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 1rc1_1_A DATA FIRST_RESID 1 DATA SEQUENCE ARVAVLISGT GSNLQALIDS TREPNSSAQI DIVISNKAAV AGLDKAERAG DATA SEQUENCE IPTRVINHKL YKNRVEFDSA IDLVLEEFSI DIVCLAGFMR ILSGPFVQKW DATA SEQUENCE NGKMLNIHPS LLPSFKGSNA HEQALETGVT VTGCTVHFVA EDVDAGQIIL DATA SEQUENCE QEAVPVKRGD TVATLSERVK LAEHKIFPAA LQLVASGTVQ LGENGKICWV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.592 177.584 0.014 0.000 1.274 1 A CA 0.000 52.047 52.037 0.016 0.000 0.836 1 A CB 0.000 19.010 19.000 0.017 0.000 0.831 2 R N 1.135 121.654 120.500 0.031 0.000 2.265 2 R HA 0.542 4.881 4.340 -0.000 0.000 0.314 2 R C -0.674 175.638 176.300 0.020 0.000 1.053 2 R CA -0.391 55.727 56.100 0.031 0.000 0.931 2 R CB 1.347 31.683 30.300 0.060 0.000 1.024 2 R HN 0.394 nan 8.270 nan 0.000 0.457 3 V N 2.250 122.150 119.914 -0.022 0.000 2.555 3 V HA 0.557 4.677 4.120 -0.000 0.000 0.302 3 V C -0.003 176.025 176.094 -0.109 0.000 1.038 3 V CA -0.901 61.361 62.300 -0.064 0.000 0.887 3 V CB 1.769 33.537 31.823 -0.091 0.000 0.991 3 V HN 0.906 nan 8.190 nan 0.000 0.434 4 A N 4.257 126.986 122.820 -0.152 0.000 2.312 4 A HA 0.845 5.165 4.320 -0.000 0.000 0.326 4 A C -0.727 176.730 177.584 -0.211 0.000 1.172 4 A CA -0.513 51.400 52.037 -0.207 0.000 0.821 4 A CB 1.336 20.182 19.000 -0.257 0.000 1.166 4 A HN 0.698 nan 8.150 nan 0.000 0.493 5 V N 3.800 123.592 119.914 -0.202 0.000 2.409 5 V HA 0.346 4.466 4.120 -0.000 0.000 0.291 5 V C -0.277 175.709 176.094 -0.179 0.000 1.020 5 V CA -0.317 61.878 62.300 -0.175 0.000 0.848 5 V CB 1.135 32.868 31.823 -0.150 0.000 0.990 5 V HN 0.748 nan 8.190 nan 0.000 0.430 6 L N 6.592 127.683 121.223 -0.220 0.000 2.307 6 L HA 0.721 5.061 4.340 -0.000 0.000 0.282 6 L C -0.227 176.640 176.870 -0.006 0.000 1.051 6 L CA -0.442 54.226 54.840 -0.287 0.000 0.804 6 L CB 1.389 42.911 42.059 -0.895 0.000 1.197 6 L HN 0.679 nan 8.230 nan 0.000 0.431 7 I N -1.062 119.607 120.570 0.164 0.000 3.042 7 I HA 0.572 4.742 4.170 -0.000 0.000 0.310 7 I C -0.029 176.287 176.117 0.331 0.000 1.117 7 I CA -0.518 60.928 61.300 0.242 0.000 1.003 7 I CB 2.463 40.532 38.000 0.116 0.000 1.228 7 I HN 0.421 nan 8.210 nan 0.000 0.443 8 S N 1.140 116.962 115.700 0.203 0.000 2.787 8 S HA 0.555 5.025 4.470 -0.000 0.000 0.255 8 S C 0.289 174.931 174.600 0.070 0.000 1.051 8 S CA 0.073 58.339 58.200 0.111 0.000 1.124 8 S CB 1.026 64.220 63.200 -0.010 0.000 1.104 8 S HN 1.067 nan 8.310 nan 0.000 0.623 9 G N 1.768 110.613 108.800 0.075 0.000 3.198 9 G HA2 0.330 4.290 3.960 -0.000 0.000 0.166 9 G HA3 0.330 4.290 3.960 -0.000 0.000 0.166 9 G C 0.868 175.798 174.900 0.051 0.000 1.134 9 G CA 0.407 45.539 45.100 0.054 0.000 0.941 9 G HN 0.159 nan 8.290 nan 0.000 0.639 10 T N -2.003 112.580 114.554 0.048 0.000 2.821 10 T HA 0.281 4.631 4.350 -0.000 0.000 0.267 10 T C 1.931 176.655 174.700 0.039 0.000 1.046 10 T CA 1.716 63.840 62.100 0.041 0.000 1.139 10 T CB -0.444 68.449 68.868 0.042 0.000 0.871 10 T HN 2.390 nan 8.240 nan 0.000 0.454 11 G N 0.809 109.641 108.800 0.054 0.000 2.130 11 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.216 11 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.216 11 G C 1.012 175.926 174.900 0.022 0.000 0.999 11 G CA 0.986 46.112 45.100 0.042 0.000 0.686 11 G HN 1.141 nan 8.290 nan 0.000 0.515 12 S N -0.179 115.552 115.700 0.053 0.000 2.382 12 S HA -0.114 4.356 4.470 -0.000 0.000 0.228 12 S C 1.976 176.523 174.600 -0.089 0.000 1.027 12 S CA 1.599 59.804 58.200 0.008 0.000 0.991 12 S CB -0.255 63.047 63.200 0.170 0.000 0.823 12 S HN 0.480 nan 8.310 nan 0.000 0.469 13 N N 1.506 120.280 118.700 0.122 0.000 2.142 13 N HA -0.036 4.704 4.740 -0.000 0.000 0.186 13 N C 1.750 177.268 175.510 0.014 0.000 1.023 13 N CA 1.324 54.473 53.050 0.164 0.000 0.852 13 N CB -0.608 38.095 38.487 0.361 0.000 0.998 13 N HN 0.404 nan 8.380 nan 0.000 0.424 14 L N 2.163 123.386 121.223 -0.001 0.000 1.990 14 L HA -0.233 4.107 4.340 -0.000 0.000 0.213 14 L C 2.421 179.229 176.870 -0.104 0.000 1.072 14 L CA 1.864 56.666 54.840 -0.063 0.000 0.755 14 L CB -1.080 40.956 42.059 -0.038 0.000 0.889 14 L HN 0.061 nan 8.230 nan 0.000 0.432 15 Q N -0.287 119.447 119.800 -0.110 0.000 2.096 15 Q HA -0.173 4.166 4.340 -0.000 0.000 0.204 15 Q C 2.146 178.054 176.000 -0.153 0.000 0.982 15 Q CA 2.393 58.120 55.803 -0.127 0.000 0.850 15 Q CB -0.559 28.098 28.738 -0.135 0.000 0.901 15 Q HN 0.661 nan 8.270 nan 0.000 0.422 16 A N -0.325 122.366 122.820 -0.214 0.000 1.969 16 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 16 A C 2.068 179.581 177.584 -0.119 0.000 1.169 16 A CA 1.183 53.116 52.037 -0.173 0.000 0.635 16 A CB -0.602 18.285 19.000 -0.188 0.000 0.810 16 A HN 0.444 nan 8.150 nan 0.000 0.445 17 L N -0.639 120.493 121.223 -0.151 0.000 2.056 17 L HA -0.151 4.188 4.340 -0.000 0.000 0.207 17 L C 2.442 179.229 176.870 -0.138 0.000 1.078 17 L CA 1.093 55.821 54.840 -0.186 0.000 0.749 17 L CB -0.517 41.366 42.059 -0.294 0.000 0.901 17 L HN 0.367 nan 8.230 nan 0.000 0.433 18 I N -0.015 120.482 120.570 -0.120 0.000 2.127 18 I HA -0.322 3.848 4.170 -0.000 0.000 0.241 18 I C 2.170 178.243 176.117 -0.074 0.000 1.075 18 I CA 1.386 62.630 61.300 -0.092 0.000 1.334 18 I CB -0.445 37.507 38.000 -0.081 0.000 1.040 18 I HN 0.275 nan 8.210 nan 0.000 0.405 19 D N 0.638 120.994 120.400 -0.072 0.000 2.092 19 D HA -0.181 4.459 4.640 -0.000 0.000 0.193 19 D C 2.395 178.668 176.300 -0.046 0.000 0.994 19 D CA 2.024 55.991 54.000 -0.054 0.000 0.828 19 D CB -0.490 40.279 40.800 -0.053 0.000 0.963 19 D HN 0.380 nan 8.370 nan 0.000 0.450 20 S N 0.163 115.832 115.700 -0.051 0.000 2.382 20 S HA -0.158 4.312 4.470 -0.000 0.000 0.228 20 S C 2.043 176.617 174.600 -0.044 0.000 1.027 20 S CA 1.950 60.126 58.200 -0.040 0.000 0.991 20 S CB -1.085 62.092 63.200 -0.039 0.000 0.823 20 S HN 0.368 nan 8.310 nan 0.000 0.469 21 T N -0.707 113.811 114.554 -0.060 0.000 3.051 21 T HA 0.132 4.482 4.350 -0.000 0.000 0.269 21 T C 1.578 176.254 174.700 -0.039 0.000 1.127 21 T CA 0.600 62.667 62.100 -0.055 0.000 1.107 21 T CB -0.340 68.485 68.868 -0.072 0.000 0.898 21 T HN 0.449 nan 8.240 nan 0.000 0.517 22 R N 0.444 120.922 120.500 -0.036 0.000 2.362 22 R HA 0.228 4.568 4.340 -0.000 0.000 0.227 22 R C 0.216 176.505 176.300 -0.019 0.000 0.905 22 R CA -0.195 55.889 56.100 -0.027 0.000 1.067 22 R CB 0.378 30.661 30.300 -0.028 0.000 1.078 22 R HN 0.429 nan 8.270 nan 0.000 0.516 23 E N 0.766 120.955 120.200 -0.018 0.000 2.408 23 E HA 0.012 4.362 4.350 -0.000 0.000 0.259 23 E C -1.710 174.885 176.600 -0.008 0.000 1.110 23 E CA -1.506 54.888 56.400 -0.011 0.000 0.929 23 E CB 0.415 30.110 29.700 -0.008 0.000 0.971 23 E HN -0.091 nan 8.360 nan 0.000 0.438 24 P HA -0.097 nan 4.420 nan 0.000 0.215 24 P C 0.368 177.667 177.300 -0.002 0.000 1.153 24 P CA 1.177 64.276 63.100 -0.003 0.000 0.853 24 P CB 0.301 32.001 31.700 0.000 0.000 0.788 25 N N -0.504 118.196 118.700 0.000 0.000 2.714 25 N HA 0.085 4.824 4.740 -0.000 0.000 0.298 25 N C -0.218 175.291 175.510 -0.001 0.000 1.298 25 N CA 0.158 53.209 53.050 0.002 0.000 1.007 25 N CB 0.007 38.497 38.487 0.006 0.000 1.318 25 N HN 0.020 nan 8.380 nan 0.000 0.516 26 S N -0.563 115.134 115.700 -0.006 0.000 2.562 26 S HA 0.282 4.752 4.470 -0.000 0.000 0.275 26 S C 1.016 175.609 174.600 -0.010 0.000 1.281 26 S CA -0.308 57.885 58.200 -0.011 0.000 1.045 26 S CB 0.790 63.979 63.200 -0.019 0.000 0.962 26 S HN 0.209 nan 8.310 nan 0.000 0.503 27 S N 2.512 118.204 115.700 -0.013 0.000 2.554 27 S HA 0.496 4.966 4.470 -0.000 0.000 0.226 27 S C 0.089 174.681 174.600 -0.013 0.000 0.980 27 S CA -0.134 58.061 58.200 -0.009 0.000 0.939 27 S CB 0.390 63.585 63.200 -0.007 0.000 0.832 27 S HN 0.868 nan 8.310 nan 0.000 0.486 28 A N 1.134 123.940 122.820 -0.023 0.000 2.454 28 A HA 0.844 5.164 4.320 -0.000 0.000 0.302 28 A C -1.292 176.271 177.584 -0.035 0.000 1.079 28 A CA -0.713 51.306 52.037 -0.031 0.000 0.731 28 A CB 1.367 20.337 19.000 -0.049 0.000 1.299 28 A HN 0.183 nan 8.150 nan 0.000 0.413 29 Q N 0.420 120.200 119.800 -0.033 0.000 2.331 29 Q HA 0.575 4.915 4.340 -0.000 0.000 0.272 29 Q C -1.252 174.719 176.000 -0.048 0.000 1.062 29 Q CA -0.136 55.646 55.803 -0.035 0.000 0.806 29 Q CB 2.351 31.080 28.738 -0.016 0.000 1.312 29 Q HN 0.655 nan 8.270 nan 0.000 0.431 30 I N 2.448 122.978 120.570 -0.065 0.000 2.322 30 I HA 0.160 4.330 4.170 -0.000 0.000 0.292 30 I C 0.079 176.149 176.117 -0.080 0.000 1.060 30 I CA 0.051 61.299 61.300 -0.088 0.000 1.309 30 I CB 0.798 38.732 38.000 -0.110 0.000 1.415 30 I HN 0.671 nan 8.210 nan 0.000 0.492 31 D N 5.638 125.985 120.400 -0.088 0.000 2.423 31 D HA 0.251 4.890 4.640 -0.000 0.000 0.208 31 D C 0.017 176.165 176.300 -0.252 0.000 1.068 31 D CA 0.624 54.580 54.000 -0.073 0.000 0.860 31 D CB 1.422 42.245 40.800 0.038 0.000 0.992 31 D HN 0.311 nan 8.370 nan 0.000 0.504 32 I N 0.259 120.636 120.570 -0.321 0.000 2.841 32 I HA 0.214 4.384 4.170 -0.000 0.000 0.298 32 I C -1.943 173.993 176.117 -0.301 0.000 1.304 32 I CA -0.792 60.217 61.300 -0.484 0.000 1.019 32 I CB 2.483 39.965 38.000 -0.863 0.000 1.282 32 I HN -0.383 nan 8.210 nan 0.000 0.432 33 V N 7.495 127.255 119.914 -0.256 0.000 2.483 33 V HA 0.557 4.677 4.120 -0.000 0.000 0.297 33 V C -0.459 175.548 176.094 -0.145 0.000 1.027 33 V CA -0.425 61.772 62.300 -0.171 0.000 0.855 33 V CB 1.642 33.396 31.823 -0.115 0.000 0.995 33 V HN 0.489 nan 8.190 nan 0.000 0.424 34 I N 3.407 123.898 120.570 -0.133 0.000 2.406 34 I HA 0.523 4.692 4.170 -0.000 0.000 0.290 34 I C 0.085 176.206 176.117 0.007 0.000 0.999 34 I CA -0.141 61.110 61.300 -0.082 0.000 1.124 34 I CB 2.053 39.967 38.000 -0.142 0.000 1.289 34 I HN 0.601 nan 8.210 nan 0.000 0.441 35 S N 3.297 119.046 115.700 0.082 0.000 2.537 35 S HA 0.298 4.768 4.470 -0.000 0.000 0.301 35 S C 0.614 175.373 174.600 0.265 0.000 1.092 35 S CA -0.738 57.568 58.200 0.177 0.000 1.048 35 S CB 1.023 64.296 63.200 0.121 0.000 1.053 35 S HN 0.782 nan 8.310 nan 0.000 0.501 36 N N 2.751 121.675 118.700 0.373 0.000 2.353 36 N HA 0.128 4.868 4.740 -0.000 0.000 0.185 36 N C -0.267 175.377 175.510 0.222 0.000 1.098 36 N CA 0.054 53.335 53.050 0.385 0.000 0.872 36 N CB 0.164 38.920 38.487 0.448 0.000 0.970 36 N HN 0.325 nan 8.380 nan 0.000 0.467 37 K N 0.375 120.868 120.400 0.154 0.000 2.371 37 K HA 0.545 4.864 4.320 -0.000 0.000 0.251 37 K C -1.021 175.619 176.600 0.067 0.000 0.934 37 K CA -0.969 55.369 56.287 0.086 0.000 0.798 37 K CB 2.268 34.806 32.500 0.064 0.000 1.204 37 K HN 0.088 nan 8.250 nan 0.000 0.427 38 A N 1.178 124.023 122.820 0.042 0.000 2.351 38 A HA 0.515 4.835 4.320 -0.000 0.000 0.257 38 A C 0.835 178.435 177.584 0.026 0.000 1.087 38 A CA 0.636 52.693 52.037 0.033 0.000 0.798 38 A CB -0.043 18.970 19.000 0.021 0.000 1.033 38 A HN 1.149 nan 8.150 nan 0.000 0.488 39 A N -0.442 122.392 122.820 0.023 0.000 2.887 39 A HA -0.065 4.255 4.320 -0.000 0.000 0.257 39 A C 0.673 178.269 177.584 0.019 0.000 1.372 39 A CA 0.943 52.990 52.037 0.018 0.000 0.879 39 A CB -2.878 16.129 19.000 0.012 0.000 1.082 39 A HN 2.407 nan 8.150 nan 0.000 0.703 40 V N -3.501 116.429 119.914 0.027 0.000 2.607 40 V HA 0.776 4.895 4.120 -0.000 0.000 0.289 40 V C 1.485 177.593 176.094 0.023 0.000 1.053 40 V CA 0.226 62.542 62.300 0.028 0.000 0.996 40 V CB 1.005 32.852 31.823 0.040 0.000 0.995 40 V HN 1.652 nan 8.190 nan 0.000 0.476 41 A N 3.506 126.338 122.820 0.020 0.000 2.070 41 A HA 0.060 4.380 4.320 -0.000 0.000 0.220 41 A C 2.117 179.708 177.584 0.013 0.000 1.159 41 A CA 1.772 53.818 52.037 0.015 0.000 0.656 41 A CB -1.134 17.874 19.000 0.014 0.000 0.800 41 A HN 1.472 nan 8.150 nan 0.000 0.453 42 G N -0.114 108.698 108.800 0.020 0.000 2.432 42 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.219 42 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.219 42 G C 1.486 176.389 174.900 0.005 0.000 1.135 42 G CA 1.006 46.115 45.100 0.016 0.000 0.767 42 G HN 0.466 nan 8.290 nan 0.000 0.550 43 L N 0.461 121.691 121.223 0.011 0.000 2.056 43 L HA -0.040 4.299 4.340 -0.000 0.000 0.207 43 L C 2.514 179.382 176.870 -0.004 0.000 1.078 43 L CA 1.179 56.020 54.840 0.003 0.000 0.749 43 L CB -0.335 41.732 42.059 0.013 0.000 0.901 43 L HN 0.112 nan 8.230 nan 0.000 0.433 44 D N 0.300 120.700 120.400 -0.000 0.000 2.117 44 D HA -0.179 4.461 4.640 -0.000 0.000 0.197 44 D C 2.126 178.420 176.300 -0.010 0.000 0.987 44 D CA 1.188 55.186 54.000 -0.003 0.000 0.829 44 D CB -0.071 40.729 40.800 -0.000 0.000 0.961 44 D HN 0.332 nan 8.370 nan 0.000 0.460 45 K N 0.795 121.187 120.400 -0.012 0.000 2.057 45 K HA -0.071 4.249 4.320 -0.000 0.000 0.207 45 K C 2.214 178.796 176.600 -0.029 0.000 1.049 45 K CA 1.065 57.339 56.287 -0.021 0.000 0.931 45 K CB -0.058 32.428 32.500 -0.024 0.000 0.714 45 K HN 0.017 nan 8.250 nan 0.000 0.440 46 A N 1.788 124.589 122.820 -0.031 0.000 1.877 46 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 46 A C 1.923 179.487 177.584 -0.034 0.000 1.186 46 A CA 1.583 53.595 52.037 -0.042 0.000 0.620 46 A CB -0.416 18.555 19.000 -0.050 0.000 0.822 46 A HN 0.304 nan 8.150 nan 0.000 0.443 47 E N -0.563 119.622 120.200 -0.024 0.000 2.106 47 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 47 E C 2.238 178.830 176.600 -0.014 0.000 0.984 47 E CA 1.019 57.409 56.400 -0.016 0.000 0.806 47 E CB -0.165 29.530 29.700 -0.008 0.000 0.750 47 E HN 0.510 nan 8.360 nan 0.000 0.458 48 R N 0.314 120.805 120.500 -0.015 0.000 2.189 48 R HA -0.017 4.322 4.340 -0.000 0.000 0.223 48 R C 1.946 178.236 176.300 -0.017 0.000 1.092 48 R CA 0.957 57.049 56.100 -0.013 0.000 0.989 48 R CB -0.032 30.260 30.300 -0.013 0.000 0.876 48 R HN 0.074 nan 8.270 nan 0.000 0.457 49 A N -0.090 122.716 122.820 -0.023 0.000 2.251 49 A HA 0.233 4.553 4.320 -0.000 0.000 0.209 49 A C 1.271 178.842 177.584 -0.023 0.000 1.187 49 A CA 0.610 52.631 52.037 -0.026 0.000 0.823 49 A CB 0.050 19.028 19.000 -0.037 0.000 0.846 49 A HN 0.382 nan 8.150 nan 0.000 0.486 50 G N -0.516 108.273 108.800 -0.018 0.000 2.182 50 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.248 50 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.248 50 G C -0.069 174.822 174.900 -0.015 0.000 1.042 50 G CA 0.361 45.454 45.100 -0.012 0.000 0.775 50 G HN 0.490 nan 8.290 nan 0.000 0.501 51 I N 0.846 121.398 120.570 -0.030 0.000 2.377 51 I HA 0.320 4.490 4.170 -0.000 0.000 0.293 51 I C -1.877 174.205 176.117 -0.059 0.000 0.987 51 I CA -2.626 58.644 61.300 -0.050 0.000 1.185 51 I CB 1.804 39.760 38.000 -0.073 0.000 1.341 51 I HN -0.147 nan 8.210 nan 0.000 0.455 52 P HA 0.076 nan 4.420 nan 0.000 0.268 52 P C -0.537 176.682 177.300 -0.135 0.000 1.208 52 P CA 0.006 63.062 63.100 -0.072 0.000 0.777 52 P CB 0.463 32.123 31.700 -0.067 0.000 0.875 53 T N 0.059 114.565 114.554 -0.080 0.000 2.901 53 T HA 0.778 5.128 4.350 -0.000 0.000 0.293 53 T C -0.616 174.060 174.700 -0.041 0.000 1.084 53 T CA -1.031 61.023 62.100 -0.076 0.000 1.008 53 T CB 1.723 70.570 68.868 -0.035 0.000 1.170 53 T HN 0.165 nan 8.240 nan 0.000 0.509 54 R N 0.646 121.128 120.500 -0.030 0.000 2.584 54 R HA 0.557 4.897 4.340 -0.000 0.000 0.276 54 R C -1.639 174.687 176.300 0.044 0.000 1.046 54 R CA -0.695 55.416 56.100 0.019 0.000 0.906 54 R CB 2.335 32.648 30.300 0.022 0.000 1.215 54 R HN 0.632 nan 8.270 nan 0.000 0.449 55 V N 4.734 124.692 119.914 0.072 0.000 2.350 55 V HA 0.480 4.600 4.120 -0.000 0.000 0.276 55 V C 0.392 176.577 176.094 0.152 0.000 1.028 55 V CA -0.519 61.845 62.300 0.106 0.000 0.860 55 V CB 1.379 33.253 31.823 0.085 0.000 0.990 55 V HN 0.544 nan 8.190 nan 0.000 0.453 56 I N 4.634 125.338 120.570 0.224 0.000 2.428 56 I HA 0.298 4.468 4.170 -0.000 0.000 0.279 56 I C 0.153 176.545 176.117 0.458 0.000 1.040 56 I CA -0.397 61.108 61.300 0.342 0.000 1.171 56 I CB 1.121 39.293 38.000 0.287 0.000 1.312 56 I HN 0.520 nan 8.210 nan 0.000 0.470 57 N N 5.764 124.652 118.700 0.314 0.000 2.399 57 N HA -0.040 4.700 4.740 -0.000 0.000 0.259 57 N C 1.508 177.089 175.510 0.118 0.000 1.160 57 N CA 0.116 53.247 53.050 0.135 0.000 0.946 57 N CB 0.483 38.979 38.487 0.016 0.000 1.156 57 N HN 0.519 nan 8.380 nan 0.000 0.489 58 H N 3.273 122.252 119.070 -0.151 0.000 2.457 58 H HA -0.089 4.466 4.556 -0.001 0.000 0.297 58 H C 0.272 175.501 175.328 -0.165 0.000 1.092 58 H CA 1.148 56.827 56.048 -0.614 0.000 1.309 58 H CB 0.218 29.174 29.762 -1.342 0.000 1.382 58 H HN 0.502 nan 8.280 nan 0.000 0.535 59 K N 0.704 120.772 120.400 -0.554 0.000 2.504 59 K HA 0.088 4.408 4.320 -0.000 0.000 0.195 59 K C 1.718 178.235 176.600 -0.137 0.000 1.036 59 K CA 0.304 56.406 56.287 -0.308 0.000 0.984 59 K CB 0.260 32.546 32.500 -0.357 0.000 0.788 59 K HN 0.324 nan 8.250 nan 0.000 0.488 60 L N 0.230 121.385 121.223 -0.112 0.000 2.592 60 L HA 0.111 4.451 4.340 -0.000 0.000 0.227 60 L C -0.248 176.377 176.870 -0.408 0.000 1.127 60 L CA -0.063 54.626 54.840 -0.252 0.000 0.884 60 L CB 0.042 41.896 42.059 -0.342 0.000 1.065 60 L HN 0.048 nan 8.230 nan 0.000 0.457 61 Y N -0.752 119.566 120.300 0.030 0.000 2.485 61 Y HA 0.187 4.737 4.550 -0.001 0.000 0.345 61 Y C 1.160 177.092 175.900 0.053 0.000 0.998 61 Y CA -1.249 56.896 58.100 0.076 0.000 1.059 61 Y CB 1.283 39.843 38.460 0.167 0.000 1.234 61 Y HN -0.098 nan 8.280 nan 0.000 0.461 62 K N 0.445 120.963 120.400 0.196 0.000 2.217 62 K HA 0.035 4.355 4.320 -0.000 0.000 0.202 62 K C -0.140 176.533 176.600 0.121 0.000 1.051 62 K CA 1.123 57.481 56.287 0.118 0.000 0.952 62 K CB -0.001 32.551 32.500 0.088 0.000 0.736 62 K HN 0.749 nan 8.250 nan 0.000 0.453 63 N N -0.678 118.119 118.700 0.161 0.000 3.204 63 N HA 0.187 4.926 4.740 -0.000 0.000 0.285 63 N C -0.132 175.473 175.510 0.159 0.000 1.536 63 N CA -0.950 52.178 53.050 0.130 0.000 0.832 63 N CB 1.079 39.626 38.487 0.100 0.000 1.645 63 N HN -0.214 nan 8.380 nan 0.000 0.586 64 R N -0.126 120.451 120.500 0.129 0.000 2.075 64 R HA 0.024 4.364 4.340 -0.000 0.000 0.232 64 R C 1.976 178.360 176.300 0.140 0.000 1.126 64 R CA 1.300 57.492 56.100 0.153 0.000 0.963 64 R CB -0.347 30.018 30.300 0.109 0.000 0.858 64 R HN 0.370 nan 8.270 nan 0.000 0.435 65 V N 1.469 121.448 119.914 0.108 0.000 2.332 65 V HA -0.267 3.852 4.120 -0.000 0.000 0.248 65 V C 2.027 178.159 176.094 0.065 0.000 1.055 65 V CA 1.900 64.254 62.300 0.091 0.000 1.038 65 V CB -0.374 31.503 31.823 0.090 0.000 0.651 65 V HN 0.396 nan 8.190 nan 0.000 0.450 66 E N -0.815 119.437 120.200 0.087 0.000 2.072 66 E HA -0.206 4.143 4.350 -0.000 0.000 0.190 66 E C 2.087 178.591 176.600 -0.161 0.000 0.982 66 E CA 1.391 57.835 56.400 0.072 0.000 0.803 66 E CB -0.236 29.595 29.700 0.218 0.000 0.755 66 E HN 0.639 nan 8.360 nan 0.000 0.453 67 F N 3.000 122.735 119.950 -0.358 0.000 2.102 67 F HA -0.191 4.336 4.527 -0.000 0.000 0.298 67 F C 1.585 177.131 175.800 -0.424 0.000 1.105 67 F CA 1.685 59.275 58.000 -0.684 0.000 1.239 67 F CB -0.221 38.611 39.000 -0.279 0.000 0.991 67 F HN -0.146 nan 8.300 nan 0.000 0.474 68 D N -0.079 120.048 120.400 -0.454 0.000 2.149 68 D HA -0.151 4.489 4.640 -0.000 0.000 0.198 68 D C 2.486 178.656 176.300 -0.217 0.000 0.990 68 D CA 1.573 55.251 54.000 -0.537 0.000 0.839 68 D CB -0.531 40.106 40.800 -0.271 0.000 0.948 68 D HN 0.296 nan 8.370 nan 0.000 0.460 69 S N 0.463 116.107 115.700 -0.093 0.000 2.356 69 S HA -0.138 4.332 4.470 -0.000 0.000 0.223 69 S C 2.146 176.722 174.600 -0.041 0.000 1.032 69 S CA 1.094 59.300 58.200 0.012 0.000 1.005 69 S CB -0.311 62.913 63.200 0.038 0.000 0.867 69 S HN 0.386 nan 8.310 nan 0.000 0.449 70 A N 1.557 124.274 122.820 -0.172 0.000 1.917 70 A HA -0.122 4.197 4.320 -0.000 0.000 0.219 70 A C 2.071 179.575 177.584 -0.134 0.000 1.182 70 A CA 1.425 53.383 52.037 -0.132 0.000 0.633 70 A CB -0.807 18.064 19.000 -0.216 0.000 0.819 70 A HN 0.499 nan 8.150 nan 0.000 0.448 71 I N -0.644 119.746 120.570 -0.301 0.000 2.179 71 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 71 I C 2.270 178.392 176.117 0.009 0.000 1.088 71 I CA 1.875 63.027 61.300 -0.247 0.000 1.357 71 I CB -0.458 37.211 38.000 -0.551 0.000 1.051 71 I HN 0.312 nan 8.210 nan 0.000 0.409 72 D N 0.915 121.421 120.400 0.177 0.000 2.182 72 D HA -0.182 4.458 4.640 -0.000 0.000 0.201 72 D C 2.254 178.666 176.300 0.187 0.000 0.986 72 D CA 0.940 55.119 54.000 0.299 0.000 0.847 72 D CB 0.001 41.016 40.800 0.359 0.000 0.942 72 D HN 0.215 nan 8.370 nan 0.000 0.467 73 L N -0.332 120.962 121.223 0.118 0.000 2.046 73 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 73 L C 2.192 179.134 176.870 0.121 0.000 1.077 73 L CA 0.899 55.799 54.840 0.101 0.000 0.747 73 L CB -0.172 41.934 42.059 0.079 0.000 0.896 73 L HN 0.045 nan 8.230 nan 0.000 0.432 74 V N 0.236 120.225 119.914 0.125 0.000 2.358 74 V HA -0.305 3.815 4.120 -0.000 0.000 0.246 74 V C 2.455 178.702 176.094 0.255 0.000 1.047 74 V CA 1.517 63.936 62.300 0.198 0.000 1.035 74 V CB -0.387 31.516 31.823 0.134 0.000 0.658 74 V HN 0.385 nan 8.190 nan 0.000 0.452 75 L N -0.435 120.888 121.223 0.167 0.000 2.042 75 L HA -0.160 4.179 4.340 -0.000 0.000 0.210 75 L C 2.748 179.770 176.870 0.254 0.000 1.076 75 L CA 1.458 56.409 54.840 0.184 0.000 0.749 75 L CB -0.717 41.423 42.059 0.135 0.000 0.893 75 L HN 0.326 nan 8.230 nan 0.000 0.432 76 E N 0.230 120.559 120.200 0.215 0.000 2.072 76 E HA -0.209 4.140 4.350 -0.000 0.000 0.191 76 E C 2.037 178.688 176.600 0.086 0.000 0.985 76 E CA 0.855 57.341 56.400 0.143 0.000 0.801 76 E CB -0.130 29.628 29.700 0.096 0.000 0.750 76 E HN 0.488 nan 8.360 nan 0.000 0.452 77 E N -0.530 119.714 120.200 0.074 0.000 2.147 77 E HA -0.184 4.165 4.350 -0.000 0.000 0.199 77 E C 1.182 177.658 176.600 -0.208 0.000 1.005 77 E CA 1.099 57.463 56.400 -0.061 0.000 0.810 77 E CB -0.100 29.581 29.700 -0.032 0.000 0.736 77 E HN 0.172 nan 8.360 nan 0.000 0.460 78 F N -0.848 119.120 119.950 0.029 0.000 2.695 78 F HA 0.210 4.738 4.527 0.001 0.000 0.303 78 F C 0.875 176.693 175.800 0.030 0.000 1.091 78 F CA -0.017 57.995 58.000 0.020 0.000 1.300 78 F CB 0.830 39.834 39.000 0.006 0.000 1.071 78 F HN -0.300 nan 8.300 nan 0.000 0.578 79 S N 1.415 117.211 115.700 0.160 0.000 3.706 79 S HA -0.148 4.322 4.470 -0.000 0.000 0.363 79 S C 0.029 174.722 174.600 0.155 0.000 0.999 79 S CA -0.290 57.982 58.200 0.120 0.000 1.143 79 S CB -1.336 61.903 63.200 0.065 0.000 0.902 79 S HN 0.088 nan 8.310 nan 0.000 0.476 80 I N 2.268 122.969 120.570 0.219 0.000 2.496 80 I HA 0.193 4.362 4.170 -0.000 0.000 0.285 80 I C 1.475 177.775 176.117 0.304 0.000 1.080 80 I CA 0.000 61.428 61.300 0.213 0.000 1.404 80 I CB 0.962 39.042 38.000 0.132 0.000 1.403 80 I HN 0.311 nan 8.210 nan 0.000 0.539 81 D N 5.647 126.171 120.400 0.206 0.000 2.262 81 D HA 0.206 4.846 4.640 -0.000 0.000 0.212 81 D C 0.517 176.996 176.300 0.298 0.000 0.964 81 D CA 1.172 55.296 54.000 0.207 0.000 0.875 81 D CB 1.023 41.884 40.800 0.101 0.000 0.996 81 D HN 0.349 nan 8.370 nan 0.000 0.497 82 I N 0.938 121.619 120.570 0.186 0.000 2.582 82 I HA 0.198 4.368 4.170 -0.000 0.000 0.292 82 I C -0.879 175.214 176.117 -0.039 0.000 1.066 82 I CA -0.833 60.542 61.300 0.125 0.000 1.053 82 I CB 3.308 41.350 38.000 0.069 0.000 1.241 82 I HN -0.383 nan 8.210 nan 0.000 0.421 83 V N 4.566 124.416 119.914 -0.107 0.000 2.459 83 V HA 0.366 4.486 4.120 -0.000 0.000 0.295 83 V C -0.563 175.470 176.094 -0.103 0.000 1.029 83 V CA -0.469 61.689 62.300 -0.236 0.000 0.874 83 V CB 1.657 33.200 31.823 -0.465 0.000 0.985 83 V HN 0.785 nan 8.190 nan 0.000 0.438 84 C N 6.130 125.363 119.300 -0.112 0.000 2.298 84 C HA 0.566 5.025 4.460 -0.000 0.000 0.323 84 C C 0.099 175.110 174.990 0.034 0.000 1.284 84 C CA -0.880 58.137 59.018 -0.002 0.000 1.577 84 C CB 0.428 28.058 27.740 -0.182 0.000 2.249 84 C HN 0.718 nan 8.230 nan 0.000 0.497 85 L N 3.812 125.128 121.223 0.155 0.000 2.261 85 L HA 0.542 4.881 4.340 -0.000 0.000 0.289 85 L C 0.497 177.540 176.870 0.289 0.000 1.059 85 L CA 0.086 55.010 54.840 0.140 0.000 0.816 85 L CB 0.546 42.681 42.059 0.127 0.000 1.191 85 L HN 0.805 nan 8.230 nan 0.000 0.431 86 A N 2.700 125.685 122.820 0.274 0.000 2.709 86 A HA 0.598 4.918 4.320 -0.000 0.000 0.332 86 A C 0.857 178.576 177.584 0.225 0.000 1.241 86 A CA 0.091 52.329 52.037 0.335 0.000 0.782 86 A CB 0.585 19.768 19.000 0.305 0.000 1.109 86 A HN 0.976 nan 8.150 nan 0.000 0.472 87 G N 0.503 109.415 108.800 0.187 0.000 2.160 87 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.251 87 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.251 87 G C -0.025 174.978 174.900 0.172 0.000 1.008 87 G CA 0.402 45.589 45.100 0.144 0.000 0.724 87 G HN 1.239 nan 8.290 nan 0.000 0.514 88 F N 0.838 120.816 119.950 0.046 0.000 2.456 88 F HA 0.653 5.179 4.527 -0.000 0.000 0.358 88 F C 1.159 176.971 175.800 0.020 0.000 1.095 88 F CA -1.020 56.999 58.000 0.032 0.000 1.216 88 F CB 0.662 39.679 39.000 0.027 0.000 1.125 88 F HN 0.016 nan 8.300 nan 0.000 0.549 89 M N 5.624 124.863 119.600 -0.601 0.000 2.405 89 M HA 0.228 4.708 4.480 -0.000 0.000 0.292 89 M C -0.370 175.606 176.300 -0.541 0.000 1.111 89 M CA 0.175 55.225 55.300 -0.418 0.000 0.979 89 M CB -0.290 32.154 32.600 -0.260 0.000 1.426 89 M HN 0.332 nan 8.290 nan 0.000 0.509 90 R N 1.127 121.086 120.500 -0.902 0.000 2.338 90 R HA 0.448 4.788 4.340 -0.000 0.000 0.317 90 R C -0.219 175.989 176.300 -0.152 0.000 0.968 90 R CA -0.820 54.956 56.100 -0.541 0.000 0.849 90 R CB 1.323 31.303 30.300 -0.534 0.000 1.128 90 R HN 0.020 nan 8.270 nan 0.000 0.448 91 I N 4.618 125.144 120.570 -0.075 0.000 2.618 91 I HA 0.034 4.204 4.170 -0.000 0.000 0.284 91 I C 0.783 176.948 176.117 0.080 0.000 1.146 91 I CA -0.195 61.123 61.300 0.030 0.000 1.425 91 I CB -0.256 37.752 38.000 0.012 0.000 1.383 91 I HN 0.346 nan 8.210 nan 0.000 0.562 92 L N 5.746 127.043 121.223 0.124 0.000 2.325 92 L HA 0.323 4.662 4.340 -0.000 0.000 0.279 92 L C 0.843 177.790 176.870 0.130 0.000 1.054 92 L CA -0.556 54.346 54.840 0.104 0.000 0.804 92 L CB 1.286 43.402 42.059 0.095 0.000 1.200 92 L HN 0.731 nan 8.230 nan 0.000 0.436 93 S N 1.009 116.785 115.700 0.126 0.000 2.584 93 S HA 0.133 4.602 4.470 -0.000 0.000 0.270 93 S C 1.315 176.020 174.600 0.175 0.000 1.346 93 S CA -0.219 58.063 58.200 0.137 0.000 1.018 93 S CB 1.238 64.514 63.200 0.127 0.000 0.899 93 S HN 0.811 nan 8.310 nan 0.000 0.542 94 G N 1.934 110.813 108.800 0.130 0.000 2.553 94 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.218 94 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.218 94 G C -1.001 173.977 174.900 0.130 0.000 1.195 94 G CA 1.140 46.310 45.100 0.117 0.000 0.779 94 G HN 0.680 nan 8.290 nan 0.000 0.577 95 P HA -0.089 nan 4.420 nan 0.000 0.215 95 P C 1.618 179.012 177.300 0.157 0.000 1.153 95 P CA 0.702 63.869 63.100 0.112 0.000 0.853 95 P CB -0.149 31.612 31.700 0.102 0.000 0.788 96 F N 0.141 120.148 119.950 0.096 0.000 2.095 96 F HA -0.210 4.316 4.527 -0.001 0.000 0.298 96 F C 2.049 177.983 175.800 0.224 0.000 1.104 96 F CA 1.451 59.551 58.000 0.166 0.000 1.232 96 F CB -0.763 38.305 39.000 0.114 0.000 0.987 96 F HN -0.305 nan 8.300 nan 0.000 0.475 97 V N 0.151 120.280 119.914 0.358 0.000 2.358 97 V HA -0.318 3.802 4.120 -0.000 0.000 0.246 97 V C 2.279 178.449 176.094 0.126 0.000 1.047 97 V CA 2.193 64.651 62.300 0.263 0.000 1.035 97 V CB -0.731 31.231 31.823 0.230 0.000 0.658 97 V HN 0.392 nan 8.190 nan 0.000 0.452 98 Q N -0.208 119.638 119.800 0.076 0.000 2.050 98 Q HA -0.279 4.060 4.340 -0.000 0.000 0.202 98 Q C 2.387 178.342 176.000 -0.074 0.000 0.980 98 Q CA 2.096 57.902 55.803 0.005 0.000 0.840 98 Q CB -0.262 28.478 28.738 0.004 0.000 0.898 98 Q HN 0.583 nan 8.270 nan 0.000 0.424 99 K N -0.064 120.258 120.400 -0.130 0.000 2.063 99 K HA -0.187 4.132 4.320 -0.000 0.000 0.208 99 K C 1.037 177.336 176.600 -0.502 0.000 1.048 99 K CA 1.442 57.529 56.287 -0.335 0.000 0.928 99 K CB -0.091 32.161 32.500 -0.413 0.000 0.713 99 K HN 0.237 nan 8.250 nan 0.000 0.442 100 W N 1.686 122.822 121.300 -0.273 0.000 3.405 100 W HA 0.160 4.819 4.660 -0.001 0.000 0.300 100 W C 0.023 176.475 176.519 -0.112 0.000 1.286 100 W CA -0.822 56.384 57.345 -0.231 0.000 1.762 100 W CB -0.325 28.925 29.460 -0.350 0.000 1.087 100 W HN 0.074 nan 8.180 nan 0.000 0.703 101 N N 0.935 119.642 118.700 0.011 0.000 2.365 101 N HA 0.145 4.885 4.740 -0.000 0.000 0.265 101 N C 1.204 176.661 175.510 -0.089 0.000 1.288 101 N CA 2.013 55.052 53.050 -0.020 0.000 0.869 101 N CB 0.455 38.905 38.487 -0.061 0.000 1.071 101 N HN 0.291 nan 8.380 nan 0.000 0.480 102 G N 3.095 111.800 108.800 -0.159 0.000 2.179 102 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.260 102 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.260 102 G C 0.541 175.431 174.900 -0.016 0.000 0.977 102 G CA 0.357 45.220 45.100 -0.394 0.000 0.641 102 G HN 0.602 nan 8.290 nan 0.000 0.533 103 K N -1.062 119.449 120.400 0.186 0.000 2.520 103 K HA 0.399 4.719 4.320 -0.000 0.000 0.206 103 K C 0.292 177.091 176.600 0.332 0.000 1.122 103 K CA -0.018 56.444 56.287 0.293 0.000 1.045 103 K CB 0.828 33.506 32.500 0.297 0.000 0.932 103 K HN 0.535 nan 8.250 nan 0.000 0.571 104 M N 1.957 121.758 119.600 0.335 0.000 2.197 104 M HA 0.405 4.884 4.480 -0.000 0.000 0.301 104 M C -1.652 174.766 176.300 0.197 0.000 0.987 104 M CA -0.590 54.839 55.300 0.215 0.000 0.921 104 M CB 1.167 33.877 32.600 0.184 0.000 1.569 104 M HN -0.134 nan 8.290 nan 0.000 0.431 105 L N 3.231 124.507 121.223 0.089 0.000 2.334 105 L HA 0.655 4.994 4.340 -0.000 0.000 0.273 105 L C -0.761 176.082 176.870 -0.044 0.000 1.013 105 L CA -0.952 53.877 54.840 -0.018 0.000 0.816 105 L CB 1.908 44.005 42.059 0.064 0.000 1.278 105 L HN 0.713 nan 8.230 nan 0.000 0.431 106 N N 1.241 119.728 118.700 -0.356 0.000 2.240 106 N HA 0.552 5.291 4.740 -0.000 0.000 0.302 106 N C -1.455 173.663 175.510 -0.654 0.000 1.106 106 N CA -0.565 52.232 53.050 -0.423 0.000 0.778 106 N CB 2.209 40.455 38.487 -0.402 0.000 1.431 106 N HN 0.548 nan 8.380 nan 0.000 0.479 107 I N 1.997 122.164 120.570 -0.673 0.000 2.336 107 I HA 0.378 4.548 4.170 -0.000 0.000 0.292 107 I C -1.143 174.895 176.117 -0.132 0.000 0.991 107 I CA -0.308 60.625 61.300 -0.611 0.000 1.227 107 I CB 0.574 38.021 38.000 -0.922 0.000 1.366 107 I HN 0.720 nan 8.210 nan 0.000 0.466 108 H N 8.154 127.171 119.070 -0.088 0.000 2.589 108 H HA 0.582 5.138 4.556 -0.001 0.000 0.351 108 H C -2.489 172.823 175.328 -0.028 0.000 1.074 108 H CA -2.216 53.830 56.048 -0.004 0.000 1.203 108 H CB 2.185 31.998 29.762 0.085 0.000 1.558 108 H HN 0.351 nan 8.280 nan 0.000 0.522 109 P HA 0.091 nan 4.420 nan 0.000 0.226 109 P C -1.023 176.068 177.300 -0.349 0.000 1.758 109 P CA 0.074 62.951 63.100 -0.373 0.000 0.896 109 P CB -0.325 31.149 31.700 -0.376 0.000 1.784 110 S N -0.574 115.057 115.700 -0.115 0.000 2.638 110 S HA 0.472 4.942 4.470 -0.000 0.000 0.274 110 S C -0.692 174.023 174.600 0.192 0.000 1.157 110 S CA -0.942 57.348 58.200 0.150 0.000 0.826 110 S CB 0.871 64.273 63.200 0.337 0.000 1.139 110 S HN -0.031 nan 8.310 nan 0.000 0.474 111 L N 2.299 123.610 121.223 0.147 0.000 2.401 111 L HA 0.328 4.667 4.340 -0.000 0.000 0.283 111 L C -0.242 176.638 176.870 0.016 0.000 1.151 111 L CA -0.472 54.412 54.840 0.074 0.000 0.942 111 L CB -0.332 41.756 42.059 0.048 0.000 1.283 111 L HN 0.535 nan 8.230 nan 0.000 0.442 112 L N 5.412 126.640 121.223 0.009 0.000 2.506 112 L HA 0.029 4.369 4.340 -0.000 0.000 0.281 112 L C -0.830 175.987 176.870 -0.088 0.000 1.228 112 L CA -0.940 53.846 54.840 -0.090 0.000 0.850 112 L CB 0.301 42.255 42.059 -0.175 0.000 1.110 112 L HN 0.422 nan 8.230 nan 0.000 0.496 113 P HA 0.033 nan 4.420 nan 0.000 0.253 113 P C 0.125 177.307 177.300 -0.197 0.000 1.260 113 P CA 0.037 63.046 63.100 -0.151 0.000 0.800 113 P CB 0.367 31.993 31.700 -0.124 0.000 1.162 114 S N 0.878 116.420 115.700 -0.263 0.000 2.562 114 S HA 0.225 4.695 4.470 -0.000 0.000 0.281 114 S C 0.017 174.421 174.600 -0.326 0.000 1.333 114 S CA -0.028 57.849 58.200 -0.539 0.000 1.052 114 S CB -0.595 62.072 63.200 -0.888 0.000 0.884 114 S HN 0.135 nan 8.310 nan 0.000 0.506 115 F N -0.333 119.627 119.950 0.017 0.000 2.983 115 F HA -0.187 4.340 4.527 -0.001 0.000 0.288 115 F C 0.554 176.420 175.800 0.110 0.000 0.980 115 F CA -0.114 57.915 58.000 0.049 0.000 0.965 115 F CB -2.174 36.851 39.000 0.042 0.000 0.967 115 F HN 0.469 nan 8.300 nan 0.000 0.800 116 K N 0.603 121.063 120.400 0.099 0.000 2.276 116 K HA 0.515 4.835 4.320 -0.000 0.000 0.259 116 K C 1.032 177.695 176.600 0.105 0.000 1.001 116 K CA 0.377 56.647 56.287 -0.028 0.000 0.927 116 K CB 0.471 32.913 32.500 -0.097 0.000 0.969 116 K HN 0.735 nan 8.250 nan 0.000 0.490 117 G N -0.126 108.737 108.800 0.106 0.000 2.661 117 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.685 117 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.685 117 G C 0.381 175.372 174.900 0.152 0.000 1.298 117 G CA -0.202 44.963 45.100 0.108 0.000 0.855 117 G HN 0.568 nan 8.290 nan 0.000 0.560 118 S N -0.691 115.047 115.700 0.063 0.000 2.522 118 S HA 0.004 4.474 4.470 -0.000 0.000 0.227 118 S C 1.109 175.692 174.600 -0.029 0.000 0.986 118 S CA 1.273 59.483 58.200 0.018 0.000 0.929 118 S CB -0.116 63.082 63.200 -0.004 0.000 0.769 118 S HN 1.650 nan 8.310 nan 0.000 0.529 119 N N 1.136 119.822 118.700 -0.024 0.000 2.761 119 N HA 0.492 5.232 4.740 -0.000 0.000 0.317 119 N C 0.689 176.136 175.510 -0.105 0.000 1.546 119 N CA 0.074 53.092 53.050 -0.054 0.000 1.015 119 N CB 0.398 38.869 38.487 -0.027 0.000 1.343 119 N HN 0.252 nan 8.380 nan 0.000 0.504 120 A N 0.619 123.317 122.820 -0.202 0.000 1.930 120 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 120 A C 1.701 179.067 177.584 -0.362 0.000 1.175 120 A CA 1.027 52.922 52.037 -0.237 0.000 0.627 120 A CB -0.725 18.093 19.000 -0.303 0.000 0.815 120 A HN 0.493 nan 8.150 nan 0.000 0.443 121 H N -0.526 118.443 119.070 -0.168 0.000 2.321 121 H HA -0.137 4.419 4.556 -0.000 0.000 0.300 121 H C 2.039 177.242 175.328 -0.208 0.000 1.087 121 H CA 1.646 57.583 56.048 -0.185 0.000 1.319 121 H CB -0.541 29.146 29.762 -0.124 0.000 1.379 121 H HN 0.769 nan 8.280 nan 0.000 0.501 122 E N 1.120 121.293 120.200 -0.046 0.000 2.085 122 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 122 E C 2.026 178.532 176.600 -0.157 0.000 0.994 122 E CA 1.167 57.521 56.400 -0.078 0.000 0.801 122 E CB 0.119 29.792 29.700 -0.046 0.000 0.743 122 E HN 0.546 nan 8.360 nan 0.000 0.453 123 Q N -0.218 119.440 119.800 -0.236 0.000 2.084 123 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 123 Q C 2.190 177.768 176.000 -0.703 0.000 0.978 123 Q CA 1.304 56.906 55.803 -0.334 0.000 0.844 123 Q CB -0.124 28.479 28.738 -0.225 0.000 0.898 123 Q HN 0.338 nan 8.270 nan 0.000 0.426 124 A N 0.943 123.173 122.820 -0.984 0.000 1.873 124 A HA -0.144 4.176 4.320 -0.000 0.000 0.215 124 A C 2.083 179.454 177.584 -0.355 0.000 1.186 124 A CA 1.030 52.483 52.037 -0.974 0.000 0.616 124 A CB -0.677 17.949 19.000 -0.623 0.000 0.823 124 A HN 0.269 nan 8.150 nan 0.000 0.442 125 L N -0.746 120.341 121.223 -0.227 0.000 2.046 125 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 125 L C 2.692 179.510 176.870 -0.086 0.000 1.077 125 L CA 1.920 56.692 54.840 -0.114 0.000 0.747 125 L CB -0.504 41.507 42.059 -0.081 0.000 0.896 125 L HN 0.634 nan 8.230 nan 0.000 0.432 126 E N -0.395 119.745 120.200 -0.100 0.000 2.106 126 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 126 E C 1.921 178.509 176.600 -0.021 0.000 0.984 126 E CA 1.612 57.981 56.400 -0.052 0.000 0.806 126 E CB 0.132 29.804 29.700 -0.047 0.000 0.750 126 E HN 0.341 nan 8.360 nan 0.000 0.458 127 T N -0.994 113.546 114.554 -0.023 0.000 2.942 127 T HA 0.068 4.417 4.350 -0.000 0.000 0.265 127 T C 1.136 175.874 174.700 0.063 0.000 1.062 127 T CA 1.075 63.217 62.100 0.070 0.000 1.139 127 T CB 0.027 69.032 68.868 0.230 0.000 0.883 127 T HN 0.496 nan 8.240 nan 0.000 0.468 128 G N 1.587 110.404 108.800 0.028 0.000 2.130 128 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.216 128 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.216 128 G C 0.287 175.218 174.900 0.052 0.000 0.999 128 G CA -0.016 45.100 45.100 0.028 0.000 0.686 128 G HN 0.908 nan 8.290 nan 0.000 0.515 129 V N -0.986 118.981 119.914 0.089 0.000 2.901 129 V HA 0.609 4.729 4.120 -0.000 0.000 0.307 129 V C 1.481 177.613 176.094 0.063 0.000 1.084 129 V CA 1.409 63.775 62.300 0.110 0.000 1.184 129 V CB 1.062 33.013 31.823 0.213 0.000 0.941 129 V HN 1.096 nan 8.190 nan 0.000 0.493 130 T N 0.120 114.707 114.554 0.056 0.000 3.040 130 T HA 0.313 4.663 4.350 -0.000 0.000 0.250 130 T C 0.324 175.050 174.700 0.043 0.000 1.058 130 T CA 0.203 62.326 62.100 0.037 0.000 0.988 130 T CB 0.076 68.960 68.868 0.027 0.000 0.993 130 T HN 0.658 nan 8.240 nan 0.000 0.519 131 V N 1.245 121.197 119.914 0.063 0.000 2.577 131 V HA 0.661 4.781 4.120 -0.000 0.000 0.303 131 V C -0.022 176.135 176.094 0.105 0.000 1.042 131 V CA -0.599 61.740 62.300 0.066 0.000 0.872 131 V CB 1.613 33.467 31.823 0.051 0.000 0.998 131 V HN 0.458 nan 8.190 nan 0.000 0.423 132 T N 2.654 117.268 114.554 0.101 0.000 2.572 132 T HA 0.970 5.319 4.350 -0.000 0.000 0.244 132 T C 0.006 174.767 174.700 0.102 0.000 0.860 132 T CA 0.228 62.413 62.100 0.142 0.000 1.125 132 T CB 1.827 70.788 68.868 0.154 0.000 1.491 132 T HN 1.245 nan 8.240 nan 0.000 0.532 133 G N -0.643 108.219 108.800 0.104 0.000 2.360 133 G HA2 0.450 4.409 3.960 -0.000 0.000 0.276 133 G HA3 0.450 4.409 3.960 -0.000 0.000 0.276 133 G C -0.974 173.965 174.900 0.064 0.000 1.256 133 G CA 0.080 45.223 45.100 0.072 0.000 0.890 133 G HN 1.506 nan 8.290 nan 0.000 0.486 134 C N -1.983 117.346 119.300 0.049 0.000 3.171 134 C HA 0.988 5.448 4.460 -0.000 0.000 0.308 134 C C -0.278 174.743 174.990 0.053 0.000 1.334 134 C CA -0.696 58.343 59.018 0.036 0.000 1.473 134 C CB 1.232 28.972 27.740 0.001 0.000 1.866 134 C HN 1.052 nan 8.230 nan 0.000 0.465 135 T N 1.168 115.762 114.554 0.067 0.000 2.971 135 T HA 0.575 4.925 4.350 -0.000 0.000 0.304 135 T C -0.850 173.879 174.700 0.048 0.000 1.038 135 T CA -0.325 61.825 62.100 0.083 0.000 1.007 135 T CB 1.608 70.554 68.868 0.129 0.000 1.055 135 T HN 0.752 nan 8.240 nan 0.000 0.451 136 V N 4.666 124.572 119.914 -0.013 0.000 2.394 136 V HA 0.582 4.702 4.120 -0.000 0.000 0.282 136 V C -0.263 175.806 176.094 -0.040 0.000 1.031 136 V CA -0.677 61.542 62.300 -0.136 0.000 0.881 136 V CB 0.602 32.340 31.823 -0.143 0.000 0.982 136 V HN 1.078 nan 8.190 nan 0.000 0.451 137 H N 2.091 121.072 119.070 -0.148 0.000 2.895 137 H HA 0.704 5.259 4.556 -0.000 0.000 0.373 137 H C -1.145 174.120 175.328 -0.104 0.000 1.174 137 H CA -1.087 54.896 56.048 -0.107 0.000 1.144 137 H CB 0.951 30.698 29.762 -0.025 0.000 1.793 137 H HN 0.320 nan 8.280 nan 0.000 0.551 138 F N 1.157 121.153 119.950 0.076 0.000 2.506 138 F HA 0.199 4.725 4.527 -0.001 0.000 0.351 138 F C 0.342 176.211 175.800 0.115 0.000 1.136 138 F CA -0.229 57.801 58.000 0.051 0.000 1.298 138 F CB 0.709 39.749 39.000 0.066 0.000 1.145 138 F HN 0.343 nan 8.300 nan 0.000 0.593 139 V N 3.858 123.945 119.914 0.288 0.000 2.432 139 V HA 0.555 4.675 4.120 -0.000 0.000 0.271 139 V C 0.373 176.608 176.094 0.234 0.000 1.046 139 V CA -0.546 61.899 62.300 0.241 0.000 0.945 139 V CB 0.513 32.444 31.823 0.181 0.000 0.992 139 V HN 0.893 nan 8.190 nan 0.000 0.471 140 A N 3.462 126.410 122.820 0.214 0.000 2.313 140 A HA 0.577 4.897 4.320 -0.000 0.000 0.323 140 A C 1.027 178.688 177.584 0.129 0.000 1.133 140 A CA -0.476 51.648 52.037 0.145 0.000 0.847 140 A CB 0.922 19.988 19.000 0.111 0.000 1.308 140 A HN 0.839 nan 8.150 nan 0.000 0.475 141 E N -0.087 120.174 120.200 0.102 0.000 2.058 141 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 141 E C -0.223 176.421 176.600 0.073 0.000 0.997 141 E CA 1.113 57.568 56.400 0.092 0.000 0.801 141 E CB -0.002 29.742 29.700 0.074 0.000 0.746 141 E HN 0.708 nan 8.360 nan 0.000 0.450 142 D N 0.320 120.752 120.400 0.054 0.000 2.472 142 D HA -0.024 4.616 4.640 -0.000 0.000 0.248 142 D C -0.937 175.381 176.300 0.030 0.000 1.174 142 D CA 0.031 54.049 54.000 0.031 0.000 0.883 142 D CB 0.784 41.593 40.800 0.014 0.000 1.149 142 D HN -0.207 nan 8.370 nan 0.000 0.488 143 V N 5.042 124.967 119.914 0.019 0.000 2.585 143 V HA -0.020 4.100 4.120 -0.000 0.000 0.296 143 V C 0.646 176.707 176.094 -0.055 0.000 1.035 143 V CA -0.023 62.287 62.300 0.017 0.000 1.084 143 V CB 0.758 32.590 31.823 0.015 0.000 0.953 143 V HN 0.730 nan 8.190 nan 0.000 0.483 144 D N 3.252 123.608 120.400 -0.074 0.000 2.811 144 D HA -0.224 4.416 4.640 -0.000 0.000 0.231 144 D C 0.741 176.801 176.300 -0.400 0.000 1.157 144 D CA 1.335 55.124 54.000 -0.352 0.000 0.716 144 D CB -0.773 39.759 40.800 -0.446 0.000 1.077 144 D HN 0.875 nan 8.370 nan 0.000 0.428 145 A N -0.804 121.882 122.820 -0.223 0.000 2.628 145 A HA 0.548 4.867 4.320 -0.000 0.000 0.267 145 A C 1.273 178.825 177.584 -0.053 0.000 1.159 145 A CA 0.538 52.488 52.037 -0.146 0.000 0.972 145 A CB 0.619 19.574 19.000 -0.076 0.000 1.211 145 A HN 0.299 nan 8.150 nan 0.000 0.576 146 G N -0.507 108.311 108.800 0.031 0.000 2.651 146 G HA2 0.408 4.367 3.960 -0.000 0.000 0.260 146 G HA3 0.408 4.367 3.960 -0.000 0.000 0.260 146 G C -0.161 174.845 174.900 0.178 0.000 1.216 146 G CA -0.307 44.902 45.100 0.182 0.000 0.913 146 G HN 0.236 nan 8.290 nan 0.000 0.535 147 Q N -0.572 119.378 119.800 0.251 0.000 2.332 147 Q HA 0.153 4.493 4.340 -0.000 0.000 0.263 147 Q C 0.223 176.373 176.000 0.250 0.000 0.979 147 Q CA 0.183 56.128 55.803 0.237 0.000 0.885 147 Q CB 1.677 30.572 28.738 0.260 0.000 1.218 147 Q HN 0.362 nan 8.270 nan 0.000 0.405 148 I N 3.475 124.144 120.570 0.164 0.000 2.471 148 I HA -0.030 4.140 4.170 -0.000 0.000 0.286 148 I C 1.319 177.507 176.117 0.118 0.000 1.079 148 I CA 0.152 61.528 61.300 0.128 0.000 1.398 148 I CB 0.520 38.572 38.000 0.087 0.000 1.403 148 I HN 0.585 nan 8.210 nan 0.000 0.530 149 I N 5.967 126.559 120.570 0.037 0.000 2.681 149 I HA 0.138 4.308 4.170 -0.000 0.000 0.247 149 I C 0.305 176.484 176.117 0.103 0.000 1.091 149 I CA 0.638 61.940 61.300 0.003 0.000 1.442 149 I CB 0.135 38.010 38.000 -0.208 0.000 1.219 149 I HN 0.332 nan 8.210 nan 0.000 0.451 150 L N -0.024 121.241 121.223 0.069 0.000 2.376 150 L HA 0.525 4.865 4.340 -0.000 0.000 0.258 150 L C -1.242 175.672 176.870 0.073 0.000 1.013 150 L CA -0.635 54.265 54.840 0.100 0.000 0.822 150 L CB 2.312 44.429 42.059 0.096 0.000 1.388 150 L HN 0.113 nan 8.230 nan 0.000 0.413 151 Q N 0.697 120.541 119.800 0.074 0.000 2.456 151 Q HA 0.550 4.890 4.340 -0.000 0.000 0.284 151 Q C -1.631 174.401 176.000 0.054 0.000 1.061 151 Q CA -0.857 54.981 55.803 0.059 0.000 0.799 151 Q CB 3.579 32.349 28.738 0.055 0.000 1.445 151 Q HN 0.468 nan 8.270 nan 0.000 0.411 152 E N 0.432 120.660 120.200 0.047 0.000 2.291 152 E HA 0.588 4.938 4.350 -0.000 0.000 0.276 152 E C -1.670 174.954 176.600 0.039 0.000 0.896 152 E CA -0.471 55.954 56.400 0.041 0.000 0.774 152 E CB 1.777 31.500 29.700 0.039 0.000 1.227 152 E HN 0.699 nan 8.360 nan 0.000 0.413 153 A N 2.771 125.612 122.820 0.035 0.000 2.340 153 A HA 0.597 4.917 4.320 -0.000 0.000 0.268 153 A C -0.706 176.897 177.584 0.031 0.000 1.100 153 A CA -0.352 51.707 52.037 0.037 0.000 0.803 153 A CB 0.951 19.970 19.000 0.032 0.000 1.043 153 A HN 0.332 nan 8.150 nan 0.000 0.488 154 V N 4.232 124.167 119.914 0.035 0.000 2.686 154 V HA 0.421 4.540 4.120 -0.000 0.000 0.306 154 V C -2.414 173.695 176.094 0.026 0.000 1.065 154 V CA -1.401 60.913 62.300 0.024 0.000 0.894 154 V CB 2.148 33.983 31.823 0.020 0.000 1.004 154 V HN 0.879 nan 8.190 nan 0.000 0.424 155 P HA 0.215 nan 4.420 nan 0.000 0.271 155 P C -0.704 176.600 177.300 0.008 0.000 1.218 155 P CA -0.029 63.080 63.100 0.015 0.000 0.780 155 P CB 1.080 32.785 31.700 0.008 0.000 0.901 156 V N 3.892 123.812 119.914 0.011 0.000 2.407 156 V HA 0.205 4.324 4.120 -0.000 0.000 0.278 156 V C 0.845 176.936 176.094 -0.005 0.000 1.037 156 V CA -0.492 61.807 62.300 -0.001 0.000 0.900 156 V CB 0.750 32.576 31.823 0.004 0.000 0.983 156 V HN 0.431 nan 8.190 nan 0.000 0.459 157 K N 3.665 124.057 120.400 -0.015 0.000 2.144 157 K HA 0.466 4.786 4.320 -0.000 0.000 0.270 157 K C -0.070 176.521 176.600 -0.015 0.000 1.005 157 K CA -0.885 55.394 56.287 -0.014 0.000 0.932 157 K CB 1.150 33.640 32.500 -0.018 0.000 1.021 157 K HN 0.447 nan 8.250 nan 0.000 0.462 158 R N -0.062 120.432 120.500 -0.010 0.000 2.538 158 R HA 0.007 4.346 4.340 -0.000 0.000 0.282 158 R C 1.133 177.424 176.300 -0.015 0.000 1.009 158 R CA 1.590 57.684 56.100 -0.011 0.000 1.063 158 R CB -0.363 29.932 30.300 -0.007 0.000 0.945 158 R HN 1.010 nan 8.270 nan 0.000 0.414 159 G N 1.813 110.603 108.800 -0.017 0.000 2.159 159 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.256 159 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.256 159 G C -0.276 174.608 174.900 -0.026 0.000 0.977 159 G CA 0.045 45.133 45.100 -0.019 0.000 0.652 159 G HN 0.617 nan 8.290 nan 0.000 0.531 160 D N 1.393 121.775 120.400 -0.031 0.000 2.449 160 D HA 0.443 5.082 4.640 -0.000 0.000 0.236 160 D C 1.425 177.698 176.300 -0.046 0.000 1.149 160 D CA 1.375 55.349 54.000 -0.043 0.000 0.878 160 D CB 0.882 41.651 40.800 -0.050 0.000 1.198 160 D HN 0.531 nan 8.370 nan 0.000 0.446 161 T N -2.027 112.494 114.554 -0.055 0.000 2.922 161 T HA 0.319 4.669 4.350 -0.000 0.000 0.281 161 T C 1.546 176.198 174.700 -0.079 0.000 1.005 161 T CA -0.893 61.174 62.100 -0.055 0.000 0.982 161 T CB 0.678 69.517 68.868 -0.047 0.000 1.158 161 T HN 0.029 nan 8.240 nan 0.000 0.566 162 V N 1.136 121.010 119.914 -0.068 0.000 2.282 162 V HA -0.176 3.944 4.120 -0.000 0.000 0.249 162 V C 3.102 179.107 176.094 -0.148 0.000 1.057 162 V CA 2.552 64.803 62.300 -0.083 0.000 1.032 162 V CB -1.635 30.173 31.823 -0.026 0.000 0.645 162 V HN 1.062 nan 8.190 nan 0.000 0.447 163 A N 0.649 123.409 122.820 -0.100 0.000 1.877 163 A HA -0.251 4.068 4.320 -0.000 0.000 0.216 163 A C 2.528 180.038 177.584 -0.123 0.000 1.186 163 A CA 2.816 54.794 52.037 -0.100 0.000 0.620 163 A CB -1.099 17.866 19.000 -0.059 0.000 0.822 163 A HN 0.654 nan 8.150 nan 0.000 0.443 164 T N -1.985 112.506 114.554 -0.106 0.000 2.777 164 T HA -0.101 4.249 4.350 -0.000 0.000 0.266 164 T C 1.790 176.407 174.700 -0.138 0.000 1.040 164 T CA 1.442 63.483 62.100 -0.099 0.000 1.141 164 T CB -0.484 68.343 68.868 -0.069 0.000 0.868 164 T HN 0.218 nan 8.240 nan 0.000 0.444 165 L N 1.525 122.639 121.223 -0.181 0.000 2.056 165 L HA 0.111 4.451 4.340 -0.000 0.000 0.207 165 L C 2.781 179.408 176.870 -0.406 0.000 1.078 165 L CA 1.967 56.668 54.840 -0.232 0.000 0.749 165 L CB -1.193 40.742 42.059 -0.206 0.000 0.901 165 L HN 0.378 nan 8.230 nan 0.000 0.433 166 S N -0.850 114.489 115.700 -0.601 0.000 2.370 166 S HA -0.202 4.268 4.470 -0.000 0.000 0.226 166 S C 1.931 176.364 174.600 -0.278 0.000 1.033 166 S CA 1.473 59.266 58.200 -0.679 0.000 1.011 166 S CB -0.335 62.606 63.200 -0.432 0.000 0.852 166 S HN 0.565 nan 8.310 nan 0.000 0.457 167 E N 0.829 120.917 120.200 -0.187 0.000 2.106 167 E HA -0.081 4.269 4.350 -0.000 0.000 0.192 167 E C 2.251 178.783 176.600 -0.113 0.000 0.984 167 E CA 0.644 56.975 56.400 -0.114 0.000 0.806 167 E CB -0.375 29.280 29.700 -0.075 0.000 0.750 167 E HN 0.532 nan 8.360 nan 0.000 0.458 168 R N 0.570 121.001 120.500 -0.116 0.000 2.075 168 R HA -0.081 4.259 4.340 -0.000 0.000 0.232 168 R C 2.320 178.569 176.300 -0.085 0.000 1.126 168 R CA 1.065 57.114 56.100 -0.085 0.000 0.963 168 R CB -0.036 30.222 30.300 -0.069 0.000 0.858 168 R HN -0.008 nan 8.270 nan 0.000 0.435 169 V N 1.431 121.291 119.914 -0.089 0.000 2.358 169 V HA -0.233 3.886 4.120 -0.000 0.000 0.246 169 V C 2.146 178.183 176.094 -0.096 0.000 1.047 169 V CA 1.740 64.015 62.300 -0.041 0.000 1.035 169 V CB -0.409 31.459 31.823 0.076 0.000 0.658 169 V HN 0.357 nan 8.190 nan 0.000 0.452 170 K N -0.106 120.201 120.400 -0.155 0.000 2.074 170 K HA -0.201 4.119 4.320 -0.000 0.000 0.209 170 K C 2.085 178.330 176.600 -0.592 0.000 1.048 170 K CA 1.563 57.642 56.287 -0.347 0.000 0.926 170 K CB -0.403 31.922 32.500 -0.291 0.000 0.713 170 K HN 0.381 nan 8.250 nan 0.000 0.444 171 L N 0.214 121.246 121.223 -0.319 0.000 2.079 171 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 171 L C 2.573 179.377 176.870 -0.110 0.000 1.081 171 L CA 1.251 55.976 54.840 -0.191 0.000 0.752 171 L CB -0.597 41.421 42.059 -0.067 0.000 0.896 171 L HN 0.250 nan 8.230 nan 0.000 0.433 172 A N -0.269 122.499 122.820 -0.087 0.000 1.929 172 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 172 A C 2.127 179.709 177.584 -0.002 0.000 1.176 172 A CA 1.169 53.193 52.037 -0.022 0.000 0.628 172 A CB -0.334 18.661 19.000 -0.008 0.000 0.816 172 A HN 0.409 nan 8.150 nan 0.000 0.444 173 E N -0.518 119.651 120.200 -0.051 0.000 2.085 173 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 173 E C 1.624 178.332 176.600 0.180 0.000 0.994 173 E CA 1.574 57.990 56.400 0.026 0.000 0.801 173 E CB -0.389 29.308 29.700 -0.006 0.000 0.743 173 E HN 0.858 nan 8.360 nan 0.000 0.453 174 H N -0.114 119.012 119.070 0.092 0.000 2.545 174 H HA 0.010 4.566 4.556 -0.000 0.000 0.282 174 H C 1.740 177.115 175.328 0.079 0.000 1.020 174 H CA 0.415 56.517 56.048 0.090 0.000 1.243 174 H CB 0.276 30.072 29.762 0.057 0.000 1.377 174 H HN 0.049 nan 8.280 nan 0.000 0.581 175 K N 0.675 121.180 120.400 0.175 0.000 2.121 175 K HA 0.027 4.347 4.320 -0.000 0.000 0.203 175 K C 2.180 178.855 176.600 0.125 0.000 1.041 175 K CA 0.914 57.274 56.287 0.122 0.000 0.969 175 K CB 0.211 32.762 32.500 0.086 0.000 0.799 175 K HN 0.279 nan 8.250 nan 0.000 0.456 176 I N -1.523 119.124 120.570 0.128 0.000 2.500 176 I HA -0.090 4.080 4.170 -0.000 0.000 0.252 176 I C 2.167 178.402 176.117 0.197 0.000 1.142 176 I CA 0.851 62.227 61.300 0.126 0.000 1.451 176 I CB -0.275 37.778 38.000 0.087 0.000 1.093 176 I HN -0.106 nan 8.210 nan 0.000 0.430 177 F N 3.153 123.121 119.950 0.030 0.000 2.075 177 F HA 0.052 4.579 4.527 -0.000 0.000 0.297 177 F C -0.390 175.405 175.800 -0.009 0.000 1.113 177 F CA 0.945 58.950 58.000 0.007 0.000 1.218 177 F CB -2.042 36.975 39.000 0.028 0.000 0.984 177 F HN 0.077 nan 8.300 nan 0.000 0.472 178 P HA -0.118 nan 4.420 nan 0.000 0.217 178 P C 1.594 178.905 177.300 0.018 0.000 1.150 178 P CA 2.326 65.419 63.100 -0.011 0.000 0.832 178 P CB -0.283 31.417 31.700 -0.000 0.000 0.787 179 A N -0.071 122.786 122.820 0.062 0.000 1.933 179 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 179 A C 2.293 179.898 177.584 0.036 0.000 1.175 179 A CA 2.003 54.072 52.037 0.053 0.000 0.628 179 A CB -1.528 17.517 19.000 0.075 0.000 0.814 179 A HN 0.198 nan 8.150 nan 0.000 0.444 180 A N -0.553 122.302 122.820 0.058 0.000 1.897 180 A HA 0.066 4.386 4.320 -0.000 0.000 0.215 180 A C 2.086 179.651 177.584 -0.032 0.000 1.181 180 A CA 1.518 53.559 52.037 0.007 0.000 0.620 180 A CB -0.591 18.433 19.000 0.039 0.000 0.821 180 A HN 0.664 nan 8.150 nan 0.000 0.443 181 L N -0.200 121.017 121.223 -0.010 0.000 2.012 181 L HA -0.220 4.119 4.340 -0.000 0.000 0.210 181 L C 2.447 179.284 176.870 -0.055 0.000 1.073 181 L CA 2.811 57.612 54.840 -0.064 0.000 0.748 181 L CB -0.747 41.222 42.059 -0.149 0.000 0.891 181 L HN 0.479 nan 8.230 nan 0.000 0.431 182 Q N -0.558 119.216 119.800 -0.043 0.000 2.170 182 Q HA -0.163 4.177 4.340 -0.000 0.000 0.203 182 Q C 2.089 178.065 176.000 -0.039 0.000 0.976 182 Q CA 1.891 57.675 55.803 -0.032 0.000 0.858 182 Q CB -0.448 28.281 28.738 -0.015 0.000 0.907 182 Q HN 0.646 nan 8.270 nan 0.000 0.433 183 L N -1.052 120.133 121.223 -0.064 0.000 2.046 183 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 183 L C 2.221 179.020 176.870 -0.118 0.000 1.077 183 L CA 1.038 55.803 54.840 -0.126 0.000 0.747 183 L CB -0.458 41.462 42.059 -0.230 0.000 0.896 183 L HN 0.125 nan 8.230 nan 0.000 0.432 184 V N -0.213 119.650 119.914 -0.084 0.000 2.323 184 V HA -0.188 3.932 4.120 -0.000 0.000 0.244 184 V C 2.698 178.794 176.094 0.003 0.000 1.041 184 V CA 1.617 63.909 62.300 -0.013 0.000 1.025 184 V CB -0.859 30.981 31.823 0.029 0.000 0.656 184 V HN 0.445 nan 8.190 nan 0.000 0.451 185 A N 0.684 123.498 122.820 -0.009 0.000 2.024 185 A HA -0.108 4.212 4.320 -0.000 0.000 0.220 185 A C 1.825 179.407 177.584 -0.004 0.000 1.164 185 A CA 1.599 53.634 52.037 -0.003 0.000 0.643 185 A CB -0.502 18.489 19.000 -0.014 0.000 0.806 185 A HN 0.677 nan 8.150 nan 0.000 0.451 186 S N -2.011 113.681 115.700 -0.013 0.000 2.623 186 S HA 0.484 4.954 4.470 -0.000 0.000 0.278 186 S C 1.524 176.119 174.600 -0.008 0.000 1.148 186 S CA -0.007 58.189 58.200 -0.007 0.000 1.028 186 S CB 0.308 63.505 63.200 -0.005 0.000 1.145 186 S HN 0.584 nan 8.310 nan 0.000 0.523 187 G N 0.106 108.905 108.800 -0.002 0.000 2.479 187 G HA2 -0.116 3.843 3.960 -0.000 0.000 0.220 187 G HA3 -0.116 3.843 3.960 -0.000 0.000 0.220 187 G C 1.119 176.008 174.900 -0.018 0.000 1.115 187 G CA 1.296 46.395 45.100 -0.001 0.000 0.757 187 G HN 0.728 nan 8.290 nan 0.000 0.560 188 T N -0.427 114.102 114.554 -0.042 0.000 2.777 188 T HA 0.086 4.436 4.350 -0.000 0.000 0.266 188 T C 0.722 175.302 174.700 -0.200 0.000 1.040 188 T CA 0.731 62.789 62.100 -0.070 0.000 1.141 188 T CB 0.140 68.973 68.868 -0.058 0.000 0.868 188 T HN 0.007 nan 8.240 nan 0.000 0.444 189 V N 2.289 122.038 119.914 -0.275 0.000 2.588 189 V HA 0.456 4.575 4.120 -0.000 0.000 0.304 189 V C -0.984 175.066 176.094 -0.073 0.000 1.042 189 V CA -0.937 61.140 62.300 -0.372 0.000 0.877 189 V CB 1.940 33.373 31.823 -0.650 0.000 0.996 189 V HN 0.435 nan 8.190 nan 0.000 0.425 190 Q N 3.628 123.416 119.800 -0.020 0.000 2.456 190 Q HA 0.673 5.013 4.340 -0.000 0.000 0.283 190 Q C -1.355 174.608 176.000 -0.062 0.000 1.084 190 Q CA -1.180 54.633 55.803 0.016 0.000 0.801 190 Q CB 2.724 31.439 28.738 -0.039 0.000 1.434 190 Q HN 0.470 nan 8.270 nan 0.000 0.419 191 L N 2.156 123.151 121.223 -0.379 0.000 2.456 191 L HA 0.342 4.681 4.340 -0.000 0.000 0.277 191 L C 0.444 177.196 176.870 -0.198 0.000 1.124 191 L CA 0.781 55.376 54.840 -0.409 0.000 0.880 191 L CB 0.353 41.961 42.059 -0.751 0.000 1.192 191 L HN 0.852 nan 8.230 nan 0.000 0.463 192 G N 3.025 111.768 108.800 -0.095 0.000 2.611 192 G HA2 0.044 4.004 3.960 -0.000 0.000 0.273 192 G HA3 0.044 4.004 3.960 -0.000 0.000 0.273 192 G C 0.544 175.408 174.900 -0.061 0.000 1.305 192 G CA -0.134 44.933 45.100 -0.055 0.000 1.010 192 G HN 0.762 nan 8.290 nan 0.000 0.509 193 E N 0.071 120.247 120.200 -0.041 0.000 2.051 193 E HA -0.178 4.171 4.350 -0.000 0.000 0.192 193 E C 2.090 178.671 176.600 -0.031 0.000 0.991 193 E CA 1.365 57.742 56.400 -0.039 0.000 0.799 193 E CB -0.032 29.652 29.700 -0.028 0.000 0.748 193 E HN 0.577 nan 8.360 nan 0.000 0.449 194 N N -0.090 118.599 118.700 -0.018 0.000 2.551 194 N HA -0.040 4.700 4.740 -0.000 0.000 0.199 194 N C 0.888 176.392 175.510 -0.010 0.000 1.277 194 N CA 1.080 54.124 53.050 -0.010 0.000 0.870 194 N CB 0.056 38.543 38.487 0.001 0.000 1.028 194 N HN 0.285 nan 8.380 nan 0.000 0.452 195 G N -0.531 108.254 108.800 -0.025 0.000 2.168 195 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.263 195 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.263 195 G C -0.109 174.787 174.900 -0.007 0.000 0.977 195 G CA 0.424 45.508 45.100 -0.027 0.000 0.659 195 G HN 0.450 nan 8.290 nan 0.000 0.533 196 K N -0.471 119.933 120.400 0.006 0.000 2.166 196 K HA 0.591 4.910 4.320 -0.000 0.000 0.245 196 K C 0.100 176.738 176.600 0.063 0.000 0.967 196 K CA -1.262 55.052 56.287 0.044 0.000 0.863 196 K CB 2.051 34.582 32.500 0.051 0.000 1.107 196 K HN 0.129 nan 8.250 nan 0.000 0.436 197 I N 1.386 122.031 120.570 0.125 0.000 2.598 197 I HA -0.079 4.091 4.170 -0.000 0.000 0.284 197 I C -0.279 175.949 176.117 0.186 0.000 1.140 197 I CA 0.345 61.751 61.300 0.177 0.000 1.420 197 I CB 0.200 38.350 38.000 0.249 0.000 1.387 197 I HN 0.489 nan 8.210 nan 0.000 0.553 198 C N 8.198 127.577 119.300 0.132 0.000 2.369 198 C HA 0.544 5.003 4.460 -0.000 0.000 0.322 198 C C -1.100 173.974 174.990 0.139 0.000 1.258 198 C CA -0.770 58.343 59.018 0.158 0.000 1.487 198 C CB -0.143 27.647 27.740 0.083 0.000 2.165 198 C HN 0.799 nan 8.230 nan 0.000 0.483 199 W N 6.190 127.522 121.300 0.054 0.000 2.311 199 W HA 0.513 5.172 4.660 -0.000 0.000 0.317 199 W C 0.330 176.871 176.519 0.037 0.000 1.065 199 W CA -0.422 56.953 57.345 0.050 0.000 1.364 199 W CB 0.756 30.242 29.460 0.043 0.000 1.233 199 W HN 0.651 nan 8.180 nan 0.000 0.409 200 V N 0.000 120.018 119.914 0.173 0.000 2.409 200 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 200 V CA 0.000 62.369 62.300 0.115 0.000 1.235 200 V CB 0.000 31.860 31.823 0.061 0.000 1.184 200 V HN 0.000 nan 8.190 nan 0.000 0.556