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 3f81_1_B DATA FIRST_RESID 7 DATA SEQUENCE LSVQDLNDLL SDGSGCYSLP SQPCNEVTPR IYVGNASVAQ DIPKLQKLGI DATA SEQUENCE THVLNAAEGR SFMHVNTNAN FYKDSGITYL GIKANDTQEF NLSAYFERAA DATA SEQUENCE DFIDQALAQK NGRVLVHCRE GYSRSPTLVI AYLMMRQKMD VKSALSIVRQ DATA SEQUENCE NREIGPNDGF LAQLCQLNDR LAKEGKLKP 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.884 176.870 0.023 0.000 1.165 7 L CA 0.000 54.850 54.840 0.018 0.000 0.813 7 L CB 0.000 42.069 42.059 0.016 0.000 0.961 8 S N 0.669 116.384 115.700 0.025 0.000 2.510 8 S HA 0.069 4.541 4.470 0.004 0.000 0.230 8 S C 1.654 176.274 174.600 0.032 0.000 1.066 8 S CA 0.617 58.833 58.200 0.026 0.000 0.941 8 S CB 0.736 63.952 63.200 0.025 0.000 0.829 8 S HN 0.458 nan 8.310 nan 0.000 0.530 9 V N 2.416 122.352 119.914 0.036 0.000 2.287 9 V HA -0.211 3.911 4.120 0.004 0.000 0.248 9 V C 2.598 178.720 176.094 0.046 0.000 1.053 9 V CA 2.118 64.443 62.300 0.042 0.000 1.027 9 V CB -0.682 31.165 31.823 0.039 0.000 0.646 9 V HN 0.387 nan 8.190 nan 0.000 0.447 10 Q N 0.372 120.197 119.800 0.042 0.000 2.096 10 Q HA -0.227 4.115 4.340 0.004 0.000 0.204 10 Q C 1.791 177.818 176.000 0.046 0.000 0.982 10 Q CA 2.136 57.968 55.803 0.047 0.000 0.850 10 Q CB -0.488 28.273 28.738 0.037 0.000 0.901 10 Q HN 0.642 nan 8.270 nan 0.000 0.422 11 D N -0.358 120.063 120.400 0.035 0.000 2.149 11 D HA -0.149 4.493 4.640 0.004 0.000 0.198 11 D C 1.814 178.136 176.300 0.036 0.000 0.990 11 D CA 1.115 55.133 54.000 0.030 0.000 0.839 11 D CB -0.122 40.691 40.800 0.022 0.000 0.948 11 D HN 0.328 nan 8.370 nan 0.000 0.460 12 L N 0.580 121.828 121.223 0.042 0.000 2.072 12 L HA -0.106 4.236 4.340 0.004 0.000 0.205 12 L C 2.093 179.007 176.870 0.073 0.000 1.079 12 L CA 0.669 55.537 54.840 0.047 0.000 0.752 12 L CB -0.393 41.692 42.059 0.043 0.000 0.906 12 L HN -0.028 nan 8.230 nan 0.000 0.436 13 N N 0.352 119.108 118.700 0.095 0.000 2.104 13 N HA -0.201 4.542 4.740 0.004 0.000 0.190 13 N C 1.397 177.000 175.510 0.156 0.000 1.024 13 N CA 1.472 54.626 53.050 0.173 0.000 0.853 13 N CB -0.371 38.231 38.487 0.192 0.000 1.008 13 N HN 0.300 nan 8.380 nan 0.000 0.424 14 D N 0.595 121.042 120.400 0.078 0.000 2.178 14 D HA -0.071 4.571 4.640 0.004 0.000 0.201 14 D C 2.007 178.321 176.300 0.024 0.000 0.980 14 D CA 0.432 54.450 54.000 0.029 0.000 0.842 14 D CB -0.167 40.644 40.800 0.018 0.000 0.948 14 D HN 0.296 nan 8.370 nan 0.000 0.472 15 L N -0.168 121.079 121.223 0.041 0.000 2.313 15 L HA -0.009 4.333 4.340 0.004 0.000 0.214 15 L C 2.252 179.151 176.870 0.049 0.000 1.119 15 L CA 0.335 55.195 54.840 0.033 0.000 0.809 15 L CB -0.037 42.039 42.059 0.028 0.000 0.933 15 L HN 0.023 nan 8.230 nan 0.000 0.449 16 L N -1.125 120.155 121.223 0.095 0.000 2.168 16 L HA 0.033 4.375 4.340 0.004 0.000 0.203 16 L C 1.552 178.518 176.870 0.160 0.000 1.078 16 L CA 0.035 54.962 54.840 0.146 0.000 0.780 16 L CB -0.186 42.001 42.059 0.214 0.000 0.939 16 L HN 0.241 nan 8.230 nan 0.000 0.451 17 S N -0.024 115.709 115.700 0.056 0.000 2.603 17 S HA 0.076 4.548 4.470 0.004 0.000 0.268 17 S C -0.086 174.450 174.600 -0.107 0.000 1.317 17 S CA -1.006 57.055 58.200 -0.230 0.000 1.012 17 S CB 0.659 63.489 63.200 -0.617 0.000 0.926 17 S HN 0.298 nan 8.310 nan 0.000 0.539 18 D N 0.335 120.671 120.400 -0.107 0.000 2.372 18 D HA 0.097 4.739 4.640 0.004 0.000 0.243 18 D C 1.380 177.633 176.300 -0.079 0.000 1.297 18 D CA -0.129 53.834 54.000 -0.062 0.000 0.958 18 D CB 0.216 40.993 40.800 -0.037 0.000 1.114 18 D HN 0.631 nan 8.370 nan 0.000 0.496 19 G N -0.862 107.909 108.800 -0.049 0.000 2.535 19 G HA2 -0.230 3.732 3.960 0.004 0.000 0.218 19 G HA3 -0.230 3.732 3.960 0.004 0.000 0.218 19 G C 1.444 176.314 174.900 -0.050 0.000 1.122 19 G CA 0.914 45.988 45.100 -0.043 0.000 0.769 19 G HN 0.555 nan 8.290 nan 0.000 0.549 20 S N -0.990 114.675 115.700 -0.058 0.000 2.558 20 S HA 0.362 4.834 4.470 0.004 0.000 0.217 20 S C 1.865 176.413 174.600 -0.087 0.000 0.975 20 S CA 0.948 59.114 58.200 -0.057 0.000 0.912 20 S CB 0.012 63.186 63.200 -0.044 0.000 0.776 20 S HN 1.433 nan 8.310 nan 0.000 0.526 21 G N 0.411 109.129 108.800 -0.138 0.000 2.176 21 G HA2 -0.291 3.671 3.960 0.004 0.000 0.253 21 G HA3 -0.291 3.671 3.960 0.004 0.000 0.253 21 G C 0.347 175.035 174.900 -0.353 0.000 0.979 21 G CA -0.064 44.901 45.100 -0.225 0.000 0.641 21 G HN 1.080 nan 8.290 nan 0.000 0.530 22 C N 0.654 119.804 119.300 -0.250 0.000 2.605 22 C HA 0.737 5.199 4.460 0.004 0.000 0.404 22 C C 0.566 175.376 174.990 -0.300 0.000 1.284 22 C CA -0.921 57.976 59.018 -0.203 0.000 2.199 22 C CB -0.314 27.384 27.740 -0.069 0.000 2.647 22 C HN 0.359 nan 8.230 nan 0.000 0.604 23 Y N 3.900 124.236 120.300 0.060 0.000 2.342 23 Y HA 0.356 4.907 4.550 0.002 0.000 0.338 23 Y C 0.952 176.912 175.900 0.100 0.000 0.965 23 Y CA -0.141 58.020 58.100 0.101 0.000 1.159 23 Y CB 1.233 39.779 38.460 0.143 0.000 1.157 23 Y HN 0.721 nan 8.280 nan 0.000 0.486 24 S N 4.164 120.011 115.700 0.245 0.000 2.586 24 S HA 0.503 4.975 4.470 0.004 0.000 0.274 24 S C -0.119 174.604 174.600 0.206 0.000 1.281 24 S CA -0.744 57.556 58.200 0.167 0.000 1.035 24 S CB 0.592 63.861 63.200 0.115 0.000 0.962 24 S HN 0.460 nan 8.310 nan 0.000 0.512 25 L N 2.748 124.022 121.223 0.084 0.000 2.416 25 L HA 0.409 4.751 4.340 0.004 0.000 0.262 25 L C -2.220 174.701 176.870 0.086 0.000 1.093 25 L CA -2.487 52.358 54.840 0.009 0.000 0.801 25 L CB 0.174 42.166 42.059 -0.113 0.000 1.191 25 L HN 0.340 nan 8.230 nan 0.000 0.459 26 P HA -0.055 nan 4.420 nan 0.000 0.260 26 P C 0.224 177.565 177.300 0.068 0.000 1.172 26 P CA 0.257 63.424 63.100 0.113 0.000 0.760 26 P CB 0.538 32.310 31.700 0.119 0.000 0.773 27 S N 2.282 118.022 115.700 0.067 0.000 2.496 27 S HA -0.049 4.424 4.470 0.004 0.000 0.224 27 S C 0.580 175.208 174.600 0.046 0.000 0.996 27 S CA 0.160 58.390 58.200 0.049 0.000 0.927 27 S CB -0.441 62.786 63.200 0.046 0.000 0.774 27 S HN 0.654 nan 8.310 nan 0.000 0.524 28 Q N -0.756 119.077 119.800 0.055 0.000 2.511 28 Q HA 0.510 4.853 4.340 0.004 0.000 0.289 28 Q C -2.896 173.141 176.000 0.062 0.000 1.021 28 Q CA -2.147 53.688 55.803 0.053 0.000 0.785 28 Q CB 0.857 29.626 28.738 0.052 0.000 1.472 28 Q HN -0.120 nan 8.270 nan 0.000 0.411 29 P HA -0.061 nan 4.420 nan 0.000 0.218 29 P C 0.011 177.358 177.300 0.080 0.000 1.148 29 P CA 0.984 64.120 63.100 0.060 0.000 0.822 29 P CB 0.231 31.959 31.700 0.047 0.000 0.784 30 C N -1.065 118.290 119.300 0.092 0.000 2.880 30 C HA 0.568 5.030 4.460 0.004 0.000 0.320 30 C C -1.551 173.525 174.990 0.144 0.000 1.176 30 C CA -0.585 58.511 59.018 0.130 0.000 1.390 30 C CB 0.303 28.123 27.740 0.133 0.000 1.846 30 C HN 0.065 nan 8.230 nan 0.000 0.478 31 N N 2.101 120.892 118.700 0.152 0.000 2.260 31 N HA 0.364 5.107 4.740 0.004 0.000 0.293 31 N C -1.615 173.902 175.510 0.011 0.000 1.058 31 N CA -0.521 52.585 53.050 0.093 0.000 0.824 31 N CB 1.757 40.270 38.487 0.044 0.000 1.551 31 N HN 0.769 nan 8.380 nan 0.000 0.475 32 E N 1.488 121.577 120.200 -0.185 0.000 2.104 32 E HA 0.060 4.412 4.350 0.004 0.000 0.278 32 E C 0.869 177.301 176.600 -0.281 0.000 1.127 32 E CA -0.359 55.679 56.400 -0.602 0.000 0.897 32 E CB 0.451 29.719 29.700 -0.721 0.000 1.043 32 E HN 0.585 nan 8.360 nan 0.000 0.410 33 V N 1.217 121.004 119.914 -0.211 0.000 2.725 33 V HA 0.075 4.197 4.120 0.004 0.000 0.247 33 V C 0.852 176.888 176.094 -0.096 0.000 1.058 33 V CA 1.152 63.389 62.300 -0.105 0.000 1.080 33 V CB -0.144 31.648 31.823 -0.052 0.000 0.713 33 V HN 0.639 nan 8.190 nan 0.000 0.465 34 T N -3.605 110.875 114.554 -0.124 0.000 2.864 34 T HA 0.630 4.982 4.350 0.004 0.000 0.299 34 T C -3.383 171.238 174.700 -0.132 0.000 1.166 34 T CA -2.114 59.933 62.100 -0.088 0.000 1.007 34 T CB 1.636 70.490 68.868 -0.024 0.000 1.219 34 T HN 0.076 nan 8.240 nan 0.000 0.506 35 P HA 0.237 nan 4.420 nan 0.000 0.263 35 P C 0.184 177.427 177.300 -0.095 0.000 1.195 35 P CA 0.221 63.264 63.100 -0.095 0.000 0.762 35 P CB 0.052 31.724 31.700 -0.046 0.000 0.799 36 R N 0.725 121.157 120.500 -0.114 0.000 3.994 36 R HA -0.187 4.155 4.340 0.004 0.000 0.403 36 R C -0.206 176.096 176.300 0.003 0.000 1.126 36 R CA 0.677 56.780 56.100 0.004 0.000 1.143 36 R CB -2.295 28.021 30.300 0.027 0.000 1.695 36 R HN 0.486 nan 8.270 nan 0.000 0.555 37 I N 1.127 121.605 120.570 -0.154 0.000 2.382 37 I HA 0.328 4.500 4.170 0.004 0.000 0.286 37 I C -0.288 175.732 176.117 -0.162 0.000 1.002 37 I CA -0.810 60.437 61.300 -0.088 0.000 1.135 37 I CB 0.946 38.870 38.000 -0.127 0.000 1.288 37 I HN -0.134 nan 8.210 nan 0.000 0.448 38 Y N 5.054 125.344 120.300 -0.018 0.000 2.409 38 Y HA 0.623 5.175 4.550 0.003 0.000 0.339 38 Y C -0.031 175.883 175.900 0.023 0.000 1.033 38 Y CA -0.968 57.137 58.100 0.010 0.000 1.094 38 Y CB 1.939 40.412 38.460 0.022 0.000 1.210 38 Y HN 0.136 nan 8.280 nan 0.000 0.456 39 V N 2.166 122.183 119.914 0.173 0.000 2.540 39 V HA 0.929 5.051 4.120 0.004 0.000 0.302 39 V C 0.026 176.211 176.094 0.152 0.000 1.035 39 V CA -0.490 61.891 62.300 0.134 0.000 0.873 39 V CB 1.432 33.299 31.823 0.075 0.000 0.992 39 V HN 0.960 nan 8.190 nan 0.000 0.428 40 G N 3.326 112.224 108.800 0.163 0.000 2.645 40 G HA2 0.566 4.528 3.960 0.004 0.000 0.292 40 G HA3 0.566 4.528 3.960 0.004 0.000 0.292 40 G C -1.315 173.677 174.900 0.154 0.000 1.415 40 G CA -0.771 44.417 45.100 0.145 0.000 0.785 40 G HN 0.758 nan 8.290 nan 0.000 0.483 41 N N -1.173 117.591 118.700 0.107 0.000 2.491 41 N HA 0.578 5.321 4.740 0.004 0.000 0.279 41 N C 1.390 176.926 175.510 0.044 0.000 1.236 41 N CA 0.166 53.274 53.050 0.097 0.000 0.982 41 N CB 1.111 39.640 38.487 0.070 0.000 1.194 41 N HN 0.697 nan 8.380 nan 0.000 0.582 42 A N -0.146 122.701 122.820 0.046 0.000 1.933 42 A HA -0.166 4.156 4.320 0.004 0.000 0.218 42 A C 2.132 179.680 177.584 -0.060 0.000 1.175 42 A CA 2.279 54.307 52.037 -0.016 0.000 0.628 42 A CB -1.515 17.499 19.000 0.023 0.000 0.814 42 A HN 0.859 nan 8.150 nan 0.000 0.444 43 S N -0.447 115.244 115.700 -0.016 0.000 2.382 43 S HA -0.120 4.353 4.470 0.004 0.000 0.228 43 S C 1.754 176.351 174.600 -0.006 0.000 1.027 43 S CA 1.509 59.706 58.200 -0.004 0.000 0.991 43 S CB -0.828 62.379 63.200 0.011 0.000 0.823 43 S HN 0.248 nan 8.310 nan 0.000 0.469 44 V N 2.525 122.429 119.914 -0.017 0.000 2.323 44 V HA -0.017 4.105 4.120 0.004 0.000 0.244 44 V C 3.193 179.273 176.094 -0.024 0.000 1.041 44 V CA 1.523 63.818 62.300 -0.009 0.000 1.025 44 V CB -1.506 30.318 31.823 0.002 0.000 0.656 44 V HN 0.663 nan 8.190 nan 0.000 0.451 45 A N -0.796 121.937 122.820 -0.144 0.000 1.978 45 A HA -0.290 4.033 4.320 0.004 0.000 0.220 45 A C 2.058 179.690 177.584 0.079 0.000 1.170 45 A CA 1.869 53.795 52.037 -0.186 0.000 0.636 45 A CB -0.457 17.994 19.000 -0.915 0.000 0.810 45 A HN 0.652 nan 8.150 nan 0.000 0.448 46 Q N -0.951 118.860 119.800 0.018 0.000 2.365 46 Q HA 0.024 4.366 4.340 0.004 0.000 0.203 46 Q C -0.497 175.652 176.000 0.248 0.000 0.929 46 Q CA 0.112 55.989 55.803 0.122 0.000 0.948 46 Q CB 0.310 29.036 28.738 -0.020 0.000 1.043 46 Q HN 0.488 nan 8.270 nan 0.000 0.505 47 D N 0.194 120.695 120.400 0.168 0.000 2.458 47 D HA 0.172 4.815 4.640 0.004 0.000 0.258 47 D C 0.523 176.884 176.300 0.103 0.000 1.134 47 D CA -0.237 53.827 54.000 0.106 0.000 0.915 47 D CB 0.250 41.084 40.800 0.058 0.000 1.028 47 D HN 0.062 nan 8.370 nan 0.000 0.508 48 I N 2.948 123.570 120.570 0.087 0.000 2.226 48 I HA -0.134 4.038 4.170 0.004 0.000 0.245 48 I C -0.736 175.400 176.117 0.031 0.000 1.100 48 I CA 0.736 62.081 61.300 0.075 0.000 1.374 48 I CB -0.827 37.161 38.000 -0.019 0.000 1.057 48 I HN 0.297 nan 8.210 nan 0.000 0.413 49 P HA -0.243 nan 4.420 nan 0.000 0.216 49 P C 1.535 178.837 177.300 0.004 0.000 1.153 49 P CA 1.610 64.710 63.100 -0.000 0.000 0.858 49 P CB -0.025 31.672 31.700 -0.005 0.000 0.789 50 K N -0.209 120.197 120.400 0.011 0.000 2.057 50 K HA -0.120 4.202 4.320 0.004 0.000 0.207 50 K C 2.014 178.606 176.600 -0.013 0.000 1.049 50 K CA 1.165 57.453 56.287 0.003 0.000 0.931 50 K CB -0.672 31.834 32.500 0.010 0.000 0.714 50 K HN 0.038 nan 8.250 nan 0.000 0.440 51 L N 0.815 122.039 121.223 0.002 0.000 2.012 51 L HA -0.247 4.096 4.340 0.004 0.000 0.210 51 L C 2.662 179.506 176.870 -0.042 0.000 1.073 51 L CA 1.572 56.397 54.840 -0.025 0.000 0.748 51 L CB -0.485 41.593 42.059 0.033 0.000 0.891 51 L HN 0.336 nan 8.230 nan 0.000 0.431 52 Q N -0.384 119.407 119.800 -0.015 0.000 2.124 52 Q HA -0.178 4.164 4.340 0.004 0.000 0.202 52 Q C 2.230 178.215 176.000 -0.026 0.000 0.977 52 Q CA 1.042 56.833 55.803 -0.019 0.000 0.850 52 Q CB 0.005 28.738 28.738 -0.009 0.000 0.901 52 Q HN 0.284 nan 8.270 nan 0.000 0.429 53 K N 0.824 121.210 120.400 -0.023 0.000 2.097 53 K HA -0.087 4.236 4.320 0.004 0.000 0.206 53 K C 1.934 178.515 176.600 -0.030 0.000 1.049 53 K CA 0.988 57.263 56.287 -0.019 0.000 0.933 53 K CB -0.336 32.158 32.500 -0.010 0.000 0.717 53 K HN 0.262 nan 8.250 nan 0.000 0.442 54 L N -0.213 120.973 121.223 -0.063 0.000 2.376 54 L HA -0.014 4.328 4.340 0.004 0.000 0.219 54 L C 1.123 177.919 176.870 -0.124 0.000 1.133 54 L CA 0.743 55.515 54.840 -0.113 0.000 0.816 54 L CB -0.475 41.447 42.059 -0.228 0.000 0.933 54 L HN 0.426 nan 8.230 nan 0.000 0.449 55 G N 0.357 109.105 108.800 -0.087 0.000 2.147 55 G HA2 -0.242 3.720 3.960 0.004 0.000 0.244 55 G HA3 -0.242 3.720 3.960 0.004 0.000 0.244 55 G C 0.249 175.099 174.900 -0.084 0.000 1.005 55 G CA -0.391 44.673 45.100 -0.059 0.000 0.713 55 G HN 0.139 nan 8.290 nan 0.000 0.515 56 I N 1.888 122.373 120.570 -0.142 0.000 2.598 56 I HA 0.171 4.343 4.170 0.004 0.000 0.284 56 I C 1.820 177.903 176.117 -0.057 0.000 1.140 56 I CA 1.452 62.674 61.300 -0.129 0.000 1.420 56 I CB 0.471 38.373 38.000 -0.164 0.000 1.387 56 I HN 0.363 nan 8.210 nan 0.000 0.553 57 T N 1.935 116.488 114.554 -0.002 0.000 2.971 57 T HA 0.188 4.540 4.350 0.004 0.000 0.252 57 T C 0.351 174.952 174.700 -0.165 0.000 1.022 57 T CA 0.126 62.212 62.100 -0.024 0.000 0.980 57 T CB 0.072 68.991 68.868 0.085 0.000 1.044 57 T HN 0.572 nan 8.240 nan 0.000 0.501 58 H N -0.215 118.812 119.070 -0.072 0.000 2.856 58 H HA 0.706 5.264 4.556 0.004 0.000 0.355 58 H C -1.531 173.832 175.328 0.060 0.000 1.079 58 H CA -0.624 55.407 56.048 -0.027 0.000 1.240 58 H CB 2.236 31.852 29.762 -0.244 0.000 1.701 58 H HN 0.031 nan 8.280 nan 0.000 0.527 59 V N 4.225 124.265 119.914 0.210 0.000 2.444 59 V HA 0.229 4.351 4.120 0.004 0.000 0.294 59 V C -0.460 175.670 176.094 0.060 0.000 1.022 59 V CA -0.651 61.722 62.300 0.121 0.000 0.850 59 V CB 1.821 33.591 31.823 -0.088 0.000 0.992 59 V HN 0.599 nan 8.190 nan 0.000 0.426 60 L N 5.113 126.379 121.223 0.072 0.000 2.283 60 L HA 0.533 4.875 4.340 0.004 0.000 0.281 60 L C 0.076 176.769 176.870 -0.295 0.000 1.033 60 L CA -0.362 54.339 54.840 -0.232 0.000 0.848 60 L CB 0.836 42.864 42.059 -0.051 0.000 1.226 60 L HN 0.658 nan 8.230 nan 0.000 0.429 61 N N 4.022 122.458 118.700 -0.440 0.000 2.439 61 N HA 0.189 4.931 4.740 0.004 0.000 0.243 61 N C 0.420 175.673 175.510 -0.429 0.000 1.088 61 N CA 0.010 52.747 53.050 -0.521 0.000 0.940 61 N CB 1.648 40.125 38.487 -0.018 0.000 1.180 61 N HN 0.640 nan 8.380 nan 0.000 0.505 62 A N 2.669 125.219 122.820 -0.449 0.000 2.302 62 A HA 0.420 4.742 4.320 0.004 0.000 0.219 62 A C 0.922 178.345 177.584 -0.268 0.000 1.243 62 A CA 0.290 52.138 52.037 -0.315 0.000 0.856 62 A CB -0.111 18.742 19.000 -0.245 0.000 0.893 62 A HN 0.634 nan 8.150 nan 0.000 0.491 63 A N -0.200 122.479 122.820 -0.234 0.000 2.663 63 A HA 0.388 4.710 4.320 0.004 0.000 0.273 63 A C 0.025 177.634 177.584 0.041 0.000 0.932 63 A CA -0.270 51.701 52.037 -0.111 0.000 1.055 63 A CB -0.167 18.754 19.000 -0.132 0.000 1.206 63 A HN 0.434 nan 8.150 nan 0.000 0.485 64 E N 0.600 120.792 120.200 -0.013 0.000 2.376 64 E HA 0.458 4.811 4.350 0.004 0.000 0.266 64 E C 0.511 177.089 176.600 -0.036 0.000 1.009 64 E CA 0.889 57.303 56.400 0.024 0.000 0.902 64 E CB 0.613 30.332 29.700 0.032 0.000 0.972 64 E HN 0.686 nan 8.360 nan 0.000 0.439 65 G N 3.201 111.969 108.800 -0.053 0.000 2.327 65 G HA2 0.023 3.986 3.960 0.004 0.000 0.291 65 G HA3 0.023 3.986 3.960 0.004 0.000 0.291 65 G C -0.290 174.549 174.900 -0.101 0.000 1.290 65 G CA -0.721 44.243 45.100 -0.227 0.000 0.857 65 G HN 0.512 nan 8.290 nan 0.000 0.520 66 R N -0.502 119.915 120.500 -0.139 0.000 2.404 66 R HA 0.315 4.658 4.340 0.004 0.000 0.237 66 R C 1.549 177.869 176.300 0.033 0.000 0.907 66 R CA 0.608 56.685 56.100 -0.038 0.000 1.063 66 R CB 0.771 31.045 30.300 -0.044 0.000 1.134 66 R HN 0.626 nan 8.270 nan 0.000 0.529 67 S N 0.048 115.798 115.700 0.083 0.000 2.655 67 S HA 0.031 4.503 4.470 0.004 0.000 0.265 67 S C 1.129 175.833 174.600 0.174 0.000 1.240 67 S CA -0.745 57.564 58.200 0.182 0.000 0.986 67 S CB 0.527 63.862 63.200 0.224 0.000 0.985 67 S HN 0.270 nan 8.310 nan 0.000 0.562 68 F N -0.183 119.806 119.950 0.065 0.000 2.333 68 F HA 0.240 4.768 4.527 0.003 0.000 0.300 68 F C 1.541 177.339 175.800 -0.003 0.000 1.083 68 F CA 0.567 58.582 58.000 0.025 0.000 1.395 68 F CB -0.470 38.535 39.000 0.008 0.000 1.056 68 F HN 0.318 nan 8.300 nan 0.000 0.529 69 M N 0.864 119.977 119.600 -0.813 0.000 2.626 69 M HA 0.214 4.696 4.480 0.004 0.000 0.262 69 M C -0.974 174.913 176.300 -0.689 0.000 1.256 69 M CA 0.293 55.153 55.300 -0.734 0.000 0.981 69 M CB -1.318 30.748 32.600 -0.889 0.000 1.492 69 M HN 0.274 nan 8.290 nan 0.000 0.474 70 H N -2.077 116.884 119.070 -0.181 0.000 2.908 70 H HA 0.626 5.184 4.556 0.004 0.000 0.350 70 H C -0.795 174.498 175.328 -0.058 0.000 1.217 70 H CA -0.722 55.256 56.048 -0.117 0.000 1.168 70 H CB 1.927 31.620 29.762 -0.116 0.000 1.891 70 H HN -0.164 nan 8.280 nan 0.000 0.566 71 V N 1.182 121.162 119.914 0.110 0.000 2.407 71 V HA 0.166 4.288 4.120 0.004 0.000 0.291 71 V C -0.047 176.059 176.094 0.021 0.000 1.018 71 V CA -0.814 61.526 62.300 0.066 0.000 0.842 71 V CB 1.342 33.265 31.823 0.166 0.000 0.996 71 V HN 0.766 nan 8.190 nan 0.000 0.426 72 N N 3.826 122.494 118.700 -0.053 0.000 3.245 72 N HA 0.150 4.892 4.740 0.004 0.000 0.296 72 N C 0.076 175.458 175.510 -0.213 0.000 1.254 72 N CA -0.143 52.850 53.050 -0.094 0.000 1.190 72 N CB 0.315 38.756 38.487 -0.076 0.000 1.460 72 N HN 0.885 nan 8.380 nan 0.000 0.538 73 T N -0.923 113.505 114.554 -0.211 0.000 2.910 73 T HA 0.610 4.962 4.350 0.004 0.000 0.287 73 T C -0.423 174.065 174.700 -0.352 0.000 1.050 73 T CA -0.829 61.029 62.100 -0.404 0.000 1.011 73 T CB 1.915 70.519 68.868 -0.440 0.000 1.195 73 T HN 0.483 nan 8.240 nan 0.000 0.540 74 N N -1.347 117.025 118.700 -0.546 0.000 3.339 74 N HA 0.496 5.238 4.740 0.004 0.000 0.275 74 N C 0.884 176.022 175.510 -0.620 0.000 1.514 74 N CA -0.413 52.214 53.050 -0.706 0.000 0.879 74 N CB 0.474 38.812 38.487 -0.248 0.000 1.557 74 N HN 0.770 nan 8.380 nan 0.000 0.524 75 A N 0.130 122.756 122.820 -0.323 0.000 1.908 75 A HA -0.252 4.071 4.320 0.004 0.000 0.218 75 A C 1.735 179.339 177.584 0.033 0.000 1.181 75 A CA 1.981 54.022 52.037 0.006 0.000 0.627 75 A CB -1.163 17.903 19.000 0.110 0.000 0.818 75 A HN 0.790 nan 8.150 nan 0.000 0.445 76 N N -1.149 117.540 118.700 -0.018 0.000 2.149 76 N HA -0.201 4.542 4.740 0.004 0.000 0.188 76 N C 1.646 177.129 175.510 -0.047 0.000 1.019 76 N CA 1.721 54.760 53.050 -0.018 0.000 0.857 76 N CB -0.309 38.166 38.487 -0.021 0.000 0.997 76 N HN 0.457 nan 8.380 nan 0.000 0.426 77 F N 0.788 120.583 119.950 -0.259 0.000 2.161 77 F HA -0.178 4.352 4.527 0.004 0.000 0.300 77 F C 1.042 176.572 175.800 -0.451 0.000 1.089 77 F CA 1.365 59.115 58.000 -0.416 0.000 1.282 77 F CB -0.267 38.358 39.000 -0.625 0.000 1.010 77 F HN 0.071 nan 8.300 nan 0.000 0.485 78 Y N 0.174 120.468 120.300 -0.010 0.000 2.524 78 Y HA 0.211 4.763 4.550 0.003 0.000 0.266 78 Y C 0.686 176.552 175.900 -0.056 0.000 1.180 78 Y CA -0.589 57.487 58.100 -0.039 0.000 1.244 78 Y CB -0.721 37.796 38.460 0.095 0.000 1.125 78 Y HN -0.217 nan 8.280 nan 0.000 0.524 79 K N 1.687 122.096 120.400 0.016 0.000 2.473 79 K HA -0.110 4.212 4.320 0.004 0.000 0.277 79 K C 0.052 176.646 176.600 -0.010 0.000 1.052 79 K CA 0.945 57.235 56.287 0.004 0.000 1.114 79 K CB -0.110 32.373 32.500 -0.028 0.000 0.869 79 K HN 0.251 nan 8.250 nan 0.000 0.481 80 D N 1.719 122.124 120.400 0.008 0.000 3.012 80 D HA -0.183 4.460 4.640 0.004 0.000 0.222 80 D C 0.231 176.527 176.300 -0.005 0.000 1.167 80 D CA 1.656 55.654 54.000 -0.003 0.000 0.854 80 D CB -1.506 39.284 40.800 -0.016 0.000 1.107 80 D HN 0.593 nan 8.370 nan 0.000 0.421 81 S N -1.752 113.956 115.700 0.013 0.000 2.535 81 S HA 0.391 4.864 4.470 0.004 0.000 0.214 81 S C 1.764 176.370 174.600 0.011 0.000 0.980 81 S CA 0.839 59.048 58.200 0.016 0.000 0.907 81 S CB 1.016 64.250 63.200 0.057 0.000 0.790 81 S HN 0.965 nan 8.310 nan 0.000 0.510 82 G N 1.208 110.010 108.800 0.004 0.000 2.148 82 G HA2 -0.231 3.731 3.960 0.004 0.000 0.254 82 G HA3 -0.231 3.731 3.960 0.004 0.000 0.254 82 G C -0.084 174.784 174.900 -0.053 0.000 0.981 82 G CA 0.338 45.426 45.100 -0.020 0.000 0.670 82 G HN 0.604 nan 8.290 nan 0.000 0.528 83 I N 1.515 122.066 120.570 -0.032 0.000 2.336 83 I HA 0.375 4.547 4.170 0.004 0.000 0.292 83 I C 0.398 176.463 176.117 -0.087 0.000 0.991 83 I CA -0.573 60.666 61.300 -0.101 0.000 1.227 83 I CB 1.770 39.696 38.000 -0.123 0.000 1.366 83 I HN -0.014 nan 8.210 nan 0.000 0.466 84 T N 5.407 119.844 114.554 -0.195 0.000 2.837 84 T HA 0.314 4.667 4.350 0.004 0.000 0.285 84 T C -0.935 173.873 174.700 0.180 0.000 0.984 84 T CA -0.184 61.882 62.100 -0.057 0.000 1.049 84 T CB 0.704 69.403 68.868 -0.280 0.000 0.947 84 T HN 0.315 nan 8.240 nan 0.000 0.472 85 Y N 3.269 123.643 120.300 0.123 0.000 2.393 85 Y HA 0.680 5.232 4.550 0.003 0.000 0.341 85 Y C -1.357 174.480 175.900 -0.105 0.000 0.988 85 Y CA -1.441 56.692 58.100 0.055 0.000 1.078 85 Y CB 1.117 39.651 38.460 0.124 0.000 1.203 85 Y HN 0.516 nan 8.280 nan 0.000 0.453 86 L N 5.140 125.656 121.223 -1.178 0.000 2.408 86 L HA 0.902 5.244 4.340 0.004 0.000 0.268 86 L C -0.747 175.377 176.870 -1.243 0.000 0.986 86 L CA -0.296 53.862 54.840 -1.138 0.000 0.820 86 L CB 2.214 43.343 42.059 -1.550 0.000 1.303 86 L HN 0.772 nan 8.230 nan 0.000 0.411 87 G N 4.679 113.083 108.800 -0.659 0.000 2.448 87 G HA2 0.716 4.678 3.960 0.004 0.000 0.324 87 G HA3 0.716 4.678 3.960 0.004 0.000 0.324 87 G C -1.405 173.352 174.900 -0.238 0.000 1.203 87 G CA -0.479 44.407 45.100 -0.357 0.000 0.954 87 G HN 0.573 nan 8.290 nan 0.000 0.480 88 I N 0.970 121.380 120.570 -0.267 0.000 2.447 88 I HA 0.261 4.433 4.170 0.004 0.000 0.287 88 I C -0.230 175.706 176.117 -0.301 0.000 1.023 88 I CA -0.756 60.326 61.300 -0.362 0.000 1.083 88 I CB 2.502 40.174 38.000 -0.547 0.000 1.245 88 I HN 0.283 nan 8.210 nan 0.000 0.434 89 K N 6.054 126.316 120.400 -0.230 0.000 2.127 89 K HA 0.534 4.856 4.320 0.004 0.000 0.261 89 K C -0.268 176.149 176.600 -0.305 0.000 1.129 89 K CA -0.162 56.017 56.287 -0.180 0.000 0.993 89 K CB 0.605 33.047 32.500 -0.096 0.000 1.410 89 K HN 0.615 nan 8.250 nan 0.000 0.380 90 A N 3.199 125.747 122.820 -0.453 0.000 2.340 90 A HA 0.468 4.791 4.320 0.004 0.000 0.331 90 A C -0.574 176.596 177.584 -0.689 0.000 1.140 90 A CA -0.982 50.419 52.037 -1.059 0.000 0.801 90 A CB 0.790 19.337 19.000 -0.755 0.000 1.234 90 A HN 0.517 nan 8.150 nan 0.000 0.469 91 N N 1.068 119.187 118.700 -0.968 0.000 2.405 91 N HA 0.263 5.005 4.740 0.004 0.000 0.299 91 N C -1.357 174.076 175.510 -0.128 0.000 1.075 91 N CA -0.377 52.477 53.050 -0.326 0.000 0.884 91 N CB 1.876 40.299 38.487 -0.108 0.000 1.194 91 N HN 0.701 nan 8.380 nan 0.000 0.491 92 D N 0.660 120.995 120.400 -0.109 0.000 2.608 92 D HA 0.097 4.739 4.640 0.004 0.000 0.224 92 D C -0.710 175.489 176.300 -0.168 0.000 1.123 92 D CA 0.220 54.191 54.000 -0.048 0.000 1.030 92 D CB -0.057 40.711 40.800 -0.054 0.000 1.093 92 D HN 0.294 nan 8.370 nan 0.000 0.497 93 T N 0.356 114.806 114.554 -0.172 0.000 2.896 93 T HA 0.166 4.519 4.350 0.004 0.000 0.297 93 T C 0.951 175.493 174.700 -0.263 0.000 1.108 93 T CA -0.579 61.415 62.100 -0.176 0.000 1.004 93 T CB 1.500 70.353 68.868 -0.024 0.000 1.159 93 T HN 0.325 nan 8.240 nan 0.000 0.499 94 Q N 1.170 120.839 119.800 -0.219 0.000 2.364 94 Q HA -0.051 4.292 4.340 0.004 0.000 0.207 94 Q C 0.829 176.818 176.000 -0.019 0.000 0.970 94 Q CA 1.563 57.267 55.803 -0.165 0.000 0.888 94 Q CB -0.159 28.510 28.738 -0.114 0.000 0.951 94 Q HN 0.680 nan 8.270 nan 0.000 0.469 95 E N 0.401 120.616 120.200 0.026 0.000 2.435 95 E HA 0.045 4.397 4.350 0.004 0.000 0.195 95 E C -0.474 176.202 176.600 0.126 0.000 1.029 95 E CA 0.100 56.539 56.400 0.065 0.000 0.865 95 E CB 0.048 29.785 29.700 0.061 0.000 0.833 95 E HN 0.341 nan 8.360 nan 0.000 0.510 96 F N 1.833 121.841 119.950 0.097 0.000 2.420 96 F HA 0.249 4.778 4.527 0.003 0.000 0.352 96 F C 0.281 176.217 175.800 0.228 0.000 1.108 96 F CA -1.103 57.003 58.000 0.176 0.000 1.162 96 F CB 0.599 39.748 39.000 0.249 0.000 1.118 96 F HN -0.238 nan 8.300 nan 0.000 0.510 97 N N 6.341 124.593 118.700 -0.747 0.000 2.968 97 N HA 0.034 4.776 4.740 0.004 0.000 0.271 97 N C 0.814 176.023 175.510 -0.501 0.000 1.174 97 N CA -0.058 52.716 53.050 -0.461 0.000 1.096 97 N CB -0.008 38.257 38.487 -0.370 0.000 1.403 97 N HN 0.791 nan 8.380 nan 0.000 0.522 98 L N 2.200 123.322 121.223 -0.168 0.000 2.191 98 L HA -0.090 4.252 4.340 0.004 0.000 0.212 98 L C 2.177 178.755 176.870 -0.487 0.000 1.103 98 L CA 1.552 56.359 54.840 -0.055 0.000 0.769 98 L CB -0.820 41.080 42.059 -0.266 0.000 0.908 98 L HN 0.578 nan 8.230 nan 0.000 0.438 99 S N -0.598 114.562 115.700 -0.900 0.000 2.400 99 S HA -0.203 4.269 4.470 0.004 0.000 0.232 99 S C 2.148 176.243 174.600 -0.841 0.000 1.025 99 S CA 0.915 58.138 58.200 -1.629 0.000 0.993 99 S CB -0.902 61.763 63.200 -0.891 0.000 0.808 99 S HN 0.494 nan 8.310 nan 0.000 0.478 100 A N 0.136 122.659 122.820 -0.495 0.000 2.076 100 A HA 0.022 4.344 4.320 0.004 0.000 0.220 100 A C 1.624 178.937 177.584 -0.452 0.000 1.160 100 A CA 1.211 52.989 52.037 -0.431 0.000 0.653 100 A CB -0.843 17.861 19.000 -0.492 0.000 0.801 100 A HN 0.743 nan 8.150 nan 0.000 0.455 101 Y N -2.648 117.536 120.300 -0.194 0.000 2.458 101 Y HA 0.199 4.751 4.550 0.003 0.000 0.256 101 Y C 1.461 177.433 175.900 0.120 0.000 1.159 101 Y CA -0.655 57.428 58.100 -0.029 0.000 1.261 101 Y CB 0.103 38.569 38.460 0.010 0.000 1.119 101 Y HN 0.252 nan 8.280 nan 0.000 0.524 102 F N 0.789 120.792 119.950 0.088 0.000 2.095 102 F HA -0.203 4.326 4.527 0.003 0.000 0.298 102 F C 2.303 178.143 175.800 0.067 0.000 1.104 102 F CA 1.373 59.411 58.000 0.062 0.000 1.232 102 F CB -0.882 38.134 39.000 0.027 0.000 0.987 102 F HN 0.119 nan 8.300 nan 0.000 0.475 103 E N 0.121 120.465 120.200 0.240 0.000 2.047 103 E HA -0.198 4.154 4.350 0.004 0.000 0.191 103 E C 2.335 179.021 176.600 0.143 0.000 0.987 103 E CA 1.049 57.538 56.400 0.149 0.000 0.799 103 E CB -0.097 29.653 29.700 0.084 0.000 0.752 103 E HN 0.021 nan 8.360 nan 0.000 0.449 104 R N 0.320 120.901 120.500 0.135 0.000 2.083 104 R HA -0.074 4.268 4.340 0.004 0.000 0.237 104 R C 2.012 178.415 176.300 0.173 0.000 1.137 104 R CA 1.873 58.056 56.100 0.139 0.000 0.951 104 R CB -0.865 29.519 30.300 0.141 0.000 0.851 104 R HN 0.212 nan 8.270 nan 0.000 0.434 105 A N 0.096 123.033 122.820 0.196 0.000 1.902 105 A HA -0.009 4.313 4.320 0.004 0.000 0.217 105 A C 2.389 180.091 177.584 0.197 0.000 1.181 105 A CA 1.745 53.890 52.037 0.180 0.000 0.623 105 A CB -1.106 17.993 19.000 0.166 0.000 0.818 105 A HN 0.496 nan 8.150 nan 0.000 0.443 106 A N -0.004 122.947 122.820 0.219 0.000 1.933 106 A HA -0.196 4.126 4.320 0.004 0.000 0.218 106 A C 1.761 179.482 177.584 0.227 0.000 1.175 106 A CA 1.967 54.185 52.037 0.302 0.000 0.628 106 A CB -0.598 18.561 19.000 0.266 0.000 0.814 106 A HN 0.458 nan 8.150 nan 0.000 0.444 107 D N -1.227 119.278 120.400 0.175 0.000 2.117 107 D HA -0.119 4.524 4.640 0.004 0.000 0.197 107 D C 1.577 177.952 176.300 0.125 0.000 0.987 107 D CA 1.090 55.171 54.000 0.135 0.000 0.829 107 D CB -0.409 40.468 40.800 0.127 0.000 0.961 107 D HN 0.447 nan 8.370 nan 0.000 0.460 108 F N 1.196 121.146 119.950 0.001 0.000 2.146 108 F HA -0.079 4.451 4.527 0.004 0.000 0.298 108 F C 2.165 177.890 175.800 -0.124 0.000 1.096 108 F CA 0.925 58.901 58.000 -0.040 0.000 1.275 108 F CB -0.267 38.714 39.000 -0.032 0.000 1.008 108 F HN -0.125 nan 8.300 nan 0.000 0.480 109 I N -0.012 120.489 120.570 -0.114 0.000 2.226 109 I HA -0.315 3.857 4.170 0.004 0.000 0.245 109 I C 2.072 177.975 176.117 -0.356 0.000 1.100 109 I CA 1.528 62.610 61.300 -0.364 0.000 1.374 109 I CB -0.600 37.038 38.000 -0.604 0.000 1.057 109 I HN 0.069 nan 8.210 nan 0.000 0.413 110 D N 0.518 120.831 120.400 -0.146 0.000 2.117 110 D HA -0.195 4.447 4.640 0.004 0.000 0.197 110 D C 2.274 178.475 176.300 -0.165 0.000 0.987 110 D CA 1.253 55.217 54.000 -0.061 0.000 0.829 110 D CB -0.204 40.631 40.800 0.058 0.000 0.961 110 D HN 0.452 nan 8.370 nan 0.000 0.460 111 Q N 0.315 119.974 119.800 -0.234 0.000 2.050 111 Q HA -0.097 4.245 4.340 0.004 0.000 0.202 111 Q C 2.266 177.954 176.000 -0.519 0.000 0.980 111 Q CA 1.463 57.091 55.803 -0.291 0.000 0.840 111 Q CB -0.130 28.454 28.738 -0.258 0.000 0.898 111 Q HN 0.211 nan 8.270 nan 0.000 0.424 112 A N 0.982 123.264 122.820 -0.897 0.000 1.883 112 A HA -0.184 4.138 4.320 0.004 0.000 0.217 112 A C 2.063 179.341 177.584 -0.509 0.000 1.186 112 A CA 1.331 52.658 52.037 -1.184 0.000 0.624 112 A CB -0.787 17.590 19.000 -1.037 0.000 0.822 112 A HN 0.311 nan 8.150 nan 0.000 0.444 113 L N -0.926 120.094 121.223 -0.338 0.000 2.201 113 L HA -0.124 4.218 4.340 0.004 0.000 0.212 113 L C 2.939 179.737 176.870 -0.120 0.000 1.105 113 L CA 0.758 55.491 54.840 -0.178 0.000 0.775 113 L CB -0.467 41.519 42.059 -0.122 0.000 0.913 113 L HN 0.442 nan 8.230 nan 0.000 0.440 114 A N -0.637 122.104 122.820 -0.132 0.000 2.015 114 A HA -0.163 4.159 4.320 0.004 0.000 0.219 114 A C 1.439 178.988 177.584 -0.058 0.000 1.163 114 A CA 0.376 52.367 52.037 -0.076 0.000 0.646 114 A CB -0.367 18.593 19.000 -0.066 0.000 0.806 114 A HN 0.440 nan 8.150 nan 0.000 0.448 115 Q N 1.022 120.775 119.800 -0.077 0.000 2.311 115 Q HA 0.145 4.487 4.340 0.004 0.000 0.272 115 Q C -0.731 175.262 176.000 -0.013 0.000 1.012 115 Q CA -0.174 55.618 55.803 -0.019 0.000 0.891 115 Q CB 0.347 29.111 28.738 0.043 0.000 1.201 115 Q HN 0.388 nan 8.270 nan 0.000 0.391 116 K N 3.874 124.273 120.400 -0.000 0.000 2.472 116 K HA -0.078 4.244 4.320 0.004 0.000 0.280 116 K C -0.120 176.486 176.600 0.010 0.000 1.028 116 K CA 0.808 57.096 56.287 0.002 0.000 1.045 116 K CB 0.068 32.571 32.500 0.004 0.000 0.902 116 K HN 0.857 nan 8.250 nan 0.000 0.478 117 N N -0.070 118.635 118.700 0.009 0.000 2.828 117 N HA -0.173 4.569 4.740 0.004 0.000 0.248 117 N C 0.177 175.702 175.510 0.026 0.000 1.044 117 N CA 0.396 53.457 53.050 0.018 0.000 0.851 117 N CB -0.926 37.572 38.487 0.018 0.000 1.136 117 N HN 0.775 nan 8.380 nan 0.000 0.572 118 G N 0.406 109.215 108.800 0.015 0.000 2.380 118 G HA2 0.371 4.333 3.960 0.004 0.000 0.242 118 G HA3 0.371 4.333 3.960 0.004 0.000 0.242 118 G C -0.129 174.782 174.900 0.018 0.000 1.298 118 G CA 0.024 45.136 45.100 0.019 0.000 0.878 118 G HN 0.215 nan 8.290 nan 0.000 0.542 119 R N 0.992 121.525 120.500 0.056 0.000 2.538 119 R HA 0.414 4.757 4.340 0.004 0.000 0.292 119 R C -1.309 175.034 176.300 0.072 0.000 1.008 119 R CA -0.782 55.372 56.100 0.090 0.000 0.896 119 R CB 2.659 33.025 30.300 0.110 0.000 1.187 119 R HN 0.418 nan 8.270 nan 0.000 0.440 120 V N 5.128 125.088 119.914 0.076 0.000 2.435 120 V HA 0.422 4.545 4.120 0.004 0.000 0.290 120 V C -0.952 175.235 176.094 0.154 0.000 1.030 120 V CA -0.883 61.456 62.300 0.065 0.000 0.881 120 V CB 1.515 33.298 31.823 -0.068 0.000 0.983 120 V HN 0.592 nan 8.190 nan 0.000 0.445 121 L N 8.255 129.554 121.223 0.127 0.000 2.255 121 L HA 0.568 4.910 4.340 0.004 0.000 0.289 121 L C -0.520 176.455 176.870 0.175 0.000 1.046 121 L CA 0.278 55.212 54.840 0.157 0.000 0.816 121 L CB 1.341 43.457 42.059 0.094 0.000 1.197 121 L HN 0.490 nan 8.230 nan 0.000 0.427 122 V N 5.918 125.917 119.914 0.141 0.000 2.364 122 V HA 0.435 4.557 4.120 0.004 0.000 0.272 122 V C -0.199 175.961 176.094 0.110 0.000 1.036 122 V CA -0.423 61.924 62.300 0.079 0.000 0.880 122 V CB 0.314 32.152 31.823 0.025 0.000 0.991 122 V HN 1.000 nan 8.190 nan 0.000 0.460 123 H N 2.924 122.009 119.070 0.025 0.000 2.894 123 H HA 0.881 5.440 4.556 0.004 0.000 0.368 123 H C -0.098 175.236 175.328 0.009 0.000 1.181 123 H CA -0.415 55.652 56.048 0.033 0.000 1.146 123 H CB 1.705 31.499 29.762 0.053 0.000 1.839 123 H HN 0.708 nan 8.280 nan 0.000 0.557 124 C N 0.886 120.217 119.300 0.051 0.000 4.108 124 C HA 0.592 5.054 4.460 0.004 0.000 0.310 124 C C 1.682 176.763 174.990 0.152 0.000 4.671 124 C CA -0.418 58.587 59.018 -0.023 0.000 1.621 124 C CB 0.838 28.546 27.740 -0.052 0.000 5.418 124 C HN 0.983 nan 8.230 nan 0.000 0.531 125 R N 0.886 121.411 120.500 0.042 0.000 2.075 125 R HA 0.133 4.475 4.340 0.004 0.000 0.226 125 R C 1.659 177.996 176.300 0.061 0.000 1.114 125 R CA 1.992 58.113 56.100 0.036 0.000 0.972 125 R CB -0.204 30.059 30.300 -0.061 0.000 0.869 125 R HN 0.834 nan 8.270 nan 0.000 0.437 126 E N -1.717 118.525 120.200 0.069 0.000 2.526 126 E HA 0.208 4.560 4.350 0.004 0.000 0.208 126 E C 0.182 176.867 176.600 0.141 0.000 0.997 126 E CA 0.337 56.789 56.400 0.087 0.000 0.961 126 E CB 1.203 30.937 29.700 0.056 0.000 1.030 126 E HN 0.473 nan 8.360 nan 0.000 0.483 127 G N 1.537 110.425 108.800 0.146 0.000 2.249 127 G HA2 -0.339 3.623 3.960 0.004 0.000 0.273 127 G HA3 -0.339 3.623 3.960 0.004 0.000 0.273 127 G C 0.132 175.139 174.900 0.177 0.000 1.036 127 G CA 1.099 46.287 45.100 0.147 0.000 0.824 127 G HN 0.434 nan 8.290 nan 0.000 0.504 128 Y N -0.843 119.480 120.300 0.039 0.000 2.664 128 Y HA 0.458 5.009 4.550 0.003 0.000 0.278 128 Y C 2.298 178.228 175.900 0.050 0.000 1.130 128 Y CA 1.591 59.713 58.100 0.037 0.000 1.260 128 Y CB 0.382 38.855 38.460 0.021 0.000 1.369 128 Y HN 0.347 nan 8.280 nan 0.000 0.499 129 S N -0.912 114.841 115.700 0.088 0.000 3.148 129 S HA 0.205 4.677 4.470 0.004 0.000 0.246 129 S C 1.787 176.514 174.600 0.212 0.000 1.041 129 S CA 0.132 58.398 58.200 0.109 0.000 0.813 129 S CB -0.120 63.182 63.200 0.170 0.000 0.813 129 S HN 0.295 nan 8.310 nan 0.000 0.546 130 R N 1.422 122.032 120.500 0.183 0.000 2.061 130 R HA -0.012 4.331 4.340 0.004 0.000 0.230 130 R C 2.744 179.007 176.300 -0.061 0.000 1.140 130 R CA 1.971 58.096 56.100 0.042 0.000 0.940 130 R CB -0.527 29.763 30.300 -0.017 0.000 0.839 130 R HN 0.597 nan 8.270 nan 0.000 0.429 131 S N 0.683 116.362 115.700 -0.035 0.000 2.368 131 S HA -0.022 4.450 4.470 0.004 0.000 0.225 131 S C -1.010 173.573 174.600 -0.027 0.000 1.030 131 S CA 0.788 58.962 58.200 -0.043 0.000 0.999 131 S CB -1.250 61.939 63.200 -0.019 0.000 0.844 131 S HN 0.125 nan 8.310 nan 0.000 0.459 132 P HA 0.023 nan 4.420 nan 0.000 0.220 132 P C 1.357 178.629 177.300 -0.045 0.000 1.148 132 P CA 1.320 64.404 63.100 -0.027 0.000 0.803 132 P CB -0.495 31.180 31.700 -0.041 0.000 0.782 133 T N -0.019 114.507 114.554 -0.046 0.000 2.746 133 T HA -0.108 4.244 4.350 0.004 0.000 0.267 133 T C 1.735 176.342 174.700 -0.155 0.000 1.039 133 T CA 1.100 63.156 62.100 -0.073 0.000 1.142 133 T CB -0.895 67.921 68.868 -0.087 0.000 0.866 133 T HN 0.085 nan 8.240 nan 0.000 0.444 134 L N 0.692 121.858 121.223 -0.095 0.000 2.046 134 L HA -0.084 4.258 4.340 0.004 0.000 0.208 134 L C 2.678 179.501 176.870 -0.078 0.000 1.077 134 L CA 0.980 55.774 54.840 -0.077 0.000 0.747 134 L CB -0.761 41.296 42.059 -0.002 0.000 0.896 134 L HN 0.165 nan 8.230 nan 0.000 0.432 135 V N 0.126 120.014 119.914 -0.043 0.000 2.358 135 V HA -0.264 3.858 4.120 0.004 0.000 0.246 135 V C 2.334 178.440 176.094 0.020 0.000 1.047 135 V CA 1.643 63.950 62.300 0.011 0.000 1.035 135 V CB -0.307 31.514 31.823 -0.004 0.000 0.658 135 V HN 0.299 nan 8.190 nan 0.000 0.452 136 I N 0.741 121.273 120.570 -0.063 0.000 2.163 136 I HA -0.267 3.906 4.170 0.004 0.000 0.243 136 I C 2.696 178.704 176.117 -0.182 0.000 1.085 136 I CA 1.665 62.907 61.300 -0.098 0.000 1.347 136 I CB -0.627 37.313 38.000 -0.099 0.000 1.044 136 I HN 0.287 nan 8.210 nan 0.000 0.408 137 A N 0.123 122.728 122.820 -0.357 0.000 1.933 137 A HA -0.288 4.034 4.320 0.004 0.000 0.218 137 A C 2.307 179.726 177.584 -0.274 0.000 1.175 137 A CA 1.674 53.392 52.037 -0.533 0.000 0.628 137 A CB -1.082 17.079 19.000 -1.397 0.000 0.814 137 A HN 0.579 nan 8.150 nan 0.000 0.444 138 Y N 0.541 120.701 120.300 -0.232 0.000 2.128 138 Y HA -0.200 4.352 4.550 0.003 0.000 0.284 138 Y C 1.889 177.730 175.900 -0.099 0.000 1.154 138 Y CA 1.982 60.009 58.100 -0.122 0.000 1.149 138 Y CB -0.352 38.059 38.460 -0.080 0.000 0.976 138 Y HN 0.210 nan 8.280 nan 0.000 0.505 139 L N -0.452 120.632 121.223 -0.233 0.000 2.083 139 L HA -0.266 4.076 4.340 0.004 0.000 0.209 139 L C 2.522 179.231 176.870 -0.270 0.000 1.083 139 L CA 1.746 56.425 54.840 -0.268 0.000 0.752 139 L CB -0.467 41.554 42.059 -0.063 0.000 0.899 139 L HN 0.373 nan 8.230 nan 0.000 0.433 140 M N -1.406 118.065 119.600 -0.214 0.000 2.099 140 M HA -0.203 4.279 4.480 0.004 0.000 0.262 140 M C 2.292 178.484 176.300 -0.180 0.000 1.067 140 M CA 1.874 57.074 55.300 -0.167 0.000 1.124 140 M CB -0.211 32.304 32.600 -0.142 0.000 1.353 140 M HN 0.199 nan 8.290 nan 0.000 0.410 141 M N -1.073 118.397 119.600 -0.217 0.000 2.288 141 M HA -0.067 4.416 4.480 0.004 0.000 0.266 141 M C 1.834 178.002 176.300 -0.220 0.000 1.072 141 M CA 1.148 56.345 55.300 -0.171 0.000 1.132 141 M CB 0.100 32.629 32.600 -0.118 0.000 1.386 141 M HN 0.062 nan 8.290 nan 0.000 0.432 142 R N -0.682 119.576 120.500 -0.402 0.000 2.250 142 R HA 0.174 4.516 4.340 0.004 0.000 0.194 142 R C 1.167 177.266 176.300 -0.335 0.000 0.927 142 R CA 0.545 56.401 56.100 -0.405 0.000 1.052 142 R CB 0.124 30.053 30.300 -0.619 0.000 1.055 142 R HN 0.359 nan 8.270 nan 0.000 0.537 143 Q N 0.595 120.178 119.800 -0.362 0.000 2.194 143 Q HA 0.185 4.528 4.340 0.004 0.000 0.214 143 Q C -0.293 175.622 176.000 -0.143 0.000 0.838 143 Q CA -0.308 55.370 55.803 -0.208 0.000 0.972 143 Q CB 0.860 29.490 28.738 -0.180 0.000 1.131 143 Q HN -0.109 nan 8.270 nan 0.000 0.498 144 K N 0.054 120.366 120.400 -0.146 0.000 3.160 144 K HA -0.162 4.160 4.320 0.004 0.000 0.280 144 K C -0.277 176.274 176.600 -0.081 0.000 1.154 144 K CA 0.478 56.705 56.287 -0.099 0.000 0.822 144 K CB -1.869 30.586 32.500 -0.074 0.000 1.239 144 K HN 0.299 nan 8.250 nan 0.000 0.489 145 M N 1.834 121.378 119.600 -0.094 0.000 2.180 145 M HA 0.084 4.567 4.480 0.004 0.000 0.358 145 M C 0.318 176.580 176.300 -0.063 0.000 1.233 145 M CA -0.275 54.982 55.300 -0.072 0.000 1.114 145 M CB 0.604 33.157 32.600 -0.078 0.000 1.594 145 M HN 0.212 nan 8.290 nan 0.000 0.467 146 D N 2.919 123.292 120.400 -0.045 0.000 2.362 146 D HA -0.061 4.582 4.640 0.004 0.000 0.238 146 D C 0.946 177.224 176.300 -0.037 0.000 1.212 146 D CA -0.326 53.652 54.000 -0.036 0.000 0.902 146 D CB 1.038 41.824 40.800 -0.024 0.000 1.180 146 D HN 0.466 nan 8.370 nan 0.000 0.445 147 V N 1.691 121.586 119.914 -0.030 0.000 2.332 147 V HA -0.290 3.832 4.120 0.004 0.000 0.248 147 V C 2.436 178.519 176.094 -0.019 0.000 1.055 147 V CA 1.928 64.212 62.300 -0.028 0.000 1.038 147 V CB -0.508 31.307 31.823 -0.013 0.000 0.651 147 V HN 0.563 nan 8.190 nan 0.000 0.450 148 K N -0.363 120.030 120.400 -0.012 0.000 2.057 148 K HA -0.130 4.192 4.320 0.004 0.000 0.207 148 K C 2.362 178.955 176.600 -0.012 0.000 1.049 148 K CA 1.779 58.062 56.287 -0.007 0.000 0.931 148 K CB -0.333 32.165 32.500 -0.003 0.000 0.714 148 K HN 0.462 nan 8.250 nan 0.000 0.440 149 S N 0.660 116.350 115.700 -0.018 0.000 2.368 149 S HA -0.109 4.363 4.470 0.004 0.000 0.224 149 S C 2.070 176.656 174.600 -0.024 0.000 1.029 149 S CA 1.148 59.336 58.200 -0.020 0.000 0.988 149 S CB -0.142 63.044 63.200 -0.024 0.000 0.838 149 S HN 0.425 nan 8.310 nan 0.000 0.462 150 A N 1.377 124.177 122.820 -0.033 0.000 1.873 150 A HA 0.016 4.338 4.320 0.004 0.000 0.215 150 A C 2.140 179.706 177.584 -0.029 0.000 1.186 150 A CA 1.268 53.282 52.037 -0.038 0.000 0.616 150 A CB -0.793 18.171 19.000 -0.059 0.000 0.823 150 A HN 0.462 nan 8.150 nan 0.000 0.442 151 L N -0.386 120.821 121.223 -0.026 0.000 2.046 151 L HA -0.152 4.190 4.340 0.004 0.000 0.208 151 L C 2.534 179.398 176.870 -0.011 0.000 1.077 151 L CA 2.004 56.833 54.840 -0.019 0.000 0.747 151 L CB -0.195 41.858 42.059 -0.010 0.000 0.896 151 L HN 0.330 nan 8.230 nan 0.000 0.432 152 S N 0.155 115.850 115.700 -0.008 0.000 2.383 152 S HA -0.166 4.307 4.470 0.004 0.000 0.227 152 S C 1.824 176.420 174.600 -0.006 0.000 1.026 152 S CA 1.583 59.781 58.200 -0.004 0.000 0.981 152 S CB -0.495 62.703 63.200 -0.004 0.000 0.818 152 S HN 0.645 nan 8.310 nan 0.000 0.472 153 I N 0.212 120.775 120.570 -0.011 0.000 2.315 153 I HA -0.032 4.140 4.170 0.004 0.000 0.248 153 I C 1.930 178.040 176.117 -0.012 0.000 1.117 153 I CA 1.147 62.440 61.300 -0.012 0.000 1.404 153 I CB -0.828 37.163 38.000 -0.015 0.000 1.071 153 I HN 0.039 nan 8.210 nan 0.000 0.419 154 V N 1.160 121.066 119.914 -0.013 0.000 2.307 154 V HA -0.200 3.923 4.120 0.004 0.000 0.245 154 V C 2.856 178.946 176.094 -0.006 0.000 1.045 154 V CA 2.177 64.469 62.300 -0.013 0.000 1.024 154 V CB -1.034 30.779 31.823 -0.016 0.000 0.651 154 V HN 0.460 nan 8.190 nan 0.000 0.449 155 R N 0.560 121.058 120.500 -0.004 0.000 2.127 155 R HA -0.198 4.144 4.340 0.004 0.000 0.238 155 R C 2.282 178.591 176.300 0.014 0.000 1.134 155 R CA 1.891 57.996 56.100 0.008 0.000 0.975 155 R CB -0.733 29.575 30.300 0.013 0.000 0.865 155 R HN 0.642 nan 8.270 nan 0.000 0.447 156 Q N -0.386 119.418 119.800 0.007 0.000 2.135 156 Q HA -0.133 4.209 4.340 0.004 0.000 0.204 156 Q C 0.621 176.625 176.000 0.007 0.000 0.981 156 Q CA 1.858 57.664 55.803 0.006 0.000 0.856 156 Q CB 0.030 28.768 28.738 -0.001 0.000 0.902 156 Q HN 0.387 nan 8.270 nan 0.000 0.425 157 N N -0.405 118.296 118.700 0.002 0.000 2.254 157 N HA 0.095 4.837 4.740 0.004 0.000 0.190 157 N C -0.422 175.097 175.510 0.016 0.000 1.107 157 N CA 0.224 53.274 53.050 0.000 0.000 0.869 157 N CB 0.828 39.302 38.487 -0.021 0.000 0.983 157 N HN 0.100 nan 8.380 nan 0.000 0.487 158 R N 0.690 121.206 120.500 0.027 0.000 2.561 158 R HA 0.140 4.482 4.340 0.004 0.000 0.266 158 R C -1.523 174.817 176.300 0.066 0.000 1.091 158 R CA -0.469 55.662 56.100 0.051 0.000 0.927 158 R CB 1.206 31.537 30.300 0.053 0.000 1.240 158 R HN -0.193 nan 8.270 nan 0.000 0.449 159 E N 4.152 124.416 120.200 0.105 0.000 2.265 159 E HA 0.225 4.577 4.350 0.004 0.000 0.272 159 E C -0.252 176.459 176.600 0.183 0.000 1.067 159 E CA 0.221 56.714 56.400 0.156 0.000 0.900 159 E CB 0.428 30.248 29.700 0.200 0.000 1.017 159 E HN 0.417 nan 8.360 nan 0.000 0.431 160 I N -1.493 119.082 120.570 0.008 0.000 2.969 160 I HA 0.890 5.062 4.170 0.004 0.000 0.307 160 I C 0.107 175.812 176.117 -0.687 0.000 1.149 160 I CA -1.246 59.828 61.300 -0.376 0.000 1.008 160 I CB 2.707 40.590 38.000 -0.195 0.000 1.232 160 I HN 0.374 nan 8.210 nan 0.000 0.435 161 G N 2.855 110.869 108.800 -1.311 0.000 3.846 161 G HA2 0.471 4.433 3.960 0.004 0.000 0.281 161 G HA3 0.471 4.433 3.960 0.004 0.000 0.281 161 G C -3.080 171.528 174.900 -0.486 0.000 1.384 161 G CA -0.839 43.786 45.100 -0.793 0.000 0.641 161 G HN 0.413 nan 8.290 nan 0.000 0.458 162 P HA 0.021 nan 4.420 nan 0.000 0.264 162 P C 0.415 177.684 177.300 -0.052 0.000 1.183 162 P CA -0.115 62.986 63.100 0.002 0.000 0.763 162 P CB 0.700 32.476 31.700 0.127 0.000 0.807 163 N N 1.599 120.227 118.700 -0.120 0.000 2.381 163 N HA -0.053 4.689 4.740 0.004 0.000 0.241 163 N C 0.421 175.845 175.510 -0.144 0.000 1.279 163 N CA 0.239 53.159 53.050 -0.217 0.000 0.896 163 N CB -0.048 38.207 38.487 -0.386 0.000 1.118 163 N HN 0.229 nan 8.380 nan 0.000 0.438 164 D N 0.357 120.691 120.400 -0.111 0.000 2.228 164 D HA -0.097 4.545 4.640 0.004 0.000 0.203 164 D C 1.774 178.066 176.300 -0.013 0.000 0.988 164 D CA 1.581 55.556 54.000 -0.041 0.000 0.864 164 D CB -0.684 40.097 40.800 -0.031 0.000 0.928 164 D HN 0.808 nan 8.370 nan 0.000 0.469 165 G N -0.014 108.742 108.800 -0.073 0.000 2.404 165 G HA2 -0.223 3.739 3.960 0.004 0.000 0.215 165 G HA3 -0.223 3.739 3.960 0.004 0.000 0.215 165 G C 1.312 176.321 174.900 0.183 0.000 1.174 165 G CA 0.133 45.232 45.100 -0.001 0.000 0.780 165 G HN 0.140 nan 8.290 nan 0.000 0.537 166 F N 1.145 121.138 119.950 0.072 0.000 2.126 166 F HA 0.050 4.580 4.527 0.006 0.000 0.299 166 F C 2.665 178.531 175.800 0.110 0.000 1.096 166 F CA 0.151 58.220 58.000 0.115 0.000 1.255 166 F CB -1.021 38.045 39.000 0.111 0.000 0.997 166 F HN 0.043 nan 8.300 nan 0.000 0.479 167 L N -0.447 120.924 121.223 0.248 0.000 2.046 167 L HA -0.198 4.145 4.340 0.004 0.000 0.208 167 L C 2.707 179.655 176.870 0.131 0.000 1.077 167 L CA 1.233 56.163 54.840 0.149 0.000 0.747 167 L CB -1.132 40.978 42.059 0.085 0.000 0.896 167 L HN 0.114 nan 8.230 nan 0.000 0.432 168 A N -0.280 122.611 122.820 0.119 0.000 1.933 168 A HA -0.251 4.072 4.320 0.004 0.000 0.218 168 A C 2.218 179.874 177.584 0.121 0.000 1.175 168 A CA 1.595 53.690 52.037 0.096 0.000 0.628 168 A CB -0.438 18.605 19.000 0.070 0.000 0.814 168 A HN 0.491 nan 8.150 nan 0.000 0.444 169 Q N -0.489 119.417 119.800 0.176 0.000 2.119 169 Q HA -0.009 4.333 4.340 0.004 0.000 0.201 169 Q C 1.988 178.153 176.000 0.275 0.000 0.972 169 Q CA 1.212 57.132 55.803 0.196 0.000 0.847 169 Q CB -0.282 28.573 28.738 0.195 0.000 0.903 169 Q HN 0.676 nan 8.270 nan 0.000 0.433 170 L N -0.472 120.905 121.223 0.257 0.000 2.093 170 L HA -0.195 4.147 4.340 0.004 0.000 0.208 170 L C 2.396 179.326 176.870 0.101 0.000 1.085 170 L CA 0.578 55.517 54.840 0.164 0.000 0.755 170 L CB -0.375 41.734 42.059 0.083 0.000 0.904 170 L HN 0.377 nan 8.230 nan 0.000 0.435 171 C N -0.405 118.950 119.300 0.092 0.000 2.446 171 C HA -0.150 4.312 4.460 0.004 0.000 0.277 171 C C 2.844 177.870 174.990 0.060 0.000 1.275 171 C CA 0.605 59.660 59.018 0.061 0.000 1.727 171 C CB -0.726 27.046 27.740 0.054 0.000 2.010 171 C HN 0.535 nan 8.230 nan 0.000 0.486 172 Q N 0.065 119.910 119.800 0.076 0.000 2.119 172 Q HA -0.182 4.160 4.340 0.004 0.000 0.201 172 Q C 2.172 178.214 176.000 0.071 0.000 0.972 172 Q CA 1.184 57.025 55.803 0.063 0.000 0.847 172 Q CB -0.323 28.450 28.738 0.058 0.000 0.903 172 Q HN 0.595 nan 8.270 nan 0.000 0.433 173 L N 1.113 122.403 121.223 0.113 0.000 2.017 173 L HA -0.198 4.145 4.340 0.004 0.000 0.208 173 L C 1.819 178.719 176.870 0.050 0.000 1.073 173 L CA 2.011 56.918 54.840 0.110 0.000 0.745 173 L CB -0.668 41.494 42.059 0.172 0.000 0.894 173 L HN 0.143 nan 8.230 nan 0.000 0.432 174 N N -0.503 118.218 118.700 0.035 0.000 2.069 174 N HA -0.237 4.505 4.740 0.004 0.000 0.191 174 N C 1.556 177.073 175.510 0.012 0.000 1.031 174 N CA 1.726 54.783 53.050 0.011 0.000 0.852 174 N CB -0.155 38.337 38.487 0.008 0.000 1.018 174 N HN 0.402 nan 8.380 nan 0.000 0.423 175 D N -0.248 120.163 120.400 0.019 0.000 2.116 175 D HA -0.202 4.441 4.640 0.004 0.000 0.193 175 D C 1.933 178.240 176.300 0.012 0.000 0.998 175 D CA 0.924 54.933 54.000 0.015 0.000 0.836 175 D CB -0.252 40.559 40.800 0.019 0.000 0.951 175 D HN 0.336 nan 8.370 nan 0.000 0.449 176 R N 0.215 120.726 120.500 0.018 0.000 2.066 176 R HA -0.040 4.302 4.340 0.004 0.000 0.232 176 R C 2.517 178.820 176.300 0.006 0.000 1.131 176 R CA 0.709 56.817 56.100 0.013 0.000 0.955 176 R CB -0.304 30.009 30.300 0.021 0.000 0.851 176 R HN 0.165 nan 8.270 nan 0.000 0.432 177 L N 0.461 121.686 121.223 0.004 0.000 2.042 177 L HA -0.176 4.167 4.340 0.004 0.000 0.210 177 L C 2.775 179.639 176.870 -0.010 0.000 1.076 177 L CA 1.432 56.267 54.840 -0.008 0.000 0.749 177 L CB -0.700 41.348 42.059 -0.018 0.000 0.893 177 L HN 0.343 nan 8.230 nan 0.000 0.432 178 A N 1.399 124.214 122.820 -0.007 0.000 1.865 178 A HA -0.275 4.048 4.320 0.004 0.000 0.217 178 A C 2.297 179.878 177.584 -0.005 0.000 1.191 178 A CA 2.293 54.326 52.037 -0.007 0.000 0.623 178 A CB -0.579 18.419 19.000 -0.004 0.000 0.826 178 A HN 0.540 nan 8.150 nan 0.000 0.444 179 K N -0.065 120.334 120.400 -0.002 0.000 2.362 179 K HA -0.074 4.248 4.320 0.004 0.000 0.200 179 K C 1.108 177.706 176.600 -0.004 0.000 1.046 179 K CA 1.724 58.010 56.287 -0.002 0.000 0.952 179 K CB -0.139 32.361 32.500 0.000 0.000 0.753 179 K HN 0.584 nan 8.250 nan 0.000 0.466 180 E N -0.097 120.100 120.200 -0.005 0.000 2.476 180 E HA 0.102 4.454 4.350 0.004 0.000 0.199 180 E C 0.430 177.025 176.600 -0.009 0.000 1.021 180 E CA 0.212 56.608 56.400 -0.007 0.000 0.907 180 E CB 0.655 30.351 29.700 -0.007 0.000 0.974 180 E HN 0.551 nan 8.360 nan 0.000 0.489 181 G N 2.458 111.251 108.800 -0.011 0.000 2.160 181 G HA2 -0.328 3.634 3.960 0.004 0.000 0.244 181 G HA3 -0.328 3.634 3.960 0.004 0.000 0.244 181 G C 0.531 175.421 174.900 -0.017 0.000 1.022 181 G CA 0.483 45.575 45.100 -0.013 0.000 0.741 181 G HN 0.208 nan 8.290 nan 0.000 0.508 182 K N -0.556 119.832 120.400 -0.020 0.000 2.446 182 K HA 0.447 4.769 4.320 0.004 0.000 0.203 182 K C 0.705 177.284 176.600 -0.035 0.000 1.027 182 K CA -0.018 56.252 56.287 -0.028 0.000 1.166 182 K CB 0.418 32.900 32.500 -0.029 0.000 0.869 182 K HN 0.412 nan 8.250 nan 0.000 0.504 183 L N 1.448 122.653 121.223 -0.030 0.000 2.329 183 L HA 0.344 4.686 4.340 0.004 0.000 0.279 183 L C 0.005 176.857 176.870 -0.031 0.000 1.014 183 L CA -1.012 53.807 54.840 -0.034 0.000 0.814 183 L CB 1.485 43.526 42.059 -0.030 0.000 1.257 183 L HN -0.045 nan 8.230 nan 0.000 0.424 184 K N 3.283 123.662 120.400 -0.035 0.000 2.298 184 K HA 0.330 4.652 4.320 0.004 0.000 0.280 184 K C -1.952 174.633 176.600 -0.024 0.000 1.032 184 K CA -1.354 54.916 56.287 -0.029 0.000 0.958 184 K CB 0.705 33.185 32.500 -0.033 0.000 0.978 184 K HN 0.414 nan 8.250 nan 0.000 0.472 185 P HA 0.000 nan 4.420 nan 0.000 0.216 185 P CA 0.000 63.090 63.100 -0.016 0.000 0.800 185 P CB 0.000 31.692 31.700 -0.014 0.000 0.726