.685 31.834 32.500 0.032 0.000 0.849 157 K HN 0.597 nan 8.250 nan 0.000 0.509 158 G N 2.555 111.383 108.800 0.047 0.000 2.258 158 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.274 158 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.274 158 G C -0.112 174.812 174.900 0.040 0.000 1.021 158 G CA 0.772 45.895 45.100 0.038 0.000 0.798 158 G HN 0.423 nan 8.290 nan 0.000 0.507 159 D N -1.233 119.199 120.400 0.055 0.000 2.564 159 D HA 0.787 5.426 4.640 -0.002 0.000 0.273 159 D C 0.287 176.634 176.300 0.079 0.000 1.192 159 D CA 0.152 54.184 54.000 0.053 0.000 1.080 159 D CB 1.470 42.297 40.800 0.046 0.000 1.160 159 D HN 0.005 nan 8.370 nan 0.000 0.607 160 T N 0.055 114.653 114.554 0.073 0.000 2.952 160 T HA 0.602 4.950 4.350 -0.002 0.000 0.305 160 T C -0.970 173.786 174.700 0.093 0.000 1.064 160 T CA -0.468 61.688 62.100 0.093 0.000 1.008 160 T CB 0.470 69.373 68.868 0.058 0.000 1.078 160 T HN 0.210 nan 8.240 nan 0.000 0.459 161 I N 2.743 123.396 120.570 0.138 0.000 2.509 161 I HA 0.365 4.533 4.170 -0.002 0.000 0.293 161 I C -0.424 175.759 176.117 0.110 0.000 1.020 161 I CA -0.842 60.519 61.300 0.102 0.000 1.088 161 I CB 1.982 40.023 38.000 0.067 0.000 1.267 161 I HN 0.469 nan 8.210 nan 0.000 0.430 162 D N 5.044 125.484 120.400 0.066 0.000 2.517 162 D HA 0.104 4.743 4.640 -0.002 0.000 0.220 162 D C 0.965 177.306 176.300 0.069 0.000 1.158 162 D CA 0.235 54.271 54.000 0.060 0.000 0.992 162 D CB 0.610 41.428 40.800 0.031 0.000 1.058 162 D HN 0.476 nan 8.370 nan 0.000 0.516 163 Q N 1.878 121.725 119.800 0.077 0.000 2.030 163 Q HA -0.147 4.192 4.340 -0.002 0.000 0.204 163 Q C 1.905 177.940 176.000 0.058 0.000 0.986 163 Q CA 0.914 56.730 55.803 0.022 0.000 0.843 163 Q CB 0.186 28.911 28.738 -0.021 0.000 0.904 163 Q HN 0.552 nan 8.270 nan 0.000 0.420 164 L N -0.104 121.194 121.223 0.125 0.000 2.017 164 L HA -0.145 4.194 4.340 -0.002 0.000 0.208 164 L C 2.243 179.284 176.870 0.286 0.000 1.073 164 L CA 1.589 56.551 54.840 0.203 0.000 0.745 164 L CB -0.881 41.369 42.059 0.319 0.000 0.894 164 L HN 0.367 nan 8.230 nan 0.000 0.432 165 G N -0.477 108.538 108.800 0.357 0.000 2.476 165 G HA2 -0.319 3.639 3.960 -0.002 0.000 0.218 165 G HA3 -0.319 3.639 3.960 -0.002 0.000 0.218 165 G C 1.102 176.104 174.900 0.171 0.000 1.164 165 G CA 1.040 46.378 45.100 0.396 0.000 0.768 165 G HN 0.386 nan 8.290 nan 0.000 0.560 166 D N 0.105 120.569 120.400 0.107 0.000 2.117 166 D HA -0.077 4.562 4.640 -0.002 0.000 0.197 166 D C 2.775 179.093 176.300 0.031 0.000 0.987 166 D CA 0.704 54.735 54.000 0.052 0.000 0.829 166 D CB -0.485 40.331 40.800 0.027 0.000 0.961 166 D HN 0.217 nan 8.370 nan 0.000 0.460 167 V N 1.227 121.163 119.914 0.036 0.000 2.295 167 V HA -0.225 3.894 4.120 -0.002 0.000 0.246 167 V C 2.520 178.579 176.094 -0.058 0.000 1.049 167 V CA 1.145 63.454 62.300 0.015 0.000 1.024 167 V CB -0.383 31.486 31.823 0.077 0.000 0.648 167 V HN 0.163 nan 8.190 nan 0.000 0.447 168 I N -0.063 120.462 120.570 -0.075 0.000 2.208 168 I HA -0.261 3.908 4.170 -0.002 0.000 0.245 168 I C 2.529 178.573 176.117 -0.121 0.000 1.097 168 I CA 1.676 62.876 61.300 -0.167 0.000 1.363 168 I CB -0.474 37.413 38.000 -0.189 0.000 1.051 168 I HN 0.398 nan 8.210 nan 0.000 0.413 169 E N 0.311 120.478 120.200 -0.055 0.000 2.085 169 E HA -0.262 4.087 4.350 -0.002 0.000 0.194 169 E C 2.200 178.770 176.600 -0.051 0.000 0.994 169 E CA 0.963 57.334 56.400 -0.048 0.000 0.801 169 E CB -0.182 29.513 29.700 -0.009 0.000 0.743 169 E HN 0.486 nan 8.360 nan 0.000 0.453 170 Q N 0.416 120.203 119.800 -0.021 0.000 2.124 170 Q HA -0.130 4.208 4.340 -0.002 0.000 0.202 170 Q C 2.293 178.271 176.000 -0.036 0.000 0.977 170 Q CA 1.008 56.822 55.803 0.018 0.000 0.850 170 Q CB -0.175 28.590 28.738 0.044 0.000 0.901 170 Q HN 0.442 nan 8.270 nan 0.000 0.429 171 I N 0.472 120.982 120.570 -0.100 0.000 2.286 171 I HA -0.286 3.883 4.170 -0.002 0.000 0.248 171 I C 2.100 178.118 176.117 -0.165 0.000 1.115 171 I CA 1.193 62.406 61.300 -0.145 0.000 1.392 171 I CB -0.158 37.701 38.000 -0.236 0.000 1.065 171 I HN 0.131 nan 8.210 nan 0.000 0.418 172 K N 0.234 120.537 120.400 -0.161 0.000 2.097 172 K HA -0.117 4.202 4.320 -0.002 0.000 0.205 172 K C 2.114 178.593 176.600 -0.202 0.000 1.050 172 K CA 2.000 58.185 56.287 -0.169 0.000 0.938 172 K CB -0.196 32.217 32.500 -0.146 0.000 0.718 172 K HN 0.486 nan 8.250 nan 0.000 0.442 173 T N -2.215 112.204 114.554 -0.224 0.000 3.021 173 T HA 0.017 4.366 4.350 -0.002 0.000 0.245 173 T C 0.861 175.201 174.700 -0.600 0.000 1.028 173 T CA 0.320 62.185 62.100 -0.391 0.000 1.139 173 T CB 0.054 68.683 68.868 -0.398 0.000 0.884 173 T HN 0.062 nan 8.240 nan 0.000 0.457 174 H N 1.923 120.927 119.070 -0.110 0.000 2.317 174 H HA 0.321 4.876 4.556 -0.002 0.000 0.231 174 H C -2.000 173.243 175.328 -0.141 0.000 1.442 174 H CA -1.994 53.991 56.048 -0.106 0.000 1.336 174 H CB 1.167 30.896 29.762 -0.055 0.000 1.533 174 H HN 0.319 nan 8.280 nan 0.000 0.522 175 P HA -0.163 nan 4.420 nan 0.000 0.219 175 P C 0.677 177.858 177.300 -0.198 0.000 1.146 175 P CA 1.177 64.105 63.100 -0.287 0.000 0.808 175 P CB 0.189 31.573 31.700 -0.526 0.000 0.779 176 Y N -0.502 119.773 120.300 -0.042 0.000 2.466 176 Y HA 0.219 4.767 4.550 -0.002 0.000 0.272 176 Y C 1.529 177.409 175.900 -0.034 0.000 1.169 176 Y CA -1.125 56.928 58.100 -0.078 0.000 1.285 176 Y CB -1.073 37.347 38.460 -0.068 0.000 1.078 176 Y HN -0.104 nan 8.280 nan 0.000 0.523 177 S N 1.164 116.939 115.700 0.124 0.000 2.558 177 S HA -0.021 4.448 4.470 -0.002 0.000 0.291 177 S C 1.159 175.814 174.600 0.091 0.000 1.306 177 S CA -0.192 58.056 58.200 0.081 0.000 1.056 177 S CB 0.529 63.765 63.200 0.061 0.000 0.836 177 S HN 0.529 nan 8.310 nan 0.000 0.504 178 R N 2.549 123.094 120.500 0.075 0.000 2.466 178 R HA 0.224 4.563 4.340 -0.002 0.000 0.279 178 R C 0.706 177.042 176.300 0.061 0.000 0.976 178 R CA -0.005 56.150 56.100 0.091 0.000 1.081 178 R CB 0.207 30.553 30.300 0.077 0.000 1.215 178 R HN 0.543 nan 8.270 nan 0.000 0.546 179 R N 0.557 121.084 120.500 0.046 0.000 2.586 179 R HA 0.232 4.571 4.340 -0.002 0.000 0.336 179 R C -0.250 176.071 176.300 0.034 0.000 1.060 179 R CA -0.137 55.974 56.100 0.018 0.000 1.079 179 R CB 0.515 30.807 30.300 -0.012 0.000 1.317 179 R HN 0.010 nan 8.270 nan 0.000 0.568 180 L N 2.149 123.426 121.223 0.090 0.000 2.423 180 L HA 0.287 4.626 4.340 -0.002 0.000 0.249 180 L C -0.346 176.612 176.870 0.146 0.000 1.276 180 L CA 0.179 55.112 54.840 0.155 0.000 1.199 180 L CB -0.091 42.119 42.059 0.252 0.000 1.407 180 L HN 0.061 nan 8.230 nan 0.000 0.410 181 I N 1.249 121.826 120.570 0.012 0.000 2.474 181 I HA 0.447 4.616 4.170 -0.002 0.000 0.294 181 I C -0.236 175.742 176.117 -0.231 0.000 1.005 181 I CA -0.627 60.603 61.300 -0.117 0.000 1.113 181 I CB 2.458 40.390 38.000 -0.114 0.000 1.289 181 I HN -0.086 nan 8.210 nan 0.000 0.436 182 V N 4.263 123.877 119.914 -0.499 0.000 2.487 182 V HA 0.397 4.515 4.120 -0.002 0.000 0.298 182 V C 0.010 175.828 176.094 -0.459 0.000 1.028 182 V CA -0.469 61.480 62.300 -0.586 0.000 0.860 182 V CB 1.982 33.160 31.823 -1.076 0.000 0.991 182 V HN 0.845 nan 8.190 nan 0.000 0.427 183 S N 3.110 118.688 115.700 -0.203 0.000 2.537 183 S HA 0.772 5.240 4.470 -0.002 0.000 0.301 183 S C 0.568 175.375 174.600 0.346 0.000 1.092 183 S CA 0.225 58.442 58.200 0.030 0.000 1.048 183 S CB 1.927 65.113 63.200 -0.022 0.000 1.053 183 S HN 1.010 nan 8.310 nan 0.000 0.501 184 A N 3.680 126.819 122.820 0.532 0.000 2.470 184 A HA 0.295 4.613 4.320 -0.002 0.000 0.251 184 A C -0.057 177.842 177.584 0.525 0.000 1.245 184 A CA -0.507 51.903 52.037 0.622 0.000 0.932 184 A CB 0.102 19.518 19.000 0.693 0.000 1.037 184 A HN 0.804 nan 8.150 nan 0.000 0.522 185 W N 1.810 123.342 121.300 0.387 0.000 2.291 185 W HA 0.427 5.085 4.660 -0.003 0.000 0.312 185 W C -1.218 175.520 176.519 0.366 0.000 1.061 185 W CA -0.674 56.836 57.345 0.275 0.000 1.296 185 W CB 0.793 30.375 29.460 0.205 0.000 1.223 185 W HN 0.193 nan 8.180 nan 0.000 0.421 186 N N 7.830 126.407 118.700 -0.204 0.000 2.558 186 N HA 0.242 4.981 4.740 -0.002 0.000 0.242 186 N C -1.844 173.513 175.510 -0.257 0.000 0.979 186 N CA -2.054 50.925 53.050 -0.118 0.000 0.931 186 N CB 1.806 39.953 38.487 -0.567 0.000 1.122 186 N HN 0.090 nan 8.380 nan 0.000 0.508 187 P HA -0.166 nan 4.420 nan 0.000 0.218 187 P C 0.911 178.190 177.300 -0.035 0.000 1.146 187 P CA 1.119 64.232 63.100 0.022 0.000 0.820 187 P CB 0.487 32.282 31.700 0.157 0.000 0.778 188 E N -0.764 119.413 120.200 -0.040 0.000 2.152 188 E HA -0.168 4.180 4.350 -0.002 0.000 0.192 188 E C 1.052 177.604 176.600 -0.079 0.000 0.983 188 E CA 1.001 57.380 56.400 -0.034 0.000 0.818 188 E CB -0.112 29.590 29.700 0.003 0.000 0.758 188 E HN 0.182 nan 8.360 nan 0.000 0.467 189 D N -0.294 120.012 120.400 -0.157 0.000 2.324 189 D HA -0.052 4.587 4.640 -0.002 0.000 0.212 189 D C 1.906 178.075 176.300 -0.219 0.000 0.984 189 D CA 0.248 54.144 54.000 -0.173 0.000 0.885 189 D CB 0.027 40.702 40.800 -0.209 0.000 0.996 189 D HN 0.039 nan 8.370 nan 0.000 0.505 190 V N 2.452 122.165 119.914 -0.335 0.000 2.568 190 V HA -0.125 3.993 4.120 -0.002 0.000 0.253 190 V C -0.784 175.189 176.094 -0.202 0.000 1.072 190 V CA 1.590 63.632 62.300 -0.431 0.000 1.084 190 V CB -0.819 30.479 31.823 -0.876 0.000 0.676 190 V HN 0.194 nan 8.190 nan 0.000 0.469 191 P HA 0.010 nan 4.420 nan 0.000 0.245 191 P C 1.268 178.547 177.300 -0.035 0.000 1.203 191 P CA 1.388 64.465 63.100 -0.038 0.000 0.792 191 P CB 0.125 31.820 31.700 -0.009 0.000 0.997 192 T N -4.240 110.279 114.554 -0.057 0.000 2.978 192 T HA 0.184 4.532 4.350 -0.002 0.000 0.248 192 T C 1.165 175.837 174.700 -0.046 0.000 1.018 192 T CA -0.251 61.824 62.100 -0.041 0.000 1.026 192 T CB -0.798 68.045 68.868 -0.041 0.000 1.032 192 T HN 0.017 nan 8.240 nan 0.000 0.485 193 M N 1.240 120.792 119.600 -0.080 0.000 2.247 193 M HA 0.489 4.968 4.480 -0.002 0.000 0.318 193 M C 1.584 177.865 176.300 -0.031 0.000 1.054 193 M CA 0.338 55.592 55.300 -0.078 0.000 1.117 193 M CB 0.321 32.838 32.600 -0.138 0.000 1.515 193 M HN 0.061 nan 8.290 nan 0.000 0.442 194 A N 3.668 126.490 122.820 0.003 0.000 1.933 194 A HA 0.148 4.466 4.320 -0.002 0.000 0.218 194 A C 1.133 178.756 177.584 0.067 0.000 1.175 194 A CA 1.057 53.135 52.037 0.069 0.000 0.628 194 A CB -0.323 18.761 19.000 0.140 0.000 0.814 194 A HN 0.785 nan 8.150 nan 0.000 0.444 195 L N 0.191 121.416 121.223 0.002 0.000 2.490 195 L HA 0.317 4.656 4.340 -0.002 0.000 0.256 195 L C -2.859 173.977 176.870 -0.057 0.000 1.089 195 L CA -1.776 53.057 54.840 -0.011 0.000 0.916 195 L CB 1.758 43.776 42.059 -0.068 0.000 1.188 195 L HN -0.073 nan 8.230 nan 0.000 0.476 196 P HA 0.096 nan 4.420 nan 0.000 0.263 196 P C -2.384 174.979 177.300 0.104 0.000 1.195 196 P CA -0.714 62.337 63.100 -0.081 0.000 0.762 196 P CB -0.098 31.592 31.700 -0.016 0.000 0.799 197 P HA 0.005 nan 4.420 nan 0.000 0.267 197 P C 0.394 177.933 177.300 0.399 0.000 1.205 197 P CA 0.158 63.374 63.100 0.194 0.000 0.765 197 P CB 0.306 32.118 31.700 0.188 0.000 0.828 198 C N 1.382 120.840 119.300 0.263 0.000 2.450 198 C HA -0.057 4.401 4.460 -0.002 0.000 0.279 198 C C 1.060 176.240 174.990 0.317 0.000 1.335 198 C CA 0.532 59.688 59.018 0.230 0.000 1.749 198 C CB -1.651 26.142 27.740 0.087 0.000 1.963 198 C HN 0.644 nan 8.230 nan 0.000 0.501 199 H N 0.470 119.860 119.070 0.532 0.000 2.788 199 H HA 0.156 4.711 4.556 -0.002 0.000 0.254 199 H C 1.112 176.760 175.328 0.534 0.000 1.541 199 H CA -0.386 55.908 56.048 0.409 0.000 1.295 199 H CB 0.354 30.290 29.762 0.290 0.000 1.592 199 H HN 0.182 nan 8.280 nan 0.000 0.545 200 T N 1.851 116.728 114.554 0.538 0.000 2.777 200 T HA -0.064 4.284 4.350 -0.002 0.000 0.266 200 T C 0.399 175.373 174.700 0.458 0.000 1.040 200 T CA 0.827 63.242 62.100 0.525 0.000 1.141 200 T CB 0.039 69.162 68.868 0.426 0.000 0.868 200 T HN 0.347 nan 8.240 nan 0.000 0.444 201 L N -0.590 120.858 121.223 0.375 0.000 2.794 201 L HA 0.607 4.945 4.340 -0.002 0.000 0.261 201 L C -2.005 174.989 176.870 0.206 0.000 0.989 201 L CA -1.908 53.064 54.840 0.220 0.000 0.900 201 L CB 0.949 43.067 42.059 0.098 0.000 1.473 201 L HN 0.289 nan 8.230 nan 0.000 0.414 202 Y N -0.347 119.935 120.300 -0.030 0.000 2.615 202 Y HA 0.866 5.415 4.550 -0.003 0.000 0.341 202 Y C -0.990 174.784 175.900 -0.210 0.000 1.089 202 Y CA -0.820 57.193 58.100 -0.145 0.000 1.049 202 Y CB 1.538 39.867 38.460 -0.218 0.000 1.296 202 Y HN 0.992 nan 8.280 nan 0.000 0.470 203 Q N 1.528 121.278 119.800 -0.083 0.000 2.315 203 Q HA 0.553 4.892 4.340 -0.002 0.000 0.273 203 Q C -2.218 173.684 176.000 -0.163 0.000 1.053 203 Q CA -0.660 55.077 55.803 -0.111 0.000 0.817 203 Q CB 1.935 30.660 28.738 -0.021 0.000 1.326 203 Q HN 0.695 nan 8.270 nan 0.000 0.423 204 F N 2.079 122.125 119.950 0.160 0.000 2.378 204 F HA 0.563 5.089 4.527 -0.002 0.000 0.325 204 F C -0.510 175.426 175.800 0.227 0.000 1.097 204 F CA -0.430 57.676 58.000 0.176 0.000 1.079 204 F CB 1.042 40.117 39.000 0.126 0.000 1.240 204 F HN 0.515 nan 8.300 nan 0.000 0.519 205 Y N 0.556 121.021 120.300 0.274 0.000 2.482 205 Y HA 0.634 5.183 4.550 -0.002 0.000 0.334 205 Y C -1.928 174.075 175.900 0.173 0.000 1.091 205 Y CA -1.082 57.128 58.100 0.183 0.000 1.027 205 Y CB 1.489 40.022 38.460 0.122 0.000 1.306 205 Y HN 0.353 nan 8.280 nan 0.000 0.446 206 V N 7.083 126.887 119.914 -0.183 0.000 2.495 206 V HA 0.539 4.658 4.120 -0.002 0.000 0.298 206 V C -1.066 174.922 176.094 -0.177 0.000 1.031 206 V CA -0.773 61.475 62.300 -0.088 0.000 0.871 206 V CB 1.675 33.458 31.823 -0.067 0.000 0.988 206 V HN 0.790 nan 8.190 nan 0.000 0.432 207 N N 2.489 121.198 118.700 0.015 0.000 2.324 207 N HA 0.217 4.955 4.740 -0.002 0.000 0.285 207 N C -0.773 174.803 175.510 0.109 0.000 1.076 207 N CA -0.507 52.586 53.050 0.071 0.000 0.864 207 N CB 2.320 40.866 38.487 0.097 0.000 1.632 207 N HN 0.684 nan 8.380 nan 0.000 0.478 208 D N 1.305 121.772 120.400 0.112 0.000 2.708 208 D HA -0.177 4.461 4.640 -0.002 0.000 0.236 208 D C 0.996 177.336 176.300 0.067 0.000 1.146 208 D CA 1.573 55.623 54.000 0.083 0.000 0.662 208 D CB -1.442 39.398 40.800 0.066 0.000 1.059 208 D HN 1.146 nan 8.370 nan 0.000 0.428 209 G N -0.161 108.675 108.800 0.060 0.000 2.166 209 G HA2 -0.368 3.591 3.960 -0.002 0.000 0.260 209 G HA3 -0.368 3.591 3.960 -0.002 0.000 0.260 209 G C 0.194 175.113 174.900 0.033 0.000 0.986 209 G CA 0.983 46.099 45.100 0.026 0.000 0.683 209 G HN 0.493 nan 8.290 nan 0.000 0.527 210 K N -0.541 119.894 120.400 0.058 0.000 2.221 210 K HA 0.647 4.966 4.320 -0.002 0.000 0.258 210 K C -0.546 176.111 176.600 0.094 0.000 0.944 210 K CA -1.038 55.291 56.287 0.070 0.000 0.823 210 K CB 2.279 34.830 32.500 0.085 0.000 1.113 210 K HN 0.093 nan 8.250 nan 0.000 0.431 211 L N 1.998 123.273 121.223 0.087 0.000 2.264 211 L HA 0.294 4.632 4.340 -0.002 0.000 0.289 211 L C -0.739 176.249 176.870 0.196 0.000 1.044 211 L CA 0.393 55.315 54.840 0.137 0.000 0.807 211 L CB 1.304 43.419 42.059 0.094 0.000 1.192 211 L HN 0.541 nan 8.230 nan 0.000 0.425 212 S N 5.176 121.044 115.700 0.280 0.000 2.704 212 S HA 0.793 5.261 4.470 -0.002 0.000 0.305 212 S C -1.025 173.747 174.600 0.287 0.000 1.107 212 S CA -0.663 57.693 58.200 0.259 0.000 0.993 212 S CB 1.819 65.149 63.200 0.216 0.000 1.110 212 S HN 0.683 nan 8.310 nan 0.000 0.534 213 L N 1.650 123.000 121.223 0.211 0.000 2.493 213 L HA 0.534 4.873 4.340 -0.002 0.000 0.265 213 L C -1.362 175.568 176.870 0.100 0.000 0.954 213 L CA -0.300 54.605 54.840 0.108 0.000 0.844 213 L CB 1.956 44.068 42.059 0.088 0.000 1.302 213 L HN 0.725 nan 8.230 nan 0.000 0.405 214 Q N 3.727 123.520 119.800 -0.012 0.000 2.340 214 Q HA 0.556 4.895 4.340 -0.002 0.000 0.268 214 Q C -1.919 174.054 176.000 -0.045 0.000 1.031 214 Q CA -0.824 54.934 55.803 -0.075 0.000 0.804 214 Q CB 2.304 30.983 28.738 -0.098 0.000 1.286 214 Q HN 0.661 nan 8.270 nan 0.000 0.448 215 L N 4.269 125.424 121.223 -0.113 0.000 2.322 215 L HA 0.460 4.799 4.340 -0.002 0.000 0.281 215 L C -1.961 174.844 176.870 -0.109 0.000 1.014 215 L CA -0.494 54.262 54.840 -0.141 0.000 0.815 215 L CB 1.391 43.199 42.059 -0.418 0.000 1.247 215 L HN 0.705 nan 8.230 nan 0.000 0.421 216 Y N 4.160 124.408 120.300 -0.088 0.000 2.353 216 Y HA 0.479 5.027 4.550 -0.003 0.000 0.340 216 Y C -0.417 175.491 175.900 0.014 0.000 0.972 216 Y CA -0.111 57.950 58.100 -0.064 0.000 1.157 216 Y CB 0.960 39.395 38.460 -0.042 0.000 1.157 216 Y HN 0.761 nan 8.280 nan 0.000 0.495 217 Q N 6.696 126.247 119.800 -0.415 0.000 2.357 217 Q HA 0.281 4.619 4.340 -0.002 0.000 0.266 217 Q C 0.560 176.492 176.000 -0.115 0.000 1.021 217 Q CA -0.764 55.003 55.803 -0.060 0.000 0.784 217 Q CB 0.914 29.721 28.738 0.114 0.000 1.243 217 Q HN 0.954 nan 8.270 nan 0.000 0.465 218 R N 1.440 122.007 120.500 0.112 0.000 2.189 218 R HA 0.100 4.439 4.340 -0.002 0.000 0.223 218 R C 0.219 176.663 176.300 0.240 0.000 1.092 218 R CA 0.688 56.901 56.100 0.188 0.000 0.989 218 R CB 0.291 30.738 30.300 0.245 0.000 0.876 218 R HN 0.306 nan 8.270 nan 0.000 0.457 219 S N -0.666 115.204 115.700 0.283 0.000 2.543 219 S HA 0.660 5.128 4.470 -0.002 0.000 0.273 219 S C -1.895 172.891 174.600 0.311 0.000 1.152 219 S CA -0.329 58.062 58.200 0.318 0.000 0.910 219 S CB 1.951 65.345 63.200 0.324 0.000 1.105 219 S HN 0.419 nan 8.310 nan 0.000 0.465 220 A N 3.149 126.057 122.820 0.147 0.000 2.429 220 A HA 0.570 4.889 4.320 -0.002 0.000 0.289 220 A C -1.365 175.970 177.584 -0.415 0.000 1.043 220 A CA -0.594 51.468 52.037 0.042 0.000 0.722 220 A CB 1.405 20.494 19.000 0.148 0.000 1.243 220 A HN 0.705 nan 8.150 nan 0.000 0.415 221 D N 3.131 123.445 120.400 -0.143 0.000 2.374 221 D HA 0.264 4.902 4.640 -0.002 0.000 0.240 221 D C 0.980 177.319 176.300 0.066 0.000 1.229 221 D CA -0.164 53.805 54.000 -0.051 0.000 0.895 221 D CB 0.356 41.352 40.800 0.326 0.000 1.046 221 D HN 0.453 nan 8.370 nan 0.000 0.498 222 I N 3.290 123.850 120.570 -0.016 0.000 2.286 222 I HA -0.234 3.934 4.170 -0.002 0.000 0.248 222 I C 1.781 178.086 176.117 0.313 0.000 1.115 222 I CA 0.744 62.083 61.300 0.065 0.000 1.392 222 I CB -0.152 37.794 38.000 -0.090 0.000 1.065 222 I HN 0.384 nan 8.210 nan 0.000 0.418 223 F N 1.150 121.209 119.950 0.182 0.000 2.094 223 F HA -0.062 4.463 4.527 -0.003 0.000 0.291 223 F C 2.110 178.006 175.800 0.160 0.000 1.109 223 F CA 1.559 59.666 58.000 0.179 0.000 1.221 223 F CB -0.301 38.736 39.000 0.061 0.000 1.014 223 F HN -0.190 nan 8.300 nan 0.000 0.473 224 L N -0.523 120.735 121.223 0.058 0.000 2.068 224 L HA 0.045 4.384 4.340 -0.002 0.000 0.204 224 L C 2.632 179.559 176.870 0.094 0.000 1.076 224 L CA 1.374 56.195 54.840 -0.032 0.000 0.753 224 L CB -1.440 40.689 42.059 0.116 0.000 0.910 224 L HN 0.337 nan 8.230 nan 0.000 0.439 225 G N -0.854 108.056 108.800 0.183 0.000 2.490 225 G HA2 -0.052 3.907 3.960 -0.002 0.000 0.211 225 G HA3 -0.052 3.907 3.960 -0.002 0.000 0.211 225 G C 1.571 176.667 174.900 0.326 0.000 1.159 225 G CA 0.327 45.565 45.100 0.230 0.000 0.819 225 G HN 0.063 nan 8.290 nan 0.000 0.539 226 V N 2.211 122.316 119.914 0.319 0.000 2.324 226 V HA -0.127 3.992 4.120 -0.002 0.000 0.250 226 V C 0.210 176.483 176.094 0.298 0.000 1.060 226 V CA 2.380 64.918 62.300 0.397 0.000 1.042 226 V CB -0.904 31.169 31.823 0.417 0.000 0.650 226 V HN 0.282 nan 8.190 nan 0.000 0.450 227 P HA -0.120 nan 4.420 nan 0.000 0.217 227 P C 1.557 178.872 177.300 0.025 0.000 1.150 227 P CA 1.412 64.455 63.100 -0.096 0.000 0.832 227 P CB -0.101 31.436 31.700 -0.272 0.000 0.787 228 F N 0.061 120.024 119.950 0.022 0.000 2.102 228 F HA -0.174 4.352 4.527 -0.002 0.000 0.298 228 F C 2.123 177.980 175.800 0.095 0.000 1.105 228 F CA 1.473 59.512 58.000 0.065 0.000 1.239 228 F CB -1.185 37.873 39.000 0.097 0.000 0.991 228 F HN -0.101 nan 8.300 nan 0.000 0.474 229 N N 0.638 119.570 118.700 0.387 0.000 2.069 229 N HA -0.193 4.546 4.740 -0.002 0.000 0.191 229 N C 2.073 177.693 175.510 0.184 0.000 1.031 229 N CA 1.591 54.819 53.050 0.298 0.000 0.852 229 N CB -0.749 37.971 38.487 0.388 0.000 1.018 229 N HN 0.271 nan 8.380 nan 0.000 0.423 230 I N 1.081 121.776 120.570 0.210 0.000 2.208 230 I HA -0.256 3.913 4.170 -0.002 0.000 0.245 230 I C 2.272 178.221 176.117 -0.281 0.000 1.097 230 I CA 1.206 62.525 61.300 0.032 0.000 1.363 230 I CB -0.256 37.728 38.000 -0.026 0.000 1.051 230 I HN 0.097 nan 8.210 nan 0.000 0.413 231 A N 0.142 122.867 122.820 -0.160 0.000 1.929 231 A HA -0.149 4.169 4.320 -0.002 0.000 0.216 231 A C 2.468 180.066 177.584 0.024 0.000 1.176 231 A CA 1.841 53.817 52.037 -0.101 0.000 0.628 231 A CB -0.631 18.409 19.000 0.067 0.000 0.816 231 A HN 0.422 nan 8.150 nan 0.000 0.444 232 S N -0.692 115.006 115.700 -0.003 0.000 2.359 232 S HA -0.209 4.259 4.470 -0.002 0.000 0.224 232 S C 1.812 176.229 174.600 -0.306 0.000 1.035 232 S CA 1.765 59.907 58.200 -0.096 0.000 1.018 232 S CB -0.705 62.434 63.200 -0.101 0.000 0.876 232 S HN 0.663 nan 8.310 nan 0.000 0.448 233 Y N 1.701 121.766 120.300 -0.392 0.000 2.337 233 Y HA 0.141 4.689 4.550 -0.002 0.000 0.293 233 Y C 2.701 178.154 175.900 -0.746 0.000 1.123 233 Y CA 0.360 58.066 58.100 -0.658 0.000 1.201 233 Y CB -0.714 37.192 38.460 -0.923 0.000 1.011 233 Y HN 0.273 nan 8.280 nan 0.000 0.545 234 A N 0.136 122.535 122.820 -0.701 0.000 1.902 234 A HA -0.174 4.145 4.320 -0.002 0.000 0.217 234 A C 2.261 179.932 177.584 0.145 0.000 1.181 234 A CA 1.449 53.268 52.037 -0.363 0.000 0.623 234 A CB -0.969 17.671 19.000 -0.601 0.000 0.818 234 A HN 0.494 nan 8.150 nan 0.000 0.443 235 L N -0.645 120.730 121.223 0.253 0.000 2.027 235 L HA -0.123 4.216 4.340 -0.002 0.000 0.206 235 L C 2.525 179.466 176.870 0.119 0.000 1.074 235 L CA 1.519 56.538 54.840 0.297 0.000 0.745 235 L CB -0.359 41.821 42.059 0.202 0.000 0.898 235 L HN 0.489 nan 8.230 nan 0.000 0.433 236 L N -0.366 120.844 121.223 -0.021 0.000 2.013 236 L HA -0.304 4.034 4.340 -0.002 0.000 0.212 236 L C 2.435 179.341 176.870 0.060 0.000 1.073 236 L CA 2.299 57.117 54.840 -0.036 0.000 0.753 236 L CB -0.537 41.391 42.059 -0.218 0.000 0.890 236 L HN 0.379 nan 8.230 nan 0.000 0.432 237 T N -2.065 112.532 114.554 0.072 0.000 2.708 237 T HA -0.239 4.110 4.350 -0.002 0.000 0.266 237 T C 1.616 176.381 174.700 0.109 0.000 1.037 237 T CA 1.603 63.792 62.100 0.149 0.000 1.146 237 T CB -0.440 68.496 68.868 0.113 0.000 0.865 237 T HN 0.477 nan 8.240 nan 0.000 0.435 238 H N 0.594 119.722 119.070 0.096 0.000 2.352 238 H HA 0.048 4.603 4.556 -0.002 0.000 0.299 238 H C 2.153 177.493 175.328 0.019 0.000 1.097 238 H CA 1.326 57.422 56.048 0.080 0.000 1.311 238 H CB -0.323 29.495 29.762 0.093 0.000 1.377 238 H HN 0.196 nan 8.280 nan 0.000 0.504 239 L N -0.800 120.475 121.223 0.087 0.000 2.027 239 L HA -0.159 4.180 4.340 -0.002 0.000 0.206 239 L C 2.355 179.167 176.870 -0.098 0.000 1.074 239 L CA 0.744 55.527 54.840 -0.094 0.000 0.745 239 L CB -0.359 41.592 42.059 -0.179 0.000 0.898 239 L HN 0.163 nan 8.230 nan 0.000 0.433 240 V N 0.206 120.080 119.914 -0.067 0.000 2.343 240 V HA -0.307 3.811 4.120 -0.002 0.000 0.247 240 V C 2.755 178.780 176.094 -0.116 0.000 1.051 240 V CA 1.818 64.031 62.300 -0.144 0.000 1.036 240 V CB -0.851 30.855 31.823 -0.194 0.000 0.654 240 V HN 0.489 nan 8.190 nan 0.000 0.451 241 A N -0.697 122.104 122.820 -0.031 0.000 1.933 241 A HA -0.304 4.015 4.320 -0.002 0.000 0.218 241 A C 2.094 179.697 177.584 0.033 0.000 1.175 241 A CA 2.316 54.347 52.037 -0.010 0.000 0.628 241 A CB -0.789 18.213 19.000 0.003 0.000 0.814 241 A HN 0.734 nan 8.150 nan 0.000 0.444 242 H N -0.300 118.748 119.070 -0.036 0.000 2.326 242 H HA -0.092 4.463 4.556 -0.002 0.000 0.301 242 H C 1.999 177.350 175.328 0.037 0.000 1.081 242 H CA 1.949 57.998 56.048 0.001 0.000 1.334 242 H CB -0.155 29.581 29.762 -0.043 0.000 1.385 242 H HN 0.624 nan 8.280 nan 0.000 0.504 243 E N -0.598 119.573 120.200 -0.048 0.000 2.085 243 E HA -0.156 4.193 4.350 -0.002 0.000 0.194 243 E C 1.460 178.003 176.600 -0.094 0.000 0.994 243 E CA 1.591 57.939 56.400 -0.086 0.000 0.801 243 E CB -0.258 29.336 29.700 -0.176 0.000 0.743 243 E HN 0.543 nan 8.360 nan 0.000 0.453 244 C N 0.211 119.442 119.300 -0.115 0.000 2.626 244 C HA 0.354 4.813 4.460 -0.002 0.000 0.266 244 C C 1.475 176.401 174.990 -0.107 0.000 1.317 244 C CA 0.301 59.242 59.018 -0.128 0.000 1.716 244 C CB -0.980 26.667 27.740 -0.155 0.000 1.819 244 C HN 0.728 nan 8.230 nan 0.000 0.578 245 G N 1.080 109.831 108.800 -0.082 0.000 2.198 245 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.260 245 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.260 245 G C -0.165 174.714 174.900 -0.035 0.000 1.025 245 G CA 0.211 45.274 45.100 -0.062 0.000 0.769 245 G HN 0.546 nan 8.290 nan 0.000 0.507 246 L N -0.607 120.602 121.223 -0.023 0.000 2.332 246 L HA 0.647 4.985 4.340 -0.002 0.000 0.269 246 L C 0.697 177.580 176.870 0.022 0.000 1.016 246 L CA -1.376 53.459 54.840 -0.010 0.000 0.809 246 L CB 0.825 42.869 42.059 -0.025 0.000 1.280 246 L HN -0.009 nan 8.230 nan 0.000 0.447 247 E N 0.598 120.814 120.200 0.026 0.000 2.376 247 E HA 0.276 4.624 4.350 -0.002 0.000 0.254 247 E C -0.662 175.943 176.600 0.009 0.000 1.213 247 E CA -0.393 56.027 56.400 0.033 0.000 0.945 247 E CB 1.407 31.132 29.700 0.042 0.000 1.057 247 E HN 0.323 nan 8.360 nan 0.000 0.479 248 V N -1.811 118.088 119.914 -0.025 0.000 2.617 248 V HA 0.742 4.861 4.120 -0.002 0.000 0.298 248 V C 0.561 176.666 176.094 0.018 0.000 1.048 248 V CA -0.061 62.200 62.300 -0.065 0.000 0.964 248 V CB 1.191 32.836 31.823 -0.296 0.000 1.004 248 V HN 0.702 nan 8.190 nan 0.000 0.466 249 G N 2.817 111.654 108.800 0.062 0.000 3.157 249 G HA2 0.426 4.384 3.960 -0.002 0.000 0.206 249 G HA3 0.426 4.384 3.960 -0.002 0.000 0.206 249 G C -0.225 174.741 174.900 0.110 0.000 1.903 249 G CA -0.348 44.812 45.100 0.099 0.000 0.771 249 G HN 0.731 nan 8.290 nan 0.000 0.750 250 E N -0.484 119.793 120.200 0.128 0.000 2.207 250 E HA 0.443 4.791 4.350 -0.002 0.000 0.270 250 E C -1.731 174.997 176.600 0.213 0.000 0.927 250 E CA -0.723 55.760 56.400 0.138 0.000 0.799 250 E CB 2.616 32.353 29.700 0.061 0.000 1.172 250 E HN 0.160 nan 8.360 nan 0.000 0.404 251 F N 3.303 123.321 119.950 0.113 0.000 2.415 251 F HA 0.466 4.991 4.527 -0.003 0.000 0.348 251 F C -1.119 174.775 175.800 0.155 0.000 1.119 251 F CA -0.843 57.222 58.000 0.108 0.000 1.069 251 F CB 0.394 39.452 39.000 0.097 0.000 1.124 251 F HN 0.265 nan 8.300 nan 0.000 0.472 252 I N 6.200 126.397 120.570 -0.622 0.000 2.406 252 I HA 0.264 4.432 4.170 -0.002 0.000 0.290 252 I C -0.903 174.685 176.117 -0.882 0.000 0.999 252 I CA -0.433 60.499 61.300 -0.613 0.000 1.124 252 I CB 1.613 39.424 38.000 -0.314 0.000 1.289 252 I HN 0.631 nan 8.210 nan 0.000 0.441 253 H N 4.616 123.180 119.070 -0.844 0.000 2.638 253 H HA 0.486 5.040 4.556 -0.002 0.000 0.317 253 H C -1.051 173.881 175.328 -0.659 0.000 1.006 253 H CA -0.467 55.123 56.048 -0.763 0.000 1.222 253 H CB 0.942 30.434 29.762 -0.450 0.000 1.419 253 H HN 0.536 nan 8.280 nan 0.000 0.489 254 T N 5.705 119.995 114.554 -0.440 0.000 2.797 254 T HA 0.287 4.636 4.350 -0.002 0.000 0.279 254 T C -0.853 173.402 174.700 -0.742 0.000 0.991 254 T CA -0.411 61.416 62.100 -0.455 0.000 0.979 254 T CB 0.502 69.237 68.868 -0.220 0.000 0.943 254 T HN 0.275 nan 8.240 nan 0.000 0.444 255 F N 0.632 120.416 119.950 -0.278 0.000 2.507 255 F HA 0.636 5.161 4.527 -0.002 0.000 0.327 255 F C 1.249 176.798 175.800 -0.418 0.000 1.068 255 F CA -0.758 57.046 58.000 -0.326 0.000 0.965 255 F CB 1.304 40.218 39.000 -0.143 0.000 1.192 255 F HN 0.688 nan 8.300 nan 0.000 0.476 256 G N -0.105 108.601 108.800 -0.158 0.000 2.832 256 G HA2 -0.043 3.915 3.960 -0.002 0.000 0.187 256 G HA3 -0.043 3.915 3.960 -0.002 0.000 0.187 256 G C -0.556 174.584 174.900 0.401 0.000 1.817 256 G CA 0.033 45.221 45.100 0.147 0.000 0.896 256 G HN 0.538 nan 8.290 nan 0.000 0.453 257 D N 1.346 122.015 120.400 0.449 0.000 2.316 257 D HA 0.493 5.132 4.640 -0.002 0.000 0.245 257 D C -0.337 176.096 176.300 0.222 0.000 1.171 257 D CA -0.152 54.065 54.000 0.360 0.000 0.856 257 D CB 1.129 42.099 40.800 0.284 0.000 1.090 257 D HN 0.306 nan 8.370 nan 0.000 0.476 258 A N 5.139 127.991 122.820 0.054 0.000 2.303 258 A HA 0.573 4.892 4.320 -0.002 0.000 0.320 258 A C -0.551 176.948 177.584 -0.142 0.000 1.192 258 A CA -0.705 51.188 52.037 -0.240 0.000 0.821 258 A CB 0.898 19.513 19.000 -0.641 0.000 1.188 258 A HN 0.759 nan 8.150 nan 0.000 0.492 259 H N 1.104 120.095 119.070 -0.132 0.000 2.928 259 H HA 0.722 5.277 4.556 -0.002 0.000 0.371 259 H C -2.170 173.095 175.328 -0.105 0.000 1.186 259 H CA -1.143 54.822 56.048 -0.139 0.000 1.134 259 H CB 1.128 30.761 29.762 -0.214 0.000 1.824 259 H HN 0.421 nan 8.280 nan 0.000 0.554 260 L N 2.250 123.511 121.223 0.063 0.000 2.322 260 L HA 0.309 4.647 4.340 -0.002 0.000 0.281 260 L C -0.828 176.088 176.870 0.077 0.000 1.014 260 L CA -0.840 54.076 54.840 0.127 0.000 0.815 260 L CB 0.702 42.836 42.059 0.124 0.000 1.247 260 L HN 0.576 nan 8.230 nan 0.000 0.421 261 Y N 2.463 122.883 120.300 0.201 0.000 2.346 261 Y HA 0.082 4.630 4.550 -0.003 0.000 0.330 261 Y C 1.321 177.214 175.900 -0.012 0.000 1.178 261 Y CA 0.291 58.399 58.100 0.014 0.000 1.331 261 Y CB 1.158 39.478 38.460 -0.233 0.000 1.253 261 Y HN 0.354 nan 8.280 nan 0.000 0.529 262 V N 2.999 123.021 119.914 0.180 0.000 3.026 262 V HA -0.262 3.856 4.120 -0.002 0.000 0.265 262 V C 1.110 177.260 176.094 0.093 0.000 1.121 262 V CA 2.261 64.682 62.300 0.202 0.000 1.142 262 V CB -0.746 31.221 31.823 0.241 0.000 0.730 262 V HN 0.934 nan 8.190 nan 0.000 0.503 263 N N -2.557 116.112 118.700 -0.051 0.000 2.236 263 N HA -0.012 4.726 4.740 -0.002 0.000 0.196 263 N C 1.334 176.777 175.510 -0.111 0.000 1.114 263 N CA 0.234 53.193 53.050 -0.152 0.000 0.859 263 N CB -0.241 38.005 38.487 -0.402 0.000 0.982 263 N HN 0.600 nan 8.380 nan 0.000 0.493 264 H N -0.576 118.456 119.070 -0.064 0.000 2.526 264 H HA 0.209 4.764 4.556 -0.002 0.000 0.274 264 H C 0.792 175.982 175.328 -0.230 0.000 0.999 264 H CA -0.503 55.419 56.048 -0.211 0.000 1.157 264 H CB 0.532 30.190 29.762 -0.173 0.000 1.407 264 H HN 0.087 nan 8.280 nan 0.000 0.568 265 L N 0.660 121.882 121.223 -0.001 0.000 2.046 265 L HA -0.151 4.188 4.340 -0.002 0.000 0.208 265 L C 1.473 178.301 176.870 -0.069 0.000 1.077 265 L CA 1.667 56.493 54.840 -0.024 0.000 0.747 265 L CB -0.473 41.592 42.059 0.010 0.000 0.896 265 L HN 0.266 nan 8.230 nan 0.000 0.432 266 D N -1.592 118.767 120.400 -0.069 0.000 2.194 266 D HA -0.130 4.509 4.640 -0.002 0.000 0.204 266 D C 2.254 178.499 176.300 -0.092 0.000 0.964 266 D CA 0.500 54.462 54.000 -0.063 0.000 0.846 266 D CB 0.087 40.864 40.800 -0.039 0.000 0.962 266 D HN 0.256 nan 8.370 nan 0.000 0.490 267 Q N 0.047 119.739 119.800 -0.180 0.000 2.084 267 Q HA -0.080 4.259 4.340 -0.002 0.000 0.202 267 Q C 2.073 177.967 176.000 -0.176 0.000 0.978 267 Q CA 0.765 56.418 55.803 -0.251 0.000 0.844 267 Q CB -0.149 28.225 28.738 -0.607 0.000 0.898 267 Q HN 0.302 nan 8.270 nan 0.000 0.426 268 I N 0.240 120.678 120.570 -0.221 0.000 2.439 268 I HA -0.206 3.962 4.170 -0.002 0.000 0.251 268 I C 1.629 177.746 176.117 -0.001 0.000 1.139 268 I CA 1.196 62.485 61.300 -0.018 0.000 1.438 268 I CB 0.070 38.069 38.000 -0.001 0.000 1.085 268 I HN 0.043 nan 8.210 nan 0.000 0.427 269 K N 0.145 120.521 120.400 -0.040 0.000 2.063 269 K HA -0.271 4.048 4.320 -0.002 0.000 0.208 269 K C 2.046 178.638 176.600 -0.013 0.000 1.048 269 K CA 1.841 58.109 56.287 -0.031 0.000 0.928 269 K CB -0.197 32.279 32.500 -0.040 0.000 0.713 269 K HN 0.308 nan 8.250 nan 0.000 0.442 270 E N 1.349 121.546 120.200 -0.005 0.000 2.106 270 E HA -0.230 4.119 4.350 -0.002 0.000 0.192 270 E C 1.904 178.512 176.600 0.013 0.000 0.984 270 E CA 1.479 57.885 56.400 0.010 0.000 0.806 270 E CB -0.146 29.567 29.700 0.022 0.000 0.750 270 E HN 0.276 nan 8.360 nan 0.000 0.458 271 Q N -0.153 119.671 119.800 0.040 0.000 2.226 271 Q HA -0.076 4.263 4.340 -0.002 0.000 0.204 271 Q C 2.061 178.056 176.000 -0.009 0.000 0.975 271 Q CA 1.204 57.026 55.803 0.033 0.000 0.866 271 Q CB -0.100 28.726 28.738 0.146 0.000 0.915 271 Q HN 0.427 nan 8.270 nan 0.000 0.440 272 L N 0.156 121.380 121.223 0.003 0.000 2.362 272 L HA -0.106 4.233 4.340 -0.002 0.000 0.219 272 L C 2.230 179.084 176.870 -0.027 0.000 1.134 272 L CA 0.466 55.298 54.840 -0.013 0.000 0.807 272 L CB -0.114 41.933 42.059 -0.020 0.000 0.927 272 L HN 0.160 nan 8.230 nan 0.000 0.447 273 S N -0.563 115.120 115.700 -0.029 0.000 2.442 273 S HA -0.047 4.422 4.470 -0.002 0.000 0.236 273 S C 0.920 175.495 174.600 -0.043 0.000 1.007 273 S CA 0.874 59.061 58.200 -0.022 0.000 0.965 273 S CB -0.154 63.045 63.200 -0.002 0.000 0.773 273 S HN 0.390 nan 8.310 nan 0.000 0.504 274 R N 0.972 121.387 120.500 -0.142 0.000 2.500 274 R HA 0.424 4.763 4.340 -0.002 0.000 0.277 274 R C -0.650 175.529 176.300 -0.201 0.000 1.026 274 R CA -0.124 55.781 56.100 -0.324 0.000 1.058 274 R CB 0.737 30.471 30.300 -0.943 0.000 1.078 274 R HN -0.048 nan 8.270 nan 0.000 0.509 275 T N 3.996 118.523 114.554 -0.046 0.000 2.772 275 T HA 0.263 4.611 4.350 -0.002 0.000 0.288 275 T C -2.302 172.481 174.700 0.138 0.000 0.994 275 T CA -1.627 60.517 62.100 0.074 0.000 0.951 275 T CB 1.386 70.334 68.868 0.133 0.000 0.933 275 T HN 0.310 nan 8.240 nan 0.000 0.447 276 P HA 0.108 nan 4.420 nan 0.000 0.266 276 P C 0.100 177.489 177.300 0.149 0.000 1.186 276 P CA 0.004 63.176 63.100 0.120 0.000 0.767 276 P CB 0.690 32.449 31.700 0.099 0.000 0.820 277 R N 2.466 123.057 120.500 0.152 0.000 2.875 277 R HA 0.546 4.885 4.340 -0.002 0.000 0.251 277 R C -2.245 174.109 176.300 0.091 0.000 1.123 277 R CA -1.982 54.184 56.100 0.109 0.000 1.064 277 R CB -0.079 30.274 30.300 0.088 0.000 1.205 277 R HN 0.312 nan 8.270 nan 0.000 0.503 278 P HA 0.044 nan 4.420 nan 0.000 0.269 278 P C -1.054 176.298 177.300 0.087 0.000 1.209 278 P CA 0.024 63.167 63.100 0.072 0.000 0.776 278 P CB 0.646 32.379 31.700 0.054 0.000 0.876 279 A N 4.323 127.200 122.820 0.095 0.000 2.351 279 A HA 0.502 4.821 4.320 -0.002 0.000 0.257 279 A C -1.920 175.730 177.584 0.111 0.000 1.087 279 A CA -1.153 50.952 52.037 0.113 0.000 0.798 279 A CB -0.904 18.158 19.000 0.103 0.000 1.033 279 A HN 0.434 nan 8.150 nan 0.000 0.488 280 P HA 0.271 nan 4.420 nan 0.000 0.274 280 P C -0.333 176.993 177.300 0.043 0.000 1.260 280 P CA 0.050 63.196 63.100 0.077 0.000 0.793 280 P CB 0.461 32.178 31.700 0.029 0.000 1.048 281 T N 0.384 114.920 114.554 -0.029 0.000 2.863 281 T HA 0.471 4.820 4.350 -0.002 0.000 0.285 281 T C -0.424 174.167 174.700 -0.183 0.000 1.009 281 T CA -0.349 61.726 62.100 -0.042 0.000 0.989 281 T CB 1.019 69.880 68.868 -0.011 0.000 1.004 281 T HN 0.201 nan 8.240 nan 0.000 0.455 282 L N 2.581 123.653 121.223 -0.251 0.000 2.322 282 L HA 0.555 4.894 4.340 -0.002 0.000 0.279 282 L C -0.431 176.299 176.870 -0.233 0.000 1.036 282 L CA -0.126 54.467 54.840 -0.412 0.000 0.807 282 L CB 1.416 43.023 42.059 -0.754 0.000 1.226 282 L HN 0.573 nan 8.230 nan 0.000 0.433 283 Q N 4.315 124.000 119.800 -0.192 0.000 2.321 283 Q HA 0.584 4.923 4.340 -0.002 0.000 0.270 283 Q C -1.632 174.296 176.000 -0.120 0.000 1.032 283 Q CA -0.576 55.158 55.803 -0.115 0.000 0.784 283 Q CB 2.315 31.006 28.738 -0.079 0.000 1.264 283 Q HN 0.572 nan 8.270 nan 0.000 0.448 284 L N 1.845 122.989 121.223 -0.131 0.000 2.342 284 L HA 0.421 4.760 4.340 -0.002 0.000 0.271 284 L C 0.108 176.881 176.870 -0.161 0.000 1.008 284 L CA -1.142 53.598 54.840 -0.167 0.000 0.818 284 L CB 1.520 43.343 42.059 -0.393 0.000 1.296 284 L HN 0.583 nan 8.230 nan 0.000 0.427 285 N N 3.479 122.088 118.700 -0.151 0.000 2.347 285 N HA -0.041 4.698 4.740 -0.002 0.000 0.278 285 N C -1.894 173.617 175.510 0.001 0.000 1.367 285 N CA -0.782 52.182 53.050 -0.143 0.000 0.898 285 N CB 0.830 39.122 38.487 -0.326 0.000 1.203 285 N HN 0.288 nan 8.380 nan 0.000 0.491 286 P HA 0.090 nan 4.420 nan 0.000 0.242 286 P C -0.397 176.991 177.300 0.146 0.000 1.197 286 P CA 0.814 64.001 63.100 0.145 0.000 0.765 286 P CB 0.480 32.238 31.700 0.097 0.000 0.936 287 D N -1.974 118.477 120.400 0.084 0.000 2.539 287 D HA 0.100 4.738 4.640 -0.002 0.000 0.232 287 D C 0.250 176.619 176.300 0.116 0.000 1.256 287 D CA -0.051 54.025 54.000 0.126 0.000 0.810 287 D CB 0.560 41.407 40.800 0.079 0.000 1.090 287 D HN -0.020 nan 8.370 nan 0.000 0.519 288 K N 0.088 120.491 120.400 0.005 0.000 2.259 288 K HA 0.358 4.677 4.320 -0.002 0.000 0.249 288 K C -0.126 176.468 176.600 -0.010 0.000 0.942 288 K CA -0.477 55.841 56.287 0.052 0.000 0.816 288 K CB 1.179 33.629 32.500 -0.083 0.000 1.155 288 K HN 0.015 nan 8.250 nan 0.000 0.428 289 H N 0.063 119.302 119.070 0.282 0.000 3.207 289 H HA 0.006 4.561 4.556 -0.002 0.000 0.237 289 H C -0.519 174.864 175.328 0.093 0.000 0.959 289 H CA -0.183 55.954 56.048 0.148 0.000 1.091 289 H CB 0.823 30.561 29.762 -0.039 0.000 1.447 289 H HN 0.607 nan 8.280 nan 0.000 0.477 290 D N 2.665 123.191 120.400 0.210 0.000 2.344 290 D HA 0.024 4.663 4.640 -0.002 0.000 0.253 290 D C 1.541 177.914 176.300 0.121 0.000 1.255 290 D CA -0.288 53.759 54.000 0.078 0.000 0.894 290 D CB 0.491 41.353 40.800 0.102 0.000 1.067 290 D HN 0.382 nan 8.370 nan 0.000 0.492 291 I N 0.302 120.762 120.570 -0.184 0.000 2.830 291 I HA -0.072 4.097 4.170 -0.002 0.000 0.263 291 I C 0.954 177.126 176.117 0.092 0.000 1.230 291 I CA 0.367 61.484 61.300 -0.306 0.000 1.480 291 I CB -0.327 37.354 38.000 -0.532 0.000 1.095 291 I HN 0.068 nan 8.210 nan 0.000 0.455 292 F N 1.966 121.997 119.950 0.134 0.000 2.604 292 F HA -0.018 4.508 4.527 -0.002 0.000 0.298 292 F C 1.210 177.152 175.800 0.236 0.000 1.131 292 F CA 0.549 58.663 58.000 0.190 0.000 1.457 292 F CB -0.641 38.439 39.000 0.133 0.000 1.095 292 F HN 0.216 nan 8.300 nan 0.000 0.574 293 D N -1.552 119.086 120.400 0.397 0.000 2.501 293 D HA 0.048 4.686 4.640 -0.002 0.000 0.224 293 D C 0.144 176.673 176.300 0.381 0.000 1.202 293 D CA -0.123 54.062 54.000 0.309 0.000 0.829 293 D CB -0.106 40.810 40.800 0.193 0.000 1.023 293 D HN -0.074 nan 8.370 nan 0.000 0.499 294 F N 2.558 122.621 119.950 0.189 0.000 2.553 294 F HA 0.111 4.637 4.527 -0.002 0.000 0.356 294 F C 1.174 177.076 175.800 0.170 0.000 1.142 294 F CA -0.322 57.757 58.000 0.132 0.000 1.322 294 F CB 0.522 39.573 39.000 0.085 0.000 1.126 294 F HN -0.058 nan 8.300 nan 0.000 0.599 295 D N 1.094 121.568 120.400 0.124 0.000 2.553 295 D HA 0.281 4.919 4.640 -0.002 0.000 0.249 295 D C 0.931 177.263 176.300 0.054 0.000 1.062 295 D CA -0.618 53.469 54.000 0.144 0.000 1.085 295 D CB 0.501 41.383 40.800 0.137 0.000 1.350 295 D HN 0.162 nan 8.370 nan 0.000 0.575 296 M N 0.148 119.771 119.600 0.039 0.000 2.108 296 M HA -0.147 4.332 4.480 -0.002 0.000 0.257 296 M C 1.609 177.888 176.300 -0.035 0.000 1.071 296 M CA 1.691 56.978 55.300 -0.021 0.000 1.093 296 M CB -1.093 31.506 32.600 -0.001 0.000 1.345 296 M HN 0.497 nan 8.290 nan 0.000 0.403 297 K N -0.365 120.014 120.400 -0.034 0.000 2.362 297 K HA -0.062 4.257 4.320 -0.002 0.000 0.200 297 K C 1.008 177.546 176.600 -0.105 0.000 1.046 297 K CA 0.944 57.196 56.287 -0.058 0.000 0.952 297 K CB -0.871 31.599 32.500 -0.051 0.000 0.753 297 K HN 0.385 nan 8.250 nan 0.000 0.466 298 D N 0.750 121.054 120.400 -0.160 0.000 2.355 298 D HA 0.099 4.737 4.640 -0.002 0.000 0.218 298 D C 0.195 176.412 176.300 -0.137 0.000 1.004 298 D CA 0.340 54.156 54.000 -0.307 0.000 0.880 298 D CB 0.302 40.604 40.800 -0.830 0.000 0.911 298 D HN 0.250 nan 8.370 nan 0.000 0.528 299 I N 2.365 122.910 120.570 -0.041 0.000 2.382 299 I HA 0.151 4.319 4.170 -0.002 0.000 0.286 299 I C -0.181 175.925 176.117 -0.019 0.000 1.002 299 I CA -0.821 60.477 61.300 -0.004 0.000 1.135 299 I CB 1.378 39.383 38.000 0.007 0.000 1.288 299 I HN -0.337 nan 8.210 nan 0.000 0.448 300 K N 6.695 127.070 120.400 -0.041 0.000 2.324 300 K HA 0.610 4.928 4.320 -0.002 0.000 0.253 300 K C -1.364 175.176 176.600 -0.100 0.000 0.932 300 K CA -0.956 55.308 56.287 -0.037 0.000 0.799 300 K CB 2.843 35.315 32.500 -0.046 0.000 1.154 300 K HN 0.383 nan 8.250 nan 0.000 0.425 301 L N 3.003 124.166 121.223 -0.099 0.000 2.287 301 L HA 0.377 4.716 4.340 -0.002 0.000 0.287 301 L C -1.457 175.325 176.870 -0.146 0.000 1.022 301 L CA -0.821 53.852 54.840 -0.279 0.000 0.814 301 L CB 0.874 42.610 42.059 -0.540 0.000 1.217 301 L HN 0.567 nan 8.230 nan 0.000 0.420 302 L N 5.934 127.080 121.223 -0.128 0.000 2.309 302 L HA 0.549 4.887 4.340 -0.002 0.000 0.282 302 L C 0.313 177.176 176.870 -0.012 0.000 1.036 302 L CA -0.072 54.737 54.840 -0.052 0.000 0.806 302 L CB 1.104 43.136 42.059 -0.045 0.000 1.220 302 L HN 0.700 nan 8.230 nan 0.000 0.429 303 N N 1.324 120.035 118.700 0.019 0.000 2.815 303 N HA -0.284 4.455 4.740 -0.002 0.000 0.248 303 N C -0.879 174.682 175.510 0.085 0.000 1.110 303 N CA 0.474 53.544 53.050 0.035 0.000 0.699 303 N CB -1.678 36.823 38.487 0.023 0.000 1.040 303 N HN 0.546 nan 8.380 nan 0.000 0.555 304 Y N 1.861 122.125 120.300 -0.060 0.000 2.365 304 Y HA 0.408 4.956 4.550 -0.002 0.000 0.340 304 Y C 0.007 175.885 175.900 -0.036 0.000 1.016 304 Y CA -1.142 56.922 58.100 -0.060 0.000 1.196 304 Y CB 0.800 39.201 38.460 -0.098 0.000 1.167 304 Y HN 0.080 nan 8.280 nan 0.000 0.509 305 D N 8.868 129.047 120.400 -0.368 0.000 2.513 305 D HA 0.304 4.943 4.640 -0.002 0.000 0.295 305 D C -3.131 172.932 176.300 -0.395 0.000 1.202 305 D CA -1.886 51.921 54.000 -0.322 0.000 0.849 305 D CB 0.797 41.513 40.800 -0.141 0.000 1.116 305 D HN 0.289 nan 8.370 nan 0.000 0.502 306 P HA 0.246 nan 4.420 nan 0.000 0.284 306 P C -0.273 176.947 177.300 -0.134 0.000 1.258 306 P CA -0.474 62.403 63.100 -0.372 0.000 0.824 306 P CB 0.999 32.365 31.700 -0.558 0.000 1.038 307 Y N 1.309 121.538 120.300 -0.119 0.000 2.394 307 Y HA 0.087 4.636 4.550 -0.002 0.000 0.351 307 Y C -1.323 174.549 175.900 -0.046 0.000 1.272 307 Y CA -0.862 57.203 58.100 -0.057 0.000 1.508 307 Y CB -1.245 37.206 38.460 -0.014 0.000 1.369 307 Y HN 0.341 nan 8.280 nan 0.000 0.639 308 P HA 0.153 nan 4.420 nan 0.000 0.272 308 P C -1.182 176.182 177.300 0.106 0.000 1.240 308 P CA -0.317 62.839 63.100 0.093 0.000 0.791 308 P CB 0.457 32.208 31.700 0.084 0.000 0.978 309 A N 1.897 124.766 122.820 0.082 0.000 2.407 309 A HA 0.316 4.634 4.320 -0.002 0.000 0.248 309 A C 0.136 177.786 177.584 0.111 0.000 1.082 309 A CA -0.201 51.888 52.037 0.086 0.000 0.785 309 A CB -0.604 18.443 19.000 0.077 0.000 1.020 309 A HN 0.470 nan 8.150 nan 0.000 0.489 310 I N 2.843 123.497 120.570 0.140 0.000 2.361 310 I HA 0.141 4.309 4.170 -0.002 0.000 0.282 310 I C 0.533 176.787 176.117 0.229 0.000 1.075 310 I CA -0.564 60.860 61.300 0.207 0.000 1.205 310 I CB 0.798 38.992 38.000 0.323 0.000 1.406 310 I HN 0.513 nan 8.210 nan 0.000 0.481 311 K N 5.955 126.453 120.400 0.162 0.000 2.250 311 K HA 0.311 4.630 4.320 -0.002 0.000 0.277 311 K C -0.448 176.258 176.600 0.177 0.000 1.091 311 K CA 0.235 56.613 56.287 0.152 0.000 1.046 311 K CB 0.115 32.681 32.500 0.109 0.000 0.982 311 K HN 0.725 nan 8.250 nan 0.000 0.429 312 A N 0.000 122.966 122.820 0.244 0.000 2.254 312 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 312 A CA 0.000 52.171 52.037 0.223 0.000 0.836 312 A CB 0.000 19.108 19.000 0.180 0.000 0.831 312 A HN 0.000 nan 8.150 nan 0.000 0.486