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 2zkq_1_c DATA FIRST_RESID 2 DATA SEQUENCE AVQISKKRKF VADGIFKAEL NEFLTRELAE DGYSGVEVRV TPTRTEIIIL DATA SEQUENCE ATRTQNVLGE KGRRIRELTA VVQKRFGFPE GSVELYAEKV ATRGLCAIAQ DATA SEQUENCE AESLRYKLLG GLAVRRACYG VLRFIMESGA KGCEVVVSGK LRGQRAKSMK DATA SEQUENCE FVDGLMIHSG DPVNYYVDTA VRHVLLRQGV LGIKVKIMLP WD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.625 177.584 0.068 0.000 1.274 2 A CA 0.000 52.074 52.037 0.061 0.000 0.836 2 A CB 0.000 19.039 19.000 0.065 0.000 0.831 3 V N 3.875 123.826 119.914 0.061 0.000 2.347 3 V HA 0.741 4.861 4.120 -0.000 0.000 0.280 3 V C 0.004 176.137 176.094 0.065 0.000 1.021 3 V CA 0.024 62.360 62.300 0.060 0.000 0.847 3 V CB 1.123 32.973 31.823 0.046 0.000 0.990 3 V HN 1.063 nan 8.190 nan 0.000 0.444 4 Q N 4.350 124.196 119.800 0.077 0.000 2.391 4 Q HA 0.531 4.871 4.340 -0.000 0.000 0.279 4 Q C -1.128 174.921 176.000 0.082 0.000 1.028 4 Q CA -1.004 54.844 55.803 0.075 0.000 0.836 4 Q CB 2.247 31.031 28.738 0.078 0.000 1.414 4 Q HN 0.469 nan 8.270 nan 0.000 0.397 5 I N 2.580 123.190 120.570 0.068 0.000 2.752 5 I HA 0.005 4.175 4.170 -0.000 0.000 0.289 5 I C 0.039 176.215 176.117 0.097 0.000 1.197 5 I CA 0.999 62.340 61.300 0.069 0.000 1.432 5 I CB 0.900 38.931 38.000 0.052 0.000 1.359 5 I HN 0.876 nan 8.210 nan 0.000 0.571 6 S N 7.285 123.049 115.700 0.107 0.000 2.553 6 S HA 0.007 4.477 4.470 -0.000 0.000 0.271 6 S C 0.157 174.834 174.600 0.128 0.000 1.362 6 S CA 0.081 58.369 58.200 0.147 0.000 1.010 6 S CB 0.388 63.646 63.200 0.097 0.000 0.865 6 S HN 0.552 nan 8.310 nan 0.000 0.543 7 K N 0.693 121.192 120.400 0.167 0.000 2.652 7 K HA 0.172 4.492 4.320 -0.000 0.000 0.249 7 K C 0.741 177.425 176.600 0.139 0.000 0.986 7 K CA -0.577 55.783 56.287 0.121 0.000 0.867 7 K CB 0.580 33.139 32.500 0.097 0.000 1.201 7 K HN 0.618 nan 8.250 nan 0.000 0.450 8 K N 3.350 123.804 120.400 0.091 0.000 2.063 8 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 8 K C 1.206 177.860 176.600 0.090 0.000 1.048 8 K CA 1.143 57.477 56.287 0.078 0.000 0.928 8 K CB 0.020 32.546 32.500 0.043 0.000 0.713 8 K HN 0.460 nan 8.250 nan 0.000 0.442 9 R N 1.287 121.832 120.500 0.074 0.000 2.062 9 R HA -0.090 4.250 4.340 -0.000 0.000 0.231 9 R C 1.647 177.990 176.300 0.071 0.000 1.136 9 R CA 1.957 58.094 56.100 0.062 0.000 0.948 9 R CB -0.196 30.131 30.300 0.046 0.000 0.845 9 R HN 0.423 nan 8.270 nan 0.000 0.430 10 K N -0.466 119.979 120.400 0.074 0.000 2.618 10 K HA 0.091 4.411 4.320 -0.000 0.000 0.207 10 K C 0.850 177.468 176.600 0.031 0.000 1.058 10 K CA -0.200 56.113 56.287 0.043 0.000 1.086 10 K CB 0.064 32.573 32.500 0.015 0.000 0.827 10 K HN -0.060 nan 8.250 nan 0.000 0.481 11 F N 1.403 121.361 119.950 0.014 0.000 2.120 11 F HA -0.266 4.261 4.527 -0.000 0.000 0.300 11 F C 1.586 177.393 175.800 0.011 0.000 1.095 11 F CA 1.628 59.638 58.000 0.017 0.000 1.249 11 F CB -0.086 38.924 39.000 0.015 0.000 0.995 11 F HN -0.069 nan 8.300 nan 0.000 0.480 12 V N 0.678 120.644 119.914 0.086 0.000 2.250 12 V HA -0.415 3.705 4.120 -0.000 0.000 0.250 12 V C 2.741 178.755 176.094 -0.132 0.000 1.060 12 V CA 2.216 64.526 62.300 0.017 0.000 1.030 12 V CB -1.786 30.069 31.823 0.054 0.000 0.643 12 V HN 0.523 nan 8.190 nan 0.000 0.445 13 A N -0.449 122.291 122.820 -0.133 0.000 1.873 13 A HA -0.234 4.086 4.320 -0.000 0.000 0.215 13 A C 2.060 179.520 177.584 -0.206 0.000 1.186 13 A CA 1.949 53.873 52.037 -0.188 0.000 0.616 13 A CB -0.667 18.238 19.000 -0.159 0.000 0.823 13 A HN 0.562 nan 8.150 nan 0.000 0.442 14 D N -0.351 119.922 120.400 -0.212 0.000 2.097 14 D HA -0.095 4.545 4.640 -0.000 0.000 0.195 14 D C 2.115 178.296 176.300 -0.200 0.000 0.989 14 D CA 1.570 55.482 54.000 -0.146 0.000 0.827 14 D CB -0.711 39.988 40.800 -0.169 0.000 0.966 14 D HN 0.431 nan 8.370 nan 0.000 0.456 15 G N 1.081 109.580 108.800 -0.503 0.000 2.421 15 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.216 15 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.216 15 G C 1.687 176.479 174.900 -0.181 0.000 1.171 15 G CA 0.526 45.368 45.100 -0.431 0.000 0.775 15 G HN 0.236 nan 8.290 nan 0.000 0.543 16 I N -0.177 120.303 120.570 -0.150 0.000 2.163 16 I HA -0.091 4.079 4.170 -0.000 0.000 0.243 16 I C 2.322 178.401 176.117 -0.063 0.000 1.085 16 I CA 0.917 62.164 61.300 -0.088 0.000 1.347 16 I CB -0.431 37.518 38.000 -0.084 0.000 1.044 16 I HN 0.169 nan 8.210 nan 0.000 0.408 17 F N 2.396 122.219 119.950 -0.211 0.000 2.069 17 F HA -0.294 4.233 4.527 -0.000 0.000 0.298 17 F C 2.553 178.327 175.800 -0.043 0.000 1.113 17 F CA 2.566 60.472 58.000 -0.156 0.000 1.214 17 F CB -0.851 38.023 39.000 -0.209 0.000 0.978 17 F HN 0.240 nan 8.300 nan 0.000 0.474 18 K N 0.641 120.922 120.400 -0.199 0.000 2.044 18 K HA -0.181 4.139 4.320 -0.000 0.000 0.210 18 K C 2.155 178.642 176.600 -0.187 0.000 1.049 18 K CA 1.809 57.968 56.287 -0.213 0.000 0.927 18 K CB -1.029 31.428 32.500 -0.071 0.000 0.713 18 K HN 0.246 nan 8.250 nan 0.000 0.443 19 A N 1.697 124.439 122.820 -0.130 0.000 1.877 19 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 19 A C 2.112 179.624 177.584 -0.119 0.000 1.186 19 A CA 1.658 53.637 52.037 -0.096 0.000 0.620 19 A CB -0.490 18.470 19.000 -0.066 0.000 0.822 19 A HN 0.423 nan 8.150 nan 0.000 0.443 20 E N 0.228 120.351 120.200 -0.127 0.000 2.070 20 E HA -0.189 4.160 4.350 -0.000 0.000 0.197 20 E C 2.112 178.703 176.600 -0.016 0.000 1.004 20 E CA 1.199 57.556 56.400 -0.070 0.000 0.805 20 E CB -0.555 29.164 29.700 0.032 0.000 0.744 20 E HN 0.682 nan 8.360 nan 0.000 0.451 21 L N 0.623 121.745 121.223 -0.168 0.000 2.017 21 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 21 L C 2.128 178.999 176.870 0.002 0.000 1.073 21 L CA 1.442 56.235 54.840 -0.078 0.000 0.745 21 L CB -0.757 41.096 42.059 -0.344 0.000 0.894 21 L HN 0.160 nan 8.230 nan 0.000 0.432 22 N N -0.364 118.296 118.700 -0.068 0.000 2.060 22 N HA -0.230 4.510 4.740 -0.000 0.000 0.195 22 N C 1.750 177.184 175.510 -0.126 0.000 1.028 22 N CA 1.372 54.388 53.050 -0.057 0.000 0.861 22 N CB -0.065 38.404 38.487 -0.031 0.000 1.029 22 N HN 0.316 nan 8.380 nan 0.000 0.428 23 E N 0.422 120.516 120.200 -0.176 0.000 2.065 23 E HA -0.208 4.142 4.350 -0.000 0.000 0.201 23 E C 1.877 178.256 176.600 -0.369 0.000 1.016 23 E CA 1.274 57.488 56.400 -0.310 0.000 0.818 23 E CB -0.415 29.015 29.700 -0.451 0.000 0.749 23 E HN 0.416 nan 8.360 nan 0.000 0.453 24 F N 0.962 120.849 119.950 -0.105 0.000 2.075 24 F HA -0.140 4.387 4.527 -0.000 0.000 0.297 24 F C 2.593 178.316 175.800 -0.129 0.000 1.113 24 F CA 0.838 58.783 58.000 -0.092 0.000 1.218 24 F CB -0.816 38.148 39.000 -0.061 0.000 0.984 24 F HN -0.049 nan 8.300 nan 0.000 0.472 25 L N -0.084 121.166 121.223 0.045 0.000 2.043 25 L HA -0.271 4.069 4.340 -0.000 0.000 0.212 25 L C 2.674 179.326 176.870 -0.363 0.000 1.075 25 L CA 2.041 56.826 54.840 -0.092 0.000 0.752 25 L CB -1.541 40.487 42.059 -0.052 0.000 0.891 25 L HN 0.365 nan 8.230 nan 0.000 0.432 26 T N -2.410 111.842 114.554 -0.502 0.000 2.788 26 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 26 T C 1.941 176.451 174.700 -0.317 0.000 1.044 26 T CA 1.050 62.755 62.100 -0.658 0.000 1.139 26 T CB -0.155 68.434 68.868 -0.465 0.000 0.867 26 T HN 0.328 nan 8.240 nan 0.000 0.454 27 R N 0.778 121.165 120.500 -0.189 0.000 2.048 27 R HA 0.149 4.489 4.340 -0.000 0.000 0.224 27 R C 2.920 179.195 176.300 -0.042 0.000 1.163 27 R CA 1.030 57.072 56.100 -0.096 0.000 0.956 27 R CB -0.161 30.086 30.300 -0.088 0.000 0.849 27 R HN 0.342 nan 8.270 nan 0.000 0.435 28 E N 0.890 121.086 120.200 -0.006 0.000 2.160 28 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 28 E C 1.556 178.167 176.600 0.019 0.000 0.991 28 E CA 1.146 57.565 56.400 0.031 0.000 0.810 28 E CB 0.057 29.805 29.700 0.078 0.000 0.742 28 E HN 0.183 nan 8.360 nan 0.000 0.466 29 L N -0.016 121.206 121.223 -0.001 0.000 2.628 29 L HA 0.198 4.538 4.340 -0.000 0.000 0.229 29 L C 1.890 178.788 176.870 0.046 0.000 1.137 29 L CA 0.207 55.062 54.840 0.024 0.000 0.909 29 L CB -0.157 41.926 42.059 0.041 0.000 1.137 29 L HN -0.052 nan 8.230 nan 0.000 0.470 30 A N 0.612 123.447 122.820 0.025 0.000 1.873 30 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 30 A C 1.411 179.054 177.584 0.098 0.000 1.193 30 A CA 1.363 53.440 52.037 0.066 0.000 0.629 30 A CB -0.617 18.412 19.000 0.048 0.000 0.826 30 A HN 0.590 nan 8.150 nan 0.000 0.447 31 E N -0.169 120.082 120.200 0.085 0.000 1.842 31 E HA 0.264 4.614 4.350 -0.000 0.000 0.278 31 E C -0.953 175.683 176.600 0.060 0.000 1.171 31 E CA 0.563 57.017 56.400 0.090 0.000 1.127 31 E CB -0.205 29.561 29.700 0.111 0.000 1.100 31 E HN 0.569 nan 8.360 nan 0.000 0.456 32 D N 1.155 121.590 120.400 0.059 0.000 2.058 32 D HA 0.122 4.762 4.640 -0.000 0.000 0.537 32 D C 0.571 176.891 176.300 0.033 0.000 0.886 32 D CA 0.144 54.167 54.000 0.039 0.000 1.044 32 D CB 0.672 41.505 40.800 0.055 0.000 1.478 32 D HN 0.463 nan 8.370 nan 0.000 0.480 33 G N 1.679 110.514 108.800 0.058 0.000 2.248 33 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.263 33 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.263 33 G C -0.162 174.770 174.900 0.052 0.000 1.082 33 G CA -0.095 45.030 45.100 0.042 0.000 0.863 33 G HN 0.400 nan 8.290 nan 0.000 0.495 34 Y N 0.971 121.273 120.300 0.004 0.000 2.849 34 Y HA 0.279 4.829 4.550 -0.000 0.000 0.362 34 Y C 1.065 176.969 175.900 0.007 0.000 1.320 34 Y CA 0.964 59.067 58.100 0.006 0.000 1.678 34 Y CB 0.375 38.843 38.460 0.013 0.000 1.220 34 Y HN 0.122 nan 8.280 nan 0.000 0.518 35 S N 3.451 118.842 115.700 -0.516 0.000 2.559 35 S HA 0.466 4.936 4.470 -0.000 0.000 0.226 35 S C 0.261 174.556 174.600 -0.509 0.000 1.000 35 S CA 0.154 58.091 58.200 -0.438 0.000 0.948 35 S CB 0.536 63.621 63.200 -0.192 0.000 0.870 35 S HN 1.144 nan 8.310 nan 0.000 0.497 36 G N 0.596 108.973 108.800 -0.705 0.000 2.378 36 G HA2 0.368 4.328 3.960 -0.000 0.000 0.302 36 G HA3 0.368 4.328 3.960 -0.000 0.000 0.302 36 G C -1.804 173.006 174.900 -0.151 0.000 1.669 36 G CA -0.648 44.233 45.100 -0.365 0.000 0.920 36 G HN 0.040 nan 8.290 nan 0.000 0.697 37 V N 2.856 122.788 119.914 0.030 0.000 2.325 37 V HA 0.391 4.511 4.120 -0.000 0.000 0.280 37 V C 0.071 176.211 176.094 0.077 0.000 1.016 37 V CA -0.874 61.497 62.300 0.119 0.000 0.818 37 V CB 1.262 33.216 31.823 0.218 0.000 1.019 37 V HN 0.722 nan 8.190 nan 0.000 0.434 38 E N 3.034 123.273 120.200 0.065 0.000 2.390 38 E HA 0.439 4.789 4.350 -0.000 0.000 0.261 38 E C -0.340 176.301 176.600 0.069 0.000 1.076 38 E CA -0.068 56.368 56.400 0.061 0.000 0.905 38 E CB 2.295 32.030 29.700 0.058 0.000 0.984 38 E HN 0.581 nan 8.360 nan 0.000 0.427 39 V N -0.350 119.601 119.914 0.062 0.000 2.686 39 V HA 0.654 4.774 4.120 -0.000 0.000 0.306 39 V C -0.442 175.693 176.094 0.068 0.000 1.065 39 V CA -0.998 61.343 62.300 0.068 0.000 0.894 39 V CB 1.959 33.817 31.823 0.058 0.000 1.004 39 V HN 0.550 nan 8.190 nan 0.000 0.424 40 R N 2.400 122.944 120.500 0.074 0.000 2.888 40 R HA 0.963 5.303 4.340 -0.000 0.000 0.266 40 R C -1.636 174.713 176.300 0.081 0.000 1.020 40 R CA -0.835 55.305 56.100 0.067 0.000 0.963 40 R CB 2.704 33.033 30.300 0.048 0.000 1.197 40 R HN 0.688 nan 8.270 nan 0.000 0.481 41 V N 0.309 120.265 119.914 0.070 0.000 3.049 41 V HA 0.536 4.656 4.120 -0.000 0.000 0.309 41 V C -0.053 176.070 176.094 0.049 0.000 1.148 41 V CA -0.721 61.622 62.300 0.071 0.000 0.990 41 V CB 2.179 34.051 31.823 0.081 0.000 1.039 41 V HN 1.084 nan 8.190 nan 0.000 0.430 42 T N 0.243 114.822 114.554 0.041 0.000 2.645 42 T HA 0.674 5.024 4.350 -0.000 0.000 0.273 42 T C -3.104 171.609 174.700 0.023 0.000 0.960 42 T CA -2.048 60.069 62.100 0.028 0.000 1.051 42 T CB 1.709 70.589 68.868 0.021 0.000 1.366 42 T HN 0.489 nan 8.240 nan 0.000 0.536 43 P HA 0.152 nan 4.420 nan 0.000 0.266 43 P C 0.483 177.782 177.300 -0.003 0.000 1.215 43 P CA 0.761 63.865 63.100 0.007 0.000 0.763 43 P CB -0.194 31.509 31.700 0.005 0.000 0.806 44 T N 0.178 114.725 114.554 -0.011 0.000 3.897 44 T HA -0.285 4.065 4.350 -0.000 0.000 0.353 44 T C 0.099 174.781 174.700 -0.029 0.000 0.758 44 T CA 0.881 62.958 62.100 -0.038 0.000 1.883 44 T CB -2.111 66.727 68.868 -0.051 0.000 1.849 44 T HN 0.783 nan 8.240 nan 0.000 0.791 45 R N -0.290 120.211 120.500 0.001 0.000 2.508 45 R HA 0.490 4.830 4.340 -0.000 0.000 0.283 45 R C -1.259 175.079 176.300 0.064 0.000 1.120 45 R CA -0.523 55.590 56.100 0.022 0.000 0.958 45 R CB 1.828 32.137 30.300 0.015 0.000 1.215 45 R HN 0.328 nan 8.270 nan 0.000 0.427 46 T N 2.625 117.243 114.554 0.107 0.000 2.797 46 T HA 0.124 4.474 4.350 -0.000 0.000 0.279 46 T C 0.758 175.531 174.700 0.121 0.000 0.991 46 T CA -0.598 61.601 62.100 0.164 0.000 0.979 46 T CB 1.864 70.930 68.868 0.330 0.000 0.943 46 T HN 0.679 nan 8.240 nan 0.000 0.444 47 E N 3.126 123.386 120.200 0.100 0.000 2.016 47 E HA 0.015 4.365 4.350 -0.000 0.000 0.190 47 E C 0.653 177.312 176.600 0.099 0.000 0.985 47 E CA 0.269 56.715 56.400 0.078 0.000 0.802 47 E CB 0.101 29.834 29.700 0.055 0.000 0.762 47 E HN 0.699 nan 8.360 nan 0.000 0.448 48 I N 1.376 122.009 120.570 0.104 0.000 6.248 48 I HA -0.256 3.914 4.170 -0.000 0.000 0.126 48 I C -0.837 175.361 176.117 0.135 0.000 1.387 48 I CA 0.426 61.788 61.300 0.104 0.000 2.521 48 I CB -0.026 38.028 38.000 0.091 0.000 2.602 48 I HN 0.279 nan 8.210 nan 0.000 0.294 49 I N 7.220 127.876 120.570 0.143 0.000 2.418 49 I HA 0.592 4.762 4.170 -0.000 0.000 0.287 49 I C -0.227 175.967 176.117 0.128 0.000 1.008 49 I CA -0.790 60.627 61.300 0.196 0.000 1.104 49 I CB 1.628 39.811 38.000 0.306 0.000 1.264 49 I HN 0.523 nan 8.210 nan 0.000 0.438 50 I N 7.280 127.906 120.570 0.094 0.000 2.352 50 I HA 0.275 4.445 4.170 -0.000 0.000 0.290 50 I C -0.614 175.513 176.117 0.018 0.000 1.036 50 I CA -0.642 60.708 61.300 0.084 0.000 1.336 50 I CB 0.754 38.825 38.000 0.118 0.000 1.407 50 I HN 0.534 nan 8.210 nan 0.000 0.497 51 L N 8.052 129.277 121.223 0.002 0.000 2.290 51 L HA 0.611 4.951 4.340 -0.000 0.000 0.284 51 L C 0.271 177.114 176.870 -0.044 0.000 1.078 51 L CA -0.165 54.654 54.840 -0.036 0.000 0.815 51 L CB 0.298 42.328 42.059 -0.047 0.000 1.162 51 L HN 0.698 nan 8.230 nan 0.000 0.435 52 A N 2.336 125.130 122.820 -0.045 0.000 2.475 52 A HA 0.624 4.944 4.320 -0.000 0.000 0.301 52 A C 0.814 178.376 177.584 -0.037 0.000 1.059 52 A CA -0.314 51.706 52.037 -0.028 0.000 0.710 52 A CB 1.354 20.350 19.000 -0.006 0.000 1.288 52 A HN 0.722 nan 8.150 nan 0.000 0.408 53 T N 1.004 115.539 114.554 -0.031 0.000 2.777 53 T HA -0.012 4.338 4.350 -0.000 0.000 0.266 53 T C 0.732 175.407 174.700 -0.040 0.000 1.040 53 T CA 1.169 63.247 62.100 -0.037 0.000 1.141 53 T CB -0.093 68.752 68.868 -0.038 0.000 0.868 53 T HN 0.474 nan 8.240 nan 0.000 0.444 54 R N 2.095 122.574 120.500 -0.035 0.000 2.666 54 R HA 0.288 4.628 4.340 -0.000 0.000 0.275 54 R C 1.151 177.431 176.300 -0.034 0.000 1.266 54 R CA -0.085 55.993 56.100 -0.037 0.000 1.401 54 R CB 0.244 30.520 30.300 -0.040 0.000 1.145 54 R HN 0.186 nan 8.270 nan 0.000 0.581 55 T N 0.860 115.387 114.554 -0.046 0.000 2.665 55 T HA -0.254 4.096 4.350 -0.000 0.000 0.268 55 T C 1.686 176.359 174.700 -0.045 0.000 1.035 55 T CA 1.885 63.950 62.100 -0.058 0.000 1.151 55 T CB 0.307 69.129 68.868 -0.076 0.000 0.862 55 T HN 0.421 nan 8.240 nan 0.000 0.438 56 Q N 0.812 120.590 119.800 -0.036 0.000 2.135 56 Q HA -0.088 4.252 4.340 -0.000 0.000 0.204 56 Q C 1.999 177.987 176.000 -0.020 0.000 0.981 56 Q CA 2.166 57.953 55.803 -0.028 0.000 0.856 56 Q CB -0.551 28.172 28.738 -0.025 0.000 0.902 56 Q HN 0.654 nan 8.270 nan 0.000 0.425 57 N N -1.113 117.577 118.700 -0.017 0.000 2.094 57 N HA -0.162 4.578 4.740 -0.000 0.000 0.191 57 N C 1.487 176.995 175.510 -0.002 0.000 1.023 57 N CA 1.648 54.694 53.050 -0.006 0.000 0.857 57 N CB -0.233 38.254 38.487 0.000 0.000 1.013 57 N HN 0.083 nan 8.380 nan 0.000 0.426 58 V N 0.419 120.327 119.914 -0.009 0.000 2.244 58 V HA -0.175 3.945 4.120 -0.000 0.000 0.244 58 V C 2.057 178.142 176.094 -0.014 0.000 1.042 58 V CA 1.329 63.623 62.300 -0.009 0.000 1.006 58 V CB -0.632 31.178 31.823 -0.022 0.000 0.641 58 V HN 0.171 nan 8.190 nan 0.000 0.446 59 L N 0.221 121.429 121.223 -0.024 0.000 2.012 59 L HA 0.176 4.516 4.340 -0.000 0.000 0.210 59 L C 1.353 178.216 176.870 -0.011 0.000 1.073 59 L CA 2.092 56.920 54.840 -0.021 0.000 0.748 59 L CB -1.400 40.643 42.059 -0.027 0.000 0.891 59 L HN 0.608 nan 8.230 nan 0.000 0.431 60 G N -0.867 107.927 108.800 -0.010 0.000 2.756 60 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.678 60 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.678 60 G C -0.568 174.328 174.900 -0.006 0.000 1.349 60 G CA -0.855 44.242 45.100 -0.005 0.000 0.847 60 G HN 0.082 nan 8.290 nan 0.000 0.548 61 E N 1.198 121.396 120.200 -0.004 0.000 2.417 61 E HA 0.178 4.528 4.350 -0.000 0.000 0.261 61 E C 1.402 177.999 176.600 -0.004 0.000 1.000 61 E CA 0.729 57.126 56.400 -0.004 0.000 0.919 61 E CB 0.496 30.194 29.700 -0.002 0.000 0.955 61 E HN 1.107 nan 8.360 nan 0.000 0.455 62 K N 1.209 121.607 120.400 -0.004 0.000 2.971 62 K HA -0.287 4.033 4.320 -0.000 0.000 0.265 62 K C 0.611 177.210 176.600 -0.002 0.000 1.052 62 K CA 1.157 57.443 56.287 -0.003 0.000 0.780 62 K CB -2.278 30.221 32.500 -0.002 0.000 1.214 62 K HN 0.872 nan 8.250 nan 0.000 0.478 63 G N 0.404 109.202 108.800 -0.004 0.000 2.225 63 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.264 63 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.264 63 G C 0.511 175.409 174.900 -0.003 0.000 1.060 63 G CA 0.699 45.797 45.100 -0.004 0.000 0.833 63 G HN 0.609 nan 8.290 nan 0.000 0.498 64 R N -0.405 120.093 120.500 -0.003 0.000 2.062 64 R HA 0.120 4.460 4.340 -0.000 0.000 0.229 64 R C 2.608 178.906 176.300 -0.003 0.000 1.128 64 R CA 1.265 57.363 56.100 -0.003 0.000 0.960 64 R CB -0.183 30.116 30.300 -0.002 0.000 0.855 64 R HN 0.432 nan 8.270 nan 0.000 0.432 65 R N 0.487 120.985 120.500 -0.003 0.000 2.066 65 R HA -0.097 4.243 4.340 -0.000 0.000 0.232 65 R C 2.360 178.658 176.300 -0.004 0.000 1.131 65 R CA 1.577 57.675 56.100 -0.002 0.000 0.955 65 R CB -0.391 29.910 30.300 0.000 0.000 0.851 65 R HN 0.304 nan 8.270 nan 0.000 0.432 66 I N 0.898 121.465 120.570 -0.005 0.000 2.248 66 I HA -0.361 3.809 4.170 -0.000 0.000 0.248 66 I C 2.294 178.409 176.117 -0.003 0.000 1.107 66 I CA 1.338 62.636 61.300 -0.004 0.000 1.373 66 I CB -0.045 37.952 38.000 -0.005 0.000 1.055 66 I HN 0.205 nan 8.210 nan 0.000 0.418 67 R N 0.405 120.903 120.500 -0.004 0.000 2.073 67 R HA -0.232 4.108 4.340 -0.000 0.000 0.234 67 R C 2.099 178.391 176.300 -0.013 0.000 1.134 67 R CA 1.793 57.890 56.100 -0.006 0.000 0.952 67 R CB -0.771 29.525 30.300 -0.006 0.000 0.850 67 R HN 0.548 nan 8.270 nan 0.000 0.433 68 E N 0.597 120.789 120.200 -0.013 0.000 2.058 68 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 68 E C 2.126 178.709 176.600 -0.029 0.000 0.997 68 E CA 1.271 57.660 56.400 -0.018 0.000 0.801 68 E CB -0.056 29.637 29.700 -0.011 0.000 0.746 68 E HN 0.219 nan 8.360 nan 0.000 0.450 69 L N 0.036 121.245 121.223 -0.023 0.000 1.956 69 L HA -0.232 4.108 4.340 -0.000 0.000 0.216 69 L C 2.908 179.750 176.870 -0.047 0.000 1.073 69 L CA 1.928 56.748 54.840 -0.033 0.000 0.762 69 L CB -1.369 40.682 42.059 -0.012 0.000 0.889 69 L HN 0.278 nan 8.230 nan 0.000 0.433 70 T N -0.405 114.134 114.554 -0.024 0.000 2.665 70 T HA -0.264 4.086 4.350 -0.000 0.000 0.268 70 T C 1.865 176.542 174.700 -0.038 0.000 1.035 70 T CA 1.898 63.986 62.100 -0.019 0.000 1.151 70 T CB -0.133 68.734 68.868 -0.002 0.000 0.862 70 T HN 0.452 nan 8.240 nan 0.000 0.438 71 A N 0.458 123.253 122.820 -0.041 0.000 1.858 71 A HA -0.025 4.295 4.320 -0.000 0.000 0.216 71 A C 2.627 180.169 177.584 -0.069 0.000 1.190 71 A CA 2.070 54.078 52.037 -0.049 0.000 0.617 71 A CB -1.144 17.832 19.000 -0.040 0.000 0.827 71 A HN 0.454 nan 8.150 nan 0.000 0.443 72 V N -0.232 119.630 119.914 -0.087 0.000 2.287 72 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 72 V C 2.576 178.529 176.094 -0.234 0.000 1.053 72 V CA 2.089 64.306 62.300 -0.138 0.000 1.027 72 V CB -0.960 30.777 31.823 -0.143 0.000 0.646 72 V HN 0.373 nan 8.190 nan 0.000 0.447 73 V N -0.434 119.339 119.914 -0.235 0.000 2.343 73 V HA -0.341 3.779 4.120 -0.000 0.000 0.247 73 V C 2.493 178.533 176.094 -0.089 0.000 1.051 73 V CA 2.160 64.306 62.300 -0.257 0.000 1.036 73 V CB -0.804 30.935 31.823 -0.139 0.000 0.654 73 V HN 0.593 nan 8.190 nan 0.000 0.451 74 Q N -0.316 119.461 119.800 -0.038 0.000 2.181 74 Q HA -0.234 4.106 4.340 -0.000 0.000 0.205 74 Q C 2.322 178.325 176.000 0.006 0.000 0.980 74 Q CA 1.237 57.038 55.803 -0.003 0.000 0.862 74 Q CB -0.211 28.501 28.738 -0.044 0.000 0.905 74 Q HN 0.524 nan 8.270 nan 0.000 0.429 75 K N 0.700 121.091 120.400 -0.015 0.000 2.063 75 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 75 K C 1.911 178.576 176.600 0.108 0.000 1.048 75 K CA 1.187 57.499 56.287 0.043 0.000 0.928 75 K CB -0.386 32.122 32.500 0.013 0.000 0.713 75 K HN 0.059 nan 8.250 nan 0.000 0.442 76 R N -0.206 120.336 120.500 0.070 0.000 2.096 76 R HA -0.059 4.281 4.340 -0.000 0.000 0.240 76 R C 0.333 176.898 176.300 0.443 0.000 1.139 76 R CA 1.315 57.550 56.100 0.224 0.000 0.952 76 R CB -0.081 30.336 30.300 0.196 0.000 0.854 76 R HN 0.160 nan 8.270 nan 0.000 0.436 77 F N -3.173 116.928 119.950 0.252 0.000 2.779 77 F HA 0.435 4.962 4.527 -0.000 0.000 0.316 77 F C -0.335 175.489 175.800 0.040 0.000 1.164 77 F CA -0.714 57.387 58.000 0.168 0.000 0.924 77 F CB 1.330 40.446 39.000 0.193 0.000 1.348 77 F HN 0.257 nan 8.300 nan 0.000 0.467 78 G N 2.863 110.884 108.800 -1.298 0.000 2.324 78 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.292 78 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.292 78 G C 0.360 175.030 174.900 -0.383 0.000 1.079 78 G CA 0.459 45.114 45.100 -0.742 0.000 1.026 78 G HN 0.931 nan 8.290 nan 0.000 0.506 79 F N 1.731 121.398 119.950 -0.472 0.000 2.046 79 F HA 0.079 4.606 4.527 -0.000 0.000 0.297 79 F C 0.116 175.801 175.800 -0.191 0.000 1.123 79 F CA 1.973 59.827 58.000 -0.244 0.000 1.199 79 F CB -0.842 38.049 39.000 -0.182 0.000 0.972 79 F HN 0.394 nan 8.300 nan 0.000 0.474 80 P HA -0.038 nan 4.420 nan 0.000 0.269 80 P C -0.993 176.166 177.300 -0.235 0.000 1.215 80 P CA -0.126 62.849 63.100 -0.207 0.000 0.780 80 P CB 0.160 31.806 31.700 -0.091 0.000 0.898 81 E N 1.443 121.526 120.200 -0.195 0.000 2.351 81 E HA -0.040 4.310 4.350 -0.000 0.000 0.241 81 E C 1.105 177.613 176.600 -0.153 0.000 1.243 81 E CA 0.444 56.746 56.400 -0.164 0.000 0.963 81 E CB -1.005 28.623 29.700 -0.121 0.000 1.042 81 E HN 0.638 nan 8.360 nan 0.000 0.468 82 G N 2.913 111.598 108.800 -0.192 0.000 2.432 82 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.219 82 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.219 82 G C 0.642 175.493 174.900 -0.081 0.000 1.135 82 G CA 0.246 45.245 45.100 -0.168 0.000 0.767 82 G HN 0.569 nan 8.290 nan 0.000 0.550 83 S N -1.167 114.490 115.700 -0.071 0.000 3.550 83 S HA -0.182 4.288 4.470 -0.000 0.000 0.372 83 S C 0.389 174.993 174.600 0.006 0.000 0.966 83 S CA 0.389 58.568 58.200 -0.035 0.000 1.229 83 S CB -1.530 61.647 63.200 -0.037 0.000 0.917 83 S HN 0.797 nan 8.310 nan 0.000 0.496 84 V N 1.150 121.088 119.914 0.039 0.000 2.540 84 V HA 0.228 4.348 4.120 -0.000 0.000 0.297 84 V C 0.832 176.970 176.094 0.072 0.000 1.024 84 V CA 0.166 62.525 62.300 0.099 0.000 1.105 84 V CB 1.248 33.192 31.823 0.201 0.000 0.938 84 V HN 0.575 nan 8.190 nan 0.000 0.482 85 E N 5.278 125.522 120.200 0.074 0.000 2.605 85 E HA 0.526 4.876 4.350 -0.000 0.000 0.255 85 E C -0.639 176.012 176.600 0.085 0.000 1.369 85 E CA -0.042 56.399 56.400 0.068 0.000 1.017 85 E CB 0.813 30.549 29.700 0.059 0.000 1.086 85 E HN 0.740 nan 8.360 nan 0.000 0.605 86 L N 0.891 122.173 121.223 0.099 0.000 2.506 86 L HA 0.479 4.819 4.340 -0.000 0.000 0.257 86 L C -1.812 175.180 176.870 0.203 0.000 0.964 86 L CA -0.834 54.076 54.840 0.117 0.000 0.836 86 L CB 1.406 43.509 42.059 0.074 0.000 1.384 86 L HN 0.655 nan 8.230 nan 0.000 0.410 87 Y N 2.391 122.707 120.300 0.028 0.000 2.644 87 Y HA 0.790 5.340 4.550 -0.000 0.000 0.338 87 Y C -1.255 174.660 175.900 0.026 0.000 1.119 87 Y CA -0.758 57.355 58.100 0.023 0.000 1.060 87 Y CB 2.384 40.857 38.460 0.022 0.000 1.294 87 Y HN 0.531 nan 8.280 nan 0.000 0.472 88 A N 3.443 125.706 122.820 -0.928 0.000 2.605 88 A HA 0.477 4.797 4.320 -0.000 0.000 0.293 88 A C -1.189 175.809 177.584 -0.976 0.000 1.216 88 A CA -0.611 51.023 52.037 -0.671 0.000 0.742 88 A CB 0.196 18.997 19.000 -0.331 0.000 1.170 88 A HN 0.670 nan 8.150 nan 0.000 0.443 89 E N 2.695 122.484 120.200 -0.684 0.000 2.277 89 E HA 0.452 4.802 4.350 -0.000 0.000 0.274 89 E C -0.222 176.295 176.600 -0.139 0.000 1.022 89 E CA -0.758 55.477 56.400 -0.275 0.000 0.853 89 E CB 0.922 30.669 29.700 0.078 0.000 1.086 89 E HN 0.596 nan 8.360 nan 0.000 0.397 90 K N 1.306 121.655 120.400 -0.085 0.000 2.237 90 K HA 0.260 4.580 4.320 -0.000 0.000 0.270 90 K C -0.607 175.974 176.600 -0.030 0.000 1.015 90 K CA -0.824 55.431 56.287 -0.054 0.000 0.949 90 K CB 1.155 33.629 32.500 -0.043 0.000 0.976 90 K HN 0.268 nan 8.250 nan 0.000 0.472 91 V N 2.473 122.367 119.914 -0.032 0.000 2.389 91 V HA 0.214 4.334 4.120 -0.000 0.000 0.264 91 V C 0.386 176.468 176.094 -0.020 0.000 1.049 91 V CA -0.717 61.568 62.300 -0.025 0.000 0.932 91 V CB 0.379 32.182 31.823 -0.034 0.000 1.011 91 V HN 0.937 nan 8.190 nan 0.000 0.475 92 A N 4.129 126.942 122.820 -0.011 0.000 2.546 92 A HA 0.396 4.716 4.320 -0.000 0.000 0.243 92 A C 0.858 178.437 177.584 -0.009 0.000 1.063 92 A CA 0.981 53.013 52.037 -0.009 0.000 0.757 92 A CB -0.210 18.789 19.000 -0.002 0.000 0.991 92 A HN 1.500 nan 8.150 nan 0.000 0.503 93 T N 1.227 115.774 114.554 -0.011 0.000 1.654 93 T HA -0.167 4.183 4.350 -0.000 0.000 0.631 93 T C 1.331 176.024 174.700 -0.012 0.000 0.940 93 T CA 0.971 63.066 62.100 -0.009 0.000 3.353 93 T CB -0.670 68.201 68.868 0.005 0.000 1.933 93 T HN 1.289 nan 8.240 nan 0.000 0.395 94 R N 3.451 123.935 120.500 -0.026 0.000 2.193 94 R HA -0.061 4.279 4.340 -0.000 0.000 0.229 94 R C 2.314 178.606 176.300 -0.014 0.000 1.110 94 R CA 1.964 58.047 56.100 -0.028 0.000 0.988 94 R CB -1.142 29.128 30.300 -0.050 0.000 0.871 94 R HN 0.707 nan 8.270 nan 0.000 0.458 95 G N 2.204 111.002 108.800 -0.004 0.000 2.475 95 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.220 95 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.220 95 G C 1.637 176.564 174.900 0.044 0.000 1.125 95 G CA 0.796 45.916 45.100 0.034 0.000 0.755 95 G HN 0.287 nan 8.290 nan 0.000 0.565 96 L N -0.309 120.932 121.223 0.030 0.000 2.217 96 L HA 0.105 4.445 4.340 -0.000 0.000 0.211 96 L C 1.438 178.322 176.870 0.023 0.000 1.107 96 L CA -0.258 54.600 54.840 0.031 0.000 0.783 96 L CB -0.292 41.780 42.059 0.023 0.000 0.919 96 L HN 0.227 nan 8.230 nan 0.000 0.442 97 C N 1.047 120.353 119.300 0.009 0.000 2.442 97 C HA 0.484 4.944 4.460 -0.000 0.000 0.362 97 C C 1.997 176.993 174.990 0.010 0.000 1.242 97 C CA -0.463 58.554 59.018 -0.000 0.000 1.741 97 C CB 0.110 27.839 27.740 -0.018 0.000 2.378 97 C HN 0.516 nan 8.230 nan 0.000 0.549 98 A N 5.780 128.610 122.820 0.016 0.000 1.884 98 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 98 A C 2.001 179.594 177.584 0.017 0.000 1.197 98 A CA 2.291 54.340 52.037 0.020 0.000 0.637 98 A CB -0.657 18.355 19.000 0.020 0.000 0.827 98 A HN 0.910 nan 8.150 nan 0.000 0.450 99 I N -0.410 120.166 120.570 0.010 0.000 2.145 99 I HA -0.373 3.797 4.170 -0.000 0.000 0.244 99 I C 2.993 179.127 176.117 0.028 0.000 1.075 99 I CA 1.397 62.711 61.300 0.023 0.000 1.332 99 I CB -0.460 37.556 38.000 0.027 0.000 1.033 99 I HN 0.415 nan 8.210 nan 0.000 0.410 100 A N -0.052 122.776 122.820 0.013 0.000 1.877 100 A HA -0.297 4.023 4.320 -0.000 0.000 0.216 100 A C 2.323 179.912 177.584 0.008 0.000 1.186 100 A CA 1.932 53.971 52.037 0.003 0.000 0.620 100 A CB -0.826 18.162 19.000 -0.019 0.000 0.822 100 A HN 0.535 nan 8.150 nan 0.000 0.443 101 Q N -0.435 119.374 119.800 0.015 0.000 2.077 101 Q HA -0.218 4.122 4.340 -0.000 0.000 0.206 101 Q C 2.195 178.219 176.000 0.039 0.000 0.989 101 Q CA 2.041 57.861 55.803 0.028 0.000 0.853 101 Q CB -0.404 28.358 28.738 0.040 0.000 0.907 101 Q HN 0.602 nan 8.270 nan 0.000 0.418 102 A N 0.788 123.630 122.820 0.036 0.000 1.917 102 A HA -0.287 4.033 4.320 -0.000 0.000 0.219 102 A C 1.908 179.531 177.584 0.065 0.000 1.182 102 A CA 1.869 53.927 52.037 0.036 0.000 0.633 102 A CB -0.804 18.203 19.000 0.012 0.000 0.819 102 A HN 0.665 nan 8.150 nan 0.000 0.448 103 E N -0.555 119.696 120.200 0.084 0.000 2.051 103 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 103 E C 2.259 178.989 176.600 0.217 0.000 0.991 103 E CA 1.213 57.716 56.400 0.172 0.000 0.799 103 E CB -0.190 29.597 29.700 0.145 0.000 0.748 103 E HN 0.579 nan 8.360 nan 0.000 0.449 104 S N 0.517 116.267 115.700 0.083 0.000 2.359 104 S HA -0.198 4.272 4.470 -0.000 0.000 0.222 104 S C 1.987 176.656 174.600 0.116 0.000 1.038 104 S CA 1.426 59.657 58.200 0.052 0.000 1.051 104 S CB -0.545 62.651 63.200 -0.008 0.000 0.944 104 S HN 0.431 nan 8.310 nan 0.000 0.433 105 L N 2.539 123.818 121.223 0.093 0.000 1.989 105 L HA -0.147 4.193 4.340 -0.000 0.000 0.211 105 L C 2.647 179.574 176.870 0.096 0.000 1.071 105 L CA 2.672 57.564 54.840 0.086 0.000 0.749 105 L CB -1.551 40.548 42.059 0.067 0.000 0.890 105 L HN 0.545 nan 8.230 nan 0.000 0.431 106 R N -1.204 119.355 120.500 0.098 0.000 2.112 106 R HA -0.292 4.048 4.340 -0.000 0.000 0.242 106 R C 2.270 178.598 176.300 0.045 0.000 1.137 106 R CA 2.419 58.557 56.100 0.063 0.000 0.944 106 R CB -0.922 29.412 30.300 0.057 0.000 0.857 106 R HN 0.361 nan 8.270 nan 0.000 0.435 107 Y N 1.019 121.325 120.300 0.011 0.000 2.097 107 Y HA -0.222 4.328 4.550 -0.000 0.000 0.282 107 Y C 2.541 178.445 175.900 0.008 0.000 1.152 107 Y CA 2.356 60.461 58.100 0.008 0.000 1.136 107 Y CB -0.182 38.279 38.460 0.000 0.000 0.975 107 Y HN 0.135 nan 8.280 nan 0.000 0.498 108 K N -0.539 119.966 120.400 0.174 0.000 2.020 108 K HA -0.226 4.094 4.320 -0.000 0.000 0.212 108 K C 1.896 178.529 176.600 0.054 0.000 1.050 108 K CA 1.857 58.203 56.287 0.099 0.000 0.929 108 K CB -0.612 31.937 32.500 0.082 0.000 0.714 108 K HN 0.148 nan 8.250 nan 0.000 0.443 109 L N 1.280 122.529 121.223 0.043 0.000 2.046 109 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 109 L C 2.260 179.130 176.870 -0.001 0.000 1.077 109 L CA 1.237 56.090 54.840 0.021 0.000 0.747 109 L CB -0.631 41.441 42.059 0.021 0.000 0.896 109 L HN 0.216 nan 8.230 nan 0.000 0.432 110 L N -0.641 120.566 121.223 -0.028 0.000 1.997 110 L HA -0.244 4.096 4.340 -0.000 0.000 0.216 110 L C 2.408 179.260 176.870 -0.030 0.000 1.074 110 L CA 1.949 56.753 54.840 -0.060 0.000 0.763 110 L CB -0.899 41.067 42.059 -0.154 0.000 0.890 110 L HN 0.391 nan 8.230 nan 0.000 0.434 111 G N -1.367 107.430 108.800 -0.005 0.000 2.469 111 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.219 111 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.219 111 G C 1.086 175.992 174.900 0.010 0.000 1.150 111 G CA 0.845 45.953 45.100 0.014 0.000 0.763 111 G HN 0.864 nan 8.290 nan 0.000 0.561 112 G N -1.699 107.107 108.800 0.011 0.000 2.155 112 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.135 112 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.135 112 G C 0.020 174.927 174.900 0.013 0.000 1.023 112 G CA -0.167 44.938 45.100 0.009 0.000 0.688 112 G HN 0.387 nan 8.290 nan 0.000 0.499 113 L N 1.093 122.328 121.223 0.019 0.000 2.466 113 L HA 0.704 5.044 4.340 -0.000 0.000 0.257 113 L C 1.399 178.277 176.870 0.014 0.000 1.189 113 L CA 0.426 55.277 54.840 0.019 0.000 0.813 113 L CB 0.488 42.565 42.059 0.030 0.000 1.118 113 L HN 0.561 nan 8.230 nan 0.000 0.471 114 A N 1.433 124.256 122.820 0.006 0.000 2.515 114 A HA 0.199 4.519 4.320 -0.000 0.000 0.263 114 A C 1.206 178.794 177.584 0.007 0.000 1.096 114 A CA 0.128 52.163 52.037 -0.003 0.000 0.769 114 A CB 0.122 19.108 19.000 -0.023 0.000 1.040 114 A HN 0.696 nan 8.150 nan 0.000 0.505 115 V N 3.989 123.914 119.914 0.017 0.000 2.295 115 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 115 V C 2.538 178.663 176.094 0.052 0.000 1.049 115 V CA 2.864 65.186 62.300 0.037 0.000 1.024 115 V CB -0.659 31.189 31.823 0.041 0.000 0.648 115 V HN 1.097 nan 8.190 nan 0.000 0.447 116 R N 0.350 120.870 120.500 0.032 0.000 2.112 116 R HA -0.233 4.107 4.340 -0.000 0.000 0.242 116 R C 2.528 178.810 176.300 -0.030 0.000 1.137 116 R CA 2.617 58.732 56.100 0.025 0.000 0.944 116 R CB -0.771 29.481 30.300 -0.081 0.000 0.857 116 R HN 0.542 nan 8.270 nan 0.000 0.435 117 R N -0.363 120.082 120.500 -0.091 0.000 2.080 117 R HA -0.159 4.181 4.340 -0.000 0.000 0.236 117 R C 2.094 178.403 176.300 0.015 0.000 1.137 117 R CA 1.855 57.906 56.100 -0.083 0.000 0.943 117 R CB -0.564 29.700 30.300 -0.059 0.000 0.846 117 R HN 0.367 nan 8.270 nan 0.000 0.431 118 A N 0.663 123.506 122.820 0.039 0.000 1.917 118 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 118 A C 2.586 180.207 177.584 0.061 0.000 1.182 118 A CA 1.816 53.890 52.037 0.062 0.000 0.633 118 A CB -1.058 17.979 19.000 0.061 0.000 0.819 118 A HN 0.654 nan 8.150 nan 0.000 0.448 119 C N -2.135 117.213 119.300 0.080 0.000 2.388 119 C HA -0.154 4.306 4.460 -0.000 0.000 0.277 119 C C 2.499 177.379 174.990 -0.184 0.000 1.210 119 C CA 1.036 60.083 59.018 0.049 0.000 1.743 119 C CB -1.828 26.016 27.740 0.173 0.000 2.047 119 C HN 0.684 nan 8.230 nan 0.000 0.458 120 Y N 1.704 121.705 120.300 -0.498 0.000 2.145 120 Y HA -0.034 4.516 4.550 -0.000 0.000 0.286 120 Y C 2.714 178.231 175.900 -0.639 0.000 1.145 120 Y CA 1.598 59.113 58.100 -0.975 0.000 1.148 120 Y CB -1.475 36.634 38.460 -0.585 0.000 0.981 120 Y HN 0.351 nan 8.280 nan 0.000 0.507 121 G N -0.799 107.909 108.800 -0.153 0.000 2.459 121 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 121 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 121 G C 2.010 176.861 174.900 -0.082 0.000 1.183 121 G CA 1.256 46.262 45.100 -0.156 0.000 0.776 121 G HN 0.338 nan 8.290 nan 0.000 0.552 122 V N 0.832 120.813 119.914 0.112 0.000 2.287 122 V HA -0.129 3.991 4.120 -0.000 0.000 0.248 122 V C 2.839 178.968 176.094 0.059 0.000 1.053 122 V CA 1.555 63.977 62.300 0.204 0.000 1.027 122 V CB -0.286 31.616 31.823 0.133 0.000 0.646 122 V HN 0.249 nan 8.190 nan 0.000 0.447 123 L N -0.137 121.020 121.223 -0.110 0.000 2.079 123 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 123 L C 2.626 179.457 176.870 -0.065 0.000 1.081 123 L CA 2.205 57.006 54.840 -0.066 0.000 0.752 123 L CB -1.771 40.292 42.059 0.006 0.000 0.896 123 L HN 0.392 nan 8.230 nan 0.000 0.433 124 R N 0.087 120.446 120.500 -0.236 0.000 2.082 124 R HA -0.188 4.152 4.340 -0.000 0.000 0.234 124 R C 2.282 178.440 176.300 -0.238 0.000 1.136 124 R CA 1.739 57.674 56.100 -0.274 0.000 0.935 124 R CB -0.810 29.202 30.300 -0.481 0.000 0.842 124 R HN 0.146 nan 8.270 nan 0.000 0.430 125 F N 1.501 121.440 119.950 -0.020 0.000 2.075 125 F HA -0.165 4.362 4.527 -0.000 0.000 0.297 125 F C 2.274 178.077 175.800 0.004 0.000 1.113 125 F CA 1.535 59.531 58.000 -0.007 0.000 1.218 125 F CB -0.824 38.168 39.000 -0.014 0.000 0.984 125 F HN 0.132 nan 8.300 nan 0.000 0.472 126 I N -0.706 119.978 120.570 0.190 0.000 2.286 126 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 126 I C 2.143 178.312 176.117 0.086 0.000 1.115 126 I CA 1.804 63.176 61.300 0.120 0.000 1.392 126 I CB -1.327 36.731 38.000 0.097 0.000 1.065 126 I HN 0.255 nan 8.210 nan 0.000 0.418 127 M N 1.811 121.450 119.600 0.066 0.000 2.117 127 M HA -0.206 4.274 4.480 -0.000 0.000 0.262 127 M C 2.286 178.612 176.300 0.043 0.000 1.065 127 M CA 2.080 57.411 55.300 0.051 0.000 1.114 127 M CB -0.778 31.847 32.600 0.041 0.000 1.361 127 M HN 0.461 nan 8.290 nan 0.000 0.408 128 E N -0.702 119.519 120.200 0.035 0.000 2.058 128 E HA -0.115 4.235 4.350 -0.000 0.000 0.194 128 E C -0.063 176.572 176.600 0.058 0.000 0.997 128 E CA 1.240 57.662 56.400 0.037 0.000 0.801 128 E CB -0.049 29.675 29.700 0.039 0.000 0.746 128 E HN 0.406 nan 8.360 nan 0.000 0.450 129 S N 0.832 116.579 115.700 0.078 0.000 3.483 129 S HA 0.384 4.854 4.470 -0.000 0.000 0.274 129 S C 0.319 174.951 174.600 0.054 0.000 1.289 129 S CA -0.007 58.232 58.200 0.064 0.000 0.938 129 S CB 0.362 63.603 63.200 0.068 0.000 1.453 129 S HN 0.638 nan 8.310 nan 0.000 0.494 130 G N 2.864 111.691 108.800 0.046 0.000 2.561 130 G HA2 0.009 3.969 3.960 -0.000 0.000 0.289 130 G HA3 0.009 3.969 3.960 -0.000 0.000 0.289 130 G C 0.218 175.151 174.900 0.054 0.000 1.169 130 G CA -0.279 44.847 45.100 0.045 0.000 0.980 130 G HN 2.032 nan 8.290 nan 0.000 0.550 131 A N -1.327 121.530 122.820 0.061 0.000 2.053 131 A HA -0.034 4.286 4.320 -0.000 0.000 0.540 131 A C 1.143 178.779 177.584 0.087 0.000 0.375 131 A CA 2.064 54.148 52.037 0.078 0.000 0.339 131 A CB -0.938 18.109 19.000 0.079 0.000 3.142 131 A HN 1.560 nan 8.150 nan 0.000 0.431 132 K N 1.125 121.596 120.400 0.118 0.000 2.097 132 K HA 0.098 4.418 4.320 -0.000 0.000 0.206 132 K C 1.175 177.845 176.600 0.116 0.000 1.049 132 K CA 1.499 57.867 56.287 0.136 0.000 0.933 132 K CB 0.022 32.656 32.500 0.224 0.000 0.717 132 K HN 1.520 nan 8.250 nan 0.000 0.442 133 G N -0.556 108.312 108.800 0.113 0.000 2.601 133 G HA2 0.451 4.411 3.960 -0.000 0.000 0.291 133 G HA3 0.451 4.411 3.960 -0.000 0.000 0.291 133 G C -1.625 173.313 174.900 0.063 0.000 1.456 133 G CA -0.691 44.449 45.100 0.068 0.000 0.804 133 G HN 0.241 nan 8.290 nan 0.000 0.499 134 C N -0.228 119.097 119.300 0.041 0.000 3.170 134 C HA 0.995 5.455 4.460 -0.000 0.000 0.319 134 C C -1.035 173.978 174.990 0.039 0.000 1.260 134 C CA -1.006 58.043 59.018 0.052 0.000 1.374 134 C CB 1.096 28.882 27.740 0.077 0.000 1.739 134 C HN 1.391 nan 8.230 nan 0.000 0.479 135 E N 0.756 120.982 120.200 0.042 0.000 2.352 135 E HA 0.755 5.105 4.350 -0.000 0.000 0.280 135 E C -1.845 174.790 176.600 0.058 0.000 0.930 135 E CA -0.683 55.743 56.400 0.043 0.000 0.765 135 E CB 1.666 31.360 29.700 -0.010 0.000 1.219 135 E HN 0.794 nan 8.360 nan 0.000 0.434 136 V N 2.271 122.238 119.914 0.087 0.000 2.656 136 V HA 0.718 4.838 4.120 -0.000 0.000 0.307 136 V C -0.748 175.389 176.094 0.072 0.000 1.051 136 V CA -0.710 61.634 62.300 0.074 0.000 0.893 136 V CB 1.843 33.715 31.823 0.081 0.000 0.999 136 V HN 0.829 nan 8.190 nan 0.000 0.426 137 V N 2.613 122.556 119.914 0.048 0.000 2.482 137 V HA 0.729 4.849 4.120 -0.000 0.000 0.295 137 V C -0.630 175.487 176.094 0.039 0.000 1.026 137 V CA -0.658 61.669 62.300 0.045 0.000 0.856 137 V CB 1.415 33.254 31.823 0.026 0.000 1.001 137 V HN 0.473 nan 8.190 nan 0.000 0.424 138 V N 4.373 124.317 119.914 0.050 0.000 2.509 138 V HA 0.587 4.707 4.120 -0.000 0.000 0.284 138 V C 0.731 176.846 176.094 0.036 0.000 1.047 138 V CA 0.365 62.690 62.300 0.041 0.000 0.952 138 V CB 1.312 33.165 31.823 0.051 0.000 0.988 138 V HN 1.105 nan 8.190 nan 0.000 0.469 139 S N 2.269 117.985 115.700 0.027 0.000 3.884 139 S HA 0.770 5.240 4.470 -0.000 0.000 0.212 139 S C 0.853 175.468 174.600 0.025 0.000 1.037 139 S CA 0.200 58.415 58.200 0.025 0.000 1.611 139 S CB 0.362 63.574 63.200 0.021 0.000 0.898 139 S HN 1.543 nan 8.310 nan 0.000 0.672 140 G N 2.058 110.872 108.800 0.022 0.000 2.606 140 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.285 140 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.285 140 G C -0.474 174.437 174.900 0.018 0.000 1.311 140 G CA 0.487 45.599 45.100 0.021 0.000 0.922 140 G HN 0.852 nan 8.290 nan 0.000 0.559 141 K N 0.299 120.708 120.400 0.015 0.000 2.150 141 K HA 0.532 4.852 4.320 -0.000 0.000 0.261 141 K C 0.418 177.027 176.600 0.014 0.000 1.127 141 K CA -0.690 55.605 56.287 0.014 0.000 0.989 141 K CB 0.293 32.799 32.500 0.010 0.000 1.475 141 K HN 0.441 nan 8.250 nan 0.000 0.391 142 L N 3.369 124.603 121.223 0.018 0.000 2.540 142 L HA 0.027 4.367 4.340 -0.000 0.000 0.276 142 L C 1.266 178.144 176.870 0.014 0.000 1.212 142 L CA -0.006 54.845 54.840 0.019 0.000 0.893 142 L CB 0.128 42.202 42.059 0.026 0.000 1.138 142 L HN 0.872 nan 8.230 nan 0.000 0.491 143 R N 3.077 123.584 120.500 0.012 0.000 3.875 143 R HA -0.219 4.121 4.340 -0.000 0.000 0.321 143 R C 0.952 177.256 176.300 0.006 0.000 1.196 143 R CA 0.696 56.800 56.100 0.008 0.000 0.868 143 R CB -1.606 28.698 30.300 0.006 0.000 1.333 143 R HN 1.184 nan 8.270 nan 0.000 0.522 144 G N -0.134 108.670 108.800 0.007 0.000 2.175 144 G HA2 -0.428 3.532 3.960 -0.000 0.000 0.265 144 G HA3 -0.428 3.532 3.960 -0.000 0.000 0.265 144 G C 0.094 174.997 174.900 0.005 0.000 0.979 144 G CA 1.236 46.339 45.100 0.005 0.000 0.663 144 G HN 0.665 nan 8.290 nan 0.000 0.533 145 Q N -0.513 119.290 119.800 0.006 0.000 2.335 145 Q HA 0.477 4.817 4.340 -0.000 0.000 0.180 145 Q C 1.154 177.158 176.000 0.007 0.000 1.101 145 Q CA -0.717 55.089 55.803 0.006 0.000 1.165 145 Q CB 0.365 29.107 28.738 0.006 0.000 1.220 145 Q HN 0.418 nan 8.270 nan 0.000 0.626 146 R N -0.201 120.303 120.500 0.007 0.000 2.638 146 R HA 0.087 4.427 4.340 -0.000 0.000 0.268 146 R C -0.935 175.370 176.300 0.010 0.000 1.006 146 R CA 0.393 56.498 56.100 0.007 0.000 1.088 146 R CB 0.174 30.478 30.300 0.007 0.000 0.950 146 R HN 0.593 nan 8.270 nan 0.000 0.419 147 A N 4.132 126.958 122.820 0.010 0.000 2.511 147 A HA 0.149 4.469 4.320 -0.000 0.000 0.242 147 A C -0.163 177.429 177.584 0.014 0.000 1.069 147 A CA 0.387 52.431 52.037 0.012 0.000 0.763 147 A CB 0.168 19.175 19.000 0.012 0.000 1.001 147 A HN 0.876 nan 8.150 nan 0.000 0.498 148 K N 0.285 120.696 120.400 0.017 0.000 2.373 148 K HA 0.715 5.035 4.320 -0.000 0.000 0.274 148 K C -0.809 175.805 176.600 0.023 0.000 1.024 148 K CA -0.620 55.678 56.287 0.019 0.000 0.867 148 K CB 1.182 33.694 32.500 0.021 0.000 1.524 148 K HN 0.489 nan 8.250 nan 0.000 0.406 149 S N 0.333 116.049 115.700 0.026 0.000 2.519 149 S HA 0.464 4.934 4.470 -0.000 0.000 0.309 149 S C -0.964 173.663 174.600 0.044 0.000 1.100 149 S CA -0.817 57.402 58.200 0.032 0.000 1.059 149 S CB 0.652 63.867 63.200 0.024 0.000 1.008 149 S HN 0.567 nan 8.310 nan 0.000 0.478 150 M N 4.729 124.365 119.600 0.060 0.000 2.249 150 M HA 0.404 4.884 4.480 -0.000 0.000 0.351 150 M C 0.023 176.379 176.300 0.093 0.000 1.180 150 M CA -0.088 55.266 55.300 0.091 0.000 1.127 150 M CB 0.712 33.383 32.600 0.117 0.000 1.546 150 M HN 0.737 nan 8.290 nan 0.000 0.461 151 K N 2.515 122.976 120.400 0.101 0.000 2.720 151 K HA 0.698 5.018 4.320 -0.000 0.000 0.281 151 K C -1.479 175.215 176.600 0.158 0.000 1.019 151 K CA -0.529 55.804 56.287 0.077 0.000 1.088 151 K CB 0.930 33.436 32.500 0.009 0.000 1.449 151 K HN 0.596 nan 8.250 nan 0.000 0.542 152 F N -0.477 119.415 119.950 -0.096 0.000 2.614 152 F HA 0.168 4.695 4.527 -0.000 0.000 0.303 152 F C -2.011 173.684 175.800 -0.176 0.000 1.007 152 F CA -0.768 57.093 58.000 -0.230 0.000 0.902 152 F CB -0.333 38.443 39.000 -0.373 0.000 1.444 152 F HN 0.239 nan 8.300 nan 0.000 0.522 153 V N 1.263 120.755 119.914 -0.704 0.000 3.147 153 V HA 0.977 5.097 4.120 -0.000 0.000 0.306 153 V C -1.828 174.018 176.094 -0.413 0.000 1.209 153 V CA -0.464 61.647 62.300 -0.316 0.000 1.023 153 V CB 2.035 33.713 31.823 -0.242 0.000 1.059 153 V HN 0.878 nan 8.190 nan 0.000 0.435 154 D N -0.059 120.269 120.400 -0.120 0.000 2.756 154 D HA 0.715 5.355 4.640 -0.000 0.000 0.226 154 D C 0.273 176.547 176.300 -0.044 0.000 1.186 154 D CA 1.298 55.248 54.000 -0.083 0.000 0.845 154 D CB 2.111 42.942 40.800 0.051 0.000 1.610 154 D HN 1.719 nan 8.370 nan 0.000 0.465 155 G N 1.275 110.049 108.800 -0.044 0.000 2.601 155 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.252 155 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.252 155 G C -0.485 174.401 174.900 -0.023 0.000 1.294 155 G CA -0.128 44.965 45.100 -0.010 0.000 0.912 155 G HN 0.655 nan 8.290 nan 0.000 0.574 156 L N 0.734 121.972 121.223 0.024 0.000 2.410 156 L HA 0.467 4.807 4.340 -0.000 0.000 0.273 156 L C 1.358 178.184 176.870 -0.074 0.000 1.152 156 L CA 0.486 55.333 54.840 0.011 0.000 0.855 156 L CB 1.124 43.250 42.059 0.112 0.000 1.129 156 L HN 0.859 nan 8.230 nan 0.000 0.463 157 M N 2.297 121.816 119.600 -0.136 0.000 1.472 157 M HA -0.024 4.456 4.480 -0.000 0.000 0.167 157 M C 1.204 177.408 176.300 -0.161 0.000 1.287 157 M CA 0.234 55.435 55.300 -0.164 0.000 0.681 157 M CB -0.161 32.375 32.600 -0.107 0.000 1.641 157 M HN 0.374 nan 8.290 nan 0.000 0.632 158 I N 1.887 122.371 120.570 -0.144 0.000 2.087 158 I HA -0.330 3.840 4.170 -0.000 0.000 0.240 158 I C 2.250 178.334 176.117 -0.056 0.000 1.054 158 I CA 2.328 63.550 61.300 -0.130 0.000 1.311 158 I CB -1.966 35.914 38.000 -0.200 0.000 1.024 158 I HN 0.576 nan 8.210 nan 0.000 0.402 159 H N 0.505 119.518 119.070 -0.095 0.000 2.321 159 H HA -0.133 4.423 4.556 -0.000 0.000 0.300 159 H C 2.506 177.756 175.328 -0.131 0.000 1.087 159 H CA 1.609 57.609 56.048 -0.079 0.000 1.319 159 H CB 0.048 29.783 29.762 -0.045 0.000 1.379 159 H HN 0.415 nan 8.280 nan 0.000 0.501 160 S N 0.398 116.008 115.700 -0.148 0.000 2.419 160 S HA -0.142 4.328 4.470 -0.000 0.000 0.235 160 S C 2.381 176.757 174.600 -0.375 0.000 1.019 160 S CA 0.993 58.845 58.200 -0.580 0.000 0.982 160 S CB -0.749 61.575 63.200 -1.460 0.000 0.789 160 S HN 0.509 nan 8.310 nan 0.000 0.490 161 G N 1.761 110.445 108.800 -0.192 0.000 2.442 161 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.219 161 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.219 161 G C 1.196 176.088 174.900 -0.013 0.000 1.141 161 G CA 1.035 46.083 45.100 -0.087 0.000 0.763 161 G HN 0.540 nan 8.290 nan 0.000 0.554 162 D N 1.227 121.634 120.400 0.011 0.000 2.087 162 D HA -0.050 4.590 4.640 -0.000 0.000 0.192 162 D C -1.190 175.163 176.300 0.089 0.000 0.993 162 D CA 0.804 54.830 54.000 0.043 0.000 0.828 162 D CB -1.499 39.325 40.800 0.039 0.000 0.968 162 D HN 0.255 nan 8.370 nan 0.000 0.448 163 P HA -0.009 nan 4.420 nan 0.000 0.261 163 P C 0.067 177.538 177.300 0.285 0.000 1.203 163 P CA 0.099 63.367 63.100 0.281 0.000 0.767 163 P CB 0.521 32.505 31.700 0.473 0.000 0.785 164 V N 0.535 120.591 119.914 0.237 0.000 2.881 164 V HA 0.214 4.334 4.120 -0.000 0.000 0.303 164 V C 0.606 176.816 176.094 0.193 0.000 1.070 164 V CA -0.552 61.844 62.300 0.159 0.000 1.074 164 V CB -0.450 31.439 31.823 0.110 0.000 1.012 164 V HN 0.639 nan 8.190 nan 0.000 0.482 165 N N 0.341 118.989 118.700 -0.085 0.000 2.725 165 N HA -0.268 4.472 4.740 -0.000 0.000 0.249 165 N C 0.063 175.284 175.510 -0.482 0.000 1.103 165 N CA 1.241 54.041 53.050 -0.417 0.000 0.707 165 N CB -1.955 36.371 38.487 -0.268 0.000 1.043 165 N HN 0.953 nan 8.380 nan 0.000 0.553 166 Y N 0.188 120.393 120.300 -0.158 0.000 2.293 166 Y HA -0.120 4.430 4.550 -0.000 0.000 0.291 166 Y C 0.280 176.228 175.900 0.080 0.000 1.137 166 Y CA 1.594 59.723 58.100 0.048 0.000 1.202 166 Y CB 0.057 38.580 38.460 0.105 0.000 0.990 166 Y HN 0.313 nan 8.280 nan 0.000 0.537 167 Y N -1.687 118.538 120.300 -0.125 0.000 3.091 167 Y HA -0.188 4.362 4.550 -0.000 0.000 0.189 167 Y C -0.004 175.943 175.900 0.079 0.000 1.520 167 Y CA 0.223 58.264 58.100 -0.099 0.000 1.121 167 Y CB -1.936 36.386 38.460 -0.230 0.000 1.411 167 Y HN -0.063 nan 8.280 nan 0.000 0.459 168 V N 1.889 121.951 119.914 0.246 0.000 2.432 168 V HA 0.276 4.396 4.120 -0.000 0.000 0.271 168 V C 0.496 176.649 176.094 0.098 0.000 1.046 168 V CA -0.549 61.886 62.300 0.225 0.000 0.945 168 V CB 1.213 33.135 31.823 0.165 0.000 0.992 168 V HN 0.361 nan 8.190 nan 0.000 0.471 169 D N 4.827 125.281 120.400 0.090 0.000 2.458 169 D HA 0.212 4.852 4.640 -0.000 0.000 0.243 169 D C 0.165 176.485 176.300 0.032 0.000 1.146 169 D CA 0.483 54.511 54.000 0.047 0.000 0.877 169 D CB 1.162 41.987 40.800 0.041 0.000 1.176 169 D HN 0.872 nan 8.370 nan 0.000 0.461 170 T N 0.502 115.065 114.554 0.015 0.000 2.856 170 T HA 0.835 5.185 4.350 -0.000 0.000 0.283 170 T C -0.594 174.111 174.700 0.009 0.000 1.008 170 T CA -0.791 61.315 62.100 0.010 0.000 0.997 170 T CB 1.719 70.589 68.868 0.002 0.000 0.992 170 T HN 0.416 nan 8.240 nan 0.000 0.454 171 A N 1.643 124.467 122.820 0.007 0.000 2.609 171 A HA 0.874 5.194 4.320 -0.000 0.000 0.291 171 A C -1.188 176.387 177.584 -0.015 0.000 1.096 171 A CA -0.804 51.236 52.037 0.005 0.000 0.684 171 A CB 1.875 20.883 19.000 0.012 0.000 1.282 171 A HN 1.516 nan 8.150 nan 0.000 0.412 172 V N 1.178 121.070 119.914 -0.038 0.000 2.789 172 V HA 0.833 4.953 4.120 -0.000 0.000 0.311 172 V C -1.308 174.698 176.094 -0.145 0.000 1.073 172 V CA -0.780 61.458 62.300 -0.103 0.000 0.921 172 V CB 1.999 33.738 31.823 -0.140 0.000 1.009 172 V HN 0.941 nan 8.190 nan 0.000 0.426 173 R N 3.278 123.671 120.500 -0.179 0.000 2.686 173 R HA 0.533 4.873 4.340 -0.000 0.000 0.286 173 R C -0.987 175.120 176.300 -0.320 0.000 0.969 173 R CA -0.648 55.335 56.100 -0.195 0.000 0.898 173 R CB 1.962 32.247 30.300 -0.024 0.000 1.183 173 R HN 0.939 nan 8.270 nan 0.000 0.456 174 H N -0.603 118.474 119.070 0.012 0.000 2.534 174 H HA 0.473 5.029 4.556 -0.000 0.000 0.364 174 H C -0.160 175.158 175.328 -0.017 0.000 1.328 174 H CA -0.420 55.626 56.048 -0.002 0.000 1.415 174 H CB 0.911 30.668 29.762 -0.009 0.000 1.573 174 H HN 0.080 nan 8.280 nan 0.000 0.601 175 V N 1.969 121.941 119.914 0.097 0.000 2.577 175 V HA 0.113 4.233 4.120 -0.000 0.000 0.294 175 V C -0.619 175.480 176.094 0.009 0.000 1.052 175 V CA -0.668 61.643 62.300 0.018 0.000 0.891 175 V CB 1.283 33.108 31.823 0.002 0.000 1.017 175 V HN 0.477 nan 8.190 nan 0.000 0.436 176 L N 5.759 126.970 121.223 -0.020 0.000 2.410 176 L HA 0.393 4.733 4.340 -0.000 0.000 0.273 176 L C -0.494 176.358 176.870 -0.029 0.000 1.144 176 L CA 0.130 54.954 54.840 -0.026 0.000 0.863 176 L CB 0.312 42.346 42.059 -0.041 0.000 1.140 176 L HN 0.343 nan 8.230 nan 0.000 0.463 177 L N 3.109 124.322 121.223 -0.017 0.000 2.309 177 L HA 0.397 4.737 4.340 -0.000 0.000 0.261 177 L C 1.029 177.891 176.870 -0.013 0.000 1.021 177 L CA -0.568 54.263 54.840 -0.016 0.000 0.823 177 L CB 1.543 43.597 42.059 -0.008 0.000 1.366 177 L HN 0.568 nan 8.230 nan 0.000 0.423 178 R N 0.431 120.924 120.500 -0.012 0.000 2.091 178 R HA -0.198 4.142 4.340 -0.000 0.000 0.238 178 R C 1.654 177.951 176.300 -0.006 0.000 1.136 178 R CA 2.223 58.318 56.100 -0.009 0.000 0.959 178 R CB 0.187 30.483 30.300 -0.007 0.000 0.856 178 R HN 0.653 nan 8.270 nan 0.000 0.437 179 Q N -0.999 118.799 119.800 -0.004 0.000 2.119 179 Q HA 0.143 4.483 4.340 -0.000 0.000 0.201 179 Q C 0.691 176.690 176.000 -0.001 0.000 0.972 179 Q CA 1.136 56.938 55.803 -0.002 0.000 0.847 179 Q CB 0.357 29.096 28.738 0.000 0.000 0.903 179 Q HN 0.531 nan 8.270 nan 0.000 0.433 180 G N -1.032 107.767 108.800 -0.001 0.000 2.359 180 G HA2 0.223 4.183 3.960 -0.000 0.000 0.293 180 G HA3 0.223 4.183 3.960 -0.000 0.000 0.293 180 G C -1.296 173.608 174.900 0.006 0.000 1.300 180 G CA -0.629 44.471 45.100 0.001 0.000 0.888 180 G HN 0.359 nan 8.290 nan 0.000 0.541 181 V N -1.269 118.652 119.914 0.012 0.000 2.775 181 V HA 0.784 4.904 4.120 -0.000 0.000 0.299 181 V C 0.066 176.179 176.094 0.031 0.000 1.062 181 V CA -0.814 61.502 62.300 0.027 0.000 1.063 181 V CB 1.251 33.100 31.823 0.043 0.000 0.994 181 V HN 0.768 nan 8.190 nan 0.000 0.483 182 L N 4.662 125.907 121.223 0.036 0.000 2.343 182 L HA 0.590 4.930 4.340 -0.000 0.000 0.278 182 L C 0.713 177.603 176.870 0.034 0.000 0.996 182 L CA 0.089 54.948 54.840 0.031 0.000 0.831 182 L CB 0.865 42.938 42.059 0.022 0.000 1.232 182 L HN 1.008 nan 8.230 nan 0.000 0.413 183 G N 3.079 111.897 108.800 0.030 0.000 2.442 183 G HA2 0.405 4.365 3.960 -0.000 0.000 0.249 183 G HA3 0.405 4.365 3.960 -0.000 0.000 0.249 183 G C -0.681 174.212 174.900 -0.012 0.000 1.263 183 G CA -0.125 44.975 45.100 -0.001 0.000 0.846 183 G HN 0.476 nan 8.290 nan 0.000 0.555 184 I N 0.532 121.079 120.570 -0.039 0.000 2.436 184 I HA 0.507 4.677 4.170 -0.000 0.000 0.289 184 I C -0.380 175.718 176.117 -0.031 0.000 1.010 184 I CA -1.030 60.260 61.300 -0.017 0.000 1.098 184 I CB 1.444 39.445 38.000 0.001 0.000 1.266 184 I HN 0.400 nan 8.210 nan 0.000 0.434 185 K N 6.426 126.820 120.400 -0.010 0.000 2.203 185 K HA 0.820 5.140 4.320 -0.000 0.000 0.251 185 K C -1.387 175.219 176.600 0.009 0.000 0.944 185 K CA -0.953 55.328 56.287 -0.010 0.000 0.829 185 K CB 2.492 34.986 32.500 -0.009 0.000 1.125 185 K HN 0.450 nan 8.250 nan 0.000 0.430 186 V N -0.544 119.376 119.914 0.010 0.000 2.569 186 V HA 0.525 4.645 4.120 -0.000 0.000 0.301 186 V C -1.186 174.921 176.094 0.022 0.000 1.044 186 V CA -1.049 61.266 62.300 0.023 0.000 0.874 186 V CB 1.549 33.389 31.823 0.029 0.000 1.002 186 V HN 0.549 nan 8.190 nan 0.000 0.424 187 K N 4.790 125.204 120.400 0.024 0.000 2.244 187 K HA 0.735 5.055 4.320 -0.000 0.000 0.260 187 K C -1.300 175.324 176.600 0.040 0.000 0.951 187 K CA -0.574 55.727 56.287 0.023 0.000 0.826 187 K CB 2.573 35.074 32.500 0.002 0.000 1.108 187 K HN 0.736 nan 8.250 nan 0.000 0.433 188 I N 3.018 123.622 120.570 0.057 0.000 2.389 188 I HA 0.263 4.433 4.170 -0.000 0.000 0.288 188 I C -0.460 175.733 176.117 0.127 0.000 0.999 188 I CA -0.599 60.749 61.300 0.079 0.000 1.129 188 I CB 1.399 39.442 38.000 0.072 0.000 1.288 188 I HN 0.382 nan 8.210 nan 0.000 0.444 189 M N 6.860 126.557 119.600 0.162 0.000 2.108 189 M HA 0.334 4.814 4.480 -0.000 0.000 0.347 189 M C -0.553 175.918 176.300 0.285 0.000 1.326 189 M CA 0.161 55.664 55.300 0.339 0.000 1.126 189 M CB 0.190 32.976 32.600 0.311 0.000 1.606 189 M HN 0.240 nan 8.290 nan 0.000 0.462 190 L N 5.328 126.695 121.223 0.241 0.000 2.431 190 L HA 0.624 4.964 4.340 -0.000 0.000 0.260 190 L C -1.866 175.000 176.870 -0.006 0.000 1.098 190 L CA -1.825 53.074 54.840 0.099 0.000 0.800 190 L CB 0.422 42.520 42.059 0.066 0.000 1.210 190 L HN 0.411 nan 8.230 nan 0.000 0.465 191 P HA -0.144 nan 4.420 nan 0.000 0.267 191 P C 0.487 177.668 177.300 -0.198 0.000 1.201 191 P CA 0.092 63.138 63.100 -0.091 0.000 0.775 191 P CB 0.555 32.236 31.700 -0.033 0.000 0.854 192 W N 2.604 123.671 121.300 -0.388 0.000 2.318 192 W HA -0.184 4.476 4.660 -0.000 0.000 0.313 192 W C 0.964 177.365 176.519 -0.196 0.000 1.221 192 W CA 1.781 58.922 57.345 -0.340 0.000 1.266 192 W CB -0.392 28.939 29.460 -0.215 0.000 1.150 192 W HN 0.348 nan 8.180 nan 0.000 0.496 193 D N 0.000 120.430 120.400 0.050 0.000 6.856 193 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 193 D CA 0.000 53.859 54.000 -0.234 0.000 0.868 193 D CB 0.000 40.805 40.800 0.008 0.000 0.688 193 D HN 0.000 nan 8.370 nan 0.000 0.683