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 2c8g_1_C DATA FIRST_RESID 44 DATA SEQUENCE NTYQEFTNID QAKAWGNAQY KKYGLSKSEK EAIVSYTKSA SEINGKLRQN DATA SEQUENCE KGVINGFPSN LIKQVELLDK SFNKMKTPEN IMLFRGDDPA YLGTEFQNTL DATA SEQUENCE LNSNGTINKT AFEKAKAKFL NKDRLEYGYI STSLMNVSAF AGRPIITKFK DATA SEQUENCE VAKGSKAGYI DPISAFAGQL EMLLPRHSTY HIDDMRLSSD GKQIIITATM DATA SEQUENCE MGTAINPK 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 44 N HA 0.000 nan 4.740 nan 0.000 0.220 44 N C 0.000 175.498 175.510 -0.019 0.000 1.280 44 N CA 0.000 53.041 53.050 -0.015 0.000 0.885 44 N CB 0.000 38.426 38.487 -0.101 0.000 1.341 45 T N 1.050 115.533 114.554 -0.119 0.000 2.743 45 T HA 0.446 4.798 4.350 0.002 0.000 0.293 45 T C -1.315 173.263 174.700 -0.203 0.000 0.945 45 T CA 0.159 62.218 62.100 -0.068 0.000 1.030 45 T CB -0.275 68.558 68.868 -0.058 0.000 0.912 45 T HN 0.194 nan 8.240 nan 0.000 0.483 46 Y N 2.703 122.976 120.300 -0.045 0.000 2.331 46 Y HA 0.383 4.935 4.550 0.002 0.000 0.338 46 Y C 0.521 176.359 175.900 -0.105 0.000 0.976 46 Y CA -1.164 56.899 58.100 -0.061 0.000 1.137 46 Y CB 1.177 39.606 38.460 -0.052 0.000 1.172 46 Y HN 0.500 nan 8.280 nan 0.000 0.478 47 Q N 2.993 122.758 119.800 -0.059 0.000 2.289 47 Q HA 0.077 4.418 4.340 0.002 0.000 0.273 47 Q C -0.828 175.031 176.000 -0.235 0.000 1.029 47 Q CA 0.161 55.827 55.803 -0.228 0.000 0.896 47 Q CB 0.593 29.088 28.738 -0.404 0.000 1.182 47 Q HN 0.697 nan 8.270 nan 0.000 0.385 48 E N 4.396 124.461 120.200 -0.224 0.000 2.155 48 E HA 0.268 4.619 4.350 0.002 0.000 0.264 48 E C -1.261 175.237 176.600 -0.170 0.000 0.886 48 E CA -0.730 55.622 56.400 -0.079 0.000 0.752 48 E CB 0.557 30.297 29.700 0.067 0.000 1.133 48 E HN 0.593 nan 8.360 nan 0.000 0.414 49 F N 2.142 122.098 119.950 0.011 0.000 2.484 49 F HA 0.067 4.596 4.527 0.002 0.000 0.360 49 F C 1.848 177.647 175.800 -0.002 0.000 1.101 49 F CA 0.434 58.419 58.000 -0.026 0.000 1.251 49 F CB 1.377 40.347 39.000 -0.050 0.000 1.132 49 F HN 0.527 nan 8.300 nan 0.000 0.570 50 T N -1.494 113.159 114.554 0.164 0.000 3.010 50 T HA 0.243 4.594 4.350 0.002 0.000 0.257 50 T C -0.227 174.515 174.700 0.070 0.000 1.020 50 T CA -0.044 62.103 62.100 0.078 0.000 0.938 50 T CB -0.742 68.149 68.868 0.039 0.000 1.049 50 T HN 0.657 nan 8.240 nan 0.000 0.522 51 N N -0.696 118.068 118.700 0.107 0.000 2.504 51 N HA 0.386 5.128 4.740 0.002 0.000 0.268 51 N C 0.252 175.794 175.510 0.053 0.000 1.184 51 N CA -1.014 52.074 53.050 0.063 0.000 0.875 51 N CB 0.677 39.196 38.487 0.053 0.000 1.630 51 N HN -0.244 nan 8.380 nan 0.000 0.486 52 I N 0.432 121.015 120.570 0.022 0.000 2.208 52 I HA -0.202 3.969 4.170 0.002 0.000 0.245 52 I C 1.119 177.238 176.117 0.004 0.000 1.097 52 I CA 1.392 62.696 61.300 0.007 0.000 1.363 52 I CB -1.077 36.924 38.000 0.003 0.000 1.051 52 I HN 0.706 nan 8.210 nan 0.000 0.413 53 D N 0.446 120.855 120.400 0.016 0.000 2.097 53 D HA -0.165 4.477 4.640 0.002 0.000 0.195 53 D C 2.349 178.662 176.300 0.021 0.000 0.989 53 D CA 1.065 55.075 54.000 0.018 0.000 0.827 53 D CB -0.179 40.636 40.800 0.024 0.000 0.966 53 D HN 0.432 nan 8.370 nan 0.000 0.456 54 Q N -0.107 119.723 119.800 0.051 0.000 2.123 54 Q HA 0.017 4.358 4.340 0.002 0.000 0.199 54 Q C 2.135 178.125 176.000 -0.016 0.000 0.966 54 Q CA 1.074 56.937 55.803 0.100 0.000 0.845 54 Q CB -0.007 28.851 28.738 0.200 0.000 0.907 54 Q HN 0.203 nan 8.270 nan 0.000 0.439 55 A N 1.550 124.243 122.820 -0.212 0.000 1.898 55 A HA -0.210 4.111 4.320 0.002 0.000 0.216 55 A C 2.003 179.376 177.584 -0.352 0.000 1.181 55 A CA 1.531 53.141 52.037 -0.713 0.000 0.620 55 A CB -0.351 18.352 19.000 -0.494 0.000 0.819 55 A HN 0.183 nan 8.150 nan 0.000 0.442 56 K N -0.364 119.955 120.400 -0.135 0.000 2.057 56 K HA -0.034 4.287 4.320 0.002 0.000 0.206 56 K C 2.121 178.658 176.600 -0.106 0.000 1.050 56 K CA 1.123 57.380 56.287 -0.050 0.000 0.935 56 K CB -0.291 32.226 32.500 0.027 0.000 0.715 56 K HN 0.354 nan 8.250 nan 0.000 0.439 57 A N 0.320 123.108 122.820 -0.053 0.000 1.930 57 A HA -0.167 4.154 4.320 0.002 0.000 0.217 57 A C 1.877 179.436 177.584 -0.041 0.000 1.175 57 A CA 1.176 53.194 52.037 -0.030 0.000 0.627 57 A CB -0.939 18.074 19.000 0.021 0.000 0.815 57 A HN 0.697 nan 8.150 nan 0.000 0.443 58 W N 0.764 121.929 121.300 -0.225 0.000 2.355 58 W HA -0.074 4.587 4.660 0.003 0.000 0.309 58 W C 2.223 178.528 176.519 -0.357 0.000 1.206 58 W CA 2.144 59.367 57.345 -0.202 0.000 1.284 58 W CB -0.498 28.866 29.460 -0.160 0.000 1.145 58 W HN 0.259 nan 8.180 nan 0.000 0.502 59 G N 0.420 108.949 108.800 -0.452 0.000 2.446 59 G HA2 -0.344 3.618 3.960 0.002 0.000 0.217 59 G HA3 -0.344 3.618 3.960 0.002 0.000 0.217 59 G C 1.441 175.844 174.900 -0.828 0.000 1.168 59 G CA 1.331 45.650 45.100 -1.302 0.000 0.771 59 G HN 0.247 nan 8.290 nan 0.000 0.551 60 N N 1.220 119.655 118.700 -0.443 0.000 2.166 60 N HA -0.063 4.678 4.740 0.002 0.000 0.186 60 N C 2.455 177.862 175.510 -0.171 0.000 1.019 60 N CA 1.252 54.221 53.050 -0.135 0.000 0.856 60 N CB -0.488 37.966 38.487 -0.056 0.000 0.993 60 N HN 0.315 nan 8.380 nan 0.000 0.426 61 A N 1.061 123.724 122.820 -0.263 0.000 1.969 61 A HA -0.127 4.194 4.320 0.002 0.000 0.218 61 A C 2.099 179.448 177.584 -0.391 0.000 1.169 61 A CA 1.063 52.935 52.037 -0.276 0.000 0.635 61 A CB -0.195 18.653 19.000 -0.253 0.000 0.810 61 A HN 0.165 nan 8.150 nan 0.000 0.445 62 Q N -1.421 118.041 119.800 -0.563 0.000 2.049 62 Q HA -0.147 4.194 4.340 0.002 0.000 0.198 62 Q C 1.944 177.444 176.000 -0.834 0.000 0.971 62 Q CA 1.691 57.135 55.803 -0.598 0.000 0.833 62 Q CB -0.934 27.428 28.738 -0.628 0.000 0.896 62 Q HN 0.823 nan 8.270 nan 0.000 0.434 63 Y N 2.295 122.075 120.300 -0.866 0.000 2.193 63 Y HA -0.215 4.336 4.550 0.002 0.000 0.285 63 Y C 1.880 177.393 175.900 -0.644 0.000 1.166 63 Y CA 1.551 59.042 58.100 -1.015 0.000 1.181 63 Y CB 0.012 38.282 38.460 -0.316 0.000 0.976 63 Y HN -0.010 nan 8.280 nan 0.000 0.520 64 K N 0.241 120.338 120.400 -0.505 0.000 2.280 64 K HA -0.170 4.151 4.320 0.002 0.000 0.202 64 K C 1.523 177.894 176.600 -0.382 0.000 1.047 64 K CA 1.650 57.701 56.287 -0.393 0.000 0.942 64 K CB -0.114 32.267 32.500 -0.200 0.000 0.739 64 K HN 0.444 nan 8.250 nan 0.000 0.457 65 K N -0.682 119.483 120.400 -0.392 0.000 2.404 65 K HA 0.002 4.324 4.320 0.002 0.000 0.194 65 K C 1.359 177.913 176.600 -0.078 0.000 1.023 65 K CA 0.254 56.420 56.287 -0.202 0.000 1.094 65 K CB 0.162 32.581 32.500 -0.135 0.000 0.841 65 K HN 0.032 nan 8.250 nan 0.000 0.523 66 Y N 0.917 121.054 120.300 -0.273 0.000 2.206 66 Y HA 0.056 4.608 4.550 0.002 0.000 0.292 66 Y C 1.801 177.592 175.900 -0.182 0.000 1.123 66 Y CA 0.617 58.586 58.100 -0.217 0.000 1.142 66 Y CB -0.824 37.486 38.460 -0.251 0.000 1.006 66 Y HN 0.239 nan 8.280 nan 0.000 0.518 67 G N 0.991 109.750 108.800 -0.067 0.000 2.295 67 G HA2 -0.282 3.679 3.960 0.002 0.000 0.287 67 G HA3 -0.282 3.679 3.960 0.002 0.000 0.287 67 G C -0.030 174.851 174.900 -0.030 0.000 1.055 67 G CA 0.161 45.223 45.100 -0.064 0.000 0.922 67 G HN 0.253 nan 8.290 nan 0.000 0.503 68 L N 0.565 121.778 121.223 -0.017 0.000 2.467 68 L HA 0.403 4.744 4.340 0.002 0.000 0.270 68 L C 1.553 178.424 176.870 0.002 0.000 1.205 68 L CA 0.188 55.026 54.840 -0.003 0.000 0.828 68 L CB 0.714 42.793 42.059 0.032 0.000 1.101 68 L HN 0.544 nan 8.230 nan 0.000 0.479 69 S N 1.128 116.827 115.700 -0.003 0.000 2.632 69 S HA 0.136 4.607 4.470 0.002 0.000 0.267 69 S C 0.846 175.454 174.600 0.012 0.000 1.276 69 S CA -0.683 57.519 58.200 0.003 0.000 0.998 69 S CB 1.476 64.676 63.200 -0.001 0.000 0.953 69 S HN 0.733 nan 8.310 nan 0.000 0.547 70 K N 0.943 121.352 120.400 0.015 0.000 2.063 70 K HA -0.181 4.140 4.320 0.002 0.000 0.208 70 K C 2.172 178.782 176.600 0.017 0.000 1.048 70 K CA 2.017 58.316 56.287 0.019 0.000 0.928 70 K CB -0.765 31.745 32.500 0.017 0.000 0.713 70 K HN 0.810 nan 8.250 nan 0.000 0.442 71 S N 0.369 116.077 115.700 0.013 0.000 2.382 71 S HA -0.159 4.313 4.470 0.002 0.000 0.228 71 S C 1.763 176.367 174.600 0.008 0.000 1.027 71 S CA 1.263 59.471 58.200 0.013 0.000 0.991 71 S CB -0.283 62.925 63.200 0.013 0.000 0.823 71 S HN 0.430 nan 8.310 nan 0.000 0.469 72 E N 1.541 121.740 120.200 -0.002 0.000 2.051 72 E HA -0.106 4.246 4.350 0.002 0.000 0.192 72 E C 2.224 178.812 176.600 -0.020 0.000 0.991 72 E CA 1.221 57.608 56.400 -0.023 0.000 0.799 72 E CB -0.132 29.544 29.700 -0.040 0.000 0.748 72 E HN 0.580 nan 8.360 nan 0.000 0.449 73 K N 0.863 121.268 120.400 0.007 0.000 2.032 73 K HA -0.182 4.139 4.320 0.002 0.000 0.209 73 K C 2.079 178.692 176.600 0.021 0.000 1.048 73 K CA 1.430 57.732 56.287 0.024 0.000 0.927 73 K CB -0.049 32.480 32.500 0.047 0.000 0.712 73 K HN 0.119 nan 8.250 nan 0.000 0.441 74 E N 0.281 120.494 120.200 0.023 0.000 2.110 74 E HA -0.175 4.176 4.350 0.002 0.000 0.193 74 E C 2.026 178.647 176.600 0.034 0.000 0.988 74 E CA 0.953 57.372 56.400 0.032 0.000 0.804 74 E CB -0.079 29.638 29.700 0.030 0.000 0.745 74 E HN 0.350 nan 8.360 nan 0.000 0.458 75 A N 1.071 123.903 122.820 0.020 0.000 1.930 75 A HA -0.150 4.172 4.320 0.002 0.000 0.217 75 A C 2.137 179.732 177.584 0.018 0.000 1.175 75 A CA 0.955 53.004 52.037 0.019 0.000 0.627 75 A CB -0.465 18.537 19.000 0.002 0.000 0.815 75 A HN 0.130 nan 8.150 nan 0.000 0.443 76 I N -0.636 119.929 120.570 -0.008 0.000 2.252 76 I HA -0.192 3.980 4.170 0.002 0.000 0.245 76 I C 2.337 178.508 176.117 0.089 0.000 1.102 76 I CA 0.865 62.164 61.300 -0.001 0.000 1.385 76 I CB -0.256 37.715 38.000 -0.049 0.000 1.064 76 I HN 0.147 nan 8.210 nan 0.000 0.414 77 V N -0.077 119.885 119.914 0.079 0.000 2.261 77 V HA -0.333 3.788 4.120 0.002 0.000 0.246 77 V C 2.618 178.791 176.094 0.132 0.000 1.047 77 V CA 2.326 64.702 62.300 0.127 0.000 1.015 77 V CB -0.629 31.264 31.823 0.117 0.000 0.642 77 V HN 0.469 nan 8.190 nan 0.000 0.446 78 S N -1.276 114.478 115.700 0.090 0.000 2.374 78 S HA -0.298 4.173 4.470 0.002 0.000 0.227 78 S C 2.000 176.629 174.600 0.048 0.000 1.037 78 S CA 2.233 60.466 58.200 0.055 0.000 1.024 78 S CB -0.510 62.719 63.200 0.049 0.000 0.861 78 S HN 0.686 nan 8.310 nan 0.000 0.456 79 Y N 2.422 122.701 120.300 -0.035 0.000 2.181 79 Y HA -0.158 4.393 4.550 0.002 0.000 0.288 79 Y C 2.675 178.562 175.900 -0.021 0.000 1.146 79 Y CA 2.343 60.410 58.100 -0.056 0.000 1.164 79 Y CB -1.003 37.370 38.460 -0.145 0.000 0.982 79 Y HN 0.494 nan 8.280 nan 0.000 0.515 80 T N -2.203 112.381 114.554 0.050 0.000 2.962 80 T HA -0.127 4.225 4.350 0.002 0.000 0.270 80 T C 1.628 176.272 174.700 -0.093 0.000 1.088 80 T CA 1.457 63.560 62.100 0.006 0.000 1.127 80 T CB -0.267 68.704 68.868 0.172 0.000 0.883 80 T HN 0.367 nan 8.240 nan 0.000 0.493 81 K N 1.036 121.355 120.400 -0.135 0.000 2.186 81 K HA 0.154 4.475 4.320 0.002 0.000 0.202 81 K C 1.045 177.510 176.600 -0.225 0.000 1.052 81 K CA 0.891 57.021 56.287 -0.261 0.000 0.965 81 K CB 0.290 32.624 32.500 -0.277 0.000 0.746 81 K HN 0.269 nan 8.250 nan 0.000 0.457 82 S N 0.104 115.674 115.700 -0.218 0.000 2.835 82 S HA 0.275 4.746 4.470 0.002 0.000 0.248 82 S C 0.735 175.181 174.600 -0.256 0.000 1.070 82 S CA -0.266 57.819 58.200 -0.192 0.000 1.090 82 S CB 1.173 64.295 63.200 -0.129 0.000 0.978 82 S HN 0.263 nan 8.310 nan 0.000 0.510 83 A N 1.747 124.317 122.820 -0.416 0.000 1.877 83 A HA -0.061 4.260 4.320 0.002 0.000 0.216 83 A C 2.224 179.691 177.584 -0.195 0.000 1.186 83 A CA 1.964 53.637 52.037 -0.607 0.000 0.620 83 A CB -0.837 17.707 19.000 -0.760 0.000 0.822 83 A HN 0.464 nan 8.150 nan 0.000 0.443 84 S N -0.844 114.788 115.700 -0.113 0.000 2.370 84 S HA -0.207 4.264 4.470 0.002 0.000 0.226 84 S C 2.016 176.612 174.600 -0.007 0.000 1.033 84 S CA 1.669 59.855 58.200 -0.023 0.000 1.011 84 S CB -0.255 62.933 63.200 -0.020 0.000 0.852 84 S HN 0.781 nan 8.310 nan 0.000 0.457 85 E N 0.632 120.805 120.200 -0.044 0.000 2.072 85 E HA -0.072 4.279 4.350 0.002 0.000 0.190 85 E C 1.981 178.559 176.600 -0.035 0.000 0.982 85 E CA 0.902 57.276 56.400 -0.043 0.000 0.803 85 E CB -0.175 29.483 29.700 -0.070 0.000 0.755 85 E HN 0.484 nan 8.360 nan 0.000 0.453 86 I N 1.439 121.999 120.570 -0.016 0.000 2.179 86 I HA -0.260 3.911 4.170 0.002 0.000 0.242 86 I C 2.054 178.266 176.117 0.158 0.000 1.088 86 I CA 0.889 62.220 61.300 0.052 0.000 1.357 86 I CB -0.350 37.743 38.000 0.155 0.000 1.051 86 I HN 0.156 nan 8.210 nan 0.000 0.409 87 N N 1.128 119.951 118.700 0.205 0.000 2.244 87 N HA -0.109 4.632 4.740 0.002 0.000 0.183 87 N C 1.883 177.497 175.510 0.174 0.000 1.016 87 N CA 1.481 54.679 53.050 0.246 0.000 0.866 87 N CB -0.701 37.943 38.487 0.261 0.000 0.980 87 N HN 0.420 nan 8.380 nan 0.000 0.430 88 G N 1.114 109.981 108.800 0.111 0.000 2.418 88 G HA2 -0.222 3.739 3.960 0.002 0.000 0.217 88 G HA3 -0.222 3.739 3.960 0.002 0.000 0.217 88 G C 1.635 176.581 174.900 0.077 0.000 1.158 88 G CA 0.611 45.762 45.100 0.086 0.000 0.771 88 G HN 0.309 nan 8.290 nan 0.000 0.545 89 K N -0.279 120.144 120.400 0.038 0.000 2.103 89 K HA 0.176 4.497 4.320 0.002 0.000 0.204 89 K C 2.483 179.204 176.600 0.202 0.000 1.052 89 K CA 0.374 56.670 56.287 0.015 0.000 0.945 89 K CB -0.201 32.126 32.500 -0.289 0.000 0.722 89 K HN 0.241 nan 8.250 nan 0.000 0.443 90 L N 0.588 121.964 121.223 0.254 0.000 2.046 90 L HA -0.175 4.167 4.340 0.002 0.000 0.208 90 L C 2.483 179.458 176.870 0.174 0.000 1.077 90 L CA 1.307 56.327 54.840 0.301 0.000 0.747 90 L CB -0.287 41.947 42.059 0.291 0.000 0.896 90 L HN 0.132 nan 8.230 nan 0.000 0.432 91 R N -0.458 120.157 120.500 0.193 0.000 2.075 91 R HA -0.198 4.144 4.340 0.002 0.000 0.232 91 R C 2.268 178.603 176.300 0.058 0.000 1.126 91 R CA 1.367 57.588 56.100 0.202 0.000 0.963 91 R CB -0.280 30.155 30.300 0.226 0.000 0.858 91 R HN 0.408 nan 8.270 nan 0.000 0.435 92 Q N 0.718 120.559 119.800 0.068 0.000 2.224 92 Q HA -0.117 4.224 4.340 0.002 0.000 0.203 92 Q C 0.327 176.326 176.000 -0.002 0.000 0.970 92 Q CA 1.492 57.320 55.803 0.042 0.000 0.865 92 Q CB 0.208 28.982 28.738 0.060 0.000 0.922 92 Q HN 0.276 nan 8.270 nan 0.000 0.445 93 N N -0.357 118.335 118.700 -0.014 0.000 2.204 93 N HA 0.138 4.879 4.740 0.002 0.000 0.219 93 N C -1.066 174.302 175.510 -0.237 0.000 1.151 93 N CA -0.086 52.930 53.050 -0.057 0.000 0.867 93 N CB 0.781 39.306 38.487 0.062 0.000 1.043 93 N HN 0.074 nan 8.380 nan 0.000 0.516 94 K N -0.257 119.819 120.400 -0.540 0.000 3.035 94 K HA -0.235 4.087 4.320 0.002 0.000 0.262 94 K C 0.795 176.978 176.600 -0.694 0.000 1.024 94 K CA 0.440 55.947 56.287 -1.300 0.000 0.748 94 K CB -1.797 30.273 32.500 -0.717 0.000 1.247 94 K HN 0.455 nan 8.250 nan 0.000 0.482 95 G N -1.560 107.078 108.800 -0.270 0.000 2.199 95 G HA2 -0.311 3.650 3.960 0.002 0.000 0.254 95 G HA3 -0.311 3.650 3.960 0.002 0.000 0.254 95 G C 0.178 175.025 174.900 -0.088 0.000 0.982 95 G CA 0.020 45.164 45.100 0.073 0.000 0.632 95 G HN 0.276 nan 8.290 nan 0.000 0.529 96 V N 2.732 122.549 119.914 -0.161 0.000 2.432 96 V HA 0.396 4.518 4.120 0.002 0.000 0.271 96 V C 1.890 177.729 176.094 -0.426 0.000 1.046 96 V CA 0.193 62.361 62.300 -0.220 0.000 0.945 96 V CB 1.076 32.800 31.823 -0.165 0.000 0.992 96 V HN 0.519 nan 8.190 nan 0.000 0.471 97 I N 1.261 121.537 120.570 -0.490 0.000 3.291 97 I HA 0.110 4.281 4.170 0.002 0.000 0.279 97 I C 0.853 176.563 176.117 -0.678 0.000 1.294 97 I CA 0.292 61.077 61.300 -0.858 0.000 1.428 97 I CB -0.328 37.409 38.000 -0.437 0.000 1.070 97 I HN 0.479 nan 8.210 nan 0.000 0.478 98 N N 3.329 121.810 118.700 -0.365 0.000 2.797 98 N HA 0.173 4.914 4.740 0.002 0.000 0.317 98 N C 0.934 176.387 175.510 -0.095 0.000 1.198 98 N CA 1.048 53.991 53.050 -0.179 0.000 1.176 98 N CB 0.067 38.483 38.487 -0.118 0.000 1.446 98 N HN 0.721 nan 8.380 nan 0.000 0.523 99 G N -0.262 108.515 108.800 -0.039 0.000 2.559 99 G HA2 -0.152 3.809 3.960 0.002 0.000 0.202 99 G HA3 -0.152 3.809 3.960 0.002 0.000 0.202 99 G C 0.030 175.094 174.900 0.274 0.000 0.992 99 G CA -0.725 44.429 45.100 0.091 0.000 0.764 99 G HN 0.358 nan 8.290 nan 0.000 0.525 100 F N 2.305 122.266 119.950 0.019 0.000 2.444 100 F HA 0.338 4.866 4.527 0.002 0.000 0.331 100 F C -0.740 175.074 175.800 0.024 0.000 1.167 100 F CA -1.896 56.120 58.000 0.027 0.000 1.262 100 F CB 0.526 39.550 39.000 0.039 0.000 1.196 100 F HN -0.072 nan 8.300 nan 0.000 0.583 101 P HA 0.013 nan 4.420 nan 0.000 0.270 101 P C 0.094 177.466 177.300 0.121 0.000 1.223 101 P CA -0.064 63.105 63.100 0.115 0.000 0.785 101 P CB 0.846 32.585 31.700 0.066 0.000 0.923 102 S N 1.292 117.042 115.700 0.082 0.000 2.365 102 S HA -0.243 4.229 4.470 0.002 0.000 0.225 102 S C 1.714 176.360 174.600 0.077 0.000 1.039 102 S CA 2.231 60.474 58.200 0.071 0.000 1.033 102 S CB -1.134 62.095 63.200 0.049 0.000 0.887 102 S HN 0.803 nan 8.310 nan 0.000 0.447 103 N N 0.947 119.687 118.700 0.066 0.000 2.149 103 N HA -0.123 4.618 4.740 0.002 0.000 0.188 103 N C 1.702 177.261 175.510 0.082 0.000 1.019 103 N CA 1.188 54.274 53.050 0.061 0.000 0.857 103 N CB -0.413 38.100 38.487 0.043 0.000 0.997 103 N HN 0.301 nan 8.380 nan 0.000 0.426 104 L N 0.406 121.693 121.223 0.106 0.000 2.156 104 L HA 0.192 4.534 4.340 0.002 0.000 0.208 104 L C 1.981 178.984 176.870 0.220 0.000 1.095 104 L CA 1.043 55.971 54.840 0.147 0.000 0.770 104 L CB -0.332 41.800 42.059 0.121 0.000 0.914 104 L HN 0.308 nan 8.230 nan 0.000 0.439 105 I N -0.417 120.279 120.570 0.211 0.000 2.179 105 I HA -0.340 3.831 4.170 0.002 0.000 0.242 105 I C 2.527 178.719 176.117 0.126 0.000 1.088 105 I CA 1.600 63.002 61.300 0.170 0.000 1.357 105 I CB -0.381 37.678 38.000 0.099 0.000 1.051 105 I HN 0.284 nan 8.210 nan 0.000 0.409 106 K N 0.728 121.188 120.400 0.100 0.000 2.097 106 K HA -0.228 4.094 4.320 0.002 0.000 0.206 106 K C 2.164 178.815 176.600 0.086 0.000 1.049 106 K CA 1.458 57.791 56.287 0.077 0.000 0.933 106 K CB 0.002 32.538 32.500 0.059 0.000 0.717 106 K HN 0.356 nan 8.250 nan 0.000 0.442 107 Q N -0.093 119.768 119.800 0.101 0.000 2.084 107 Q HA -0.131 4.211 4.340 0.002 0.000 0.202 107 Q C 2.110 178.186 176.000 0.127 0.000 0.978 107 Q CA 1.536 57.398 55.803 0.098 0.000 0.844 107 Q CB 0.075 28.874 28.738 0.101 0.000 0.898 107 Q HN 0.143 nan 8.270 nan 0.000 0.426 108 V N 1.245 121.274 119.914 0.191 0.000 2.343 108 V HA -0.267 3.855 4.120 0.002 0.000 0.247 108 V C 1.878 178.103 176.094 0.219 0.000 1.051 108 V CA 1.974 64.437 62.300 0.271 0.000 1.036 108 V CB -0.447 31.574 31.823 0.330 0.000 0.654 108 V HN 0.365 nan 8.190 nan 0.000 0.451 109 E N -0.088 120.199 120.200 0.145 0.000 2.072 109 E HA -0.184 4.168 4.350 0.002 0.000 0.191 109 E C 2.232 178.889 176.600 0.095 0.000 0.985 109 E CA 1.177 57.641 56.400 0.107 0.000 0.801 109 E CB -0.206 29.535 29.700 0.070 0.000 0.750 109 E HN 0.490 nan 8.360 nan 0.000 0.452 110 L N 0.704 121.972 121.223 0.076 0.000 2.046 110 L HA -0.204 4.137 4.340 0.002 0.000 0.208 110 L C 2.494 179.381 176.870 0.028 0.000 1.077 110 L CA 0.843 55.708 54.840 0.042 0.000 0.747 110 L CB -0.286 41.789 42.059 0.027 0.000 0.896 110 L HN 0.188 nan 8.230 nan 0.000 0.432 111 L N -0.441 120.810 121.223 0.047 0.000 2.017 111 L HA -0.253 4.088 4.340 0.002 0.000 0.208 111 L C 2.288 179.258 176.870 0.166 0.000 1.073 111 L CA 1.326 56.166 54.840 -0.001 0.000 0.745 111 L CB -0.435 41.590 42.059 -0.056 0.000 0.894 111 L HN 0.318 nan 8.230 nan 0.000 0.432 112 D N -0.274 120.308 120.400 0.303 0.000 2.123 112 D HA -0.250 4.392 4.640 0.002 0.000 0.196 112 D C 2.053 178.524 176.300 0.284 0.000 0.992 112 D CA 1.330 55.551 54.000 0.368 0.000 0.833 112 D CB -0.031 40.904 40.800 0.224 0.000 0.954 112 D HN 0.220 nan 8.370 nan 0.000 0.455 113 K N 0.518 121.005 120.400 0.145 0.000 2.296 113 K HA -0.043 4.279 4.320 0.002 0.000 0.200 113 K C 2.021 178.639 176.600 0.029 0.000 1.048 113 K CA 0.751 57.088 56.287 0.083 0.000 0.966 113 K CB 0.161 32.689 32.500 0.048 0.000 0.754 113 K HN 0.067 nan 8.250 nan 0.000 0.466 114 S N -0.161 115.509 115.700 -0.050 0.000 2.419 114 S HA -0.129 4.342 4.470 0.002 0.000 0.233 114 S C 1.618 176.051 174.600 -0.278 0.000 1.016 114 S CA 0.713 58.794 58.200 -0.199 0.000 0.974 114 S CB -0.543 62.473 63.200 -0.307 0.000 0.786 114 S HN 0.252 nan 8.310 nan 0.000 0.492 115 F N 2.831 122.744 119.950 -0.061 0.000 2.451 115 F HA 0.115 4.643 4.527 0.002 0.000 0.299 115 F C 2.121 177.884 175.800 -0.062 0.000 1.101 115 F CA 0.440 58.398 58.000 -0.070 0.000 1.436 115 F CB -0.702 38.286 39.000 -0.020 0.000 1.074 115 F HN 0.214 nan 8.300 nan 0.000 0.553 116 N N 0.467 119.226 118.700 0.098 0.000 2.289 116 N HA -0.139 4.603 4.740 0.002 0.000 0.184 116 N C 1.352 176.866 175.510 0.006 0.000 1.016 116 N CA 1.086 54.166 53.050 0.051 0.000 0.872 116 N CB -0.255 38.254 38.487 0.037 0.000 0.973 116 N HN 0.338 nan 8.380 nan 0.000 0.433 117 K N -0.454 119.912 120.400 -0.056 0.000 2.358 117 K HA 0.277 4.598 4.320 0.002 0.000 0.197 117 K C 0.065 176.552 176.600 -0.188 0.000 1.025 117 K CA 0.185 56.421 56.287 -0.086 0.000 1.104 117 K CB 0.511 32.953 32.500 -0.096 0.000 0.855 117 K HN 0.095 nan 8.250 nan 0.000 0.531 118 M N 2.191 121.639 119.600 -0.253 0.000 1.987 118 M HA 0.271 4.752 4.480 0.002 0.000 0.298 118 M C -1.048 175.237 176.300 -0.026 0.000 0.892 118 M CA -0.428 54.613 55.300 -0.432 0.000 0.885 118 M CB 1.190 33.343 32.600 -0.747 0.000 1.469 118 M HN -0.252 nan 8.290 nan 0.000 0.389 119 K N 1.113 121.560 120.400 0.078 0.000 2.318 119 K HA 0.504 4.825 4.320 0.002 0.000 0.249 119 K C -0.290 176.420 176.600 0.183 0.000 0.942 119 K CA -0.668 55.699 56.287 0.133 0.000 0.808 119 K CB 2.572 35.134 32.500 0.102 0.000 1.189 119 K HN 0.381 nan 8.250 nan 0.000 0.428 120 T N 2.293 116.976 114.554 0.215 0.000 2.884 120 T HA 0.175 4.526 4.350 0.002 0.000 0.298 120 T C -1.500 173.333 174.700 0.223 0.000 0.998 120 T CA -1.477 60.795 62.100 0.287 0.000 1.124 120 T CB 0.478 69.565 68.868 0.364 0.000 0.931 120 T HN 0.286 nan 8.240 nan 0.000 0.531 121 P HA 0.116 nan 4.420 nan 0.000 0.245 121 P C -0.076 177.336 177.300 0.188 0.000 1.206 121 P CA 0.464 63.667 63.100 0.172 0.000 0.781 121 P CB 0.157 31.935 31.700 0.131 0.000 0.994 122 E N -1.294 119.053 120.200 0.245 0.000 2.430 122 E HA 0.294 4.646 4.350 0.002 0.000 0.279 122 E C -1.040 175.621 176.600 0.102 0.000 1.003 122 E CA -1.085 55.401 56.400 0.143 0.000 0.801 122 E CB 0.169 29.955 29.700 0.144 0.000 1.313 122 E HN -0.323 nan 8.360 nan 0.000 0.459 123 N N 1.359 120.035 118.700 -0.040 0.000 2.359 123 N HA 0.161 4.903 4.740 0.002 0.000 0.261 123 N C -0.335 175.185 175.510 0.016 0.000 1.267 123 N CA 0.606 53.569 53.050 -0.143 0.000 0.864 123 N CB -0.150 37.941 38.487 -0.661 0.000 1.063 123 N HN 0.485 nan 8.380 nan 0.000 0.474 124 I N -1.834 118.864 120.570 0.213 0.000 2.865 124 I HA 0.503 4.674 4.170 0.002 0.000 0.302 124 I C -0.686 175.539 176.117 0.181 0.000 1.140 124 I CA -1.124 60.262 61.300 0.144 0.000 1.021 124 I CB 1.893 39.947 38.000 0.090 0.000 1.233 124 I HN -0.049 nan 8.210 nan 0.000 0.427 125 M N 5.373 125.008 119.600 0.058 0.000 2.157 125 M HA 0.565 5.046 4.480 0.002 0.000 0.354 125 M C -0.743 175.486 176.300 -0.119 0.000 1.170 125 M CA -0.279 54.957 55.300 -0.107 0.000 1.060 125 M CB 1.092 33.571 32.600 -0.201 0.000 1.615 125 M HN 0.579 nan 8.290 nan 0.000 0.460 126 L N 2.951 124.064 121.223 -0.183 0.000 2.341 126 L HA 0.698 5.039 4.340 0.002 0.000 0.267 126 L C -1.130 175.583 176.870 -0.261 0.000 1.009 126 L CA -0.639 54.182 54.840 -0.031 0.000 0.819 126 L CB 1.954 44.097 42.059 0.140 0.000 1.323 126 L HN 0.463 nan 8.230 nan 0.000 0.425 127 F N 0.675 120.708 119.950 0.139 0.000 2.563 127 F HA 0.753 5.281 4.527 0.002 0.000 0.316 127 F C -0.062 175.664 175.800 -0.125 0.000 1.076 127 F CA -0.698 57.306 58.000 0.008 0.000 0.921 127 F CB 2.063 41.101 39.000 0.063 0.000 1.209 127 F HN 0.406 nan 8.300 nan 0.000 0.462 128 R N 0.402 120.741 120.500 -0.269 0.000 2.692 128 R HA 0.855 5.196 4.340 0.002 0.000 0.269 128 R C -1.402 174.366 176.300 -0.886 0.000 1.030 128 R CA -1.297 54.176 56.100 -1.045 0.000 0.882 128 R CB 1.618 31.500 30.300 -0.696 0.000 1.250 128 R HN 0.815 nan 8.270 nan 0.000 0.465 129 G N 0.493 108.599 108.800 -1.156 0.000 2.420 129 G HA2 0.560 4.521 3.960 0.002 0.000 0.331 129 G HA3 0.560 4.521 3.960 0.002 0.000 0.331 129 G C -1.353 173.368 174.900 -0.299 0.000 1.168 129 G CA -0.434 44.413 45.100 -0.422 0.000 0.936 129 G HN 0.558 nan 8.290 nan 0.000 0.479 130 D N 0.243 120.506 120.400 -0.228 0.000 2.645 130 D HA 0.278 4.919 4.640 0.002 0.000 0.228 130 D C -0.914 175.361 176.300 -0.043 0.000 1.148 130 D CA -0.398 53.495 54.000 -0.179 0.000 0.860 130 D CB 2.917 43.459 40.800 -0.430 0.000 1.548 130 D HN 0.238 nan 8.370 nan 0.000 0.460 131 D N 0.515 120.932 120.400 0.027 0.000 2.387 131 D HA 0.190 4.832 4.640 0.002 0.000 0.251 131 D C -1.420 174.946 176.300 0.110 0.000 1.141 131 D CA -1.471 52.569 54.000 0.066 0.000 0.987 131 D CB 1.030 41.873 40.800 0.073 0.000 1.116 131 D HN -0.049 nan 8.370 nan 0.000 0.491 132 P HA -0.136 nan 4.420 nan 0.000 0.216 132 P C 0.871 178.276 177.300 0.175 0.000 1.150 132 P CA 1.532 64.718 63.100 0.144 0.000 0.843 132 P CB 0.124 31.916 31.700 0.154 0.000 0.787 133 A N -1.525 121.395 122.820 0.167 0.000 2.178 133 A HA -0.215 4.106 4.320 0.002 0.000 0.218 133 A C 2.073 179.758 177.584 0.168 0.000 1.157 133 A CA 0.982 53.120 52.037 0.169 0.000 0.689 133 A CB -1.788 17.294 19.000 0.138 0.000 0.787 133 A HN 0.207 nan 8.150 nan 0.000 0.465 134 Y N 0.564 120.887 120.300 0.039 0.000 2.256 134 Y HA -0.127 4.424 4.550 0.002 0.000 0.288 134 Y C 1.519 177.389 175.900 -0.049 0.000 1.155 134 Y CA 1.732 59.826 58.100 -0.009 0.000 1.203 134 Y CB -0.224 38.201 38.460 -0.060 0.000 0.980 134 Y HN 0.252 nan 8.280 nan 0.000 0.530 135 L N 0.122 121.220 121.223 -0.209 0.000 2.599 135 L HA 0.282 4.624 4.340 0.002 0.000 0.230 135 L C 0.854 177.852 176.870 0.213 0.000 1.141 135 L CA 0.379 55.070 54.840 -0.248 0.000 0.877 135 L CB -0.756 40.965 42.059 -0.563 0.000 1.009 135 L HN 0.400 nan 8.230 nan 0.000 0.447 136 G N -0.706 108.230 108.800 0.227 0.000 2.465 136 G HA2 -0.149 3.812 3.960 0.002 0.000 0.681 136 G HA3 -0.149 3.812 3.960 0.002 0.000 0.681 136 G C 0.440 175.505 174.900 0.276 0.000 1.340 136 G CA -0.243 45.031 45.100 0.290 0.000 0.884 136 G HN 0.045 nan 8.290 nan 0.000 0.650 137 T N -1.369 113.286 114.554 0.167 0.000 2.881 137 T HA -0.108 4.243 4.350 0.002 0.000 0.270 137 T C 2.054 176.807 174.700 0.089 0.000 1.068 137 T CA 2.066 64.237 62.100 0.119 0.000 1.131 137 T CB -0.258 68.655 68.868 0.076 0.000 0.871 137 T HN 1.001 nan 8.240 nan 0.000 0.479 138 E N 1.080 121.307 120.200 0.045 0.000 2.160 138 E HA -0.179 4.172 4.350 0.002 0.000 0.195 138 E C 1.458 177.943 176.600 -0.192 0.000 0.991 138 E CA 1.141 57.472 56.400 -0.115 0.000 0.810 138 E CB -0.738 28.819 29.700 -0.239 0.000 0.742 138 E HN 0.642 nan 8.360 nan 0.000 0.466 139 F N 1.348 121.330 119.950 0.054 0.000 2.789 139 F HA 0.127 4.655 4.527 0.002 0.000 0.300 139 F C 2.687 178.525 175.800 0.063 0.000 1.132 139 F CA 0.281 58.321 58.000 0.065 0.000 1.404 139 F CB -0.070 38.984 39.000 0.090 0.000 1.114 139 F HN -0.011 nan 8.300 nan 0.000 0.584 140 Q N 0.777 120.697 119.800 0.200 0.000 2.045 140 Q HA -0.220 4.121 4.340 0.002 0.000 0.206 140 Q C 0.981 177.046 176.000 0.108 0.000 0.991 140 Q CA 1.832 57.721 55.803 0.143 0.000 0.851 140 Q CB -0.025 28.776 28.738 0.104 0.000 0.911 140 Q HN 0.308 nan 8.270 nan 0.000 0.418 141 N N -1.023 117.723 118.700 0.077 0.000 2.234 141 N HA 0.031 4.772 4.740 0.002 0.000 0.227 141 N C 0.320 175.861 175.510 0.052 0.000 1.151 141 N CA 0.766 53.851 53.050 0.057 0.000 0.865 141 N CB 1.319 39.828 38.487 0.037 0.000 1.066 141 N HN 0.339 nan 8.380 nan 0.000 0.515 142 T N -3.090 111.506 114.554 0.070 0.000 2.975 142 T HA 0.118 4.469 4.350 0.002 0.000 0.261 142 T C 1.547 176.319 174.700 0.119 0.000 0.984 142 T CA -0.177 61.959 62.100 0.059 0.000 0.911 142 T CB 0.005 68.868 68.868 -0.009 0.000 1.127 142 T HN -0.049 nan 8.240 nan 0.000 0.514 143 L N 0.832 122.164 121.223 0.181 0.000 2.141 143 L HA 0.485 4.826 4.340 0.002 0.000 0.209 143 L C 0.185 177.140 176.870 0.142 0.000 1.094 143 L CA 1.318 56.293 54.840 0.225 0.000 0.763 143 L CB -0.300 41.903 42.059 0.239 0.000 0.908 143 L HN 0.338 nan 8.230 nan 0.000 0.437 144 L N -0.246 121.038 121.223 0.100 0.000 2.342 144 L HA 0.385 4.726 4.340 0.002 0.000 0.271 144 L C -0.027 176.875 176.870 0.053 0.000 1.008 144 L CA -0.760 54.121 54.840 0.068 0.000 0.818 144 L CB 1.382 43.474 42.059 0.054 0.000 1.296 144 L HN -0.009 nan 8.230 nan 0.000 0.427 145 N N -0.020 118.705 118.700 0.040 0.000 2.405 145 N HA 0.177 4.919 4.740 0.002 0.000 0.269 145 N C 0.682 176.207 175.510 0.025 0.000 1.249 145 N CA -0.419 52.650 53.050 0.031 0.000 0.974 145 N CB 0.963 39.466 38.487 0.025 0.000 1.204 145 N HN 0.514 nan 8.380 nan 0.000 0.565 146 S N 0.770 116.482 115.700 0.020 0.000 2.353 146 S HA -0.162 4.310 4.470 0.002 0.000 0.222 146 S C 1.489 176.097 174.600 0.014 0.000 1.035 146 S CA 1.333 59.542 58.200 0.017 0.000 1.025 146 S CB -0.472 62.736 63.200 0.014 0.000 0.902 146 S HN 0.664 nan 8.310 nan 0.000 0.440 147 N N 0.857 119.563 118.700 0.011 0.000 2.519 147 N HA -0.005 4.736 4.740 0.002 0.000 0.186 147 N C 1.187 176.701 175.510 0.007 0.000 1.062 147 N CA 1.278 54.332 53.050 0.008 0.000 0.910 147 N CB -0.684 37.806 38.487 0.005 0.000 0.958 147 N HN 0.543 nan 8.380 nan 0.000 0.445 148 G N -0.509 108.297 108.800 0.010 0.000 2.195 148 G HA2 -0.271 3.691 3.960 0.002 0.000 0.224 148 G HA3 -0.271 3.691 3.960 0.002 0.000 0.224 148 G C 0.201 175.104 174.900 0.004 0.000 0.990 148 G CA 0.354 45.459 45.100 0.009 0.000 0.639 148 G HN 0.777 nan 8.290 nan 0.000 0.514 149 T N 0.116 114.670 114.554 0.001 0.000 2.868 149 T HA 0.637 4.988 4.350 0.002 0.000 0.292 149 T C 0.759 175.458 174.700 -0.001 0.000 1.028 149 T CA -0.657 61.438 62.100 -0.010 0.000 1.059 149 T CB 1.545 70.405 68.868 -0.014 0.000 0.991 149 T HN 0.361 nan 8.240 nan 0.000 0.531 150 I N 2.845 123.402 120.570 -0.021 0.000 2.533 150 I HA 0.075 4.247 4.170 0.002 0.000 0.284 150 I C 1.245 177.377 176.117 0.026 0.000 1.109 150 I CA -0.289 61.009 61.300 -0.003 0.000 1.412 150 I CB -0.245 37.713 38.000 -0.069 0.000 1.396 150 I HN 0.836 nan 8.210 nan 0.000 0.543 151 N N 4.966 123.710 118.700 0.074 0.000 2.447 151 N HA -0.074 4.668 4.740 0.002 0.000 0.263 151 N C 0.867 176.459 175.510 0.136 0.000 1.226 151 N CA -0.009 53.096 53.050 0.092 0.000 0.906 151 N CB 0.906 39.455 38.487 0.102 0.000 1.060 151 N HN 0.441 nan 8.380 nan 0.000 0.468 152 K N 1.934 122.404 120.400 0.117 0.000 2.211 152 K HA -0.029 4.293 4.320 0.002 0.000 0.203 152 K C 1.669 178.387 176.600 0.196 0.000 1.050 152 K CA 1.279 57.666 56.287 0.166 0.000 0.945 152 K CB 0.001 32.567 32.500 0.111 0.000 0.732 152 K HN 0.504 nan 8.250 nan 0.000 0.451 153 T N -0.276 114.360 114.554 0.138 0.000 2.851 153 T HA 0.001 4.352 4.350 0.002 0.000 0.262 153 T C 1.677 176.462 174.700 0.143 0.000 1.043 153 T CA 1.107 63.273 62.100 0.110 0.000 1.140 153 T CB -0.173 68.735 68.868 0.066 0.000 0.872 153 T HN 0.323 nan 8.240 nan 0.000 0.446 154 A N 1.035 123.968 122.820 0.188 0.000 1.902 154 A HA -0.029 4.292 4.320 0.002 0.000 0.217 154 A C 1.970 179.782 177.584 0.379 0.000 1.181 154 A CA 1.310 53.520 52.037 0.289 0.000 0.623 154 A CB -0.966 18.219 19.000 0.309 0.000 0.818 154 A HN 0.504 nan 8.150 nan 0.000 0.443 155 F N 1.092 121.135 119.950 0.155 0.000 2.161 155 F HA -0.157 4.371 4.527 0.001 0.000 0.300 155 F C 2.136 177.994 175.800 0.096 0.000 1.089 155 F CA 2.009 60.070 58.000 0.102 0.000 1.282 155 F CB -0.100 38.937 39.000 0.061 0.000 1.010 155 F HN 0.234 nan 8.300 nan 0.000 0.485 156 E N 0.588 120.764 120.200 -0.041 0.000 2.106 156 E HA -0.163 4.188 4.350 0.002 0.000 0.192 156 E C 2.167 178.718 176.600 -0.080 0.000 0.984 156 E CA 1.081 57.391 56.400 -0.149 0.000 0.806 156 E CB -0.320 29.367 29.700 -0.020 0.000 0.750 156 E HN 0.495 nan 8.360 nan 0.000 0.458 157 K N 0.431 120.865 120.400 0.058 0.000 2.211 157 K HA -0.001 4.320 4.320 0.002 0.000 0.203 157 K C 2.033 178.751 176.600 0.198 0.000 1.050 157 K CA 0.879 57.240 56.287 0.125 0.000 0.945 157 K CB 0.033 32.629 32.500 0.159 0.000 0.732 157 K HN 0.006 nan 8.250 nan 0.000 0.451 158 A N 1.715 124.629 122.820 0.156 0.000 1.930 158 A HA -0.113 4.209 4.320 0.002 0.000 0.215 158 A C 1.867 179.439 177.584 -0.019 0.000 1.176 158 A CA 1.105 53.148 52.037 0.009 0.000 0.632 158 A CB -0.125 18.793 19.000 -0.136 0.000 0.819 158 A HN 0.111 nan 8.150 nan 0.000 0.445 159 K N -0.192 120.099 120.400 -0.182 0.000 2.032 159 K HA -0.120 4.201 4.320 0.002 0.000 0.209 159 K C 2.317 178.847 176.600 -0.117 0.000 1.048 159 K CA 1.214 57.386 56.287 -0.193 0.000 0.927 159 K CB -0.331 31.964 32.500 -0.342 0.000 0.712 159 K HN 0.432 nan 8.250 nan 0.000 0.441 160 A N 1.699 124.452 122.820 -0.112 0.000 1.933 160 A HA -0.223 4.098 4.320 0.002 0.000 0.218 160 A C 2.043 179.539 177.584 -0.147 0.000 1.175 160 A CA 1.766 53.742 52.037 -0.102 0.000 0.628 160 A CB -0.349 18.605 19.000 -0.077 0.000 0.814 160 A HN 0.249 nan 8.150 nan 0.000 0.444 161 K N -2.277 117.998 120.400 -0.209 0.000 2.103 161 K HA -0.047 4.275 4.320 0.002 0.000 0.204 161 K C 1.012 177.246 176.600 -0.611 0.000 1.052 161 K CA 1.580 57.583 56.287 -0.472 0.000 0.945 161 K CB -0.122 31.977 32.500 -0.668 0.000 0.722 161 K HN 0.433 nan 8.250 nan 0.000 0.443 162 F N -0.226 119.652 119.950 -0.119 0.000 2.747 162 F HA 0.207 4.735 4.527 0.002 0.000 0.305 162 F C 0.195 175.904 175.800 -0.151 0.000 1.065 162 F CA -0.773 57.141 58.000 -0.144 0.000 1.230 162 F CB 0.042 38.948 39.000 -0.155 0.000 1.027 162 F HN -0.112 nan 8.300 nan 0.000 0.607 163 L N 2.021 123.258 121.223 0.024 0.000 2.499 163 L HA 0.094 4.435 4.340 0.002 0.000 0.273 163 L C 0.893 177.719 176.870 -0.072 0.000 1.195 163 L CA 0.057 54.877 54.840 -0.033 0.000 0.882 163 L CB -0.421 41.608 42.059 -0.050 0.000 1.133 163 L HN 0.393 nan 8.230 nan 0.000 0.483 164 N N 1.931 120.559 118.700 -0.120 0.000 2.725 164 N HA -0.243 4.499 4.740 0.002 0.000 0.249 164 N C -1.032 174.341 175.510 -0.228 0.000 1.103 164 N CA 1.387 54.358 53.050 -0.132 0.000 0.707 164 N CB -0.660 37.850 38.487 0.038 0.000 1.043 164 N HN 0.750 nan 8.380 nan 0.000 0.553 165 K N -0.197 119.979 120.400 -0.373 0.000 2.328 165 K HA 0.344 4.665 4.320 0.002 0.000 0.246 165 K C -0.908 175.517 176.600 -0.292 0.000 0.955 165 K CA -0.952 55.200 56.287 -0.225 0.000 0.817 165 K CB 1.016 33.454 32.500 -0.103 0.000 1.208 165 K HN 0.013 nan 8.250 nan 0.000 0.432 166 D N 1.653 122.018 120.400 -0.058 0.000 2.372 166 D HA 0.117 4.758 4.640 0.002 0.000 0.243 166 D C -0.306 175.888 176.300 -0.177 0.000 1.121 166 D CA 0.294 54.258 54.000 -0.060 0.000 0.898 166 D CB 0.777 41.583 40.800 0.009 0.000 1.202 166 D HN 0.255 nan 8.370 nan 0.000 0.428 167 R N 1.628 121.908 120.500 -0.367 0.000 2.628 167 R HA 0.478 4.820 4.340 0.002 0.000 0.288 167 R C -1.597 174.365 176.300 -0.563 0.000 0.980 167 R CA -0.887 54.937 56.100 -0.460 0.000 0.891 167 R CB 1.029 30.978 30.300 -0.585 0.000 1.188 167 R HN 0.267 nan 8.270 nan 0.000 0.450 168 L N 3.074 124.042 121.223 -0.424 0.000 2.295 168 L HA 0.476 4.817 4.340 0.002 0.000 0.285 168 L C -0.985 175.574 176.870 -0.517 0.000 1.035 168 L CA -0.193 54.361 54.840 -0.477 0.000 0.806 168 L CB 1.508 43.252 42.059 -0.526 0.000 1.214 168 L HN 0.658 nan 8.230 nan 0.000 0.426 169 E N 3.130 123.093 120.200 -0.395 0.000 2.145 169 E HA 0.250 4.601 4.350 0.002 0.000 0.270 169 E C -0.556 175.875 176.600 -0.283 0.000 0.906 169 E CA -0.128 56.132 56.400 -0.234 0.000 0.761 169 E CB 0.794 30.526 29.700 0.053 0.000 1.116 169 E HN 0.538 nan 8.360 nan 0.000 0.408 170 Y N 2.222 122.486 120.300 -0.061 0.000 2.337 170 Y HA 0.226 4.778 4.550 0.002 0.000 0.293 170 Y C 1.488 177.385 175.900 -0.004 0.000 1.123 170 Y CA 0.979 59.061 58.100 -0.031 0.000 1.201 170 Y CB -0.153 38.331 38.460 0.040 0.000 1.011 170 Y HN 0.552 nan 8.280 nan 0.000 0.545 171 G N -1.536 107.360 108.800 0.159 0.000 2.580 171 G HA2 0.245 4.207 3.960 0.002 0.000 0.278 171 G HA3 0.245 4.207 3.960 0.002 0.000 0.278 171 G C -1.157 173.740 174.900 -0.005 0.000 1.212 171 G CA -0.552 44.622 45.100 0.124 0.000 0.939 171 G HN 0.060 nan 8.290 nan 0.000 0.513 172 Y N -1.051 119.359 120.300 0.183 0.000 2.379 172 Y HA 0.313 4.864 4.550 0.002 0.000 0.337 172 Y C 0.927 176.896 175.900 0.115 0.000 1.238 172 Y CA 0.258 58.412 58.100 0.090 0.000 1.405 172 Y CB 0.743 39.188 38.460 -0.026 0.000 1.310 172 Y HN 0.124 nan 8.280 nan 0.000 0.569 173 I N 1.867 122.543 120.570 0.177 0.000 2.354 173 I HA 0.208 4.379 4.170 0.002 0.000 0.286 173 I C -0.558 175.643 176.117 0.141 0.000 1.007 173 I CA -0.447 60.910 61.300 0.095 0.000 1.167 173 I CB 1.036 38.969 38.000 -0.112 0.000 1.320 173 I HN 0.485 nan 8.210 nan 0.000 0.458 174 S N 4.574 120.407 115.700 0.222 0.000 2.474 174 S HA 0.440 4.912 4.470 0.002 0.000 0.276 174 S C 0.348 175.092 174.600 0.241 0.000 1.227 174 S CA -0.575 57.784 58.200 0.265 0.000 1.050 174 S CB 0.830 64.228 63.200 0.331 0.000 0.939 174 S HN 0.787 nan 8.310 nan 0.000 0.490 175 T N -0.148 114.560 114.554 0.257 0.000 2.858 175 T HA 0.783 5.134 4.350 0.002 0.000 0.285 175 T C -0.340 174.614 174.700 0.423 0.000 1.052 175 T CA -0.851 61.431 62.100 0.303 0.000 1.009 175 T CB 1.790 70.786 68.868 0.214 0.000 1.241 175 T HN 0.404 nan 8.240 nan 0.000 0.542 176 S N -1.037 114.971 115.700 0.513 0.000 2.570 176 S HA 0.518 4.989 4.470 0.002 0.000 0.286 176 S C 0.733 175.600 174.600 0.446 0.000 1.099 176 S CA -0.974 57.487 58.200 0.436 0.000 0.913 176 S CB 1.145 64.600 63.200 0.425 0.000 1.085 176 S HN 0.712 nan 8.310 nan 0.000 0.480 177 L N 2.049 123.486 121.223 0.356 0.000 2.456 177 L HA 0.136 4.477 4.340 0.002 0.000 0.224 177 L C 0.541 177.656 176.870 0.408 0.000 1.148 177 L CA 0.918 55.974 54.840 0.359 0.000 0.825 177 L CB -0.258 41.903 42.059 0.170 0.000 0.937 177 L HN 0.522 nan 8.230 nan 0.000 0.450 178 M N -1.974 117.777 119.600 0.252 0.000 2.664 178 M HA 0.216 4.697 4.480 0.002 0.000 0.279 178 M C -0.541 175.602 176.300 -0.261 0.000 1.275 178 M CA -0.708 54.522 55.300 -0.116 0.000 0.829 178 M CB 1.774 34.329 32.600 -0.075 0.000 1.727 178 M HN -0.298 nan 8.290 nan 0.000 0.459 179 N N 1.850 120.167 118.700 -0.639 0.000 2.895 179 N HA 0.271 5.012 4.740 0.002 0.000 0.277 179 N C -0.930 174.535 175.510 -0.076 0.000 1.185 179 N CA -0.299 52.595 53.050 -0.261 0.000 1.106 179 N CB -0.260 38.011 38.487 -0.359 0.000 1.422 179 N HN 0.503 nan 8.380 nan 0.000 0.521 180 V N 0.604 120.512 119.914 -0.011 0.000 3.264 180 V HA 0.210 4.331 4.120 0.002 0.000 0.304 180 V C 1.598 177.631 176.094 -0.102 0.000 1.086 180 V CA 0.105 62.347 62.300 -0.096 0.000 1.090 180 V CB 0.588 32.309 31.823 -0.169 0.000 1.112 180 V HN 0.513 nan 8.190 nan 0.000 0.472 181 S N 1.065 116.701 115.700 -0.107 0.000 2.419 181 S HA -0.121 4.351 4.470 0.002 0.000 0.233 181 S C 1.868 176.414 174.600 -0.090 0.000 1.016 181 S CA 1.165 59.320 58.200 -0.076 0.000 0.974 181 S CB -0.904 62.257 63.200 -0.066 0.000 0.786 181 S HN 1.589 nan 8.310 nan 0.000 0.492 182 A N 0.561 123.263 122.820 -0.196 0.000 2.019 182 A HA 0.158 4.479 4.320 0.002 0.000 0.219 182 A C 1.730 179.261 177.584 -0.088 0.000 1.164 182 A CA 1.162 53.069 52.037 -0.217 0.000 0.644 182 A CB -0.681 18.086 19.000 -0.388 0.000 0.805 182 A HN 0.556 nan 8.150 nan 0.000 0.449 183 F N -0.874 119.071 119.950 -0.009 0.000 2.437 183 F HA 0.295 4.823 4.527 0.002 0.000 0.288 183 F C 2.665 178.452 175.800 -0.022 0.000 1.085 183 F CA -0.238 57.755 58.000 -0.011 0.000 1.430 183 F CB -1.079 37.920 39.000 -0.002 0.000 1.120 183 F HN 0.209 nan 8.300 nan 0.000 0.556 184 A N 0.437 123.349 122.820 0.154 0.000 1.978 184 A HA -0.094 4.228 4.320 0.002 0.000 0.220 184 A C 2.461 180.073 177.584 0.047 0.000 1.170 184 A CA 1.821 53.902 52.037 0.072 0.000 0.636 184 A CB -1.542 17.472 19.000 0.022 0.000 0.810 184 A HN 0.374 nan 8.150 nan 0.000 0.448 185 G N -0.925 107.903 108.800 0.046 0.000 2.776 185 G HA2 0.052 4.013 3.960 0.002 0.000 0.209 185 G HA3 0.052 4.013 3.960 0.002 0.000 0.209 185 G C 0.864 175.785 174.900 0.036 0.000 1.145 185 G CA -0.253 44.866 45.100 0.032 0.000 0.791 185 G HN 0.509 nan 8.290 nan 0.000 0.530 186 R N 0.030 120.559 120.500 0.049 0.000 2.500 186 R HA 0.234 4.575 4.340 0.002 0.000 0.277 186 R C -1.473 174.833 176.300 0.011 0.000 1.026 186 R CA -1.695 54.426 56.100 0.036 0.000 1.058 186 R CB 1.163 31.490 30.300 0.044 0.000 1.078 186 R HN -0.040 nan 8.270 nan 0.000 0.509 187 P HA -0.015 nan 4.420 nan 0.000 0.225 187 P C 0.081 177.371 177.300 -0.017 0.000 1.156 187 P CA 1.189 64.290 63.100 0.003 0.000 0.787 187 P CB 0.420 32.135 31.700 0.024 0.000 0.802 188 I N 0.897 121.444 120.570 -0.038 0.000 2.389 188 I HA 0.279 4.451 4.170 0.002 0.000 0.288 188 I C -0.055 175.978 176.117 -0.141 0.000 0.999 188 I CA -0.992 60.263 61.300 -0.076 0.000 1.129 188 I CB 1.874 39.835 38.000 -0.065 0.000 1.288 188 I HN -0.278 nan 8.210 nan 0.000 0.444 189 I N 4.984 125.478 120.570 -0.128 0.000 2.377 189 I HA 0.398 4.570 4.170 0.002 0.000 0.293 189 I C 0.085 176.069 176.117 -0.222 0.000 0.987 189 I CA -0.287 60.922 61.300 -0.151 0.000 1.185 189 I CB 1.702 39.670 38.000 -0.053 0.000 1.341 189 I HN 0.482 nan 8.210 nan 0.000 0.455 190 T N 6.454 120.799 114.554 -0.348 0.000 2.824 190 T HA 0.400 4.751 4.350 0.002 0.000 0.282 190 T C -0.082 174.244 174.700 -0.623 0.000 0.993 190 T CA -0.812 60.949 62.100 -0.566 0.000 0.967 190 T CB 1.557 69.898 68.868 -0.878 0.000 0.960 190 T HN 0.346 nan 8.240 nan 0.000 0.441 191 K N 2.906 122.932 120.400 -0.623 0.000 2.367 191 K HA 0.418 4.740 4.320 0.002 0.000 0.263 191 K C -1.110 175.094 176.600 -0.660 0.000 1.000 191 K CA -0.509 55.391 56.287 -0.646 0.000 0.891 191 K CB 0.926 33.161 32.500 -0.441 0.000 1.117 191 K HN 0.406 nan 8.250 nan 0.000 0.443 192 F N 2.241 121.938 119.950 -0.422 0.000 2.410 192 F HA 0.258 4.786 4.527 0.003 0.000 0.349 192 F C 0.692 176.296 175.800 -0.327 0.000 1.117 192 F CA -0.675 57.124 58.000 -0.334 0.000 1.104 192 F CB 1.032 39.856 39.000 -0.292 0.000 1.122 192 F HN 0.120 nan 8.300 nan 0.000 0.483 193 K N 3.329 123.632 120.400 -0.162 0.000 2.263 193 K HA 0.459 4.780 4.320 0.002 0.000 0.282 193 K C -1.046 175.506 176.600 -0.080 0.000 1.089 193 K CA -0.385 55.639 56.287 -0.437 0.000 0.907 193 K CB 1.118 33.067 32.500 -0.919 0.000 1.148 193 K HN 0.334 nan 8.250 nan 0.000 0.470 194 V N 3.015 123.019 119.914 0.150 0.000 2.357 194 V HA 0.321 4.443 4.120 0.002 0.000 0.284 194 V C 0.188 176.488 176.094 0.343 0.000 1.018 194 V CA -0.994 61.434 62.300 0.213 0.000 0.841 194 V CB 1.285 33.194 31.823 0.142 0.000 0.991 194 V HN 0.840 nan 8.190 nan 0.000 0.437 195 A N 4.545 127.533 122.820 0.280 0.000 2.371 195 A HA 0.405 4.726 4.320 0.002 0.000 0.257 195 A C 0.443 178.093 177.584 0.110 0.000 1.089 195 A CA -0.320 51.828 52.037 0.184 0.000 0.794 195 A CB 0.177 19.263 19.000 0.143 0.000 1.029 195 A HN 0.888 nan 8.150 nan 0.000 0.488 196 K N 0.833 121.263 120.400 0.050 0.000 2.543 196 K HA 0.141 4.463 4.320 0.002 0.000 0.279 196 K C 1.198 177.842 176.600 0.073 0.000 1.001 196 K CA 1.449 57.776 56.287 0.066 0.000 1.088 196 K CB -0.250 32.265 32.500 0.025 0.000 0.863 196 K HN 1.766 nan 8.250 nan 0.000 0.488 197 G N 2.177 111.031 108.800 0.091 0.000 2.176 197 G HA2 -0.252 3.709 3.960 0.002 0.000 0.253 197 G HA3 -0.252 3.709 3.960 0.002 0.000 0.253 197 G C -0.116 174.833 174.900 0.082 0.000 0.979 197 G CA 0.282 45.429 45.100 0.078 0.000 0.641 197 G HN 0.649 nan 8.290 nan 0.000 0.530 198 S N 0.628 116.385 115.700 0.095 0.000 2.592 198 S HA 0.461 4.932 4.470 0.002 0.000 0.271 198 S C 0.512 175.170 174.600 0.098 0.000 1.326 198 S CA -0.359 57.891 58.200 0.082 0.000 1.024 198 S CB 1.155 64.405 63.200 0.083 0.000 0.921 198 S HN 0.428 nan 8.310 nan 0.000 0.527 199 K N 1.702 122.141 120.400 0.065 0.000 2.412 199 K HA 0.440 4.761 4.320 0.002 0.000 0.284 199 K C -0.371 176.307 176.600 0.131 0.000 1.046 199 K CA 0.063 56.413 56.287 0.104 0.000 0.999 199 K CB 0.348 32.840 32.500 -0.013 0.000 0.941 199 K HN 0.665 nan 8.250 nan 0.000 0.474 200 A N 2.165 125.148 122.820 0.272 0.000 2.549 200 A HA 0.496 4.817 4.320 0.002 0.000 0.306 200 A C -0.745 177.018 177.584 0.299 0.000 1.053 200 A CA -0.641 51.572 52.037 0.294 0.000 0.892 200 A CB 1.173 20.323 19.000 0.250 0.000 1.329 200 A HN 0.700 nan 8.150 nan 0.000 0.388 201 G N 0.554 109.532 108.800 0.297 0.000 2.530 201 G HA2 0.540 4.501 3.960 0.002 0.000 0.316 201 G HA3 0.540 4.501 3.960 0.002 0.000 0.316 201 G C -1.117 173.993 174.900 0.350 0.000 1.298 201 G CA -0.529 44.686 45.100 0.191 0.000 0.948 201 G HN 1.006 nan 8.290 nan 0.000 0.486 202 Y N 4.132 124.664 120.300 0.385 0.000 2.504 202 Y HA 0.367 4.919 4.550 0.002 0.000 0.351 202 Y C 1.320 177.364 175.900 0.239 0.000 0.988 202 Y CA -0.855 57.420 58.100 0.292 0.000 1.239 202 Y CB 0.785 39.394 38.460 0.248 0.000 1.128 202 Y HN 0.511 nan 8.280 nan 0.000 0.525 203 I N 0.294 120.753 120.570 -0.186 0.000 4.082 203 I HA 0.198 4.369 4.170 0.002 0.000 0.337 203 I C 0.853 176.795 176.117 -0.292 0.000 1.352 203 I CA 0.034 61.250 61.300 -0.140 0.000 1.097 203 I CB 0.282 38.256 38.000 -0.043 0.000 1.048 203 I HN 0.323 nan 8.210 nan 0.000 0.393 204 D N 3.387 123.468 120.400 -0.533 0.000 2.133 204 D HA -0.117 4.524 4.640 0.002 0.000 0.195 204 D C -0.425 175.673 176.300 -0.337 0.000 0.997 204 D CA 1.733 55.488 54.000 -0.408 0.000 0.840 204 D CB -1.440 39.091 40.800 -0.448 0.000 0.947 204 D HN 0.375 nan 8.370 nan 0.000 0.452 205 P HA 0.036 nan 4.420 nan 0.000 0.230 205 P C 1.326 178.335 177.300 -0.485 0.000 1.158 205 P CA 0.642 63.433 63.100 -0.516 0.000 0.769 205 P CB 0.083 31.222 31.700 -0.936 0.000 0.807 206 I N -2.577 117.774 120.570 -0.364 0.000 2.731 206 I HA 0.030 4.201 4.170 0.002 0.000 0.260 206 I C 0.843 176.881 176.117 -0.132 0.000 1.138 206 I CA 0.619 61.815 61.300 -0.173 0.000 1.461 206 I CB 0.209 38.178 38.000 -0.052 0.000 1.128 206 I HN -0.134 nan 8.210 nan 0.000 0.438 207 S N 0.004 115.609 115.700 -0.158 0.000 2.668 207 S HA 0.563 5.035 4.470 0.002 0.000 0.277 207 S C 0.467 174.923 174.600 -0.240 0.000 1.170 207 S CA -0.381 57.722 58.200 -0.163 0.000 0.994 207 S CB 1.618 64.799 63.200 -0.031 0.000 1.051 207 S HN 0.192 nan 8.310 nan 0.000 0.484 208 A N 3.950 126.531 122.820 -0.399 0.000 2.178 208 A HA 0.125 4.446 4.320 0.002 0.000 0.218 208 A C 1.035 178.404 177.584 -0.358 0.000 1.157 208 A CA 1.067 52.859 52.037 -0.407 0.000 0.689 208 A CB -0.740 17.972 19.000 -0.480 0.000 0.787 208 A HN 0.854 nan 8.150 nan 0.000 0.465 209 F N 0.000 119.917 119.950 -0.055 0.000 2.789 209 F HA 0.310 4.838 4.527 0.002 0.000 0.300 209 F C 1.605 177.373 175.800 -0.054 0.000 1.132 209 F CA -0.098 57.870 58.000 -0.052 0.000 1.404 209 F CB -0.062 38.910 39.000 -0.047 0.000 1.114 209 F HN 0.192 nan 8.300 nan 0.000 0.584 210 A N 1.133 123.986 122.820 0.055 0.000 2.483 210 A HA 0.427 4.748 4.320 0.002 0.000 0.238 210 A C 1.015 178.589 177.584 -0.017 0.000 1.070 210 A CA 0.190 52.236 52.037 0.015 0.000 0.770 210 A CB -0.361 18.605 19.000 -0.057 0.000 1.008 210 A HN 0.311 nan 8.150 nan 0.000 0.497 211 G N 0.048 108.839 108.800 -0.014 0.000 2.699 211 G HA2 0.357 4.318 3.960 0.002 0.000 0.246 211 G HA3 0.357 4.318 3.960 0.002 0.000 0.246 211 G C 0.238 175.086 174.900 -0.086 0.000 1.219 211 G CA -0.260 44.803 45.100 -0.063 0.000 0.866 211 G HN 0.969 nan 8.290 nan 0.000 0.572 212 Q N -0.305 119.428 119.800 -0.112 0.000 2.271 212 Q HA 0.216 4.557 4.340 0.002 0.000 0.273 212 Q C 0.554 176.531 176.000 -0.040 0.000 1.051 212 Q CA -0.234 55.518 55.803 -0.085 0.000 0.901 212 Q CB -0.051 28.629 28.738 -0.096 0.000 1.174 212 Q HN 0.504 nan 8.270 nan 0.000 0.385 213 L N 2.741 123.960 121.223 -0.006 0.000 3.737 213 L HA -0.268 4.073 4.340 0.002 0.000 0.418 213 L C 0.119 177.054 176.870 0.109 0.000 1.216 213 L CA 0.524 55.433 54.840 0.116 0.000 0.915 213 L CB -1.581 40.577 42.059 0.164 0.000 1.834 213 L HN 0.729 nan 8.230 nan 0.000 0.943 214 E N 1.279 121.464 120.200 -0.025 0.000 2.376 214 E HA 0.229 4.580 4.350 0.002 0.000 0.266 214 E C 0.125 176.792 176.600 0.110 0.000 1.009 214 E CA -0.195 56.243 56.400 0.063 0.000 0.902 214 E CB 0.556 30.276 29.700 0.033 0.000 0.972 214 E HN 0.134 nan 8.360 nan 0.000 0.439 215 M N 5.292 125.030 119.600 0.230 0.000 2.167 215 M HA 0.262 4.743 4.480 0.002 0.000 0.333 215 M C -0.896 175.539 176.300 0.225 0.000 1.030 215 M CA -1.024 54.440 55.300 0.272 0.000 0.963 215 M CB 1.065 33.865 32.600 0.333 0.000 1.589 215 M HN 0.506 nan 8.290 nan 0.000 0.431 216 L N 5.087 126.443 121.223 0.221 0.000 2.289 216 L HA 0.592 4.934 4.340 0.002 0.000 0.285 216 L C -1.114 175.939 176.870 0.305 0.000 1.049 216 L CA -0.073 54.904 54.840 0.228 0.000 0.804 216 L CB 0.779 42.933 42.059 0.158 0.000 1.195 216 L HN 0.626 nan 8.230 nan 0.000 0.428 217 L N 6.513 127.825 121.223 0.148 0.000 2.334 217 L HA 0.624 4.966 4.340 0.002 0.000 0.272 217 L C -2.060 174.657 176.870 -0.255 0.000 1.020 217 L CA -2.052 52.747 54.840 -0.069 0.000 0.812 217 L CB 1.665 43.628 42.059 -0.159 0.000 1.264 217 L HN 0.506 nan 8.230 nan 0.000 0.439 218 P HA 0.059 nan 4.420 nan 0.000 0.270 218 P C -1.011 176.087 177.300 -0.337 0.000 1.223 218 P CA -0.428 62.187 63.100 -0.810 0.000 0.785 218 P CB 0.512 31.657 31.700 -0.925 0.000 0.923 219 R N 0.938 121.186 120.500 -0.420 0.000 2.707 219 R HA 0.100 4.441 4.340 0.002 0.000 0.270 219 R C -0.094 176.125 176.300 -0.134 0.000 1.083 219 R CA -0.244 55.578 56.100 -0.463 0.000 1.182 219 R CB -0.525 29.217 30.300 -0.929 0.000 1.084 219 R HN 0.540 nan 8.270 nan 0.000 0.528 220 H N -1.322 117.647 119.070 -0.170 0.000 2.791 220 H HA -0.142 4.415 4.556 0.002 0.000 0.302 220 H C -1.170 174.091 175.328 -0.112 0.000 1.198 220 H CA 1.022 57.010 56.048 -0.099 0.000 1.145 220 H CB -1.194 28.538 29.762 -0.050 0.000 1.385 220 H HN 0.638 nan 8.280 nan 0.000 0.409 221 S N -0.075 115.557 115.700 -0.112 0.000 2.578 221 S HA 0.555 5.026 4.470 0.002 0.000 0.283 221 S C 0.401 174.945 174.600 -0.093 0.000 1.195 221 S CA -0.368 57.783 58.200 -0.082 0.000 1.050 221 S CB 1.910 65.063 63.200 -0.078 0.000 1.012 221 S HN 0.353 nan 8.310 nan 0.000 0.511 222 T N 2.967 117.485 114.554 -0.059 0.000 2.823 222 T HA 0.609 4.960 4.350 0.002 0.000 0.279 222 T C -1.071 173.655 174.700 0.043 0.000 0.998 222 T CA -0.449 61.590 62.100 -0.102 0.000 0.994 222 T CB 0.471 69.283 68.868 -0.094 0.000 0.960 222 T HN 0.581 nan 8.240 nan 0.000 0.448 223 Y N -0.170 120.137 120.300 0.011 0.000 2.553 223 Y HA 0.733 5.284 4.550 0.002 0.000 0.347 223 Y C -0.691 175.276 175.900 0.112 0.000 1.019 223 Y CA -1.541 56.606 58.100 0.078 0.000 1.032 223 Y CB 0.994 39.538 38.460 0.140 0.000 1.284 223 Y HN 0.687 nan 8.280 nan 0.000 0.466 224 H N 2.400 121.579 119.070 0.182 0.000 2.467 224 H HA 0.557 5.114 4.556 0.002 0.000 0.326 224 H C -1.117 174.301 175.328 0.149 0.000 1.094 224 H CA -0.771 55.334 56.048 0.093 0.000 1.253 224 H CB 0.961 30.755 29.762 0.054 0.000 1.439 224 H HN 0.798 nan 8.280 nan 0.000 0.479 225 I N 5.627 126.076 120.570 -0.201 0.000 2.322 225 I HA 0.012 4.183 4.170 0.002 0.000 0.292 225 I C 0.293 176.339 176.117 -0.118 0.000 1.060 225 I CA -0.062 61.193 61.300 -0.077 0.000 1.309 225 I CB 1.007 38.981 38.000 -0.043 0.000 1.415 225 I HN 0.761 nan 8.210 nan 0.000 0.492 226 D N 3.718 124.126 120.400 0.013 0.000 2.240 226 D HA -0.008 4.633 4.640 0.002 0.000 0.206 226 D C 0.325 176.636 176.300 0.019 0.000 0.963 226 D CA 1.070 55.108 54.000 0.064 0.000 0.863 226 D CB 0.322 41.164 40.800 0.069 0.000 0.973 226 D HN 0.532 nan 8.370 nan 0.000 0.501 227 D N -0.440 119.957 120.400 -0.006 0.000 2.717 227 D HA 0.290 4.931 4.640 0.002 0.000 0.223 227 D C -1.470 174.835 176.300 0.009 0.000 1.240 227 D CA -0.468 53.534 54.000 0.004 0.000 0.801 227 D CB 1.512 42.315 40.800 0.004 0.000 1.556 227 D HN -0.236 nan 8.370 nan 0.000 0.462 228 M N 2.905 122.535 119.600 0.049 0.000 2.165 228 M HA 0.456 4.937 4.480 0.002 0.000 0.283 228 M C -0.637 175.822 176.300 0.266 0.000 0.978 228 M CA -0.638 54.735 55.300 0.121 0.000 0.948 228 M CB 2.536 35.192 32.600 0.094 0.000 1.599 228 M HN 0.451 nan 8.290 nan 0.000 0.450 229 R N 2.636 123.277 120.500 0.235 0.000 2.707 229 R HA 0.808 5.149 4.340 0.002 0.000 0.272 229 R C -1.723 174.542 176.300 -0.058 0.000 1.011 229 R CA -1.021 55.193 56.100 0.191 0.000 0.893 229 R CB 1.625 31.980 30.300 0.091 0.000 1.233 229 R HN 0.614 nan 8.270 nan 0.000 0.464 230 L N 1.830 122.885 121.223 -0.280 0.000 2.464 230 L HA 0.241 4.582 4.340 0.002 0.000 0.264 230 L C 0.796 177.568 176.870 -0.163 0.000 1.199 230 L CA -0.497 54.131 54.840 -0.354 0.000 0.818 230 L CB 1.214 42.997 42.059 -0.460 0.000 1.102 230 L HN 0.910 nan 8.230 nan 0.000 0.473 231 S N 0.244 115.863 115.700 -0.136 0.000 2.608 231 S HA 0.107 4.578 4.470 0.002 0.000 0.261 231 S C 1.133 175.692 174.600 -0.069 0.000 1.314 231 S CA -0.520 57.633 58.200 -0.080 0.000 0.992 231 S CB 1.341 64.502 63.200 -0.064 0.000 0.935 231 S HN 0.596 nan 8.310 nan 0.000 0.564 232 S N 1.598 117.271 115.700 -0.045 0.000 2.372 232 S HA -0.173 4.298 4.470 0.002 0.000 0.227 232 S C 1.509 176.086 174.600 -0.038 0.000 1.044 232 S CA 1.834 60.013 58.200 -0.036 0.000 1.050 232 S CB -0.709 62.476 63.200 -0.024 0.000 0.901 232 S HN 0.966 nan 8.310 nan 0.000 0.447 233 D N -0.372 120.005 120.400 -0.039 0.000 2.340 233 D HA 0.187 4.828 4.640 0.002 0.000 0.220 233 D C 1.181 177.453 176.300 -0.046 0.000 1.039 233 D CA 0.812 54.791 54.000 -0.035 0.000 0.866 233 D CB -0.652 40.131 40.800 -0.027 0.000 0.913 233 D HN 0.432 nan 8.370 nan 0.000 0.523 234 G N 1.097 109.856 108.800 -0.069 0.000 2.155 234 G HA2 -0.370 3.591 3.960 0.002 0.000 0.257 234 G HA3 -0.370 3.591 3.960 0.002 0.000 0.257 234 G C 0.881 175.731 174.900 -0.083 0.000 0.983 234 G CA 0.546 45.590 45.100 -0.093 0.000 0.676 234 G HN 0.477 nan 8.290 nan 0.000 0.528 235 K N -0.584 119.778 120.400 -0.062 0.000 2.374 235 K HA 0.214 4.535 4.320 0.002 0.000 0.196 235 K C 0.863 177.435 176.600 -0.046 0.000 1.023 235 K CA 0.321 56.581 56.287 -0.044 0.000 1.103 235 K CB 0.461 32.945 32.500 -0.026 0.000 0.848 235 K HN 0.519 nan 8.250 nan 0.000 0.528 236 Q N 0.438 120.195 119.800 -0.072 0.000 2.377 236 Q HA 0.407 4.748 4.340 0.002 0.000 0.279 236 Q C -1.242 174.694 176.000 -0.105 0.000 1.049 236 Q CA -0.608 55.155 55.803 -0.066 0.000 0.825 236 Q CB 2.674 31.383 28.738 -0.049 0.000 1.401 236 Q HN 0.056 nan 8.270 nan 0.000 0.404 237 I N 2.780 123.305 120.570 -0.075 0.000 2.315 237 I HA 0.255 4.426 4.170 0.002 0.000 0.291 237 I C -0.425 175.667 176.117 -0.042 0.000 1.006 237 I CA -0.588 60.678 61.300 -0.056 0.000 1.265 237 I CB 0.757 38.785 38.000 0.047 0.000 1.387 237 I HN 0.340 nan 8.210 nan 0.000 0.475 238 I N 7.725 128.273 120.570 -0.038 0.000 2.315 238 I HA 0.393 4.564 4.170 0.002 0.000 0.291 238 I C 0.079 176.170 176.117 -0.042 0.000 1.006 238 I CA -0.342 60.930 61.300 -0.046 0.000 1.265 238 I CB 0.858 38.837 38.000 -0.035 0.000 1.387 238 I HN 0.411 nan 8.210 nan 0.000 0.475 239 I N 5.434 125.940 120.570 -0.107 0.000 2.433 239 I HA 0.313 4.484 4.170 0.002 0.000 0.292 239 I C -0.026 175.963 176.117 -0.214 0.000 1.001 239 I CA -0.337 60.885 61.300 -0.130 0.000 1.119 239 I CB 2.166 40.073 38.000 -0.155 0.000 1.289 239 I HN 0.458 nan 8.210 nan 0.000 0.438 240 T N 5.329 119.786 114.554 -0.162 0.000 2.779 240 T HA 0.739 5.090 4.350 0.002 0.000 0.280 240 T C -0.346 174.260 174.700 -0.155 0.000 0.987 240 T CA -0.528 61.456 62.100 -0.193 0.000 0.966 240 T CB 1.563 70.354 68.868 -0.128 0.000 0.933 240 T HN 0.691 nan 8.240 nan 0.000 0.442 241 A N 2.526 125.226 122.820 -0.200 0.000 2.498 241 A HA 0.806 5.128 4.320 0.002 0.000 0.298 241 A C -0.244 177.359 177.584 0.032 0.000 1.075 241 A CA -0.835 51.185 52.037 -0.028 0.000 0.714 241 A CB 1.504 20.513 19.000 0.015 0.000 1.299 241 A HN 0.619 nan 8.150 nan 0.000 0.407 242 T N 2.335 116.969 114.554 0.135 0.000 2.756 242 T HA 0.432 4.784 4.350 0.002 0.000 0.290 242 T C -0.080 174.735 174.700 0.191 0.000 0.985 242 T CA -0.122 62.037 62.100 0.099 0.000 0.955 242 T CB 0.516 69.431 68.868 0.079 0.000 0.930 242 T HN 0.622 nan 8.240 nan 0.000 0.451 243 M N 4.980 124.669 119.600 0.147 0.000 2.200 243 M HA 0.472 4.953 4.480 0.002 0.000 0.355 243 M C -0.568 175.791 176.300 0.098 0.000 1.283 243 M CA 0.194 55.566 55.300 0.119 0.000 1.124 243 M CB -0.107 32.493 32.600 0.000 0.000 1.625 243 M HN 0.604 nan 8.290 nan 0.000 0.463 244 M N 2.117 121.772 119.600 0.092 0.000 2.840 244 M HA 0.684 5.165 4.480 0.002 0.000 0.283 244 M C 0.751 177.064 176.300 0.022 0.000 1.136 244 M CA -0.666 54.668 55.300 0.055 0.000 0.857 244 M CB 0.864 33.496 32.600 0.052 0.000 1.644 244 M HN 0.785 nan 8.290 nan 0.000 0.520 245 G N -0.204 108.603 108.800 0.011 0.000 2.683 245 G HA2 0.296 4.258 3.960 0.002 0.000 0.260 245 G HA3 0.296 4.258 3.960 0.002 0.000 0.260 245 G C -0.536 174.348 174.900 -0.026 0.000 1.238 245 G CA -0.323 44.772 45.100 -0.008 0.000 0.934 245 G HN 0.595 nan 8.290 nan 0.000 0.534 246 T N -1.634 112.893 114.554 -0.045 0.000 2.922 246 T HA 0.464 4.815 4.350 0.002 0.000 0.285 246 T C 1.245 175.947 174.700 0.004 0.000 1.005 246 T CA 0.307 62.385 62.100 -0.036 0.000 1.061 246 T CB 1.190 70.001 68.868 -0.095 0.000 1.007 246 T HN 0.795 nan 8.240 nan 0.000 0.502 247 A N 4.041 126.895 122.820 0.057 0.000 2.251 247 A HA 0.387 4.709 4.320 0.002 0.000 0.209 247 A C 0.707 178.290 177.584 -0.002 0.000 1.187 247 A CA 0.071 52.139 52.037 0.052 0.000 0.823 247 A CB -0.404 18.677 19.000 0.135 0.000 0.846 247 A HN 0.773 nan 8.150 nan 0.000 0.486 248 I N 1.641 122.202 120.570 -0.016 0.000 2.371 248 I HA 0.215 4.386 4.170 0.002 0.000 0.282 248 I C -0.870 175.244 176.117 -0.006 0.000 1.031 248 I CA -0.372 60.907 61.300 -0.034 0.000 1.180 248 I CB 0.939 38.909 38.000 -0.051 0.000 1.336 248 I HN 0.106 nan 8.210 nan 0.000 0.467 249 N N 7.649 126.349 118.700 -0.000 0.000 2.841 249 N HA 0.332 5.073 4.740 0.002 0.000 0.257 249 N C -2.439 173.082 175.510 0.019 0.000 1.396 249 N CA -0.981 52.078 53.050 0.014 0.000 0.823 249 N CB 1.177 39.669 38.487 0.010 0.000 1.162 249 N HN 0.335 nan 8.380 nan 0.000 0.503 250 P HA 0.229 nan 4.420 nan 0.000 0.274 250 P C 0.456 177.772 177.300 0.026 0.000 1.231 250 P CA -0.168 62.948 63.100 0.028 0.000 0.790 250 P CB 1.718 33.442 31.700 0.040 0.000 0.951 251 K N 0.000 120.411 120.400 0.019 0.000 2.780 251 K HA 0.000 4.321 4.320 0.002 0.000 0.191 251 K CA 0.000 56.297 56.287 0.017 0.000 0.838 251 K CB 0.000 32.507 32.500 0.012 0.000 1.064 251 K HN 0.000 nan 8.250 nan 0.000 0.543