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_D DATA FIRST_RESID 0 DATA SEQUENCE GXDKQAILDN IHQTWQEEAN AISRLPEVTS EEALVKTVEK IAECTGKIVV DATA SEQUENCE AGCGTSGVAA KKLVHSFNCI ERPAVFLTPS DAVHGTLGVL QKEDILILIS DATA SEQUENCE KGGNTGELLN LIPACKTKGS TLIGVTENPD SVIAKEADIF FPVSVSKEPD DATA SEQUENCE PFNXLATAST XAVIASFDAV IVCLXTYXNY TKEQFSVIHP G 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.935 3.960 -0.042 0.000 0.244 0 G C 0.000 174.885 174.900 -0.024 0.000 0.946 0 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 3 K N -0.864 119.516 120.400 -0.035 0.000 2.044 3 K HA -0.288 4.007 4.320 -0.042 0.000 0.210 3 K C 1.718 178.285 176.600 -0.054 0.000 1.049 3 K CA 2.105 58.368 56.287 -0.040 0.000 0.927 3 K CB -0.093 32.393 32.500 -0.024 0.000 0.713 3 K HN 0.328 nan 8.250 nan 0.000 0.443 4 Q N 0.117 119.892 119.800 -0.041 0.000 2.167 4 Q HA -0.016 4.299 4.340 -0.042 0.000 0.202 4 Q C 1.683 177.641 176.000 -0.070 0.000 0.970 4 Q CA 1.675 57.452 55.803 -0.044 0.000 0.855 4 Q CB -0.225 28.502 28.738 -0.018 0.000 0.911 4 Q HN 0.436 nan 8.270 nan 0.000 0.438 5 A N 0.031 122.811 122.820 -0.066 0.000 1.902 5 A HA -0.141 4.154 4.320 -0.042 0.000 0.217 5 A C 2.071 179.584 177.584 -0.118 0.000 1.181 5 A CA 1.368 53.358 52.037 -0.079 0.000 0.623 5 A CB -0.662 18.301 19.000 -0.062 0.000 0.818 5 A HN 0.451 nan 8.150 nan 0.000 0.443 6 I N -0.374 120.123 120.570 -0.122 0.000 2.179 6 I HA -0.265 3.880 4.170 -0.042 0.000 0.242 6 I C 2.403 178.369 176.117 -0.251 0.000 1.088 6 I CA 1.224 62.430 61.300 -0.158 0.000 1.357 6 I CB -0.360 37.567 38.000 -0.121 0.000 1.051 6 I HN 0.295 nan 8.210 nan 0.000 0.409 7 L N 0.165 121.228 121.223 -0.266 0.000 2.046 7 L HA -0.230 4.085 4.340 -0.042 0.000 0.208 7 L C 2.196 178.646 176.870 -0.700 0.000 1.077 7 L CA 1.237 55.781 54.840 -0.492 0.000 0.747 7 L CB -0.749 41.123 42.059 -0.311 0.000 0.896 7 L HN 0.259 nan 8.230 nan 0.000 0.432 8 D N -0.193 120.012 120.400 -0.325 0.000 2.117 8 D HA -0.205 4.410 4.640 -0.042 0.000 0.197 8 D C 1.973 178.151 176.300 -0.203 0.000 0.987 8 D CA 1.011 54.905 54.000 -0.176 0.000 0.829 8 D CB -0.399 40.357 40.800 -0.073 0.000 0.961 8 D HN 0.245 nan 8.370 nan 0.000 0.460 9 N N 1.016 119.581 118.700 -0.226 0.000 2.069 9 N HA -0.135 4.580 4.740 -0.042 0.000 0.191 9 N C 2.015 177.343 175.510 -0.303 0.000 1.031 9 N CA 0.781 53.702 53.050 -0.215 0.000 0.852 9 N CB -0.243 38.130 38.487 -0.189 0.000 1.018 9 N HN 0.209 nan 8.380 nan 0.000 0.423 10 I N 0.360 120.658 120.570 -0.453 0.000 2.179 10 I HA -0.277 3.868 4.170 -0.042 0.000 0.242 10 I C 2.049 177.692 176.117 -0.790 0.000 1.088 10 I CA 1.256 62.130 61.300 -0.710 0.000 1.357 10 I CB -0.522 36.992 38.000 -0.810 0.000 1.051 10 I HN 0.300 nan 8.210 nan 0.000 0.409 11 H N -0.507 118.285 119.070 -0.463 0.000 2.352 11 H HA -0.246 4.285 4.556 -0.042 0.000 0.299 11 H C 2.267 177.536 175.328 -0.098 0.000 1.097 11 H CA 1.254 57.181 56.048 -0.203 0.000 1.311 11 H CB -0.016 29.720 29.762 -0.043 0.000 1.377 11 H HN 0.261 nan 8.280 nan 0.000 0.504 12 Q N 0.603 120.396 119.800 -0.011 0.000 2.084 12 Q HA -0.125 4.190 4.340 -0.042 0.000 0.202 12 Q C 2.211 178.200 176.000 -0.019 0.000 0.978 12 Q CA 2.068 57.867 55.803 -0.006 0.000 0.844 12 Q CB -0.263 28.452 28.738 -0.038 0.000 0.898 12 Q HN 0.315 nan 8.270 nan 0.000 0.426 13 T N -0.175 114.310 114.554 -0.115 0.000 2.720 13 T HA -0.164 4.161 4.350 -0.042 0.000 0.268 13 T C 0.995 175.744 174.700 0.082 0.000 1.037 13 T CA 1.401 63.454 62.100 -0.079 0.000 1.144 13 T CB -0.366 68.393 68.868 -0.182 0.000 0.864 13 T HN 0.418 nan 8.240 nan 0.000 0.444 14 W N 1.835 123.159 121.300 0.039 0.000 2.381 14 W HA -0.000 4.634 4.660 -0.042 0.000 0.301 14 W C 2.376 178.911 176.519 0.026 0.000 1.205 14 W CA 0.248 57.614 57.345 0.036 0.000 1.285 14 W CB -1.271 28.220 29.460 0.052 0.000 1.133 14 W HN 0.442 nan 8.180 nan 0.000 0.521 15 Q N 0.092 120.042 119.800 0.250 0.000 2.096 15 Q HA -0.195 4.120 4.340 -0.042 0.000 0.204 15 Q C 2.044 178.105 176.000 0.101 0.000 0.982 15 Q CA 1.712 57.600 55.803 0.141 0.000 0.850 15 Q CB -0.268 28.531 28.738 0.102 0.000 0.901 15 Q HN 0.170 nan 8.270 nan 0.000 0.422 16 E N 0.782 121.037 120.200 0.092 0.000 2.072 16 E HA -0.163 4.162 4.350 -0.042 0.000 0.191 16 E C 1.865 178.511 176.600 0.076 0.000 0.985 16 E CA 0.982 57.422 56.400 0.067 0.000 0.801 16 E CB -0.065 29.663 29.700 0.047 0.000 0.750 16 E HN 0.470 nan 8.360 nan 0.000 0.452 17 E N 0.942 121.206 120.200 0.107 0.000 2.051 17 E HA -0.134 4.191 4.350 -0.042 0.000 0.192 17 E C 2.099 178.746 176.600 0.078 0.000 0.991 17 E CA 0.985 57.446 56.400 0.101 0.000 0.799 17 E CB -0.129 29.656 29.700 0.141 0.000 0.748 17 E HN 0.178 nan 8.360 nan 0.000 0.449 18 A N 1.706 124.575 122.820 0.082 0.000 1.908 18 A HA -0.281 4.014 4.320 -0.042 0.000 0.218 18 A C 1.959 179.566 177.584 0.039 0.000 1.181 18 A CA 2.008 54.075 52.037 0.049 0.000 0.627 18 A CB -0.779 18.247 19.000 0.045 0.000 0.818 18 A HN 0.198 nan 8.150 nan 0.000 0.445 19 N N 0.089 118.816 118.700 0.045 0.000 2.084 19 N HA -0.100 4.615 4.740 -0.042 0.000 0.190 19 N C 1.757 177.286 175.510 0.032 0.000 1.030 19 N CA 1.990 55.061 53.050 0.034 0.000 0.849 19 N CB -0.381 38.127 38.487 0.035 0.000 1.012 19 N HN 0.370 nan 8.380 nan 0.000 0.423 20 A N 0.424 123.268 122.820 0.039 0.000 1.940 20 A HA -0.128 4.167 4.320 -0.042 0.000 0.219 20 A C 2.265 179.869 177.584 0.034 0.000 1.176 20 A CA 1.338 53.398 52.037 0.038 0.000 0.631 20 A CB -0.782 18.246 19.000 0.047 0.000 0.814 20 A HN 0.432 nan 8.150 nan 0.000 0.446 21 I N 0.304 120.893 120.570 0.032 0.000 2.233 21 I HA -0.204 3.941 4.170 -0.042 0.000 0.243 21 I C 2.875 179.001 176.117 0.015 0.000 1.093 21 I CA 1.427 62.742 61.300 0.025 0.000 1.380 21 I CB -0.411 37.602 38.000 0.022 0.000 1.067 21 I HN 0.511 nan 8.210 nan 0.000 0.413 22 S N 1.319 117.027 115.700 0.013 0.000 2.400 22 S HA -0.178 4.267 4.470 -0.042 0.000 0.232 22 S C 1.996 176.598 174.600 0.004 0.000 1.025 22 S CA 0.929 59.133 58.200 0.007 0.000 0.993 22 S CB -0.500 62.705 63.200 0.008 0.000 0.808 22 S HN 0.420 nan 8.310 nan 0.000 0.478 23 R N 0.558 121.063 120.500 0.008 0.000 2.313 23 R HA 0.314 4.629 4.340 -0.042 0.000 0.199 23 R C 1.827 178.126 176.300 -0.002 0.000 0.958 23 R CA 0.213 56.316 56.100 0.004 0.000 1.047 23 R CB -0.499 29.807 30.300 0.010 0.000 0.955 23 R HN 0.435 nan 8.270 nan 0.000 0.481 24 L N 0.992 122.215 121.223 -0.001 0.000 2.043 24 L HA -0.184 4.131 4.340 -0.042 0.000 0.212 24 L C -0.714 176.134 176.870 -0.037 0.000 1.075 24 L CA 1.741 56.575 54.840 -0.010 0.000 0.752 24 L CB -1.286 40.772 42.059 -0.002 0.000 0.891 24 L HN 0.091 nan 8.230 nan 0.000 0.432 25 P HA -0.180 nan 4.420 nan 0.000 0.217 25 P C 1.044 178.312 177.300 -0.053 0.000 1.148 25 P CA 1.284 64.355 63.100 -0.050 0.000 0.828 25 P CB 0.076 31.755 31.700 -0.035 0.000 0.783 26 E N -1.329 118.849 120.200 -0.037 0.000 2.442 26 E HA -0.039 4.286 4.350 -0.042 0.000 0.195 26 E C 1.545 178.125 176.600 -0.035 0.000 1.030 26 E CA 0.454 56.835 56.400 -0.032 0.000 0.869 26 E CB -0.390 29.300 29.700 -0.016 0.000 0.857 26 E HN 0.222 nan 8.360 nan 0.000 0.505 27 V N -2.672 117.218 119.914 -0.040 0.000 3.605 27 V HA 0.265 4.360 4.120 -0.042 0.000 0.284 27 V C 0.758 176.800 176.094 -0.086 0.000 1.386 27 V CA 0.376 62.654 62.300 -0.037 0.000 1.053 27 V CB -0.116 31.704 31.823 -0.004 0.000 0.857 27 V HN 0.116 nan 8.190 nan 0.000 0.436 28 T N -1.559 112.913 114.554 -0.137 0.000 2.950 28 T HA 0.617 4.942 4.350 -0.042 0.000 0.288 28 T C -0.086 174.447 174.700 -0.280 0.000 1.035 28 T CA -0.039 61.902 62.100 -0.266 0.000 1.028 28 T CB 1.767 70.459 68.868 -0.293 0.000 1.109 28 T HN 0.345 nan 8.240 nan 0.000 0.514 29 S N -0.206 115.249 115.700 -0.409 0.000 2.429 29 S HA 0.239 4.684 4.470 -0.042 0.000 0.302 29 S C 1.005 175.428 174.600 -0.296 0.000 1.115 29 S CA -0.637 57.368 58.200 -0.324 0.000 1.095 29 S CB 0.499 63.479 63.200 -0.366 0.000 0.987 29 S HN 0.771 nan 8.310 nan 0.000 0.474 30 E N 3.105 123.193 120.200 -0.187 0.000 2.085 30 E HA -0.196 4.129 4.350 -0.042 0.000 0.194 30 E C 1.308 177.830 176.600 -0.130 0.000 0.994 30 E CA 1.517 57.832 56.400 -0.142 0.000 0.801 30 E CB 0.012 29.659 29.700 -0.090 0.000 0.743 30 E HN 0.710 nan 8.360 nan 0.000 0.453 31 E N 0.472 120.602 120.200 -0.117 0.000 2.077 31 E HA -0.145 4.180 4.350 -0.042 0.000 0.193 31 E C 1.851 178.386 176.600 -0.107 0.000 0.989 31 E CA 1.180 57.529 56.400 -0.086 0.000 0.800 31 E CB -0.202 29.463 29.700 -0.058 0.000 0.746 31 E HN 0.284 nan 8.360 nan 0.000 0.452 32 A N 0.339 123.045 122.820 -0.190 0.000 1.902 32 A HA -0.146 4.149 4.320 -0.042 0.000 0.217 32 A C 2.180 179.639 177.584 -0.209 0.000 1.181 32 A CA 1.114 53.016 52.037 -0.225 0.000 0.623 32 A CB -0.673 18.071 19.000 -0.427 0.000 0.818 32 A HN 0.205 nan 8.150 nan 0.000 0.443 33 L N -0.627 120.416 121.223 -0.300 0.000 2.012 33 L HA -0.183 4.132 4.340 -0.042 0.000 0.210 33 L C 2.552 179.386 176.870 -0.060 0.000 1.073 33 L CA 1.295 56.030 54.840 -0.175 0.000 0.748 33 L CB -0.643 41.300 42.059 -0.194 0.000 0.891 33 L HN 0.249 nan 8.230 nan 0.000 0.431 34 V N -0.267 119.609 119.914 -0.063 0.000 2.307 34 V HA -0.274 3.821 4.120 -0.042 0.000 0.245 34 V C 2.482 178.562 176.094 -0.024 0.000 1.045 34 V CA 1.707 63.989 62.300 -0.030 0.000 1.024 34 V CB -0.529 31.286 31.823 -0.015 0.000 0.651 34 V HN 0.392 nan 8.190 nan 0.000 0.449 35 K N -0.242 120.149 120.400 -0.015 0.000 2.103 35 K HA -0.179 4.116 4.320 -0.042 0.000 0.207 35 K C 2.203 178.813 176.600 0.017 0.000 1.048 35 K CA 1.948 58.238 56.287 0.005 0.000 0.930 35 K CB -0.409 32.101 32.500 0.017 0.000 0.716 35 K HN 0.499 nan 8.250 nan 0.000 0.444 36 T N 0.887 115.473 114.554 0.053 0.000 2.737 36 T HA -0.090 4.235 4.350 -0.042 0.000 0.265 36 T C 2.040 176.753 174.700 0.021 0.000 1.038 36 T CA 1.082 63.242 62.100 0.100 0.000 1.144 36 T CB -0.166 68.845 68.868 0.238 0.000 0.866 36 T HN -0.061 nan 8.240 nan 0.000 0.434 37 V N 1.720 121.610 119.914 -0.040 0.000 2.287 37 V HA -0.213 3.882 4.120 -0.042 0.000 0.248 37 V C 2.509 178.391 176.094 -0.353 0.000 1.053 37 V CA 1.803 64.000 62.300 -0.171 0.000 1.027 37 V CB -0.632 31.072 31.823 -0.198 0.000 0.646 37 V HN 0.549 nan 8.190 nan 0.000 0.447 38 E N -0.184 119.838 120.200 -0.297 0.000 2.077 38 E HA -0.281 4.044 4.350 -0.042 0.000 0.193 38 E C 2.247 178.771 176.600 -0.127 0.000 0.989 38 E CA 1.423 57.670 56.400 -0.256 0.000 0.800 38 E CB -0.165 29.498 29.700 -0.061 0.000 0.746 38 E HN 0.372 nan 8.360 nan 0.000 0.452 39 K N 1.111 121.470 120.400 -0.068 0.000 2.057 39 K HA -0.094 4.201 4.320 -0.042 0.000 0.207 39 K C 1.819 178.386 176.600 -0.055 0.000 1.049 39 K CA 1.022 57.289 56.287 -0.034 0.000 0.931 39 K CB -0.152 32.344 32.500 -0.005 0.000 0.714 39 K HN 0.074 nan 8.250 nan 0.000 0.440 40 I N 0.083 120.608 120.570 -0.074 0.000 2.252 40 I HA -0.217 3.928 4.170 -0.042 0.000 0.245 40 I C 2.213 178.283 176.117 -0.079 0.000 1.102 40 I CA 1.102 62.343 61.300 -0.098 0.000 1.385 40 I CB -0.393 37.561 38.000 -0.077 0.000 1.064 40 I HN 0.186 nan 8.210 nan 0.000 0.414 41 A N 0.543 123.302 122.820 -0.101 0.000 1.940 41 A HA -0.232 4.063 4.320 -0.042 0.000 0.219 41 A C 2.100 179.707 177.584 0.038 0.000 1.176 41 A CA 1.811 53.830 52.037 -0.030 0.000 0.631 41 A CB -0.555 18.372 19.000 -0.121 0.000 0.814 41 A HN 0.491 nan 8.150 nan 0.000 0.446 42 E N -1.439 118.770 120.200 0.016 0.000 2.478 42 E HA 0.050 4.375 4.350 -0.042 0.000 0.194 42 E C 0.345 176.950 176.600 0.008 0.000 1.045 42 E CA -0.330 56.090 56.400 0.033 0.000 0.868 42 E CB -0.084 29.637 29.700 0.035 0.000 0.885 42 E HN 0.501 nan 8.360 nan 0.000 0.505 43 C N 2.244 121.533 119.300 -0.019 0.000 2.651 43 C HA 0.050 4.485 4.460 -0.042 0.000 0.410 43 C C 2.066 177.041 174.990 -0.024 0.000 1.372 43 C CA 0.406 59.403 59.018 -0.035 0.000 1.707 43 C CB -0.472 27.221 27.740 -0.077 0.000 2.501 43 C HN 0.466 nan 8.230 nan 0.000 0.598 44 T N 2.686 117.230 114.554 -0.017 0.000 3.086 44 T HA 0.275 4.600 4.350 -0.042 0.000 0.250 44 T C 1.045 175.734 174.700 -0.019 0.000 1.074 44 T CA 0.518 62.612 62.100 -0.010 0.000 0.988 44 T CB 0.149 69.015 68.868 -0.002 0.000 0.988 44 T HN 0.832 nan 8.240 nan 0.000 0.530 45 G N 1.794 110.575 108.800 -0.032 0.000 3.227 45 G HA2 0.612 4.547 3.960 -0.042 0.000 0.171 45 G HA3 0.612 4.547 3.960 -0.042 0.000 0.171 45 G C -0.555 174.313 174.900 -0.054 0.000 1.463 45 G CA -0.843 44.234 45.100 -0.038 0.000 1.016 45 G HN 0.686 nan 8.290 nan 0.000 0.594 46 K N -1.289 119.069 120.400 -0.069 0.000 2.480 46 K HA 0.664 4.959 4.320 -0.042 0.000 0.258 46 K C -1.365 175.157 176.600 -0.129 0.000 0.990 46 K CA -0.883 55.349 56.287 -0.092 0.000 0.857 46 K CB 2.150 34.611 32.500 -0.065 0.000 1.384 46 K HN 0.281 nan 8.250 nan 0.000 0.446 47 I N 1.835 122.295 120.570 -0.182 0.000 2.331 47 I HA 0.231 4.376 4.170 -0.042 0.000 0.292 47 I C -0.759 175.276 176.117 -0.138 0.000 0.998 47 I CA -1.223 59.938 61.300 -0.232 0.000 1.267 47 I CB 1.782 39.497 38.000 -0.475 0.000 1.386 47 I HN 0.266 nan 8.210 nan 0.000 0.476 48 V N 7.456 127.301 119.914 -0.116 0.000 2.357 48 V HA 0.380 4.475 4.120 -0.042 0.000 0.284 48 V C -0.110 175.928 176.094 -0.094 0.000 1.018 48 V CA -0.599 61.646 62.300 -0.091 0.000 0.841 48 V CB 1.819 33.587 31.823 -0.093 0.000 0.991 48 V HN 0.411 nan 8.190 nan 0.000 0.437 49 V N 3.917 123.789 119.914 -0.069 0.000 2.495 49 V HA 0.905 5.000 4.120 -0.042 0.000 0.298 49 V C 0.192 176.213 176.094 -0.123 0.000 1.031 49 V CA -0.493 61.779 62.300 -0.047 0.000 0.871 49 V CB 1.666 33.514 31.823 0.042 0.000 0.988 49 V HN 0.967 nan 8.190 nan 0.000 0.432 50 A N 3.083 125.824 122.820 -0.131 0.000 2.401 50 A HA 1.048 5.343 4.320 -0.042 0.000 0.310 50 A C -0.053 177.533 177.584 0.003 0.000 1.075 50 A CA -0.106 51.802 52.037 -0.214 0.000 0.746 50 A CB 2.076 20.937 19.000 -0.231 0.000 1.277 50 A HN 1.432 nan 8.150 nan 0.000 0.425 51 G N -0.659 108.212 108.800 0.120 0.000 2.601 51 G HA2 0.511 4.446 3.960 -0.042 0.000 0.291 51 G HA3 0.511 4.446 3.960 -0.042 0.000 0.291 51 G C -1.246 173.766 174.900 0.186 0.000 1.456 51 G CA -0.384 44.803 45.100 0.146 0.000 0.804 51 G HN 1.023 nan 8.290 nan 0.000 0.499 52 C N 0.577 119.946 119.300 0.115 0.000 2.376 52 C HA 0.906 5.341 4.460 -0.042 0.000 0.335 52 C C 1.616 176.653 174.990 0.078 0.000 1.229 52 C CA 0.859 59.937 59.018 0.100 0.000 1.867 52 C CB 0.326 28.106 27.740 0.066 0.000 2.319 52 C HN 1.985 nan 8.230 nan 0.000 0.515 53 G N 2.716 111.556 108.800 0.067 0.000 2.660 53 G HA2 -0.403 3.532 3.960 -0.042 0.000 0.321 53 G HA3 -0.403 3.532 3.960 -0.042 0.000 0.321 53 G C 1.240 176.157 174.900 0.028 0.000 1.246 53 G CA 1.175 46.300 45.100 0.041 0.000 1.000 53 G HN 0.834 nan 8.290 nan 0.000 0.550 54 T N 0.187 114.758 114.554 0.028 0.000 2.759 54 T HA -0.064 4.261 4.350 -0.042 0.000 0.269 54 T C 2.705 177.419 174.700 0.023 0.000 1.042 54 T CA 2.540 64.652 62.100 0.020 0.000 1.140 54 T CB -0.515 68.370 68.868 0.027 0.000 0.864 54 T HN 0.547 nan 8.240 nan 0.000 0.455 55 S N 0.245 115.969 115.700 0.041 0.000 2.399 55 S HA 0.004 4.449 4.470 -0.042 0.000 0.231 55 S C 2.212 176.849 174.600 0.063 0.000 1.022 55 S CA 1.066 59.296 58.200 0.050 0.000 0.983 55 S CB -0.738 62.499 63.200 0.061 0.000 0.803 55 S HN 0.689 nan 8.310 nan 0.000 0.480 56 G N 1.215 110.063 108.800 0.081 0.000 2.408 56 G HA2 -0.127 3.807 3.960 -0.042 0.000 0.217 56 G HA3 -0.127 3.807 3.960 -0.042 0.000 0.217 56 G C 1.400 176.232 174.900 -0.113 0.000 1.150 56 G CA 0.877 46.038 45.100 0.101 0.000 0.776 56 G HN 0.440 nan 8.290 nan 0.000 0.542 57 V N 1.497 121.356 119.914 -0.093 0.000 2.358 57 V HA -0.084 4.011 4.120 -0.042 0.000 0.246 57 V C 3.309 179.346 176.094 -0.095 0.000 1.047 57 V CA 1.826 64.050 62.300 -0.126 0.000 1.035 57 V CB -0.865 30.910 31.823 -0.080 0.000 0.658 57 V HN 0.452 nan 8.190 nan 0.000 0.452 58 A N 0.342 123.135 122.820 -0.045 0.000 1.908 58 A HA -0.199 4.096 4.320 -0.042 0.000 0.218 58 A C 2.448 179.999 177.584 -0.055 0.000 1.181 58 A CA 2.343 54.359 52.037 -0.036 0.000 0.627 58 A CB -0.880 18.115 19.000 -0.007 0.000 0.818 58 A HN 0.590 nan 8.150 nan 0.000 0.445 59 A N -0.266 122.543 122.820 -0.019 0.000 1.908 59 A HA -0.198 4.097 4.320 -0.042 0.000 0.218 59 A C 2.097 179.699 177.584 0.030 0.000 1.181 59 A CA 1.913 53.978 52.037 0.047 0.000 0.627 59 A CB -0.451 18.721 19.000 0.287 0.000 0.818 59 A HN 0.578 nan 8.150 nan 0.000 0.445 60 K N -0.621 119.705 120.400 -0.124 0.000 2.148 60 K HA -0.099 4.196 4.320 -0.042 0.000 0.204 60 K C 2.132 178.706 176.600 -0.044 0.000 1.050 60 K CA 1.094 57.285 56.287 -0.160 0.000 0.942 60 K CB -0.057 32.242 32.500 -0.336 0.000 0.724 60 K HN 0.216 nan 8.250 nan 0.000 0.446 61 K N 1.138 121.506 120.400 -0.053 0.000 2.025 61 K HA -0.091 4.204 4.320 -0.042 0.000 0.207 61 K C 2.016 178.600 176.600 -0.028 0.000 1.049 61 K CA 1.139 57.410 56.287 -0.027 0.000 0.933 61 K CB -0.178 32.295 32.500 -0.044 0.000 0.714 61 K HN -0.009 nan 8.250 nan 0.000 0.438 62 L N 0.666 121.841 121.223 -0.081 0.000 1.989 62 L HA -0.184 4.131 4.340 -0.042 0.000 0.211 62 L C 2.535 179.420 176.870 0.026 0.000 1.071 62 L CA 1.195 55.934 54.840 -0.170 0.000 0.749 62 L CB -1.088 40.861 42.059 -0.182 0.000 0.890 62 L HN -0.103 nan 8.230 nan 0.000 0.431 63 V N -0.886 119.106 119.914 0.131 0.000 2.282 63 V HA -0.384 3.711 4.120 -0.042 0.000 0.249 63 V C 2.526 178.687 176.094 0.112 0.000 1.057 63 V CA 2.246 64.651 62.300 0.176 0.000 1.032 63 V CB -0.758 31.160 31.823 0.157 0.000 0.645 63 V HN 0.601 nan 8.190 nan 0.000 0.447 64 H N 0.304 119.380 119.070 0.012 0.000 2.270 64 H HA -0.139 4.392 4.556 -0.042 0.000 0.299 64 H C 2.444 177.763 175.328 -0.015 0.000 1.077 64 H CA 2.255 58.296 56.048 -0.012 0.000 1.294 64 H CB -0.183 29.556 29.762 -0.039 0.000 1.371 64 H HN 0.362 nan 8.280 nan 0.000 0.491 65 S N -0.329 115.350 115.700 -0.034 0.000 2.383 65 S HA -0.090 4.355 4.470 -0.042 0.000 0.227 65 S C 1.859 176.374 174.600 -0.142 0.000 1.026 65 S CA 0.991 59.133 58.200 -0.096 0.000 0.981 65 S CB -0.355 62.794 63.200 -0.086 0.000 0.818 65 S HN 0.295 nan 8.310 nan 0.000 0.472 66 F N 2.755 122.662 119.950 -0.071 0.000 2.095 66 F HA -0.086 4.416 4.527 -0.042 0.000 0.298 66 F C 2.344 178.068 175.800 -0.127 0.000 1.104 66 F CA 0.743 58.693 58.000 -0.083 0.000 1.232 66 F CB -0.868 38.097 39.000 -0.058 0.000 0.987 66 F HN 0.176 nan 8.300 nan 0.000 0.475 67 N N -0.326 118.397 118.700 0.038 0.000 2.149 67 N HA -0.189 4.526 4.740 -0.042 0.000 0.188 67 N C 1.941 177.376 175.510 -0.126 0.000 1.019 67 N CA 1.657 54.669 53.050 -0.064 0.000 0.857 67 N CB -0.919 37.499 38.487 -0.116 0.000 0.997 67 N HN 0.264 nan 8.380 nan 0.000 0.426 68 C N 0.992 120.167 119.300 -0.208 0.000 2.410 68 C HA -0.063 4.372 4.460 -0.042 0.000 0.281 68 C C 2.174 177.087 174.990 -0.128 0.000 1.318 68 C CA 0.208 59.123 59.018 -0.172 0.000 1.776 68 C CB -1.221 26.449 27.740 -0.118 0.000 1.942 68 C HN 0.501 nan 8.230 nan 0.000 0.508 69 I N -2.414 118.006 120.570 -0.250 0.000 3.856 69 I HA 0.313 4.458 4.170 -0.042 0.000 0.333 69 I C 0.157 176.031 176.117 -0.406 0.000 1.525 69 I CA 0.225 61.102 61.300 -0.704 0.000 1.173 69 I CB -0.337 37.334 38.000 -0.548 0.000 1.175 69 I HN -0.004 nan 8.210 nan 0.000 0.424 70 E N 1.526 121.675 120.200 -0.085 0.000 2.637 70 E HA -0.156 4.169 4.350 -0.042 0.000 0.265 70 E C -0.545 176.070 176.600 0.025 0.000 1.073 70 E CA 0.415 56.846 56.400 0.051 0.000 0.778 70 E CB -0.992 28.838 29.700 0.218 0.000 1.362 70 E HN 0.607 nan 8.360 nan 0.000 0.413 71 R N 0.332 120.839 120.500 0.012 0.000 2.332 71 R HA 0.294 4.609 4.340 -0.042 0.000 0.306 71 R C -2.482 173.804 176.300 -0.023 0.000 1.117 71 R CA -2.122 53.975 56.100 -0.005 0.000 1.108 71 R CB 0.751 31.067 30.300 0.026 0.000 1.126 71 R HN -0.085 nan 8.270 nan 0.000 0.548 72 P HA -0.016 nan 4.420 nan 0.000 0.261 72 P C -0.846 176.420 177.300 -0.056 0.000 1.173 72 P CA 0.427 63.507 63.100 -0.032 0.000 0.760 72 P CB 0.735 32.417 31.700 -0.030 0.000 0.783 73 A N 2.912 125.720 122.820 -0.020 0.000 2.549 73 A HA 0.710 5.005 4.320 -0.042 0.000 0.297 73 A C -1.407 176.192 177.584 0.025 0.000 1.061 73 A CA -0.690 51.341 52.037 -0.011 0.000 0.690 73 A CB 1.854 20.890 19.000 0.061 0.000 1.287 73 A HN 0.415 nan 8.150 nan 0.000 0.402 74 V N 1.856 121.787 119.914 0.027 0.000 2.925 74 V HA 0.738 4.833 4.120 -0.042 0.000 0.311 74 V C -1.633 174.521 176.094 0.099 0.000 1.104 74 V CA -0.754 61.580 62.300 0.058 0.000 0.954 74 V CB 1.891 33.724 31.823 0.017 0.000 1.022 74 V HN 1.115 nan 8.190 nan 0.000 0.427 75 F N 6.590 126.535 119.950 -0.008 0.000 2.420 75 F HA 0.635 5.137 4.527 -0.042 0.000 0.352 75 F C -0.513 175.280 175.800 -0.012 0.000 1.108 75 F CA -0.573 57.421 58.000 -0.010 0.000 1.162 75 F CB 1.449 40.446 39.000 -0.004 0.000 1.118 75 F HN 0.478 nan 8.300 nan 0.000 0.510 76 L N 6.889 127.624 121.223 -0.814 0.000 2.264 76 L HA 0.383 4.698 4.340 -0.042 0.000 0.287 76 L C -0.245 176.029 176.870 -0.993 0.000 1.039 76 L CA 0.051 54.509 54.840 -0.637 0.000 0.829 76 L CB 0.626 42.466 42.059 -0.366 0.000 1.211 76 L HN 0.634 nan 8.230 nan 0.000 0.427 77 T N 8.094 122.295 114.554 -0.588 0.000 2.769 77 T HA 0.157 4.482 4.350 -0.042 0.000 0.293 77 T C -1.739 172.873 174.700 -0.146 0.000 0.931 77 T CA -0.594 61.351 62.100 -0.258 0.000 1.139 77 T CB 0.828 69.730 68.868 0.055 0.000 0.881 77 T HN 0.490 nan 8.240 nan 0.000 0.532 78 P HA -0.111 nan 4.420 nan 0.000 0.218 78 P C 1.645 178.947 177.300 0.002 0.000 1.148 78 P CA 0.750 63.815 63.100 -0.059 0.000 0.822 78 P CB 0.036 31.718 31.700 -0.031 0.000 0.784 79 S N -1.855 113.872 115.700 0.045 0.000 2.515 79 S HA -0.081 4.364 4.470 -0.042 0.000 0.231 79 S C 1.353 176.051 174.600 0.162 0.000 0.987 79 S CA 1.006 59.267 58.200 0.102 0.000 0.936 79 S CB -0.731 62.517 63.200 0.080 0.000 0.766 79 S HN 0.101 nan 8.310 nan 0.000 0.528 80 D N 1.520 121.976 120.400 0.094 0.000 2.379 80 D HA 0.343 4.958 4.640 -0.042 0.000 0.218 80 D C 2.206 178.541 176.300 0.058 0.000 1.006 80 D CA 0.909 54.966 54.000 0.094 0.000 0.893 80 D CB -0.484 40.342 40.800 0.043 0.000 1.019 80 D HN 0.450 nan 8.370 nan 0.000 0.503 81 A N 1.343 124.157 122.820 -0.010 0.000 1.892 81 A HA -0.172 4.123 4.320 -0.042 0.000 0.218 81 A C 2.287 179.827 177.584 -0.073 0.000 1.188 81 A CA 2.193 54.196 52.037 -0.056 0.000 0.631 81 A CB -0.871 18.073 19.000 -0.093 0.000 0.822 81 A HN 0.234 nan 8.150 nan 0.000 0.447 82 V N -3.657 116.187 119.914 -0.116 0.000 3.573 82 V HA 0.035 4.130 4.120 -0.042 0.000 0.270 82 V C 1.015 176.844 176.094 -0.442 0.000 1.221 82 V CA 1.527 63.675 62.300 -0.253 0.000 1.163 82 V CB -1.469 30.180 31.823 -0.290 0.000 0.847 82 V HN 0.622 nan 8.190 nan 0.000 0.468 83 H N 0.712 119.770 119.070 -0.021 0.000 2.490 83 H HA 0.634 5.189 4.556 -0.002 0.000 0.285 83 H C 1.386 176.703 175.328 -0.017 0.000 1.127 83 H CA 0.400 56.438 56.048 -0.016 0.000 0.993 83 H CB 0.640 30.395 29.762 -0.012 0.000 1.653 83 H HN 0.501 nan 8.280 nan 0.000 0.557 84 G N -0.001 108.816 108.800 0.027 0.000 2.339 84 G HA2 -0.392 3.543 3.960 -0.042 0.000 0.209 84 G HA3 -0.392 3.543 3.960 -0.042 0.000 0.209 84 G C 1.593 176.492 174.900 -0.002 0.000 1.015 84 G CA 0.403 45.511 45.100 0.014 0.000 0.635 84 G HN 0.477 nan 8.290 nan 0.000 0.499 85 T N 0.336 114.888 114.554 -0.002 0.000 3.072 85 T HA 0.256 4.581 4.350 -0.042 0.000 0.266 85 T C 2.339 177.013 174.700 -0.043 0.000 1.127 85 T CA 1.235 63.322 62.100 -0.021 0.000 1.107 85 T CB -0.120 68.734 68.868 -0.022 0.000 0.910 85 T HN 0.386 nan 8.240 nan 0.000 0.513 86 L N 0.975 122.168 121.223 -0.049 0.000 2.349 86 L HA 0.034 4.349 4.340 -0.042 0.000 0.220 86 L C 2.878 179.722 176.870 -0.043 0.000 1.130 86 L CA 0.986 55.793 54.840 -0.055 0.000 0.791 86 L CB -0.761 41.263 42.059 -0.058 0.000 0.918 86 L HN 0.508 nan 8.230 nan 0.000 0.444 87 G N -1.003 107.777 108.800 -0.033 0.000 2.470 87 G HA2 -0.229 3.706 3.960 -0.042 0.000 0.220 87 G HA3 -0.229 3.706 3.960 -0.042 0.000 0.220 87 G C 1.619 176.503 174.900 -0.028 0.000 1.121 87 G CA 0.790 45.874 45.100 -0.026 0.000 0.766 87 G HN 0.273 nan 8.290 nan 0.000 0.553 88 V N -0.094 119.800 119.914 -0.033 0.000 2.594 88 V HA 0.099 4.194 4.120 -0.042 0.000 0.253 88 V C 1.218 177.288 176.094 -0.039 0.000 1.069 88 V CA 0.523 62.802 62.300 -0.034 0.000 1.082 88 V CB -0.223 31.576 31.823 -0.040 0.000 0.680 88 V HN 0.265 nan 8.190 nan 0.000 0.469 89 L N 1.577 122.773 121.223 -0.045 0.000 2.319 89 L HA 0.400 4.715 4.340 -0.042 0.000 0.280 89 L C -0.057 176.791 176.870 -0.037 0.000 1.099 89 L CA 0.664 55.476 54.840 -0.047 0.000 0.828 89 L CB 0.815 42.843 42.059 -0.052 0.000 1.150 89 L HN 0.267 nan 8.230 nan 0.000 0.442 90 Q N 3.054 122.833 119.800 -0.035 0.000 2.552 90 Q HA 0.235 4.550 4.340 -0.042 0.000 0.289 90 Q C 0.319 176.303 176.000 -0.027 0.000 1.097 90 Q CA -0.705 55.081 55.803 -0.028 0.000 0.812 90 Q CB 1.578 30.301 28.738 -0.025 0.000 1.460 90 Q HN 0.590 nan 8.270 nan 0.000 0.452 91 K N 0.572 120.959 120.400 -0.022 0.000 2.063 91 K HA -0.164 4.131 4.320 -0.042 0.000 0.208 91 K C 1.304 177.892 176.600 -0.020 0.000 1.048 91 K CA 1.894 58.170 56.287 -0.019 0.000 0.928 91 K CB 0.310 32.801 32.500 -0.014 0.000 0.713 91 K HN 0.381 nan 8.250 nan 0.000 0.442 92 E N 0.861 121.048 120.200 -0.021 0.000 2.511 92 E HA -0.028 4.296 4.350 -0.042 0.000 0.196 92 E C -0.424 176.155 176.600 -0.034 0.000 1.066 92 E CA 0.362 56.748 56.400 -0.023 0.000 0.871 92 E CB -0.239 29.450 29.700 -0.020 0.000 0.863 92 E HN 0.394 nan 8.360 nan 0.000 0.520 93 D N -0.459 119.917 120.400 -0.040 0.000 2.388 93 D HA 0.395 5.010 4.640 -0.042 0.000 0.254 93 D C 0.175 176.440 176.300 -0.058 0.000 1.111 93 D CA -0.448 53.518 54.000 -0.056 0.000 0.993 93 D CB 0.988 41.753 40.800 -0.057 0.000 1.118 93 D HN 0.124 nan 8.370 nan 0.000 0.502 94 I N 1.231 121.752 120.570 -0.081 0.000 2.389 94 I HA 0.186 4.331 4.170 -0.042 0.000 0.288 94 I C -0.764 175.303 176.117 -0.083 0.000 0.999 94 I CA -0.996 60.258 61.300 -0.077 0.000 1.129 94 I CB 1.653 39.592 38.000 -0.101 0.000 1.288 94 I HN 0.000 nan 8.210 nan 0.000 0.444 95 L N 8.480 129.668 121.223 -0.058 0.000 2.275 95 L HA 0.558 4.873 4.340 -0.042 0.000 0.288 95 L C -0.681 176.160 176.870 -0.048 0.000 1.046 95 L CA 0.043 54.847 54.840 -0.061 0.000 0.805 95 L CB 0.863 42.892 42.059 -0.049 0.000 1.193 95 L HN 0.391 nan 8.230 nan 0.000 0.426 96 I N 6.722 127.250 120.570 -0.069 0.000 2.354 96 I HA 0.293 4.438 4.170 -0.042 0.000 0.286 96 I C -0.715 175.366 176.117 -0.060 0.000 1.007 96 I CA -0.483 60.776 61.300 -0.069 0.000 1.167 96 I CB 1.087 38.999 38.000 -0.146 0.000 1.320 96 I HN 0.440 nan 8.210 nan 0.000 0.458 97 L N 7.333 128.545 121.223 -0.018 0.000 2.264 97 L HA 0.528 4.843 4.340 -0.042 0.000 0.289 97 L C -0.269 176.612 176.870 0.018 0.000 1.044 97 L CA -0.453 54.384 54.840 -0.004 0.000 0.807 97 L CB 1.262 43.327 42.059 0.010 0.000 1.192 97 L HN 0.495 nan 8.230 nan 0.000 0.425 98 I N 2.973 123.551 120.570 0.014 0.000 2.328 98 I HA 0.294 4.439 4.170 -0.042 0.000 0.287 98 I C -0.036 176.115 176.117 0.057 0.000 1.012 98 I CA 0.006 61.326 61.300 0.033 0.000 1.195 98 I CB 1.624 39.628 38.000 0.006 0.000 1.350 98 I HN 0.527 nan 8.210 nan 0.000 0.464 99 S N 5.847 121.594 115.700 0.078 0.000 2.689 99 S HA 0.232 4.677 4.470 -0.042 0.000 0.274 99 S C 0.476 175.131 174.600 0.092 0.000 1.176 99 S CA -0.765 57.479 58.200 0.074 0.000 1.014 99 S CB 1.566 64.802 63.200 0.061 0.000 1.071 99 S HN 0.759 nan 8.310 nan 0.000 0.478 100 K N 3.553 124.003 120.400 0.083 0.000 1.991 100 K HA -0.057 4.238 4.320 -0.042 0.000 0.212 100 K C 1.816 178.469 176.600 0.089 0.000 1.049 100 K CA 2.069 58.410 56.287 0.091 0.000 0.932 100 K CB -0.817 31.729 32.500 0.076 0.000 0.717 100 K HN 0.748 nan 8.250 nan 0.000 0.441 101 G N -0.990 107.851 108.800 0.068 0.000 2.484 101 G HA2 0.003 3.938 3.960 -0.042 0.000 0.218 101 G HA3 0.003 3.938 3.960 -0.042 0.000 0.218 101 G C 0.962 175.892 174.900 0.051 0.000 1.130 101 G CA 0.718 45.851 45.100 0.056 0.000 0.784 101 G HN 0.628 nan 8.290 nan 0.000 0.543 102 G N -0.015 108.820 108.800 0.058 0.000 2.162 102 G HA2 -0.275 3.660 3.960 -0.042 0.000 0.260 102 G HA3 -0.275 3.660 3.960 -0.042 0.000 0.260 102 G C 0.764 175.679 174.900 0.024 0.000 0.976 102 G CA 0.511 45.641 45.100 0.050 0.000 0.655 102 G HN 0.499 nan 8.290 nan 0.000 0.533 103 N N 0.196 118.908 118.700 0.021 0.000 2.238 103 N HA 0.110 4.825 4.740 -0.042 0.000 0.235 103 N C 0.263 175.780 175.510 0.012 0.000 1.209 103 N CA 0.332 53.389 53.050 0.010 0.000 0.879 103 N CB 0.599 39.089 38.487 0.005 0.000 1.136 103 N HN 0.275 nan 8.380 nan 0.000 0.517 104 T N 0.491 115.057 114.554 0.019 0.000 2.738 104 T HA 0.026 4.351 4.350 -0.042 0.000 0.277 104 T C 1.660 176.366 174.700 0.011 0.000 0.981 104 T CA 0.293 62.404 62.100 0.019 0.000 1.211 104 T CB 0.812 69.696 68.868 0.027 0.000 0.932 104 T HN 0.290 nan 8.240 nan 0.000 0.522 105 G N 3.388 112.192 108.800 0.008 0.000 2.469 105 G HA2 -0.247 3.688 3.960 -0.042 0.000 0.220 105 G HA3 -0.247 3.688 3.960 -0.042 0.000 0.220 105 G C 1.348 176.246 174.900 -0.003 0.000 1.136 105 G CA 0.631 45.732 45.100 0.002 0.000 0.759 105 G HN 0.681 nan 8.290 nan 0.000 0.562 106 E N 0.029 120.231 120.200 0.003 0.000 2.204 106 E HA -0.003 4.322 4.350 -0.042 0.000 0.195 106 E C 2.490 179.081 176.600 -0.015 0.000 0.990 106 E CA 0.546 56.944 56.400 -0.002 0.000 0.821 106 E CB -0.135 29.571 29.700 0.011 0.000 0.750 106 E HN 0.462 nan 8.360 nan 0.000 0.477 107 L N -0.250 120.967 121.223 -0.010 0.000 2.202 107 L HA 0.038 4.353 4.340 -0.042 0.000 0.205 107 L C 2.122 178.981 176.870 -0.018 0.000 1.083 107 L CA 0.376 55.205 54.840 -0.017 0.000 0.790 107 L CB -0.331 41.725 42.059 -0.004 0.000 0.942 107 L HN 0.153 nan 8.230 nan 0.000 0.452 108 L N 0.234 121.450 121.223 -0.012 0.000 2.127 108 L HA -0.208 4.107 4.340 -0.042 0.000 0.211 108 L C 2.020 178.877 176.870 -0.023 0.000 1.089 108 L CA 1.012 55.843 54.840 -0.014 0.000 0.757 108 L CB -0.798 41.254 42.059 -0.011 0.000 0.899 108 L HN 0.382 nan 8.230 nan 0.000 0.434 109 N N 0.372 119.055 118.700 -0.028 0.000 2.443 109 N HA -0.112 4.603 4.740 -0.042 0.000 0.184 109 N C 1.704 177.185 175.510 -0.048 0.000 1.037 109 N CA 0.997 54.023 53.050 -0.040 0.000 0.896 109 N CB -0.168 38.291 38.487 -0.047 0.000 0.959 109 N HN 0.408 nan 8.380 nan 0.000 0.442 110 L N -0.453 120.743 121.223 -0.046 0.000 2.529 110 L HA 0.198 4.513 4.340 -0.042 0.000 0.223 110 L C 1.720 178.566 176.870 -0.041 0.000 1.113 110 L CA 0.145 54.954 54.840 -0.051 0.000 0.861 110 L CB -0.054 41.969 42.059 -0.060 0.000 1.012 110 L HN 0.051 nan 8.230 nan 0.000 0.461 111 I N 0.722 121.274 120.570 -0.031 0.000 2.286 111 I HA -0.130 4.015 4.170 -0.042 0.000 0.245 111 I C -0.213 175.890 176.117 -0.023 0.000 1.104 111 I CA 1.104 62.390 61.300 -0.023 0.000 1.397 111 I CB -1.271 36.720 38.000 -0.016 0.000 1.072 111 I HN 0.168 nan 8.210 nan 0.000 0.417 112 P HA -0.216 nan 4.420 nan 0.000 0.216 112 P C 1.516 178.800 177.300 -0.026 0.000 1.153 112 P CA 1.984 65.070 63.100 -0.024 0.000 0.858 112 P CB -0.022 31.662 31.700 -0.027 0.000 0.789 113 A N -1.161 121.639 122.820 -0.032 0.000 1.898 113 A HA -0.245 4.050 4.320 -0.042 0.000 0.216 113 A C 2.495 180.061 177.584 -0.030 0.000 1.181 113 A CA 1.788 53.806 52.037 -0.033 0.000 0.620 113 A CB -1.823 17.151 19.000 -0.042 0.000 0.819 113 A HN 0.308 nan 8.150 nan 0.000 0.442 114 C N -0.211 119.071 119.300 -0.030 0.000 2.413 114 C HA -0.118 4.317 4.460 -0.042 0.000 0.276 114 C C 2.703 177.682 174.990 -0.019 0.000 1.248 114 C CA 1.660 60.663 59.018 -0.026 0.000 1.742 114 C CB -0.956 26.769 27.740 -0.025 0.000 2.017 114 C HN 0.514 nan 8.230 nan 0.000 0.481 115 K N 0.121 120.511 120.400 -0.016 0.000 2.057 115 K HA -0.075 4.220 4.320 -0.042 0.000 0.206 115 K C 1.993 178.585 176.600 -0.013 0.000 1.050 115 K CA 1.991 58.271 56.287 -0.012 0.000 0.935 115 K CB -1.275 31.219 32.500 -0.011 0.000 0.715 115 K HN 0.556 nan 8.250 nan 0.000 0.439 116 T N 1.744 116.288 114.554 -0.016 0.000 2.746 116 T HA -0.096 4.229 4.350 -0.042 0.000 0.267 116 T C 1.839 176.530 174.700 -0.015 0.000 1.039 116 T CA 1.362 63.453 62.100 -0.015 0.000 1.142 116 T CB -0.027 68.830 68.868 -0.017 0.000 0.866 116 T HN 0.263 nan 8.240 nan 0.000 0.444 117 K N 0.219 120.608 120.400 -0.018 0.000 2.288 117 K HA 0.151 4.446 4.320 -0.042 0.000 0.201 117 K C 1.587 178.178 176.600 -0.016 0.000 1.048 117 K CA 0.596 56.872 56.287 -0.018 0.000 0.956 117 K CB -0.026 32.459 32.500 -0.023 0.000 0.746 117 K HN 0.427 nan 8.250 nan 0.000 0.461 118 G N 1.198 109.990 108.800 -0.014 0.000 2.136 118 G HA2 -0.248 3.687 3.960 -0.042 0.000 0.242 118 G HA3 -0.248 3.687 3.960 -0.042 0.000 0.242 118 G C -0.024 174.869 174.900 -0.011 0.000 0.989 118 G CA 0.219 45.313 45.100 -0.010 0.000 0.682 118 G HN 0.267 nan 8.290 nan 0.000 0.522 119 S N 0.107 115.797 115.700 -0.016 0.000 2.600 119 S HA 0.546 4.991 4.470 -0.042 0.000 0.265 119 S C 0.749 175.342 174.600 -0.012 0.000 1.325 119 S CA 0.275 58.463 58.200 -0.019 0.000 1.002 119 S CB 1.108 64.291 63.200 -0.028 0.000 0.921 119 S HN 0.416 nan 8.310 nan 0.000 0.554 120 T N 2.487 117.033 114.554 -0.013 0.000 2.832 120 T HA 0.324 4.649 4.350 -0.042 0.000 0.296 120 T C -0.403 174.299 174.700 0.003 0.000 0.968 120 T CA -0.302 61.797 62.100 -0.000 0.000 1.107 120 T CB 0.247 69.115 68.868 -0.001 0.000 0.916 120 T HN 0.310 nan 8.240 nan 0.000 0.517 121 L N 5.447 126.683 121.223 0.021 0.000 2.296 121 L HA 0.596 4.911 4.340 -0.042 0.000 0.286 121 L C -0.937 175.973 176.870 0.067 0.000 1.023 121 L CA -0.508 54.351 54.840 0.031 0.000 0.812 121 L CB 0.603 42.680 42.059 0.030 0.000 1.223 121 L HN 0.595 nan 8.230 nan 0.000 0.421 122 I N 4.851 125.465 120.570 0.074 0.000 2.362 122 I HA 0.437 4.582 4.170 -0.042 0.000 0.289 122 I C 0.493 176.699 176.117 0.147 0.000 0.994 122 I CA -0.570 60.811 61.300 0.136 0.000 1.158 122 I CB 1.687 39.772 38.000 0.142 0.000 1.315 122 I HN 0.775 nan 8.210 nan 0.000 0.451 123 G N 6.034 114.971 108.800 0.227 0.000 2.377 123 G HA2 0.503 4.437 3.960 -0.042 0.000 0.316 123 G HA3 0.503 4.437 3.960 -0.042 0.000 0.316 123 G C -0.590 174.515 174.900 0.342 0.000 1.115 123 G CA -0.261 44.987 45.100 0.247 0.000 0.952 123 G HN 0.362 nan 8.290 nan 0.000 0.441 124 V N 2.774 122.839 119.914 0.251 0.000 2.294 124 V HA 0.641 4.736 4.120 -0.042 0.000 0.272 124 V C 0.400 176.651 176.094 0.261 0.000 1.027 124 V CA -0.282 62.187 62.300 0.281 0.000 0.823 124 V CB 0.527 32.449 31.823 0.166 0.000 1.030 124 V HN 0.811 nan 8.190 nan 0.000 0.457 125 T N 2.078 116.834 114.554 0.336 0.000 2.802 125 T HA 0.307 4.632 4.350 -0.042 0.000 0.311 125 T C 0.725 175.617 174.700 0.319 0.000 1.405 125 T CA 0.031 62.305 62.100 0.290 0.000 1.016 125 T CB 2.188 71.214 68.868 0.262 0.000 1.352 125 T HN 0.807 nan 8.240 nan 0.000 0.498 126 E N 1.704 122.038 120.200 0.224 0.000 2.318 126 E HA 0.035 4.359 4.350 -0.042 0.000 0.193 126 E C 0.401 177.129 176.600 0.213 0.000 0.998 126 E CA 0.056 56.574 56.400 0.197 0.000 0.859 126 E CB 0.082 29.859 29.700 0.129 0.000 0.812 126 E HN 0.331 nan 8.360 nan 0.000 0.492 127 N N 2.205 121.008 118.700 0.173 0.000 2.437 127 N HA 0.089 4.804 4.740 -0.042 0.000 0.243 127 N C -1.758 173.746 175.510 -0.011 0.000 1.041 127 N CA -2.516 50.586 53.050 0.086 0.000 0.940 127 N CB 1.542 40.054 38.487 0.042 0.000 1.133 127 N HN -0.065 nan 8.380 nan 0.000 0.506 128 P HA 0.007 nan 4.420 nan 0.000 0.226 128 P C -0.195 176.921 177.300 -0.308 0.000 1.153 128 P CA 0.840 63.740 63.100 -0.334 0.000 0.777 128 P CB 0.524 32.205 31.700 -0.032 0.000 0.794 129 D N -0.398 119.914 120.400 -0.148 0.000 2.340 129 D HA -0.007 4.608 4.640 -0.042 0.000 0.220 129 D C 0.995 177.234 176.300 -0.102 0.000 1.039 129 D CA 0.360 54.295 54.000 -0.108 0.000 0.866 129 D CB -0.206 40.562 40.800 -0.053 0.000 0.913 129 D HN 0.258 nan 8.370 nan 0.000 0.523 130 S N -0.692 114.937 115.700 -0.119 0.000 2.614 130 S HA 0.155 4.599 4.470 -0.042 0.000 0.265 130 S C 1.625 176.172 174.600 -0.088 0.000 1.303 130 S CA -0.791 57.363 58.200 -0.077 0.000 1.000 130 S CB 1.791 64.964 63.200 -0.044 0.000 0.935 130 S HN -0.110 nan 8.310 nan 0.000 0.551 131 V N 1.940 121.824 119.914 -0.050 0.000 2.332 131 V HA -0.182 3.913 4.120 -0.042 0.000 0.248 131 V C 2.298 178.369 176.094 -0.038 0.000 1.055 131 V CA 1.994 64.270 62.300 -0.041 0.000 1.038 131 V CB -1.051 30.758 31.823 -0.023 0.000 0.651 131 V HN 0.856 nan 8.190 nan 0.000 0.450 132 I N 0.301 120.860 120.570 -0.020 0.000 2.226 132 I HA -0.264 3.881 4.170 -0.042 0.000 0.245 132 I C 2.665 178.784 176.117 0.004 0.000 1.100 132 I CA 1.523 62.831 61.300 0.013 0.000 1.374 132 I CB -0.574 37.456 38.000 0.049 0.000 1.057 132 I HN 0.306 nan 8.210 nan 0.000 0.413 133 A N 0.872 123.632 122.820 -0.100 0.000 1.858 133 A HA -0.233 4.062 4.320 -0.042 0.000 0.216 133 A C 2.319 179.744 177.584 -0.266 0.000 1.190 133 A CA 1.745 53.566 52.037 -0.360 0.000 0.617 133 A CB -0.476 17.981 19.000 -0.905 0.000 0.827 133 A HN 0.312 nan 8.150 nan 0.000 0.443 134 K N -0.530 119.751 120.400 -0.199 0.000 2.097 134 K HA -0.094 4.201 4.320 -0.042 0.000 0.205 134 K C 1.742 178.313 176.600 -0.048 0.000 1.050 134 K CA 1.327 57.543 56.287 -0.117 0.000 0.938 134 K CB -0.064 32.379 32.500 -0.095 0.000 0.718 134 K HN 0.401 nan 8.250 nan 0.000 0.442 135 E N 0.409 120.592 120.200 -0.029 0.000 2.371 135 E HA 0.035 4.360 4.350 -0.042 0.000 0.194 135 E C 0.359 176.973 176.600 0.023 0.000 1.012 135 E CA 0.093 56.491 56.400 -0.003 0.000 0.860 135 E CB 0.144 29.842 29.700 -0.005 0.000 0.811 135 E HN 0.209 nan 8.360 nan 0.000 0.502 136 A N 1.802 124.651 122.820 0.048 0.000 2.462 136 A HA 0.006 4.301 4.320 -0.042 0.000 0.243 136 A C 0.796 178.435 177.584 0.092 0.000 1.076 136 A CA -0.158 51.934 52.037 0.092 0.000 0.773 136 A CB 0.380 19.483 19.000 0.172 0.000 1.010 136 A HN -0.085 nan 8.150 nan 0.000 0.493 137 D N 0.834 121.284 120.400 0.083 0.000 2.149 137 D HA 0.002 4.617 4.640 -0.042 0.000 0.201 137 D C 0.228 176.589 176.300 0.102 0.000 0.972 137 D CA 1.532 55.577 54.000 0.074 0.000 0.835 137 D CB 0.091 40.922 40.800 0.053 0.000 0.966 137 D HN 0.554 nan 8.370 nan 0.000 0.476 138 I N 1.267 121.918 120.570 0.136 0.000 2.420 138 I HA 0.131 4.276 4.170 -0.042 0.000 0.282 138 I C -0.770 175.504 176.117 0.262 0.000 1.019 138 I CA -0.991 60.410 61.300 0.170 0.000 1.130 138 I CB 1.567 39.664 38.000 0.162 0.000 1.262 138 I HN -0.238 nan 8.210 nan 0.000 0.454 139 F N 8.097 128.109 119.950 0.103 0.000 2.421 139 F HA 0.361 4.863 4.527 -0.042 0.000 0.358 139 F C -1.007 174.882 175.800 0.148 0.000 1.115 139 F CA -0.970 57.100 58.000 0.117 0.000 1.160 139 F CB 0.536 39.577 39.000 0.068 0.000 1.123 139 F HN 0.278 nan 8.300 nan 0.000 0.508 140 F N 9.931 129.749 119.950 -0.220 0.000 2.300 140 F HA 0.493 4.996 4.527 -0.041 0.000 0.364 140 F C -2.362 173.185 175.800 -0.423 0.000 1.090 140 F CA -3.242 54.587 58.000 -0.285 0.000 1.200 140 F CB 0.165 39.170 39.000 0.009 0.000 1.493 140 F HN 0.331 nan 8.300 nan 0.000 0.518 141 P HA 0.149 nan 4.420 nan 0.000 0.271 141 P C -1.020 176.211 177.300 -0.116 0.000 1.216 141 P CA 0.173 62.994 63.100 -0.464 0.000 0.771 141 P CB 2.212 33.575 31.700 -0.563 0.000 0.864 142 V N 2.331 122.293 119.914 0.079 0.000 2.969 142 V HA 0.650 4.745 4.120 -0.042 0.000 0.304 142 V C -1.016 175.144 176.094 0.110 0.000 1.192 142 V CA -0.168 62.199 62.300 0.113 0.000 0.962 142 V CB 2.263 34.226 31.823 0.233 0.000 1.045 142 V HN 0.930 nan 8.190 nan 0.000 0.428 143 S N 4.555 120.302 115.700 0.079 0.000 2.615 143 S HA 0.901 5.346 4.470 -0.042 0.000 0.269 143 S C -1.009 173.627 174.600 0.060 0.000 1.161 143 S CA -0.193 58.053 58.200 0.076 0.000 0.817 143 S CB 1.517 64.759 63.200 0.070 0.000 1.131 143 S HN 2.089 nan 8.310 nan 0.000 0.467 144 V N -0.704 119.244 119.914 0.058 0.000 2.876 144 V HA 0.825 4.920 4.120 -0.042 0.000 0.312 144 V C 0.799 176.919 176.094 0.044 0.000 1.085 144 V CA -0.037 62.292 62.300 0.049 0.000 0.945 144 V CB 1.337 33.191 31.823 0.051 0.000 1.017 144 V HN 1.397 nan 8.190 nan 0.000 0.428 145 S N 1.782 117.504 115.700 0.037 0.000 2.439 145 S HA 0.216 4.661 4.470 -0.042 0.000 0.224 145 S C 0.611 175.230 174.600 0.032 0.000 1.029 145 S CA 0.610 58.830 58.200 0.033 0.000 0.946 145 S CB -0.098 63.118 63.200 0.027 0.000 0.797 145 S HN 0.895 nan 8.310 nan 0.000 0.504 146 K N 1.041 121.460 120.400 0.032 0.000 2.535 146 K HA 0.312 4.607 4.320 -0.042 0.000 0.250 146 K C -1.625 174.994 176.600 0.031 0.000 0.948 146 K CA -0.373 55.932 56.287 0.029 0.000 0.796 146 K CB 1.434 33.949 32.500 0.024 0.000 1.216 146 K HN -0.015 nan 8.250 nan 0.000 0.432 147 E N 4.465 124.683 120.200 0.030 0.000 2.216 147 E HA 0.171 4.496 4.350 -0.042 0.000 0.279 147 E C -1.847 174.761 176.600 0.014 0.000 0.997 147 E CA -2.048 54.370 56.400 0.029 0.000 0.817 147 E CB 1.645 31.366 29.700 0.035 0.000 1.096 147 E HN 0.467 nan 8.360 nan 0.000 0.393 148 P HA -0.085 nan 4.420 nan 0.000 0.225 148 P C 0.202 177.474 177.300 -0.047 0.000 1.156 148 P CA 0.645 63.736 63.100 -0.015 0.000 0.787 148 P CB 0.258 31.952 31.700 -0.010 0.000 0.802 149 D N 0.879 121.253 120.400 -0.044 0.000 2.362 149 D HA 0.035 4.650 4.640 -0.042 0.000 0.242 149 D C -1.610 174.608 176.300 -0.137 0.000 1.132 149 D CA -1.491 52.453 54.000 -0.094 0.000 0.907 149 D CB 1.202 41.964 40.800 -0.063 0.000 1.195 149 D HN 0.008 nan 8.370 nan 0.000 0.429 150 P HA -0.078 nan 4.420 nan 0.000 0.225 150 P C 0.751 177.891 177.300 -0.267 0.000 1.148 150 P CA 0.758 63.645 63.100 -0.355 0.000 0.779 150 P CB -0.044 31.315 31.700 -0.568 0.000 0.780 151 F N -1.488 118.461 119.950 -0.002 0.000 2.731 151 F HA 0.240 4.742 4.527 -0.042 0.000 0.298 151 F C 1.245 177.048 175.800 0.006 0.000 1.106 151 F CA -0.875 57.126 58.000 0.002 0.000 1.329 151 F CB -1.168 37.833 39.000 0.001 0.000 1.100 151 F HN -0.075 nan 8.300 nan 0.000 0.592 155 A N 0.989 123.839 122.820 0.051 0.000 2.832 155 A HA -0.294 4.001 4.320 -0.042 0.000 0.280 155 A C 1.554 179.167 177.584 0.048 0.000 1.464 155 A CA 1.594 53.661 52.037 0.050 0.000 0.804 155 A CB -2.299 16.733 19.000 0.052 0.000 1.020 155 A HN 0.659 nan 8.150 nan 0.000 0.563 156 T N -2.882 111.699 114.554 0.044 0.000 2.701 156 T HA 0.104 4.429 4.350 -0.042 0.000 0.263 156 T C 1.977 176.709 174.700 0.053 0.000 1.040 156 T CA 1.793 63.920 62.100 0.045 0.000 1.147 156 T CB -0.739 68.155 68.868 0.043 0.000 0.865 156 T HN 1.706 nan 8.240 nan 0.000 0.426 157 A N 1.356 124.208 122.820 0.053 0.000 1.933 157 A HA 0.014 4.309 4.320 -0.042 0.000 0.218 157 A C 2.728 180.348 177.584 0.059 0.000 1.175 157 A CA 2.128 54.199 52.037 0.058 0.000 0.628 157 A CB -1.280 17.752 19.000 0.054 0.000 0.814 157 A HN 0.590 nan 8.150 nan 0.000 0.444 158 S N -0.640 115.096 115.700 0.059 0.000 2.356 158 S HA -0.079 4.366 4.470 -0.042 0.000 0.223 158 S C 1.331 175.974 174.600 0.071 0.000 1.032 158 S CA 1.659 59.899 58.200 0.068 0.000 1.005 158 S CB -0.721 62.519 63.200 0.067 0.000 0.867 158 S HN 0.578 nan 8.310 nan 0.000 0.449 162 V N 1.506 121.497 119.914 0.128 0.000 2.295 162 V HA -0.220 3.875 4.120 -0.042 0.000 0.246 162 V C 2.397 178.610 176.094 0.197 0.000 1.049 162 V CA 2.376 64.784 62.300 0.180 0.000 1.024 162 V CB -0.726 31.179 31.823 0.136 0.000 0.648 162 V HN 0.593 nan 8.190 nan 0.000 0.447 163 I N 0.440 121.077 120.570 0.112 0.000 2.179 163 I HA -0.249 3.896 4.170 -0.042 0.000 0.242 163 I C 2.706 178.875 176.117 0.086 0.000 1.088 163 I CA 1.578 62.926 61.300 0.080 0.000 1.357 163 I CB -0.658 37.362 38.000 0.034 0.000 1.051 163 I HN 0.288 nan 8.210 nan 0.000 0.409 164 A N 0.184 123.046 122.820 0.069 0.000 1.908 164 A HA -0.227 4.068 4.320 -0.042 0.000 0.218 164 A C 2.487 180.098 177.584 0.045 0.000 1.181 164 A CA 2.338 54.403 52.037 0.047 0.000 0.627 164 A CB -0.823 18.201 19.000 0.040 0.000 0.818 164 A HN 0.406 nan 8.150 nan 0.000 0.445 165 S N -0.824 114.922 115.700 0.076 0.000 2.359 165 S HA -0.149 4.296 4.470 -0.042 0.000 0.224 165 S C 1.585 176.104 174.600 -0.135 0.000 1.035 165 S CA 1.749 59.968 58.200 0.031 0.000 1.018 165 S CB -0.533 62.755 63.200 0.146 0.000 0.876 165 S HN 0.567 nan 8.310 nan 0.000 0.448 166 F N 1.702 121.616 119.950 -0.060 0.000 2.367 166 F HA 0.010 4.513 4.527 -0.040 0.000 0.298 166 F C 2.173 177.867 175.800 -0.176 0.000 1.094 166 F CA 0.534 58.440 58.000 -0.156 0.000 1.409 166 F CB -0.408 38.439 39.000 -0.255 0.000 1.064 166 F HN 0.076 nan 8.300 nan 0.000 0.528 167 D N 0.388 120.793 120.400 0.007 0.000 2.104 167 D HA -0.191 4.424 4.640 -0.042 0.000 0.194 167 D C 2.374 178.654 176.300 -0.033 0.000 0.994 167 D CA 1.529 55.510 54.000 -0.031 0.000 0.830 167 D CB -0.567 40.227 40.800 -0.008 0.000 0.959 167 D HN 0.230 nan 8.370 nan 0.000 0.452 168 A N 0.469 123.272 122.820 -0.027 0.000 1.902 168 A HA -0.133 4.162 4.320 -0.042 0.000 0.217 168 A C 2.548 180.116 177.584 -0.027 0.000 1.181 168 A CA 1.202 53.225 52.037 -0.024 0.000 0.623 168 A CB -0.736 18.251 19.000 -0.022 0.000 0.818 168 A HN 0.149 nan 8.150 nan 0.000 0.443 169 V N 0.196 120.078 119.914 -0.054 0.000 2.287 169 V HA -0.289 3.806 4.120 -0.042 0.000 0.248 169 V C 2.429 178.530 176.094 0.013 0.000 1.053 169 V CA 2.177 64.462 62.300 -0.025 0.000 1.027 169 V CB -0.648 31.144 31.823 -0.052 0.000 0.646 169 V HN 0.582 nan 8.190 nan 0.000 0.447 170 I N -0.689 119.861 120.570 -0.033 0.000 2.202 170 I HA -0.190 3.955 4.170 -0.042 0.000 0.242 170 I C 2.397 178.506 176.117 -0.013 0.000 1.091 170 I CA 1.145 62.415 61.300 -0.051 0.000 1.368 170 I CB -0.435 37.445 38.000 -0.201 0.000 1.058 170 I HN 0.123 nan 8.210 nan 0.000 0.410 171 V N 0.279 120.187 119.914 -0.010 0.000 2.287 171 V HA -0.393 3.702 4.120 -0.042 0.000 0.248 171 V C 2.649 178.767 176.094 0.040 0.000 1.053 171 V CA 2.169 64.478 62.300 0.015 0.000 1.027 171 V CB -0.640 31.189 31.823 0.010 0.000 0.646 171 V HN 0.674 nan 8.190 nan 0.000 0.447 172 C N -0.534 118.790 119.300 0.040 0.000 2.413 172 C HA -0.051 4.384 4.460 -0.042 0.000 0.276 172 C C 1.738 176.797 174.990 0.114 0.000 1.248 172 C CA 0.105 59.165 59.018 0.070 0.000 1.742 172 C CB -1.166 26.606 27.740 0.053 0.000 2.017 172 C HN 0.420 nan 8.230 nan 0.000 0.481 179 Y N 2.880 123.222 120.300 0.069 0.000 2.610 179 Y HA 0.231 4.756 4.550 -0.041 0.000 0.332 179 Y C 0.769 176.706 175.900 0.062 0.000 1.201 179 Y CA 0.193 58.340 58.100 0.078 0.000 1.465 179 Y CB 0.483 39.004 38.460 0.101 0.000 1.283 179 Y HN 0.212 nan 8.280 nan 0.000 0.563 180 T N 1.370 115.597 114.554 -0.545 0.000 2.932 180 T HA 0.535 4.860 4.350 -0.042 0.000 0.289 180 T C 0.800 175.240 174.700 -0.435 0.000 1.039 180 T CA -0.365 61.517 62.100 -0.363 0.000 1.024 180 T CB 1.585 70.327 68.868 -0.209 0.000 1.090 180 T HN 0.707 nan 8.240 nan 0.000 0.496 181 K N 0.737 121.014 120.400 -0.206 0.000 2.211 181 K HA -0.019 4.276 4.320 -0.042 0.000 0.203 181 K C 1.877 178.458 176.600 -0.032 0.000 1.050 181 K CA 1.888 58.106 56.287 -0.115 0.000 0.945 181 K CB -1.154 31.279 32.500 -0.112 0.000 0.732 181 K HN 0.825 nan 8.250 nan 0.000 0.451 182 E N 0.681 120.837 120.200 -0.073 0.000 2.031 182 E HA -0.164 4.161 4.350 -0.042 0.000 0.193 182 E C 2.366 178.948 176.600 -0.030 0.000 0.994 182 E CA 1.629 58.007 56.400 -0.037 0.000 0.800 182 E CB -0.131 29.542 29.700 -0.045 0.000 0.752 182 E HN 0.737 nan 8.360 nan 0.000 0.447 183 Q N -0.732 118.997 119.800 -0.118 0.000 2.084 183 Q HA -0.160 4.155 4.340 -0.042 0.000 0.202 183 Q C 2.044 178.072 176.000 0.046 0.000 0.978 183 Q CA 1.295 57.048 55.803 -0.084 0.000 0.844 183 Q CB -0.258 28.345 28.738 -0.225 0.000 0.898 183 Q HN 0.271 nan 8.270 nan 0.000 0.426 184 F N 1.523 121.395 119.950 -0.130 0.000 2.102 184 F HA -0.269 4.233 4.527 -0.041 0.000 0.298 184 F C 2.576 178.435 175.800 0.098 0.000 1.105 184 F CA 1.699 59.760 58.000 0.101 0.000 1.239 184 F CB -0.450 38.606 39.000 0.092 0.000 0.991 184 F HN 0.077 nan 8.300 nan 0.000 0.474 185 S N -0.239 115.631 115.700 0.283 0.000 2.374 185 S HA -0.214 4.231 4.470 -0.042 0.000 0.227 185 S C 2.038 176.691 174.600 0.088 0.000 1.037 185 S CA 1.642 59.950 58.200 0.180 0.000 1.024 185 S CB -1.445 61.828 63.200 0.121 0.000 0.861 185 S HN 0.227 nan 8.310 nan 0.000 0.456 186 V N 3.276 123.225 119.914 0.060 0.000 2.287 186 V HA -0.140 3.955 4.120 -0.042 0.000 0.248 186 V C 2.453 178.554 176.094 0.011 0.000 1.053 186 V CA 2.073 64.393 62.300 0.033 0.000 1.027 186 V CB -0.921 30.920 31.823 0.030 0.000 0.646 186 V HN 0.830 nan 8.190 nan 0.000 0.447 187 I N -3.368 117.195 120.570 -0.012 0.000 3.793 187 I HA 0.157 4.302 4.170 -0.042 0.000 0.315 187 I C 1.281 177.324 176.117 -0.123 0.000 1.275 187 I CA 0.830 62.091 61.300 -0.064 0.000 1.214 187 I CB -0.122 37.840 38.000 -0.064 0.000 1.018 187 I HN 0.249 nan 8.210 nan 0.000 0.439 188 H N 3.175 122.116 119.070 -0.215 0.000 2.551 188 H HA 0.384 4.915 4.556 -0.041 0.000 0.238 188 H C -1.702 173.594 175.328 -0.053 0.000 1.345 188 H CA -1.805 54.115 56.048 -0.214 0.000 1.105 188 H CB 0.442 29.887 29.762 -0.528 0.000 1.805 188 H HN 0.238 nan 8.280 nan 0.000 0.553 189 P HA 0.013 nan 4.420 nan 0.000 0.223 189 P C 1.024 178.402 177.300 0.130 0.000 1.151 189 P CA 0.376 63.538 63.100 0.103 0.000 0.787 189 P CB 0.490 32.218 31.700 0.046 0.000 0.788 190 G N 0.000 108.877 108.800 0.128 0.000 5.446 190 G HA2 0.000 3.935 3.960 -0.042 0.000 0.244 190 G HA3 0.000 3.935 3.960 -0.042 0.000 0.244 190 G CA 0.000 45.171 45.100 0.118 0.000 0.502 190 G HN 0.000 nan 8.290 nan 0.000 0.925