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 1n2d_1_B DATA FIRST_RESID 5 DATA SEQUENCE RANKDIFTLF DKKGQGAIAK DSLGDYLRAI GYNPTNQLVQ DIINADSSLR DATA SEQUENCE DASSLTLDQI TGLIEVNEKE LDATTKAKTE DFVKAFQVFD KESTGKVSVG DATA SEQUENCE DLRYMLTGLG EKLTDAEVDE LLKGVEVDSN GEIDYKKFIE DVLRQ 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.255 176.300 -0.075 0.000 0.893 5 R CA 0.000 56.014 56.100 -0.143 0.000 0.921 5 R CB 0.000 29.992 30.300 -0.513 0.000 0.687 6 A N 2.314 125.165 122.820 0.051 0.000 2.591 6 A HA 0.003 4.323 4.320 -0.000 0.000 0.244 6 A C -0.018 177.615 177.584 0.082 0.000 1.031 6 A CA 0.815 52.922 52.037 0.117 0.000 0.767 6 A CB -0.069 19.009 19.000 0.130 0.000 0.942 6 A HN 0.330 nan 8.150 nan 0.000 0.514 7 N N 2.024 120.812 118.700 0.146 0.000 2.430 7 N HA 0.134 4.874 4.740 -0.000 0.000 0.290 7 N C 0.464 176.104 175.510 0.217 0.000 1.063 7 N CA -0.484 52.637 53.050 0.119 0.000 0.883 7 N CB 1.548 40.061 38.487 0.043 0.000 1.465 7 N HN 0.731 nan 8.380 nan 0.000 0.493 8 K N 2.701 123.183 120.400 0.137 0.000 2.057 8 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 8 K C 0.375 177.103 176.600 0.214 0.000 1.049 8 K CA 1.413 57.783 56.287 0.138 0.000 0.931 8 K CB 0.207 32.734 32.500 0.045 0.000 0.714 8 K HN 0.475 nan 8.250 nan 0.000 0.440 9 D N 0.879 121.374 120.400 0.159 0.000 2.117 9 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 9 D C 1.921 178.347 176.300 0.209 0.000 0.987 9 D CA 1.134 55.226 54.000 0.153 0.000 0.829 9 D CB -0.089 40.770 40.800 0.098 0.000 0.961 9 D HN 0.319 nan 8.370 nan 0.000 0.460 10 I N 0.027 120.740 120.570 0.239 0.000 2.315 10 I HA -0.214 3.956 4.170 -0.000 0.000 0.248 10 I C 2.207 178.604 176.117 0.467 0.000 1.117 10 I CA 0.428 61.910 61.300 0.304 0.000 1.404 10 I CB -0.182 37.919 38.000 0.170 0.000 1.071 10 I HN -0.107 nan 8.210 nan 0.000 0.419 11 F N 1.887 122.039 119.950 0.337 0.000 2.095 11 F HA -0.288 4.240 4.527 0.000 0.000 0.298 11 F C 2.550 178.449 175.800 0.166 0.000 1.104 11 F CA 2.184 60.271 58.000 0.145 0.000 1.232 11 F CB -0.604 38.371 39.000 -0.040 0.000 0.987 11 F HN -0.050 nan 8.300 nan 0.000 0.475 12 T N 1.777 116.555 114.554 0.372 0.000 2.699 12 T HA -0.226 4.124 4.350 -0.000 0.000 0.268 12 T C 2.131 176.908 174.700 0.128 0.000 1.036 12 T CA 1.905 64.145 62.100 0.233 0.000 1.147 12 T CB -0.615 68.372 68.868 0.199 0.000 0.862 12 T HN 0.273 nan 8.240 nan 0.000 0.446 13 L N -0.560 120.768 121.223 0.174 0.000 2.083 13 L HA -0.062 4.278 4.340 -0.000 0.000 0.209 13 L C 2.314 179.218 176.870 0.057 0.000 1.083 13 L CA 1.338 56.248 54.840 0.117 0.000 0.752 13 L CB -0.591 41.562 42.059 0.155 0.000 0.899 13 L HN 0.205 nan 8.230 nan 0.000 0.433 14 F N 0.026 119.925 119.950 -0.085 0.000 2.259 14 F HA -0.132 4.395 4.527 0.000 0.000 0.298 14 F C 1.467 177.126 175.800 -0.234 0.000 1.088 14 F CA 0.765 58.675 58.000 -0.151 0.000 1.358 14 F CB -0.281 38.608 39.000 -0.186 0.000 1.040 14 F HN 0.037 nan 8.300 nan 0.000 0.505 15 D N 0.599 120.915 120.400 -0.141 0.000 2.688 15 D HA 0.022 4.662 4.640 -0.000 0.000 0.228 15 D C 0.936 177.203 176.300 -0.055 0.000 1.116 15 D CA 0.178 54.081 54.000 -0.163 0.000 1.023 15 D CB -0.285 40.389 40.800 -0.211 0.000 1.100 15 D HN 0.152 nan 8.370 nan 0.000 0.487 16 K N 0.543 120.908 120.400 -0.057 0.000 2.520 16 K HA -0.122 4.198 4.320 -0.000 0.000 0.197 16 K C 1.161 177.748 176.600 -0.022 0.000 1.043 16 K CA 0.756 57.018 56.287 -0.041 0.000 0.944 16 K CB 0.344 32.807 32.500 -0.060 0.000 0.770 16 K HN 0.006 nan 8.250 nan 0.000 0.480 17 K N -0.807 119.583 120.400 -0.016 0.000 2.355 17 K HA 0.112 4.432 4.320 -0.000 0.000 0.198 17 K C 0.682 177.290 176.600 0.013 0.000 1.039 17 K CA 0.435 56.720 56.287 -0.003 0.000 1.075 17 K CB 0.992 33.490 32.500 -0.004 0.000 0.870 17 K HN 0.196 nan 8.250 nan 0.000 0.540 18 G N 1.506 110.321 108.800 0.024 0.000 2.203 18 G HA2 -0.364 3.595 3.960 -0.000 0.000 0.263 18 G HA3 -0.364 3.595 3.960 -0.000 0.000 0.263 18 G C 0.504 175.439 174.900 0.058 0.000 1.012 18 G CA 0.799 45.929 45.100 0.050 0.000 0.749 18 G HN 0.456 nan 8.290 nan 0.000 0.512 19 Q N -0.633 119.198 119.800 0.051 0.000 2.444 19 Q HA 0.364 4.703 4.340 -0.000 0.000 0.206 19 Q C 2.042 178.094 176.000 0.086 0.000 0.948 19 Q CA 0.530 56.364 55.803 0.053 0.000 0.946 19 Q CB 0.168 28.927 28.738 0.034 0.000 1.027 19 Q HN 1.507 nan 8.270 nan 0.000 0.513 20 G N 0.413 109.301 108.800 0.146 0.000 2.153 20 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.252 20 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.252 20 G C -0.017 175.062 174.900 0.299 0.000 0.994 20 G CA 0.193 45.424 45.100 0.218 0.000 0.698 20 G HN 0.603 nan 8.290 nan 0.000 0.521 21 A N -0.823 122.150 122.820 0.255 0.000 2.594 21 A HA 0.803 5.123 4.320 -0.000 0.000 0.296 21 A C -0.428 177.171 177.584 0.024 0.000 1.061 21 A CA -0.201 51.968 52.037 0.221 0.000 0.689 21 A CB 1.137 20.207 19.000 0.117 0.000 1.280 21 A HN 1.750 nan 8.150 nan 0.000 0.406 22 I N -0.532 120.010 120.570 -0.046 0.000 2.740 22 I HA 0.870 5.040 4.170 -0.000 0.000 0.303 22 I C 0.469 176.570 176.117 -0.026 0.000 1.044 22 I CA -1.110 60.124 61.300 -0.109 0.000 1.064 22 I CB 2.026 39.874 38.000 -0.253 0.000 1.249 22 I HN 0.990 nan 8.210 nan 0.000 0.433 23 A N 3.943 126.760 122.820 -0.004 0.000 2.587 23 A HA 0.014 4.334 4.320 -0.000 0.000 0.235 23 A C 1.286 178.884 177.584 0.022 0.000 1.044 23 A CA 0.210 52.256 52.037 0.015 0.000 0.754 23 A CB 0.109 19.122 19.000 0.021 0.000 0.968 23 A HN 0.996 nan 8.150 nan 0.000 0.509 24 K N 0.952 121.365 120.400 0.022 0.000 2.147 24 K HA -0.158 4.162 4.320 -0.000 0.000 0.205 24 K C 0.624 177.246 176.600 0.036 0.000 1.049 24 K CA 1.850 58.153 56.287 0.026 0.000 0.936 24 K CB -0.025 32.489 32.500 0.022 0.000 0.722 24 K HN 0.804 nan 8.250 nan 0.000 0.446 25 D N 0.050 120.473 120.400 0.037 0.000 2.348 25 D HA -0.083 4.557 4.640 -0.000 0.000 0.216 25 D C 1.359 177.700 176.300 0.067 0.000 0.970 25 D CA 1.088 55.115 54.000 0.044 0.000 0.889 25 D CB 0.249 41.071 40.800 0.036 0.000 0.912 25 D HN 0.323 nan 8.370 nan 0.000 0.524 26 S N 0.023 115.774 115.700 0.083 0.000 2.577 26 S HA 0.024 4.494 4.470 -0.000 0.000 0.219 26 S C 1.702 176.392 174.600 0.149 0.000 0.962 26 S CA -0.369 57.920 58.200 0.148 0.000 0.921 26 S CB 0.135 63.453 63.200 0.198 0.000 0.789 26 S HN 0.045 nan 8.310 nan 0.000 0.497 27 L N 2.858 124.138 121.223 0.094 0.000 2.046 27 L HA 0.161 4.501 4.340 -0.000 0.000 0.208 27 L C 2.314 179.258 176.870 0.125 0.000 1.077 27 L CA 2.184 57.081 54.840 0.095 0.000 0.747 27 L CB -1.372 40.728 42.059 0.069 0.000 0.896 27 L HN 0.379 nan 8.230 nan 0.000 0.432 28 G N -1.136 107.727 108.800 0.104 0.000 2.446 28 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.217 28 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.217 28 G C 1.247 176.214 174.900 0.112 0.000 1.168 28 G CA 0.918 46.075 45.100 0.096 0.000 0.771 28 G HN 0.443 nan 8.290 nan 0.000 0.551 29 D N -0.967 119.530 120.400 0.161 0.000 2.219 29 D HA -0.072 4.568 4.640 -0.000 0.000 0.205 29 D C 1.848 178.252 176.300 0.174 0.000 0.970 29 D CA 0.476 54.610 54.000 0.222 0.000 0.851 29 D CB -0.231 40.767 40.800 0.330 0.000 0.943 29 D HN 0.421 nan 8.370 nan 0.000 0.488 30 Y N 1.259 121.460 120.300 -0.165 0.000 2.200 30 Y HA -0.071 4.479 4.550 -0.000 0.000 0.290 30 Y C 2.011 177.775 175.900 -0.227 0.000 1.137 30 Y CA 1.146 58.859 58.100 -0.646 0.000 1.163 30 Y CB -0.346 37.708 38.460 -0.676 0.000 0.988 30 Y HN -0.109 nan 8.280 nan 0.000 0.518 31 L N -0.197 120.976 121.223 -0.084 0.000 2.131 31 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 31 L C 2.514 179.376 176.870 -0.014 0.000 1.092 31 L CA 1.459 56.303 54.840 0.007 0.000 0.759 31 L CB -0.437 41.715 42.059 0.155 0.000 0.903 31 L HN 0.164 nan 8.230 nan 0.000 0.435 32 R N -0.274 120.219 120.500 -0.012 0.000 2.073 32 R HA -0.038 4.302 4.340 -0.000 0.000 0.229 32 R C 2.496 178.758 176.300 -0.063 0.000 1.120 32 R CA 1.099 57.201 56.100 0.003 0.000 0.967 32 R CB -0.427 29.902 30.300 0.048 0.000 0.862 32 R HN 0.302 nan 8.270 nan 0.000 0.436 33 A N 2.002 124.771 122.820 -0.084 0.000 1.908 33 A HA -0.153 4.166 4.320 -0.000 0.000 0.218 33 A C 2.124 179.589 177.584 -0.198 0.000 1.181 33 A CA 1.565 53.564 52.037 -0.063 0.000 0.627 33 A CB -0.706 18.339 19.000 0.075 0.000 0.818 33 A HN 0.495 nan 8.150 nan 0.000 0.445 34 I N -4.768 115.564 120.570 -0.397 0.000 3.564 34 I HA 0.402 4.572 4.170 -0.000 0.000 0.294 34 I C 1.199 177.075 176.117 -0.401 0.000 1.289 34 I CA 0.939 61.992 61.300 -0.411 0.000 1.325 34 I CB -0.088 37.578 38.000 -0.556 0.000 1.039 34 I HN 0.370 nan 8.210 nan 0.000 0.474 35 G N 0.162 108.768 108.800 -0.324 0.000 2.296 35 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.188 35 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.188 35 G C 0.006 174.757 174.900 -0.248 0.000 1.000 35 G CA -0.369 44.550 45.100 -0.302 0.000 0.672 35 G HN 0.467 nan 8.290 nan 0.000 0.483 36 Y N 0.744 121.009 120.300 -0.058 0.000 2.295 36 Y HA 0.580 5.130 4.550 -0.001 0.000 0.331 36 Y C 0.945 176.838 175.900 -0.012 0.000 1.311 36 Y CA -0.517 57.566 58.100 -0.028 0.000 1.430 36 Y CB 0.720 39.162 38.460 -0.029 0.000 1.339 36 Y HN -0.001 nan 8.280 nan 0.000 0.552 37 N N 2.093 120.912 118.700 0.199 0.000 2.679 37 N HA 0.181 4.920 4.740 -0.000 0.000 0.302 37 N C -2.991 172.580 175.510 0.102 0.000 1.941 37 N CA -1.006 52.116 53.050 0.120 0.000 0.875 37 N CB 0.783 39.337 38.487 0.113 0.000 1.278 37 N HN 0.385 nan 8.380 nan 0.000 0.490 38 P HA 0.080 nan 4.420 nan 0.000 0.274 38 P C 0.343 177.672 177.300 0.049 0.000 1.231 38 P CA 0.057 63.186 63.100 0.048 0.000 0.790 38 P CB 0.854 32.569 31.700 0.024 0.000 0.951 39 T N -0.896 113.682 114.554 0.039 0.000 2.849 39 T HA 0.156 4.506 4.350 -0.000 0.000 0.284 39 T C 1.338 176.057 174.700 0.032 0.000 1.004 39 T CA -0.589 61.534 62.100 0.039 0.000 1.021 39 T CB 0.082 68.971 68.868 0.036 0.000 1.013 39 T HN 0.244 nan 8.240 nan 0.000 0.527 40 N N 0.284 119.003 118.700 0.031 0.000 2.223 40 N HA -0.120 4.620 4.740 -0.000 0.000 0.185 40 N C 1.803 177.327 175.510 0.023 0.000 1.016 40 N CA 0.988 54.056 53.050 0.029 0.000 0.863 40 N CB -0.517 37.987 38.487 0.027 0.000 0.983 40 N HN 0.699 nan 8.380 nan 0.000 0.429 41 Q N 0.995 120.807 119.800 0.020 0.000 2.084 41 Q HA -0.036 4.304 4.340 -0.000 0.000 0.202 41 Q C 1.959 177.966 176.000 0.010 0.000 0.978 41 Q CA 0.936 56.747 55.803 0.015 0.000 0.844 41 Q CB -0.503 28.244 28.738 0.014 0.000 0.898 41 Q HN 0.303 nan 8.270 nan 0.000 0.426 42 L N -0.593 120.635 121.223 0.008 0.000 2.083 42 L HA -0.095 4.244 4.340 -0.000 0.000 0.209 42 L C 2.010 178.878 176.870 -0.002 0.000 1.083 42 L CA 1.491 56.330 54.840 -0.002 0.000 0.752 42 L CB -0.658 41.396 42.059 -0.009 0.000 0.899 42 L HN 0.146 nan 8.230 nan 0.000 0.433 43 V N -0.431 119.488 119.914 0.009 0.000 2.343 43 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 43 V C 2.696 178.799 176.094 0.015 0.000 1.051 43 V CA 1.717 64.026 62.300 0.016 0.000 1.036 43 V CB -0.763 31.079 31.823 0.031 0.000 0.654 43 V HN 0.510 nan 8.190 nan 0.000 0.451 44 Q N -0.232 119.577 119.800 0.015 0.000 2.079 44 Q HA -0.184 4.156 4.340 -0.000 0.000 0.200 44 Q C 2.084 178.088 176.000 0.008 0.000 0.974 44 Q CA 1.604 57.415 55.803 0.013 0.000 0.840 44 Q CB -0.589 28.157 28.738 0.013 0.000 0.898 44 Q HN 0.642 nan 8.270 nan 0.000 0.430 45 D N 0.372 120.774 120.400 0.004 0.000 2.117 45 D HA -0.093 4.547 4.640 -0.000 0.000 0.197 45 D C 2.075 178.373 176.300 -0.003 0.000 0.987 45 D CA 0.638 54.638 54.000 -0.000 0.000 0.829 45 D CB -0.191 40.608 40.800 -0.003 0.000 0.961 45 D HN 0.236 nan 8.370 nan 0.000 0.460 46 I N 0.797 121.364 120.570 -0.005 0.000 2.163 46 I HA -0.259 3.911 4.170 -0.000 0.000 0.243 46 I C 2.420 178.537 176.117 0.000 0.000 1.085 46 I CA 0.930 62.226 61.300 -0.007 0.000 1.347 46 I CB -0.148 37.845 38.000 -0.011 0.000 1.044 46 I HN -0.036 nan 8.210 nan 0.000 0.408 47 I N 0.540 121.114 120.570 0.006 0.000 2.315 47 I HA -0.295 3.875 4.170 -0.000 0.000 0.248 47 I C 1.931 178.052 176.117 0.006 0.000 1.117 47 I CA 1.718 63.023 61.300 0.009 0.000 1.404 47 I CB -0.512 37.497 38.000 0.014 0.000 1.071 47 I HN 0.310 nan 8.210 nan 0.000 0.419 48 N N 0.611 119.314 118.700 0.005 0.000 2.331 48 N HA -0.048 4.692 4.740 -0.000 0.000 0.180 48 N C 1.751 177.262 175.510 0.002 0.000 1.019 48 N CA 0.778 53.830 53.050 0.004 0.000 0.881 48 N CB -0.039 38.450 38.487 0.004 0.000 0.972 48 N HN 0.281 nan 8.380 nan 0.000 0.435 49 A N 0.029 122.849 122.820 -0.000 0.000 2.209 49 A HA -0.067 4.253 4.320 -0.000 0.000 0.212 49 A C 0.588 178.171 177.584 -0.002 0.000 1.158 49 A CA 0.642 52.678 52.037 -0.002 0.000 0.742 49 A CB 0.192 19.189 19.000 -0.005 0.000 0.790 49 A HN 0.134 nan 8.150 nan 0.000 0.472 50 D N -0.329 120.071 120.400 -0.000 0.000 2.472 50 D HA 0.336 4.976 4.640 -0.000 0.000 0.234 50 D C 0.460 176.761 176.300 0.001 0.000 1.088 50 D CA -0.062 53.938 54.000 0.000 0.000 0.882 50 D CB 1.067 41.867 40.800 0.001 0.000 1.037 50 D HN 0.086 nan 8.370 nan 0.000 0.520 51 S N 1.483 117.183 115.700 0.001 0.000 2.387 51 S HA -0.206 4.264 4.470 -0.000 0.000 0.230 51 S C 1.928 176.530 174.600 0.002 0.000 1.035 51 S CA 1.190 59.391 58.200 0.001 0.000 1.014 51 S CB -0.019 63.181 63.200 0.001 0.000 0.836 51 S HN 0.573 nan 8.310 nan 0.000 0.466 52 S N 1.108 116.808 115.700 0.001 0.000 2.400 52 S HA -0.009 4.461 4.470 -0.000 0.000 0.232 52 S C 1.531 176.133 174.600 0.003 0.000 1.025 52 S CA 0.863 59.064 58.200 0.002 0.000 0.993 52 S CB -0.379 62.821 63.200 0.000 0.000 0.808 52 S HN 0.514 nan 8.310 nan 0.000 0.478 53 L N 0.852 122.078 121.223 0.004 0.000 2.554 53 L HA 0.174 4.514 4.340 -0.000 0.000 0.226 53 L C 2.456 179.330 176.870 0.007 0.000 1.137 53 L CA 0.227 55.071 54.840 0.006 0.000 0.863 53 L CB -0.477 41.586 42.059 0.008 0.000 0.985 53 L HN 0.305 nan 8.230 nan 0.000 0.451 54 R N 1.014 121.517 120.500 0.005 0.000 2.191 54 R HA -0.256 4.084 4.340 -0.000 0.000 0.248 54 R C 0.830 177.134 176.300 0.006 0.000 1.127 54 R CA 2.396 58.499 56.100 0.006 0.000 0.943 54 R CB -0.087 30.215 30.300 0.004 0.000 0.891 54 R HN 0.358 nan 8.270 nan 0.000 0.439 55 D N -0.764 119.640 120.400 0.006 0.000 2.402 55 D HA 0.162 4.802 4.640 -0.000 0.000 0.216 55 D C -0.664 175.641 176.300 0.008 0.000 1.128 55 D CA 0.188 54.192 54.000 0.007 0.000 0.833 55 D CB 0.804 41.607 40.800 0.006 0.000 0.971 55 D HN 0.320 nan 8.370 nan 0.000 0.503 56 A N 0.605 123.430 122.820 0.009 0.000 2.450 56 A HA 0.191 4.511 4.320 -0.000 0.000 0.255 56 A C 1.400 178.991 177.584 0.012 0.000 1.096 56 A CA 0.040 52.083 52.037 0.010 0.000 0.778 56 A CB 0.976 19.983 19.000 0.011 0.000 1.031 56 A HN 0.058 nan 8.150 nan 0.000 0.494 57 S N 1.373 117.081 115.700 0.013 0.000 2.475 57 S HA 0.203 4.673 4.470 -0.000 0.000 0.224 57 S C 0.823 175.432 174.600 0.016 0.000 1.042 57 S CA 0.989 59.197 58.200 0.013 0.000 0.935 57 S CB -0.078 63.129 63.200 0.012 0.000 0.801 57 S HN 0.791 nan 8.310 nan 0.000 0.509 58 S N -0.102 115.609 115.700 0.018 0.000 2.661 58 S HA 0.729 5.199 4.470 -0.000 0.000 0.285 58 S C -1.450 173.167 174.600 0.029 0.000 1.138 58 S CA -0.756 57.458 58.200 0.023 0.000 0.855 58 S CB 1.704 64.920 63.200 0.026 0.000 1.136 58 S HN 0.321 nan 8.310 nan 0.000 0.484 59 L N 1.619 122.867 121.223 0.041 0.000 2.401 59 L HA 0.601 4.941 4.340 -0.000 0.000 0.266 59 L C 0.236 177.173 176.870 0.112 0.000 0.991 59 L CA -0.758 54.112 54.840 0.050 0.000 0.818 59 L CB 2.384 44.463 42.059 0.033 0.000 1.321 59 L HN 0.824 nan 8.230 nan 0.000 0.413 60 T N -1.482 113.114 114.554 0.070 0.000 2.881 60 T HA 0.273 4.623 4.350 -0.000 0.000 0.278 60 T C 0.783 175.415 174.700 -0.113 0.000 0.982 60 T CA -0.718 61.409 62.100 0.044 0.000 0.989 60 T CB 1.425 70.273 68.868 -0.034 0.000 1.058 60 T HN 0.447 nan 8.240 nan 0.000 0.529 61 L N 0.478 121.362 121.223 -0.565 0.000 2.131 61 L HA 0.010 4.350 4.340 -0.000 0.000 0.210 61 L C 1.755 178.443 176.870 -0.304 0.000 1.092 61 L CA 1.883 56.280 54.840 -0.737 0.000 0.759 61 L CB -1.116 40.255 42.059 -1.146 0.000 0.903 61 L HN 0.686 nan 8.230 nan 0.000 0.435 62 D N -0.838 119.431 120.400 -0.219 0.000 2.097 62 D HA -0.182 4.458 4.640 -0.000 0.000 0.197 62 D C 2.180 178.438 176.300 -0.070 0.000 0.984 62 D CA 1.330 55.259 54.000 -0.119 0.000 0.826 62 D CB -0.097 40.648 40.800 -0.092 0.000 0.973 62 D HN 0.499 nan 8.370 nan 0.000 0.460 63 Q N 0.104 119.870 119.800 -0.057 0.000 2.050 63 Q HA -0.073 4.267 4.340 -0.000 0.000 0.202 63 Q C 2.509 178.501 176.000 -0.013 0.000 0.980 63 Q CA 0.809 56.596 55.803 -0.025 0.000 0.840 63 Q CB -0.049 28.682 28.738 -0.012 0.000 0.898 63 Q HN 0.329 nan 8.270 nan 0.000 0.424 64 I N 0.560 121.119 120.570 -0.018 0.000 2.163 64 I HA -0.302 3.868 4.170 -0.000 0.000 0.243 64 I C 2.206 178.348 176.117 0.042 0.000 1.085 64 I CA 1.328 62.637 61.300 0.014 0.000 1.347 64 I CB -0.570 37.419 38.000 -0.019 0.000 1.044 64 I HN 0.257 nan 8.210 nan 0.000 0.408 65 T N 0.525 115.086 114.554 0.012 0.000 2.759 65 T HA -0.149 4.201 4.350 -0.000 0.000 0.269 65 T C 1.873 176.587 174.700 0.023 0.000 1.042 65 T CA 1.542 63.659 62.100 0.029 0.000 1.140 65 T CB -0.701 68.161 68.868 -0.010 0.000 0.864 65 T HN 0.616 nan 8.240 nan 0.000 0.455 66 G N 1.209 110.012 108.800 0.005 0.000 2.402 66 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.216 66 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.216 66 G C 1.475 176.379 174.900 0.007 0.000 1.162 66 G CA 0.385 45.487 45.100 0.003 0.000 0.777 66 G HN 0.454 nan 8.290 nan 0.000 0.539 67 L N 0.129 121.359 121.223 0.011 0.000 2.141 67 L HA 0.024 4.364 4.340 -0.000 0.000 0.209 67 L C 2.785 179.655 176.870 0.001 0.000 1.094 67 L CA 0.540 55.385 54.840 0.007 0.000 0.763 67 L CB -0.328 41.740 42.059 0.015 0.000 0.908 67 L HN 0.195 nan 8.230 nan 0.000 0.437 68 I N -0.349 120.237 120.570 0.026 0.000 2.315 68 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 68 I C 2.408 178.526 176.117 0.003 0.000 1.117 68 I CA 1.229 62.542 61.300 0.020 0.000 1.404 68 I CB -0.254 37.816 38.000 0.117 0.000 1.071 68 I HN 0.304 nan 8.210 nan 0.000 0.419 69 E N 0.488 120.697 120.200 0.016 0.000 2.047 69 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 69 E C 2.356 178.952 176.600 -0.006 0.000 0.987 69 E CA 1.222 57.629 56.400 0.010 0.000 0.799 69 E CB -0.112 29.595 29.700 0.012 0.000 0.752 69 E HN 0.254 nan 8.360 nan 0.000 0.449 70 V N 2.306 122.215 119.914 -0.010 0.000 2.392 70 V HA -0.213 3.907 4.120 -0.000 0.000 0.249 70 V C 1.326 177.404 176.094 -0.027 0.000 1.059 70 V CA 1.495 63.786 62.300 -0.015 0.000 1.051 70 V CB -0.330 31.485 31.823 -0.013 0.000 0.658 70 V HN 0.284 nan 8.190 nan 0.000 0.455 71 N N -0.400 118.275 118.700 -0.043 0.000 2.273 71 N HA 0.045 4.784 4.740 -0.000 0.000 0.231 71 N C 1.368 176.816 175.510 -0.104 0.000 1.134 71 N CA -0.004 53.005 53.050 -0.068 0.000 0.856 71 N CB 0.907 39.347 38.487 -0.080 0.000 1.068 71 N HN 0.442 nan 8.380 nan 0.000 0.510 72 E N 2.227 122.384 120.200 -0.072 0.000 2.070 72 E HA -0.200 4.150 4.350 -0.000 0.000 0.197 72 E C 1.835 178.393 176.600 -0.069 0.000 1.004 72 E CA 1.528 57.887 56.400 -0.068 0.000 0.805 72 E CB 0.095 29.790 29.700 -0.008 0.000 0.744 72 E HN 0.234 nan 8.360 nan 0.000 0.451 73 K N 0.073 120.447 120.400 -0.043 0.000 2.001 73 K HA -0.243 4.077 4.320 -0.000 0.000 0.214 73 K C 2.157 178.730 176.600 -0.045 0.000 1.050 73 K CA 2.077 58.346 56.287 -0.031 0.000 0.934 73 K CB -0.167 32.319 32.500 -0.022 0.000 0.718 73 K HN 0.202 nan 8.250 nan 0.000 0.443 74 E N 0.397 120.558 120.200 -0.064 0.000 2.077 74 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 74 E C 2.166 178.704 176.600 -0.103 0.000 0.989 74 E CA 1.113 57.473 56.400 -0.066 0.000 0.800 74 E CB -0.068 29.594 29.700 -0.063 0.000 0.746 74 E HN 0.296 nan 8.360 nan 0.000 0.452 75 L N 1.296 122.395 121.223 -0.207 0.000 2.046 75 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 75 L C 2.034 178.791 176.870 -0.189 0.000 1.077 75 L CA 0.953 55.551 54.840 -0.403 0.000 0.747 75 L CB -0.327 41.159 42.059 -0.955 0.000 0.896 75 L HN 0.099 nan 8.230 nan 0.000 0.432 76 D N 0.153 120.518 120.400 -0.059 0.000 2.144 76 D HA -0.156 4.484 4.640 -0.000 0.000 0.199 76 D C 2.210 178.555 176.300 0.075 0.000 0.984 76 D CA 1.453 55.513 54.000 0.100 0.000 0.834 76 D CB 0.068 40.913 40.800 0.076 0.000 0.955 76 D HN 0.331 nan 8.370 nan 0.000 0.465 77 A N 0.874 123.710 122.820 0.026 0.000 1.972 77 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 77 A C 2.271 179.880 177.584 0.042 0.000 1.169 77 A CA 2.193 54.243 52.037 0.023 0.000 0.635 77 A CB -0.949 18.051 19.000 0.001 0.000 0.810 77 A HN 0.364 nan 8.150 nan 0.000 0.446 78 T N -2.624 111.965 114.554 0.058 0.000 3.155 78 T HA -0.055 4.295 4.350 -0.000 0.000 0.264 78 T C 1.321 176.098 174.700 0.128 0.000 1.160 78 T CA 1.862 64.016 62.100 0.091 0.000 1.075 78 T CB -0.720 68.204 68.868 0.094 0.000 0.921 78 T HN 0.616 nan 8.240 nan 0.000 0.533 79 T N -2.276 112.352 114.554 0.123 0.000 2.971 79 T HA 0.299 4.648 4.350 -0.000 0.000 0.252 79 T C 1.714 176.463 174.700 0.081 0.000 1.022 79 T CA -0.568 61.599 62.100 0.112 0.000 0.980 79 T CB 0.154 69.090 68.868 0.114 0.000 1.044 79 T HN 0.117 nan 8.240 nan 0.000 0.501 80 K N 2.774 123.210 120.400 0.060 0.000 2.026 80 K HA 0.256 4.575 4.320 -0.000 0.000 0.208 80 K C 1.488 178.100 176.600 0.021 0.000 1.048 80 K CA 0.972 57.279 56.287 0.033 0.000 0.929 80 K CB -1.208 31.301 32.500 0.015 0.000 0.713 80 K HN 0.565 nan 8.250 nan 0.000 0.439 81 A N 2.941 125.758 122.820 -0.004 0.000 2.584 81 A HA -0.043 4.277 4.320 -0.000 0.000 0.239 81 A C 0.170 177.775 177.584 0.035 0.000 1.043 81 A CA 0.613 52.599 52.037 -0.084 0.000 0.756 81 A CB -0.116 18.718 19.000 -0.277 0.000 0.963 81 A HN 0.217 nan 8.150 nan 0.000 0.511 82 K N 1.287 121.693 120.400 0.011 0.000 2.245 82 K HA 0.402 4.722 4.320 -0.000 0.000 0.234 82 K C 1.169 177.912 176.600 0.237 0.000 1.021 82 K CA -0.430 55.930 56.287 0.122 0.000 0.898 82 K CB 0.928 33.466 32.500 0.064 0.000 1.163 82 K HN 0.637 nan 8.250 nan 0.000 0.459 83 T N 1.686 116.394 114.554 0.257 0.000 2.699 83 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 83 T C 1.529 176.386 174.700 0.263 0.000 1.036 83 T CA 1.730 64.015 62.100 0.308 0.000 1.147 83 T CB -0.171 68.776 68.868 0.132 0.000 0.862 83 T HN 0.658 nan 8.240 nan 0.000 0.446 84 E N 1.651 121.937 120.200 0.143 0.000 2.204 84 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 84 E C 1.323 177.974 176.600 0.084 0.000 0.990 84 E CA 1.115 57.580 56.400 0.108 0.000 0.821 84 E CB -0.371 29.369 29.700 0.067 0.000 0.750 84 E HN 0.497 nan 8.360 nan 0.000 0.477 85 D N 0.482 120.885 120.400 0.004 0.000 2.144 85 D HA -0.075 4.564 4.640 -0.000 0.000 0.200 85 D C 1.855 178.072 176.300 -0.138 0.000 0.978 85 D CA 0.860 54.779 54.000 -0.136 0.000 0.833 85 D CB -0.352 40.255 40.800 -0.322 0.000 0.961 85 D HN 0.255 nan 8.370 nan 0.000 0.470 86 F N 0.972 120.974 119.950 0.087 0.000 2.146 86 F HA -0.128 4.399 4.527 -0.000 0.000 0.298 86 F C 2.586 178.493 175.800 0.178 0.000 1.096 86 F CA 0.360 58.431 58.000 0.118 0.000 1.275 86 F CB -0.723 38.324 39.000 0.079 0.000 1.008 86 F HN -0.195 nan 8.300 nan 0.000 0.480 87 V N 0.480 120.601 119.914 0.345 0.000 2.343 87 V HA -0.296 3.824 4.120 -0.000 0.000 0.247 87 V C 2.618 178.913 176.094 0.335 0.000 1.051 87 V CA 1.878 64.391 62.300 0.354 0.000 1.036 87 V CB -0.608 31.383 31.823 0.278 0.000 0.654 87 V HN 0.253 nan 8.190 nan 0.000 0.451 88 K N 0.993 121.522 120.400 0.215 0.000 2.026 88 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 88 K C 2.136 178.823 176.600 0.145 0.000 1.048 88 K CA 2.010 58.391 56.287 0.157 0.000 0.929 88 K CB -0.499 32.050 32.500 0.083 0.000 0.713 88 K HN 0.411 nan 8.250 nan 0.000 0.439 89 A N 0.165 123.068 122.820 0.138 0.000 2.015 89 A HA -0.110 4.209 4.320 -0.000 0.000 0.219 89 A C 1.986 179.673 177.584 0.171 0.000 1.163 89 A CA 0.879 52.988 52.037 0.120 0.000 0.646 89 A CB -0.707 18.356 19.000 0.105 0.000 0.806 89 A HN 0.411 nan 8.150 nan 0.000 0.448 90 F N 0.824 120.827 119.950 0.088 0.000 2.451 90 F HA -0.098 4.429 4.527 -0.000 0.000 0.299 90 F C 2.265 178.018 175.800 -0.079 0.000 1.101 90 F CA 1.346 59.358 58.000 0.021 0.000 1.436 90 F CB -0.166 38.733 39.000 -0.169 0.000 1.074 90 F HN 0.342 nan 8.300 nan 0.000 0.553 91 Q N -0.867 118.958 119.800 0.041 0.000 2.297 91 Q HA -0.187 4.153 4.340 -0.000 0.000 0.208 91 Q C 2.431 178.380 176.000 -0.085 0.000 0.981 91 Q CA 1.300 57.118 55.803 0.025 0.000 0.876 91 Q CB -0.441 28.363 28.738 0.110 0.000 0.921 91 Q HN 0.409 nan 8.270 nan 0.000 0.446 92 V N -0.172 119.640 119.914 -0.171 0.000 2.720 92 V HA -0.199 3.920 4.120 -0.000 0.000 0.256 92 V C 1.030 176.846 176.094 -0.463 0.000 1.082 92 V CA 1.513 63.627 62.300 -0.311 0.000 1.101 92 V CB -0.278 31.301 31.823 -0.407 0.000 0.693 92 V HN 0.299 nan 8.190 nan 0.000 0.479 93 F N 0.166 119.869 119.950 -0.411 0.000 2.727 93 F HA 0.330 4.857 4.527 -0.000 0.000 0.302 93 F C 0.639 176.297 175.800 -0.237 0.000 1.097 93 F CA 0.322 58.076 58.000 -0.410 0.000 1.330 93 F CB 0.376 38.910 39.000 -0.776 0.000 1.084 93 F HN 0.278 nan 8.300 nan 0.000 0.578 94 D N -0.316 120.073 120.400 -0.018 0.000 2.586 94 D HA 0.141 4.781 4.640 -0.000 0.000 0.254 94 D C 0.884 177.235 176.300 0.085 0.000 1.248 94 D CA -0.058 54.007 54.000 0.107 0.000 0.843 94 D CB 0.410 41.389 40.800 0.297 0.000 1.332 94 D HN -0.282 nan 8.370 nan 0.000 0.523 95 K N 0.977 121.398 120.400 0.035 0.000 2.155 95 K HA -0.048 4.272 4.320 -0.000 0.000 0.203 95 K C 0.969 177.597 176.600 0.047 0.000 1.052 95 K CA 0.861 57.161 56.287 0.023 0.000 0.948 95 K CB 0.141 32.637 32.500 -0.007 0.000 0.728 95 K HN 0.350 nan 8.250 nan 0.000 0.448 96 E N 0.706 120.942 120.200 0.059 0.000 2.515 96 E HA -0.015 4.335 4.350 -0.000 0.000 0.201 96 E C 0.263 176.910 176.600 0.078 0.000 1.071 96 E CA 0.170 56.605 56.400 0.059 0.000 0.880 96 E CB -0.207 29.528 29.700 0.058 0.000 0.828 96 E HN 0.045 nan 8.360 nan 0.000 0.540 97 S N -0.801 114.965 115.700 0.110 0.000 3.473 97 S HA -0.260 4.210 4.470 -0.000 0.000 0.339 97 S C 1.410 176.084 174.600 0.124 0.000 1.148 97 S CA 1.123 59.405 58.200 0.136 0.000 0.969 97 S CB -2.247 61.011 63.200 0.097 0.000 0.936 97 S HN 0.693 nan 8.310 nan 0.000 0.530 98 T N -1.421 113.209 114.554 0.126 0.000 3.025 98 T HA 0.238 4.588 4.350 -0.000 0.000 0.270 98 T C 1.917 176.657 174.700 0.067 0.000 1.126 98 T CA 1.318 63.472 62.100 0.090 0.000 1.105 98 T CB -0.596 68.328 68.868 0.092 0.000 0.884 98 T HN 1.849 nan 8.240 nan 0.000 0.522 99 G N 0.878 109.742 108.800 0.106 0.000 2.184 99 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.264 99 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.264 99 G C -0.021 174.732 174.900 -0.244 0.000 0.975 99 G CA 0.537 45.551 45.100 -0.143 0.000 0.642 99 G HN 0.712 nan 8.290 nan 0.000 0.536 100 K N -0.876 119.597 120.400 0.122 0.000 2.340 100 K HA 0.801 5.121 4.320 -0.000 0.000 0.244 100 K C -1.036 175.797 176.600 0.388 0.000 0.973 100 K CA -0.824 55.572 56.287 0.183 0.000 0.828 100 K CB 3.237 35.791 32.500 0.091 0.000 1.226 100 K HN 0.365 nan 8.250 nan 0.000 0.437 101 V N 1.233 121.353 119.914 0.345 0.000 2.808 101 V HA 0.304 4.424 4.120 -0.000 0.000 0.308 101 V C -0.881 175.303 176.094 0.150 0.000 1.099 101 V CA -0.547 61.933 62.300 0.301 0.000 0.920 101 V CB 2.145 34.241 31.823 0.456 0.000 1.014 101 V HN 0.967 nan 8.190 nan 0.000 0.425 102 S N 4.550 120.313 115.700 0.106 0.000 2.572 102 S HA 0.164 4.634 4.470 -0.000 0.000 0.279 102 S C 1.138 175.752 174.600 0.024 0.000 1.341 102 S CA 0.437 58.669 58.200 0.053 0.000 1.043 102 S CB 1.502 64.728 63.200 0.043 0.000 0.887 102 S HN 1.402 nan 8.310 nan 0.000 0.516 103 V N 3.538 123.446 119.914 -0.010 0.000 2.594 103 V HA -0.003 4.117 4.120 -0.000 0.000 0.253 103 V C 2.081 178.161 176.094 -0.024 0.000 1.069 103 V CA 2.519 64.789 62.300 -0.049 0.000 1.082 103 V CB -1.361 30.430 31.823 -0.053 0.000 0.680 103 V HN 1.079 nan 8.190 nan 0.000 0.469 104 G N -0.669 108.134 108.800 0.004 0.000 2.404 104 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.215 104 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.215 104 G C 1.167 176.101 174.900 0.056 0.000 1.174 104 G CA 1.010 46.124 45.100 0.023 0.000 0.780 104 G HN 0.571 nan 8.290 nan 0.000 0.537 105 D N -0.189 120.246 120.400 0.058 0.000 2.144 105 D HA -0.064 4.576 4.640 -0.000 0.000 0.200 105 D C 2.263 178.592 176.300 0.048 0.000 0.978 105 D CA 0.321 54.380 54.000 0.099 0.000 0.833 105 D CB -0.160 40.703 40.800 0.105 0.000 0.961 105 D HN 0.214 nan 8.370 nan 0.000 0.470 106 L N 0.756 121.978 121.223 -0.001 0.000 2.017 106 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 106 L C 2.106 178.937 176.870 -0.066 0.000 1.073 106 L CA 1.694 56.498 54.840 -0.061 0.000 0.745 106 L CB -0.411 41.559 42.059 -0.149 0.000 0.894 106 L HN -0.133 nan 8.230 nan 0.000 0.432 107 R N -1.990 118.492 120.500 -0.029 0.000 2.096 107 R HA -0.250 4.089 4.340 -0.000 0.000 0.235 107 R C 2.391 178.708 176.300 0.029 0.000 1.127 107 R CA 1.757 57.852 56.100 -0.008 0.000 0.968 107 R CB -0.579 29.727 30.300 0.010 0.000 0.861 107 R HN 0.523 nan 8.270 nan 0.000 0.440 108 Y N 1.607 121.885 120.300 -0.037 0.000 2.145 108 Y HA -0.259 4.291 4.550 -0.000 0.000 0.286 108 Y C 2.199 178.091 175.900 -0.013 0.000 1.145 108 Y CA 2.258 60.351 58.100 -0.012 0.000 1.148 108 Y CB -0.347 38.119 38.460 0.010 0.000 0.981 108 Y HN 0.185 nan 8.280 nan 0.000 0.507 109 M N -0.883 118.595 119.600 -0.203 0.000 2.296 109 M HA -0.049 4.430 4.480 -0.000 0.000 0.265 109 M C 1.494 177.667 176.300 -0.212 0.000 1.064 109 M CA 1.805 56.926 55.300 -0.299 0.000 1.109 109 M CB -0.989 31.296 32.600 -0.524 0.000 1.396 109 M HN 0.213 nan 8.290 nan 0.000 0.430 110 L N 0.210 121.349 121.223 -0.140 0.000 2.131 110 L HA 0.004 4.344 4.340 -0.000 0.000 0.206 110 L C 2.404 179.229 176.870 -0.075 0.000 1.087 110 L CA 1.581 56.380 54.840 -0.068 0.000 0.767 110 L CB -0.741 41.307 42.059 -0.018 0.000 0.917 110 L HN 0.648 nan 8.230 nan 0.000 0.441 111 T N -5.370 109.125 114.554 -0.099 0.000 3.022 111 T HA 0.131 4.481 4.350 -0.000 0.000 0.250 111 T C 1.462 176.087 174.700 -0.126 0.000 1.060 111 T CA 0.537 62.591 62.100 -0.077 0.000 1.013 111 T CB 0.585 69.435 68.868 -0.030 0.000 0.982 111 T HN 0.250 nan 8.240 nan 0.000 0.508 112 G N 0.670 109.295 108.800 -0.291 0.000 2.944 112 G HA2 0.514 4.474 3.960 -0.000 0.000 0.220 112 G HA3 0.514 4.474 3.960 -0.000 0.000 0.220 112 G C 0.190 174.866 174.900 -0.373 0.000 1.100 112 G CA -0.287 44.581 45.100 -0.387 0.000 0.780 112 G HN 0.441 nan 8.290 nan 0.000 0.539 113 L N -0.799 120.227 121.223 -0.328 0.000 2.301 113 L HA 0.674 5.013 4.340 -0.000 0.000 0.264 113 L C 1.354 178.182 176.870 -0.070 0.000 1.016 113 L CA -0.382 54.358 54.840 -0.166 0.000 0.821 113 L CB 1.665 43.654 42.059 -0.118 0.000 1.346 113 L HN 0.350 nan 8.230 nan 0.000 0.429 114 G N 1.089 109.876 108.800 -0.022 0.000 2.614 114 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.303 114 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.303 114 G C -0.007 174.891 174.900 -0.002 0.000 1.270 114 G CA 0.066 45.168 45.100 0.003 0.000 0.988 114 G HN 0.729 nan 8.290 nan 0.000 0.551 115 E N 1.881 122.086 120.200 0.008 0.000 1.964 115 E HA 0.284 4.634 4.350 -0.000 0.000 0.264 115 E C 0.132 176.732 176.600 0.000 0.000 1.120 115 E CA -0.274 56.131 56.400 0.008 0.000 1.061 115 E CB 0.110 29.821 29.700 0.019 0.000 1.190 115 E HN 0.415 nan 8.360 nan 0.000 0.459 116 K N 1.822 122.214 120.400 -0.014 0.000 2.547 116 K HA -0.102 4.218 4.320 -0.000 0.000 0.275 116 K C 0.107 176.700 176.600 -0.011 0.000 1.001 116 K CA 0.547 56.820 56.287 -0.024 0.000 1.111 116 K CB 0.375 32.857 32.500 -0.029 0.000 0.832 116 K HN 0.324 nan 8.250 nan 0.000 0.485 117 L N 1.782 122.998 121.223 -0.012 0.000 2.387 117 L HA 0.282 4.622 4.340 -0.000 0.000 0.266 117 L C 1.019 177.887 176.870 -0.003 0.000 1.059 117 L CA -0.937 53.902 54.840 -0.002 0.000 0.801 117 L CB 1.357 43.419 42.059 0.004 0.000 1.223 117 L HN 0.763 nan 8.230 nan 0.000 0.456 118 T N -4.053 110.502 114.554 0.003 0.000 2.849 118 T HA 0.091 4.441 4.350 -0.000 0.000 0.284 118 T C 0.656 175.359 174.700 0.005 0.000 1.004 118 T CA -0.740 61.362 62.100 0.004 0.000 1.021 118 T CB 1.154 70.025 68.868 0.005 0.000 1.013 118 T HN 0.483 nan 8.240 nan 0.000 0.527 119 D N 0.865 121.269 120.400 0.007 0.000 2.178 119 D HA -0.073 4.567 4.640 -0.000 0.000 0.201 119 D C 2.263 178.569 176.300 0.009 0.000 0.980 119 D CA 1.451 55.456 54.000 0.008 0.000 0.842 119 D CB -0.420 40.386 40.800 0.010 0.000 0.948 119 D HN 0.759 nan 8.370 nan 0.000 0.472 120 A N 1.011 123.835 122.820 0.008 0.000 1.930 120 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 120 A C 2.062 179.652 177.584 0.010 0.000 1.175 120 A CA 1.252 53.294 52.037 0.008 0.000 0.627 120 A CB -0.375 18.628 19.000 0.005 0.000 0.815 120 A HN 0.196 nan 8.150 nan 0.000 0.443 121 E N -0.405 119.801 120.200 0.011 0.000 2.106 121 E HA -0.094 4.256 4.350 -0.000 0.000 0.192 121 E C 1.942 178.557 176.600 0.026 0.000 0.984 121 E CA 1.173 57.582 56.400 0.014 0.000 0.806 121 E CB -0.191 29.516 29.700 0.012 0.000 0.750 121 E HN 0.411 nan 8.360 nan 0.000 0.458 122 V N 1.938 121.867 119.914 0.025 0.000 2.358 122 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 122 V C 1.684 177.796 176.094 0.030 0.000 1.047 122 V CA 1.746 64.066 62.300 0.033 0.000 1.035 122 V CB -0.419 31.412 31.823 0.014 0.000 0.658 122 V HN 0.187 nan 8.190 nan 0.000 0.452 123 D N -0.080 120.331 120.400 0.018 0.000 2.123 123 D HA -0.210 4.429 4.640 -0.000 0.000 0.196 123 D C 2.174 178.488 176.300 0.024 0.000 0.992 123 D CA 1.609 55.617 54.000 0.015 0.000 0.833 123 D CB -0.092 40.714 40.800 0.010 0.000 0.954 123 D HN 0.490 nan 8.370 nan 0.000 0.455 124 E N 0.621 120.837 120.200 0.025 0.000 2.077 124 E HA -0.084 4.266 4.350 -0.000 0.000 0.193 124 E C 2.242 178.869 176.600 0.045 0.000 0.989 124 E CA 0.612 57.027 56.400 0.026 0.000 0.800 124 E CB -0.362 29.348 29.700 0.016 0.000 0.746 124 E HN 0.243 nan 8.360 nan 0.000 0.452 125 L N -0.093 121.175 121.223 0.074 0.000 2.131 125 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 125 L C 2.075 179.072 176.870 0.211 0.000 1.092 125 L CA 0.714 55.642 54.840 0.147 0.000 0.759 125 L CB -0.221 41.981 42.059 0.237 0.000 0.903 125 L HN 0.212 nan 8.230 nan 0.000 0.435 126 L N -0.680 120.614 121.223 0.118 0.000 2.599 126 L HA 0.000 4.340 4.340 -0.000 0.000 0.230 126 L C 0.774 177.675 176.870 0.051 0.000 1.141 126 L CA 0.095 54.975 54.840 0.068 0.000 0.877 126 L CB -0.221 41.833 42.059 -0.009 0.000 1.009 126 L HN 0.080 nan 8.230 nan 0.000 0.447 127 K N 0.689 121.119 120.400 0.050 0.000 2.402 127 K HA 0.199 4.519 4.320 -0.000 0.000 0.285 127 K C 1.107 177.727 176.600 0.034 0.000 1.054 127 K CA 0.707 57.013 56.287 0.031 0.000 1.001 127 K CB 0.573 33.086 32.500 0.022 0.000 0.946 127 K HN 0.237 nan 8.250 nan 0.000 0.473 128 G N 1.691 110.506 108.800 0.025 0.000 2.284 128 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.247 128 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.247 128 G C 0.260 175.179 174.900 0.032 0.000 1.012 128 G CA -0.020 45.094 45.100 0.023 0.000 0.618 128 G HN 0.466 nan 8.290 nan 0.000 0.521 129 V N 2.000 121.946 119.914 0.053 0.000 2.540 129 V HA 0.284 4.404 4.120 -0.000 0.000 0.297 129 V C 0.959 177.071 176.094 0.029 0.000 1.024 129 V CA 0.434 62.775 62.300 0.068 0.000 1.105 129 V CB 1.421 33.310 31.823 0.110 0.000 0.938 129 V HN 0.483 nan 8.190 nan 0.000 0.482 130 E N 4.083 124.299 120.200 0.026 0.000 2.344 130 E HA 0.332 4.681 4.350 -0.000 0.000 0.270 130 E C -1.155 175.445 176.600 -0.000 0.000 1.021 130 E CA -0.344 56.062 56.400 0.010 0.000 0.887 130 E CB 1.060 30.766 29.700 0.009 0.000 0.997 130 E HN 0.519 nan 8.360 nan 0.000 0.429 131 V N 5.587 125.498 119.914 -0.004 0.000 2.444 131 V HA 0.124 4.244 4.120 -0.000 0.000 0.294 131 V C -0.207 175.885 176.094 -0.004 0.000 1.022 131 V CA -0.975 61.319 62.300 -0.009 0.000 0.850 131 V CB 1.528 33.343 31.823 -0.014 0.000 0.992 131 V HN 0.818 nan 8.190 nan 0.000 0.426 132 D N 3.271 123.670 120.400 -0.001 0.000 2.414 132 D HA 0.097 4.737 4.640 -0.000 0.000 0.251 132 D C 1.521 177.822 176.300 0.002 0.000 1.252 132 D CA 0.178 54.179 54.000 0.001 0.000 0.999 132 D CB 0.633 41.435 40.800 0.003 0.000 1.093 132 D HN 0.459 nan 8.370 nan 0.000 0.515 133 S N -0.222 115.480 115.700 0.003 0.000 2.383 133 S HA -0.247 4.222 4.470 -0.000 0.000 0.229 133 S C 1.277 175.880 174.600 0.005 0.000 1.030 133 S CA 0.866 59.068 58.200 0.003 0.000 1.002 133 S CB -0.642 62.560 63.200 0.004 0.000 0.829 133 S HN 0.518 nan 8.310 nan 0.000 0.467 134 N N 1.758 120.462 118.700 0.008 0.000 2.571 134 N HA 0.091 4.830 4.740 -0.000 0.000 0.189 134 N C 1.221 176.738 175.510 0.012 0.000 1.154 134 N CA 0.869 53.926 53.050 0.011 0.000 0.907 134 N CB -0.235 38.262 38.487 0.016 0.000 0.977 134 N HN 0.762 nan 8.380 nan 0.000 0.449 135 G N 1.105 109.909 108.800 0.008 0.000 2.198 135 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.257 135 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.257 135 G C -0.255 174.650 174.900 0.008 0.000 1.042 135 G CA 0.076 45.179 45.100 0.005 0.000 0.791 135 G HN 0.409 nan 8.290 nan 0.000 0.502 136 E N -0.932 119.276 120.200 0.013 0.000 2.249 136 E HA 0.731 5.081 4.350 -0.000 0.000 0.263 136 E C 0.097 176.704 176.600 0.011 0.000 0.950 136 E CA -0.875 55.540 56.400 0.025 0.000 0.827 136 E CB 1.770 31.497 29.700 0.046 0.000 1.220 136 E HN 0.621 nan 8.360 nan 0.000 0.411 137 I N -2.273 118.307 120.570 0.016 0.000 2.828 137 I HA 0.365 4.534 4.170 -0.000 0.000 0.302 137 I C -0.573 175.553 176.117 0.016 0.000 1.101 137 I CA -0.838 60.458 61.300 -0.007 0.000 1.031 137 I CB 1.784 39.739 38.000 -0.074 0.000 1.231 137 I HN 0.221 nan 8.210 nan 0.000 0.427 138 D N 3.750 124.142 120.400 -0.013 0.000 2.359 138 D HA 0.043 4.683 4.640 -0.000 0.000 0.250 138 D C 0.622 176.897 176.300 -0.042 0.000 1.264 138 D CA -0.083 53.868 54.000 -0.081 0.000 0.911 138 D CB 0.545 41.299 40.800 -0.075 0.000 1.056 138 D HN 0.695 nan 8.370 nan 0.000 0.499 139 Y N 3.600 123.894 120.300 -0.010 0.000 2.333 139 Y HA -0.068 4.482 4.550 -0.000 0.000 0.290 139 Y C 2.158 178.015 175.900 -0.071 0.000 1.144 139 Y CA 0.889 58.916 58.100 -0.121 0.000 1.228 139 Y CB -0.388 37.834 38.460 -0.396 0.000 0.985 139 Y HN 0.261 nan 8.280 nan 0.000 0.542 140 K N 1.433 121.781 120.400 -0.086 0.000 2.025 140 K HA -0.220 4.100 4.320 -0.000 0.000 0.207 140 K C 2.345 178.948 176.600 0.005 0.000 1.049 140 K CA 1.709 58.001 56.287 0.009 0.000 0.933 140 K CB -0.195 32.258 32.500 -0.077 0.000 0.714 140 K HN 0.403 nan 8.250 nan 0.000 0.438 141 K N -0.221 120.172 120.400 -0.012 0.000 2.057 141 K HA -0.166 4.153 4.320 -0.000 0.000 0.206 141 K C 2.062 178.671 176.600 0.014 0.000 1.050 141 K CA 1.234 57.520 56.287 -0.002 0.000 0.935 141 K CB -0.255 32.246 32.500 0.001 0.000 0.715 141 K HN 0.149 nan 8.250 nan 0.000 0.439 142 F N 2.000 121.901 119.950 -0.081 0.000 2.069 142 F HA -0.182 4.345 4.527 -0.001 0.000 0.298 142 F C 1.813 177.546 175.800 -0.112 0.000 1.113 142 F CA 1.526 59.469 58.000 -0.094 0.000 1.214 142 F CB -0.337 38.595 39.000 -0.114 0.000 0.978 142 F HN -0.041 nan 8.300 nan 0.000 0.474 143 I N 0.347 120.778 120.570 -0.233 0.000 2.163 143 I HA -0.316 3.853 4.170 -0.000 0.000 0.243 143 I C 2.359 178.305 176.117 -0.285 0.000 1.085 143 I CA 1.869 62.973 61.300 -0.326 0.000 1.347 143 I CB -0.641 37.301 38.000 -0.096 0.000 1.044 143 I HN 0.259 nan 8.210 nan 0.000 0.408 144 E N 0.712 120.821 120.200 -0.153 0.000 2.058 144 E HA -0.254 4.095 4.350 -0.000 0.000 0.194 144 E C 1.676 178.180 176.600 -0.159 0.000 0.997 144 E CA 1.570 57.902 56.400 -0.114 0.000 0.801 144 E CB -0.136 29.530 29.700 -0.056 0.000 0.746 144 E HN 0.452 nan 8.360 nan 0.000 0.450 145 D N -0.061 120.228 120.400 -0.185 0.000 2.264 145 D HA -0.091 4.549 4.640 -0.000 0.000 0.208 145 D C 1.797 177.946 176.300 -0.251 0.000 0.966 145 D CA 0.508 54.400 54.000 -0.180 0.000 0.864 145 D CB 0.124 40.844 40.800 -0.134 0.000 0.933 145 D HN 0.035 nan 8.370 nan 0.000 0.499 146 V N 0.042 119.720 119.914 -0.395 0.000 2.725 146 V HA -0.087 4.033 4.120 -0.000 0.000 0.247 146 V C 2.000 177.923 176.094 -0.285 0.000 1.058 146 V CA 0.837 62.894 62.300 -0.405 0.000 1.080 146 V CB 0.087 31.531 31.823 -0.631 0.000 0.713 146 V HN 0.090 nan 8.190 nan 0.000 0.465 147 L N 0.223 121.284 121.223 -0.270 0.000 2.189 147 L HA 0.078 4.418 4.340 -0.000 0.000 0.199 147 L C 2.520 179.313 176.870 -0.129 0.000 1.074 147 L CA 1.395 56.111 54.840 -0.208 0.000 0.783 147 L CB -0.971 40.947 42.059 -0.234 0.000 0.955 147 L HN 0.375 nan 8.230 nan 0.000 0.460 148 R N 0.574 121.008 120.500 -0.110 0.000 2.185 148 R HA -0.156 4.184 4.340 -0.000 0.000 0.247 148 R C 1.003 177.263 176.300 -0.067 0.000 1.159 148 R CA 0.726 56.784 56.100 -0.071 0.000 0.988 148 R CB -1.225 29.039 30.300 -0.060 0.000 0.871 148 R HN 0.379 nan 8.270 nan 0.000 0.458 149 Q N 0.000 119.750 119.800 -0.084 0.000 2.315 149 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 149 Q CA 0.000 55.761 55.803 -0.070 0.000 1.022 149 Q CB 0.000 28.689 28.738 -0.081 0.000 1.108 149 Q HN 0.000 nan 8.270 nan 0.000 0.481