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 1rbq_1_C 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 0.000 177.595 177.584 0.019 0.000 1.274 1 A CA 0.000 52.048 52.037 0.019 0.000 0.836 1 A CB 0.000 19.012 19.000 0.019 0.000 0.831 2 R N 0.943 121.464 120.500 0.035 0.000 2.297 2 R HA 0.613 4.953 4.340 0.001 0.000 0.308 2 R C -0.764 175.553 176.300 0.029 0.000 1.029 2 R CA -0.460 55.663 56.100 0.038 0.000 0.929 2 R CB 1.643 31.982 30.300 0.065 0.000 1.046 2 R HN 0.425 nan 8.270 nan 0.000 0.461 3 V N 1.940 121.849 119.914 -0.007 0.000 2.604 3 V HA 0.612 4.732 4.120 0.001 0.000 0.305 3 V C -0.310 175.727 176.094 -0.094 0.000 1.043 3 V CA -0.928 61.342 62.300 -0.051 0.000 0.888 3 V CB 1.881 33.659 31.823 -0.076 0.000 0.995 3 V HN 0.911 nan 8.190 nan 0.000 0.429 4 A N 3.986 126.719 122.820 -0.146 0.000 2.317 4 A HA 0.863 5.184 4.320 0.001 0.000 0.327 4 A C -0.803 176.650 177.584 -0.218 0.000 1.178 4 A CA -0.550 51.363 52.037 -0.207 0.000 0.817 4 A CB 1.483 20.323 19.000 -0.266 0.000 1.189 4 A HN 0.696 nan 8.150 nan 0.000 0.489 5 V N 3.736 123.524 119.914 -0.211 0.000 2.384 5 V HA 0.357 4.478 4.120 0.001 0.000 0.287 5 V C -0.248 175.724 176.094 -0.204 0.000 1.020 5 V CA -0.269 61.915 62.300 -0.193 0.000 0.850 5 V CB 1.029 32.753 31.823 -0.165 0.000 0.987 5 V HN 0.737 nan 8.190 nan 0.000 0.436 6 L N 6.751 127.824 121.223 -0.250 0.000 2.289 6 L HA 0.729 5.069 4.340 0.001 0.000 0.285 6 L C -0.197 176.641 176.870 -0.053 0.000 1.049 6 L CA -0.415 54.221 54.840 -0.339 0.000 0.804 6 L CB 1.277 42.772 42.059 -0.940 0.000 1.195 6 L HN 0.667 nan 8.230 nan 0.000 0.428 7 I N -1.199 119.450 120.570 0.131 0.000 3.174 7 I HA 0.597 4.768 4.170 0.001 0.000 0.313 7 I C -0.091 176.227 176.117 0.335 0.000 1.155 7 I CA -0.536 60.903 61.300 0.231 0.000 0.977 7 I CB 2.481 40.545 38.000 0.107 0.000 1.248 7 I HN 0.424 nan 8.210 nan 0.000 0.453 8 S N 0.795 116.618 115.700 0.204 0.000 2.679 8 S HA 0.506 4.977 4.470 0.001 0.000 0.258 8 S C 0.403 175.046 174.600 0.071 0.000 1.068 8 S CA 0.155 58.422 58.200 0.112 0.000 1.115 8 S CB 1.139 64.333 63.200 -0.010 0.000 1.078 8 S HN 1.026 nan 8.310 nan 0.000 0.603 9 G N 1.773 110.617 108.800 0.073 0.000 3.420 9 G HA2 0.261 4.222 3.960 0.001 0.000 0.183 9 G HA3 0.261 4.222 3.960 0.001 0.000 0.183 9 G C 0.742 175.673 174.900 0.052 0.000 1.315 9 G CA 0.507 45.638 45.100 0.053 0.000 0.958 9 G HN 0.235 nan 8.290 nan 0.000 0.745 10 T N -1.323 113.261 114.554 0.050 0.000 3.148 10 T HA 0.354 4.705 4.350 0.001 0.000 0.253 10 T C 1.688 176.417 174.700 0.048 0.000 1.134 10 T CA 1.201 63.328 62.100 0.045 0.000 1.051 10 T CB -0.154 68.741 68.868 0.044 0.000 0.959 10 T HN 2.139 nan 8.240 nan 0.000 0.525 11 G N 1.372 110.208 108.800 0.059 0.000 2.314 11 G HA2 -0.250 3.711 3.960 0.001 0.000 0.292 11 G HA3 -0.250 3.711 3.960 0.001 0.000 0.292 11 G C 0.057 174.999 174.900 0.069 0.000 1.059 11 G CA 0.118 45.252 45.100 0.057 0.000 0.982 11 G HN 0.660 nan 8.290 nan 0.000 0.505 12 S N 0.634 116.395 115.700 0.101 0.000 2.563 12 S HA 0.236 4.706 4.470 0.001 0.000 0.294 12 S C 1.523 176.233 174.600 0.183 0.000 1.279 12 S CA 0.611 58.900 58.200 0.148 0.000 1.069 12 S CB 0.299 63.588 63.200 0.148 0.000 0.828 12 S HN 0.783 nan 8.310 nan 0.000 0.497 13 N N -0.172 118.654 118.700 0.209 0.000 2.955 13 N HA -0.201 4.540 4.740 0.001 0.000 0.230 13 N C 0.667 176.161 175.510 -0.027 0.000 0.891 13 N CA 0.988 54.131 53.050 0.156 0.000 1.002 13 N CB -1.153 37.558 38.487 0.374 0.000 1.063 13 N HN 0.510 nan 8.380 nan 0.000 0.601 14 L N 2.071 123.276 121.223 -0.029 0.000 2.012 14 L HA -0.134 4.206 4.340 0.001 0.000 0.210 14 L C 2.541 179.344 176.870 -0.112 0.000 1.073 14 L CA 2.454 57.243 54.840 -0.085 0.000 0.748 14 L CB -0.663 41.365 42.059 -0.051 0.000 0.891 14 L HN 0.200 nan 8.230 nan 0.000 0.431 15 Q N -0.419 119.315 119.800 -0.109 0.000 2.084 15 Q HA -0.113 4.227 4.340 0.001 0.000 0.202 15 Q C 2.183 178.086 176.000 -0.161 0.000 0.978 15 Q CA 1.991 57.719 55.803 -0.124 0.000 0.844 15 Q CB -0.481 28.188 28.738 -0.115 0.000 0.898 15 Q HN 0.626 nan 8.270 nan 0.000 0.426 16 A N -0.004 122.677 122.820 -0.232 0.000 1.908 16 A HA -0.166 4.155 4.320 0.001 0.000 0.218 16 A C 2.073 179.573 177.584 -0.140 0.000 1.181 16 A CA 1.491 53.404 52.037 -0.206 0.000 0.627 16 A CB -0.772 18.089 19.000 -0.230 0.000 0.818 16 A HN 0.447 nan 8.150 nan 0.000 0.445 17 L N -0.803 120.316 121.223 -0.173 0.000 2.056 17 L HA -0.152 4.189 4.340 0.001 0.000 0.207 17 L C 2.496 179.279 176.870 -0.145 0.000 1.078 17 L CA 1.104 55.822 54.840 -0.203 0.000 0.749 17 L CB -0.526 41.339 42.059 -0.325 0.000 0.901 17 L HN 0.381 nan 8.230 nan 0.000 0.433 18 I N -0.038 120.457 120.570 -0.125 0.000 2.142 18 I HA -0.315 3.855 4.170 0.001 0.000 0.240 18 I C 2.178 178.251 176.117 -0.073 0.000 1.078 18 I CA 1.373 62.618 61.300 -0.091 0.000 1.343 18 I CB -0.432 37.520 38.000 -0.079 0.000 1.046 18 I HN 0.259 nan 8.210 nan 0.000 0.405 19 D N 0.214 120.570 120.400 -0.074 0.000 2.149 19 D HA -0.196 4.445 4.640 0.001 0.000 0.198 19 D C 2.277 178.550 176.300 -0.046 0.000 0.990 19 D CA 1.649 55.615 54.000 -0.055 0.000 0.839 19 D CB -0.333 40.432 40.800 -0.058 0.000 0.948 19 D HN 0.230 nan 8.370 nan 0.000 0.460 20 S N 0.105 115.772 115.700 -0.055 0.000 2.359 20 S HA -0.172 4.299 4.470 0.001 0.000 0.224 20 S C 2.086 176.662 174.600 -0.040 0.000 1.035 20 S CA 2.501 60.675 58.200 -0.043 0.000 1.018 20 S CB -0.523 62.646 63.200 -0.051 0.000 0.876 20 S HN 0.433 nan 8.310 nan 0.000 0.448 21 T N -0.582 113.941 114.554 -0.052 0.000 3.007 21 T HA 0.088 4.438 4.350 0.001 0.000 0.270 21 T C 1.635 176.317 174.700 -0.031 0.000 1.107 21 T CA 0.575 62.649 62.100 -0.044 0.000 1.118 21 T CB -0.395 68.441 68.868 -0.054 0.000 0.889 21 T HN 0.436 nan 8.240 nan 0.000 0.506 22 R N 0.641 121.123 120.500 -0.030 0.000 2.317 22 R HA 0.234 4.574 4.340 0.001 0.000 0.208 22 R C 0.217 176.507 176.300 -0.016 0.000 0.914 22 R CA -0.047 56.040 56.100 -0.022 0.000 1.060 22 R CB 0.230 30.515 30.300 -0.024 0.000 1.015 22 R HN 0.413 nan 8.270 nan 0.000 0.498 23 E N 1.645 121.836 120.200 -0.016 0.000 2.373 23 E HA 0.179 4.529 4.350 0.001 0.000 0.263 23 E C -2.239 174.357 176.600 -0.006 0.000 1.073 23 E CA -2.320 54.075 56.400 -0.009 0.000 0.894 23 E CB 0.401 30.096 29.700 -0.008 0.000 1.008 23 E HN -0.090 nan 8.360 nan 0.000 0.420 24 P HA 0.056 nan 4.420 nan 0.000 0.267 24 P C -0.273 177.028 177.300 0.001 0.000 1.200 24 P CA 0.184 63.284 63.100 -0.000 0.000 0.772 24 P CB 0.388 32.089 31.700 0.001 0.000 0.855 25 N N -2.066 116.635 118.700 0.002 0.000 2.936 25 N HA -0.168 4.573 4.740 0.001 0.000 0.236 25 N C 0.050 175.561 175.510 0.001 0.000 0.930 25 N CA 1.225 54.277 53.050 0.003 0.000 0.966 25 N CB -2.201 36.290 38.487 0.007 0.000 1.090 25 N HN 0.503 nan 8.380 nan 0.000 0.592 26 S N -0.559 115.139 115.700 -0.003 0.000 2.549 26 S HA 0.327 4.798 4.470 0.001 0.000 0.286 26 S C 1.223 175.819 174.600 -0.007 0.000 1.314 26 S CA 0.237 58.432 58.200 -0.007 0.000 1.062 26 S CB 0.727 63.919 63.200 -0.014 0.000 0.865 26 S HN 0.236 nan 8.310 nan 0.000 0.498 27 S N 2.902 118.597 115.700 -0.009 0.000 2.548 27 S HA 0.434 4.905 4.470 0.001 0.000 0.215 27 S C 0.366 174.960 174.600 -0.009 0.000 0.976 27 S CA 0.169 58.364 58.200 -0.007 0.000 0.908 27 S CB 0.086 63.282 63.200 -0.007 0.000 0.781 27 S HN 0.898 nan 8.310 nan 0.000 0.519 28 A N 1.758 124.568 122.820 -0.016 0.000 2.413 28 A HA 0.756 5.077 4.320 0.001 0.000 0.307 28 A C -0.900 176.669 177.584 -0.024 0.000 1.087 28 A CA -0.858 51.166 52.037 -0.021 0.000 0.750 28 A CB 1.224 20.203 19.000 -0.035 0.000 1.296 28 A HN 0.316 nan 8.150 nan 0.000 0.423 29 Q N 1.077 120.865 119.800 -0.021 0.000 2.347 29 Q HA 0.695 5.035 4.340 0.001 0.000 0.271 29 Q C -1.633 174.350 176.000 -0.030 0.000 1.064 29 Q CA -0.589 55.201 55.803 -0.022 0.000 0.800 29 Q CB 1.617 30.351 28.738 -0.005 0.000 1.304 29 Q HN 0.574 nan 8.270 nan 0.000 0.438 30 I N 3.041 123.583 120.570 -0.045 0.000 2.379 30 I HA 0.075 4.246 4.170 0.001 0.000 0.290 30 I C 0.131 176.228 176.117 -0.033 0.000 1.063 30 I CA -0.083 61.181 61.300 -0.060 0.000 1.351 30 I CB 0.719 38.666 38.000 -0.089 0.000 1.410 30 I HN 0.741 nan 8.210 nan 0.000 0.505 31 D N 6.362 126.749 120.400 -0.022 0.000 2.423 31 D HA 0.323 4.963 4.640 0.001 0.000 0.208 31 D C 0.220 176.507 176.300 -0.022 0.000 1.068 31 D CA 0.663 54.689 54.000 0.043 0.000 0.860 31 D CB 1.716 42.595 40.800 0.132 0.000 0.992 31 D HN 0.375 nan 8.370 nan 0.000 0.504 32 I N 0.457 120.928 120.570 -0.165 0.000 2.828 32 I HA 0.177 4.347 4.170 0.001 0.000 0.295 32 I C -2.021 173.941 176.117 -0.258 0.000 1.459 32 I CA -0.668 60.432 61.300 -0.334 0.000 1.015 32 I CB 2.525 40.035 38.000 -0.815 0.000 1.345 32 I HN -0.426 nan 8.210 nan 0.000 0.449 33 V N 7.459 127.238 119.914 -0.225 0.000 2.487 33 V HA 0.537 4.658 4.120 0.001 0.000 0.298 33 V C -0.338 175.659 176.094 -0.162 0.000 1.028 33 V CA -0.371 61.829 62.300 -0.167 0.000 0.860 33 V CB 1.742 33.502 31.823 -0.105 0.000 0.991 33 V HN 0.408 nan 8.190 nan 0.000 0.427 34 I N 3.519 123.994 120.570 -0.160 0.000 2.406 34 I HA 0.504 4.674 4.170 0.001 0.000 0.290 34 I C 0.055 176.161 176.117 -0.018 0.000 0.999 34 I CA -0.199 61.032 61.300 -0.115 0.000 1.124 34 I CB 2.040 39.933 38.000 -0.180 0.000 1.289 34 I HN 0.569 nan 8.210 nan 0.000 0.441 35 S N 3.088 118.824 115.700 0.060 0.000 2.537 35 S HA 0.299 4.770 4.470 0.001 0.000 0.301 35 S C 0.592 175.337 174.600 0.242 0.000 1.092 35 S CA -0.744 57.550 58.200 0.157 0.000 1.048 35 S CB 1.004 64.270 63.200 0.110 0.000 1.053 35 S HN 0.781 nan 8.310 nan 0.000 0.501 36 N N 2.743 121.653 118.700 0.350 0.000 2.336 36 N HA 0.145 4.886 4.740 0.001 0.000 0.189 36 N C -0.286 175.360 175.510 0.227 0.000 1.113 36 N CA 0.082 53.356 53.050 0.373 0.000 0.858 36 N CB 0.191 38.942 38.487 0.440 0.000 0.970 36 N HN 0.280 nan 8.380 nan 0.000 0.471 37 K N 0.374 120.868 120.400 0.157 0.000 2.443 37 K HA 0.520 4.840 4.320 0.001 0.000 0.252 37 K C -1.059 175.582 176.600 0.069 0.000 0.933 37 K CA -0.908 55.433 56.287 0.090 0.000 0.792 37 K CB 2.340 34.884 32.500 0.074 0.000 1.185 37 K HN 0.127 nan 8.250 nan 0.000 0.425 38 A N 1.263 124.110 122.820 0.045 0.000 2.366 38 A HA 0.520 4.840 4.320 0.001 0.000 0.249 38 A C 0.781 178.382 177.584 0.029 0.000 1.084 38 A CA 0.699 52.758 52.037 0.036 0.000 0.794 38 A CB 0.006 19.021 19.000 0.025 0.000 1.034 38 A HN 1.115 nan 8.150 nan 0.000 0.491 39 A N -0.472 122.364 122.820 0.026 0.000 2.826 39 A HA -0.042 4.278 4.320 0.001 0.000 0.274 39 A C 0.653 178.250 177.584 0.021 0.000 1.443 39 A CA 0.994 53.043 52.037 0.020 0.000 0.833 39 A CB -2.897 16.111 19.000 0.014 0.000 1.023 39 A HN 2.354 nan 8.150 nan 0.000 0.600 40 V N -4.041 115.890 119.914 0.028 0.000 3.036 40 V HA 0.809 4.930 4.120 0.001 0.000 0.308 40 V C 1.572 177.681 176.094 0.025 0.000 1.070 40 V CA 0.123 62.440 62.300 0.029 0.000 1.056 40 V CB 1.090 32.936 31.823 0.039 0.000 1.084 40 V HN 1.555 nan 8.190 nan 0.000 0.471 41 A N 2.171 125.006 122.820 0.024 0.000 1.969 41 A HA 0.113 4.434 4.320 0.001 0.000 0.218 41 A C 2.100 179.695 177.584 0.019 0.000 1.169 41 A CA 1.671 53.720 52.037 0.020 0.000 0.635 41 A CB -1.253 17.760 19.000 0.021 0.000 0.810 41 A HN 1.434 nan 8.150 nan 0.000 0.445 42 G N -0.057 108.758 108.800 0.025 0.000 2.432 42 G HA2 -0.158 3.803 3.960 0.001 0.000 0.219 42 G HA3 -0.158 3.803 3.960 0.001 0.000 0.219 42 G C 1.501 176.407 174.900 0.009 0.000 1.135 42 G CA 0.996 46.109 45.100 0.021 0.000 0.767 42 G HN 0.449 nan 8.290 nan 0.000 0.550 43 L N 0.488 121.719 121.223 0.014 0.000 2.046 43 L HA -0.057 4.284 4.340 0.001 0.000 0.208 43 L C 2.492 179.363 176.870 0.002 0.000 1.077 43 L CA 1.176 56.020 54.840 0.007 0.000 0.747 43 L CB -0.354 41.713 42.059 0.015 0.000 0.896 43 L HN 0.121 nan 8.230 nan 0.000 0.432 44 D N 0.237 120.640 120.400 0.006 0.000 2.144 44 D HA -0.176 4.464 4.640 0.001 0.000 0.199 44 D C 2.138 178.437 176.300 -0.002 0.000 0.984 44 D CA 1.127 55.129 54.000 0.004 0.000 0.834 44 D CB -0.055 40.749 40.800 0.006 0.000 0.955 44 D HN 0.293 nan 8.370 nan 0.000 0.465 45 K N 0.653 121.051 120.400 -0.003 0.000 2.063 45 K HA -0.108 4.212 4.320 0.001 0.000 0.208 45 K C 2.157 178.746 176.600 -0.018 0.000 1.048 45 K CA 1.254 57.535 56.287 -0.011 0.000 0.928 45 K CB -0.060 32.433 32.500 -0.012 0.000 0.713 45 K HN 0.024 nan 8.250 nan 0.000 0.442 46 A N 1.360 124.168 122.820 -0.020 0.000 1.898 46 A HA -0.181 4.140 4.320 0.001 0.000 0.216 46 A C 1.889 179.463 177.584 -0.018 0.000 1.181 46 A CA 1.377 53.397 52.037 -0.028 0.000 0.620 46 A CB -0.365 18.613 19.000 -0.036 0.000 0.819 46 A HN 0.286 nan 8.150 nan 0.000 0.442 47 E N -0.448 119.746 120.200 -0.010 0.000 2.058 47 E HA -0.217 4.133 4.350 0.001 0.000 0.194 47 E C 2.312 178.910 176.600 -0.003 0.000 0.997 47 E CA 1.292 57.691 56.400 -0.003 0.000 0.801 47 E CB -0.175 29.526 29.700 0.002 0.000 0.746 47 E HN 0.511 nan 8.360 nan 0.000 0.450 48 R N 0.173 120.670 120.500 -0.005 0.000 2.096 48 R HA -0.080 4.260 4.340 0.001 0.000 0.235 48 R C 2.075 178.370 176.300 -0.009 0.000 1.127 48 R CA 1.134 57.230 56.100 -0.006 0.000 0.968 48 R CB -0.155 30.141 30.300 -0.007 0.000 0.861 48 R HN 0.079 nan 8.270 nan 0.000 0.440 49 A N 0.034 122.845 122.820 -0.014 0.000 2.235 49 A HA 0.174 4.494 4.320 0.001 0.000 0.208 49 A C 1.260 178.837 177.584 -0.011 0.000 1.172 49 A CA 0.684 52.711 52.037 -0.017 0.000 0.786 49 A CB -0.280 18.704 19.000 -0.027 0.000 0.804 49 A HN 0.443 nan 8.150 nan 0.000 0.479 50 G N -0.530 108.267 108.800 -0.005 0.000 2.221 50 G HA2 -0.238 3.722 3.960 0.001 0.000 0.265 50 G HA3 -0.238 3.722 3.960 0.001 0.000 0.265 50 G C -0.042 174.863 174.900 0.008 0.000 1.041 50 G CA 0.507 45.609 45.100 0.003 0.000 0.807 50 G HN 0.531 nan 8.290 nan 0.000 0.502 51 I N 0.687 121.257 120.570 -0.001 0.000 2.354 51 I HA 0.301 4.471 4.170 0.001 0.000 0.292 51 I C -1.877 174.240 176.117 0.001 0.000 0.989 51 I CA -2.586 58.713 61.300 -0.002 0.000 1.188 51 I CB 1.736 39.719 38.000 -0.029 0.000 1.342 51 I HN -0.140 nan 8.210 nan 0.000 0.457 52 P HA 0.063 nan 4.420 nan 0.000 0.266 52 P C -0.580 176.684 177.300 -0.060 0.000 1.195 52 P CA 0.013 63.136 63.100 0.038 0.000 0.768 52 P CB 0.452 32.262 31.700 0.183 0.000 0.838 53 T N 0.783 115.314 114.554 -0.038 0.000 2.916 53 T HA 0.758 5.109 4.350 0.001 0.000 0.292 53 T C -0.472 174.197 174.700 -0.051 0.000 1.055 53 T CA -1.046 61.013 62.100 -0.068 0.000 1.009 53 T CB 1.734 70.585 68.868 -0.029 0.000 1.118 53 T HN 0.125 nan 8.240 nan 0.000 0.497 54 R N 0.646 121.107 120.500 -0.065 0.000 2.725 54 R HA 0.681 5.022 4.340 0.001 0.000 0.277 54 R C -1.510 174.799 176.300 0.016 0.000 0.987 54 R CA -0.857 55.234 56.100 -0.015 0.000 0.901 54 R CB 2.348 32.630 30.300 -0.030 0.000 1.207 54 R HN 0.613 nan 8.270 nan 0.000 0.463 55 V N 3.851 123.798 119.914 0.054 0.000 2.357 55 V HA 0.494 4.615 4.120 0.001 0.000 0.284 55 V C 0.098 176.274 176.094 0.136 0.000 1.018 55 V CA -0.594 61.759 62.300 0.090 0.000 0.841 55 V CB 1.541 33.410 31.823 0.077 0.000 0.991 55 V HN 0.545 nan 8.190 nan 0.000 0.437 56 I N 4.535 125.227 120.570 0.202 0.000 2.428 56 I HA 0.311 4.482 4.170 0.001 0.000 0.279 56 I C 0.171 176.543 176.117 0.425 0.000 1.040 56 I CA -0.381 61.110 61.300 0.318 0.000 1.171 56 I CB 1.161 39.325 38.000 0.273 0.000 1.312 56 I HN 0.503 nan 8.210 nan 0.000 0.470 57 N N 5.601 124.482 118.700 0.301 0.000 2.416 57 N HA -0.060 4.680 4.740 0.001 0.000 0.265 57 N C 1.459 177.047 175.510 0.132 0.000 1.195 57 N CA 0.242 53.377 53.050 0.142 0.000 0.943 57 N CB 0.518 39.021 38.487 0.027 0.000 1.115 57 N HN 0.535 nan 8.380 nan 0.000 0.481 58 H N 3.577 122.545 119.070 -0.170 0.000 2.456 58 H HA -0.026 4.531 4.556 0.001 0.000 0.296 58 H C 0.416 175.634 175.328 -0.184 0.000 1.079 58 H CA 0.967 56.647 56.048 -0.614 0.000 1.322 58 H CB 0.260 29.224 29.762 -1.330 0.000 1.388 58 H HN 0.491 nan 8.280 nan 0.000 0.538 59 K N 0.820 120.864 120.400 -0.592 0.000 2.362 59 K HA 0.016 4.336 4.320 0.001 0.000 0.200 59 K C 1.889 178.398 176.600 -0.153 0.000 1.046 59 K CA 0.602 56.677 56.287 -0.353 0.000 0.952 59 K CB 0.153 32.424 32.500 -0.382 0.000 0.753 59 K HN 0.358 nan 8.250 nan 0.000 0.466 60 L N 0.283 121.433 121.223 -0.122 0.000 2.612 60 L HA 0.073 4.414 4.340 0.001 0.000 0.230 60 L C -0.022 176.613 176.870 -0.391 0.000 1.140 60 L CA -0.020 54.678 54.840 -0.237 0.000 0.896 60 L CB -0.176 41.706 42.059 -0.296 0.000 1.065 60 L HN 0.018 nan 8.230 nan 0.000 0.447 61 Y N -0.835 119.464 120.300 -0.002 0.000 2.487 61 Y HA 0.200 4.751 4.550 0.001 0.000 0.337 61 Y C 1.206 177.127 175.900 0.035 0.000 1.076 61 Y CA -0.860 57.272 58.100 0.053 0.000 1.115 61 Y CB 1.566 40.111 38.460 0.143 0.000 1.235 61 Y HN -0.218 nan 8.280 nan 0.000 0.468 62 K N 1.262 121.776 120.400 0.190 0.000 2.057 62 K HA -0.139 4.181 4.320 0.001 0.000 0.206 62 K C -0.472 176.200 176.600 0.119 0.000 1.050 62 K CA 1.802 58.158 56.287 0.115 0.000 0.935 62 K CB 0.067 32.627 32.500 0.100 0.000 0.715 62 K HN 0.941 nan 8.250 nan 0.000 0.439 63 N N -2.684 116.113 118.700 0.160 0.000 2.972 63 N HA 0.176 4.916 4.740 0.001 0.000 0.262 63 N C -0.192 175.415 175.510 0.162 0.000 1.478 63 N CA -0.947 52.180 53.050 0.129 0.000 0.841 63 N CB 0.671 39.218 38.487 0.100 0.000 1.512 63 N HN -0.200 nan 8.380 nan 0.000 0.548 64 R N -0.483 120.096 120.500 0.131 0.000 2.096 64 R HA -0.025 4.316 4.340 0.001 0.000 0.235 64 R C 1.332 177.717 176.300 0.141 0.000 1.127 64 R CA 1.284 57.482 56.100 0.164 0.000 0.968 64 R CB -0.775 29.594 30.300 0.115 0.000 0.861 64 R HN 0.351 nan 8.270 nan 0.000 0.440 65 V N 1.680 121.659 119.914 0.109 0.000 2.332 65 V HA -0.251 3.869 4.120 0.001 0.000 0.248 65 V C 2.123 178.262 176.094 0.074 0.000 1.055 65 V CA 1.889 64.244 62.300 0.091 0.000 1.038 65 V CB -0.409 31.469 31.823 0.091 0.000 0.651 65 V HN 0.356 nan 8.190 nan 0.000 0.450 66 E N -0.900 119.365 120.200 0.108 0.000 2.072 66 E HA -0.205 4.146 4.350 0.001 0.000 0.191 66 E C 2.031 178.576 176.600 -0.092 0.000 0.985 66 E CA 1.353 57.822 56.400 0.116 0.000 0.801 66 E CB -0.199 29.663 29.700 0.269 0.000 0.750 66 E HN 0.620 nan 8.360 nan 0.000 0.452 67 F N 2.595 122.333 119.950 -0.353 0.000 2.102 67 F HA -0.204 4.323 4.527 0.001 0.000 0.298 67 F C 1.565 177.108 175.800 -0.428 0.000 1.105 67 F CA 1.622 59.192 58.000 -0.717 0.000 1.239 67 F CB -0.181 38.599 39.000 -0.366 0.000 0.991 67 F HN -0.095 nan 8.300 nan 0.000 0.474 68 D N -0.312 119.790 120.400 -0.497 0.000 2.178 68 D HA -0.128 4.513 4.640 0.001 0.000 0.202 68 D C 2.449 178.612 176.300 -0.229 0.000 0.974 68 D CA 1.435 55.072 54.000 -0.606 0.000 0.841 68 D CB -0.472 40.095 40.800 -0.388 0.000 0.953 68 D HN 0.287 nan 8.370 nan 0.000 0.478 69 S N 0.510 116.157 115.700 -0.087 0.000 2.383 69 S HA -0.077 4.393 4.470 0.001 0.000 0.227 69 S C 2.119 176.710 174.600 -0.015 0.000 1.026 69 S CA 0.923 59.142 58.200 0.032 0.000 0.981 69 S CB -0.118 63.116 63.200 0.057 0.000 0.818 69 S HN 0.371 nan 8.310 nan 0.000 0.472 70 A N 1.521 124.257 122.820 -0.141 0.000 1.902 70 A HA -0.035 4.286 4.320 0.001 0.000 0.217 70 A C 2.047 179.557 177.584 -0.122 0.000 1.181 70 A CA 1.115 53.091 52.037 -0.101 0.000 0.623 70 A CB -0.686 18.217 19.000 -0.161 0.000 0.818 70 A HN 0.473 nan 8.150 nan 0.000 0.443 71 I N -0.418 119.975 120.570 -0.295 0.000 2.179 71 I HA -0.264 3.906 4.170 0.001 0.000 0.242 71 I C 2.279 178.392 176.117 -0.007 0.000 1.088 71 I CA 1.986 63.131 61.300 -0.259 0.000 1.357 71 I CB -0.400 37.261 38.000 -0.564 0.000 1.051 71 I HN 0.363 nan 8.210 nan 0.000 0.409 72 D N 0.788 121.294 120.400 0.176 0.000 2.178 72 D HA -0.173 4.468 4.640 0.001 0.000 0.201 72 D C 2.286 178.702 176.300 0.192 0.000 0.980 72 D CA 0.942 55.128 54.000 0.310 0.000 0.842 72 D CB 0.041 41.080 40.800 0.400 0.000 0.948 72 D HN 0.218 nan 8.370 nan 0.000 0.472 73 L N -0.389 120.909 121.223 0.124 0.000 1.989 73 L HA -0.182 4.158 4.340 0.001 0.000 0.211 73 L C 2.362 179.309 176.870 0.128 0.000 1.071 73 L CA 0.937 55.844 54.840 0.111 0.000 0.749 73 L CB -0.287 41.827 42.059 0.091 0.000 0.890 73 L HN 0.068 nan 8.230 nan 0.000 0.431 74 V N -0.371 119.608 119.914 0.109 0.000 2.295 74 V HA -0.317 3.804 4.120 0.001 0.000 0.246 74 V C 2.424 178.629 176.094 0.184 0.000 1.049 74 V CA 1.357 63.742 62.300 0.142 0.000 1.024 74 V CB -0.455 31.391 31.823 0.039 0.000 0.648 74 V HN 0.297 nan 8.190 nan 0.000 0.447 75 L N -0.059 121.228 121.223 0.106 0.000 2.042 75 L HA -0.160 4.180 4.340 0.001 0.000 0.210 75 L C 2.570 179.587 176.870 0.244 0.000 1.076 75 L CA 1.798 56.713 54.840 0.124 0.000 0.749 75 L CB -1.117 40.981 42.059 0.065 0.000 0.893 75 L HN 0.376 nan 8.230 nan 0.000 0.432 76 E N -0.807 119.531 120.200 0.231 0.000 2.106 76 E HA -0.238 4.113 4.350 0.001 0.000 0.192 76 E C 2.035 178.722 176.600 0.145 0.000 0.984 76 E CA 0.902 57.408 56.400 0.177 0.000 0.806 76 E CB -0.085 29.690 29.700 0.125 0.000 0.750 76 E HN 0.603 nan 8.360 nan 0.000 0.458 77 E N -0.083 120.217 120.200 0.166 0.000 2.118 77 E HA -0.171 4.180 4.350 0.001 0.000 0.195 77 E C 1.141 177.765 176.600 0.040 0.000 0.992 77 E CA 0.817 57.281 56.400 0.105 0.000 0.804 77 E CB -0.058 29.731 29.700 0.148 0.000 0.741 77 E HN 0.139 nan 8.360 nan 0.000 0.458 78 F N 0.416 120.384 119.950 0.030 0.000 2.732 78 F HA 0.174 4.701 4.527 0.001 0.000 0.303 78 F C 1.092 176.910 175.800 0.030 0.000 1.110 78 F CA 0.634 58.647 58.000 0.021 0.000 1.355 78 F CB 0.298 39.302 39.000 0.007 0.000 1.081 78 F HN -0.159 nan 8.300 nan 0.000 0.565 79 S N 1.127 116.928 115.700 0.168 0.000 3.631 79 S HA -0.174 4.296 4.470 0.001 0.000 0.366 79 S C 0.220 174.910 174.600 0.150 0.000 0.993 79 S CA -0.341 57.932 58.200 0.120 0.000 1.167 79 S CB -1.466 61.768 63.200 0.057 0.000 0.909 79 S HN 0.108 nan 8.310 nan 0.000 0.478 80 I N 2.141 122.838 120.570 0.211 0.000 2.575 80 I HA 0.190 4.361 4.170 0.001 0.000 0.285 80 I C 1.462 177.749 176.117 0.282 0.000 1.085 80 I CA 0.250 61.672 61.300 0.204 0.000 1.403 80 I CB 0.869 38.949 38.000 0.132 0.000 1.409 80 I HN 0.381 nan 8.210 nan 0.000 0.557 81 D N 5.116 125.638 120.400 0.204 0.000 2.394 81 D HA 0.258 4.899 4.640 0.001 0.000 0.226 81 D C 0.441 176.910 176.300 0.280 0.000 0.990 81 D CA 0.957 55.080 54.000 0.204 0.000 0.902 81 D CB 1.204 42.063 40.800 0.099 0.000 1.038 81 D HN 0.322 nan 8.370 nan 0.000 0.499 82 I N 1.100 121.774 120.570 0.172 0.000 2.647 82 I HA 0.204 4.374 4.170 0.001 0.000 0.295 82 I C -0.881 175.217 176.117 -0.031 0.000 1.078 82 I CA -0.844 60.528 61.300 0.119 0.000 1.048 82 I CB 3.270 41.314 38.000 0.073 0.000 1.239 82 I HN -0.374 nan 8.210 nan 0.000 0.421 83 V N 4.451 124.311 119.914 -0.091 0.000 2.459 83 V HA 0.386 4.506 4.120 0.001 0.000 0.295 83 V C -0.564 175.472 176.094 -0.097 0.000 1.029 83 V CA -0.527 61.644 62.300 -0.215 0.000 0.874 83 V CB 1.574 33.144 31.823 -0.422 0.000 0.985 83 V HN 0.772 nan 8.190 nan 0.000 0.438 84 C N 5.914 125.146 119.300 -0.114 0.000 2.351 84 C HA 0.585 5.045 4.460 0.001 0.000 0.326 84 C C 0.058 175.050 174.990 0.003 0.000 1.272 84 C CA -0.889 58.121 59.018 -0.014 0.000 1.650 84 C CB 0.627 28.262 27.740 -0.175 0.000 2.257 84 C HN 0.715 nan 8.230 nan 0.000 0.505 85 L N 3.488 124.792 121.223 0.136 0.000 2.265 85 L HA 0.565 4.905 4.340 0.001 0.000 0.288 85 L C 0.441 177.490 176.870 0.299 0.000 1.058 85 L CA 0.025 54.944 54.840 0.132 0.000 0.809 85 L CB 0.696 42.837 42.059 0.136 0.000 1.179 85 L HN 0.817 nan 8.230 nan 0.000 0.429 86 A N 2.575 125.543 122.820 0.247 0.000 2.664 86 A HA 0.591 4.911 4.320 0.001 0.000 0.338 86 A C 0.868 178.578 177.584 0.210 0.000 1.280 86 A CA 0.099 52.313 52.037 0.296 0.000 0.809 86 A CB 0.551 19.675 19.000 0.206 0.000 1.114 86 A HN 1.017 nan 8.150 nan 0.000 0.479 87 G N 0.536 109.449 108.800 0.188 0.000 2.160 87 G HA2 -0.259 3.702 3.960 0.001 0.000 0.251 87 G HA3 -0.259 3.702 3.960 0.001 0.000 0.251 87 G C 0.002 175.003 174.900 0.169 0.000 1.008 87 G CA 0.346 45.531 45.100 0.141 0.000 0.724 87 G HN 1.123 nan 8.290 nan 0.000 0.514 88 F N 0.830 120.805 119.950 0.041 0.000 2.543 88 F HA 0.569 5.096 4.527 0.001 0.000 0.375 88 F C 1.256 177.063 175.800 0.011 0.000 1.075 88 F CA -0.646 57.367 58.000 0.022 0.000 1.225 88 F CB 0.598 39.606 39.000 0.014 0.000 1.099 88 F HN 0.046 nan 8.300 nan 0.000 0.561 89 M N 5.553 124.858 119.600 -0.490 0.000 2.405 89 M HA 0.218 4.699 4.480 0.001 0.000 0.292 89 M C -0.274 175.733 176.300 -0.489 0.000 1.111 89 M CA 0.159 55.248 55.300 -0.352 0.000 0.979 89 M CB -0.225 32.240 32.600 -0.225 0.000 1.426 89 M HN 0.291 nan 8.290 nan 0.000 0.509 90 R N 1.128 121.120 120.500 -0.846 0.000 2.255 90 R HA 0.508 4.848 4.340 0.001 0.000 0.326 90 R C -0.289 175.886 176.300 -0.208 0.000 0.986 90 R CA -0.566 55.191 56.100 -0.572 0.000 0.847 90 R CB 0.763 30.686 30.300 -0.628 0.000 1.111 90 R HN 0.251 nan 8.270 nan 0.000 0.452 91 I N 4.453 124.962 120.570 -0.103 0.000 2.668 91 I HA -0.071 4.100 4.170 0.001 0.000 0.285 91 I C 0.596 176.747 176.117 0.056 0.000 1.168 91 I CA 0.319 61.623 61.300 0.008 0.000 1.424 91 I CB 0.248 38.250 38.000 0.003 0.000 1.377 91 I HN 0.238 nan 8.210 nan 0.000 0.560 92 L N 6.217 127.502 121.223 0.102 0.000 2.357 92 L HA 0.280 4.621 4.340 0.001 0.000 0.273 92 L C 0.702 177.637 176.870 0.109 0.000 1.080 92 L CA -0.338 54.554 54.840 0.087 0.000 0.803 92 L CB 1.339 43.454 42.059 0.093 0.000 1.174 92 L HN 0.706 nan 8.230 nan 0.000 0.443 93 S N 0.804 116.566 115.700 0.105 0.000 2.593 93 S HA 0.177 4.647 4.470 0.001 0.000 0.269 93 S C 1.266 175.965 174.600 0.165 0.000 1.334 93 S CA -0.265 58.008 58.200 0.123 0.000 1.015 93 S CB 1.273 64.542 63.200 0.115 0.000 0.912 93 S HN 0.803 nan 8.310 nan 0.000 0.541 94 G N 1.914 110.789 108.800 0.126 0.000 2.553 94 G HA2 -0.175 3.785 3.960 0.001 0.000 0.218 94 G HA3 -0.175 3.785 3.960 0.001 0.000 0.218 94 G C -1.001 173.978 174.900 0.132 0.000 1.195 94 G CA 1.153 46.323 45.100 0.116 0.000 0.779 94 G HN 0.682 nan 8.290 nan 0.000 0.577 95 P HA -0.078 nan 4.420 nan 0.000 0.216 95 P C 1.592 178.990 177.300 0.162 0.000 1.150 95 P CA 0.679 63.848 63.100 0.114 0.000 0.837 95 P CB -0.130 31.631 31.700 0.101 0.000 0.786 96 F N 0.299 120.308 119.950 0.099 0.000 2.075 96 F HA -0.196 4.331 4.527 0.001 0.000 0.297 96 F C 2.090 178.034 175.800 0.240 0.000 1.113 96 F CA 1.390 59.496 58.000 0.178 0.000 1.218 96 F CB -0.880 38.190 39.000 0.116 0.000 0.984 96 F HN -0.322 nan 8.300 nan 0.000 0.472 97 V N 0.397 120.546 119.914 0.392 0.000 2.332 97 V HA -0.370 3.750 4.120 0.001 0.000 0.248 97 V C 2.319 178.495 176.094 0.137 0.000 1.055 97 V CA 2.398 64.864 62.300 0.278 0.000 1.038 97 V CB -0.815 31.146 31.823 0.230 0.000 0.651 97 V HN 0.429 nan 8.190 nan 0.000 0.450 98 Q N -0.422 119.427 119.800 0.082 0.000 2.084 98 Q HA -0.252 4.089 4.340 0.001 0.000 0.202 98 Q C 2.395 178.346 176.000 -0.081 0.000 0.978 98 Q CA 1.896 57.702 55.803 0.005 0.000 0.844 98 Q CB -0.243 28.497 28.738 0.004 0.000 0.898 98 Q HN 0.599 nan 8.270 nan 0.000 0.426 99 K N -0.161 120.154 120.400 -0.142 0.000 2.097 99 K HA -0.170 4.150 4.320 0.001 0.000 0.206 99 K C 0.756 177.024 176.600 -0.553 0.000 1.049 99 K CA 1.182 57.252 56.287 -0.363 0.000 0.933 99 K CB -0.001 32.234 32.500 -0.442 0.000 0.717 99 K HN 0.234 nan 8.250 nan 0.000 0.442 100 W N 1.645 122.786 121.300 -0.265 0.000 3.330 100 W HA 0.199 4.859 4.660 0.001 0.000 0.348 100 W C -0.063 176.385 176.519 -0.118 0.000 1.205 100 W CA -0.928 56.280 57.345 -0.228 0.000 1.841 100 W CB -0.227 29.029 29.460 -0.341 0.000 1.084 100 W HN 0.021 nan 8.180 nan 0.000 0.665 101 N N 0.916 119.615 118.700 -0.002 0.000 2.411 101 N HA 0.178 4.918 4.740 0.001 0.000 0.265 101 N C 1.240 176.676 175.510 -0.125 0.000 1.266 101 N CA 1.973 54.998 53.050 -0.042 0.000 0.889 101 N CB 0.551 38.991 38.487 -0.078 0.000 1.069 101 N HN 0.301 nan 8.380 nan 0.000 0.476 102 G N 3.141 111.796 108.800 -0.241 0.000 2.184 102 G HA2 -0.259 3.702 3.960 0.001 0.000 0.264 102 G HA3 -0.259 3.702 3.960 0.001 0.000 0.264 102 G C 0.631 175.508 174.900 -0.038 0.000 0.975 102 G CA 0.375 45.170 45.100 -0.508 0.000 0.642 102 G HN 0.605 nan 8.290 nan 0.000 0.536 103 K N -1.052 119.452 120.400 0.173 0.000 2.483 103 K HA 0.388 4.708 4.320 0.001 0.000 0.206 103 K C 0.393 177.183 176.600 0.315 0.000 1.086 103 K CA -0.011 56.446 56.287 0.283 0.000 1.052 103 K CB 0.848 33.521 32.500 0.290 0.000 0.904 103 K HN 0.543 nan 8.250 nan 0.000 0.557 104 M N 2.029 121.831 119.600 0.336 0.000 2.197 104 M HA 0.398 4.879 4.480 0.001 0.000 0.301 104 M C -1.693 174.726 176.300 0.198 0.000 0.987 104 M CA -0.656 54.769 55.300 0.209 0.000 0.921 104 M CB 1.137 33.840 32.600 0.172 0.000 1.569 104 M HN -0.119 nan 8.290 nan 0.000 0.431 105 L N 2.922 124.194 121.223 0.082 0.000 2.334 105 L HA 0.708 5.048 4.340 0.001 0.000 0.273 105 L C -0.764 176.071 176.870 -0.058 0.000 1.013 105 L CA -0.996 53.822 54.840 -0.038 0.000 0.816 105 L CB 1.785 43.829 42.059 -0.026 0.000 1.278 105 L HN 0.695 nan 8.230 nan 0.000 0.431 106 N N 1.057 119.543 118.700 -0.357 0.000 2.265 106 N HA 0.622 5.363 4.740 0.001 0.000 0.300 106 N C -1.577 173.559 175.510 -0.623 0.000 1.148 106 N CA -0.561 52.249 53.050 -0.400 0.000 0.772 106 N CB 2.292 40.539 38.487 -0.400 0.000 1.434 106 N HN 0.619 nan 8.380 nan 0.000 0.481 107 I N 1.671 121.882 120.570 -0.598 0.000 2.378 107 I HA 0.390 4.561 4.170 0.001 0.000 0.291 107 I C -1.210 174.843 176.117 -0.105 0.000 0.992 107 I CA -0.355 60.615 61.300 -0.550 0.000 1.154 107 I CB 0.814 38.268 38.000 -0.910 0.000 1.315 107 I HN 0.722 nan 8.210 nan 0.000 0.448 108 H N 8.051 127.078 119.070 -0.072 0.000 2.538 108 H HA 0.597 5.154 4.556 0.001 0.000 0.353 108 H C -2.473 172.837 175.328 -0.031 0.000 1.109 108 H CA -2.210 53.836 56.048 -0.002 0.000 1.192 108 H CB 2.257 32.065 29.762 0.077 0.000 1.555 108 H HN 0.317 nan 8.280 nan 0.000 0.518 109 P HA 0.119 nan 4.420 nan 0.000 0.220 109 P C -1.098 176.012 177.300 -0.317 0.000 1.793 109 P CA -0.033 62.851 63.100 -0.359 0.000 0.917 109 P CB -0.243 31.190 31.700 -0.446 0.000 1.755 110 S N -0.459 115.194 115.700 -0.079 0.000 2.671 110 S HA 0.495 4.966 4.470 0.001 0.000 0.277 110 S C -0.750 173.962 174.600 0.186 0.000 1.165 110 S CA -0.925 57.373 58.200 0.163 0.000 0.822 110 S CB 0.894 64.309 63.200 0.359 0.000 1.150 110 S HN -0.025 nan 8.310 nan 0.000 0.479 111 L N 2.283 123.595 121.223 0.147 0.000 2.375 111 L HA 0.352 4.693 4.340 0.001 0.000 0.276 111 L C -0.264 176.618 176.870 0.020 0.000 1.162 111 L CA -0.542 54.342 54.840 0.073 0.000 0.991 111 L CB -0.159 41.927 42.059 0.046 0.000 1.315 111 L HN 0.548 nan 8.230 nan 0.000 0.431 112 L N 5.119 126.353 121.223 0.017 0.000 2.543 112 L HA -0.013 4.328 4.340 0.001 0.000 0.285 112 L C -0.842 175.978 176.870 -0.083 0.000 1.236 112 L CA -0.814 53.979 54.840 -0.078 0.000 0.871 112 L CB 0.245 42.212 42.059 -0.153 0.000 1.121 112 L HN 0.423 nan 8.230 nan 0.000 0.501 113 P HA 0.035 nan 4.420 nan 0.000 0.253 113 P C 0.213 177.403 177.300 -0.183 0.000 1.260 113 P CA 0.002 63.017 63.100 -0.142 0.000 0.800 113 P CB 0.406 32.035 31.700 -0.117 0.000 1.162 114 S N 0.916 116.468 115.700 -0.246 0.000 2.560 114 S HA 0.179 4.649 4.470 0.001 0.000 0.284 114 S C 0.044 174.460 174.600 -0.308 0.000 1.327 114 S CA 0.020 57.912 58.200 -0.513 0.000 1.055 114 S CB -0.681 62.028 63.200 -0.819 0.000 0.868 114 S HN 0.147 nan 8.310 nan 0.000 0.506 115 F N -0.105 119.859 119.950 0.023 0.000 2.969 115 F HA -0.189 4.338 4.527 0.001 0.000 0.273 115 F C 0.616 176.482 175.800 0.110 0.000 0.986 115 F CA -0.035 57.997 58.000 0.054 0.000 0.926 115 F CB -2.107 36.926 39.000 0.056 0.000 0.887 115 F HN 0.477 nan 8.300 nan 0.000 0.816 116 K N 0.699 121.164 120.400 0.108 0.000 2.414 116 K HA 0.455 4.776 4.320 0.001 0.000 0.272 116 K C 1.007 177.675 176.600 0.113 0.000 0.993 116 K CA 0.612 56.886 56.287 -0.022 0.000 0.964 116 K CB 0.494 32.938 32.500 -0.093 0.000 0.925 116 K HN 0.732 nan 8.250 nan 0.000 0.487 117 G N 0.091 108.973 108.800 0.137 0.000 2.541 117 G HA2 -0.210 3.751 3.960 0.001 0.000 0.686 117 G HA3 -0.210 3.751 3.960 0.001 0.000 0.686 117 G C 0.264 175.265 174.900 0.170 0.000 1.286 117 G CA -0.215 44.961 45.100 0.127 0.000 0.894 117 G HN 0.546 nan 8.290 nan 0.000 0.575 118 S N -0.812 114.930 115.700 0.070 0.000 2.593 118 S HA 0.059 4.529 4.470 0.001 0.000 0.217 118 S C 1.101 175.684 174.600 -0.029 0.000 0.966 118 S CA 1.089 59.302 58.200 0.021 0.000 0.914 118 S CB -0.092 63.110 63.200 0.003 0.000 0.776 118 S HN 1.532 nan 8.310 nan 0.000 0.523 119 N N 1.150 119.836 118.700 -0.022 0.000 2.458 119 N HA 0.451 5.191 4.740 0.001 0.000 0.274 119 N C 0.896 176.344 175.510 -0.103 0.000 1.242 119 N CA 0.141 53.159 53.050 -0.053 0.000 0.904 119 N CB 0.152 38.623 38.487 -0.027 0.000 1.206 119 N HN 0.254 nan 8.380 nan 0.000 0.510 120 A N 0.834 123.549 122.820 -0.174 0.000 1.917 120 A HA -0.236 4.084 4.320 0.001 0.000 0.219 120 A C 1.763 179.145 177.584 -0.337 0.000 1.182 120 A CA 1.329 53.230 52.037 -0.226 0.000 0.633 120 A CB -0.828 17.965 19.000 -0.345 0.000 0.819 120 A HN 0.461 nan 8.150 nan 0.000 0.448 121 H N -0.809 118.156 119.070 -0.176 0.000 2.353 121 H HA -0.122 4.434 4.556 0.001 0.000 0.300 121 H C 2.065 177.267 175.328 -0.211 0.000 1.090 121 H CA 1.629 57.566 56.048 -0.185 0.000 1.327 121 H CB -0.496 29.191 29.762 -0.124 0.000 1.383 121 H HN 0.774 nan 8.280 nan 0.000 0.508 122 E N 0.952 121.120 120.200 -0.054 0.000 2.085 122 E HA -0.199 4.152 4.350 0.001 0.000 0.194 122 E C 2.067 178.568 176.600 -0.164 0.000 0.994 122 E CA 1.039 57.390 56.400 -0.083 0.000 0.801 122 E CB 0.154 29.823 29.700 -0.052 0.000 0.743 122 E HN 0.535 nan 8.360 nan 0.000 0.453 123 Q N -0.187 119.462 119.800 -0.252 0.000 2.050 123 Q HA -0.163 4.177 4.340 0.001 0.000 0.202 123 Q C 2.226 177.794 176.000 -0.720 0.000 0.980 123 Q CA 1.354 56.934 55.803 -0.371 0.000 0.840 123 Q CB -0.173 28.375 28.738 -0.318 0.000 0.898 123 Q HN 0.322 nan 8.270 nan 0.000 0.424 124 A N 1.004 123.214 122.820 -1.018 0.000 1.877 124 A HA -0.173 4.148 4.320 0.001 0.000 0.216 124 A C 2.101 179.490 177.584 -0.324 0.000 1.186 124 A CA 1.219 52.704 52.037 -0.919 0.000 0.620 124 A CB -0.758 17.923 19.000 -0.530 0.000 0.822 124 A HN 0.282 nan 8.150 nan 0.000 0.443 125 L N -0.973 120.121 121.223 -0.215 0.000 2.046 125 L HA -0.191 4.149 4.340 0.001 0.000 0.208 125 L C 2.657 179.478 176.870 -0.082 0.000 1.077 125 L CA 1.801 56.577 54.840 -0.108 0.000 0.747 125 L CB -0.480 41.531 42.059 -0.079 0.000 0.896 125 L HN 0.565 nan 8.230 nan 0.000 0.432 126 E N -0.320 119.820 120.200 -0.099 0.000 2.106 126 E HA -0.178 4.173 4.350 0.001 0.000 0.192 126 E C 1.935 178.525 176.600 -0.017 0.000 0.984 126 E CA 1.504 57.874 56.400 -0.051 0.000 0.806 126 E CB 0.166 29.838 29.700 -0.048 0.000 0.750 126 E HN 0.383 nan 8.360 nan 0.000 0.458 127 T N -0.821 113.724 114.554 -0.015 0.000 2.951 127 T HA 0.010 4.360 4.350 0.001 0.000 0.268 127 T C 1.186 175.927 174.700 0.068 0.000 1.073 127 T CA 0.991 63.137 62.100 0.077 0.000 1.134 127 T CB -0.067 68.946 68.868 0.241 0.000 0.884 127 T HN 0.466 nan 8.240 nan 0.000 0.479 128 G N 1.751 110.570 108.800 0.032 0.000 2.149 128 G HA2 -0.229 3.731 3.960 0.001 0.000 0.235 128 G HA3 -0.229 3.731 3.960 0.001 0.000 0.235 128 G C 0.303 175.236 174.900 0.054 0.000 1.018 128 G CA 0.048 45.167 45.100 0.031 0.000 0.728 128 G HN 0.940 nan 8.290 nan 0.000 0.508 129 V N -1.415 118.554 119.914 0.092 0.000 2.872 129 V HA 0.634 4.755 4.120 0.001 0.000 0.307 129 V C 1.467 177.600 176.094 0.065 0.000 1.072 129 V CA 1.327 63.693 62.300 0.109 0.000 1.148 129 V CB 1.098 33.043 31.823 0.203 0.000 0.954 129 V HN 1.096 nan 8.190 nan 0.000 0.490 130 T N 0.026 114.613 114.554 0.056 0.000 3.040 130 T HA 0.312 4.662 4.350 0.001 0.000 0.250 130 T C 0.309 175.033 174.700 0.041 0.000 1.058 130 T CA 0.200 62.322 62.100 0.037 0.000 0.988 130 T CB 0.078 68.962 68.868 0.026 0.000 0.993 130 T HN 0.663 nan 8.240 nan 0.000 0.519 131 V N 1.323 121.273 119.914 0.060 0.000 2.525 131 V HA 0.636 4.757 4.120 0.001 0.000 0.299 131 V C 0.022 176.176 176.094 0.101 0.000 1.034 131 V CA -0.618 61.719 62.300 0.062 0.000 0.863 131 V CB 1.509 33.361 31.823 0.049 0.000 0.999 131 V HN 0.446 nan 8.190 nan 0.000 0.423 132 T N 2.723 117.337 114.554 0.099 0.000 2.619 132 T HA 0.971 5.321 4.350 0.001 0.000 0.244 132 T C 0.116 174.878 174.700 0.104 0.000 0.893 132 T CA 0.286 62.471 62.100 0.142 0.000 1.093 132 T CB 1.771 70.736 68.868 0.161 0.000 1.567 132 T HN 1.249 nan 8.240 nan 0.000 0.549 133 G N -0.547 108.319 108.800 0.110 0.000 2.404 133 G HA2 0.408 4.368 3.960 0.001 0.000 0.253 133 G HA3 0.408 4.368 3.960 0.001 0.000 0.253 133 G C -0.976 173.968 174.900 0.074 0.000 1.253 133 G CA 0.083 45.230 45.100 0.078 0.000 0.917 133 G HN 1.536 nan 8.290 nan 0.000 0.480 134 C N -1.770 117.563 119.300 0.056 0.000 3.090 134 C HA 0.974 5.434 4.460 0.001 0.000 0.305 134 C C -0.253 174.767 174.990 0.051 0.000 1.292 134 C CA -0.580 58.463 59.018 0.041 0.000 1.482 134 C CB 1.190 28.937 27.740 0.011 0.000 1.897 134 C HN 1.064 nan 8.230 nan 0.000 0.469 135 T N 1.454 116.047 114.554 0.065 0.000 2.921 135 T HA 0.595 4.946 4.350 0.001 0.000 0.297 135 T C -0.687 174.036 174.700 0.039 0.000 1.013 135 T CA -0.350 61.796 62.100 0.075 0.000 0.990 135 T CB 1.600 70.539 68.868 0.120 0.000 1.023 135 T HN 0.758 nan 8.240 nan 0.000 0.447 136 V N 4.599 124.496 119.914 -0.028 0.000 2.394 136 V HA 0.590 4.711 4.120 0.001 0.000 0.282 136 V C -0.286 175.775 176.094 -0.055 0.000 1.031 136 V CA -0.706 61.504 62.300 -0.149 0.000 0.881 136 V CB 0.535 32.240 31.823 -0.196 0.000 0.982 136 V HN 1.091 nan 8.190 nan 0.000 0.451 137 H N 2.027 121.000 119.070 -0.161 0.000 2.930 137 H HA 0.691 5.247 4.556 0.001 0.000 0.371 137 H C -1.163 174.099 175.328 -0.111 0.000 1.169 137 H CA -1.068 54.911 56.048 -0.114 0.000 1.157 137 H CB 0.909 30.654 29.762 -0.029 0.000 1.789 137 H HN 0.317 nan 8.280 nan 0.000 0.547 138 F N 1.337 121.331 119.950 0.072 0.000 2.553 138 F HA 0.172 4.699 4.527 0.001 0.000 0.356 138 F C 0.429 176.293 175.800 0.106 0.000 1.142 138 F CA -0.183 57.844 58.000 0.046 0.000 1.322 138 F CB 0.632 39.672 39.000 0.067 0.000 1.126 138 F HN 0.364 nan 8.300 nan 0.000 0.599 139 V N 3.920 124.002 119.914 0.280 0.000 2.455 139 V HA 0.481 4.602 4.120 0.001 0.000 0.273 139 V C 0.445 176.679 176.094 0.234 0.000 1.045 139 V CA -0.452 61.992 62.300 0.239 0.000 0.976 139 V CB 0.230 32.163 31.823 0.184 0.000 0.993 139 V HN 0.884 nan 8.190 nan 0.000 0.475 140 A N 3.574 126.522 122.820 0.213 0.000 2.313 140 A HA 0.565 4.886 4.320 0.001 0.000 0.323 140 A C 1.090 178.750 177.584 0.127 0.000 1.133 140 A CA -0.458 51.666 52.037 0.144 0.000 0.847 140 A CB 0.897 19.964 19.000 0.112 0.000 1.308 140 A HN 0.827 nan 8.150 nan 0.000 0.475 141 E N -0.015 120.245 120.200 0.099 0.000 2.070 141 E HA -0.183 4.167 4.350 0.001 0.000 0.197 141 E C -0.418 176.225 176.600 0.072 0.000 1.004 141 E CA 1.267 57.721 56.400 0.089 0.000 0.805 141 E CB -0.043 29.699 29.700 0.069 0.000 0.744 141 E HN 0.676 nan 8.360 nan 0.000 0.451 142 D N 0.900 121.332 120.400 0.053 0.000 2.371 142 D HA 0.038 4.678 4.640 0.001 0.000 0.256 142 D C -0.652 175.664 176.300 0.027 0.000 1.193 142 D CA 0.011 54.029 54.000 0.030 0.000 0.881 142 D CB 1.319 42.126 40.800 0.011 0.000 1.143 142 D HN -0.118 nan 8.370 nan 0.000 0.473 143 V N 3.970 123.895 119.914 0.019 0.000 2.557 143 V HA -0.094 4.026 4.120 0.001 0.000 0.301 143 V C 0.725 176.784 176.094 -0.059 0.000 1.026 143 V CA 0.182 62.491 62.300 0.014 0.000 1.137 143 V CB 0.178 32.009 31.823 0.013 0.000 0.917 143 V HN 0.638 nan 8.190 nan 0.000 0.484 144 D N 3.025 123.376 120.400 -0.082 0.000 2.837 144 D HA -0.231 4.410 4.640 0.001 0.000 0.230 144 D C 0.779 176.829 176.300 -0.417 0.000 1.152 144 D CA 1.398 55.177 54.000 -0.368 0.000 0.736 144 D CB -0.822 39.704 40.800 -0.457 0.000 1.084 144 D HN 0.906 nan 8.370 nan 0.000 0.429 145 A N -0.752 121.926 122.820 -0.236 0.000 2.585 145 A HA 0.547 4.867 4.320 0.001 0.000 0.266 145 A C 1.269 178.816 177.584 -0.061 0.000 1.178 145 A CA 0.518 52.465 52.037 -0.150 0.000 0.966 145 A CB 0.609 19.562 19.000 -0.077 0.000 1.170 145 A HN 0.290 nan 8.150 nan 0.000 0.558 146 G N -0.339 108.465 108.800 0.007 0.000 2.634 146 G HA2 0.410 4.371 3.960 0.001 0.000 0.255 146 G HA3 0.410 4.371 3.960 0.001 0.000 0.255 146 G C -0.174 174.830 174.900 0.173 0.000 1.205 146 G CA -0.308 44.898 45.100 0.177 0.000 0.884 146 G HN 0.230 nan 8.290 nan 0.000 0.549 147 Q N -0.395 119.552 119.800 0.245 0.000 2.311 147 Q HA 0.110 4.450 4.340 0.001 0.000 0.272 147 Q C 0.329 176.481 176.000 0.252 0.000 1.012 147 Q CA 0.332 56.279 55.803 0.240 0.000 0.891 147 Q CB 1.368 30.268 28.738 0.270 0.000 1.201 147 Q HN 0.374 nan 8.270 nan 0.000 0.391 148 I N 3.582 124.250 120.570 0.164 0.000 2.471 148 I HA -0.022 4.149 4.170 0.001 0.000 0.286 148 I C 1.382 177.570 176.117 0.119 0.000 1.079 148 I CA 0.115 61.490 61.300 0.126 0.000 1.398 148 I CB 0.521 38.572 38.000 0.085 0.000 1.403 148 I HN 0.584 nan 8.210 nan 0.000 0.530 149 I N 5.968 126.562 120.570 0.041 0.000 2.685 149 I HA 0.149 4.319 4.170 0.001 0.000 0.251 149 I C 0.307 176.495 176.117 0.117 0.000 1.102 149 I CA 0.677 61.988 61.300 0.018 0.000 1.442 149 I CB 0.172 38.053 38.000 -0.199 0.000 1.194 149 I HN 0.341 nan 8.210 nan 0.000 0.448 150 L N -0.050 121.217 121.223 0.074 0.000 2.469 150 L HA 0.490 4.831 4.340 0.001 0.000 0.256 150 L C -1.336 175.574 176.870 0.066 0.000 1.006 150 L CA -0.625 54.274 54.840 0.099 0.000 0.832 150 L CB 2.492 44.611 42.059 0.100 0.000 1.421 150 L HN 0.085 nan 8.230 nan 0.000 0.410 151 Q N 0.887 120.727 119.800 0.067 0.000 2.456 151 Q HA 0.552 4.893 4.340 0.001 0.000 0.284 151 Q C -1.652 174.378 176.000 0.050 0.000 1.061 151 Q CA -0.851 54.984 55.803 0.053 0.000 0.799 151 Q CB 3.645 32.412 28.738 0.049 0.000 1.445 151 Q HN 0.520 nan 8.270 nan 0.000 0.411 152 E N 0.515 120.742 120.200 0.045 0.000 2.290 152 E HA 0.620 4.971 4.350 0.001 0.000 0.274 152 E C -1.691 174.933 176.600 0.040 0.000 0.889 152 E CA -0.529 55.895 56.400 0.041 0.000 0.760 152 E CB 1.677 31.402 29.700 0.041 0.000 1.206 152 E HN 0.693 nan 8.360 nan 0.000 0.419 153 A N 2.841 125.682 122.820 0.035 0.000 2.340 153 A HA 0.589 4.909 4.320 0.001 0.000 0.268 153 A C -0.698 176.905 177.584 0.032 0.000 1.100 153 A CA -0.380 51.680 52.037 0.037 0.000 0.803 153 A CB 0.946 19.965 19.000 0.031 0.000 1.043 153 A HN 0.364 nan 8.150 nan 0.000 0.488 154 V N 4.126 124.062 119.914 0.036 0.000 2.686 154 V HA 0.430 4.550 4.120 0.001 0.000 0.306 154 V C -2.416 173.694 176.094 0.026 0.000 1.065 154 V CA -1.393 60.922 62.300 0.026 0.000 0.894 154 V CB 2.120 33.958 31.823 0.024 0.000 1.004 154 V HN 0.884 nan 8.190 nan 0.000 0.424 155 P HA 0.238 nan 4.420 nan 0.000 0.275 155 P C -0.684 176.620 177.300 0.006 0.000 1.228 155 P CA -0.059 63.049 63.100 0.014 0.000 0.786 155 P CB 1.307 33.011 31.700 0.006 0.000 0.927 156 V N 4.009 123.928 119.914 0.010 0.000 2.407 156 V HA 0.202 4.323 4.120 0.001 0.000 0.278 156 V C 0.843 176.933 176.094 -0.007 0.000 1.037 156 V CA -0.382 61.916 62.300 -0.003 0.000 0.900 156 V CB 0.703 32.529 31.823 0.005 0.000 0.983 156 V HN 0.438 nan 8.190 nan 0.000 0.459 157 K N 4.591 124.980 120.400 -0.018 0.000 2.172 157 K HA 0.475 4.795 4.320 0.001 0.000 0.276 157 K C -0.043 176.547 176.600 -0.017 0.000 1.013 157 K CA -0.708 55.569 56.287 -0.016 0.000 0.913 157 K CB 1.382 33.870 32.500 -0.020 0.000 1.055 157 K HN 0.557 nan 8.250 nan 0.000 0.461 158 R N 0.463 120.956 120.500 -0.011 0.000 2.537 158 R HA -0.048 4.292 4.340 0.001 0.000 0.281 158 R C 1.001 177.291 176.300 -0.016 0.000 0.988 158 R CA 1.118 57.211 56.100 -0.011 0.000 1.077 158 R CB -0.104 30.192 30.300 -0.007 0.000 0.932 158 R HN 1.065 nan 8.270 nan 0.000 0.409 159 G N 2.057 110.846 108.800 -0.018 0.000 2.175 159 G HA2 -0.243 3.717 3.960 0.001 0.000 0.244 159 G HA3 -0.243 3.717 3.960 0.001 0.000 0.244 159 G C -0.118 174.765 174.900 -0.028 0.000 0.982 159 G CA -0.070 45.017 45.100 -0.021 0.000 0.641 159 G HN 0.631 nan 8.290 nan 0.000 0.527 160 D N 1.777 122.157 120.400 -0.034 0.000 2.506 160 D HA 0.428 5.068 4.640 0.001 0.000 0.234 160 D C 1.433 177.703 176.300 -0.050 0.000 1.143 160 D CA 1.405 55.376 54.000 -0.047 0.000 0.871 160 D CB 0.899 41.666 40.800 -0.056 0.000 1.190 160 D HN 0.542 nan 8.370 nan 0.000 0.459 161 T N -1.821 112.698 114.554 -0.058 0.000 2.923 161 T HA 0.303 4.653 4.350 0.001 0.000 0.281 161 T C 1.617 176.266 174.700 -0.085 0.000 0.995 161 T CA -0.933 61.132 62.100 -0.059 0.000 0.985 161 T CB 0.770 69.609 68.868 -0.049 0.000 1.114 161 T HN 0.042 nan 8.240 nan 0.000 0.548 162 V N 1.182 121.052 119.914 -0.074 0.000 2.282 162 V HA -0.190 3.931 4.120 0.001 0.000 0.249 162 V C 3.107 179.117 176.094 -0.140 0.000 1.057 162 V CA 2.526 64.772 62.300 -0.091 0.000 1.032 162 V CB -1.652 30.153 31.823 -0.030 0.000 0.645 162 V HN 1.070 nan 8.190 nan 0.000 0.447 163 A N 0.604 123.369 122.820 -0.092 0.000 1.902 163 A HA -0.241 4.080 4.320 0.001 0.000 0.217 163 A C 2.510 180.026 177.584 -0.113 0.000 1.181 163 A CA 2.741 54.725 52.037 -0.088 0.000 0.623 163 A CB -0.979 17.989 19.000 -0.053 0.000 0.818 163 A HN 0.667 nan 8.150 nan 0.000 0.443 164 T N -2.086 112.404 114.554 -0.107 0.000 2.770 164 T HA -0.081 4.270 4.350 0.001 0.000 0.263 164 T C 1.805 176.418 174.700 -0.146 0.000 1.039 164 T CA 1.333 63.371 62.100 -0.102 0.000 1.142 164 T CB -0.559 68.265 68.868 -0.074 0.000 0.868 164 T HN 0.183 nan 8.240 nan 0.000 0.435 165 L N 2.583 123.691 121.223 -0.192 0.000 2.012 165 L HA -0.043 4.297 4.340 0.001 0.000 0.210 165 L C 2.819 179.428 176.870 -0.435 0.000 1.073 165 L CA 2.319 57.002 54.840 -0.262 0.000 0.748 165 L CB -1.153 40.752 42.059 -0.257 0.000 0.891 165 L HN 0.558 nan 8.230 nan 0.000 0.431 166 S N -1.249 114.092 115.700 -0.598 0.000 2.368 166 S HA -0.253 4.217 4.470 0.001 0.000 0.225 166 S C 2.001 176.461 174.600 -0.233 0.000 1.030 166 S CA 1.241 59.074 58.200 -0.610 0.000 0.999 166 S CB -0.651 62.325 63.200 -0.373 0.000 0.844 166 S HN 0.551 nan 8.310 nan 0.000 0.459 167 E N 1.601 121.699 120.200 -0.169 0.000 2.085 167 E HA -0.113 4.238 4.350 0.001 0.000 0.194 167 E C 2.294 178.824 176.600 -0.117 0.000 0.994 167 E CA 1.387 57.720 56.400 -0.112 0.000 0.801 167 E CB -0.376 29.276 29.700 -0.080 0.000 0.743 167 E HN 0.636 nan 8.360 nan 0.000 0.453 168 R N -0.557 119.873 120.500 -0.118 0.000 2.075 168 R HA -0.083 4.257 4.340 0.001 0.000 0.232 168 R C 2.182 178.433 176.300 -0.081 0.000 1.126 168 R CA 1.382 57.429 56.100 -0.089 0.000 0.963 168 R CB -0.161 30.094 30.300 -0.075 0.000 0.858 168 R HN 0.145 nan 8.270 nan 0.000 0.435 169 V N 1.118 120.985 119.914 -0.079 0.000 2.427 169 V HA -0.228 3.892 4.120 0.001 0.000 0.248 169 V C 2.297 178.357 176.094 -0.057 0.000 1.051 169 V CA 1.724 64.013 62.300 -0.018 0.000 1.048 169 V CB -0.457 31.428 31.823 0.103 0.000 0.666 169 V HN 0.351 nan 8.190 nan 0.000 0.456 170 K N -0.057 120.280 120.400 -0.105 0.000 2.044 170 K HA -0.207 4.113 4.320 0.001 0.000 0.210 170 K C 2.078 178.403 176.600 -0.459 0.000 1.049 170 K CA 1.727 57.880 56.287 -0.224 0.000 0.927 170 K CB -0.278 32.095 32.500 -0.212 0.000 0.713 170 K HN 0.387 nan 8.250 nan 0.000 0.443 171 L N -0.101 120.920 121.223 -0.338 0.000 2.042 171 L HA -0.201 4.139 4.340 0.001 0.000 0.210 171 L C 2.576 179.383 176.870 -0.105 0.000 1.076 171 L CA 1.285 55.967 54.840 -0.264 0.000 0.749 171 L CB -0.673 41.323 42.059 -0.105 0.000 0.893 171 L HN 0.292 nan 8.230 nan 0.000 0.432 172 A N 0.094 122.877 122.820 -0.061 0.000 1.902 172 A HA -0.209 4.111 4.320 0.001 0.000 0.217 172 A C 2.148 179.752 177.584 0.034 0.000 1.181 172 A CA 1.556 53.594 52.037 0.002 0.000 0.623 172 A CB -0.431 18.574 19.000 0.008 0.000 0.818 172 A HN 0.451 nan 8.150 nan 0.000 0.443 173 E N -0.959 119.247 120.200 0.011 0.000 2.118 173 E HA -0.225 4.125 4.350 0.001 0.000 0.195 173 E C 1.856 178.598 176.600 0.236 0.000 0.992 173 E CA 1.271 57.724 56.400 0.087 0.000 0.804 173 E CB -0.294 29.448 29.700 0.069 0.000 0.741 173 E HN 0.693 nan 8.360 nan 0.000 0.458 174 H N 0.676 119.804 119.070 0.095 0.000 2.456 174 H HA -0.039 4.518 4.556 0.001 0.000 0.296 174 H C 1.770 177.147 175.328 0.081 0.000 1.079 174 H CA 1.033 57.133 56.048 0.087 0.000 1.322 174 H CB 0.040 29.835 29.762 0.055 0.000 1.388 174 H HN 0.077 nan 8.280 nan 0.000 0.538 175 K N 0.105 120.622 120.400 0.195 0.000 2.005 175 K HA 0.028 4.348 4.320 0.001 0.000 0.206 175 K C 2.220 178.898 176.600 0.131 0.000 1.044 175 K CA 1.277 57.643 56.287 0.132 0.000 0.942 175 K CB 0.041 32.599 32.500 0.095 0.000 0.727 175 K HN 0.312 nan 8.250 nan 0.000 0.439 176 I N -2.032 118.618 120.570 0.134 0.000 2.617 176 I HA -0.052 4.119 4.170 0.001 0.000 0.256 176 I C 1.952 178.181 176.117 0.186 0.000 1.167 176 I CA 0.759 62.134 61.300 0.125 0.000 1.469 176 I CB -0.176 37.874 38.000 0.082 0.000 1.098 176 I HN -0.076 nan 8.210 nan 0.000 0.436 177 F N 3.345 123.315 119.950 0.034 0.000 2.075 177 F HA 0.070 4.597 4.527 0.001 0.000 0.297 177 F C -0.470 175.324 175.800 -0.010 0.000 1.113 177 F CA 0.954 58.959 58.000 0.008 0.000 1.218 177 F CB -1.987 37.028 39.000 0.025 0.000 0.984 177 F HN 0.085 nan 8.300 nan 0.000 0.472 178 P HA -0.074 nan 4.420 nan 0.000 0.219 178 P C 1.543 178.868 177.300 0.042 0.000 1.150 178 P CA 2.117 65.225 63.100 0.015 0.000 0.814 178 P CB -0.329 31.368 31.700 -0.005 0.000 0.787 179 A N 0.274 123.142 122.820 0.078 0.000 1.902 179 A HA -0.084 4.237 4.320 0.001 0.000 0.217 179 A C 2.339 179.952 177.584 0.049 0.000 1.181 179 A CA 2.093 54.170 52.037 0.066 0.000 0.623 179 A CB -1.553 17.499 19.000 0.087 0.000 0.818 179 A HN 0.205 nan 8.150 nan 0.000 0.443 180 A N -0.599 122.263 122.820 0.069 0.000 1.929 180 A HA 0.052 4.373 4.320 0.001 0.000 0.216 180 A C 2.095 179.668 177.584 -0.017 0.000 1.176 180 A CA 1.576 53.621 52.037 0.014 0.000 0.628 180 A CB -0.585 18.428 19.000 0.022 0.000 0.816 180 A HN 0.663 nan 8.150 nan 0.000 0.444 181 L N -0.335 120.903 121.223 0.026 0.000 2.012 181 L HA -0.213 4.127 4.340 0.001 0.000 0.210 181 L C 2.364 179.213 176.870 -0.035 0.000 1.073 181 L CA 2.278 57.103 54.840 -0.024 0.000 0.748 181 L CB -0.756 41.253 42.059 -0.084 0.000 0.891 181 L HN 0.358 nan 8.230 nan 0.000 0.431 182 Q N -0.395 119.388 119.800 -0.027 0.000 2.084 182 Q HA -0.174 4.167 4.340 0.001 0.000 0.202 182 Q C 2.400 178.377 176.000 -0.039 0.000 0.978 182 Q CA 1.940 57.728 55.803 -0.024 0.000 0.844 182 Q CB -0.523 28.210 28.738 -0.008 0.000 0.898 182 Q HN 0.564 nan 8.270 nan 0.000 0.426 183 L N -0.273 120.911 121.223 -0.065 0.000 2.042 183 L HA -0.182 4.159 4.340 0.001 0.000 0.210 183 L C 2.416 179.204 176.870 -0.136 0.000 1.076 183 L CA 0.933 55.689 54.840 -0.139 0.000 0.749 183 L CB -0.504 41.408 42.059 -0.244 0.000 0.893 183 L HN 0.037 nan 8.230 nan 0.000 0.432 184 V N -0.343 119.515 119.914 -0.094 0.000 2.453 184 V HA -0.183 3.937 4.120 0.001 0.000 0.247 184 V C 2.657 178.751 176.094 -0.001 0.000 1.048 184 V CA 1.572 63.859 62.300 -0.022 0.000 1.049 184 V CB -0.726 31.112 31.823 0.026 0.000 0.672 184 V HN 0.448 nan 8.190 nan 0.000 0.457 185 A N 0.921 123.734 122.820 -0.011 0.000 1.930 185 A HA -0.165 4.156 4.320 0.001 0.000 0.217 185 A C 2.455 180.035 177.584 -0.007 0.000 1.175 185 A CA 1.975 54.011 52.037 -0.002 0.000 0.627 185 A CB -0.642 18.352 19.000 -0.010 0.000 0.815 185 A HN 0.665 nan 8.150 nan 0.000 0.443 186 S N -1.739 113.950 115.700 -0.018 0.000 2.515 186 S HA 0.315 4.785 4.470 0.001 0.000 0.231 186 S C 1.504 176.094 174.600 -0.017 0.000 0.987 186 S CA 1.107 59.299 58.200 -0.014 0.000 0.936 186 S CB -0.465 62.726 63.200 -0.014 0.000 0.766 186 S HN 1.929 nan 8.310 nan 0.000 0.528 187 G N 0.386 109.171 108.800 -0.025 0.000 2.148 187 G HA2 -0.299 3.662 3.960 0.001 0.000 0.254 187 G HA3 -0.299 3.662 3.960 0.001 0.000 0.254 187 G C 0.681 175.552 174.900 -0.049 0.000 0.981 187 G CA 0.609 45.693 45.100 -0.027 0.000 0.670 187 G HN 0.501 nan 8.290 nan 0.000 0.528 188 T N -0.795 113.710 114.554 -0.082 0.000 2.821 188 T HA 0.195 4.546 4.350 0.001 0.000 0.267 188 T C 1.108 175.654 174.700 -0.258 0.000 1.046 188 T CA 1.506 63.538 62.100 -0.114 0.000 1.139 188 T CB 0.242 69.042 68.868 -0.112 0.000 0.871 188 T HN 0.355 nan 8.240 nan 0.000 0.454 189 V N 1.576 121.288 119.914 -0.338 0.000 2.495 189 V HA 0.469 4.590 4.120 0.001 0.000 0.298 189 V C -0.777 175.254 176.094 -0.104 0.000 1.031 189 V CA -0.773 61.273 62.300 -0.424 0.000 0.871 189 V CB 1.936 33.356 31.823 -0.672 0.000 0.988 189 V HN 0.302 nan 8.190 nan 0.000 0.432 190 Q N 3.217 122.993 119.800 -0.039 0.000 2.456 190 Q HA 0.555 4.895 4.340 0.001 0.000 0.283 190 Q C -1.294 174.696 176.000 -0.017 0.000 1.084 190 Q CA -0.870 54.941 55.803 0.013 0.000 0.801 190 Q CB 3.080 31.799 28.738 -0.032 0.000 1.434 190 Q HN 0.510 nan 8.270 nan 0.000 0.419 191 L N 2.127 123.206 121.223 -0.240 0.000 2.283 191 L HA 0.377 4.718 4.340 0.001 0.000 0.287 191 L C 0.421 177.190 176.870 -0.168 0.000 1.073 191 L CA 0.090 54.738 54.840 -0.319 0.000 0.822 191 L CB 0.214 41.858 42.059 -0.693 0.000 1.186 191 L HN 0.831 nan 8.230 nan 0.000 0.436 192 G N 2.984 111.737 108.800 -0.080 0.000 2.667 192 G HA2 0.013 3.974 3.960 0.001 0.000 0.250 192 G HA3 0.013 3.974 3.960 0.001 0.000 0.250 192 G C 0.594 175.457 174.900 -0.061 0.000 1.212 192 G CA -0.298 44.772 45.100 -0.050 0.000 0.874 192 G HN 0.810 nan 8.290 nan 0.000 0.561 193 E N 0.205 120.378 120.200 -0.045 0.000 2.204 193 E HA -0.153 4.198 4.350 0.001 0.000 0.194 193 E C 1.950 178.529 176.600 -0.034 0.000 0.989 193 E CA 1.122 57.495 56.400 -0.045 0.000 0.824 193 E CB 0.074 29.753 29.700 -0.035 0.000 0.756 193 E HN 0.614 nan 8.360 nan 0.000 0.477 194 N N 0.062 118.748 118.700 -0.022 0.000 2.449 194 N HA -0.026 4.715 4.740 0.001 0.000 0.191 194 N C 0.946 176.448 175.510 -0.013 0.000 1.161 194 N CA 0.952 53.994 53.050 -0.013 0.000 0.863 194 N CB 0.329 38.814 38.487 -0.003 0.000 0.980 194 N HN 0.153 nan 8.380 nan 0.000 0.458 195 G N -0.166 108.618 108.800 -0.028 0.000 2.160 195 G HA2 -0.270 3.691 3.960 0.001 0.000 0.251 195 G HA3 -0.270 3.691 3.960 0.001 0.000 0.251 195 G C -0.271 174.626 174.900 -0.005 0.000 1.008 195 G CA 0.208 45.290 45.100 -0.030 0.000 0.724 195 G HN 0.404 nan 8.290 nan 0.000 0.514 196 K N -0.063 120.341 120.400 0.007 0.000 2.156 196 K HA 0.496 4.817 4.320 0.001 0.000 0.250 196 K C 0.553 177.191 176.600 0.064 0.000 0.955 196 K CA -1.064 55.249 56.287 0.044 0.000 0.855 196 K CB 1.913 34.442 32.500 0.048 0.000 1.101 196 K HN 0.176 nan 8.250 nan 0.000 0.434 197 I N 2.010 122.654 120.570 0.125 0.000 2.598 197 I HA -0.074 4.096 4.170 0.001 0.000 0.284 197 I C -0.254 175.971 176.117 0.180 0.000 1.140 197 I CA 0.191 61.599 61.300 0.180 0.000 1.420 197 I CB 0.341 38.492 38.000 0.252 0.000 1.387 197 I HN 0.508 nan 8.210 nan 0.000 0.553 198 C N 8.499 127.880 119.300 0.135 0.000 2.340 198 C HA 0.480 4.940 4.460 0.001 0.000 0.323 198 C C -0.792 174.274 174.990 0.127 0.000 1.260 198 C CA -0.711 58.395 59.018 0.148 0.000 1.464 198 C CB 0.065 27.850 27.740 0.076 0.000 2.156 198 C HN 0.791 nan 8.230 nan 0.000 0.476 199 W N 5.374 126.705 121.300 0.052 0.000 2.338 199 W HA 0.555 5.216 4.660 0.000 0.000 0.307 199 W C 0.275 176.815 176.519 0.035 0.000 1.167 199 W CA -0.180 57.193 57.345 0.047 0.000 1.208 199 W CB 1.138 30.622 29.460 0.040 0.000 1.228 199 W HN 0.563 nan 8.180 nan 0.000 0.499 200 V N 0.000 120.025 119.914 0.185 0.000 2.409 200 V HA 0.000 4.121 4.120 0.001 0.000 0.244 200 V CA 0.000 62.375 62.300 0.126 0.000 1.235 200 V CB 0.000 31.857 31.823 0.057 0.000 1.184 200 V HN 0.000 nan 8.190 nan 0.000 0.556