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 3fxa_1_A DATA FIRST_RESID 2 DATA SEQUENCE DKQAILDNIH QTWQEEANAI SRLPEVTSEE ALVKTVEKIA ECTGKIVVAG DATA SEQUENCE CGTSGVAAKK LVHSFNCIER PAVFLTPSDA VHGTLGVLQK EDILILISKG DATA SEQUENCE GNTGELLNLI PACKTKGSTL IGVTENPDSV IAKEADIFFP VSVSKEPDPF DATA SEQUENCE NXLATASTXA VIASFDAVIV CLXTYXNYTK EQFSVIHPGG A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.274 176.300 -0.043 0.000 2.045 2 D CA 0.000 53.980 54.000 -0.034 0.000 0.868 2 D CB 0.000 40.785 40.800 -0.026 0.000 0.688 3 K N -0.694 119.684 120.400 -0.037 0.000 2.020 3 K HA -0.308 4.046 4.320 0.056 0.000 0.212 3 K C 1.701 178.267 176.600 -0.057 0.000 1.050 3 K CA 2.154 58.416 56.287 -0.043 0.000 0.929 3 K CB -0.082 32.401 32.500 -0.027 0.000 0.714 3 K HN 0.353 nan 8.250 nan 0.000 0.443 4 Q N 0.171 119.945 119.800 -0.044 0.000 2.119 4 Q HA -0.041 4.333 4.340 0.056 0.000 0.201 4 Q C 1.732 177.691 176.000 -0.070 0.000 0.972 4 Q CA 1.848 57.623 55.803 -0.046 0.000 0.847 4 Q CB -0.296 28.428 28.738 -0.022 0.000 0.903 4 Q HN 0.440 nan 8.270 nan 0.000 0.433 5 A N 0.015 122.795 122.820 -0.066 0.000 1.933 5 A HA -0.136 4.218 4.320 0.056 0.000 0.218 5 A C 2.094 179.609 177.584 -0.114 0.000 1.175 5 A CA 1.361 53.352 52.037 -0.077 0.000 0.628 5 A CB -0.675 18.289 19.000 -0.061 0.000 0.814 5 A HN 0.459 nan 8.150 nan 0.000 0.444 6 I N -0.374 120.124 120.570 -0.121 0.000 2.142 6 I HA -0.272 3.932 4.170 0.056 0.000 0.240 6 I C 2.406 178.374 176.117 -0.248 0.000 1.078 6 I CA 1.292 62.497 61.300 -0.158 0.000 1.343 6 I CB -0.383 37.541 38.000 -0.127 0.000 1.046 6 I HN 0.294 nan 8.210 nan 0.000 0.405 7 L N 0.229 121.291 121.223 -0.267 0.000 2.046 7 L HA -0.247 4.127 4.340 0.056 0.000 0.208 7 L C 2.168 178.670 176.870 -0.614 0.000 1.077 7 L CA 1.277 55.830 54.840 -0.477 0.000 0.747 7 L CB -0.763 41.102 42.059 -0.323 0.000 0.896 7 L HN 0.264 nan 8.230 nan 0.000 0.432 8 D N -0.305 119.924 120.400 -0.284 0.000 2.117 8 D HA -0.201 4.473 4.640 0.056 0.000 0.197 8 D C 1.985 178.174 176.300 -0.184 0.000 0.987 8 D CA 0.974 54.883 54.000 -0.152 0.000 0.829 8 D CB -0.394 40.367 40.800 -0.065 0.000 0.961 8 D HN 0.237 nan 8.370 nan 0.000 0.460 9 N N 0.908 119.481 118.700 -0.210 0.000 2.043 9 N HA -0.137 4.637 4.740 0.056 0.000 0.193 9 N C 2.024 177.360 175.510 -0.291 0.000 1.037 9 N CA 0.811 53.739 53.050 -0.203 0.000 0.851 9 N CB -0.238 38.140 38.487 -0.182 0.000 1.027 9 N HN 0.190 nan 8.380 nan 0.000 0.422 10 I N 0.554 120.859 120.570 -0.440 0.000 2.118 10 I HA -0.307 3.897 4.170 0.056 0.000 0.241 10 I C 2.080 177.717 176.117 -0.799 0.000 1.070 10 I CA 1.472 62.345 61.300 -0.712 0.000 1.327 10 I CB -0.592 36.899 38.000 -0.849 0.000 1.034 10 I HN 0.322 nan 8.210 nan 0.000 0.405 11 H N -0.586 118.188 119.070 -0.493 0.000 2.387 11 H HA -0.250 4.339 4.556 0.055 0.000 0.299 11 H C 2.268 177.536 175.328 -0.100 0.000 1.099 11 H CA 1.272 57.181 56.048 -0.230 0.000 1.315 11 H CB 0.000 29.723 29.762 -0.066 0.000 1.380 11 H HN 0.314 nan 8.280 nan 0.000 0.513 12 Q N 0.475 120.267 119.800 -0.014 0.000 2.084 12 Q HA -0.128 4.246 4.340 0.056 0.000 0.202 12 Q C 2.193 178.190 176.000 -0.005 0.000 0.978 12 Q CA 2.075 57.877 55.803 -0.002 0.000 0.844 12 Q CB -0.129 28.587 28.738 -0.037 0.000 0.898 12 Q HN 0.295 nan 8.270 nan 0.000 0.426 13 T N -0.215 114.285 114.554 -0.089 0.000 2.708 13 T HA -0.158 4.226 4.350 0.056 0.000 0.266 13 T C 0.983 175.753 174.700 0.117 0.000 1.037 13 T CA 1.393 63.466 62.100 -0.045 0.000 1.146 13 T CB -0.377 68.407 68.868 -0.140 0.000 0.865 13 T HN 0.428 nan 8.240 nan 0.000 0.435 14 W N 1.633 122.957 121.300 0.041 0.000 2.363 14 W HA -0.013 4.685 4.660 0.063 0.000 0.296 14 W C 2.504 179.041 176.519 0.030 0.000 1.212 14 W CA 0.415 57.783 57.345 0.040 0.000 1.260 14 W CB -1.362 28.134 29.460 0.060 0.000 1.131 14 W HN 0.312 nan 8.180 nan 0.000 0.530 15 Q N 0.953 120.904 119.800 0.250 0.000 2.050 15 Q HA -0.202 4.172 4.340 0.056 0.000 0.202 15 Q C 1.929 177.992 176.000 0.105 0.000 0.980 15 Q CA 2.275 58.164 55.803 0.144 0.000 0.840 15 Q CB -0.533 28.266 28.738 0.102 0.000 0.898 15 Q HN 0.350 nan 8.270 nan 0.000 0.424 16 E N -0.122 120.134 120.200 0.094 0.000 2.077 16 E HA -0.192 4.192 4.350 0.056 0.000 0.193 16 E C 2.037 178.683 176.600 0.078 0.000 0.989 16 E CA 1.204 57.646 56.400 0.070 0.000 0.800 16 E CB -0.075 29.656 29.700 0.052 0.000 0.746 16 E HN 0.514 nan 8.360 nan 0.000 0.452 17 E N 0.689 120.954 120.200 0.108 0.000 2.072 17 E HA -0.164 4.219 4.350 0.056 0.000 0.191 17 E C 2.162 178.807 176.600 0.075 0.000 0.985 17 E CA 0.824 57.284 56.400 0.100 0.000 0.801 17 E CB -0.119 29.663 29.700 0.138 0.000 0.750 17 E HN 0.203 nan 8.360 nan 0.000 0.452 18 A N 1.973 124.841 122.820 0.081 0.000 1.908 18 A HA -0.238 4.115 4.320 0.056 0.000 0.218 18 A C 1.865 179.472 177.584 0.038 0.000 1.181 18 A CA 1.660 53.725 52.037 0.047 0.000 0.627 18 A CB -0.532 18.496 19.000 0.047 0.000 0.818 18 A HN 0.142 nan 8.150 nan 0.000 0.445 19 N N 0.494 119.221 118.700 0.045 0.000 2.120 19 N HA -0.103 4.671 4.740 0.056 0.000 0.188 19 N C 1.851 177.379 175.510 0.031 0.000 1.024 19 N CA 1.610 54.680 53.050 0.034 0.000 0.852 19 N CB -0.661 37.847 38.487 0.036 0.000 1.003 19 N HN 0.477 nan 8.380 nan 0.000 0.424 20 A N 0.964 123.807 122.820 0.038 0.000 1.940 20 A HA -0.079 4.275 4.320 0.056 0.000 0.219 20 A C 2.283 179.886 177.584 0.031 0.000 1.176 20 A CA 1.018 53.077 52.037 0.037 0.000 0.631 20 A CB -0.593 18.436 19.000 0.047 0.000 0.814 20 A HN 0.242 nan 8.150 nan 0.000 0.446 21 I N -0.794 119.794 120.570 0.029 0.000 2.333 21 I HA -0.150 4.054 4.170 0.056 0.000 0.246 21 I C 2.581 178.705 176.117 0.012 0.000 1.106 21 I CA 1.139 62.452 61.300 0.021 0.000 1.411 21 I CB -0.361 37.650 38.000 0.017 0.000 1.082 21 I HN 0.188 nan 8.210 nan 0.000 0.420 22 S N 0.708 116.415 115.700 0.011 0.000 2.387 22 S HA -0.160 4.343 4.470 0.056 0.000 0.230 22 S C 1.884 176.485 174.600 0.002 0.000 1.035 22 S CA 1.314 59.517 58.200 0.005 0.000 1.014 22 S CB -0.307 62.898 63.200 0.007 0.000 0.836 22 S HN 0.384 nan 8.310 nan 0.000 0.466 23 R N 0.590 121.094 120.500 0.006 0.000 2.313 23 R HA 0.233 4.606 4.340 0.056 0.000 0.199 23 R C 1.602 177.898 176.300 -0.007 0.000 0.958 23 R CA -0.038 56.063 56.100 0.001 0.000 1.047 23 R CB -0.297 30.008 30.300 0.007 0.000 0.955 23 R HN 0.383 nan 8.270 nan 0.000 0.481 24 L N 0.929 122.147 121.223 -0.008 0.000 2.081 24 L HA -0.167 4.206 4.340 0.056 0.000 0.212 24 L C -0.726 176.117 176.870 -0.046 0.000 1.080 24 L CA 1.635 56.464 54.840 -0.019 0.000 0.754 24 L CB -1.207 40.845 42.059 -0.010 0.000 0.893 24 L HN 0.087 nan 8.230 nan 0.000 0.433 25 P HA -0.173 nan 4.420 nan 0.000 0.218 25 P C 1.131 178.396 177.300 -0.058 0.000 1.148 25 P CA 1.285 64.352 63.100 -0.055 0.000 0.822 25 P CB 0.043 31.719 31.700 -0.040 0.000 0.784 26 E N -0.795 119.380 120.200 -0.042 0.000 2.216 26 E HA -0.062 4.322 4.350 0.056 0.000 0.192 26 E C 1.707 178.281 176.600 -0.043 0.000 0.988 26 E CA 1.132 57.510 56.400 -0.036 0.000 0.834 26 E CB -0.221 29.468 29.700 -0.019 0.000 0.772 26 E HN 0.225 nan 8.360 nan 0.000 0.479 27 V N -1.048 118.837 119.914 -0.048 0.000 3.644 27 V HA 0.105 4.259 4.120 0.056 0.000 0.267 27 V C 0.963 176.994 176.094 -0.105 0.000 1.277 27 V CA 0.367 62.638 62.300 -0.049 0.000 1.096 27 V CB -0.086 31.728 31.823 -0.015 0.000 0.828 27 V HN 0.099 nan 8.190 nan 0.000 0.446 28 T N -0.999 113.463 114.554 -0.153 0.000 2.912 28 T HA 0.561 4.945 4.350 0.056 0.000 0.280 28 T C 0.097 174.622 174.700 -0.291 0.000 0.989 28 T CA 0.102 62.031 62.100 -0.285 0.000 0.995 28 T CB 1.619 70.292 68.868 -0.326 0.000 1.077 28 T HN 0.404 nan 8.240 nan 0.000 0.531 29 S N -0.426 115.024 115.700 -0.417 0.000 2.433 29 S HA 0.241 4.745 4.470 0.056 0.000 0.310 29 S C 0.982 175.404 174.600 -0.297 0.000 1.097 29 S CA -0.694 57.312 58.200 -0.323 0.000 1.103 29 S CB 0.579 63.566 63.200 -0.355 0.000 0.992 29 S HN 0.767 nan 8.310 nan 0.000 0.469 30 E N 3.242 123.329 120.200 -0.188 0.000 2.085 30 E HA -0.195 4.189 4.350 0.056 0.000 0.194 30 E C 1.533 178.055 176.600 -0.130 0.000 0.994 30 E CA 1.554 57.867 56.400 -0.145 0.000 0.801 30 E CB 0.006 29.651 29.700 -0.091 0.000 0.743 30 E HN 0.788 nan 8.360 nan 0.000 0.453 31 E N 0.472 120.604 120.200 -0.113 0.000 2.058 31 E HA -0.223 4.160 4.350 0.056 0.000 0.194 31 E C 2.121 178.661 176.600 -0.100 0.000 0.997 31 E CA 1.044 57.396 56.400 -0.080 0.000 0.801 31 E CB -0.155 29.512 29.700 -0.054 0.000 0.746 31 E HN 0.235 nan 8.360 nan 0.000 0.450 32 A N 1.046 123.761 122.820 -0.174 0.000 1.902 32 A HA -0.167 4.187 4.320 0.056 0.000 0.217 32 A C 2.202 179.680 177.584 -0.177 0.000 1.181 32 A CA 1.072 52.994 52.037 -0.193 0.000 0.623 32 A CB -0.651 18.124 19.000 -0.376 0.000 0.818 32 A HN 0.125 nan 8.150 nan 0.000 0.443 33 L N -0.653 120.400 121.223 -0.283 0.000 2.012 33 L HA -0.194 4.179 4.340 0.056 0.000 0.210 33 L C 2.555 179.393 176.870 -0.052 0.000 1.073 33 L CA 1.386 56.126 54.840 -0.167 0.000 0.748 33 L CB -0.614 41.324 42.059 -0.201 0.000 0.891 33 L HN 0.255 nan 8.230 nan 0.000 0.431 34 V N -0.397 119.481 119.914 -0.060 0.000 2.307 34 V HA -0.261 3.893 4.120 0.056 0.000 0.245 34 V C 2.484 178.562 176.094 -0.026 0.000 1.045 34 V CA 1.656 63.937 62.300 -0.031 0.000 1.024 34 V CB -0.518 31.296 31.823 -0.016 0.000 0.651 34 V HN 0.392 nan 8.190 nan 0.000 0.449 35 K N -0.203 120.190 120.400 -0.012 0.000 2.097 35 K HA -0.160 4.193 4.320 0.056 0.000 0.206 35 K C 2.226 178.837 176.600 0.019 0.000 1.049 35 K CA 1.899 58.190 56.287 0.007 0.000 0.933 35 K CB -0.437 32.076 32.500 0.021 0.000 0.717 35 K HN 0.482 nan 8.250 nan 0.000 0.442 36 T N 1.137 115.728 114.554 0.062 0.000 2.746 36 T HA -0.101 4.283 4.350 0.056 0.000 0.267 36 T C 2.058 176.774 174.700 0.025 0.000 1.039 36 T CA 1.172 63.336 62.100 0.107 0.000 1.142 36 T CB -0.192 68.830 68.868 0.257 0.000 0.866 36 T HN -0.057 nan 8.240 nan 0.000 0.444 37 V N 1.602 121.493 119.914 -0.038 0.000 2.287 37 V HA -0.205 3.949 4.120 0.056 0.000 0.248 37 V C 2.494 178.382 176.094 -0.344 0.000 1.053 37 V CA 1.764 63.959 62.300 -0.174 0.000 1.027 37 V CB -0.634 31.055 31.823 -0.224 0.000 0.646 37 V HN 0.545 nan 8.190 nan 0.000 0.447 38 E N -0.067 119.966 120.200 -0.279 0.000 2.031 38 E HA -0.278 4.105 4.350 0.056 0.000 0.193 38 E C 2.257 178.791 176.600 -0.109 0.000 0.994 38 E CA 1.462 57.729 56.400 -0.222 0.000 0.800 38 E CB -0.183 29.487 29.700 -0.050 0.000 0.752 38 E HN 0.379 nan 8.360 nan 0.000 0.447 39 K N 1.120 121.484 120.400 -0.061 0.000 2.063 39 K HA -0.119 4.235 4.320 0.056 0.000 0.208 39 K C 1.842 178.409 176.600 -0.055 0.000 1.048 39 K CA 1.144 57.412 56.287 -0.032 0.000 0.928 39 K CB -0.184 32.313 32.500 -0.006 0.000 0.713 39 K HN 0.083 nan 8.250 nan 0.000 0.442 40 I N 0.008 120.533 120.570 -0.076 0.000 2.315 40 I HA -0.204 4.000 4.170 0.056 0.000 0.248 40 I C 2.202 178.267 176.117 -0.085 0.000 1.117 40 I CA 1.008 62.244 61.300 -0.108 0.000 1.404 40 I CB -0.355 37.576 38.000 -0.115 0.000 1.071 40 I HN 0.205 nan 8.210 nan 0.000 0.419 41 A N 0.593 123.357 122.820 -0.093 0.000 1.933 41 A HA -0.219 4.135 4.320 0.056 0.000 0.218 41 A C 2.134 179.741 177.584 0.039 0.000 1.175 41 A CA 1.689 53.717 52.037 -0.015 0.000 0.628 41 A CB -0.514 18.462 19.000 -0.041 0.000 0.814 41 A HN 0.462 nan 8.150 nan 0.000 0.444 42 E N -1.341 118.870 120.200 0.017 0.000 2.435 42 E HA 0.010 4.394 4.350 0.056 0.000 0.195 42 E C 0.416 177.019 176.600 0.004 0.000 1.029 42 E CA -0.252 56.166 56.400 0.030 0.000 0.865 42 E CB -0.160 29.558 29.700 0.030 0.000 0.833 42 E HN 0.503 nan 8.360 nan 0.000 0.510 43 C N 2.298 121.584 119.300 -0.023 0.000 2.638 43 C HA 0.014 4.508 4.460 0.056 0.000 0.410 43 C C 2.129 177.102 174.990 -0.028 0.000 1.404 43 C CA 0.608 59.602 59.018 -0.040 0.000 1.651 43 C CB -0.421 27.271 27.740 -0.081 0.000 2.495 43 C HN 0.466 nan 8.230 nan 0.000 0.606 44 T N 2.585 117.126 114.554 -0.021 0.000 3.060 44 T HA 0.271 4.654 4.350 0.056 0.000 0.249 44 T C 1.055 175.741 174.700 -0.023 0.000 1.079 44 T CA 0.550 62.642 62.100 -0.014 0.000 1.013 44 T CB 0.151 69.016 68.868 -0.006 0.000 0.975 44 T HN 0.822 nan 8.240 nan 0.000 0.518 45 G N 1.782 110.561 108.800 -0.036 0.000 3.365 45 G HA2 0.608 4.601 3.960 0.056 0.000 0.185 45 G HA3 0.608 4.601 3.960 0.056 0.000 0.185 45 G C -0.503 174.363 174.900 -0.057 0.000 1.565 45 G CA -0.744 44.331 45.100 -0.041 0.000 0.984 45 G HN 0.700 nan 8.290 nan 0.000 0.604 46 K N -1.302 119.055 120.400 -0.072 0.000 2.495 46 K HA 0.611 4.965 4.320 0.056 0.000 0.268 46 K C -1.473 175.050 176.600 -0.128 0.000 1.008 46 K CA -0.915 55.316 56.287 -0.094 0.000 0.882 46 K CB 2.009 34.470 32.500 -0.066 0.000 1.443 46 K HN 0.171 nan 8.250 nan 0.000 0.447 47 I N 2.303 122.768 120.570 -0.174 0.000 2.315 47 I HA 0.230 4.434 4.170 0.056 0.000 0.291 47 I C -0.405 175.636 176.117 -0.126 0.000 1.006 47 I CA -0.895 60.273 61.300 -0.220 0.000 1.265 47 I CB 1.063 38.794 38.000 -0.447 0.000 1.387 47 I HN 0.385 nan 8.210 nan 0.000 0.475 48 V N 7.490 127.340 119.914 -0.107 0.000 2.370 48 V HA 0.436 4.590 4.120 0.056 0.000 0.283 48 V C 0.139 176.181 176.094 -0.087 0.000 1.023 48 V CA -0.653 61.596 62.300 -0.085 0.000 0.857 48 V CB 2.018 33.787 31.823 -0.089 0.000 0.985 48 V HN 0.454 nan 8.190 nan 0.000 0.443 49 V N 3.709 123.586 119.914 -0.062 0.000 2.495 49 V HA 0.902 5.055 4.120 0.056 0.000 0.298 49 V C 0.218 176.243 176.094 -0.116 0.000 1.031 49 V CA -0.546 61.728 62.300 -0.043 0.000 0.871 49 V CB 1.624 33.470 31.823 0.038 0.000 0.988 49 V HN 0.975 nan 8.190 nan 0.000 0.432 50 A N 2.962 125.713 122.820 -0.116 0.000 2.386 50 A HA 1.041 5.395 4.320 0.056 0.000 0.311 50 A C -0.023 177.570 177.584 0.016 0.000 1.068 50 A CA -0.083 51.843 52.037 -0.185 0.000 0.743 50 A CB 1.978 20.862 19.000 -0.194 0.000 1.258 50 A HN 1.461 nan 8.150 nan 0.000 0.429 51 G N -0.589 108.288 108.800 0.129 0.000 2.632 51 G HA2 0.514 4.507 3.960 0.056 0.000 0.292 51 G HA3 0.514 4.507 3.960 0.056 0.000 0.292 51 G C -1.325 173.697 174.900 0.203 0.000 1.465 51 G CA -0.374 44.822 45.100 0.160 0.000 0.824 51 G HN 1.007 nan 8.290 nan 0.000 0.509 52 C N 0.432 119.808 119.300 0.127 0.000 2.411 52 C HA 0.937 5.431 4.460 0.056 0.000 0.330 52 C C 1.518 176.558 174.990 0.084 0.000 1.224 52 C CA 0.889 59.972 59.018 0.110 0.000 1.770 52 C CB 0.446 28.230 27.740 0.073 0.000 2.297 52 C HN 2.052 nan 8.230 nan 0.000 0.507 53 G N 3.447 112.290 108.800 0.070 0.000 2.622 53 G HA2 -0.338 3.656 3.960 0.056 0.000 0.307 53 G HA3 -0.338 3.656 3.960 0.056 0.000 0.307 53 G C 0.996 175.913 174.900 0.029 0.000 1.226 53 G CA 1.015 46.141 45.100 0.043 0.000 0.997 53 G HN 0.766 nan 8.290 nan 0.000 0.551 54 T N 0.663 115.235 114.554 0.029 0.000 2.788 54 T HA -0.027 4.357 4.350 0.056 0.000 0.268 54 T C 2.660 177.375 174.700 0.026 0.000 1.044 54 T CA 2.224 64.337 62.100 0.022 0.000 1.139 54 T CB -0.456 68.430 68.868 0.030 0.000 0.867 54 T HN 0.524 nan 8.240 nan 0.000 0.454 55 S N 1.120 116.847 115.700 0.045 0.000 2.400 55 S HA -0.042 4.462 4.470 0.056 0.000 0.232 55 S C 2.468 177.108 174.600 0.067 0.000 1.025 55 S CA 1.062 59.296 58.200 0.056 0.000 0.993 55 S CB -0.865 62.376 63.200 0.068 0.000 0.808 55 S HN 0.685 nan 8.310 nan 0.000 0.478 56 G N 1.244 110.092 108.800 0.081 0.000 2.418 56 G HA2 -0.155 3.839 3.960 0.056 0.000 0.217 56 G HA3 -0.155 3.839 3.960 0.056 0.000 0.217 56 G C 1.425 176.250 174.900 -0.124 0.000 1.158 56 G CA 1.044 46.195 45.100 0.086 0.000 0.771 56 G HN 0.448 nan 8.290 nan 0.000 0.545 57 V N 1.538 121.393 119.914 -0.099 0.000 2.358 57 V HA -0.092 4.062 4.120 0.056 0.000 0.246 57 V C 3.314 179.352 176.094 -0.092 0.000 1.047 57 V CA 1.849 64.073 62.300 -0.126 0.000 1.035 57 V CB -0.915 30.861 31.823 -0.079 0.000 0.658 57 V HN 0.465 nan 8.190 nan 0.000 0.452 58 A N 0.335 123.130 122.820 -0.042 0.000 1.908 58 A HA -0.182 4.172 4.320 0.056 0.000 0.218 58 A C 2.453 180.007 177.584 -0.051 0.000 1.181 58 A CA 2.320 54.338 52.037 -0.031 0.000 0.627 58 A CB -0.868 18.132 19.000 0.000 0.000 0.818 58 A HN 0.585 nan 8.150 nan 0.000 0.445 59 A N -0.236 122.575 122.820 -0.014 0.000 1.908 59 A HA -0.192 4.162 4.320 0.056 0.000 0.218 59 A C 2.098 179.702 177.584 0.033 0.000 1.181 59 A CA 1.913 53.981 52.037 0.052 0.000 0.627 59 A CB -0.459 18.725 19.000 0.308 0.000 0.818 59 A HN 0.566 nan 8.150 nan 0.000 0.445 60 K N -0.617 119.713 120.400 -0.117 0.000 2.147 60 K HA -0.108 4.246 4.320 0.056 0.000 0.205 60 K C 2.140 178.712 176.600 -0.047 0.000 1.049 60 K CA 1.148 57.345 56.287 -0.151 0.000 0.936 60 K CB -0.046 32.260 32.500 -0.323 0.000 0.722 60 K HN 0.207 nan 8.250 nan 0.000 0.446 61 K N 1.149 121.514 120.400 -0.057 0.000 2.031 61 K HA -0.076 4.278 4.320 0.056 0.000 0.205 61 K C 2.001 178.571 176.600 -0.050 0.000 1.049 61 K CA 1.121 57.388 56.287 -0.033 0.000 0.939 61 K CB -0.215 32.260 32.500 -0.042 0.000 0.717 61 K HN -0.013 nan 8.250 nan 0.000 0.438 62 L N 0.661 121.816 121.223 -0.114 0.000 2.013 62 L HA -0.203 4.171 4.340 0.056 0.000 0.212 62 L C 2.527 179.363 176.870 -0.056 0.000 1.073 62 L CA 1.253 55.948 54.840 -0.241 0.000 0.753 62 L CB -1.061 40.846 42.059 -0.254 0.000 0.890 62 L HN -0.097 nan 8.230 nan 0.000 0.432 63 V N -1.071 118.902 119.914 0.098 0.000 2.287 63 V HA -0.359 3.795 4.120 0.056 0.000 0.248 63 V C 2.517 178.681 176.094 0.116 0.000 1.053 63 V CA 2.145 64.546 62.300 0.169 0.000 1.027 63 V CB -0.756 31.162 31.823 0.159 0.000 0.646 63 V HN 0.590 nan 8.190 nan 0.000 0.447 64 H N 0.552 119.625 119.070 0.005 0.000 2.290 64 H HA -0.149 4.441 4.556 0.056 0.000 0.298 64 H C 2.422 177.747 175.328 -0.005 0.000 1.087 64 H CA 2.261 58.305 56.048 -0.008 0.000 1.291 64 H CB -0.218 29.529 29.762 -0.026 0.000 1.369 64 H HN 0.362 nan 8.280 nan 0.000 0.492 65 S N -0.344 115.310 115.700 -0.077 0.000 2.402 65 S HA -0.095 4.409 4.470 0.056 0.000 0.229 65 S C 1.841 176.351 174.600 -0.150 0.000 1.021 65 S CA 1.031 59.146 58.200 -0.141 0.000 0.974 65 S CB -0.352 62.779 63.200 -0.114 0.000 0.800 65 S HN 0.300 nan 8.310 nan 0.000 0.484 66 F N 2.693 122.596 119.950 -0.078 0.000 2.102 66 F HA -0.041 4.524 4.527 0.064 0.000 0.298 66 F C 2.317 178.041 175.800 -0.126 0.000 1.105 66 F CA 0.599 58.547 58.000 -0.086 0.000 1.239 66 F CB -0.890 38.072 39.000 -0.064 0.000 0.991 66 F HN 0.171 nan 8.300 nan 0.000 0.474 67 N N -0.293 118.435 118.700 0.048 0.000 2.104 67 N HA -0.194 4.580 4.740 0.056 0.000 0.190 67 N C 1.960 177.393 175.510 -0.129 0.000 1.024 67 N CA 1.702 54.714 53.050 -0.064 0.000 0.853 67 N CB -0.949 37.476 38.487 -0.103 0.000 1.008 67 N HN 0.264 nan 8.380 nan 0.000 0.424 68 C N 1.019 120.200 119.300 -0.198 0.000 2.410 68 C HA -0.068 4.426 4.460 0.056 0.000 0.281 68 C C 2.175 177.146 174.990 -0.032 0.000 1.318 68 C CA 0.207 59.168 59.018 -0.096 0.000 1.776 68 C CB -1.196 26.527 27.740 -0.028 0.000 1.942 68 C HN 0.502 nan 8.230 nan 0.000 0.508 69 I N -2.186 118.262 120.570 -0.203 0.000 3.856 69 I HA 0.311 4.515 4.170 0.056 0.000 0.333 69 I C 0.201 176.052 176.117 -0.444 0.000 1.525 69 I CA 0.252 61.156 61.300 -0.660 0.000 1.173 69 I CB -0.465 37.226 38.000 -0.514 0.000 1.175 69 I HN 0.007 nan 8.210 nan 0.000 0.424 70 E N 1.669 121.793 120.200 -0.127 0.000 2.476 70 E HA -0.173 4.211 4.350 0.056 0.000 0.251 70 E C -0.540 176.056 176.600 -0.006 0.000 1.130 70 E CA 0.447 56.853 56.400 0.009 0.000 0.736 70 E CB -0.899 28.896 29.700 0.159 0.000 1.298 70 E HN 0.615 nan 8.360 nan 0.000 0.400 71 R N 0.457 120.949 120.500 -0.014 0.000 2.396 71 R HA 0.274 4.648 4.340 0.056 0.000 0.292 71 R C -2.450 173.828 176.300 -0.037 0.000 1.240 71 R CA -2.082 54.001 56.100 -0.029 0.000 1.270 71 R CB 0.910 31.200 30.300 -0.017 0.000 1.108 71 R HN -0.075 nan 8.270 nan 0.000 0.573 72 P HA -0.019 nan 4.420 nan 0.000 0.261 72 P C -0.789 176.476 177.300 -0.059 0.000 1.173 72 P CA 0.385 63.462 63.100 -0.038 0.000 0.760 72 P CB 0.726 32.404 31.700 -0.037 0.000 0.783 73 A N 2.744 125.554 122.820 -0.017 0.000 2.572 73 A HA 0.706 5.060 4.320 0.056 0.000 0.295 73 A C -1.444 176.158 177.584 0.031 0.000 1.072 73 A CA -0.689 51.347 52.037 -0.002 0.000 0.691 73 A CB 1.979 21.029 19.000 0.083 0.000 1.291 73 A HN 0.411 nan 8.150 nan 0.000 0.404 74 V N 1.751 121.685 119.914 0.034 0.000 2.888 74 V HA 0.707 4.861 4.120 0.056 0.000 0.309 74 V C -1.631 174.521 176.094 0.097 0.000 1.114 74 V CA -0.719 61.617 62.300 0.060 0.000 0.940 74 V CB 1.849 33.682 31.823 0.017 0.000 1.021 74 V HN 1.158 nan 8.190 nan 0.000 0.426 75 F N 6.720 126.668 119.950 -0.005 0.000 2.427 75 F HA 0.636 5.200 4.527 0.062 0.000 0.352 75 F C -0.493 175.302 175.800 -0.010 0.000 1.100 75 F CA -0.510 57.485 58.000 -0.008 0.000 1.191 75 F CB 1.454 40.452 39.000 -0.003 0.000 1.128 75 F HN 0.480 nan 8.300 nan 0.000 0.533 76 L N 6.834 127.562 121.223 -0.824 0.000 2.277 76 L HA 0.384 4.758 4.340 0.056 0.000 0.284 76 L C -0.326 175.951 176.870 -0.988 0.000 1.028 76 L CA -0.027 54.425 54.840 -0.646 0.000 0.835 76 L CB 0.591 42.430 42.059 -0.368 0.000 1.215 76 L HN 0.637 nan 8.230 nan 0.000 0.425 77 T N 7.947 122.142 114.554 -0.599 0.000 2.769 77 T HA 0.159 4.542 4.350 0.056 0.000 0.293 77 T C -1.729 172.885 174.700 -0.143 0.000 0.931 77 T CA -0.618 61.329 62.100 -0.255 0.000 1.139 77 T CB 0.787 69.703 68.868 0.080 0.000 0.881 77 T HN 0.482 nan 8.240 nan 0.000 0.532 78 P HA -0.131 nan 4.420 nan 0.000 0.216 78 P C 1.654 178.963 177.300 0.015 0.000 1.150 78 P CA 0.840 63.911 63.100 -0.049 0.000 0.837 78 P CB 0.037 31.725 31.700 -0.020 0.000 0.786 79 S N -2.084 113.648 115.700 0.053 0.000 2.515 79 S HA -0.061 4.443 4.470 0.056 0.000 0.231 79 S C 1.359 176.051 174.600 0.153 0.000 0.987 79 S CA 0.887 59.150 58.200 0.104 0.000 0.936 79 S CB -0.707 62.537 63.200 0.073 0.000 0.766 79 S HN 0.086 nan 8.310 nan 0.000 0.528 80 D N 1.689 122.144 120.400 0.092 0.000 2.394 80 D HA 0.330 5.004 4.640 0.056 0.000 0.226 80 D C 2.276 178.619 176.300 0.073 0.000 0.990 80 D CA 0.948 55.003 54.000 0.091 0.000 0.902 80 D CB -0.627 40.198 40.800 0.040 0.000 1.038 80 D HN 0.434 nan 8.370 nan 0.000 0.499 81 A N 1.453 124.274 122.820 0.002 0.000 1.896 81 A HA -0.215 4.139 4.320 0.056 0.000 0.220 81 A C 2.298 179.848 177.584 -0.057 0.000 1.206 81 A CA 2.619 54.630 52.037 -0.044 0.000 0.647 81 A CB -1.098 17.852 19.000 -0.083 0.000 0.828 81 A HN 0.248 nan 8.150 nan 0.000 0.455 82 V N -3.667 116.192 119.914 -0.092 0.000 3.510 82 V HA 0.019 4.173 4.120 0.056 0.000 0.270 82 V C 1.058 176.899 176.094 -0.421 0.000 1.201 82 V CA 1.805 63.967 62.300 -0.230 0.000 1.166 82 V CB -1.515 30.148 31.823 -0.267 0.000 0.825 82 V HN 0.632 nan 8.190 nan 0.000 0.484 83 H N 0.356 119.413 119.070 -0.021 0.000 2.510 83 H HA 0.619 5.208 4.556 0.056 0.000 0.266 83 H C 1.400 176.719 175.328 -0.016 0.000 1.146 83 H CA 0.401 56.439 56.048 -0.015 0.000 0.993 83 H CB 0.861 30.616 29.762 -0.011 0.000 1.727 83 H HN 0.506 nan 8.280 nan 0.000 0.590 84 G N -0.042 108.779 108.800 0.035 0.000 2.352 84 G HA2 -0.365 3.629 3.960 0.056 0.000 0.204 84 G HA3 -0.365 3.629 3.960 0.056 0.000 0.204 84 G C 1.539 176.440 174.900 0.000 0.000 1.004 84 G CA 0.381 45.491 45.100 0.016 0.000 0.648 84 G HN 0.449 nan 8.290 nan 0.000 0.491 85 T N 0.178 114.732 114.554 0.001 0.000 3.072 85 T HA 0.279 4.663 4.350 0.056 0.000 0.266 85 T C 2.335 177.012 174.700 -0.039 0.000 1.127 85 T CA 1.155 63.245 62.100 -0.017 0.000 1.107 85 T CB -0.097 68.761 68.868 -0.017 0.000 0.910 85 T HN 0.347 nan 8.240 nan 0.000 0.513 86 L N 0.928 122.124 121.223 -0.044 0.000 2.349 86 L HA 0.058 4.432 4.340 0.056 0.000 0.220 86 L C 2.889 179.734 176.870 -0.042 0.000 1.130 86 L CA 0.963 55.772 54.840 -0.052 0.000 0.791 86 L CB -0.763 41.263 42.059 -0.055 0.000 0.918 86 L HN 0.511 nan 8.230 nan 0.000 0.444 87 G N -0.970 107.811 108.800 -0.032 0.000 2.498 87 G HA2 -0.221 3.773 3.960 0.056 0.000 0.219 87 G HA3 -0.221 3.773 3.960 0.056 0.000 0.219 87 G C 1.594 176.478 174.900 -0.027 0.000 1.119 87 G CA 0.756 45.841 45.100 -0.026 0.000 0.766 87 G HN 0.274 nan 8.290 nan 0.000 0.552 88 V N -0.125 119.769 119.914 -0.032 0.000 2.626 88 V HA 0.140 4.294 4.120 0.056 0.000 0.252 88 V C 1.167 177.238 176.094 -0.039 0.000 1.067 88 V CA 0.426 62.706 62.300 -0.034 0.000 1.081 88 V CB -0.198 31.602 31.823 -0.038 0.000 0.686 88 V HN 0.266 nan 8.190 nan 0.000 0.468 89 L N 1.702 122.898 121.223 -0.044 0.000 2.319 89 L HA 0.404 4.778 4.340 0.056 0.000 0.280 89 L C -0.084 176.764 176.870 -0.037 0.000 1.099 89 L CA 0.634 55.446 54.840 -0.046 0.000 0.828 89 L CB 0.791 42.819 42.059 -0.051 0.000 1.150 89 L HN 0.250 nan 8.230 nan 0.000 0.442 90 Q N 3.154 122.932 119.800 -0.035 0.000 2.445 90 Q HA 0.214 4.588 4.340 0.056 0.000 0.281 90 Q C 0.355 176.338 176.000 -0.028 0.000 1.101 90 Q CA -0.661 55.125 55.803 -0.029 0.000 0.833 90 Q CB 1.635 30.358 28.738 -0.026 0.000 1.416 90 Q HN 0.624 nan 8.270 nan 0.000 0.451 91 K N 0.755 121.142 120.400 -0.022 0.000 2.113 91 K HA -0.207 4.147 4.320 0.056 0.000 0.208 91 K C 0.525 177.113 176.600 -0.021 0.000 1.047 91 K CA 1.974 58.250 56.287 -0.019 0.000 0.928 91 K CB 0.305 32.796 32.500 -0.014 0.000 0.716 91 K HN 0.426 nan 8.250 nan 0.000 0.446 92 E N 0.933 121.119 120.200 -0.023 0.000 2.494 92 E HA 0.034 4.418 4.350 0.056 0.000 0.193 92 E C -0.535 176.044 176.600 -0.036 0.000 1.074 92 E CA 0.239 56.624 56.400 -0.024 0.000 0.867 92 E CB 0.180 29.867 29.700 -0.021 0.000 0.924 92 E HN 0.290 nan 8.360 nan 0.000 0.502 93 D N 0.001 120.376 120.400 -0.041 0.000 2.387 93 D HA 0.328 5.002 4.640 0.056 0.000 0.255 93 D C 0.030 176.295 176.300 -0.059 0.000 1.081 93 D CA -0.446 53.520 54.000 -0.057 0.000 0.994 93 D CB 1.202 41.968 40.800 -0.057 0.000 1.127 93 D HN -0.055 nan 8.370 nan 0.000 0.513 94 I N 1.443 121.964 120.570 -0.082 0.000 2.382 94 I HA 0.169 4.373 4.170 0.056 0.000 0.286 94 I C -0.708 175.359 176.117 -0.083 0.000 1.002 94 I CA -0.943 60.309 61.300 -0.079 0.000 1.135 94 I CB 1.477 39.411 38.000 -0.110 0.000 1.288 94 I HN -0.003 nan 8.210 nan 0.000 0.448 95 L N 8.661 129.849 121.223 -0.057 0.000 2.276 95 L HA 0.533 4.907 4.340 0.056 0.000 0.286 95 L C -0.595 176.248 176.870 -0.046 0.000 1.061 95 L CA 0.139 54.944 54.840 -0.058 0.000 0.807 95 L CB 0.669 42.700 42.059 -0.047 0.000 1.177 95 L HN 0.389 nan 8.230 nan 0.000 0.429 96 I N 6.752 127.282 120.570 -0.067 0.000 2.355 96 I HA 0.304 4.508 4.170 0.056 0.000 0.288 96 I C -0.764 175.319 176.117 -0.058 0.000 0.999 96 I CA -0.507 60.752 61.300 -0.069 0.000 1.163 96 I CB 1.218 39.125 38.000 -0.154 0.000 1.316 96 I HN 0.449 nan 8.210 nan 0.000 0.454 97 L N 7.392 128.606 121.223 -0.015 0.000 2.272 97 L HA 0.555 4.929 4.340 0.056 0.000 0.289 97 L C -0.379 176.507 176.870 0.027 0.000 1.032 97 L CA -0.528 54.313 54.840 0.001 0.000 0.810 97 L CB 1.584 43.653 42.059 0.016 0.000 1.205 97 L HN 0.495 nan 8.230 nan 0.000 0.422 98 I N 2.893 123.477 120.570 0.024 0.000 2.354 98 I HA 0.292 4.496 4.170 0.056 0.000 0.286 98 I C -0.062 176.095 176.117 0.067 0.000 1.007 98 I CA -0.026 61.302 61.300 0.047 0.000 1.167 98 I CB 1.615 39.628 38.000 0.023 0.000 1.320 98 I HN 0.512 nan 8.210 nan 0.000 0.458 99 S N 5.969 121.721 115.700 0.086 0.000 2.720 99 S HA 0.239 4.742 4.470 0.056 0.000 0.278 99 S C 0.542 175.200 174.600 0.096 0.000 1.172 99 S CA -0.777 57.471 58.200 0.080 0.000 1.019 99 S CB 1.462 64.702 63.200 0.066 0.000 1.049 99 S HN 0.756 nan 8.310 nan 0.000 0.483 100 K N 3.638 124.091 120.400 0.088 0.000 2.001 100 K HA -0.086 4.267 4.320 0.056 0.000 0.214 100 K C 1.812 178.467 176.600 0.092 0.000 1.050 100 K CA 2.145 58.489 56.287 0.095 0.000 0.934 100 K CB -0.844 31.704 32.500 0.080 0.000 0.718 100 K HN 0.757 nan 8.250 nan 0.000 0.443 101 G N -1.029 107.814 108.800 0.071 0.000 2.534 101 G HA2 -0.002 3.991 3.960 0.056 0.000 0.217 101 G HA3 -0.002 3.991 3.960 0.056 0.000 0.217 101 G C 0.982 175.915 174.900 0.055 0.000 1.128 101 G CA 0.751 45.887 45.100 0.059 0.000 0.784 101 G HN 0.643 nan 8.290 nan 0.000 0.542 102 G N -0.043 108.795 108.800 0.063 0.000 2.184 102 G HA2 -0.282 3.711 3.960 0.056 0.000 0.264 102 G HA3 -0.282 3.711 3.960 0.056 0.000 0.264 102 G C 0.787 175.705 174.900 0.030 0.000 0.975 102 G CA 0.528 45.662 45.100 0.056 0.000 0.642 102 G HN 0.497 nan 8.290 nan 0.000 0.536 103 N N 0.269 118.984 118.700 0.025 0.000 2.238 103 N HA 0.126 4.900 4.740 0.056 0.000 0.235 103 N C 0.193 175.713 175.510 0.016 0.000 1.209 103 N CA 0.312 53.371 53.050 0.014 0.000 0.879 103 N CB 0.627 39.119 38.487 0.008 0.000 1.136 103 N HN 0.271 nan 8.380 nan 0.000 0.517 104 T N 0.304 114.872 114.554 0.023 0.000 2.758 104 T HA 0.053 4.437 4.350 0.056 0.000 0.281 104 T C 1.666 176.374 174.700 0.014 0.000 0.963 104 T CA 0.178 62.291 62.100 0.023 0.000 1.201 104 T CB 0.911 69.798 68.868 0.031 0.000 0.906 104 T HN 0.283 nan 8.240 nan 0.000 0.528 105 G N 3.413 112.219 108.800 0.011 0.000 2.503 105 G HA2 -0.267 3.727 3.960 0.056 0.000 0.221 105 G HA3 -0.267 3.727 3.960 0.056 0.000 0.221 105 G C 1.370 176.271 174.900 0.001 0.000 1.131 105 G CA 0.733 45.836 45.100 0.005 0.000 0.756 105 G HN 0.670 nan 8.290 nan 0.000 0.572 106 E N 0.056 120.260 120.200 0.007 0.000 2.160 106 E HA -0.038 4.346 4.350 0.056 0.000 0.195 106 E C 2.536 179.130 176.600 -0.009 0.000 0.991 106 E CA 0.665 57.067 56.400 0.003 0.000 0.810 106 E CB -0.183 29.527 29.700 0.016 0.000 0.742 106 E HN 0.481 nan 8.360 nan 0.000 0.466 107 L N -0.304 120.917 121.223 -0.004 0.000 2.202 107 L HA 0.029 4.403 4.340 0.056 0.000 0.205 107 L C 2.159 179.021 176.870 -0.014 0.000 1.083 107 L CA 0.397 55.230 54.840 -0.012 0.000 0.790 107 L CB -0.328 41.732 42.059 0.002 0.000 0.942 107 L HN 0.146 nan 8.230 nan 0.000 0.452 108 L N 0.148 121.366 121.223 -0.008 0.000 2.083 108 L HA -0.196 4.178 4.340 0.056 0.000 0.209 108 L C 2.087 178.946 176.870 -0.019 0.000 1.083 108 L CA 0.955 55.789 54.840 -0.010 0.000 0.752 108 L CB -0.733 41.322 42.059 -0.007 0.000 0.899 108 L HN 0.375 nan 8.230 nan 0.000 0.433 109 N N 0.386 119.072 118.700 -0.023 0.000 2.430 109 N HA -0.123 4.651 4.740 0.056 0.000 0.186 109 N C 1.725 177.209 175.510 -0.043 0.000 1.032 109 N CA 1.050 54.080 53.050 -0.034 0.000 0.893 109 N CB -0.153 38.310 38.487 -0.040 0.000 0.957 109 N HN 0.413 nan 8.380 nan 0.000 0.442 110 L N -0.375 120.824 121.223 -0.041 0.000 2.446 110 L HA 0.168 4.542 4.340 0.056 0.000 0.219 110 L C 1.830 178.678 176.870 -0.037 0.000 1.116 110 L CA 0.173 54.985 54.840 -0.047 0.000 0.844 110 L CB -0.081 41.946 42.059 -0.054 0.000 0.970 110 L HN 0.036 nan 8.230 nan 0.000 0.457 111 I N 0.656 121.209 120.570 -0.028 0.000 2.252 111 I HA -0.137 4.067 4.170 0.056 0.000 0.245 111 I C -0.241 175.863 176.117 -0.021 0.000 1.102 111 I CA 1.143 62.430 61.300 -0.020 0.000 1.385 111 I CB -1.303 36.689 38.000 -0.013 0.000 1.064 111 I HN 0.178 nan 8.210 nan 0.000 0.414 112 P HA -0.196 nan 4.420 nan 0.000 0.216 112 P C 1.507 178.792 177.300 -0.025 0.000 1.153 112 P CA 1.872 64.958 63.100 -0.023 0.000 0.858 112 P CB -0.024 31.661 31.700 -0.025 0.000 0.789 113 A N -1.052 121.749 122.820 -0.031 0.000 1.902 113 A HA -0.249 4.105 4.320 0.056 0.000 0.217 113 A C 2.489 180.056 177.584 -0.029 0.000 1.181 113 A CA 1.789 53.806 52.037 -0.032 0.000 0.623 113 A CB -1.836 17.140 19.000 -0.040 0.000 0.818 113 A HN 0.305 nan 8.150 nan 0.000 0.443 114 C N -0.224 119.059 119.300 -0.029 0.000 2.413 114 C HA -0.125 4.368 4.460 0.056 0.000 0.276 114 C C 2.708 177.687 174.990 -0.018 0.000 1.236 114 C CA 1.690 60.693 59.018 -0.025 0.000 1.735 114 C CB -0.939 26.788 27.740 -0.023 0.000 2.031 114 C HN 0.519 nan 8.230 nan 0.000 0.474 115 K N 0.069 120.460 120.400 -0.015 0.000 2.057 115 K HA -0.072 4.282 4.320 0.056 0.000 0.206 115 K C 2.004 178.596 176.600 -0.012 0.000 1.050 115 K CA 1.940 58.220 56.287 -0.011 0.000 0.935 115 K CB -1.300 31.194 32.500 -0.010 0.000 0.715 115 K HN 0.547 nan 8.250 nan 0.000 0.439 116 T N 1.739 116.283 114.554 -0.015 0.000 2.746 116 T HA -0.099 4.285 4.350 0.056 0.000 0.267 116 T C 1.821 176.512 174.700 -0.015 0.000 1.039 116 T CA 1.412 63.503 62.100 -0.015 0.000 1.142 116 T CB -0.018 68.840 68.868 -0.017 0.000 0.866 116 T HN 0.267 nan 8.240 nan 0.000 0.444 117 K N 0.108 120.497 120.400 -0.017 0.000 2.296 117 K HA 0.189 4.542 4.320 0.056 0.000 0.200 117 K C 1.549 178.139 176.600 -0.015 0.000 1.048 117 K CA 0.565 56.842 56.287 -0.018 0.000 0.966 117 K CB 0.071 32.557 32.500 -0.023 0.000 0.754 117 K HN 0.403 nan 8.250 nan 0.000 0.466 118 G N 1.280 110.072 108.800 -0.013 0.000 2.136 118 G HA2 -0.250 3.744 3.960 0.056 0.000 0.242 118 G HA3 -0.250 3.744 3.960 0.056 0.000 0.242 118 G C 0.002 174.896 174.900 -0.011 0.000 0.989 118 G CA 0.208 45.302 45.100 -0.010 0.000 0.682 118 G HN 0.264 nan 8.290 nan 0.000 0.522 119 S N -0.056 115.635 115.700 -0.015 0.000 2.608 119 S HA 0.528 5.032 4.470 0.056 0.000 0.261 119 S C 0.756 175.349 174.600 -0.012 0.000 1.314 119 S CA 0.361 58.550 58.200 -0.019 0.000 0.992 119 S CB 0.987 64.170 63.200 -0.027 0.000 0.935 119 S HN 0.416 nan 8.310 nan 0.000 0.564 120 T N 2.409 116.955 114.554 -0.013 0.000 2.780 120 T HA 0.322 4.706 4.350 0.056 0.000 0.294 120 T C -0.417 174.285 174.700 0.003 0.000 0.949 120 T CA -0.330 61.770 62.100 -0.001 0.000 1.074 120 T CB 0.213 69.080 68.868 -0.002 0.000 0.910 120 T HN 0.306 nan 8.240 nan 0.000 0.501 121 L N 5.827 127.062 121.223 0.021 0.000 2.272 121 L HA 0.578 4.952 4.340 0.056 0.000 0.289 121 L C -0.847 176.064 176.870 0.068 0.000 1.032 121 L CA -0.416 54.443 54.840 0.031 0.000 0.810 121 L CB 0.409 42.487 42.059 0.031 0.000 1.205 121 L HN 0.598 nan 8.230 nan 0.000 0.422 122 I N 4.932 125.547 120.570 0.075 0.000 2.362 122 I HA 0.426 4.630 4.170 0.056 0.000 0.289 122 I C 0.514 176.720 176.117 0.148 0.000 0.994 122 I CA -0.520 60.863 61.300 0.137 0.000 1.158 122 I CB 1.641 39.724 38.000 0.139 0.000 1.315 122 I HN 0.772 nan 8.210 nan 0.000 0.451 123 G N 6.104 115.039 108.800 0.226 0.000 2.377 123 G HA2 0.502 4.496 3.960 0.056 0.000 0.316 123 G HA3 0.502 4.496 3.960 0.056 0.000 0.316 123 G C -0.593 174.507 174.900 0.334 0.000 1.115 123 G CA -0.268 44.977 45.100 0.240 0.000 0.952 123 G HN 0.358 nan 8.290 nan 0.000 0.441 124 V N 2.741 122.806 119.914 0.251 0.000 2.304 124 V HA 0.645 4.799 4.120 0.056 0.000 0.269 124 V C 0.450 176.700 176.094 0.261 0.000 1.036 124 V CA -0.253 62.218 62.300 0.285 0.000 0.840 124 V CB 0.480 32.423 31.823 0.200 0.000 1.036 124 V HN 0.812 nan 8.190 nan 0.000 0.466 125 T N 2.132 116.881 114.554 0.326 0.000 2.802 125 T HA 0.295 4.678 4.350 0.056 0.000 0.311 125 T C 0.746 175.629 174.700 0.305 0.000 1.405 125 T CA 0.026 62.296 62.100 0.282 0.000 1.016 125 T CB 2.148 71.170 68.868 0.257 0.000 1.352 125 T HN 0.810 nan 8.240 nan 0.000 0.498 126 E N 1.596 121.926 120.200 0.218 0.000 2.299 126 E HA 0.020 4.404 4.350 0.056 0.000 0.193 126 E C 0.386 177.117 176.600 0.218 0.000 0.998 126 E CA 0.153 56.668 56.400 0.192 0.000 0.851 126 E CB 0.063 29.839 29.700 0.126 0.000 0.795 126 E HN 0.320 nan 8.360 nan 0.000 0.492 127 N N 2.227 121.038 118.700 0.185 0.000 2.500 127 N HA 0.096 4.870 4.740 0.056 0.000 0.236 127 N C -1.787 173.716 175.510 -0.012 0.000 1.022 127 N CA -2.561 50.546 53.050 0.094 0.000 0.935 127 N CB 1.518 40.034 38.487 0.049 0.000 1.147 127 N HN -0.065 nan 8.380 nan 0.000 0.512 128 P HA 0.002 nan 4.420 nan 0.000 0.226 128 P C -0.314 176.791 177.300 -0.324 0.000 1.153 128 P CA 0.915 63.799 63.100 -0.360 0.000 0.777 128 P CB 0.534 32.208 31.700 -0.044 0.000 0.794 129 D N -0.444 119.862 120.400 -0.157 0.000 2.340 129 D HA 0.026 4.700 4.640 0.056 0.000 0.217 129 D C 0.908 177.150 176.300 -0.098 0.000 1.081 129 D CA 0.287 54.219 54.000 -0.113 0.000 0.842 129 D CB 0.193 40.959 40.800 -0.058 0.000 0.934 129 D HN 0.254 nan 8.370 nan 0.000 0.511 130 S N -0.561 115.072 115.700 -0.113 0.000 2.614 130 S HA 0.166 4.670 4.470 0.056 0.000 0.265 130 S C 1.650 176.202 174.600 -0.081 0.000 1.303 130 S CA -0.729 57.428 58.200 -0.071 0.000 1.000 130 S CB 1.937 65.114 63.200 -0.037 0.000 0.935 130 S HN -0.134 nan 8.310 nan 0.000 0.551 131 V N 1.787 121.674 119.914 -0.044 0.000 2.295 131 V HA -0.171 3.983 4.120 0.056 0.000 0.246 131 V C 2.305 178.380 176.094 -0.032 0.000 1.049 131 V CA 1.942 64.220 62.300 -0.036 0.000 1.024 131 V CB -1.004 30.808 31.823 -0.019 0.000 0.648 131 V HN 0.852 nan 8.190 nan 0.000 0.447 132 I N 0.324 120.887 120.570 -0.012 0.000 2.163 132 I HA -0.273 3.931 4.170 0.056 0.000 0.243 132 I C 2.651 178.778 176.117 0.016 0.000 1.085 132 I CA 1.608 62.920 61.300 0.021 0.000 1.347 132 I CB -0.566 37.468 38.000 0.055 0.000 1.044 132 I HN 0.312 nan 8.210 nan 0.000 0.408 133 A N 0.629 123.404 122.820 -0.077 0.000 1.902 133 A HA -0.204 4.149 4.320 0.056 0.000 0.217 133 A C 2.310 179.740 177.584 -0.256 0.000 1.181 133 A CA 1.561 53.413 52.037 -0.309 0.000 0.623 133 A CB -0.370 18.093 19.000 -0.896 0.000 0.818 133 A HN 0.328 nan 8.150 nan 0.000 0.443 134 K N -0.629 119.663 120.400 -0.180 0.000 2.116 134 K HA -0.039 4.315 4.320 0.056 0.000 0.203 134 K C 1.607 178.180 176.600 -0.045 0.000 1.052 134 K CA 1.068 57.287 56.287 -0.113 0.000 0.952 134 K CB -0.004 32.439 32.500 -0.095 0.000 0.729 134 K HN 0.353 nan 8.250 nan 0.000 0.446 135 E N 0.602 120.787 120.200 -0.025 0.000 2.371 135 E HA 0.031 4.415 4.350 0.056 0.000 0.194 135 E C 0.436 177.050 176.600 0.024 0.000 1.012 135 E CA 0.101 56.500 56.400 -0.001 0.000 0.860 135 E CB 0.108 29.807 29.700 -0.002 0.000 0.811 135 E HN 0.195 nan 8.360 nan 0.000 0.502 136 A N 1.703 124.553 122.820 0.049 0.000 2.445 136 A HA 0.024 4.378 4.320 0.056 0.000 0.242 136 A C 0.772 178.409 177.584 0.089 0.000 1.075 136 A CA -0.178 51.913 52.037 0.090 0.000 0.777 136 A CB 0.391 19.490 19.000 0.166 0.000 1.013 136 A HN -0.094 nan 8.150 nan 0.000 0.493 137 D N 0.521 120.970 120.400 0.082 0.000 2.194 137 D HA 0.030 4.704 4.640 0.056 0.000 0.204 137 D C 0.135 176.496 176.300 0.102 0.000 0.964 137 D CA 1.512 55.556 54.000 0.074 0.000 0.846 137 D CB 0.105 40.937 40.800 0.053 0.000 0.962 137 D HN 0.526 nan 8.370 nan 0.000 0.490 138 I N 1.265 121.918 120.570 0.138 0.000 2.448 138 I HA 0.119 4.323 4.170 0.056 0.000 0.281 138 I C -0.766 175.512 176.117 0.268 0.000 1.027 138 I CA -1.002 60.403 61.300 0.175 0.000 1.111 138 I CB 1.692 39.794 38.000 0.169 0.000 1.236 138 I HN -0.247 nan 8.210 nan 0.000 0.452 139 F N 8.000 128.014 119.950 0.106 0.000 2.472 139 F HA 0.323 4.884 4.527 0.057 0.000 0.364 139 F C -0.958 174.936 175.800 0.157 0.000 1.090 139 F CA -0.830 57.242 58.000 0.120 0.000 1.188 139 F CB 0.468 39.509 39.000 0.068 0.000 1.105 139 F HN 0.281 nan 8.300 nan 0.000 0.536 140 F N 9.907 129.739 119.950 -0.198 0.000 2.310 140 F HA 0.494 5.055 4.527 0.058 0.000 0.365 140 F C -2.410 173.134 175.800 -0.428 0.000 1.080 140 F CA -3.206 54.627 58.000 -0.278 0.000 1.187 140 F CB 0.229 39.227 39.000 -0.004 0.000 1.465 140 F HN 0.325 nan 8.300 nan 0.000 0.496 141 P HA 0.166 nan 4.420 nan 0.000 0.271 141 P C -1.067 176.142 177.300 -0.152 0.000 1.216 141 P CA 0.140 62.938 63.100 -0.503 0.000 0.771 141 P CB 2.171 33.505 31.700 -0.610 0.000 0.864 142 V N 2.337 122.278 119.914 0.045 0.000 2.817 142 V HA 0.644 4.797 4.120 0.056 0.000 0.303 142 V C -1.096 175.055 176.094 0.096 0.000 1.151 142 V CA -0.142 62.212 62.300 0.091 0.000 0.929 142 V CB 2.062 34.011 31.823 0.210 0.000 1.030 142 V HN 0.918 nan 8.190 nan 0.000 0.427 143 S N 5.010 120.751 115.700 0.068 0.000 2.588 143 S HA 0.911 5.415 4.470 0.056 0.000 0.269 143 S C -1.014 173.619 174.600 0.055 0.000 1.157 143 S CA -0.180 58.062 58.200 0.069 0.000 0.824 143 S CB 1.568 64.809 63.200 0.067 0.000 1.126 143 S HN 2.143 nan 8.310 nan 0.000 0.464 144 V N -0.554 119.393 119.914 0.055 0.000 2.789 144 V HA 0.831 4.984 4.120 0.056 0.000 0.311 144 V C 0.648 176.768 176.094 0.044 0.000 1.073 144 V CA -0.040 62.289 62.300 0.047 0.000 0.921 144 V CB 1.373 33.227 31.823 0.052 0.000 1.009 144 V HN 1.397 nan 8.190 nan 0.000 0.426 145 S N 1.097 116.819 115.700 0.037 0.000 2.503 145 S HA 0.415 4.919 4.470 0.056 0.000 0.217 145 S C 0.729 175.349 174.600 0.034 0.000 0.999 145 S CA 0.579 58.799 58.200 0.034 0.000 0.914 145 S CB -0.219 62.997 63.200 0.028 0.000 0.782 145 S HN 1.731 nan 8.310 nan 0.000 0.520 146 K N 1.404 121.826 120.400 0.035 0.000 2.565 146 K HA 0.627 4.980 4.320 0.056 0.000 0.249 146 K C -1.261 175.362 176.600 0.038 0.000 0.958 146 K CA -0.728 55.579 56.287 0.034 0.000 0.806 146 K CB 0.958 33.476 32.500 0.030 0.000 1.194 146 K HN 0.186 nan 8.250 nan 0.000 0.434 147 E N 3.740 123.962 120.200 0.037 0.000 2.156 147 E HA 0.305 4.689 4.350 0.056 0.000 0.279 147 E C -1.825 174.790 176.600 0.025 0.000 0.965 147 E CA -2.055 54.368 56.400 0.038 0.000 0.789 147 E CB 2.117 31.844 29.700 0.045 0.000 1.098 147 E HN 0.455 nan 8.360 nan 0.000 0.397 148 P HA -0.099 nan 4.420 nan 0.000 0.229 148 P C -0.040 177.242 177.300 -0.031 0.000 1.160 148 P CA 0.490 63.589 63.100 -0.002 0.000 0.777 148 P CB 0.071 31.774 31.700 0.004 0.000 0.814 149 D N 0.140 120.523 120.400 -0.029 0.000 2.372 149 D HA 0.067 4.740 4.640 0.056 0.000 0.243 149 D C -1.321 174.918 176.300 -0.101 0.000 1.121 149 D CA -1.775 52.179 54.000 -0.078 0.000 0.898 149 D CB 0.105 40.871 40.800 -0.056 0.000 1.202 149 D HN -0.075 nan 8.370 nan 0.000 0.428 150 P HA -0.154 nan 4.420 nan 0.000 0.219 150 P C 0.543 177.794 177.300 -0.081 0.000 1.146 150 P CA 0.990 63.956 63.100 -0.222 0.000 0.808 150 P CB -0.053 31.411 31.700 -0.394 0.000 0.779 151 F N -1.297 118.654 119.950 0.001 0.000 2.754 151 F HA 0.199 4.760 4.527 0.056 0.000 0.297 151 F C 1.194 176.999 175.800 0.008 0.000 1.122 151 F CA -0.757 57.245 58.000 0.004 0.000 1.400 151 F CB -1.741 37.262 39.000 0.004 0.000 1.117 151 F HN -0.043 nan 8.300 nan 0.000 0.587 155 A N 0.923 123.778 122.820 0.058 0.000 2.869 155 A HA -0.265 4.089 4.320 0.056 0.000 0.280 155 A C 1.427 179.042 177.584 0.052 0.000 1.458 155 A CA 1.430 53.500 52.037 0.056 0.000 0.776 155 A CB -2.354 16.680 19.000 0.057 0.000 1.028 155 A HN 0.632 nan 8.150 nan 0.000 0.547 156 T N -2.735 111.849 114.554 0.049 0.000 2.701 156 T HA 0.155 4.539 4.350 0.056 0.000 0.263 156 T C 2.040 176.774 174.700 0.057 0.000 1.040 156 T CA 1.702 63.832 62.100 0.050 0.000 1.147 156 T CB -0.752 68.146 68.868 0.049 0.000 0.865 156 T HN 1.732 nan 8.240 nan 0.000 0.426 157 A N 1.484 124.339 122.820 0.058 0.000 1.908 157 A HA -0.050 4.304 4.320 0.056 0.000 0.218 157 A C 2.723 180.344 177.584 0.061 0.000 1.181 157 A CA 2.300 54.373 52.037 0.060 0.000 0.627 157 A CB -1.378 17.657 19.000 0.057 0.000 0.818 157 A HN 0.562 nan 8.150 nan 0.000 0.445 158 S N -0.784 114.953 115.700 0.062 0.000 2.359 158 S HA -0.084 4.420 4.470 0.056 0.000 0.224 158 S C 1.328 175.972 174.600 0.073 0.000 1.035 158 S CA 1.638 59.879 58.200 0.069 0.000 1.018 158 S CB -0.726 62.515 63.200 0.070 0.000 0.876 158 S HN 0.614 nan 8.310 nan 0.000 0.448 162 V N 1.582 121.574 119.914 0.129 0.000 2.295 162 V HA -0.239 3.914 4.120 0.056 0.000 0.246 162 V C 2.398 178.611 176.094 0.199 0.000 1.049 162 V CA 2.392 64.804 62.300 0.186 0.000 1.024 162 V CB -0.790 31.126 31.823 0.155 0.000 0.648 162 V HN 0.593 nan 8.190 nan 0.000 0.447 163 I N 0.484 121.123 120.570 0.116 0.000 2.142 163 I HA -0.256 3.948 4.170 0.056 0.000 0.240 163 I C 2.723 178.894 176.117 0.089 0.000 1.078 163 I CA 1.609 62.960 61.300 0.085 0.000 1.343 163 I CB -0.671 37.352 38.000 0.038 0.000 1.046 163 I HN 0.293 nan 8.210 nan 0.000 0.405 164 A N 0.203 123.064 122.820 0.069 0.000 1.908 164 A HA -0.230 4.124 4.320 0.056 0.000 0.218 164 A C 2.481 180.093 177.584 0.047 0.000 1.181 164 A CA 2.341 54.406 52.037 0.047 0.000 0.627 164 A CB -0.810 18.212 19.000 0.036 0.000 0.818 164 A HN 0.417 nan 8.150 nan 0.000 0.445 165 S N -0.797 114.948 115.700 0.075 0.000 2.353 165 S HA -0.156 4.348 4.470 0.056 0.000 0.222 165 S C 1.578 176.112 174.600 -0.110 0.000 1.035 165 S CA 1.764 59.986 58.200 0.037 0.000 1.025 165 S CB -0.545 62.746 63.200 0.152 0.000 0.902 165 S HN 0.575 nan 8.310 nan 0.000 0.440 166 F N 1.731 121.661 119.950 -0.035 0.000 2.367 166 F HA 0.009 4.568 4.527 0.053 0.000 0.298 166 F C 2.170 177.879 175.800 -0.151 0.000 1.094 166 F CA 0.515 58.435 58.000 -0.133 0.000 1.409 166 F CB -0.378 38.475 39.000 -0.245 0.000 1.064 166 F HN 0.082 nan 8.300 nan 0.000 0.528 167 D N 0.392 120.807 120.400 0.025 0.000 2.123 167 D HA -0.190 4.484 4.640 0.056 0.000 0.196 167 D C 2.366 178.657 176.300 -0.016 0.000 0.992 167 D CA 1.505 55.496 54.000 -0.016 0.000 0.833 167 D CB -0.510 40.289 40.800 -0.000 0.000 0.954 167 D HN 0.250 nan 8.370 nan 0.000 0.455 168 A N 0.549 123.362 122.820 -0.012 0.000 1.873 168 A HA -0.125 4.229 4.320 0.056 0.000 0.215 168 A C 2.573 180.152 177.584 -0.008 0.000 1.186 168 A CA 1.225 53.256 52.037 -0.010 0.000 0.616 168 A CB -0.788 18.203 19.000 -0.014 0.000 0.823 168 A HN 0.136 nan 8.150 nan 0.000 0.442 169 V N 0.302 120.202 119.914 -0.024 0.000 2.287 169 V HA -0.314 3.840 4.120 0.056 0.000 0.248 169 V C 2.441 178.562 176.094 0.046 0.000 1.053 169 V CA 2.263 64.568 62.300 0.008 0.000 1.027 169 V CB -0.708 31.114 31.823 -0.003 0.000 0.646 169 V HN 0.578 nan 8.190 nan 0.000 0.447 170 I N -0.628 119.949 120.570 0.011 0.000 2.202 170 I HA -0.196 4.007 4.170 0.056 0.000 0.242 170 I C 2.372 178.498 176.117 0.015 0.000 1.091 170 I CA 1.197 62.493 61.300 -0.006 0.000 1.368 170 I CB -0.387 37.519 38.000 -0.156 0.000 1.058 170 I HN 0.137 nan 8.210 nan 0.000 0.410 171 V N 0.097 120.018 119.914 0.012 0.000 2.343 171 V HA -0.363 3.790 4.120 0.056 0.000 0.247 171 V C 2.615 178.740 176.094 0.053 0.000 1.051 171 V CA 1.990 64.309 62.300 0.030 0.000 1.036 171 V CB -0.608 31.227 31.823 0.020 0.000 0.654 171 V HN 0.659 nan 8.190 nan 0.000 0.451 172 C N -0.472 118.858 119.300 0.051 0.000 2.413 172 C HA -0.048 4.446 4.460 0.056 0.000 0.276 172 C C 1.741 176.801 174.990 0.118 0.000 1.248 172 C CA 0.099 59.162 59.018 0.075 0.000 1.742 172 C CB -1.143 26.630 27.740 0.055 0.000 2.017 172 C HN 0.420 nan 8.230 nan 0.000 0.481 179 Y N 2.942 123.285 120.300 0.072 0.000 2.511 179 Y HA 0.220 4.800 4.550 0.049 0.000 0.332 179 Y C 0.744 176.685 175.900 0.068 0.000 1.177 179 Y CA 0.101 58.250 58.100 0.083 0.000 1.422 179 Y CB 0.446 38.970 38.460 0.107 0.000 1.271 179 Y HN 0.191 nan 8.280 nan 0.000 0.550 180 T N 2.057 116.336 114.554 -0.459 0.000 2.950 180 T HA 0.376 4.760 4.350 0.056 0.000 0.288 180 T C 0.695 175.135 174.700 -0.433 0.000 1.035 180 T CA -0.921 60.980 62.100 -0.330 0.000 1.028 180 T CB 1.726 70.490 68.868 -0.174 0.000 1.109 180 T HN 0.725 nan 8.240 nan 0.000 0.514 181 K N 0.269 120.538 120.400 -0.218 0.000 2.147 181 K HA -0.094 4.260 4.320 0.056 0.000 0.205 181 K C 1.983 178.555 176.600 -0.046 0.000 1.049 181 K CA 1.387 57.592 56.287 -0.137 0.000 0.936 181 K CB -0.081 32.354 32.500 -0.108 0.000 0.722 181 K HN 0.608 nan 8.250 nan 0.000 0.446 182 E N 1.090 121.248 120.200 -0.070 0.000 2.077 182 E HA -0.175 4.209 4.350 0.056 0.000 0.193 182 E C 1.991 178.583 176.600 -0.013 0.000 0.989 182 E CA 1.251 57.637 56.400 -0.024 0.000 0.800 182 E CB -0.025 29.658 29.700 -0.028 0.000 0.746 182 E HN 0.267 nan 8.360 nan 0.000 0.452 183 Q N -0.652 119.095 119.800 -0.090 0.000 2.050 183 Q HA -0.160 4.213 4.340 0.056 0.000 0.202 183 Q C 2.024 178.068 176.000 0.073 0.000 0.980 183 Q CA 1.341 57.118 55.803 -0.044 0.000 0.840 183 Q CB -0.289 28.367 28.738 -0.137 0.000 0.898 183 Q HN 0.275 nan 8.270 nan 0.000 0.424 184 F N 1.454 121.322 119.950 -0.137 0.000 2.091 184 F HA -0.289 4.248 4.527 0.017 0.000 0.299 184 F C 2.549 178.460 175.800 0.185 0.000 1.103 184 F CA 1.770 59.848 58.000 0.130 0.000 1.228 184 F CB -0.340 38.647 39.000 -0.023 0.000 0.984 184 F HN 0.085 nan 8.300 nan 0.000 0.477 185 S N -0.670 115.201 115.700 0.286 0.000 2.399 185 S HA -0.159 4.345 4.470 0.056 0.000 0.231 185 S C 2.013 176.675 174.600 0.103 0.000 1.022 185 S CA 1.348 59.669 58.200 0.201 0.000 0.983 185 S CB -1.223 62.059 63.200 0.138 0.000 0.803 185 S HN 0.206 nan 8.310 nan 0.000 0.480 186 V N 3.129 123.086 119.914 0.070 0.000 2.295 186 V HA -0.100 4.053 4.120 0.056 0.000 0.246 186 V C 2.398 178.488 176.094 -0.006 0.000 1.049 186 V CA 1.966 64.285 62.300 0.032 0.000 1.024 186 V CB -0.827 31.014 31.823 0.030 0.000 0.648 186 V HN 0.812 nan 8.190 nan 0.000 0.447 187 I N -3.123 117.425 120.570 -0.037 0.000 3.793 187 I HA 0.106 4.310 4.170 0.056 0.000 0.315 187 I C 0.983 176.866 176.117 -0.390 0.000 1.275 187 I CA 0.903 62.095 61.300 -0.179 0.000 1.214 187 I CB -0.296 37.592 38.000 -0.187 0.000 1.018 187 I HN 0.306 nan 8.210 nan 0.000 0.439 188 H N 2.705 121.646 119.070 -0.215 0.000 2.551 188 H HA 0.312 4.888 4.556 0.032 0.000 0.238 188 H C -1.481 173.819 175.328 -0.046 0.000 1.345 188 H CA -0.933 55.000 56.048 -0.191 0.000 1.105 188 H CB 0.326 29.851 29.762 -0.396 0.000 1.805 188 H HN 0.353 nan 8.280 nan 0.000 0.553 189 P HA 0.040 nan 4.420 nan 0.000 0.229 189 P C 0.956 178.285 177.300 0.048 0.000 1.160 189 P CA 0.903 64.029 63.100 0.043 0.000 0.777 189 P CB 0.948 32.657 31.700 0.015 0.000 0.814 190 G N -0.665 108.161 108.800 0.044 0.000 2.795 190 G HA2 -0.050 3.944 3.960 0.056 0.000 0.664 190 G HA3 -0.050 3.944 3.960 0.056 0.000 0.664 190 G C 0.743 175.658 174.900 0.025 0.000 1.381 190 G CA -0.478 44.649 45.100 0.045 0.000 0.853 190 G HN 0.319 nan 8.290 nan 0.000 0.545 191 G N -0.098 108.716 108.800 0.024 0.000 2.712 191 G HA2 0.578 4.572 3.960 0.056 0.000 0.212 191 G HA3 0.578 4.572 3.960 0.056 0.000 0.212 191 G C 1.155 176.064 174.900 0.014 0.000 1.142 191 G CA 1.821 46.930 45.100 0.015 0.000 0.789 191 G HN 1.950 nan 8.290 nan 0.000 0.535 192 A N 0.000 122.831 122.820 0.018 0.000 2.254 192 A HA 0.000 4.354 4.320 0.056 0.000 0.244 192 A CA 0.000 52.046 52.037 0.016 0.000 0.836 192 A CB 0.000 19.011 19.000 0.019 0.000 0.831 192 A HN 0.000 nan 8.150 nan 0.000 0.486