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_C 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 GG 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 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.885 174.900 -0.025 0.000 0.946 0 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 3 K N -0.586 119.792 120.400 -0.037 0.000 2.034 3 K HA -0.330 3.990 4.320 -0.000 0.000 0.214 3 K C 1.717 178.282 176.600 -0.059 0.000 1.051 3 K CA 2.326 58.588 56.287 -0.043 0.000 0.931 3 K CB -0.088 32.397 32.500 -0.026 0.000 0.715 3 K HN 0.365 nan 8.250 nan 0.000 0.446 4 Q N 0.063 119.835 119.800 -0.047 0.000 2.119 4 Q HA -0.032 4.308 4.340 -0.000 0.000 0.201 4 Q C 1.740 177.693 176.000 -0.079 0.000 0.972 4 Q CA 1.765 57.537 55.803 -0.051 0.000 0.847 4 Q CB -0.264 28.459 28.738 -0.025 0.000 0.903 4 Q HN 0.444 nan 8.270 nan 0.000 0.433 5 A N 0.123 122.900 122.820 -0.072 0.000 1.902 5 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 5 A C 2.069 179.580 177.584 -0.123 0.000 1.181 5 A CA 1.459 53.446 52.037 -0.083 0.000 0.623 5 A CB -0.694 18.267 19.000 -0.064 0.000 0.818 5 A HN 0.467 nan 8.150 nan 0.000 0.443 6 I N -0.431 120.063 120.570 -0.127 0.000 2.142 6 I HA -0.256 3.914 4.170 -0.000 0.000 0.240 6 I C 2.407 178.370 176.117 -0.257 0.000 1.078 6 I CA 1.224 62.427 61.300 -0.162 0.000 1.343 6 I CB -0.426 37.499 38.000 -0.125 0.000 1.046 6 I HN 0.281 nan 8.210 nan 0.000 0.405 7 L N 0.329 121.387 121.223 -0.275 0.000 2.046 7 L HA -0.246 4.094 4.340 -0.000 0.000 0.208 7 L C 2.186 178.634 176.870 -0.702 0.000 1.077 7 L CA 1.278 55.820 54.840 -0.498 0.000 0.747 7 L CB -0.757 41.104 42.059 -0.330 0.000 0.896 7 L HN 0.277 nan 8.230 nan 0.000 0.432 8 D N -0.364 119.829 120.400 -0.345 0.000 2.117 8 D HA -0.194 4.446 4.640 -0.000 0.000 0.197 8 D C 1.977 178.148 176.300 -0.215 0.000 0.987 8 D CA 0.936 54.815 54.000 -0.202 0.000 0.829 8 D CB -0.375 40.372 40.800 -0.089 0.000 0.961 8 D HN 0.258 nan 8.370 nan 0.000 0.460 9 N N 1.003 119.562 118.700 -0.234 0.000 2.058 9 N HA -0.122 4.618 4.740 -0.000 0.000 0.191 9 N C 2.038 177.363 175.510 -0.307 0.000 1.037 9 N CA 0.736 53.656 53.050 -0.216 0.000 0.848 9 N CB -0.199 38.174 38.487 -0.189 0.000 1.021 9 N HN 0.184 nan 8.380 nan 0.000 0.422 10 I N 0.528 120.822 120.570 -0.460 0.000 2.163 10 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 10 I C 2.040 177.674 176.117 -0.805 0.000 1.085 10 I CA 1.375 62.236 61.300 -0.732 0.000 1.347 10 I CB -0.562 36.918 38.000 -0.867 0.000 1.044 10 I HN 0.312 nan 8.210 nan 0.000 0.408 11 H N -0.394 118.386 119.070 -0.483 0.000 2.387 11 H HA -0.233 4.323 4.556 -0.000 0.000 0.299 11 H C 2.299 177.571 175.328 -0.093 0.000 1.090 11 H CA 1.243 57.163 56.048 -0.212 0.000 1.332 11 H CB -0.016 29.715 29.762 -0.051 0.000 1.386 11 H HN 0.413 nan 8.280 nan 0.000 0.516 12 Q N 0.498 120.287 119.800 -0.018 0.000 2.084 12 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 12 Q C 1.950 177.946 176.000 -0.005 0.000 0.978 12 Q CA 1.899 57.700 55.803 -0.003 0.000 0.844 12 Q CB 0.127 28.845 28.738 -0.033 0.000 0.898 12 Q HN 0.353 nan 8.270 nan 0.000 0.426 13 T N 0.096 114.595 114.554 -0.092 0.000 2.684 13 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 13 T C 1.093 175.866 174.700 0.121 0.000 1.036 13 T CA 1.417 63.490 62.100 -0.046 0.000 1.148 13 T CB -0.333 68.445 68.868 -0.150 0.000 0.863 13 T HN 0.457 nan 8.240 nan 0.000 0.436 14 W N 1.535 122.858 121.300 0.039 0.000 2.363 14 W HA -0.002 4.658 4.660 -0.001 0.000 0.296 14 W C 2.517 179.053 176.519 0.027 0.000 1.212 14 W CA 0.417 57.784 57.345 0.037 0.000 1.260 14 W CB -1.369 28.124 29.460 0.055 0.000 1.131 14 W HN 0.301 nan 8.180 nan 0.000 0.530 15 Q N 0.837 120.793 119.800 0.259 0.000 2.050 15 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 15 Q C 1.952 178.016 176.000 0.106 0.000 0.980 15 Q CA 2.078 57.970 55.803 0.148 0.000 0.840 15 Q CB -0.484 28.318 28.738 0.106 0.000 0.898 15 Q HN 0.323 nan 8.270 nan 0.000 0.424 16 E N -0.172 120.085 120.200 0.096 0.000 2.110 16 E HA -0.191 4.158 4.350 -0.000 0.000 0.193 16 E C 1.971 178.617 176.600 0.077 0.000 0.988 16 E CA 1.172 57.614 56.400 0.070 0.000 0.804 16 E CB -0.025 29.706 29.700 0.052 0.000 0.745 16 E HN 0.518 nan 8.360 nan 0.000 0.458 17 E N 0.592 120.855 120.200 0.106 0.000 2.072 17 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 17 E C 2.143 178.787 176.600 0.074 0.000 0.985 17 E CA 0.773 57.232 56.400 0.098 0.000 0.801 17 E CB -0.092 29.690 29.700 0.137 0.000 0.750 17 E HN 0.183 nan 8.360 nan 0.000 0.452 18 A N 2.049 124.916 122.820 0.079 0.000 1.908 18 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 18 A C 1.864 179.471 177.584 0.038 0.000 1.181 18 A CA 1.658 53.723 52.037 0.047 0.000 0.627 18 A CB -0.550 18.478 19.000 0.047 0.000 0.818 18 A HN 0.144 nan 8.150 nan 0.000 0.445 19 N N 0.600 119.327 118.700 0.045 0.000 2.104 19 N HA -0.131 4.609 4.740 -0.000 0.000 0.190 19 N C 1.881 177.409 175.510 0.031 0.000 1.024 19 N CA 1.702 54.773 53.050 0.034 0.000 0.853 19 N CB -0.730 37.779 38.487 0.036 0.000 1.008 19 N HN 0.479 nan 8.380 nan 0.000 0.424 20 A N 1.186 124.029 122.820 0.039 0.000 1.908 20 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 20 A C 2.336 179.940 177.584 0.033 0.000 1.181 20 A CA 1.126 53.186 52.037 0.038 0.000 0.627 20 A CB -0.712 18.316 19.000 0.048 0.000 0.818 20 A HN 0.248 nan 8.150 nan 0.000 0.445 21 I N 0.422 121.011 120.570 0.031 0.000 2.202 21 I HA -0.224 3.946 4.170 -0.000 0.000 0.242 21 I C 2.896 179.021 176.117 0.013 0.000 1.091 21 I CA 1.527 62.841 61.300 0.023 0.000 1.368 21 I CB -0.357 37.654 38.000 0.018 0.000 1.058 21 I HN 0.510 nan 8.210 nan 0.000 0.410 22 S N 1.171 116.878 115.700 0.012 0.000 2.399 22 S HA -0.160 4.310 4.470 -0.000 0.000 0.231 22 S C 1.998 176.599 174.600 0.002 0.000 1.022 22 S CA 0.812 59.015 58.200 0.005 0.000 0.983 22 S CB -0.503 62.700 63.200 0.006 0.000 0.803 22 S HN 0.402 nan 8.310 nan 0.000 0.480 23 R N 0.677 121.181 120.500 0.006 0.000 2.323 23 R HA 0.274 4.614 4.340 -0.000 0.000 0.198 23 R C 1.792 178.089 176.300 -0.006 0.000 0.988 23 R CA 0.285 56.386 56.100 0.002 0.000 1.041 23 R CB -0.574 29.731 30.300 0.009 0.000 0.926 23 R HN 0.449 nan 8.270 nan 0.000 0.476 24 L N 0.939 122.159 121.223 -0.006 0.000 2.043 24 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 24 L C -0.712 176.132 176.870 -0.044 0.000 1.075 24 L CA 1.664 56.494 54.840 -0.017 0.000 0.752 24 L CB -1.278 40.777 42.059 -0.007 0.000 0.891 24 L HN 0.099 nan 8.230 nan 0.000 0.432 25 P HA -0.166 nan 4.420 nan 0.000 0.219 25 P C 1.110 178.374 177.300 -0.059 0.000 1.146 25 P CA 1.258 64.324 63.100 -0.056 0.000 0.808 25 P CB 0.028 31.704 31.700 -0.041 0.000 0.779 26 E N -0.783 119.391 120.200 -0.042 0.000 2.230 26 E HA -0.048 4.302 4.350 -0.000 0.000 0.192 26 E C 1.613 178.187 176.600 -0.043 0.000 0.987 26 E CA 1.122 57.500 56.400 -0.036 0.000 0.841 26 E CB -0.128 29.561 29.700 -0.019 0.000 0.783 26 E HN 0.230 nan 8.360 nan 0.000 0.481 27 V N -1.250 118.635 119.914 -0.048 0.000 3.643 27 V HA 0.120 4.240 4.120 -0.000 0.000 0.280 27 V C 0.932 176.964 176.094 -0.104 0.000 1.351 27 V CA 0.265 62.536 62.300 -0.047 0.000 1.073 27 V CB -0.046 31.770 31.823 -0.011 0.000 0.863 27 V HN 0.086 nan 8.190 nan 0.000 0.436 28 T N -1.375 113.087 114.554 -0.154 0.000 2.936 28 T HA 0.596 4.946 4.350 -0.000 0.000 0.282 28 T C 0.002 174.522 174.700 -0.301 0.000 1.003 28 T CA 0.008 61.933 62.100 -0.292 0.000 1.005 28 T CB 1.744 70.411 68.868 -0.335 0.000 1.097 28 T HN 0.361 nan 8.240 nan 0.000 0.532 29 S N -0.159 115.285 115.700 -0.427 0.000 2.442 29 S HA 0.289 4.759 4.470 -0.000 0.000 0.297 29 S C 0.798 175.217 174.600 -0.302 0.000 1.131 29 S CA -0.601 57.398 58.200 -0.334 0.000 1.092 29 S CB 0.861 63.835 63.200 -0.376 0.000 0.998 29 S HN 0.759 nan 8.310 nan 0.000 0.478 30 E N 3.339 123.423 120.200 -0.194 0.000 2.077 30 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 30 E C 1.587 178.104 176.600 -0.137 0.000 0.989 30 E CA 1.515 57.826 56.400 -0.149 0.000 0.800 30 E CB -0.072 29.570 29.700 -0.096 0.000 0.746 30 E HN 0.710 nan 8.360 nan 0.000 0.452 31 E N 0.347 120.474 120.200 -0.122 0.000 2.085 31 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 31 E C 1.910 178.445 176.600 -0.108 0.000 0.994 31 E CA 1.370 57.716 56.400 -0.090 0.000 0.801 31 E CB -0.423 29.238 29.700 -0.065 0.000 0.743 31 E HN 0.310 nan 8.360 nan 0.000 0.453 32 A N 0.295 123.003 122.820 -0.186 0.000 1.898 32 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 32 A C 2.220 179.699 177.584 -0.175 0.000 1.181 32 A CA 1.143 53.057 52.037 -0.204 0.000 0.620 32 A CB -0.686 18.071 19.000 -0.406 0.000 0.819 32 A HN 0.206 nan 8.150 nan 0.000 0.442 33 L N -0.584 120.479 121.223 -0.267 0.000 1.989 33 L HA -0.202 4.138 4.340 -0.000 0.000 0.211 33 L C 2.565 179.398 176.870 -0.062 0.000 1.071 33 L CA 1.472 56.221 54.840 -0.153 0.000 0.749 33 L CB -0.686 41.264 42.059 -0.181 0.000 0.890 33 L HN 0.251 nan 8.230 nan 0.000 0.431 34 V N -0.287 119.585 119.914 -0.070 0.000 2.295 34 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 34 V C 2.459 178.527 176.094 -0.043 0.000 1.049 34 V CA 1.765 64.037 62.300 -0.048 0.000 1.024 34 V CB -0.562 31.243 31.823 -0.029 0.000 0.648 34 V HN 0.410 nan 8.190 nan 0.000 0.447 35 K N -0.313 120.072 120.400 -0.024 0.000 2.147 35 K HA -0.134 4.186 4.320 -0.000 0.000 0.205 35 K C 2.213 178.820 176.600 0.013 0.000 1.049 35 K CA 1.768 58.053 56.287 -0.003 0.000 0.936 35 K CB -0.377 32.130 32.500 0.012 0.000 0.722 35 K HN 0.482 nan 8.250 nan 0.000 0.446 36 T N 1.048 115.632 114.554 0.050 0.000 2.737 36 T HA -0.095 4.255 4.350 -0.000 0.000 0.265 36 T C 2.056 176.768 174.700 0.021 0.000 1.038 36 T CA 1.057 63.216 62.100 0.098 0.000 1.144 36 T CB -0.173 68.833 68.868 0.230 0.000 0.866 36 T HN -0.067 nan 8.240 nan 0.000 0.434 37 V N 1.614 121.499 119.914 -0.048 0.000 2.255 37 V HA -0.220 3.900 4.120 -0.000 0.000 0.247 37 V C 2.506 178.401 176.094 -0.333 0.000 1.051 37 V CA 1.821 64.012 62.300 -0.181 0.000 1.018 37 V CB -0.631 31.048 31.823 -0.240 0.000 0.641 37 V HN 0.543 nan 8.190 nan 0.000 0.445 38 E N -0.144 119.885 120.200 -0.286 0.000 2.023 38 E HA -0.302 4.048 4.350 -0.000 0.000 0.196 38 E C 2.267 178.808 176.600 -0.098 0.000 1.003 38 E CA 1.647 57.914 56.400 -0.221 0.000 0.809 38 E CB -0.216 29.445 29.700 -0.065 0.000 0.755 38 E HN 0.360 nan 8.360 nan 0.000 0.449 39 K N 1.073 121.442 120.400 -0.051 0.000 2.063 39 K HA -0.127 4.193 4.320 -0.000 0.000 0.208 39 K C 1.852 178.430 176.600 -0.038 0.000 1.048 39 K CA 1.172 57.446 56.287 -0.022 0.000 0.928 39 K CB -0.243 32.256 32.500 -0.000 0.000 0.713 39 K HN 0.098 nan 8.250 nan 0.000 0.442 40 I N 0.061 120.599 120.570 -0.053 0.000 2.252 40 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 40 I C 2.223 178.311 176.117 -0.049 0.000 1.102 40 I CA 1.118 62.373 61.300 -0.076 0.000 1.385 40 I CB -0.415 37.549 38.000 -0.060 0.000 1.064 40 I HN 0.217 nan 8.210 nan 0.000 0.414 41 A N 0.556 123.346 122.820 -0.050 0.000 1.940 41 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 41 A C 2.130 179.757 177.584 0.071 0.000 1.176 41 A CA 1.854 53.911 52.037 0.032 0.000 0.631 41 A CB -0.539 18.485 19.000 0.040 0.000 0.814 41 A HN 0.497 nan 8.150 nan 0.000 0.446 42 E N -1.470 118.756 120.200 0.043 0.000 2.385 42 E HA 0.036 4.385 4.350 -0.000 0.000 0.194 42 E C 0.467 177.078 176.600 0.018 0.000 1.013 42 E CA -0.252 56.176 56.400 0.047 0.000 0.866 42 E CB -0.112 29.616 29.700 0.046 0.000 0.832 42 E HN 0.501 nan 8.360 nan 0.000 0.500 43 C N 2.591 121.887 119.300 -0.007 0.000 2.592 43 C HA 0.000 4.460 4.460 -0.000 0.000 0.408 43 C C 2.119 177.098 174.990 -0.018 0.000 1.436 43 C CA 0.680 59.682 59.018 -0.027 0.000 1.595 43 C CB -0.545 27.156 27.740 -0.066 0.000 2.487 43 C HN 0.468 nan 8.230 nan 0.000 0.610 44 T N 2.745 117.291 114.554 -0.013 0.000 3.107 44 T HA 0.289 4.639 4.350 -0.000 0.000 0.249 44 T C 1.007 175.697 174.700 -0.017 0.000 1.096 44 T CA 0.503 62.598 62.100 -0.007 0.000 1.012 44 T CB 0.147 69.014 68.868 -0.001 0.000 0.977 44 T HN 0.847 nan 8.240 nan 0.000 0.527 45 G N 1.629 110.411 108.800 -0.030 0.000 3.271 45 G HA2 0.629 4.589 3.960 -0.000 0.000 0.174 45 G HA3 0.629 4.589 3.960 -0.000 0.000 0.174 45 G C -0.624 174.244 174.900 -0.052 0.000 1.385 45 G CA -0.879 44.199 45.100 -0.036 0.000 0.979 45 G HN 0.672 nan 8.290 nan 0.000 0.610 46 K N -1.349 119.010 120.400 -0.068 0.000 2.466 46 K HA 0.672 4.992 4.320 -0.000 0.000 0.260 46 K C -1.439 175.084 176.600 -0.129 0.000 1.011 46 K CA -0.890 55.342 56.287 -0.090 0.000 0.871 46 K CB 2.120 34.582 32.500 -0.063 0.000 1.404 46 K HN 0.277 nan 8.250 nan 0.000 0.450 47 I N 1.972 122.435 120.570 -0.178 0.000 2.321 47 I HA 0.207 4.377 4.170 -0.000 0.000 0.291 47 I C -0.831 175.202 176.117 -0.140 0.000 0.998 47 I CA -1.147 60.012 61.300 -0.234 0.000 1.227 47 I CB 1.787 39.502 38.000 -0.475 0.000 1.368 47 I HN 0.266 nan 8.210 nan 0.000 0.466 48 V N 7.608 127.451 119.914 -0.117 0.000 2.370 48 V HA 0.397 4.517 4.120 -0.000 0.000 0.283 48 V C -0.049 175.985 176.094 -0.100 0.000 1.023 48 V CA -0.615 61.629 62.300 -0.094 0.000 0.857 48 V CB 1.732 33.499 31.823 -0.094 0.000 0.985 48 V HN 0.401 nan 8.190 nan 0.000 0.443 49 V N 3.755 123.620 119.914 -0.081 0.000 2.495 49 V HA 0.912 5.032 4.120 -0.000 0.000 0.298 49 V C 0.172 176.168 176.094 -0.163 0.000 1.031 49 V CA -0.518 61.740 62.300 -0.069 0.000 0.871 49 V CB 1.672 33.507 31.823 0.021 0.000 0.988 49 V HN 0.982 nan 8.190 nan 0.000 0.432 50 A N 2.948 125.670 122.820 -0.164 0.000 2.414 50 A HA 1.044 5.364 4.320 -0.000 0.000 0.306 50 A C -0.078 177.486 177.584 -0.033 0.000 1.054 50 A CA -0.086 51.797 52.037 -0.257 0.000 0.724 50 A CB 2.068 20.909 19.000 -0.265 0.000 1.267 50 A HN 1.450 nan 8.150 nan 0.000 0.418 51 G N -0.625 108.224 108.800 0.080 0.000 2.601 51 G HA2 0.516 4.476 3.960 -0.000 0.000 0.291 51 G HA3 0.516 4.476 3.960 -0.000 0.000 0.291 51 G C -1.295 173.715 174.900 0.184 0.000 1.456 51 G CA -0.376 44.804 45.100 0.133 0.000 0.804 51 G HN 1.006 nan 8.290 nan 0.000 0.499 52 C N 0.349 119.720 119.300 0.118 0.000 2.376 52 C HA 0.929 5.389 4.460 -0.000 0.000 0.335 52 C C 1.536 176.579 174.990 0.087 0.000 1.229 52 C CA 0.937 60.018 59.018 0.106 0.000 1.867 52 C CB 0.419 28.200 27.740 0.070 0.000 2.319 52 C HN 2.008 nan 8.230 nan 0.000 0.515 53 G N 3.353 112.199 108.800 0.076 0.000 2.651 53 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.315 53 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.315 53 G C 0.984 175.907 174.900 0.038 0.000 1.258 53 G CA 0.965 46.094 45.100 0.050 0.000 1.002 53 G HN 0.776 nan 8.290 nan 0.000 0.551 54 T N 0.674 115.250 114.554 0.036 0.000 2.788 54 T HA -0.045 4.305 4.350 -0.000 0.000 0.268 54 T C 2.659 177.379 174.700 0.033 0.000 1.044 54 T CA 2.214 64.331 62.100 0.028 0.000 1.139 54 T CB -0.433 68.455 68.868 0.034 0.000 0.867 54 T HN 0.531 nan 8.240 nan 0.000 0.454 55 S N 1.081 116.812 115.700 0.052 0.000 2.399 55 S HA -0.036 4.434 4.470 -0.000 0.000 0.231 55 S C 2.457 177.107 174.600 0.083 0.000 1.022 55 S CA 1.055 59.293 58.200 0.063 0.000 0.983 55 S CB -0.800 62.442 63.200 0.070 0.000 0.803 55 S HN 0.688 nan 8.310 nan 0.000 0.480 56 G N 1.030 109.894 108.800 0.107 0.000 2.408 56 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.217 56 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.217 56 G C 1.406 176.265 174.900 -0.068 0.000 1.150 56 G CA 0.832 46.025 45.100 0.155 0.000 0.776 56 G HN 0.438 nan 8.290 nan 0.000 0.542 57 V N 1.513 121.386 119.914 -0.070 0.000 2.358 57 V HA -0.092 4.028 4.120 -0.000 0.000 0.246 57 V C 3.313 179.363 176.094 -0.072 0.000 1.047 57 V CA 1.826 64.061 62.300 -0.108 0.000 1.035 57 V CB -0.825 30.957 31.823 -0.068 0.000 0.658 57 V HN 0.456 nan 8.190 nan 0.000 0.452 58 A N 0.320 123.125 122.820 -0.024 0.000 1.892 58 A HA -0.217 4.102 4.320 -0.000 0.000 0.218 58 A C 2.456 180.020 177.584 -0.033 0.000 1.188 58 A CA 2.416 54.442 52.037 -0.017 0.000 0.631 58 A CB -0.902 18.102 19.000 0.008 0.000 0.822 58 A HN 0.590 nan 8.150 nan 0.000 0.447 59 A N -0.240 122.588 122.820 0.014 0.000 1.883 59 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 59 A C 2.102 179.730 177.584 0.073 0.000 1.186 59 A CA 1.968 54.057 52.037 0.086 0.000 0.624 59 A CB -0.492 18.714 19.000 0.343 0.000 0.822 59 A HN 0.576 nan 8.150 nan 0.000 0.444 60 K N -0.579 119.780 120.400 -0.069 0.000 2.147 60 K HA -0.126 4.194 4.320 -0.000 0.000 0.205 60 K C 2.184 178.769 176.600 -0.024 0.000 1.049 60 K CA 1.229 57.444 56.287 -0.120 0.000 0.936 60 K CB -0.075 32.242 32.500 -0.305 0.000 0.722 60 K HN 0.244 nan 8.250 nan 0.000 0.446 61 K N 1.153 121.531 120.400 -0.036 0.000 2.025 61 K HA -0.098 4.222 4.320 -0.000 0.000 0.207 61 K C 2.043 178.633 176.600 -0.018 0.000 1.049 61 K CA 1.169 57.448 56.287 -0.014 0.000 0.933 61 K CB -0.225 32.257 32.500 -0.030 0.000 0.714 61 K HN -0.012 nan 8.250 nan 0.000 0.438 62 L N 0.763 121.940 121.223 -0.077 0.000 2.013 62 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 62 L C 2.539 179.425 176.870 0.025 0.000 1.073 62 L CA 1.233 55.969 54.840 -0.172 0.000 0.753 62 L CB -1.044 40.896 42.059 -0.199 0.000 0.890 62 L HN -0.084 nan 8.230 nan 0.000 0.432 63 V N -0.974 119.022 119.914 0.136 0.000 2.287 63 V HA -0.379 3.741 4.120 -0.000 0.000 0.248 63 V C 2.522 178.697 176.094 0.135 0.000 1.053 63 V CA 2.206 64.619 62.300 0.189 0.000 1.027 63 V CB -0.752 31.173 31.823 0.169 0.000 0.646 63 V HN 0.601 nan 8.190 nan 0.000 0.447 64 H N 0.483 119.567 119.070 0.024 0.000 2.267 64 H HA -0.158 4.397 4.556 -0.001 0.000 0.297 64 H C 2.433 177.768 175.328 0.011 0.000 1.080 64 H CA 2.341 58.392 56.048 0.006 0.000 1.278 64 H CB -0.255 29.498 29.762 -0.015 0.000 1.365 64 H HN 0.366 nan 8.280 nan 0.000 0.489 65 S N -0.391 115.282 115.700 -0.045 0.000 2.383 65 S HA -0.089 4.381 4.470 -0.000 0.000 0.227 65 S C 1.884 176.400 174.600 -0.140 0.000 1.026 65 S CA 1.009 59.136 58.200 -0.121 0.000 0.981 65 S CB -0.359 62.785 63.200 -0.093 0.000 0.818 65 S HN 0.298 nan 8.310 nan 0.000 0.472 66 F N 2.714 122.627 119.950 -0.062 0.000 2.102 66 F HA -0.061 4.465 4.527 -0.001 0.000 0.298 66 F C 2.332 178.068 175.800 -0.108 0.000 1.105 66 F CA 0.680 58.638 58.000 -0.070 0.000 1.239 66 F CB -0.863 38.108 39.000 -0.049 0.000 0.991 66 F HN 0.178 nan 8.300 nan 0.000 0.474 67 N N -0.436 118.302 118.700 0.064 0.000 2.166 67 N HA -0.179 4.561 4.740 -0.000 0.000 0.186 67 N C 1.945 177.397 175.510 -0.096 0.000 1.019 67 N CA 1.532 54.560 53.050 -0.038 0.000 0.856 67 N CB -0.851 37.587 38.487 -0.082 0.000 0.993 67 N HN 0.261 nan 8.380 nan 0.000 0.426 68 C N 0.943 120.149 119.300 -0.158 0.000 2.419 68 C HA -0.052 4.408 4.460 -0.000 0.000 0.281 68 C C 2.212 177.207 174.990 0.008 0.000 1.336 68 C CA 0.195 59.183 59.018 -0.050 0.000 1.770 68 C CB -1.147 26.598 27.740 0.007 0.000 1.929 68 C HN 0.500 nan 8.230 nan 0.000 0.509 69 I N -2.234 118.221 120.570 -0.191 0.000 3.884 69 I HA 0.298 4.468 4.170 -0.000 0.000 0.330 69 I C 0.210 176.088 176.117 -0.399 0.000 1.451 69 I CA 0.298 61.184 61.300 -0.689 0.000 1.165 69 I CB -0.410 37.269 38.000 -0.536 0.000 1.097 69 I HN 0.009 nan 8.210 nan 0.000 0.404 70 E N 1.782 121.952 120.200 -0.050 0.000 2.513 70 E HA -0.163 4.187 4.350 -0.000 0.000 0.257 70 E C -0.558 176.064 176.600 0.037 0.000 1.098 70 E CA 0.419 56.861 56.400 0.071 0.000 0.752 70 E CB -0.951 28.887 29.700 0.231 0.000 1.324 70 E HN 0.612 nan 8.360 nan 0.000 0.403 71 R N 0.362 120.876 120.500 0.024 0.000 2.423 71 R HA 0.281 4.621 4.340 -0.000 0.000 0.293 71 R C -2.471 173.821 176.300 -0.013 0.000 1.196 71 R CA -2.051 54.052 56.100 0.005 0.000 1.262 71 R CB 0.830 31.151 30.300 0.035 0.000 1.116 71 R HN -0.078 nan 8.270 nan 0.000 0.566 72 P HA -0.026 nan 4.420 nan 0.000 0.261 72 P C -0.826 176.444 177.300 -0.050 0.000 1.173 72 P CA 0.434 63.518 63.100 -0.026 0.000 0.760 72 P CB 0.718 32.403 31.700 -0.026 0.000 0.783 73 A N 2.700 125.511 122.820 -0.014 0.000 2.549 73 A HA 0.704 5.023 4.320 -0.000 0.000 0.297 73 A C -0.860 176.742 177.584 0.030 0.000 1.061 73 A CA -0.566 51.466 52.037 -0.008 0.000 0.690 73 A CB 1.676 20.708 19.000 0.054 0.000 1.287 73 A HN 0.402 nan 8.150 nan 0.000 0.402 74 V N -0.911 119.020 119.914 0.028 0.000 2.841 74 V HA 0.847 4.967 4.120 -0.000 0.000 0.310 74 V C -0.825 175.325 176.094 0.093 0.000 1.090 74 V CA -0.852 61.484 62.300 0.060 0.000 0.930 74 V CB 1.504 33.340 31.823 0.022 0.000 1.014 74 V HN 1.262 nan 8.190 nan 0.000 0.425 75 F N 4.796 124.742 119.950 -0.005 0.000 2.410 75 F HA 0.742 5.268 4.527 -0.002 0.000 0.348 75 F C -0.414 175.380 175.800 -0.010 0.000 1.106 75 F CA -0.886 57.108 58.000 -0.008 0.000 1.163 75 F CB 1.561 40.559 39.000 -0.002 0.000 1.129 75 F HN 0.689 nan 8.300 nan 0.000 0.516 76 L N 6.625 127.364 121.223 -0.807 0.000 2.276 76 L HA 0.399 4.739 4.340 -0.000 0.000 0.286 76 L C -0.384 175.927 176.870 -0.931 0.000 1.024 76 L CA -0.036 54.437 54.840 -0.612 0.000 0.826 76 L CB 0.798 42.642 42.059 -0.360 0.000 1.211 76 L HN 0.639 nan 8.230 nan 0.000 0.422 77 T N 8.049 122.297 114.554 -0.509 0.000 2.738 77 T HA 0.173 4.523 4.350 -0.000 0.000 0.293 77 T C -1.753 172.874 174.700 -0.123 0.000 0.913 77 T CA -0.641 61.339 62.100 -0.200 0.000 1.103 77 T CB 0.824 69.760 68.868 0.112 0.000 0.880 77 T HN 0.495 nan 8.240 nan 0.000 0.526 78 P HA -0.146 nan 4.420 nan 0.000 0.216 78 P C 1.689 178.995 177.300 0.010 0.000 1.150 78 P CA 0.892 63.960 63.100 -0.053 0.000 0.843 78 P CB 0.028 31.712 31.700 -0.027 0.000 0.787 79 S N -1.924 113.807 115.700 0.052 0.000 2.481 79 S HA -0.092 4.378 4.470 -0.000 0.000 0.231 79 S C 1.387 176.074 174.600 0.145 0.000 0.996 79 S CA 1.052 59.313 58.200 0.101 0.000 0.942 79 S CB -0.764 62.484 63.200 0.079 0.000 0.768 79 S HN 0.110 nan 8.310 nan 0.000 0.520 80 D N 1.700 122.152 120.400 0.088 0.000 2.323 80 D HA 0.323 4.963 4.640 -0.000 0.000 0.218 80 D C 2.291 178.629 176.300 0.063 0.000 0.973 80 D CA 0.947 55.001 54.000 0.089 0.000 0.890 80 D CB -0.661 40.168 40.800 0.048 0.000 1.011 80 D HN 0.433 nan 8.370 nan 0.000 0.499 81 A N 1.450 124.269 122.820 -0.003 0.000 1.896 81 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 81 A C 2.318 179.867 177.584 -0.058 0.000 1.206 81 A CA 2.725 54.734 52.037 -0.047 0.000 0.647 81 A CB -1.083 17.866 19.000 -0.086 0.000 0.828 81 A HN 0.254 nan 8.150 nan 0.000 0.455 82 V N -3.775 116.083 119.914 -0.094 0.000 3.510 82 V HA 0.042 4.161 4.120 -0.000 0.000 0.270 82 V C 1.107 176.974 176.094 -0.379 0.000 1.201 82 V CA 1.710 63.880 62.300 -0.216 0.000 1.166 82 V CB -1.442 30.228 31.823 -0.256 0.000 0.825 82 V HN 0.627 nan 8.190 nan 0.000 0.484 83 H N 0.640 119.699 119.070 -0.018 0.000 2.472 83 H HA 0.622 5.178 4.556 0.000 0.000 0.287 83 H C 1.434 176.754 175.328 -0.014 0.000 1.112 83 H CA 0.430 56.470 56.048 -0.013 0.000 1.021 83 H CB 0.702 30.459 29.762 -0.009 0.000 1.635 83 H HN 0.526 nan 8.280 nan 0.000 0.559 84 G N -0.061 108.760 108.800 0.035 0.000 2.316 84 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.203 84 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.203 84 G C 1.539 176.441 174.900 0.002 0.000 0.999 84 G CA 0.392 45.502 45.100 0.017 0.000 0.649 84 G HN 0.463 nan 8.290 nan 0.000 0.489 85 T N 0.153 114.708 114.554 0.002 0.000 3.072 85 T HA 0.279 4.629 4.350 -0.000 0.000 0.266 85 T C 2.326 177.005 174.700 -0.035 0.000 1.127 85 T CA 1.129 63.221 62.100 -0.014 0.000 1.107 85 T CB -0.101 68.759 68.868 -0.013 0.000 0.910 85 T HN 0.352 nan 8.240 nan 0.000 0.513 86 L N 0.949 122.147 121.223 -0.042 0.000 2.349 86 L HA 0.067 4.407 4.340 -0.000 0.000 0.220 86 L C 2.885 179.732 176.870 -0.039 0.000 1.130 86 L CA 0.921 55.731 54.840 -0.050 0.000 0.791 86 L CB -0.756 41.270 42.059 -0.054 0.000 0.918 86 L HN 0.500 nan 8.230 nan 0.000 0.444 87 G N -0.909 107.874 108.800 -0.029 0.000 2.479 87 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.220 87 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.220 87 G C 1.600 176.485 174.900 -0.025 0.000 1.115 87 G CA 0.761 45.847 45.100 -0.023 0.000 0.757 87 G HN 0.268 nan 8.290 nan 0.000 0.560 88 V N -0.128 119.768 119.914 -0.030 0.000 2.759 88 V HA 0.139 4.259 4.120 -0.000 0.000 0.256 88 V C 1.146 177.218 176.094 -0.037 0.000 1.080 88 V CA 0.453 62.734 62.300 -0.031 0.000 1.101 88 V CB -0.199 31.603 31.823 -0.035 0.000 0.698 88 V HN 0.272 nan 8.190 nan 0.000 0.477 89 L N 1.566 122.764 121.223 -0.042 0.000 2.290 89 L HA 0.435 4.775 4.340 -0.000 0.000 0.284 89 L C -0.137 176.712 176.870 -0.036 0.000 1.078 89 L CA 0.621 55.434 54.840 -0.045 0.000 0.815 89 L CB 0.901 42.930 42.059 -0.051 0.000 1.162 89 L HN 0.223 nan 8.230 nan 0.000 0.435 90 Q N 2.619 122.399 119.800 -0.034 0.000 2.496 90 Q HA 0.238 4.578 4.340 -0.000 0.000 0.286 90 Q C 0.289 176.273 176.000 -0.026 0.000 1.103 90 Q CA -0.800 54.987 55.803 -0.027 0.000 0.813 90 Q CB 1.615 30.338 28.738 -0.024 0.000 1.444 90 Q HN 0.493 nan 8.270 nan 0.000 0.443 91 K N 1.347 121.734 120.400 -0.021 0.000 2.059 91 K HA -0.197 4.123 4.320 -0.000 0.000 0.212 91 K C 1.044 177.632 176.600 -0.019 0.000 1.050 91 K CA 2.088 58.365 56.287 -0.018 0.000 0.927 91 K CB 0.070 32.562 32.500 -0.013 0.000 0.714 91 K HN 0.575 nan 8.250 nan 0.000 0.447 92 E N 0.535 120.723 120.200 -0.020 0.000 2.511 92 E HA -0.028 4.322 4.350 -0.000 0.000 0.196 92 E C -0.372 176.208 176.600 -0.033 0.000 1.066 92 E CA -0.014 56.373 56.400 -0.022 0.000 0.871 92 E CB 0.056 29.746 29.700 -0.018 0.000 0.863 92 E HN 0.388 nan 8.360 nan 0.000 0.520 93 D N 0.308 120.685 120.400 -0.039 0.000 2.387 93 D HA 0.272 4.912 4.640 -0.000 0.000 0.251 93 D C 0.051 176.317 176.300 -0.057 0.000 1.141 93 D CA -0.180 53.787 54.000 -0.055 0.000 0.987 93 D CB 1.265 42.031 40.800 -0.056 0.000 1.116 93 D HN -0.061 nan 8.370 nan 0.000 0.491 94 I N 1.444 121.967 120.570 -0.080 0.000 2.382 94 I HA 0.129 4.299 4.170 -0.000 0.000 0.285 94 I C -0.703 175.363 176.117 -0.084 0.000 1.007 94 I CA -0.922 60.331 61.300 -0.078 0.000 1.142 94 I CB 1.452 39.388 38.000 -0.106 0.000 1.289 94 I HN -0.008 nan 8.210 nan 0.000 0.453 95 L N 8.742 129.929 121.223 -0.059 0.000 2.265 95 L HA 0.514 4.854 4.340 -0.000 0.000 0.288 95 L C -0.555 176.285 176.870 -0.049 0.000 1.058 95 L CA 0.144 54.947 54.840 -0.061 0.000 0.809 95 L CB 0.608 42.637 42.059 -0.051 0.000 1.179 95 L HN 0.383 nan 8.230 nan 0.000 0.429 96 I N 6.762 127.290 120.570 -0.070 0.000 2.354 96 I HA 0.293 4.463 4.170 -0.000 0.000 0.286 96 I C -0.738 175.343 176.117 -0.059 0.000 1.007 96 I CA -0.481 60.779 61.300 -0.065 0.000 1.167 96 I CB 1.141 39.057 38.000 -0.139 0.000 1.320 96 I HN 0.432 nan 8.210 nan 0.000 0.458 97 L N 7.428 128.641 121.223 -0.016 0.000 2.272 97 L HA 0.536 4.876 4.340 -0.000 0.000 0.289 97 L C -0.311 176.572 176.870 0.021 0.000 1.032 97 L CA -0.503 54.333 54.840 -0.006 0.000 0.810 97 L CB 1.332 43.395 42.059 0.006 0.000 1.205 97 L HN 0.492 nan 8.230 nan 0.000 0.422 98 I N 2.872 123.451 120.570 0.015 0.000 2.307 98 I HA 0.277 4.447 4.170 -0.000 0.000 0.289 98 I C 0.097 176.251 176.117 0.061 0.000 1.021 98 I CA 0.056 61.381 61.300 0.042 0.000 1.224 98 I CB 1.533 39.543 38.000 0.017 0.000 1.376 98 I HN 0.513 nan 8.210 nan 0.000 0.470 99 S N 5.909 121.657 115.700 0.081 0.000 2.720 99 S HA 0.222 4.692 4.470 -0.000 0.000 0.278 99 S C 0.581 175.237 174.600 0.092 0.000 1.172 99 S CA -0.789 57.456 58.200 0.075 0.000 1.019 99 S CB 1.420 64.656 63.200 0.059 0.000 1.049 99 S HN 0.763 nan 8.310 nan 0.000 0.483 100 K N 3.574 124.025 120.400 0.086 0.000 2.020 100 K HA -0.094 4.226 4.320 -0.000 0.000 0.212 100 K C 1.797 178.450 176.600 0.088 0.000 1.050 100 K CA 2.151 58.493 56.287 0.093 0.000 0.929 100 K CB -0.805 31.743 32.500 0.079 0.000 0.714 100 K HN 0.752 nan 8.250 nan 0.000 0.443 101 G N -0.989 107.852 108.800 0.067 0.000 2.421 101 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.217 101 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.217 101 G C 1.042 175.971 174.900 0.048 0.000 1.143 101 G CA 0.847 45.979 45.100 0.054 0.000 0.784 101 G HN 0.628 nan 8.290 nan 0.000 0.541 102 G N -0.188 108.643 108.800 0.052 0.000 2.176 102 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.253 102 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.253 102 G C 0.764 175.675 174.900 0.017 0.000 0.979 102 G CA 0.483 45.607 45.100 0.041 0.000 0.641 102 G HN 0.492 nan 8.290 nan 0.000 0.530 103 N N 0.428 119.138 118.700 0.016 0.000 2.238 103 N HA 0.122 4.862 4.740 -0.000 0.000 0.235 103 N C 0.174 175.689 175.510 0.010 0.000 1.209 103 N CA 0.280 53.334 53.050 0.007 0.000 0.879 103 N CB 0.668 39.156 38.487 0.002 0.000 1.136 103 N HN 0.269 nan 8.380 nan 0.000 0.517 104 T N 0.420 114.984 114.554 0.017 0.000 2.758 104 T HA 0.034 4.384 4.350 -0.000 0.000 0.281 104 T C 1.650 176.355 174.700 0.010 0.000 0.963 104 T CA 0.244 62.355 62.100 0.018 0.000 1.201 104 T CB 0.888 69.772 68.868 0.027 0.000 0.906 104 T HN 0.293 nan 8.240 nan 0.000 0.528 105 G N 3.404 112.208 108.800 0.007 0.000 2.469 105 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.219 105 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.219 105 G C 1.367 176.266 174.900 -0.002 0.000 1.150 105 G CA 0.638 45.739 45.100 0.001 0.000 0.763 105 G HN 0.667 nan 8.290 nan 0.000 0.561 106 E N 0.100 120.302 120.200 0.004 0.000 2.153 106 E HA -0.025 4.325 4.350 -0.000 0.000 0.194 106 E C 2.511 179.103 176.600 -0.014 0.000 0.988 106 E CA 0.591 56.990 56.400 -0.000 0.000 0.811 106 E CB -0.178 29.530 29.700 0.013 0.000 0.746 106 E HN 0.476 nan 8.360 nan 0.000 0.466 107 L N -0.277 120.940 121.223 -0.010 0.000 2.202 107 L HA 0.021 4.361 4.340 -0.000 0.000 0.205 107 L C 2.138 178.996 176.870 -0.020 0.000 1.083 107 L CA 0.396 55.224 54.840 -0.019 0.000 0.790 107 L CB -0.313 41.741 42.059 -0.008 0.000 0.942 107 L HN 0.142 nan 8.230 nan 0.000 0.452 108 L N 0.244 121.459 121.223 -0.014 0.000 2.127 108 L HA -0.204 4.136 4.340 -0.000 0.000 0.211 108 L C 2.004 178.860 176.870 -0.024 0.000 1.089 108 L CA 0.919 55.749 54.840 -0.016 0.000 0.757 108 L CB -0.708 41.344 42.059 -0.013 0.000 0.899 108 L HN 0.399 nan 8.230 nan 0.000 0.434 109 N N 0.271 118.954 118.700 -0.029 0.000 2.453 109 N HA -0.085 4.655 4.740 -0.000 0.000 0.183 109 N C 1.720 177.201 175.510 -0.047 0.000 1.041 109 N CA 0.946 53.972 53.050 -0.039 0.000 0.900 109 N CB -0.070 38.390 38.487 -0.046 0.000 0.961 109 N HN 0.407 nan 8.380 nan 0.000 0.443 110 L N -0.229 120.967 121.223 -0.046 0.000 2.509 110 L HA 0.181 4.521 4.340 -0.000 0.000 0.222 110 L C 1.807 178.652 176.870 -0.041 0.000 1.123 110 L CA 0.146 54.956 54.840 -0.051 0.000 0.856 110 L CB -0.077 41.947 42.059 -0.060 0.000 0.985 110 L HN 0.038 nan 8.230 nan 0.000 0.456 111 I N 0.686 121.236 120.570 -0.032 0.000 2.202 111 I HA -0.144 4.026 4.170 -0.000 0.000 0.242 111 I C -0.208 175.894 176.117 -0.025 0.000 1.091 111 I CA 1.214 62.499 61.300 -0.025 0.000 1.368 111 I CB -1.354 36.634 38.000 -0.019 0.000 1.058 111 I HN 0.182 nan 8.210 nan 0.000 0.410 112 P HA -0.197 nan 4.420 nan 0.000 0.215 112 P C 1.539 178.823 177.300 -0.027 0.000 1.157 112 P CA 1.958 65.043 63.100 -0.025 0.000 0.874 112 P CB -0.034 31.650 31.700 -0.028 0.000 0.790 113 A N -1.084 121.717 122.820 -0.033 0.000 1.902 113 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 113 A C 2.500 180.065 177.584 -0.031 0.000 1.181 113 A CA 1.850 53.867 52.037 -0.034 0.000 0.623 113 A CB -1.856 17.119 19.000 -0.041 0.000 0.818 113 A HN 0.308 nan 8.150 nan 0.000 0.443 114 C N -0.298 118.984 119.300 -0.031 0.000 2.413 114 C HA -0.110 4.350 4.460 -0.000 0.000 0.276 114 C C 2.712 177.690 174.990 -0.020 0.000 1.236 114 C CA 1.630 60.632 59.018 -0.027 0.000 1.735 114 C CB -0.938 26.786 27.740 -0.025 0.000 2.031 114 C HN 0.519 nan 8.230 nan 0.000 0.474 115 K N 0.095 120.485 120.400 -0.017 0.000 2.057 115 K HA -0.082 4.237 4.320 -0.000 0.000 0.206 115 K C 2.010 178.602 176.600 -0.013 0.000 1.050 115 K CA 1.952 58.231 56.287 -0.013 0.000 0.935 115 K CB -1.270 31.223 32.500 -0.012 0.000 0.715 115 K HN 0.547 nan 8.250 nan 0.000 0.439 116 T N 1.767 116.311 114.554 -0.016 0.000 2.684 116 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 116 T C 1.830 176.520 174.700 -0.015 0.000 1.036 116 T CA 1.496 63.587 62.100 -0.016 0.000 1.148 116 T CB -0.058 68.799 68.868 -0.018 0.000 0.863 116 T HN 0.265 nan 8.240 nan 0.000 0.436 117 K N 0.163 120.552 120.400 -0.018 0.000 2.365 117 K HA 0.143 4.463 4.320 -0.000 0.000 0.199 117 K C 1.587 178.178 176.600 -0.015 0.000 1.045 117 K CA 0.585 56.861 56.287 -0.018 0.000 0.962 117 K CB -0.063 32.423 32.500 -0.023 0.000 0.759 117 K HN 0.433 nan 8.250 nan 0.000 0.469 118 G N 1.100 109.892 108.800 -0.013 0.000 2.148 118 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.254 118 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.254 118 G C 0.013 174.907 174.900 -0.011 0.000 0.981 118 G CA 0.283 45.377 45.100 -0.010 0.000 0.670 118 G HN 0.280 nan 8.290 nan 0.000 0.528 119 S N 0.253 115.944 115.700 -0.015 0.000 2.584 119 S HA 0.482 4.952 4.470 -0.000 0.000 0.270 119 S C 0.793 175.386 174.600 -0.011 0.000 1.346 119 S CA 0.421 58.609 58.200 -0.019 0.000 1.018 119 S CB 1.007 64.191 63.200 -0.027 0.000 0.899 119 S HN 0.427 nan 8.310 nan 0.000 0.542 120 T N 2.650 117.197 114.554 -0.012 0.000 2.794 120 T HA 0.297 4.647 4.350 -0.000 0.000 0.296 120 T C -0.351 174.351 174.700 0.004 0.000 0.949 120 T CA -0.305 61.796 62.100 0.001 0.000 1.101 120 T CB 0.199 69.068 68.868 0.001 0.000 0.905 120 T HN 0.323 nan 8.240 nan 0.000 0.516 121 L N 5.845 127.081 121.223 0.022 0.000 2.280 121 L HA 0.561 4.900 4.340 -0.000 0.000 0.287 121 L C -0.839 176.072 176.870 0.069 0.000 1.023 121 L CA -0.436 54.422 54.840 0.031 0.000 0.819 121 L CB 0.415 42.490 42.059 0.027 0.000 1.212 121 L HN 0.591 nan 8.230 nan 0.000 0.420 122 I N 5.062 125.679 120.570 0.077 0.000 2.312 122 I HA 0.394 4.564 4.170 -0.000 0.000 0.290 122 I C 0.661 176.871 176.117 0.154 0.000 1.008 122 I CA -0.487 60.898 61.300 0.142 0.000 1.226 122 I CB 1.474 39.565 38.000 0.152 0.000 1.371 122 I HN 0.783 nan 8.210 nan 0.000 0.468 123 G N 6.293 115.232 108.800 0.232 0.000 2.428 123 G HA2 0.479 4.439 3.960 -0.000 0.000 0.320 123 G HA3 0.479 4.439 3.960 -0.000 0.000 0.320 123 G C -0.474 174.642 174.900 0.361 0.000 1.098 123 G CA -0.253 44.995 45.100 0.247 0.000 0.984 123 G HN 0.376 nan 8.290 nan 0.000 0.444 124 V N 2.773 122.848 119.914 0.268 0.000 2.318 124 V HA 0.668 4.788 4.120 -0.000 0.000 0.271 124 V C 0.465 176.724 176.094 0.276 0.000 1.030 124 V CA -0.257 62.229 62.300 0.309 0.000 0.844 124 V CB 0.483 32.432 31.823 0.210 0.000 1.015 124 V HN 0.811 nan 8.190 nan 0.000 0.460 125 T N 2.170 116.935 114.554 0.351 0.000 2.786 125 T HA 0.281 4.631 4.350 -0.000 0.000 0.316 125 T C 0.670 175.561 174.700 0.319 0.000 1.503 125 T CA 0.065 62.336 62.100 0.285 0.000 1.019 125 T CB 2.127 71.135 68.868 0.233 0.000 1.415 125 T HN 0.814 nan 8.240 nan 0.000 0.496 126 E N 1.547 121.879 120.200 0.220 0.000 2.318 126 E HA 0.038 4.388 4.350 -0.000 0.000 0.193 126 E C 0.372 177.096 176.600 0.206 0.000 0.998 126 E CA 0.033 56.550 56.400 0.194 0.000 0.859 126 E CB 0.108 29.884 29.700 0.127 0.000 0.812 126 E HN 0.318 nan 8.360 nan 0.000 0.492 127 N N 2.201 120.999 118.700 0.164 0.000 2.462 127 N HA 0.098 4.838 4.740 -0.000 0.000 0.242 127 N C -1.728 173.771 175.510 -0.018 0.000 1.010 127 N CA -2.491 50.606 53.050 0.079 0.000 0.939 127 N CB 1.569 40.078 38.487 0.037 0.000 1.127 127 N HN -0.052 nan 8.380 nan 0.000 0.509 128 P HA -0.012 nan 4.420 nan 0.000 0.226 128 P C -0.169 176.958 177.300 -0.289 0.000 1.153 128 P CA 0.880 63.802 63.100 -0.297 0.000 0.777 128 P CB 0.580 32.293 31.700 0.021 0.000 0.794 129 D N -0.154 120.163 120.400 -0.139 0.000 2.339 129 D HA 0.005 4.645 4.640 -0.000 0.000 0.217 129 D C 1.004 177.243 176.300 -0.100 0.000 1.050 129 D CA 0.357 54.295 54.000 -0.103 0.000 0.856 129 D CB 0.057 40.827 40.800 -0.050 0.000 0.922 129 D HN 0.274 nan 8.370 nan 0.000 0.518 130 S N -0.431 115.198 115.700 -0.119 0.000 2.593 130 S HA 0.131 4.600 4.470 -0.000 0.000 0.269 130 S C 1.671 176.214 174.600 -0.095 0.000 1.334 130 S CA -0.761 57.390 58.200 -0.083 0.000 1.015 130 S CB 1.911 65.079 63.200 -0.054 0.000 0.912 130 S HN -0.126 nan 8.310 nan 0.000 0.541 131 V N 1.974 121.854 119.914 -0.057 0.000 2.343 131 V HA -0.180 3.940 4.120 -0.000 0.000 0.247 131 V C 2.280 178.345 176.094 -0.048 0.000 1.051 131 V CA 1.974 64.246 62.300 -0.048 0.000 1.036 131 V CB -1.025 30.781 31.823 -0.028 0.000 0.654 131 V HN 0.855 nan 8.190 nan 0.000 0.451 132 I N 0.299 120.848 120.570 -0.034 0.000 2.179 132 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 132 I C 2.670 178.767 176.117 -0.034 0.000 1.088 132 I CA 1.541 62.836 61.300 -0.008 0.000 1.357 132 I CB -0.600 37.418 38.000 0.030 0.000 1.051 132 I HN 0.303 nan 8.210 nan 0.000 0.409 133 A N 0.917 123.649 122.820 -0.147 0.000 1.858 133 A HA -0.237 4.082 4.320 -0.000 0.000 0.216 133 A C 2.317 179.712 177.584 -0.316 0.000 1.190 133 A CA 1.791 53.566 52.037 -0.437 0.000 0.617 133 A CB -0.488 17.988 19.000 -0.874 0.000 0.827 133 A HN 0.323 nan 8.150 nan 0.000 0.443 134 K N -0.544 119.727 120.400 -0.216 0.000 2.097 134 K HA -0.092 4.228 4.320 -0.000 0.000 0.205 134 K C 1.777 178.343 176.600 -0.058 0.000 1.050 134 K CA 1.305 57.516 56.287 -0.126 0.000 0.938 134 K CB -0.064 32.378 32.500 -0.097 0.000 0.718 134 K HN 0.393 nan 8.250 nan 0.000 0.442 135 E N 0.516 120.692 120.200 -0.040 0.000 2.299 135 E HA 0.024 4.374 4.350 -0.000 0.000 0.193 135 E C 0.412 177.021 176.600 0.014 0.000 0.998 135 E CA 0.135 56.528 56.400 -0.011 0.000 0.851 135 E CB 0.041 29.734 29.700 -0.011 0.000 0.795 135 E HN 0.214 nan 8.360 nan 0.000 0.492 136 A N 1.934 124.774 122.820 0.034 0.000 2.498 136 A HA -0.024 4.296 4.320 -0.000 0.000 0.239 136 A C 0.807 178.443 177.584 0.086 0.000 1.068 136 A CA -0.040 52.046 52.037 0.082 0.000 0.766 136 A CB 0.320 19.415 19.000 0.159 0.000 1.003 136 A HN -0.061 nan 8.150 nan 0.000 0.497 137 D N 0.993 121.441 120.400 0.080 0.000 2.149 137 D HA 0.005 4.645 4.640 -0.000 0.000 0.201 137 D C 0.199 176.561 176.300 0.102 0.000 0.972 137 D CA 1.509 55.553 54.000 0.073 0.000 0.835 137 D CB 0.112 40.944 40.800 0.052 0.000 0.966 137 D HN 0.565 nan 8.370 nan 0.000 0.476 138 I N 1.404 122.056 120.570 0.137 0.000 2.420 138 I HA 0.113 4.283 4.170 -0.000 0.000 0.282 138 I C -0.718 175.563 176.117 0.273 0.000 1.019 138 I CA -0.975 60.430 61.300 0.174 0.000 1.130 138 I CB 1.529 39.628 38.000 0.166 0.000 1.262 138 I HN -0.237 nan 8.210 nan 0.000 0.454 139 F N 8.086 128.097 119.950 0.101 0.000 2.444 139 F HA 0.315 4.841 4.527 -0.001 0.000 0.360 139 F C -0.947 174.940 175.800 0.145 0.000 1.106 139 F CA -0.968 57.100 58.000 0.114 0.000 1.170 139 F CB 0.434 39.473 39.000 0.064 0.000 1.113 139 F HN 0.272 nan 8.300 nan 0.000 0.521 140 F N 10.058 129.964 119.950 -0.073 0.000 2.310 140 F HA 0.499 5.027 4.527 0.001 0.000 0.365 140 F C -2.417 173.174 175.800 -0.349 0.000 1.080 140 F CA -3.270 54.603 58.000 -0.212 0.000 1.187 140 F CB 0.220 39.242 39.000 0.037 0.000 1.465 140 F HN 0.326 nan 8.300 nan 0.000 0.496 141 P HA 0.179 nan 4.420 nan 0.000 0.276 141 P C -1.096 176.134 177.300 -0.117 0.000 1.230 141 P CA 0.080 62.907 63.100 -0.454 0.000 0.776 141 P CB 2.277 33.600 31.700 -0.628 0.000 0.888 142 V N 2.344 122.311 119.914 0.087 0.000 2.891 142 V HA 0.646 4.766 4.120 -0.000 0.000 0.304 142 V C -1.027 175.135 176.094 0.113 0.000 1.171 142 V CA -0.188 62.181 62.300 0.115 0.000 0.943 142 V CB 2.179 34.144 31.823 0.236 0.000 1.037 142 V HN 0.918 nan 8.190 nan 0.000 0.427 143 S N 4.910 120.657 115.700 0.079 0.000 2.615 143 S HA 0.912 5.382 4.470 -0.000 0.000 0.269 143 S C -0.985 173.651 174.600 0.060 0.000 1.161 143 S CA -0.179 58.066 58.200 0.076 0.000 0.817 143 S CB 1.558 64.800 63.200 0.071 0.000 1.131 143 S HN 2.097 nan 8.310 nan 0.000 0.467 144 V N -0.715 119.234 119.914 0.058 0.000 2.876 144 V HA 0.838 4.958 4.120 -0.000 0.000 0.312 144 V C 0.646 176.767 176.094 0.045 0.000 1.085 144 V CA -0.084 62.245 62.300 0.049 0.000 0.945 144 V CB 1.453 33.308 31.823 0.053 0.000 1.017 144 V HN 1.383 nan 8.190 nan 0.000 0.428 145 S N 1.051 116.774 115.700 0.038 0.000 2.503 145 S HA 0.309 4.779 4.470 -0.000 0.000 0.217 145 S C 0.451 175.072 174.600 0.034 0.000 0.999 145 S CA 0.347 58.567 58.200 0.034 0.000 0.914 145 S CB -0.144 63.073 63.200 0.028 0.000 0.782 145 S HN 0.903 nan 8.310 nan 0.000 0.520 146 K N 1.162 121.583 120.400 0.036 0.000 2.589 146 K HA 0.244 4.564 4.320 -0.000 0.000 0.253 146 K C -1.790 174.832 176.600 0.037 0.000 0.974 146 K CA -0.245 56.062 56.287 0.034 0.000 0.835 146 K CB 1.313 33.831 32.500 0.029 0.000 1.272 146 K HN -0.043 nan 8.250 nan 0.000 0.444 147 E N 4.800 125.023 120.200 0.037 0.000 2.227 147 E HA 0.140 4.490 4.350 -0.000 0.000 0.282 147 E C -1.835 174.778 176.600 0.021 0.000 1.015 147 E CA -1.999 54.422 56.400 0.035 0.000 0.823 147 E CB 1.463 31.188 29.700 0.042 0.000 1.081 147 E HN 0.449 nan 8.360 nan 0.000 0.396 148 P HA -0.102 nan 4.420 nan 0.000 0.226 148 P C 0.209 177.485 177.300 -0.040 0.000 1.153 148 P CA 0.635 63.731 63.100 -0.008 0.000 0.777 148 P CB 0.254 31.953 31.700 -0.002 0.000 0.794 149 D N 0.990 121.362 120.400 -0.048 0.000 2.362 149 D HA 0.031 4.671 4.640 -0.000 0.000 0.242 149 D C -1.448 174.785 176.300 -0.112 0.000 1.132 149 D CA -1.447 52.487 54.000 -0.110 0.000 0.907 149 D CB 1.148 41.873 40.800 -0.125 0.000 1.195 149 D HN 0.024 nan 8.370 nan 0.000 0.429 150 P HA -0.111 nan 4.420 nan 0.000 0.220 150 P C 1.099 178.419 177.300 0.034 0.000 1.148 150 P CA 0.762 63.786 63.100 -0.127 0.000 0.803 150 P CB -0.059 31.521 31.700 -0.201 0.000 0.782 151 F N -0.856 119.094 119.950 0.000 0.000 2.615 151 F HA 0.157 4.684 4.527 -0.001 0.000 0.297 151 F C 1.331 177.135 175.800 0.007 0.000 1.124 151 F CA -0.598 57.404 58.000 0.003 0.000 1.451 151 F CB -1.697 37.305 39.000 0.004 0.000 1.103 151 F HN -0.014 nan 8.300 nan 0.000 0.569 155 A N 0.701 123.554 122.820 0.055 0.000 2.872 155 A HA -0.280 4.040 4.320 -0.000 0.000 0.273 155 A C 1.449 179.062 177.584 0.049 0.000 1.442 155 A CA 1.534 53.604 52.037 0.054 0.000 0.801 155 A CB -2.404 16.630 19.000 0.057 0.000 1.031 155 A HN 0.631 nan 8.150 nan 0.000 0.582 156 T N -2.667 111.913 114.554 0.044 0.000 2.701 156 T HA 0.148 4.498 4.350 -0.000 0.000 0.263 156 T C 2.029 176.761 174.700 0.054 0.000 1.040 156 T CA 1.744 63.871 62.100 0.045 0.000 1.147 156 T CB -0.778 68.114 68.868 0.041 0.000 0.865 156 T HN 1.700 nan 8.240 nan 0.000 0.426 157 A N 2.398 125.251 122.820 0.055 0.000 1.902 157 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 157 A C 2.757 180.377 177.584 0.061 0.000 1.181 157 A CA 2.452 54.524 52.037 0.059 0.000 0.623 157 A CB -1.216 17.817 19.000 0.055 0.000 0.818 157 A HN 0.761 nan 8.150 nan 0.000 0.443 158 S N -0.406 115.331 115.700 0.062 0.000 2.368 158 S HA -0.088 4.382 4.470 -0.000 0.000 0.225 158 S C 1.273 175.918 174.600 0.075 0.000 1.030 158 S CA 1.343 59.585 58.200 0.071 0.000 0.999 158 S CB -1.226 62.017 63.200 0.072 0.000 0.844 158 S HN 0.479 nan 8.310 nan 0.000 0.459 162 V N 1.521 121.516 119.914 0.135 0.000 2.307 162 V HA -0.215 3.905 4.120 -0.000 0.000 0.245 162 V C 2.401 178.619 176.094 0.207 0.000 1.045 162 V CA 2.347 64.762 62.300 0.191 0.000 1.024 162 V CB -0.732 31.180 31.823 0.150 0.000 0.651 162 V HN 0.592 nan 8.190 nan 0.000 0.449 163 I N 0.476 121.118 120.570 0.120 0.000 2.163 163 I HA -0.274 3.896 4.170 -0.000 0.000 0.243 163 I C 2.687 178.860 176.117 0.092 0.000 1.085 163 I CA 1.648 63.001 61.300 0.088 0.000 1.347 163 I CB -0.632 37.392 38.000 0.041 0.000 1.044 163 I HN 0.306 nan 8.210 nan 0.000 0.408 164 A N 0.050 122.915 122.820 0.075 0.000 1.902 164 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 164 A C 2.486 180.101 177.584 0.052 0.000 1.181 164 A CA 2.188 54.255 52.037 0.051 0.000 0.623 164 A CB -0.748 18.276 19.000 0.039 0.000 0.818 164 A HN 0.390 nan 8.150 nan 0.000 0.443 165 S N -0.798 114.953 115.700 0.086 0.000 2.359 165 S HA -0.150 4.320 4.470 -0.000 0.000 0.224 165 S C 1.587 176.120 174.600 -0.112 0.000 1.035 165 S CA 1.762 59.991 58.200 0.047 0.000 1.018 165 S CB -0.527 62.777 63.200 0.172 0.000 0.876 165 S HN 0.569 nan 8.310 nan 0.000 0.448 166 F N 1.732 121.657 119.950 -0.041 0.000 2.293 166 F HA 0.000 4.528 4.527 0.001 0.000 0.297 166 F C 2.181 177.883 175.800 -0.163 0.000 1.089 166 F CA 0.562 58.479 58.000 -0.139 0.000 1.377 166 F CB -0.432 38.425 39.000 -0.238 0.000 1.051 166 F HN 0.081 nan 8.300 nan 0.000 0.511 167 D N 0.431 120.845 120.400 0.023 0.000 2.133 167 D HA -0.211 4.429 4.640 -0.000 0.000 0.195 167 D C 2.366 178.648 176.300 -0.029 0.000 0.997 167 D CA 1.570 55.556 54.000 -0.022 0.000 0.840 167 D CB -0.582 40.216 40.800 -0.003 0.000 0.947 167 D HN 0.248 nan 8.370 nan 0.000 0.452 168 A N 0.481 123.286 122.820 -0.025 0.000 1.902 168 A HA -0.128 4.191 4.320 -0.000 0.000 0.217 168 A C 2.565 180.132 177.584 -0.029 0.000 1.181 168 A CA 1.232 53.254 52.037 -0.025 0.000 0.623 168 A CB -0.730 18.255 19.000 -0.025 0.000 0.818 168 A HN 0.150 nan 8.150 nan 0.000 0.443 169 V N 0.194 120.076 119.914 -0.052 0.000 2.295 169 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 169 V C 2.430 178.531 176.094 0.013 0.000 1.049 169 V CA 2.153 64.437 62.300 -0.026 0.000 1.024 169 V CB -0.669 31.123 31.823 -0.051 0.000 0.648 169 V HN 0.577 nan 8.190 nan 0.000 0.447 170 I N -0.530 120.022 120.570 -0.029 0.000 2.179 170 I HA -0.194 3.976 4.170 -0.000 0.000 0.242 170 I C 2.362 178.469 176.117 -0.016 0.000 1.088 170 I CA 1.175 62.445 61.300 -0.050 0.000 1.357 170 I CB -0.381 37.497 38.000 -0.203 0.000 1.051 170 I HN 0.132 nan 8.210 nan 0.000 0.409 171 V N -0.000 119.905 119.914 -0.014 0.000 2.343 171 V HA -0.350 3.770 4.120 -0.000 0.000 0.247 171 V C 2.588 178.702 176.094 0.033 0.000 1.051 171 V CA 1.916 64.220 62.300 0.008 0.000 1.036 171 V CB -0.578 31.247 31.823 0.003 0.000 0.654 171 V HN 0.653 nan 8.190 nan 0.000 0.451 172 C N -0.562 118.758 119.300 0.032 0.000 2.429 172 C HA -0.014 4.446 4.460 -0.000 0.000 0.277 172 C C 1.717 176.769 174.990 0.103 0.000 1.262 172 C CA 0.020 59.074 59.018 0.060 0.000 1.733 172 C CB -1.105 26.657 27.740 0.038 0.000 2.010 172 C HN 0.419 nan 8.230 nan 0.000 0.483 179 Y N 1.816 122.156 120.300 0.066 0.000 2.511 179 Y HA 0.349 4.898 4.550 -0.001 0.000 0.332 179 Y C 0.754 176.691 175.900 0.062 0.000 1.177 179 Y CA 0.329 58.477 58.100 0.079 0.000 1.422 179 Y CB 0.437 38.958 38.460 0.102 0.000 1.271 179 Y HN 0.270 nan 8.280 nan 0.000 0.550 180 T N 2.060 116.359 114.554 -0.425 0.000 2.945 180 T HA 0.369 4.719 4.350 -0.000 0.000 0.286 180 T C 0.697 175.160 174.700 -0.396 0.000 1.025 180 T CA -0.969 60.952 62.100 -0.299 0.000 1.039 180 T CB 1.736 70.501 68.868 -0.173 0.000 1.068 180 T HN 0.722 nan 8.240 nan 0.000 0.497 181 K N 0.174 120.458 120.400 -0.194 0.000 2.209 181 K HA -0.101 4.218 4.320 -0.000 0.000 0.204 181 K C 2.140 178.717 176.600 -0.039 0.000 1.048 181 K CA 1.259 57.477 56.287 -0.116 0.000 0.940 181 K CB -0.036 32.408 32.500 -0.093 0.000 0.729 181 K HN 0.809 nan 8.250 nan 0.000 0.451 182 E N 1.285 121.443 120.200 -0.070 0.000 2.072 182 E HA -0.226 4.124 4.350 -0.000 0.000 0.191 182 E C 1.931 178.516 176.600 -0.026 0.000 0.985 182 E CA 1.185 57.567 56.400 -0.029 0.000 0.801 182 E CB 0.189 29.869 29.700 -0.032 0.000 0.750 182 E HN 0.292 nan 8.360 nan 0.000 0.452 183 Q N -0.427 119.305 119.800 -0.114 0.000 2.050 183 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 183 Q C 2.020 178.042 176.000 0.037 0.000 0.980 183 Q CA 1.600 57.349 55.803 -0.090 0.000 0.840 183 Q CB -0.258 28.333 28.738 -0.246 0.000 0.898 183 Q HN 0.321 nan 8.270 nan 0.000 0.424 184 F N 1.469 121.326 119.950 -0.156 0.000 2.126 184 F HA -0.279 4.250 4.527 0.002 0.000 0.299 184 F C 2.534 178.441 175.800 0.177 0.000 1.096 184 F CA 1.744 59.821 58.000 0.128 0.000 1.255 184 F CB -0.354 38.655 39.000 0.014 0.000 0.997 184 F HN 0.077 nan 8.300 nan 0.000 0.479 185 S N -0.542 115.318 115.700 0.267 0.000 2.399 185 S HA -0.153 4.317 4.470 -0.000 0.000 0.231 185 S C 1.987 176.633 174.600 0.077 0.000 1.022 185 S CA 1.343 59.650 58.200 0.178 0.000 0.983 185 S CB -1.234 62.049 63.200 0.138 0.000 0.803 185 S HN 0.209 nan 8.310 nan 0.000 0.480 186 V N 3.169 123.113 119.914 0.050 0.000 2.343 186 V HA -0.099 4.021 4.120 -0.000 0.000 0.247 186 V C 2.414 178.496 176.094 -0.020 0.000 1.051 186 V CA 1.954 64.265 62.300 0.018 0.000 1.036 186 V CB -0.878 30.956 31.823 0.019 0.000 0.654 186 V HN 0.822 nan 8.190 nan 0.000 0.451 187 I N -3.163 117.375 120.570 -0.053 0.000 3.793 187 I HA 0.136 4.306 4.170 -0.000 0.000 0.315 187 I C 0.894 176.771 176.117 -0.401 0.000 1.275 187 I CA 0.778 61.967 61.300 -0.184 0.000 1.214 187 I CB -0.232 37.661 38.000 -0.178 0.000 1.018 187 I HN 0.317 nan 8.210 nan 0.000 0.439 188 H N 3.056 121.968 119.070 -0.264 0.000 2.471 188 H HA 0.320 4.877 4.556 0.001 0.000 0.234 188 H C -1.565 173.716 175.328 -0.079 0.000 1.388 188 H CA -0.911 54.988 56.048 -0.247 0.000 1.198 188 H CB 0.444 29.885 29.762 -0.534 0.000 1.714 188 H HN 0.352 nan 8.280 nan 0.000 0.536 189 P HA 0.056 nan 4.420 nan 0.000 0.233 189 P C 0.943 178.268 177.300 0.042 0.000 1.167 189 P CA 0.806 63.926 63.100 0.035 0.000 0.770 189 P CB 0.959 32.663 31.700 0.008 0.000 0.837 190 G N -0.471 108.353 108.800 0.040 0.000 2.829 190 G HA2 0.042 4.002 3.960 -0.000 0.000 0.628 190 G HA3 0.042 4.002 3.960 -0.000 0.000 0.628 190 G C 0.176 175.090 174.900 0.022 0.000 1.412 190 G CA -0.737 44.389 45.100 0.042 0.000 0.864 190 G HN 0.480 nan 8.290 nan 0.000 0.544 191 G N 0.000 108.813 108.800 0.021 0.000 5.446 191 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 191 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 191 G CA 0.000 45.108 45.100 0.013 0.000 0.502 191 G HN 0.000 nan 8.290 nan 0.000 0.925