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 1em9_1_B DATA FIRST_RESID 1 DATA SEQUENCE PVVIKXXXPA WTPLEPKLIT RLADTVRTKG LRSPITMAEV EALMSSPLLP DATA SEQUENCE HDVTNLMRVI LGPAPYALWM DAWGVQLQTV IAAATRDPRH PANGQXXXER DATA SEQUENCE TNLNRLKGLA DGMVGNPQGQ AALLRPGELV AITASALQAF REVARLA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.366 177.300 0.110 0.000 1.155 1 P CA 0.000 63.155 63.100 0.092 0.000 0.800 1 P CB 0.000 31.700 31.700 -0.001 0.000 0.726 2 V N 0.340 120.311 119.914 0.096 0.000 2.540 2 V HA 0.705 4.827 4.120 0.002 0.000 0.302 2 V C -0.495 175.623 176.094 0.041 0.000 1.035 2 V CA -0.541 61.818 62.300 0.099 0.000 0.873 2 V CB 1.964 33.860 31.823 0.122 0.000 0.992 2 V HN 0.367 nan 8.190 nan 0.000 0.428 3 V N 5.041 124.970 119.914 0.025 0.000 2.680 3 V HA 0.470 4.592 4.120 0.002 0.000 0.309 3 V C -0.196 175.908 176.094 0.018 0.000 1.052 3 V CA -0.656 61.647 62.300 0.006 0.000 0.908 3 V CB 2.330 34.138 31.823 -0.024 0.000 1.001 3 V HN 0.632 nan 8.190 nan 0.000 0.431 4 I N 3.714 124.292 120.570 0.014 0.000 2.204 4 I HA 0.238 4.409 4.170 0.002 0.000 0.291 4 I C 0.857 176.980 176.117 0.010 0.000 1.153 4 I CA 0.127 61.437 61.300 0.017 0.000 1.546 4 I CB -1.122 36.887 38.000 0.015 0.000 1.490 4 I HN 0.644 nan 8.210 nan 0.000 0.697 10 A N 1.333 124.199 122.820 0.076 0.000 2.430 10 A HA 0.782 5.104 4.320 0.002 0.000 0.300 10 A C -1.543 176.136 177.584 0.159 0.000 1.124 10 A CA -0.794 51.308 52.037 0.108 0.000 0.766 10 A CB 1.541 20.583 19.000 0.069 0.000 1.328 10 A HN 0.584 nan 8.150 nan 0.000 0.424 11 W N 0.959 122.271 121.300 0.020 0.000 2.313 11 W HA 0.627 5.288 4.660 0.003 0.000 0.328 11 W C -0.831 175.705 176.519 0.028 0.000 1.197 11 W CA 0.242 57.606 57.345 0.031 0.000 1.235 11 W CB 1.366 30.847 29.460 0.035 0.000 1.158 11 W HN 0.513 nan 8.180 nan 0.000 0.578 12 T N 8.254 122.241 114.554 -0.944 0.000 2.965 12 T HA 0.234 4.585 4.350 0.002 0.000 0.306 12 T C -2.535 171.456 174.700 -1.182 0.000 0.991 12 T CA -1.033 60.502 62.100 -0.940 0.000 1.001 12 T CB 1.490 70.119 68.868 -0.399 0.000 0.984 12 T HN 0.242 nan 8.240 nan 0.000 0.446 13 P HA 0.131 nan 4.420 nan 0.000 0.269 13 P C -0.330 176.816 177.300 -0.255 0.000 1.217 13 P CA -0.432 62.308 63.100 -0.602 0.000 0.783 13 P CB 0.933 32.405 31.700 -0.380 0.000 0.898 14 L N 1.096 122.274 121.223 -0.075 0.000 2.416 14 L HA 0.105 4.446 4.340 0.002 0.000 0.272 14 L C 1.446 178.268 176.870 -0.081 0.000 1.161 14 L CA -0.121 54.675 54.840 -0.075 0.000 0.845 14 L CB -0.275 41.753 42.059 -0.052 0.000 1.119 14 L HN 0.498 nan 8.230 nan 0.000 0.464 15 E N 5.329 125.477 120.200 -0.086 0.000 2.729 15 E HA -0.105 4.247 4.350 0.002 0.000 0.246 15 E C -1.692 174.872 176.600 -0.060 0.000 0.984 15 E CA -1.024 55.332 56.400 -0.074 0.000 0.951 15 E CB 0.807 30.467 29.700 -0.067 0.000 0.914 15 E HN 0.340 nan 8.360 nan 0.000 0.509 16 P HA -0.243 nan 4.420 nan 0.000 0.216 16 P C 0.936 178.211 177.300 -0.043 0.000 1.154 16 P CA 1.591 64.667 63.100 -0.040 0.000 0.865 16 P CB 0.130 31.812 31.700 -0.030 0.000 0.789 17 K N -0.279 120.096 120.400 -0.042 0.000 2.152 17 K HA -0.139 4.182 4.320 0.002 0.000 0.206 17 K C 1.941 178.514 176.600 -0.045 0.000 1.048 17 K CA 1.143 57.407 56.287 -0.039 0.000 0.933 17 K CB -0.524 31.955 32.500 -0.036 0.000 0.721 17 K HN 0.101 nan 8.250 nan 0.000 0.447 18 L N 0.553 121.745 121.223 -0.051 0.000 2.027 18 L HA -0.158 4.184 4.340 0.002 0.000 0.206 18 L C 2.435 179.264 176.870 -0.068 0.000 1.074 18 L CA 1.043 55.848 54.840 -0.058 0.000 0.745 18 L CB -0.423 41.598 42.059 -0.063 0.000 0.898 18 L HN 0.203 nan 8.230 nan 0.000 0.433 19 I N -0.239 120.289 120.570 -0.071 0.000 2.163 19 I HA -0.307 3.864 4.170 0.002 0.000 0.243 19 I C 2.575 178.648 176.117 -0.074 0.000 1.085 19 I CA 1.700 62.950 61.300 -0.083 0.000 1.347 19 I CB -0.568 37.384 38.000 -0.081 0.000 1.044 19 I HN 0.288 nan 8.210 nan 0.000 0.408 20 T N 0.283 114.802 114.554 -0.058 0.000 2.652 20 T HA -0.268 4.083 4.350 0.002 0.000 0.267 20 T C 1.982 176.654 174.700 -0.046 0.000 1.039 20 T CA 1.698 63.769 62.100 -0.049 0.000 1.153 20 T CB -0.373 68.471 68.868 -0.039 0.000 0.863 20 T HN 0.314 nan 8.240 nan 0.000 0.428 21 R N 0.407 120.879 120.500 -0.045 0.000 2.097 21 R HA -0.131 4.210 4.340 0.002 0.000 0.236 21 R C 2.445 178.718 176.300 -0.045 0.000 1.135 21 R CA 1.609 57.685 56.100 -0.041 0.000 0.934 21 R CB -0.649 29.626 30.300 -0.041 0.000 0.846 21 R HN 0.296 nan 8.270 nan 0.000 0.431 22 L N 0.883 122.070 121.223 -0.061 0.000 2.043 22 L HA -0.134 4.207 4.340 0.002 0.000 0.212 22 L C 2.308 179.143 176.870 -0.057 0.000 1.075 22 L CA 2.285 57.082 54.840 -0.071 0.000 0.752 22 L CB -0.893 41.100 42.059 -0.109 0.000 0.891 22 L HN 0.327 nan 8.230 nan 0.000 0.432 23 A N -0.906 121.878 122.820 -0.060 0.000 1.908 23 A HA -0.240 4.081 4.320 0.002 0.000 0.218 23 A C 2.044 179.611 177.584 -0.029 0.000 1.181 23 A CA 1.971 53.979 52.037 -0.048 0.000 0.627 23 A CB -0.840 18.126 19.000 -0.056 0.000 0.818 23 A HN 0.593 nan 8.150 nan 0.000 0.445 24 D N -0.667 119.716 120.400 -0.028 0.000 2.117 24 D HA -0.097 4.544 4.640 0.002 0.000 0.198 24 D C 2.029 178.323 176.300 -0.010 0.000 0.982 24 D CA 1.860 55.849 54.000 -0.018 0.000 0.828 24 D CB -0.578 40.211 40.800 -0.020 0.000 0.967 24 D HN 0.402 nan 8.370 nan 0.000 0.464 25 T N 1.182 115.728 114.554 -0.012 0.000 2.652 25 T HA -0.124 4.227 4.350 0.002 0.000 0.267 25 T C 2.312 177.020 174.700 0.014 0.000 1.039 25 T CA 0.956 63.055 62.100 -0.002 0.000 1.153 25 T CB -0.482 68.381 68.868 -0.009 0.000 0.863 25 T HN -0.035 nan 8.240 nan 0.000 0.428 26 V N 1.644 121.570 119.914 0.020 0.000 2.453 26 V HA -0.247 3.874 4.120 0.002 0.000 0.252 26 V C 3.068 179.182 176.094 0.033 0.000 1.068 26 V CA 2.437 64.766 62.300 0.048 0.000 1.070 26 V CB -1.128 30.731 31.823 0.059 0.000 0.664 26 V HN 0.609 nan 8.190 nan 0.000 0.461 27 R N -0.496 120.013 120.500 0.016 0.000 2.066 27 R HA -0.085 4.256 4.340 0.002 0.000 0.224 27 R C 2.253 178.559 176.300 0.010 0.000 1.122 27 R CA 1.758 57.865 56.100 0.011 0.000 0.974 27 R CB -1.604 28.697 30.300 0.002 0.000 0.871 27 R HN 0.566 nan 8.270 nan 0.000 0.435 28 T N 1.201 115.759 114.554 0.007 0.000 2.668 28 T HA -0.081 4.271 4.350 0.002 0.000 0.262 28 T C 1.762 176.468 174.700 0.010 0.000 1.045 28 T CA 1.361 63.465 62.100 0.006 0.000 1.152 28 T CB -0.041 68.828 68.868 0.002 0.000 0.864 28 T HN 0.329 nan 8.240 nan 0.000 0.419 29 K N 0.635 121.044 120.400 0.015 0.000 2.067 29 K HA 0.330 4.651 4.320 0.002 0.000 0.203 29 K C 1.379 177.994 176.600 0.025 0.000 1.048 29 K CA 0.793 57.091 56.287 0.019 0.000 0.954 29 K CB -0.550 31.964 32.500 0.023 0.000 0.737 29 K HN 0.540 nan 8.250 nan 0.000 0.444 30 G N -0.233 108.587 108.800 0.034 0.000 2.381 30 G HA2 -0.126 3.835 3.960 0.002 0.000 0.672 30 G HA3 -0.126 3.835 3.960 0.002 0.000 0.672 30 G C 0.222 175.158 174.900 0.059 0.000 1.324 30 G CA -0.494 44.627 45.100 0.036 0.000 0.975 30 G HN 0.043 nan 8.290 nan 0.000 0.593 31 L N -0.308 120.941 121.223 0.043 0.000 2.109 31 L HA 0.062 4.403 4.340 0.002 0.000 0.207 31 L C 3.179 180.066 176.870 0.028 0.000 1.086 31 L CA 1.330 56.193 54.840 0.038 0.000 0.760 31 L CB -0.281 41.752 42.059 -0.043 0.000 0.910 31 L HN 0.609 nan 8.230 nan 0.000 0.437 32 R N -0.477 120.032 120.500 0.015 0.000 2.075 32 R HA -0.013 4.329 4.340 0.002 0.000 0.226 32 R C 1.257 177.586 176.300 0.048 0.000 1.114 32 R CA 0.321 56.432 56.100 0.018 0.000 0.972 32 R CB -0.343 29.961 30.300 0.007 0.000 0.869 32 R HN 0.137 nan 8.270 nan 0.000 0.437 33 S N 1.885 117.614 115.700 0.048 0.000 2.817 33 S HA -0.054 4.418 4.470 0.002 0.000 0.333 33 S C -1.308 173.329 174.600 0.063 0.000 1.227 33 S CA -0.847 57.382 58.200 0.048 0.000 1.027 33 S CB 0.719 63.945 63.200 0.044 0.000 0.732 33 S HN 0.117 nan 8.310 nan 0.000 0.499 34 P HA -0.047 nan 4.420 nan 0.000 0.222 34 P C 1.440 178.764 177.300 0.041 0.000 1.153 34 P CA 0.994 64.123 63.100 0.049 0.000 0.798 34 P CB -0.049 31.671 31.700 0.034 0.000 0.796 35 I N -0.149 120.440 120.570 0.032 0.000 2.226 35 I HA -0.184 3.987 4.170 0.002 0.000 0.245 35 I C 2.310 178.439 176.117 0.020 0.000 1.100 35 I CA 1.660 62.972 61.300 0.020 0.000 1.374 35 I CB -1.449 36.560 38.000 0.015 0.000 1.057 35 I HN -0.033 nan 8.210 nan 0.000 0.413 36 T N 0.662 115.242 114.554 0.043 0.000 2.770 36 T HA -0.160 4.192 4.350 0.002 0.000 0.263 36 T C 1.857 176.585 174.700 0.048 0.000 1.039 36 T CA 1.350 63.482 62.100 0.053 0.000 1.142 36 T CB -0.236 68.704 68.868 0.119 0.000 0.868 36 T HN 0.180 nan 8.240 nan 0.000 0.435 37 M N 1.890 121.558 119.600 0.113 0.000 2.144 37 M HA -0.022 4.459 4.480 0.002 0.000 0.260 37 M C 2.194 178.506 176.300 0.021 0.000 1.067 37 M CA 1.389 56.766 55.300 0.128 0.000 1.095 37 M CB -0.691 31.998 32.600 0.148 0.000 1.365 37 M HN 0.235 nan 8.290 nan 0.000 0.406 38 A N -0.513 122.314 122.820 0.011 0.000 1.898 38 A HA -0.160 4.161 4.320 0.002 0.000 0.216 38 A C 2.033 179.591 177.584 -0.043 0.000 1.181 38 A CA 1.841 53.872 52.037 -0.010 0.000 0.620 38 A CB -0.798 18.201 19.000 -0.002 0.000 0.819 38 A HN 0.663 nan 8.150 nan 0.000 0.442 39 E N -0.254 119.911 120.200 -0.057 0.000 2.208 39 E HA -0.076 4.275 4.350 0.002 0.000 0.193 39 E C 1.945 178.461 176.600 -0.140 0.000 0.988 39 E CA 1.018 57.368 56.400 -0.083 0.000 0.828 39 E CB -0.200 29.455 29.700 -0.076 0.000 0.763 39 E HN 0.428 nan 8.360 nan 0.000 0.478 40 V N 1.739 121.529 119.914 -0.208 0.000 2.270 40 V HA -0.249 3.872 4.120 0.002 0.000 0.245 40 V C 2.050 178.008 176.094 -0.226 0.000 1.043 40 V CA 1.904 63.992 62.300 -0.353 0.000 1.014 40 V CB -0.470 30.926 31.823 -0.712 0.000 0.645 40 V HN 0.216 nan 8.190 nan 0.000 0.447 41 E N 0.574 120.691 120.200 -0.138 0.000 2.051 41 E HA -0.188 4.163 4.350 0.002 0.000 0.192 41 E C 2.340 178.903 176.600 -0.062 0.000 0.991 41 E CA 1.296 57.654 56.400 -0.070 0.000 0.799 41 E CB -0.415 29.270 29.700 -0.025 0.000 0.748 41 E HN 0.571 nan 8.360 nan 0.000 0.449 42 A N 1.315 124.097 122.820 -0.063 0.000 1.917 42 A HA -0.196 4.125 4.320 0.002 0.000 0.219 42 A C 2.166 179.713 177.584 -0.061 0.000 1.182 42 A CA 1.228 53.234 52.037 -0.052 0.000 0.633 42 A CB -0.493 18.477 19.000 -0.049 0.000 0.819 42 A HN 0.212 nan 8.150 nan 0.000 0.448 43 L N -1.110 120.060 121.223 -0.088 0.000 2.217 43 L HA 0.133 4.474 4.340 0.002 0.000 0.211 43 L C 1.897 178.720 176.870 -0.078 0.000 1.107 43 L CA 1.513 56.298 54.840 -0.091 0.000 0.783 43 L CB -0.367 41.617 42.059 -0.126 0.000 0.919 43 L HN 0.427 nan 8.230 nan 0.000 0.442 44 M N -1.293 118.261 119.600 -0.077 0.000 2.549 44 M HA 0.125 4.606 4.480 0.002 0.000 0.273 44 M C 1.241 177.531 176.300 -0.016 0.000 1.213 44 M CA 0.109 55.381 55.300 -0.046 0.000 0.976 44 M CB 0.029 32.598 32.600 -0.051 0.000 1.457 44 M HN 0.280 nan 8.290 nan 0.000 0.485 45 S N -0.302 115.385 115.700 -0.021 0.000 2.851 45 S HA 0.126 4.597 4.470 0.002 0.000 0.227 45 S C 0.359 174.960 174.600 0.001 0.000 0.958 45 S CA -0.099 58.096 58.200 -0.008 0.000 0.990 45 S CB -0.758 62.434 63.200 -0.014 0.000 0.790 45 S HN 0.420 nan 8.310 nan 0.000 0.509 46 S N -1.388 114.317 115.700 0.008 0.000 2.556 46 S HA 0.516 4.987 4.470 0.002 0.000 0.280 46 S C -3.535 171.087 174.600 0.036 0.000 1.141 46 S CA -1.412 56.798 58.200 0.018 0.000 0.883 46 S CB 0.315 63.520 63.200 0.008 0.000 1.103 46 S HN 0.017 nan 8.310 nan 0.000 0.453 47 P HA 0.077 nan 4.420 nan 0.000 0.257 47 P C -0.999 176.353 177.300 0.088 0.000 1.144 47 P CA 0.663 63.806 63.100 0.071 0.000 0.761 47 P CB 0.034 31.775 31.700 0.069 0.000 0.734 48 L N 3.232 124.519 121.223 0.106 0.000 2.341 48 L HA 0.486 4.827 4.340 0.002 0.000 0.267 48 L C 0.337 177.303 176.870 0.161 0.000 1.009 48 L CA -1.209 53.706 54.840 0.125 0.000 0.819 48 L CB 1.354 43.465 42.059 0.085 0.000 1.323 48 L HN 0.160 nan 8.230 nan 0.000 0.425 49 L N 1.822 123.160 121.223 0.192 0.000 2.421 49 L HA 0.282 4.623 4.340 0.002 0.000 0.263 49 L C -1.506 175.476 176.870 0.186 0.000 1.122 49 L CA -1.570 53.384 54.840 0.190 0.000 0.804 49 L CB 0.916 43.087 42.059 0.187 0.000 1.150 49 L HN 0.343 nan 8.230 nan 0.000 0.457 50 P HA -0.219 nan 4.420 nan 0.000 0.216 50 P C 1.350 178.761 177.300 0.184 0.000 1.150 50 P CA 1.357 64.652 63.100 0.324 0.000 0.843 50 P CB 0.080 32.004 31.700 0.374 0.000 0.787 51 H N 0.001 119.099 119.070 0.046 0.000 2.352 51 H HA -0.142 4.415 4.556 0.002 0.000 0.299 51 H C 1.551 176.873 175.328 -0.010 0.000 1.097 51 H CA 2.032 58.058 56.048 -0.037 0.000 1.311 51 H CB -0.768 28.864 29.762 -0.216 0.000 1.377 51 H HN 0.007 nan 8.280 nan 0.000 0.504 52 D N 0.034 120.355 120.400 -0.132 0.000 2.092 52 D HA -0.163 4.478 4.640 0.002 0.000 0.193 52 D C 2.486 178.669 176.300 -0.196 0.000 0.994 52 D CA 2.147 56.070 54.000 -0.129 0.000 0.828 52 D CB -0.650 40.206 40.800 0.094 0.000 0.963 52 D HN 0.476 nan 8.370 nan 0.000 0.450 53 V N 0.223 120.043 119.914 -0.156 0.000 2.358 53 V HA -0.193 3.928 4.120 0.002 0.000 0.246 53 V C 2.484 178.326 176.094 -0.421 0.000 1.047 53 V CA 2.466 64.601 62.300 -0.274 0.000 1.035 53 V CB -1.426 30.250 31.823 -0.244 0.000 0.658 53 V HN 0.230 nan 8.190 nan 0.000 0.452 54 T N -1.181 113.207 114.554 -0.278 0.000 2.701 54 T HA -0.196 4.156 4.350 0.002 0.000 0.263 54 T C 1.916 176.512 174.700 -0.173 0.000 1.040 54 T CA 1.818 63.840 62.100 -0.130 0.000 1.147 54 T CB -0.911 68.021 68.868 0.107 0.000 0.865 54 T HN 0.521 nan 8.240 nan 0.000 0.426 55 N N 1.364 119.927 118.700 -0.229 0.000 2.188 55 N HA -0.012 4.729 4.740 0.002 0.000 0.184 55 N C 1.908 177.252 175.510 -0.276 0.000 1.018 55 N CA 1.123 54.027 53.050 -0.243 0.000 0.858 55 N CB -0.428 37.892 38.487 -0.278 0.000 0.989 55 N HN 0.309 nan 8.380 nan 0.000 0.426 56 L N 1.415 122.458 121.223 -0.300 0.000 1.970 56 L HA -0.122 4.219 4.340 0.002 0.000 0.212 56 L C 2.135 178.800 176.870 -0.341 0.000 1.071 56 L CA 1.709 56.377 54.840 -0.287 0.000 0.751 56 L CB -0.717 41.168 42.059 -0.291 0.000 0.889 56 L HN 0.026 nan 8.230 nan 0.000 0.432 57 M N -0.617 118.696 119.600 -0.477 0.000 2.159 57 M HA -0.184 4.297 4.480 0.002 0.000 0.263 57 M C 2.454 178.507 176.300 -0.412 0.000 1.063 57 M CA 1.566 56.568 55.300 -0.496 0.000 1.110 57 M CB -1.394 30.602 32.600 -1.006 0.000 1.374 57 M HN 0.411 nan 8.290 nan 0.000 0.411 58 R N 0.198 120.341 120.500 -0.595 0.000 2.081 58 R HA -0.114 4.227 4.340 0.002 0.000 0.235 58 R C 1.900 177.906 176.300 -0.491 0.000 1.131 58 R CA 1.459 56.985 56.100 -0.957 0.000 0.960 58 R CB -0.029 29.833 30.300 -0.730 0.000 0.856 58 R HN 0.242 nan 8.270 nan 0.000 0.436 59 V N 1.704 121.426 119.914 -0.320 0.000 2.719 59 V HA -0.150 3.971 4.120 0.002 0.000 0.252 59 V C 2.121 178.118 176.094 -0.162 0.000 1.065 59 V CA 1.575 63.751 62.300 -0.205 0.000 1.086 59 V CB -0.160 31.569 31.823 -0.157 0.000 0.700 59 V HN 0.496 nan 8.190 nan 0.000 0.467 60 I N -3.110 117.357 120.570 -0.172 0.000 3.462 60 I HA 0.240 4.412 4.170 0.002 0.000 0.290 60 I C 0.686 176.769 176.117 -0.056 0.000 1.236 60 I CA 0.539 61.773 61.300 -0.109 0.000 1.418 60 I CB 0.186 38.116 38.000 -0.117 0.000 1.102 60 I HN 0.021 nan 8.210 nan 0.000 0.441 61 L N 2.083 123.268 121.223 -0.062 0.000 2.344 61 L HA 0.629 4.970 4.340 0.002 0.000 0.272 61 L C 0.815 177.694 176.870 0.015 0.000 1.035 61 L CA -0.757 54.096 54.840 0.023 0.000 0.807 61 L CB 1.324 43.448 42.059 0.108 0.000 1.237 61 L HN 0.116 nan 8.230 nan 0.000 0.442 62 G N 1.106 109.934 108.800 0.047 0.000 2.606 62 G HA2 0.228 4.189 3.960 0.002 0.000 0.252 62 G HA3 0.228 4.189 3.960 0.002 0.000 0.252 62 G C -1.962 172.994 174.900 0.094 0.000 1.206 62 G CA -0.867 44.259 45.100 0.043 0.000 0.861 62 G HN 0.448 nan 8.290 nan 0.000 0.561 63 P HA -0.231 nan 4.420 nan 0.000 0.215 63 P C 2.184 179.581 177.300 0.162 0.000 1.163 63 P CA 2.615 65.794 63.100 0.132 0.000 0.894 63 P CB 0.150 31.900 31.700 0.083 0.000 0.791 64 A N -0.606 122.278 122.820 0.107 0.000 1.845 64 A HA -0.115 4.206 4.320 0.002 0.000 0.215 64 A C 0.051 177.700 177.584 0.108 0.000 1.195 64 A CA 2.193 54.284 52.037 0.090 0.000 0.616 64 A CB -2.358 16.676 19.000 0.058 0.000 0.832 64 A HN 0.193 nan 8.150 nan 0.000 0.443 65 P HA -0.196 nan 4.420 nan 0.000 0.216 65 P C 1.394 178.822 177.300 0.213 0.000 1.150 65 P CA 1.355 64.527 63.100 0.121 0.000 0.843 65 P CB -0.167 31.590 31.700 0.094 0.000 0.787 66 Y N 0.601 120.967 120.300 0.110 0.000 2.242 66 Y HA -0.134 4.417 4.550 0.001 0.000 0.291 66 Y C 2.303 178.342 175.900 0.232 0.000 1.137 66 Y CA 1.218 59.419 58.100 0.167 0.000 1.181 66 Y CB -1.064 37.450 38.460 0.089 0.000 0.989 66 Y HN -0.131 nan 8.280 nan 0.000 0.527 67 A N -0.052 122.817 122.820 0.081 0.000 1.902 67 A HA -0.180 4.141 4.320 0.002 0.000 0.217 67 A C 2.190 179.765 177.584 -0.014 0.000 1.181 67 A CA 1.728 53.757 52.037 -0.014 0.000 0.623 67 A CB -1.227 17.800 19.000 0.045 0.000 0.818 67 A HN 0.503 nan 8.150 nan 0.000 0.443 68 L N -1.664 119.584 121.223 0.042 0.000 2.083 68 L HA -0.109 4.232 4.340 0.002 0.000 0.209 68 L C 2.145 179.036 176.870 0.035 0.000 1.083 68 L CA 2.163 57.021 54.840 0.029 0.000 0.752 68 L CB -0.729 41.354 42.059 0.041 0.000 0.899 68 L HN 0.660 nan 8.230 nan 0.000 0.433 69 W N -0.084 121.178 121.300 -0.063 0.000 2.358 69 W HA -0.222 4.439 4.660 0.001 0.000 0.303 69 W C 2.333 178.839 176.519 -0.022 0.000 1.208 69 W CA 2.019 59.344 57.345 -0.032 0.000 1.274 69 W CB -0.186 29.273 29.460 -0.001 0.000 1.138 69 W HN 0.102 nan 8.180 nan 0.000 0.515 70 M N 0.319 119.836 119.600 -0.138 0.000 2.108 70 M HA -0.228 4.254 4.480 0.002 0.000 0.261 70 M C 1.561 177.728 176.300 -0.221 0.000 1.066 70 M CA 1.977 57.125 55.300 -0.253 0.000 1.107 70 M CB -0.822 31.674 32.600 -0.173 0.000 1.356 70 M HN -0.081 nan 8.290 nan 0.000 0.406 71 D N 0.647 120.951 120.400 -0.160 0.000 2.097 71 D HA -0.077 4.564 4.640 0.002 0.000 0.197 71 D C 2.034 178.238 176.300 -0.160 0.000 0.984 71 D CA 1.683 55.606 54.000 -0.128 0.000 0.826 71 D CB -0.292 40.459 40.800 -0.082 0.000 0.973 71 D HN 0.319 nan 8.370 nan 0.000 0.460 72 A N 0.356 123.066 122.820 -0.184 0.000 1.908 72 A HA -0.191 4.130 4.320 0.002 0.000 0.218 72 A C 2.136 179.601 177.584 -0.198 0.000 1.181 72 A CA 1.481 53.415 52.037 -0.171 0.000 0.627 72 A CB -1.195 17.716 19.000 -0.149 0.000 0.818 72 A HN 0.374 nan 8.150 nan 0.000 0.445 73 W N 0.830 121.742 121.300 -0.646 0.000 2.358 73 W HA -0.051 4.610 4.660 0.001 0.000 0.303 73 W C 2.249 178.557 176.519 -0.352 0.000 1.208 73 W CA 1.557 58.523 57.345 -0.631 0.000 1.274 73 W CB -0.799 27.956 29.460 -1.174 0.000 1.138 73 W HN 0.250 nan 8.180 nan 0.000 0.515 74 G N 0.132 108.743 108.800 -0.316 0.000 2.440 74 G HA2 -0.272 3.689 3.960 0.002 0.000 0.218 74 G HA3 -0.272 3.689 3.960 0.002 0.000 0.218 74 G C 1.480 176.216 174.900 -0.273 0.000 1.154 74 G CA 1.802 46.689 45.100 -0.354 0.000 0.767 74 G HN 0.219 nan 8.290 nan 0.000 0.552 75 V N 0.435 120.234 119.914 -0.192 0.000 2.295 75 V HA -0.188 3.933 4.120 0.002 0.000 0.246 75 V C 3.019 179.034 176.094 -0.131 0.000 1.049 75 V CA 1.895 64.113 62.300 -0.137 0.000 1.024 75 V CB -0.438 31.327 31.823 -0.097 0.000 0.648 75 V HN 0.288 nan 8.190 nan 0.000 0.447 76 Q N -0.252 119.474 119.800 -0.122 0.000 2.096 76 Q HA -0.154 4.187 4.340 0.002 0.000 0.204 76 Q C 2.288 178.211 176.000 -0.128 0.000 0.982 76 Q CA 1.635 57.392 55.803 -0.076 0.000 0.850 76 Q CB -0.603 28.138 28.738 0.004 0.000 0.901 76 Q HN 0.556 nan 8.270 nan 0.000 0.422 77 L N 0.730 121.794 121.223 -0.266 0.000 2.079 77 L HA -0.236 4.105 4.340 0.002 0.000 0.210 77 L C 2.548 179.290 176.870 -0.212 0.000 1.081 77 L CA 1.057 55.712 54.840 -0.308 0.000 0.752 77 L CB -0.440 41.286 42.059 -0.554 0.000 0.896 77 L HN 0.222 nan 8.230 nan 0.000 0.433 78 Q N -0.309 119.376 119.800 -0.192 0.000 2.084 78 Q HA -0.194 4.147 4.340 0.002 0.000 0.202 78 Q C 2.403 178.337 176.000 -0.110 0.000 0.978 78 Q CA 2.280 57.997 55.803 -0.144 0.000 0.844 78 Q CB -0.762 27.901 28.738 -0.124 0.000 0.898 78 Q HN 0.656 nan 8.270 nan 0.000 0.426 79 T N -2.050 112.450 114.554 -0.089 0.000 2.881 79 T HA -0.058 4.293 4.350 0.002 0.000 0.270 79 T C 1.990 176.652 174.700 -0.062 0.000 1.068 79 T CA 1.210 63.275 62.100 -0.059 0.000 1.131 79 T CB -0.405 68.443 68.868 -0.032 0.000 0.871 79 T HN 0.012 nan 8.240 nan 0.000 0.479 80 V N 1.586 121.451 119.914 -0.081 0.000 2.379 80 V HA -0.045 4.077 4.120 0.002 0.000 0.245 80 V C 2.718 178.685 176.094 -0.212 0.000 1.044 80 V CA 1.068 63.306 62.300 -0.104 0.000 1.036 80 V CB -0.515 31.264 31.823 -0.073 0.000 0.664 80 V HN 0.441 nan 8.190 nan 0.000 0.453 81 I N 0.728 121.195 120.570 -0.171 0.000 2.286 81 I HA -0.180 3.992 4.170 0.002 0.000 0.248 81 I C 2.644 178.671 176.117 -0.150 0.000 1.115 81 I CA 1.839 63.038 61.300 -0.169 0.000 1.392 81 I CB -1.675 36.244 38.000 -0.135 0.000 1.065 81 I HN 0.301 nan 8.210 nan 0.000 0.418 82 A N 1.069 123.819 122.820 -0.118 0.000 1.855 82 A HA -0.056 4.265 4.320 0.002 0.000 0.215 82 A C 2.615 180.149 177.584 -0.085 0.000 1.191 82 A CA 1.887 53.873 52.037 -0.085 0.000 0.613 82 A CB -0.884 18.079 19.000 -0.061 0.000 0.829 82 A HN 0.378 nan 8.150 nan 0.000 0.442 83 A N -0.064 122.703 122.820 -0.089 0.000 1.908 83 A HA 0.098 4.419 4.320 0.002 0.000 0.218 83 A C 2.449 179.966 177.584 -0.111 0.000 1.181 83 A CA 2.272 54.284 52.037 -0.042 0.000 0.627 83 A CB -1.027 17.999 19.000 0.043 0.000 0.818 83 A HN 1.155 nan 8.150 nan 0.000 0.445 84 A N -1.536 121.054 122.820 -0.384 0.000 2.121 84 A HA 0.026 4.347 4.320 0.002 0.000 0.218 84 A C 2.174 179.674 177.584 -0.140 0.000 1.154 84 A CA 1.987 53.778 52.037 -0.410 0.000 0.679 84 A CB -0.844 17.825 19.000 -0.552 0.000 0.795 84 A HN 0.439 nan 8.150 nan 0.000 0.458 85 T N 0.220 114.707 114.554 -0.111 0.000 2.809 85 T HA -0.096 4.255 4.350 0.002 0.000 0.260 85 T C 2.074 176.755 174.700 -0.031 0.000 1.039 85 T CA 1.464 63.526 62.100 -0.062 0.000 1.141 85 T CB -0.196 68.636 68.868 -0.060 0.000 0.869 85 T HN 0.804 nan 8.240 nan 0.000 0.437 86 R N 1.186 121.674 120.500 -0.021 0.000 2.153 86 R HA 0.079 4.421 4.340 0.002 0.000 0.218 86 R C 0.334 176.643 176.300 0.015 0.000 1.072 86 R CA 0.943 57.042 56.100 -0.002 0.000 0.990 86 R CB -0.165 30.136 30.300 0.001 0.000 0.889 86 R HN 0.171 nan 8.270 nan 0.000 0.452 87 D N 1.922 122.343 120.400 0.035 0.000 2.454 87 D HA 0.176 4.817 4.640 0.002 0.000 0.225 87 D C -1.606 174.735 176.300 0.068 0.000 1.081 87 D CA -2.988 51.048 54.000 0.061 0.000 0.864 87 D CB 1.778 42.639 40.800 0.101 0.000 1.040 87 D HN -0.091 nan 8.370 nan 0.000 0.517 88 P HA -0.154 nan 4.420 nan 0.000 0.218 88 P C 1.055 178.389 177.300 0.056 0.000 1.148 88 P CA 0.586 63.709 63.100 0.039 0.000 0.822 88 P CB 0.425 32.139 31.700 0.023 0.000 0.784 89 R N -0.829 119.706 120.500 0.057 0.000 2.335 89 R HA 0.020 4.362 4.340 0.002 0.000 0.223 89 R C 1.171 177.511 176.300 0.067 0.000 0.940 89 R CA -0.256 55.874 56.100 0.049 0.000 1.086 89 R CB -0.869 29.446 30.300 0.025 0.000 1.073 89 R HN 0.213 nan 8.270 nan 0.000 0.504 90 H N 1.546 120.618 119.070 0.004 0.000 3.001 90 H HA 0.007 4.564 4.556 0.002 0.000 0.334 90 H C -1.599 173.733 175.328 0.008 0.000 1.034 90 H CA -1.147 54.904 56.048 0.005 0.000 1.420 90 H CB 1.501 31.264 29.762 0.002 0.000 1.405 90 H HN 0.064 nan 8.280 nan 0.000 0.593 91 P HA -0.113 nan 4.420 nan 0.000 0.223 91 P C 0.854 178.238 177.300 0.140 0.000 1.144 91 P CA 1.339 64.427 63.100 -0.019 0.000 0.783 91 P CB 0.035 31.666 31.700 -0.115 0.000 0.771 92 A N -0.853 122.221 122.820 0.423 0.000 2.067 92 A HA -0.016 4.305 4.320 0.002 0.000 0.217 92 A C 1.226 178.890 177.584 0.133 0.000 1.156 92 A CA 0.450 52.642 52.037 0.258 0.000 0.683 92 A CB -0.607 18.517 19.000 0.206 0.000 0.808 92 A HN 0.207 nan 8.150 nan 0.000 0.455 93 N N -0.142 118.642 118.700 0.141 0.000 2.493 93 N HA 0.414 5.156 4.740 0.002 0.000 0.275 93 N C 0.612 176.156 175.510 0.057 0.000 1.186 93 N CA 0.585 53.676 53.050 0.068 0.000 0.978 93 N CB 0.989 39.511 38.487 0.059 0.000 1.184 93 N HN 0.205 nan 8.380 nan 0.000 0.487 94 G N -0.770 108.052 108.800 0.036 0.000 2.882 94 G HA2 0.475 4.436 3.960 0.002 0.000 0.164 94 G HA3 0.475 4.436 3.960 0.002 0.000 0.164 94 G C -0.139 174.776 174.900 0.026 0.000 1.429 94 G CA 0.134 45.253 45.100 0.030 0.000 1.059 94 G HN 0.682 nan 8.290 nan 0.000 0.581 100 R N -0.151 120.345 120.500 -0.007 0.000 2.822 100 R HA 0.774 5.115 4.340 0.002 0.000 0.277 100 R C 0.971 177.258 176.300 -0.022 0.000 1.102 100 R CA 0.724 56.814 56.100 -0.016 0.000 1.207 100 R CB -0.126 30.156 30.300 -0.029 0.000 1.139 100 R HN 0.548 nan 8.270 nan 0.000 0.557 101 T N -0.384 114.147 114.554 -0.038 0.000 2.902 101 T HA 0.513 4.864 4.350 0.002 0.000 0.280 101 T C -0.450 174.214 174.700 -0.060 0.000 0.992 101 T CA 0.154 62.230 62.100 -0.041 0.000 1.015 101 T CB 0.260 69.101 68.868 -0.046 0.000 1.044 101 T HN 0.976 nan 8.240 nan 0.000 0.520 102 N N 1.865 120.530 118.700 -0.058 0.000 2.525 102 N HA 0.310 5.051 4.740 0.002 0.000 0.270 102 N C 0.219 175.677 175.510 -0.086 0.000 1.321 102 N CA -0.904 52.103 53.050 -0.070 0.000 0.797 102 N CB 0.440 38.895 38.487 -0.053 0.000 1.529 102 N HN 0.375 nan 8.380 nan 0.000 0.491 103 L N 0.548 121.708 121.223 -0.105 0.000 2.043 103 L HA -0.104 4.237 4.340 0.002 0.000 0.212 103 L C 1.399 178.197 176.870 -0.119 0.000 1.075 103 L CA 1.882 56.638 54.840 -0.139 0.000 0.752 103 L CB -0.967 41.007 42.059 -0.142 0.000 0.891 103 L HN 0.654 nan 8.230 nan 0.000 0.432 104 N N -0.354 118.299 118.700 -0.078 0.000 2.104 104 N HA -0.197 4.545 4.740 0.002 0.000 0.190 104 N C 1.948 177.438 175.510 -0.033 0.000 1.024 104 N CA 1.516 54.535 53.050 -0.050 0.000 0.853 104 N CB -0.251 38.216 38.487 -0.033 0.000 1.008 104 N HN 0.419 nan 8.380 nan 0.000 0.424 105 R N 0.532 121.013 120.500 -0.032 0.000 2.066 105 R HA 0.074 4.415 4.340 0.002 0.000 0.232 105 R C 2.272 178.574 176.300 0.002 0.000 1.131 105 R CA 0.711 56.806 56.100 -0.008 0.000 0.955 105 R CB -0.335 29.961 30.300 -0.006 0.000 0.851 105 R HN 0.209 nan 8.270 nan 0.000 0.432 106 L N 0.615 121.814 121.223 -0.039 0.000 2.275 106 L HA -0.136 4.205 4.340 0.002 0.000 0.215 106 L C 1.749 178.592 176.870 -0.046 0.000 1.119 106 L CA 1.287 56.100 54.840 -0.044 0.000 0.790 106 L CB -0.233 41.743 42.059 -0.138 0.000 0.919 106 L HN 0.152 nan 8.230 nan 0.000 0.443 107 K N -0.120 120.230 120.400 -0.083 0.000 2.404 107 K HA 0.145 4.466 4.320 0.002 0.000 0.194 107 K C 1.132 177.826 176.600 0.156 0.000 1.023 107 K CA 0.483 56.760 56.287 -0.017 0.000 1.094 107 K CB 0.425 32.858 32.500 -0.111 0.000 0.841 107 K HN 0.325 nan 8.250 nan 0.000 0.523 108 G N 1.624 110.492 108.800 0.113 0.000 2.179 108 G HA2 -0.259 3.702 3.960 0.002 0.000 0.257 108 G HA3 -0.259 3.702 3.960 0.002 0.000 0.257 108 G C 0.489 175.428 174.900 0.065 0.000 1.010 108 G CA 0.176 45.338 45.100 0.103 0.000 0.736 108 G HN 0.299 nan 8.290 nan 0.000 0.513 109 L N -0.365 120.884 121.223 0.043 0.000 2.640 109 L HA 0.496 4.837 4.340 0.002 0.000 0.230 109 L C 1.955 178.830 176.870 0.009 0.000 1.123 109 L CA 0.258 55.114 54.840 0.026 0.000 0.900 109 L CB -0.103 41.967 42.059 0.019 0.000 1.146 109 L HN 0.453 nan 8.230 nan 0.000 0.484 110 A N 0.164 122.988 122.820 0.006 0.000 2.429 110 A HA -0.008 4.314 4.320 0.002 0.000 0.242 110 A C 0.006 177.589 177.584 -0.001 0.000 1.088 110 A CA -0.223 51.814 52.037 -0.000 0.000 0.784 110 A CB 0.062 19.063 19.000 0.001 0.000 1.038 110 A HN 0.165 nan 8.150 nan 0.000 0.501 111 D N 0.013 120.411 120.400 -0.003 0.000 2.487 111 D HA 0.347 4.988 4.640 0.002 0.000 0.243 111 D C 1.282 177.579 176.300 -0.004 0.000 1.154 111 D CA 1.955 55.953 54.000 -0.004 0.000 0.876 111 D CB 0.102 40.900 40.800 -0.004 0.000 1.161 111 D HN 1.289 nan 8.370 nan 0.000 0.478 112 G N 3.496 112.292 108.800 -0.007 0.000 2.141 112 G HA2 -0.280 3.681 3.960 0.002 0.000 0.242 112 G HA3 -0.280 3.681 3.960 0.002 0.000 0.242 112 G C 0.896 175.786 174.900 -0.017 0.000 0.982 112 G CA 0.613 45.706 45.100 -0.011 0.000 0.662 112 G HN 0.548 nan 8.290 nan 0.000 0.527 113 M N -0.673 118.918 119.600 -0.016 0.000 2.279 113 M HA 0.215 4.696 4.480 0.002 0.000 0.278 113 M C 1.051 177.334 176.300 -0.027 0.000 1.142 113 M CA 0.150 55.438 55.300 -0.020 0.000 1.119 113 M CB 1.087 33.688 32.600 0.002 0.000 1.741 113 M HN -0.014 nan 8.290 nan 0.000 0.601 114 V N 2.435 122.340 119.914 -0.016 0.000 2.539 114 V HA 0.005 4.126 4.120 0.002 0.000 0.300 114 V C 1.409 177.481 176.094 -0.037 0.000 1.019 114 V CA 1.444 63.738 62.300 -0.010 0.000 1.160 114 V CB -0.459 31.363 31.823 -0.002 0.000 0.901 114 V HN 0.855 nan 8.190 nan 0.000 0.481 115 G N 4.301 113.078 108.800 -0.038 0.000 2.244 115 G HA2 -0.325 3.636 3.960 0.002 0.000 0.274 115 G HA3 -0.325 3.636 3.960 0.002 0.000 0.274 115 G C 0.388 175.182 174.900 -0.177 0.000 1.002 115 G CA 0.699 45.748 45.100 -0.086 0.000 0.740 115 G HN 0.828 nan 8.290 nan 0.000 0.516 116 N N 0.107 118.699 118.700 -0.180 0.000 2.800 116 N HA 0.427 5.168 4.740 0.002 0.000 0.240 116 N C -0.993 174.331 175.510 -0.311 0.000 1.096 116 N CA -2.276 50.644 53.050 -0.217 0.000 0.877 116 N CB 1.459 39.876 38.487 -0.117 0.000 1.138 116 N HN -0.014 nan 8.380 nan 0.000 0.509 117 P HA -0.189 nan 4.420 nan 0.000 0.214 117 P C 1.224 178.266 177.300 -0.430 0.000 1.163 117 P CA 1.276 63.860 63.100 -0.860 0.000 0.889 117 P CB 0.428 31.013 31.700 -1.858 0.000 0.790 118 Q N -0.058 119.605 119.800 -0.228 0.000 2.124 118 Q HA -0.090 4.251 4.340 0.002 0.000 0.202 118 Q C 2.136 178.133 176.000 -0.005 0.000 0.977 118 Q CA 2.326 58.136 55.803 0.010 0.000 0.850 118 Q CB -1.600 27.170 28.738 0.054 0.000 0.901 118 Q HN 0.199 nan 8.270 nan 0.000 0.429 119 G N -0.310 108.458 108.800 -0.054 0.000 2.422 119 G HA2 -0.256 3.705 3.960 0.002 0.000 0.218 119 G HA3 -0.256 3.705 3.960 0.002 0.000 0.218 119 G C 1.309 176.200 174.900 -0.014 0.000 1.140 119 G CA 0.627 45.711 45.100 -0.028 0.000 0.775 119 G HN 0.435 nan 8.290 nan 0.000 0.545 120 Q N 0.025 119.803 119.800 -0.036 0.000 2.079 120 Q HA 0.068 4.409 4.340 0.002 0.000 0.200 120 Q C 2.999 179.026 176.000 0.044 0.000 0.974 120 Q CA 1.212 57.017 55.803 0.002 0.000 0.840 120 Q CB -0.216 28.515 28.738 -0.011 0.000 0.898 120 Q HN 0.463 nan 8.270 nan 0.000 0.430 121 A N 0.746 123.603 122.820 0.063 0.000 1.933 121 A HA -0.113 4.208 4.320 0.002 0.000 0.218 121 A C 2.188 179.822 177.584 0.085 0.000 1.175 121 A CA 1.581 53.686 52.037 0.115 0.000 0.628 121 A CB -0.651 18.465 19.000 0.193 0.000 0.814 121 A HN 0.404 nan 8.150 nan 0.000 0.444 122 A N -0.304 122.553 122.820 0.063 0.000 1.872 122 A HA 0.098 4.419 4.320 0.002 0.000 0.214 122 A C 2.157 179.766 177.584 0.040 0.000 1.187 122 A CA 1.362 53.428 52.037 0.049 0.000 0.614 122 A CB -0.515 18.508 19.000 0.038 0.000 0.826 122 A HN 0.440 nan 8.150 nan 0.000 0.442 123 L N -0.394 120.849 121.223 0.034 0.000 2.068 123 L HA 0.083 4.424 4.340 0.002 0.000 0.204 123 L C 0.552 177.444 176.870 0.036 0.000 1.076 123 L CA 0.016 54.874 54.840 0.030 0.000 0.753 123 L CB -0.648 41.423 42.059 0.021 0.000 0.910 123 L HN 0.223 nan 8.230 nan 0.000 0.439 124 L N 0.838 122.089 121.223 0.046 0.000 2.490 124 L HA 0.022 4.363 4.340 0.002 0.000 0.274 124 L C 0.556 177.460 176.870 0.057 0.000 1.201 124 L CA -0.040 54.833 54.840 0.054 0.000 0.869 124 L CB 0.215 42.316 42.059 0.071 0.000 1.123 124 L HN 0.115 nan 8.230 nan 0.000 0.484 125 R N 4.296 124.828 120.500 0.054 0.000 2.582 125 R HA 0.122 4.463 4.340 0.002 0.000 0.271 125 R C -1.262 175.076 176.300 0.062 0.000 1.078 125 R CA -0.994 55.138 56.100 0.053 0.000 1.127 125 R CB 0.493 30.823 30.300 0.051 0.000 1.038 125 R HN 0.379 nan 8.270 nan 0.000 0.500 126 P HA -0.146 nan 4.420 nan 0.000 0.216 126 P C 0.886 178.224 177.300 0.063 0.000 1.150 126 P CA 1.602 64.738 63.100 0.059 0.000 0.837 126 P CB 0.079 31.807 31.700 0.046 0.000 0.786 127 G N 0.322 109.158 108.800 0.060 0.000 2.448 127 G HA2 -0.213 3.748 3.960 0.002 0.000 0.219 127 G HA3 -0.213 3.748 3.960 0.002 0.000 0.219 127 G C 1.516 176.474 174.900 0.096 0.000 1.127 127 G CA 0.456 45.596 45.100 0.066 0.000 0.766 127 G HN 0.319 nan 8.290 nan 0.000 0.552 128 E N 0.139 120.395 120.200 0.094 0.000 2.046 128 E HA -0.002 4.350 4.350 0.002 0.000 0.190 128 E C 2.554 179.224 176.600 0.116 0.000 0.982 128 E CA 0.421 56.882 56.400 0.101 0.000 0.800 128 E CB -0.214 29.534 29.700 0.080 0.000 0.756 128 E HN 0.375 nan 8.360 nan 0.000 0.449 129 L N 0.936 122.226 121.223 0.111 0.000 2.079 129 L HA -0.197 4.144 4.340 0.002 0.000 0.210 129 L C 2.506 179.452 176.870 0.127 0.000 1.081 129 L CA 0.762 55.678 54.840 0.127 0.000 0.752 129 L CB -0.683 41.444 42.059 0.113 0.000 0.896 129 L HN 0.055 nan 8.230 nan 0.000 0.433 130 V N 0.294 120.271 119.914 0.105 0.000 2.261 130 V HA -0.292 3.830 4.120 0.002 0.000 0.246 130 V C 2.826 178.993 176.094 0.121 0.000 1.047 130 V CA 1.940 64.298 62.300 0.096 0.000 1.015 130 V CB -0.972 30.892 31.823 0.068 0.000 0.642 130 V HN 0.485 nan 8.190 nan 0.000 0.446 131 A N -0.166 122.734 122.820 0.134 0.000 1.902 131 A HA -0.176 4.145 4.320 0.002 0.000 0.217 131 A C 2.200 179.895 177.584 0.185 0.000 1.181 131 A CA 1.951 54.079 52.037 0.152 0.000 0.623 131 A CB -0.599 18.499 19.000 0.164 0.000 0.818 131 A HN 0.506 nan 8.150 nan 0.000 0.443 132 I N -0.366 120.331 120.570 0.210 0.000 2.163 132 I HA -0.259 3.912 4.170 0.002 0.000 0.243 132 I C 2.593 178.941 176.117 0.385 0.000 1.085 132 I CA 1.890 63.395 61.300 0.342 0.000 1.347 132 I CB -0.623 37.573 38.000 0.327 0.000 1.044 132 I HN 0.282 nan 8.210 nan 0.000 0.408 133 T N 0.619 115.320 114.554 0.245 0.000 2.777 133 T HA -0.104 4.247 4.350 0.002 0.000 0.266 133 T C 2.058 176.871 174.700 0.188 0.000 1.040 133 T CA 1.330 63.543 62.100 0.188 0.000 1.141 133 T CB -0.325 68.618 68.868 0.125 0.000 0.868 133 T HN 0.467 nan 8.240 nan 0.000 0.444 134 A N 1.471 124.395 122.820 0.174 0.000 1.877 134 A HA -0.097 4.224 4.320 0.002 0.000 0.216 134 A C 2.627 180.333 177.584 0.203 0.000 1.186 134 A CA 1.954 54.084 52.037 0.156 0.000 0.620 134 A CB -0.971 18.104 19.000 0.125 0.000 0.822 134 A HN 0.424 nan 8.150 nan 0.000 0.443 135 S N -0.184 115.669 115.700 0.256 0.000 2.370 135 S HA -0.095 4.376 4.470 0.002 0.000 0.226 135 S C 2.305 177.177 174.600 0.454 0.000 1.033 135 S CA 1.332 59.723 58.200 0.319 0.000 1.011 135 S CB -0.487 62.900 63.200 0.312 0.000 0.852 135 S HN 0.809 nan 8.310 nan 0.000 0.457 136 A N 1.172 124.274 122.820 0.469 0.000 1.898 136 A HA -0.028 4.293 4.320 0.002 0.000 0.216 136 A C 2.110 179.962 177.584 0.446 0.000 1.181 136 A CA 1.310 53.576 52.037 0.381 0.000 0.620 136 A CB -0.699 18.418 19.000 0.196 0.000 0.819 136 A HN 0.410 nan 8.150 nan 0.000 0.442 137 L N -0.460 120.936 121.223 0.289 0.000 2.017 137 L HA -0.181 4.160 4.340 0.002 0.000 0.208 137 L C 2.477 179.533 176.870 0.309 0.000 1.073 137 L CA 2.761 57.751 54.840 0.251 0.000 0.745 137 L CB -0.897 41.252 42.059 0.150 0.000 0.894 137 L HN 0.466 nan 8.230 nan 0.000 0.432 138 Q N -0.045 119.901 119.800 0.242 0.000 2.061 138 Q HA -0.155 4.186 4.340 0.002 0.000 0.204 138 Q C 2.195 178.318 176.000 0.207 0.000 0.984 138 Q CA 2.377 58.295 55.803 0.192 0.000 0.846 138 Q CB -0.735 28.087 28.738 0.139 0.000 0.902 138 Q HN 0.581 nan 8.270 nan 0.000 0.421 139 A N -0.324 122.631 122.820 0.224 0.000 1.948 139 A HA -0.202 4.120 4.320 0.002 0.000 0.220 139 A C 2.068 179.846 177.584 0.324 0.000 1.177 139 A CA 1.652 53.767 52.037 0.130 0.000 0.636 139 A CB -1.108 17.799 19.000 -0.155 0.000 0.815 139 A HN 0.579 nan 8.150 nan 0.000 0.449 140 F N 0.519 120.716 119.950 0.411 0.000 2.146 140 F HA -0.135 4.393 4.527 0.002 0.000 0.298 140 F C 2.352 178.264 175.800 0.186 0.000 1.096 140 F CA 1.798 60.008 58.000 0.350 0.000 1.275 140 F CB -0.214 38.902 39.000 0.194 0.000 1.008 140 F HN 0.120 nan 8.300 nan 0.000 0.480 141 R N 0.238 120.866 120.500 0.212 0.000 2.127 141 R HA -0.147 4.194 4.340 0.002 0.000 0.238 141 R C 2.128 178.409 176.300 -0.032 0.000 1.134 141 R CA 1.469 57.615 56.100 0.077 0.000 0.975 141 R CB -0.433 29.954 30.300 0.146 0.000 0.865 141 R HN 0.366 nan 8.270 nan 0.000 0.447 142 E N 0.352 120.553 120.200 0.002 0.000 2.031 142 E HA -0.147 4.205 4.350 0.002 0.000 0.193 142 E C 2.210 178.770 176.600 -0.066 0.000 0.994 142 E CA 1.185 57.574 56.400 -0.018 0.000 0.800 142 E CB -0.298 29.403 29.700 0.001 0.000 0.752 142 E HN 0.131 nan 8.360 nan 0.000 0.447 143 V N 1.949 121.806 119.914 -0.095 0.000 2.287 143 V HA -0.282 3.839 4.120 0.002 0.000 0.248 143 V C 2.515 178.478 176.094 -0.218 0.000 1.053 143 V CA 1.920 64.142 62.300 -0.129 0.000 1.027 143 V CB -0.955 30.803 31.823 -0.108 0.000 0.646 143 V HN 0.263 nan 8.190 nan 0.000 0.447 144 A N 0.001 122.586 122.820 -0.391 0.000 1.883 144 A HA -0.295 4.027 4.320 0.002 0.000 0.217 144 A C 2.403 179.906 177.584 -0.135 0.000 1.186 144 A CA 2.284 54.133 52.037 -0.314 0.000 0.624 144 A CB -0.612 18.181 19.000 -0.345 0.000 0.822 144 A HN 0.508 nan 8.150 nan 0.000 0.444 145 R N -0.398 120.042 120.500 -0.099 0.000 2.083 145 R HA -0.060 4.281 4.340 0.002 0.000 0.237 145 R C 1.617 177.893 176.300 -0.039 0.000 1.137 145 R CA 1.781 57.853 56.100 -0.048 0.000 0.951 145 R CB -0.352 29.930 30.300 -0.029 0.000 0.851 145 R HN 0.515 nan 8.270 nan 0.000 0.434 146 L N 0.517 121.713 121.223 -0.044 0.000 2.591 146 L HA 0.241 4.582 4.340 0.002 0.000 0.228 146 L C 1.129 177.982 176.870 -0.029 0.000 1.133 146 L CA -0.226 54.596 54.840 -0.030 0.000 0.880 146 L CB -0.094 41.950 42.059 -0.024 0.000 1.033 146 L HN 0.194 nan 8.230 nan 0.000 0.450 147 A N 0.000 122.794 122.820 -0.043 0.000 2.254 147 A HA 0.000 4.321 4.320 0.002 0.000 0.244 147 A CA 0.000 52.016 52.037 -0.034 0.000 0.836 147 A CB 0.000 18.967 19.000 -0.056 0.000 0.831 147 A HN 0.000 nan 8.150 nan 0.000 0.486