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 2ed6_1_J DATA FIRST_RESID 32 DATA SEQUENCE TVTKTIETHT DNIETNMDEN LRIPVTAEVG SGYFKMTDVS FDSDTLGKIK DATA SEQUENCE IRNGKSDAQM KEEDADLVIT PVEGRALEVT VGQNLTFEGT FKVWNNTSRK DATA SEQUENCE INITGMQMVP KINPSKAFVG SSNTSSFTPV SIDEDEVGTF VCGTTFGAPI DATA SEQUENCE AATAGGNLFD MYVHVTYSGT 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 32 T HA 0.000 nan 4.350 nan 0.000 0.228 32 T C 0.000 174.674 174.700 -0.043 0.000 1.109 32 T CA 0.000 62.084 62.100 -0.027 0.000 1.349 32 T CB 0.000 68.854 68.868 -0.023 0.000 0.612 33 V N 2.676 122.563 119.914 -0.046 0.000 2.295 33 V HA -0.134 3.986 4.120 0.000 0.000 0.246 33 V C 2.752 178.801 176.094 -0.075 0.000 1.049 33 V CA 2.752 65.013 62.300 -0.066 0.000 1.024 33 V CB -0.918 30.873 31.823 -0.053 0.000 0.648 33 V HN 1.052 nan 8.190 nan 0.000 0.447 34 T N -0.100 114.423 114.554 -0.053 0.000 2.665 34 T HA -0.279 4.071 4.350 0.000 0.000 0.268 34 T C 1.914 176.583 174.700 -0.051 0.000 1.035 34 T CA 1.906 63.978 62.100 -0.047 0.000 1.151 34 T CB -0.274 68.575 68.868 -0.032 0.000 0.862 34 T HN 0.487 nan 8.240 nan 0.000 0.438 35 K N 0.266 120.639 120.400 -0.045 0.000 2.103 35 K HA -0.014 4.306 4.320 0.000 0.000 0.204 35 K C 2.653 179.222 176.600 -0.052 0.000 1.052 35 K CA 1.209 57.474 56.287 -0.037 0.000 0.945 35 K CB -0.261 32.225 32.500 -0.023 0.000 0.722 35 K HN 0.228 nan 8.250 nan 0.000 0.443 36 T N 1.866 116.366 114.554 -0.090 0.000 2.708 36 T HA -0.087 4.263 4.350 0.000 0.000 0.266 36 T C 1.866 176.403 174.700 -0.273 0.000 1.037 36 T CA 1.051 63.057 62.100 -0.158 0.000 1.146 36 T CB -0.156 68.585 68.868 -0.210 0.000 0.865 36 T HN 0.130 nan 8.240 nan 0.000 0.435 37 I N 0.836 121.260 120.570 -0.244 0.000 2.208 37 I HA -0.191 3.979 4.170 0.000 0.000 0.245 37 I C 2.634 178.716 176.117 -0.059 0.000 1.097 37 I CA 1.466 62.651 61.300 -0.192 0.000 1.363 37 I CB -0.384 37.547 38.000 -0.114 0.000 1.051 37 I HN 0.352 nan 8.210 nan 0.000 0.413 38 E N 0.125 120.300 120.200 -0.042 0.000 2.110 38 E HA -0.182 4.168 4.350 0.000 0.000 0.193 38 E C 2.130 178.744 176.600 0.023 0.000 0.988 38 E CA 1.740 58.135 56.400 -0.008 0.000 0.804 38 E CB -0.015 29.677 29.700 -0.013 0.000 0.745 38 E HN 0.447 nan 8.360 nan 0.000 0.458 39 T N -0.113 114.463 114.554 0.037 0.000 2.777 39 T HA -0.135 4.215 4.350 0.000 0.000 0.266 39 T C 1.444 176.237 174.700 0.155 0.000 1.040 39 T CA 1.218 63.368 62.100 0.084 0.000 1.141 39 T CB -0.265 68.662 68.868 0.098 0.000 0.868 39 T HN 0.199 nan 8.240 nan 0.000 0.444 40 H N 1.076 120.138 119.070 -0.013 0.000 2.352 40 H HA -0.031 4.525 4.556 0.000 0.000 0.299 40 H C 2.594 177.909 175.328 -0.021 0.000 1.097 40 H CA 1.519 57.559 56.048 -0.015 0.000 1.311 40 H CB -0.949 28.805 29.762 -0.014 0.000 1.377 40 H HN 0.251 nan 8.280 nan 0.000 0.504 41 T N 0.638 115.257 114.554 0.108 0.000 2.652 41 T HA -0.151 4.199 4.350 0.000 0.000 0.267 41 T C 1.553 176.253 174.700 0.000 0.000 1.039 41 T CA 1.654 63.773 62.100 0.032 0.000 1.153 41 T CB -0.266 68.608 68.868 0.009 0.000 0.863 41 T HN 0.425 nan 8.240 nan 0.000 0.428 42 D N 1.014 121.419 120.400 0.008 0.000 2.117 42 D HA -0.057 4.583 4.640 0.000 0.000 0.198 42 D C 2.125 178.419 176.300 -0.010 0.000 0.982 42 D CA 0.823 54.818 54.000 -0.008 0.000 0.828 42 D CB -0.412 40.390 40.800 0.004 0.000 0.967 42 D HN 0.236 nan 8.370 nan 0.000 0.464 43 N N 0.743 119.443 118.700 -0.000 0.000 2.223 43 N HA -0.061 4.679 4.740 0.000 0.000 0.185 43 N C 2.070 177.559 175.510 -0.034 0.000 1.016 43 N CA 0.326 53.364 53.050 -0.019 0.000 0.863 43 N CB -0.163 38.300 38.487 -0.041 0.000 0.983 43 N HN 0.306 nan 8.380 nan 0.000 0.429 44 I N 1.410 121.957 120.570 -0.038 0.000 2.252 44 I HA -0.241 3.929 4.170 0.000 0.000 0.245 44 I C 2.435 178.521 176.117 -0.051 0.000 1.102 44 I CA 1.078 62.352 61.300 -0.044 0.000 1.385 44 I CB -0.279 37.699 38.000 -0.037 0.000 1.064 44 I HN 0.270 nan 8.210 nan 0.000 0.414 45 E N 1.075 121.231 120.200 -0.074 0.000 2.150 45 E HA -0.223 4.127 4.350 0.000 0.000 0.193 45 E C 1.943 178.507 176.600 -0.061 0.000 0.985 45 E CA 1.858 58.178 56.400 -0.134 0.000 0.814 45 E CB -0.560 29.018 29.700 -0.202 0.000 0.752 45 E HN 0.540 nan 8.360 nan 0.000 0.466 46 T N -0.857 113.690 114.554 -0.012 0.000 2.881 46 T HA -0.080 4.270 4.350 0.000 0.000 0.270 46 T C 1.538 176.269 174.700 0.051 0.000 1.068 46 T CA 1.135 63.259 62.100 0.040 0.000 1.131 46 T CB -0.313 68.571 68.868 0.027 0.000 0.871 46 T HN 0.052 nan 8.240 nan 0.000 0.479 47 N N 0.777 119.490 118.700 0.022 0.000 2.461 47 N HA 0.220 4.960 4.740 0.000 0.000 0.188 47 N C 0.127 175.661 175.510 0.041 0.000 1.134 47 N CA 0.111 53.177 53.050 0.026 0.000 0.878 47 N CB -0.421 38.066 38.487 0.000 0.000 0.972 47 N HN 0.563 nan 8.380 nan 0.000 0.456 48 M N 1.263 120.898 119.600 0.059 0.000 2.435 48 M HA 0.024 4.504 4.480 0.000 0.000 0.338 48 M C -0.457 175.898 176.300 0.091 0.000 1.628 48 M CA 0.544 55.894 55.300 0.084 0.000 1.215 48 M CB 0.163 32.833 32.600 0.117 0.000 1.905 48 M HN -0.199 nan 8.290 nan 0.000 0.457 49 D N 2.867 123.299 120.400 0.053 0.000 2.181 49 D HA 0.485 5.125 4.640 0.000 0.000 0.248 49 D C -0.631 175.673 176.300 0.007 0.000 1.020 49 D CA -0.054 53.970 54.000 0.039 0.000 0.891 49 D CB 1.753 42.612 40.800 0.099 0.000 1.187 49 D HN 0.413 nan 8.370 nan 0.000 0.443 50 E N 1.254 121.410 120.200 -0.073 0.000 2.531 50 E HA 0.164 4.514 4.350 0.000 0.000 0.323 50 E C -1.772 174.818 176.600 -0.016 0.000 0.908 50 E CA -0.570 55.811 56.400 -0.031 0.000 0.792 50 E CB 0.408 30.085 29.700 -0.038 0.000 1.360 50 E HN 0.079 nan 8.360 nan 0.000 0.394 51 N N 4.384 123.149 118.700 0.108 0.000 2.589 51 N HA 0.234 4.974 4.740 0.000 0.000 0.232 51 N C -0.822 174.774 175.510 0.143 0.000 1.015 51 N CA -0.525 52.623 53.050 0.163 0.000 0.931 51 N CB 0.701 39.296 38.487 0.180 0.000 1.150 51 N HN 0.417 nan 8.380 nan 0.000 0.512 52 L N 1.701 122.970 121.223 0.077 0.000 2.380 52 L HA 0.233 4.573 4.340 0.000 0.000 0.273 52 L C 0.712 177.558 176.870 -0.041 0.000 1.138 52 L CA 0.048 54.912 54.840 0.041 0.000 0.832 52 L CB 0.415 42.491 42.059 0.028 0.000 1.124 52 L HN 0.332 nan 8.230 nan 0.000 0.454 53 R N 5.905 126.311 120.500 -0.158 0.000 2.229 53 R HA 0.522 4.862 4.340 0.000 0.000 0.332 53 R C -1.358 174.695 176.300 -0.412 0.000 0.989 53 R CA -0.447 55.385 56.100 -0.447 0.000 0.842 53 R CB 0.434 30.509 30.300 -0.375 0.000 1.119 53 R HN 0.698 nan 8.270 nan 0.000 0.456 54 I N 7.478 127.803 120.570 -0.409 0.000 2.411 54 I HA 0.328 4.498 4.170 0.000 0.000 0.284 54 I C -2.029 173.938 176.117 -0.249 0.000 1.012 54 I CA -2.498 58.631 61.300 -0.285 0.000 1.119 54 I CB 2.084 39.948 38.000 -0.228 0.000 1.261 54 I HN 0.428 nan 8.210 nan 0.000 0.448 55 P HA 0.153 nan 4.420 nan 0.000 0.268 55 P C -0.699 176.560 177.300 -0.067 0.000 1.205 55 P CA 0.043 63.067 63.100 -0.127 0.000 0.771 55 P CB 1.902 33.540 31.700 -0.104 0.000 0.858 56 V N 2.854 122.760 119.914 -0.013 0.000 3.049 56 V HA 0.418 4.538 4.120 0.000 0.000 0.309 56 V C -0.134 176.061 176.094 0.168 0.000 1.148 56 V CA -0.424 61.910 62.300 0.057 0.000 0.990 56 V CB 2.722 34.533 31.823 -0.021 0.000 1.039 56 V HN 0.511 nan 8.190 nan 0.000 0.430 57 T N 2.827 117.507 114.554 0.210 0.000 2.786 57 T HA 0.582 4.932 4.350 0.000 0.000 0.283 57 T C -0.044 174.816 174.700 0.266 0.000 0.992 57 T CA -0.168 62.061 62.100 0.214 0.000 0.954 57 T CB 1.458 70.399 68.868 0.123 0.000 0.934 57 T HN 0.937 nan 8.240 nan 0.000 0.440 58 A N 3.212 126.153 122.820 0.200 0.000 2.671 58 A HA 0.304 4.624 4.320 0.000 0.000 0.306 58 A C 0.499 177.995 177.584 -0.147 0.000 1.473 58 A CA -0.437 51.451 52.037 -0.249 0.000 1.155 58 A CB -0.390 18.030 19.000 -0.966 0.000 1.123 58 A HN 0.877 nan 8.150 nan 0.000 0.545 59 E N 3.296 123.564 120.200 0.113 0.000 2.059 59 E HA 0.209 4.559 4.350 0.000 0.000 0.262 59 E C -0.253 176.510 176.600 0.273 0.000 1.230 59 E CA -0.327 56.177 56.400 0.174 0.000 0.951 59 E CB 0.066 29.880 29.700 0.190 0.000 1.038 59 E HN 0.478 nan 8.360 nan 0.000 0.425 60 V N 4.664 124.701 119.914 0.206 0.000 2.726 60 V HA -0.090 4.030 4.120 0.000 0.000 0.304 60 V C 1.613 177.814 176.094 0.178 0.000 1.115 60 V CA 1.773 64.218 62.300 0.242 0.000 1.264 60 V CB 0.296 32.199 31.823 0.133 0.000 0.867 60 V HN 1.085 nan 8.190 nan 0.000 0.498 61 G N 3.829 112.712 108.800 0.137 0.000 2.184 61 G HA2 -0.298 3.662 3.960 0.000 0.000 0.264 61 G HA3 -0.298 3.662 3.960 0.000 0.000 0.264 61 G C 0.888 175.801 174.900 0.022 0.000 0.975 61 G CA 1.052 46.176 45.100 0.041 0.000 0.642 61 G HN 1.404 nan 8.290 nan 0.000 0.536 62 S N -1.263 114.478 115.700 0.067 0.000 2.506 62 S HA 0.445 4.915 4.470 0.000 0.000 0.219 62 S C 2.222 176.759 174.600 -0.105 0.000 1.031 62 S CA 1.438 59.682 58.200 0.072 0.000 0.911 62 S CB 0.479 63.807 63.200 0.212 0.000 0.812 62 S HN 2.285 nan 8.310 nan 0.000 0.497 63 G N 0.262 108.889 108.800 -0.288 0.000 2.168 63 G HA2 -0.264 3.696 3.960 0.000 0.000 0.263 63 G HA3 -0.264 3.696 3.960 0.000 0.000 0.263 63 G C -0.153 174.429 174.900 -0.530 0.000 0.977 63 G CA 0.670 45.386 45.100 -0.641 0.000 0.659 63 G HN 0.628 nan 8.290 nan 0.000 0.533 64 Y N -1.352 119.029 120.300 0.134 0.000 2.499 64 Y HA 0.637 5.187 4.550 0.000 0.000 0.347 64 Y C 0.237 176.270 175.900 0.222 0.000 0.987 64 Y CA -1.311 56.887 58.100 0.163 0.000 1.044 64 Y CB 1.481 40.023 38.460 0.137 0.000 1.245 64 Y HN 0.026 nan 8.280 nan 0.000 0.461 65 F N 3.960 124.173 119.950 0.438 0.000 2.404 65 F HA 0.326 4.853 4.527 0.000 0.000 0.358 65 F C 0.150 176.076 175.800 0.210 0.000 1.120 65 F CA -0.690 57.457 58.000 0.246 0.000 1.144 65 F CB 0.622 39.739 39.000 0.195 0.000 1.133 65 F HN 0.183 nan 8.300 nan 0.000 0.495 66 K N 6.111 126.719 120.400 0.346 0.000 2.130 66 K HA 0.544 4.864 4.320 0.000 0.000 0.268 66 K C -0.380 176.310 176.600 0.150 0.000 0.983 66 K CA -0.547 55.867 56.287 0.211 0.000 0.893 66 K CB 2.075 34.672 32.500 0.161 0.000 1.066 66 K HN 0.697 nan 8.250 nan 0.000 0.450 67 M N -0.857 118.803 119.600 0.099 0.000 2.602 67 M HA 0.460 4.940 4.480 0.000 0.000 0.312 67 M C -0.527 175.794 176.300 0.036 0.000 1.181 67 M CA -0.721 54.609 55.300 0.050 0.000 0.910 67 M CB 1.859 34.468 32.600 0.015 0.000 1.723 67 M HN 0.139 nan 8.290 nan 0.000 0.459 68 T N 0.628 115.194 114.554 0.021 0.000 2.829 68 T HA 0.270 4.620 4.350 0.000 0.000 0.282 68 T C -0.751 173.963 174.700 0.022 0.000 0.990 68 T CA -0.391 61.722 62.100 0.021 0.000 1.028 68 T CB 0.871 69.748 68.868 0.015 0.000 0.951 68 T HN 0.606 nan 8.240 nan 0.000 0.460 69 D N 2.055 122.471 120.400 0.025 0.000 2.531 69 D HA 0.303 4.943 4.640 0.000 0.000 0.239 69 D C -0.257 176.068 176.300 0.042 0.000 1.144 69 D CA 0.728 54.746 54.000 0.030 0.000 0.869 69 D CB 0.309 41.123 40.800 0.025 0.000 1.160 69 D HN 0.165 nan 8.370 nan 0.000 0.484 70 V N 0.902 120.856 119.914 0.067 0.000 3.206 70 V HA 0.647 4.767 4.120 0.000 0.000 0.305 70 V C -0.521 175.650 176.094 0.128 0.000 1.257 70 V CA -0.971 61.394 62.300 0.109 0.000 1.057 70 V CB 2.359 34.273 31.823 0.153 0.000 1.075 70 V HN 0.433 nan 8.190 nan 0.000 0.443 71 S N 1.536 117.331 115.700 0.158 0.000 2.736 71 S HA 0.843 5.313 4.470 0.000 0.000 0.285 71 S C -1.182 173.520 174.600 0.170 0.000 1.163 71 S CA -0.490 57.755 58.200 0.074 0.000 1.025 71 S CB 0.621 63.837 63.200 0.027 0.000 1.030 71 S HN 0.940 nan 8.310 nan 0.000 0.486 72 F N 1.172 121.107 119.950 -0.025 0.000 2.726 72 F HA 0.781 5.308 4.527 0.000 0.000 0.324 72 F C -1.055 174.730 175.800 -0.024 0.000 1.140 72 F CA -1.057 56.928 58.000 -0.025 0.000 0.964 72 F CB 0.925 39.906 39.000 -0.032 0.000 1.399 72 F HN 0.248 nan 8.300 nan 0.000 0.491 73 D N 0.968 121.484 120.400 0.193 0.000 2.505 73 D HA 0.327 4.967 4.640 0.000 0.000 0.249 73 D C -1.441 174.951 176.300 0.154 0.000 1.082 73 D CA -0.309 53.731 54.000 0.066 0.000 0.839 73 D CB 2.215 43.038 40.800 0.039 0.000 1.317 73 D HN 0.598 nan 8.370 nan 0.000 0.497 74 S N 1.202 116.951 115.700 0.081 0.000 2.454 74 S HA 0.162 4.632 4.470 0.000 0.000 0.306 74 S C 0.588 175.214 174.600 0.043 0.000 1.100 74 S CA -0.605 57.653 58.200 0.097 0.000 1.087 74 S CB 1.272 64.530 63.200 0.095 0.000 1.019 74 S HN 0.159 nan 8.310 nan 0.000 0.480 75 D N 3.396 123.820 120.400 0.041 0.000 2.221 75 D HA -0.055 4.585 4.640 0.000 0.000 0.204 75 D C 1.493 177.800 176.300 0.012 0.000 0.982 75 D CA 1.482 55.495 54.000 0.020 0.000 0.857 75 D CB -0.039 40.772 40.800 0.019 0.000 0.934 75 D HN 0.612 nan 8.370 nan 0.000 0.475 76 T N -0.011 114.558 114.554 0.023 0.000 2.925 76 T HA 0.128 4.478 4.350 0.000 0.000 0.245 76 T C 2.083 176.802 174.700 0.033 0.000 1.025 76 T CA 0.236 62.351 62.100 0.025 0.000 1.149 76 T CB 0.105 68.997 68.868 0.041 0.000 0.866 76 T HN 0.061 nan 8.240 nan 0.000 0.437 77 L N 0.276 121.521 121.223 0.037 0.000 2.375 77 L HA 0.332 4.672 4.340 0.000 0.000 0.215 77 L C 1.657 178.514 176.870 -0.022 0.000 1.108 77 L CA 0.267 55.129 54.840 0.037 0.000 0.830 77 L CB -0.704 41.357 42.059 0.004 0.000 0.959 77 L HN 0.530 nan 8.230 nan 0.000 0.457 78 G N 0.649 109.426 108.800 -0.038 0.000 2.466 78 G HA2 -0.214 3.746 3.960 0.000 0.000 0.218 78 G HA3 -0.214 3.746 3.960 0.000 0.000 0.218 78 G C -0.590 174.241 174.900 -0.115 0.000 1.237 78 G CA -0.647 44.413 45.100 -0.066 0.000 0.954 78 G HN 0.149 nan 8.290 nan 0.000 0.580 79 K N 0.561 120.882 120.400 -0.131 0.000 2.349 79 K HA 0.541 4.861 4.320 0.000 0.000 0.289 79 K C -0.100 176.338 176.600 -0.270 0.000 1.064 79 K CA 0.177 56.358 56.287 -0.176 0.000 0.947 79 K CB 0.780 33.211 32.500 -0.115 0.000 1.007 79 K HN 0.396 nan 8.250 nan 0.000 0.478 80 I N 3.212 123.491 120.570 -0.484 0.000 2.433 80 I HA 0.287 4.457 4.170 0.000 0.000 0.292 80 I C -0.355 175.430 176.117 -0.553 0.000 1.001 80 I CA -0.841 60.093 61.300 -0.610 0.000 1.119 80 I CB 1.682 39.076 38.000 -1.011 0.000 1.289 80 I HN 0.384 nan 8.210 nan 0.000 0.438 81 K N 6.732 126.968 120.400 -0.275 0.000 2.471 81 K HA 0.612 4.932 4.320 0.000 0.000 0.252 81 K C -1.146 175.420 176.600 -0.057 0.000 0.938 81 K CA -0.595 55.614 56.287 -0.129 0.000 0.796 81 K CB 2.793 35.263 32.500 -0.050 0.000 1.161 81 K HN 0.470 nan 8.250 nan 0.000 0.425 82 I N 3.540 124.106 120.570 -0.007 0.000 2.331 82 I HA 0.331 4.501 4.170 0.000 0.000 0.292 82 I C -0.096 176.032 176.117 0.018 0.000 0.998 82 I CA -0.665 60.639 61.300 0.006 0.000 1.267 82 I CB 0.732 38.746 38.000 0.023 0.000 1.386 82 I HN 0.286 nan 8.210 nan 0.000 0.476 83 R N 5.290 125.803 120.500 0.021 0.000 2.500 83 R HA 0.349 4.689 4.340 0.000 0.000 0.299 83 R C -0.878 175.436 176.300 0.024 0.000 1.038 83 R CA -0.801 55.313 56.100 0.023 0.000 0.903 83 R CB 1.267 31.581 30.300 0.024 0.000 1.177 83 R HN 0.574 nan 8.270 nan 0.000 0.455 84 N N 0.234 118.946 118.700 0.020 0.000 2.482 84 N HA 0.066 4.807 4.740 0.000 0.000 0.260 84 N C 1.015 176.531 175.510 0.010 0.000 1.236 84 N CA 1.181 54.241 53.050 0.017 0.000 0.938 84 N CB 0.841 39.338 38.487 0.015 0.000 1.128 84 N HN 0.773 nan 8.380 nan 0.000 0.448 85 G N 0.575 109.378 108.800 0.004 0.000 2.283 85 G HA2 -0.264 3.696 3.960 0.000 0.000 0.280 85 G HA3 -0.264 3.696 3.960 0.000 0.000 0.280 85 G C -0.161 174.736 174.900 -0.004 0.000 1.029 85 G CA 0.533 45.632 45.100 -0.002 0.000 0.840 85 G HN 0.412 nan 8.290 nan 0.000 0.505 86 K N 0.537 120.937 120.400 -0.000 0.000 2.123 86 K HA 0.607 4.927 4.320 0.000 0.000 0.259 86 K C 0.807 177.397 176.600 -0.017 0.000 0.960 86 K CA -0.027 56.253 56.287 -0.011 0.000 0.872 86 K CB 1.665 34.158 32.500 -0.012 0.000 1.079 86 K HN 0.487 nan 8.250 nan 0.000 0.440 87 S N 0.283 115.963 115.700 -0.033 0.000 2.669 87 S HA 0.152 4.622 4.470 0.000 0.000 0.270 87 S C 0.513 175.074 174.600 -0.064 0.000 1.225 87 S CA -0.413 57.763 58.200 -0.039 0.000 0.991 87 S CB 0.825 63.998 63.200 -0.044 0.000 0.987 87 S HN 0.412 nan 8.310 nan 0.000 0.552 88 D N 1.486 121.847 120.400 -0.065 0.000 2.116 88 D HA -0.071 4.569 4.640 0.000 0.000 0.193 88 D C 2.228 178.405 176.300 -0.204 0.000 0.998 88 D CA 2.025 55.961 54.000 -0.108 0.000 0.836 88 D CB -0.895 39.859 40.800 -0.076 0.000 0.951 88 D HN 0.708 nan 8.370 nan 0.000 0.449 89 A N 0.591 123.314 122.820 -0.162 0.000 1.908 89 A HA -0.283 4.037 4.320 0.000 0.000 0.218 89 A C 2.107 179.562 177.584 -0.215 0.000 1.181 89 A CA 1.814 53.738 52.037 -0.189 0.000 0.627 89 A CB -0.731 18.198 19.000 -0.119 0.000 0.818 89 A HN 0.268 nan 8.150 nan 0.000 0.445 90 Q N -1.032 118.676 119.800 -0.154 0.000 2.124 90 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 90 Q C 2.178 178.078 176.000 -0.167 0.000 0.977 90 Q CA 1.649 57.374 55.803 -0.130 0.000 0.850 90 Q CB -0.298 28.395 28.738 -0.076 0.000 0.901 90 Q HN 0.748 nan 8.270 nan 0.000 0.429 91 M N 0.339 119.820 119.600 -0.198 0.000 2.159 91 M HA -0.175 4.305 4.480 0.000 0.000 0.263 91 M C 2.115 178.132 176.300 -0.471 0.000 1.063 91 M CA 1.289 56.479 55.300 -0.184 0.000 1.110 91 M CB -0.198 32.340 32.600 -0.104 0.000 1.374 91 M HN -0.012 nan 8.290 nan 0.000 0.411 92 K N 0.671 120.543 120.400 -0.881 0.000 2.442 92 K HA -0.115 4.205 4.320 0.000 0.000 0.198 92 K C 1.247 177.460 176.600 -0.645 0.000 1.042 92 K CA 0.906 56.295 56.287 -1.496 0.000 0.958 92 K CB 0.163 31.988 32.500 -1.124 0.000 0.766 92 K HN 0.404 nan 8.250 nan 0.000 0.474 93 E N 0.236 120.246 120.200 -0.317 0.000 2.385 93 E HA -0.065 4.285 4.350 0.000 0.000 0.194 93 E C -0.150 176.440 176.600 -0.017 0.000 1.013 93 E CA 0.007 56.335 56.400 -0.121 0.000 0.866 93 E CB 0.306 29.951 29.700 -0.092 0.000 0.832 93 E HN 0.155 nan 8.360 nan 0.000 0.500 94 E N 1.636 121.846 120.200 0.016 0.000 2.392 94 E HA -0.047 4.303 4.350 0.000 0.000 0.264 94 E C -0.818 175.900 176.600 0.197 0.000 1.024 94 E CA 0.110 56.579 56.400 0.115 0.000 0.903 94 E CB 0.670 30.461 29.700 0.152 0.000 0.963 94 E HN -0.111 nan 8.360 nan 0.000 0.432 95 D N 2.310 122.778 120.400 0.113 0.000 2.494 95 D HA 0.500 5.140 4.640 0.000 0.000 0.217 95 D C -1.332 175.000 176.300 0.053 0.000 1.153 95 D CA -0.056 53.997 54.000 0.089 0.000 0.954 95 D CB -0.211 40.617 40.800 0.047 0.000 1.034 95 D HN 0.456 nan 8.370 nan 0.000 0.518 96 A N 2.882 125.733 122.820 0.051 0.000 2.540 96 A HA 0.315 4.635 4.320 0.000 0.000 0.291 96 A C 0.158 177.659 177.584 -0.138 0.000 1.083 96 A CA -0.694 51.319 52.037 -0.041 0.000 0.650 96 A CB 0.835 19.810 19.000 -0.042 0.000 1.292 96 A HN 0.287 nan 8.150 nan 0.000 0.435 97 D N -0.398 119.897 120.400 -0.174 0.000 2.183 97 D HA 0.156 4.796 4.640 0.000 0.000 0.205 97 D C 0.086 176.202 176.300 -0.307 0.000 0.962 97 D CA 1.408 55.269 54.000 -0.233 0.000 0.849 97 D CB 0.241 40.947 40.800 -0.156 0.000 0.978 97 D HN 0.373 nan 8.370 nan 0.000 0.488 98 L N 0.863 121.947 121.223 -0.231 0.000 2.436 98 L HA 0.388 4.728 4.340 0.000 0.000 0.268 98 L C -0.992 175.825 176.870 -0.088 0.000 0.974 98 L CA -0.740 53.985 54.840 -0.192 0.000 0.826 98 L CB 3.252 45.212 42.059 -0.165 0.000 1.291 98 L HN -0.352 nan 8.230 nan 0.000 0.406 99 V N 4.032 123.977 119.914 0.052 0.000 2.495 99 V HA 0.514 4.634 4.120 0.000 0.000 0.298 99 V C -0.172 175.983 176.094 0.102 0.000 1.031 99 V CA -0.367 62.005 62.300 0.120 0.000 0.871 99 V CB 2.354 34.357 31.823 0.299 0.000 0.988 99 V HN 0.497 nan 8.190 nan 0.000 0.432 100 I N 3.512 124.103 120.570 0.035 0.000 2.406 100 I HA 0.500 4.670 4.170 0.000 0.000 0.290 100 I C -0.243 175.904 176.117 0.049 0.000 0.999 100 I CA -0.085 61.228 61.300 0.022 0.000 1.124 100 I CB 2.087 39.995 38.000 -0.154 0.000 1.289 100 I HN 0.532 nan 8.210 nan 0.000 0.441 101 T N 7.196 121.826 114.554 0.127 0.000 2.906 101 T HA 0.349 4.699 4.350 0.000 0.000 0.302 101 T C -2.573 172.229 174.700 0.169 0.000 1.002 101 T CA -1.247 60.920 62.100 0.112 0.000 0.988 101 T CB 1.673 70.596 68.868 0.091 0.000 0.972 101 T HN 0.309 nan 8.240 nan 0.000 0.447 102 P HA 0.249 nan 4.420 nan 0.000 0.269 102 P C -0.886 176.468 177.300 0.090 0.000 1.215 102 P CA -0.307 62.899 63.100 0.176 0.000 0.780 102 P CB 0.804 32.575 31.700 0.118 0.000 0.898 103 V N 2.836 122.796 119.914 0.076 0.000 2.443 103 V HA 0.188 4.308 4.120 0.000 0.000 0.293 103 V C 0.336 176.370 176.094 -0.099 0.000 1.021 103 V CA -0.376 61.927 62.300 0.005 0.000 0.848 103 V CB 1.393 33.246 31.823 0.050 0.000 0.998 103 V HN 0.458 nan 8.190 nan 0.000 0.424 104 E N 3.814 123.872 120.200 -0.237 0.000 1.998 104 E HA 0.413 4.763 4.350 0.000 0.000 0.257 104 E C 0.776 177.347 176.600 -0.049 0.000 1.038 104 E CA -0.085 56.028 56.400 -0.478 0.000 0.869 104 E CB 1.119 30.378 29.700 -0.736 0.000 1.135 104 E HN 0.883 nan 8.360 nan 0.000 0.430 105 G N 2.053 110.913 108.800 0.099 0.000 3.695 105 G HA2 0.022 3.982 3.960 0.000 0.000 0.277 105 G HA3 0.022 3.982 3.960 0.000 0.000 0.277 105 G C 0.674 175.659 174.900 0.142 0.000 1.001 105 G CA -0.644 44.519 45.100 0.105 0.000 0.837 105 G HN 0.417 nan 8.290 nan 0.000 0.492 106 R N -0.290 120.362 120.500 0.254 0.000 3.267 106 R HA -0.231 4.109 4.340 0.000 0.000 0.254 106 R C 1.397 177.735 176.300 0.064 0.000 0.993 106 R CA 0.868 57.050 56.100 0.137 0.000 0.670 106 R CB -1.725 28.616 30.300 0.069 0.000 1.125 106 R HN 0.454 nan 8.270 nan 0.000 0.434 107 A N -0.363 122.503 122.820 0.077 0.000 2.209 107 A HA 0.174 4.494 4.320 0.000 0.000 0.212 107 A C 0.367 177.946 177.584 -0.007 0.000 1.158 107 A CA 0.644 52.696 52.037 0.025 0.000 0.742 107 A CB 0.262 19.273 19.000 0.019 0.000 0.790 107 A HN 0.183 nan 8.150 nan 0.000 0.472 108 L N -0.377 120.837 121.223 -0.015 0.000 2.385 108 L HA 0.326 4.666 4.340 0.000 0.000 0.273 108 L C 0.008 176.829 176.870 -0.081 0.000 0.990 108 L CA -0.753 54.056 54.840 -0.052 0.000 0.821 108 L CB 1.761 43.787 42.059 -0.055 0.000 1.279 108 L HN 0.375 nan 8.230 nan 0.000 0.412 109 E N 3.123 123.277 120.200 -0.078 0.000 2.417 109 E HA 0.389 4.739 4.350 0.000 0.000 0.261 109 E C -1.503 175.025 176.600 -0.120 0.000 1.000 109 E CA 0.071 56.419 56.400 -0.086 0.000 0.919 109 E CB 0.618 30.277 29.700 -0.068 0.000 0.955 109 E HN 0.430 nan 8.360 nan 0.000 0.455 110 V N 3.843 123.669 119.914 -0.146 0.000 2.851 110 V HA 0.152 4.272 4.120 0.000 0.000 0.307 110 V C -0.448 175.540 176.094 -0.177 0.000 1.129 110 V CA -0.909 61.276 62.300 -0.191 0.000 0.932 110 V CB 2.504 34.151 31.823 -0.293 0.000 1.024 110 V HN 0.706 nan 8.190 nan 0.000 0.426 111 T N 3.216 117.670 114.554 -0.167 0.000 3.151 111 T HA 0.167 4.517 4.350 0.000 0.000 0.332 111 T C 1.319 175.912 174.700 -0.179 0.000 1.245 111 T CA -0.128 61.889 62.100 -0.138 0.000 1.019 111 T CB 0.769 69.576 68.868 -0.100 0.000 1.109 111 T HN 0.465 nan 8.240 nan 0.000 0.621 112 V N 2.519 122.313 119.914 -0.200 0.000 2.527 112 V HA -0.206 3.914 4.120 0.000 0.000 0.255 112 V C 2.577 178.566 176.094 -0.175 0.000 1.081 112 V CA 2.338 64.497 62.300 -0.234 0.000 1.092 112 V CB -0.862 30.850 31.823 -0.185 0.000 0.673 112 V HN 0.877 nan 8.190 nan 0.000 0.470 113 G N -1.420 107.312 108.800 -0.113 0.000 2.572 113 G HA2 -0.148 3.812 3.960 0.000 0.000 0.216 113 G HA3 -0.148 3.812 3.960 0.000 0.000 0.216 113 G C 1.423 176.286 174.900 -0.062 0.000 1.133 113 G CA 0.269 45.327 45.100 -0.070 0.000 0.791 113 G HN 0.572 nan 8.290 nan 0.000 0.538 114 Q N -0.192 119.556 119.800 -0.088 0.000 2.269 114 Q HA 0.020 4.360 4.340 0.000 0.000 0.201 114 Q C 0.493 176.467 176.000 -0.044 0.000 0.946 114 Q CA 0.155 55.923 55.803 -0.058 0.000 0.877 114 Q CB 0.139 28.840 28.738 -0.062 0.000 0.963 114 Q HN 0.330 nan 8.270 nan 0.000 0.472 115 N N -0.190 118.433 118.700 -0.129 0.000 2.735 115 N HA -0.198 4.542 4.740 0.000 0.000 0.248 115 N C 0.206 175.782 175.510 0.110 0.000 1.083 115 N CA 0.655 53.666 53.050 -0.064 0.000 0.703 115 N CB -1.210 37.376 38.487 0.166 0.000 1.005 115 N HN 0.317 nan 8.380 nan 0.000 0.550 116 L N -1.276 119.938 121.223 -0.015 0.000 2.388 116 L HA 0.103 4.443 4.340 0.000 0.000 0.209 116 L C 0.541 177.524 176.870 0.190 0.000 1.061 116 L CA 0.933 55.861 54.840 0.147 0.000 0.834 116 L CB 0.344 42.441 42.059 0.062 0.000 1.029 116 L HN -0.020 nan 8.230 nan 0.000 0.473 117 T N 0.254 114.749 114.554 -0.098 0.000 2.812 117 T HA 0.530 4.880 4.350 0.000 0.000 0.282 117 T C -1.059 173.403 174.700 -0.396 0.000 0.990 117 T CA -0.199 61.835 62.100 -0.110 0.000 0.960 117 T CB 1.372 70.157 68.868 -0.139 0.000 0.948 117 T HN -0.236 nan 8.240 nan 0.000 0.438 118 F N 1.576 121.377 119.950 -0.248 0.000 2.520 118 F HA 0.464 4.991 4.527 0.000 0.000 0.322 118 F C 0.491 176.052 175.800 -0.399 0.000 1.103 118 F CA -1.115 56.559 58.000 -0.543 0.000 0.926 118 F CB 1.782 40.064 39.000 -1.197 0.000 1.154 118 F HN 0.465 nan 8.300 nan 0.000 0.453 119 E N 1.106 121.260 120.200 -0.076 0.000 2.197 119 E HA 0.509 4.859 4.350 0.000 0.000 0.281 119 E C 0.306 177.203 176.600 0.494 0.000 0.995 119 E CA -0.299 56.209 56.400 0.180 0.000 0.808 119 E CB 1.327 31.085 29.700 0.095 0.000 1.093 119 E HN 0.865 nan 8.360 nan 0.000 0.394 120 G N 3.181 112.310 108.800 0.548 0.000 3.519 120 G HA2 0.018 3.978 3.960 0.000 0.000 0.269 120 G HA3 0.018 3.978 3.960 0.000 0.000 0.269 120 G C 0.154 175.321 174.900 0.445 0.000 1.028 120 G CA -0.215 45.231 45.100 0.578 0.000 0.809 120 G HN 0.532 nan 8.290 nan 0.000 0.521 121 T N 1.981 116.706 114.554 0.285 0.000 2.867 121 T HA 0.278 4.628 4.350 0.000 0.000 0.290 121 T C -0.397 174.439 174.700 0.226 0.000 1.025 121 T CA 0.903 63.077 62.100 0.123 0.000 1.146 121 T CB -0.149 68.775 68.868 0.092 0.000 1.024 121 T HN 0.450 nan 8.240 nan 0.000 0.519 122 F N 0.203 120.263 119.950 0.184 0.000 2.645 122 F HA 0.753 5.280 4.527 0.000 0.000 0.310 122 F C -0.763 175.129 175.800 0.153 0.000 1.102 122 F CA -1.692 56.395 58.000 0.147 0.000 0.952 122 F CB 1.544 40.628 39.000 0.141 0.000 1.326 122 F HN 0.482 nan 8.300 nan 0.000 0.456 123 K N 1.279 121.898 120.400 0.364 0.000 2.281 123 K HA 0.880 5.200 4.320 0.000 0.000 0.242 123 K C -1.470 175.332 176.600 0.337 0.000 0.971 123 K CA -1.019 55.421 56.287 0.254 0.000 0.834 123 K CB 2.623 35.216 32.500 0.155 0.000 1.181 123 K HN 1.121 nan 8.250 nan 0.000 0.435 124 V N -1.197 118.873 119.914 0.259 0.000 2.760 124 V HA 0.548 4.668 4.120 0.000 0.000 0.309 124 V C -1.865 174.369 176.094 0.234 0.000 1.077 124 V CA -0.785 61.654 62.300 0.232 0.000 0.910 124 V CB 1.385 33.322 31.823 0.191 0.000 1.008 124 V HN 0.961 nan 8.190 nan 0.000 0.424 125 W N 5.079 126.398 121.300 0.032 0.000 2.331 125 W HA 0.486 5.146 4.660 0.000 0.000 0.306 125 W C 0.133 176.655 176.519 0.005 0.000 1.162 125 W CA -0.907 56.448 57.345 0.017 0.000 1.232 125 W CB 0.872 30.338 29.460 0.010 0.000 1.235 125 W HN 0.907 nan 8.180 nan 0.000 0.479 126 N N 5.092 123.655 118.700 -0.227 0.000 2.602 126 N HA 0.004 4.744 4.740 0.000 0.000 0.238 126 N C 0.230 175.328 175.510 -0.686 0.000 1.084 126 N CA -0.042 52.797 53.050 -0.353 0.000 0.952 126 N CB -0.056 38.351 38.487 -0.134 0.000 1.244 126 N HN 0.718 nan 8.380 nan 0.000 0.512 127 N N 2.618 120.714 118.700 -1.006 0.000 2.346 127 N HA 0.031 4.771 4.740 0.000 0.000 0.225 127 N C -0.699 174.550 175.510 -0.436 0.000 1.144 127 N CA -0.058 52.380 53.050 -1.020 0.000 0.837 127 N CB 0.417 38.025 38.487 -1.466 0.000 1.069 127 N HN 0.395 nan 8.380 nan 0.000 0.487 128 T N -0.871 113.524 114.554 -0.265 0.000 2.952 128 T HA 0.087 4.437 4.350 0.000 0.000 0.286 128 T C 1.287 175.951 174.700 -0.059 0.000 1.024 128 T CA -0.657 61.377 62.100 -0.110 0.000 1.029 128 T CB 1.716 70.605 68.868 0.036 0.000 1.094 128 T HN 0.193 nan 8.240 nan 0.000 0.515 129 S N 0.621 116.286 115.700 -0.058 0.000 2.607 129 S HA 0.110 4.580 4.470 0.000 0.000 0.224 129 S C 0.634 175.225 174.600 -0.015 0.000 0.969 129 S CA -0.069 58.106 58.200 -0.043 0.000 0.927 129 S CB -0.073 63.089 63.200 -0.062 0.000 0.772 129 S HN 0.608 nan 8.310 nan 0.000 0.533 130 R N 1.010 121.537 120.500 0.044 0.000 2.725 130 R HA 0.386 4.726 4.340 0.000 0.000 0.277 130 R C -1.148 175.287 176.300 0.226 0.000 0.987 130 R CA -0.824 55.344 56.100 0.114 0.000 0.901 130 R CB 1.155 31.486 30.300 0.052 0.000 1.207 130 R HN 0.151 nan 8.270 nan 0.000 0.463 131 K N 3.996 124.481 120.400 0.141 0.000 2.472 131 K HA 0.029 4.349 4.320 0.000 0.000 0.280 131 K C -0.659 175.960 176.600 0.033 0.000 1.028 131 K CA 0.244 56.576 56.287 0.075 0.000 1.045 131 K CB 0.356 32.887 32.500 0.052 0.000 0.902 131 K HN 0.512 nan 8.250 nan 0.000 0.478 132 I N 3.817 124.311 120.570 -0.126 0.000 2.648 132 I HA 0.267 4.437 4.170 0.000 0.000 0.304 132 I C -0.931 175.034 176.117 -0.252 0.000 1.009 132 I CA -0.921 60.133 61.300 -0.409 0.000 1.114 132 I CB 1.492 39.122 38.000 -0.616 0.000 1.293 132 I HN 0.725 nan 8.210 nan 0.000 0.449 133 N N 7.617 126.143 118.700 -0.290 0.000 2.296 133 N HA 0.462 5.202 4.740 0.000 0.000 0.294 133 N C -1.269 174.107 175.510 -0.224 0.000 1.033 133 N CA -0.385 52.560 53.050 -0.175 0.000 0.839 133 N CB 2.500 40.926 38.487 -0.102 0.000 1.395 133 N HN 0.405 nan 8.380 nan 0.000 0.479 134 I N 1.430 121.880 120.570 -0.201 0.000 2.328 134 I HA 0.179 4.349 4.170 0.000 0.000 0.287 134 I C 0.996 176.961 176.117 -0.253 0.000 1.012 134 I CA -0.268 60.797 61.300 -0.392 0.000 1.195 134 I CB 1.172 38.809 38.000 -0.606 0.000 1.350 134 I HN 0.608 nan 8.210 nan 0.000 0.464 135 T N 0.641 115.082 114.554 -0.188 0.000 3.111 135 T HA 0.462 4.812 4.350 0.000 0.000 0.284 135 T C 0.296 174.960 174.700 -0.060 0.000 0.983 135 T CA -0.340 61.786 62.100 0.044 0.000 0.900 135 T CB 0.515 69.455 68.868 0.120 0.000 1.132 135 T HN 0.695 nan 8.240 nan 0.000 0.531 136 G N 0.896 109.481 108.800 -0.359 0.000 2.646 136 G HA2 0.602 4.562 3.960 0.000 0.000 0.291 136 G HA3 0.602 4.562 3.960 0.000 0.000 0.291 136 G C -2.073 172.497 174.900 -0.550 0.000 1.445 136 G CA -0.725 43.934 45.100 -0.736 0.000 0.814 136 G HN 0.335 nan 8.290 nan 0.000 0.495 137 M N 0.630 119.913 119.600 -0.528 0.000 2.426 137 M HA 0.532 5.012 4.480 0.000 0.000 0.289 137 M C -2.396 173.968 176.300 0.106 0.000 1.168 137 M CA -0.459 54.815 55.300 -0.045 0.000 0.933 137 M CB 2.046 34.752 32.600 0.177 0.000 1.750 137 M HN 0.760 nan 8.290 nan 0.000 0.494 138 Q N 3.893 123.779 119.800 0.143 0.000 2.289 138 Q HA 0.527 4.867 4.340 0.000 0.000 0.270 138 Q C -1.771 174.323 176.000 0.157 0.000 1.038 138 Q CA -0.618 55.278 55.803 0.155 0.000 0.812 138 Q CB 2.381 31.201 28.738 0.137 0.000 1.300 138 Q HN 0.784 nan 8.270 nan 0.000 0.427 139 M N 4.033 123.694 119.600 0.102 0.000 2.061 139 M HA 0.329 4.809 4.480 0.000 0.000 0.346 139 M C -1.214 175.232 176.300 0.243 0.000 1.112 139 M CA -0.466 54.870 55.300 0.061 0.000 1.021 139 M CB 1.206 33.733 32.600 -0.121 0.000 1.530 139 M HN 0.403 nan 8.290 nan 0.000 0.437 140 V N 7.548 127.653 119.914 0.318 0.000 2.370 140 V HA 0.342 4.462 4.120 0.000 0.000 0.279 140 V C -2.139 174.176 176.094 0.368 0.000 1.029 140 V CA -1.768 60.724 62.300 0.320 0.000 0.870 140 V CB 1.364 33.363 31.823 0.292 0.000 0.984 140 V HN 0.614 nan 8.190 nan 0.000 0.451 141 P HA 0.089 nan 4.420 nan 0.000 0.264 141 P C -0.490 176.767 177.300 -0.072 0.000 1.193 141 P CA -0.090 63.031 63.100 0.035 0.000 0.763 141 P CB 0.457 32.276 31.700 0.198 0.000 0.810 142 K N 4.355 124.638 120.400 -0.195 0.000 2.258 142 K HA 0.267 4.587 4.320 0.000 0.000 0.284 142 K C -0.147 176.429 176.600 -0.041 0.000 1.051 142 K CA -0.534 55.692 56.287 -0.102 0.000 0.923 142 K CB 0.142 32.571 32.500 -0.119 0.000 1.046 142 K HN 0.398 nan 8.250 nan 0.000 0.474 143 I N 5.120 125.690 120.570 -0.000 0.000 2.587 143 I HA -0.104 4.066 4.170 0.000 0.000 0.284 143 I C 0.561 176.693 176.117 0.025 0.000 1.134 143 I CA -0.301 61.041 61.300 0.069 0.000 1.410 143 I CB 0.012 38.045 38.000 0.056 0.000 1.392 143 I HN 0.740 nan 8.210 nan 0.000 0.545 144 N N 7.749 126.464 118.700 0.026 0.000 2.347 144 N HA 0.233 4.973 4.740 0.000 0.000 0.253 144 N C -2.099 173.413 175.510 0.003 0.000 1.274 144 N CA -1.515 51.532 53.050 -0.004 0.000 0.941 144 N CB -0.178 38.298 38.487 -0.018 0.000 1.200 144 N HN 0.186 nan 8.380 nan 0.000 0.514 145 P HA -0.051 nan 4.420 nan 0.000 0.221 145 P C 0.178 177.478 177.300 0.000 0.000 1.145 145 P CA 1.200 64.298 63.100 -0.003 0.000 0.795 145 P CB 0.112 31.807 31.700 -0.008 0.000 0.775 146 S N -0.858 114.841 115.700 -0.001 0.000 2.710 146 S HA 0.091 4.561 4.470 0.000 0.000 0.224 146 S C 0.470 175.074 174.600 0.007 0.000 0.948 146 S CA -0.068 58.130 58.200 -0.002 0.000 0.949 146 S CB -0.772 62.422 63.200 -0.011 0.000 0.778 146 S HN 0.193 nan 8.310 nan 0.000 0.498 147 K N -0.286 120.128 120.400 0.022 0.000 3.160 147 K HA -0.200 4.120 4.320 0.000 0.000 0.280 147 K C -0.058 176.583 176.600 0.068 0.000 1.154 147 K CA 0.592 56.908 56.287 0.048 0.000 0.822 147 K CB -2.056 30.466 32.500 0.037 0.000 1.239 147 K HN 0.441 nan 8.250 nan 0.000 0.489 148 A N 0.781 123.630 122.820 0.049 0.000 2.356 148 A HA 0.882 5.202 4.320 0.000 0.000 0.323 148 A C -0.511 177.126 177.584 0.088 0.000 1.119 148 A CA -0.723 51.314 52.037 -0.000 0.000 0.790 148 A CB 0.825 19.785 19.000 -0.066 0.000 1.273 148 A HN 0.432 nan 8.150 nan 0.000 0.452 149 F N -0.594 119.334 119.950 -0.037 0.000 2.619 149 F HA 0.614 5.141 4.527 0.000 0.000 0.308 149 F C -0.865 174.912 175.800 -0.038 0.000 1.097 149 F CA -1.315 56.652 58.000 -0.055 0.000 0.953 149 F CB 0.814 39.794 39.000 -0.034 0.000 1.287 149 F HN 0.284 nan 8.300 nan 0.000 0.446 150 V N 2.716 122.694 119.914 0.108 0.000 2.458 150 V HA 0.278 4.398 4.120 0.000 0.000 0.287 150 V C 1.009 177.238 176.094 0.224 0.000 1.009 150 V CA 1.189 63.527 62.300 0.064 0.000 1.091 150 V CB 0.377 32.216 31.823 0.027 0.000 0.960 150 V HN 1.114 nan 8.190 nan 0.000 0.476 151 G N 3.400 112.235 108.800 0.059 0.000 3.605 151 G HA2 0.208 4.168 3.960 0.000 0.000 0.277 151 G HA3 0.208 4.168 3.960 0.000 0.000 0.277 151 G C 0.625 175.628 174.900 0.171 0.000 1.093 151 G CA 0.418 45.609 45.100 0.152 0.000 0.821 151 G HN 0.754 nan 8.290 nan 0.000 0.532 152 S N 0.181 115.997 115.700 0.194 0.000 2.641 152 S HA 0.461 4.931 4.470 0.000 0.000 0.261 152 S C 0.866 175.607 174.600 0.234 0.000 1.257 152 S CA 0.148 58.463 58.200 0.191 0.000 0.983 152 S CB 0.853 64.174 63.200 0.201 0.000 0.990 152 S HN 0.668 nan 8.310 nan 0.000 0.572 153 S N 1.006 116.818 115.700 0.186 0.000 2.552 153 S HA 0.134 4.604 4.470 0.000 0.000 0.289 153 S C -0.191 174.514 174.600 0.175 0.000 1.304 153 S CA -0.635 57.656 58.200 0.151 0.000 1.063 153 S CB -0.388 62.873 63.200 0.101 0.000 0.848 153 S HN 0.787 nan 8.310 nan 0.000 0.499 154 N N 1.959 120.727 118.700 0.113 0.000 2.540 154 N HA 0.294 5.034 4.740 0.000 0.000 0.275 154 N C -1.735 173.747 175.510 -0.047 0.000 1.053 154 N CA -0.320 52.742 53.050 0.020 0.000 0.876 154 N CB 1.822 40.403 38.487 0.156 0.000 1.284 154 N HN 0.710 nan 8.380 nan 0.000 0.518 155 T N 1.593 116.065 114.554 -0.137 0.000 2.864 155 T HA 0.379 4.729 4.350 0.000 0.000 0.299 155 T C -0.256 174.382 174.700 -0.103 0.000 1.011 155 T CA -0.356 61.694 62.100 -0.084 0.000 0.975 155 T CB 0.953 69.785 68.868 -0.061 0.000 0.962 155 T HN 0.219 nan 8.240 nan 0.000 0.448 156 S N 2.319 118.001 115.700 -0.030 0.000 2.654 156 S HA 0.847 5.317 4.470 0.000 0.000 0.283 156 S C 0.061 174.669 174.600 0.012 0.000 1.180 156 S CA -0.839 57.378 58.200 0.029 0.000 1.021 156 S CB 1.219 64.501 63.200 0.136 0.000 1.018 156 S HN 0.876 nan 8.310 nan 0.000 0.532 157 S N 0.961 116.669 115.700 0.013 0.000 2.588 157 S HA 0.916 5.386 4.470 0.000 0.000 0.275 157 S C -1.107 173.441 174.600 -0.086 0.000 1.130 157 S CA -0.905 57.185 58.200 -0.183 0.000 0.855 157 S CB 1.245 64.341 63.200 -0.172 0.000 1.116 157 S HN 0.780 nan 8.310 nan 0.000 0.472 158 F N -2.112 117.760 119.950 -0.130 0.000 2.817 158 F HA 0.799 5.326 4.527 0.000 0.000 0.317 158 F C -1.245 174.400 175.800 -0.258 0.000 1.168 158 F CA -0.914 56.901 58.000 -0.307 0.000 0.911 158 F CB 1.120 39.909 39.000 -0.352 0.000 1.337 158 F HN 0.500 nan 8.300 nan 0.000 0.464 159 T N 2.104 116.583 114.554 -0.126 0.000 2.892 159 T HA 0.482 4.832 4.350 0.000 0.000 0.311 159 T C -2.877 171.902 174.700 0.133 0.000 1.033 159 T CA -1.177 60.910 62.100 -0.021 0.000 0.991 159 T CB 1.335 70.149 68.868 -0.091 0.000 0.981 159 T HN 0.304 nan 8.240 nan 0.000 0.457 160 P HA 0.193 nan 4.420 nan 0.000 0.266 160 P C -0.818 176.628 177.300 0.245 0.000 1.193 160 P CA -0.279 63.054 63.100 0.388 0.000 0.770 160 P CB 0.603 32.478 31.700 0.291 0.000 0.836 161 V N 1.779 121.828 119.914 0.225 0.000 2.888 161 V HA 0.558 4.678 4.120 0.000 0.000 0.309 161 V C -0.950 175.179 176.094 0.059 0.000 1.114 161 V CA -0.484 61.893 62.300 0.129 0.000 0.940 161 V CB 2.362 34.272 31.823 0.145 0.000 1.021 161 V HN 0.655 nan 8.190 nan 0.000 0.426 162 S N 6.953 122.677 115.700 0.040 0.000 2.451 162 S HA 0.785 5.255 4.470 0.000 0.000 0.301 162 S C -0.774 173.834 174.600 0.012 0.000 1.116 162 S CA -0.654 57.553 58.200 0.011 0.000 1.093 162 S CB 1.245 64.456 63.200 0.019 0.000 1.017 162 S HN 0.661 nan 8.310 nan 0.000 0.482 163 I N 2.697 123.261 120.570 -0.010 0.000 2.411 163 I HA 0.330 4.500 4.170 0.000 0.000 0.284 163 I C -0.737 175.384 176.117 0.006 0.000 1.012 163 I CA -0.772 60.533 61.300 0.008 0.000 1.119 163 I CB 1.434 39.436 38.000 0.003 0.000 1.261 163 I HN 0.542 nan 8.210 nan 0.000 0.448 164 D N 5.246 125.663 120.400 0.029 0.000 2.371 164 D HA 0.108 4.748 4.640 0.000 0.000 0.242 164 D C 0.233 176.556 176.300 0.038 0.000 1.218 164 D CA -0.187 53.834 54.000 0.035 0.000 0.945 164 D CB 0.746 41.571 40.800 0.041 0.000 1.137 164 D HN 0.442 nan 8.370 nan 0.000 0.464 165 E N 0.403 120.624 120.200 0.035 0.000 2.652 165 E HA -0.115 4.235 4.350 0.000 0.000 0.255 165 E C 0.078 176.719 176.600 0.067 0.000 0.952 165 E CA 0.591 57.006 56.400 0.025 0.000 0.947 165 E CB 0.214 29.929 29.700 0.025 0.000 0.912 165 E HN 0.416 nan 8.360 nan 0.000 0.489 166 D N 1.241 121.684 120.400 0.073 0.000 2.978 166 D HA -0.195 4.445 4.640 0.000 0.000 0.205 166 D C -0.581 175.946 176.300 0.379 0.000 1.093 166 D CA 1.577 55.761 54.000 0.307 0.000 1.006 166 D CB -0.375 40.587 40.800 0.271 0.000 1.116 166 D HN 0.557 nan 8.370 nan 0.000 0.419 167 E N -0.522 119.813 120.200 0.224 0.000 2.345 167 E HA 0.426 4.776 4.350 0.000 0.000 0.259 167 E C -0.196 176.561 176.600 0.261 0.000 1.117 167 E CA -0.507 56.010 56.400 0.196 0.000 0.913 167 E CB 1.619 31.386 29.700 0.111 0.000 1.057 167 E HN -0.013 nan 8.360 nan 0.000 0.432 168 V N 1.339 121.366 119.914 0.189 0.000 2.380 168 V HA 0.439 4.559 4.120 0.000 0.000 0.286 168 V C 0.149 176.314 176.094 0.119 0.000 1.015 168 V CA -0.743 61.667 62.300 0.184 0.000 0.834 168 V CB 1.391 33.298 31.823 0.139 0.000 1.009 168 V HN 0.723 nan 8.190 nan 0.000 0.428 169 G N 2.334 111.201 108.800 0.112 0.000 2.416 169 G HA2 0.661 4.621 3.960 0.000 0.000 0.329 169 G HA3 0.661 4.621 3.960 0.000 0.000 0.329 169 G C -0.116 174.835 174.900 0.086 0.000 1.173 169 G CA -0.452 44.698 45.100 0.084 0.000 0.929 169 G HN 0.679 nan 8.290 nan 0.000 0.475 170 T N -1.281 113.311 114.554 0.063 0.000 2.875 170 T HA 0.577 4.927 4.350 0.000 0.000 0.284 170 T C -0.888 173.828 174.700 0.027 0.000 0.995 170 T CA -0.646 61.477 62.100 0.038 0.000 1.060 170 T CB 1.524 70.404 68.868 0.021 0.000 0.967 170 T HN 0.330 nan 8.240 nan 0.000 0.476 171 F N 4.095 123.866 119.950 -0.299 0.000 2.311 171 F HA 0.524 5.051 4.527 0.000 0.000 0.371 171 F C -0.585 175.014 175.800 -0.334 0.000 1.083 171 F CA -1.453 56.317 58.000 -0.382 0.000 1.113 171 F CB 0.515 39.083 39.000 -0.720 0.000 1.349 171 F HN 0.493 nan 8.300 nan 0.000 0.470 172 V N 5.843 125.482 119.914 -0.458 0.000 2.572 172 V HA 0.276 4.396 4.120 0.000 0.000 0.291 172 V C 0.257 176.026 176.094 -0.542 0.000 1.039 172 V CA 0.044 62.133 62.300 -0.352 0.000 1.055 172 V CB 0.153 31.858 31.823 -0.197 0.000 0.969 172 V HN 0.986 nan 8.190 nan 0.000 0.482 173 C N 2.726 121.862 119.300 -0.274 0.000 3.307 173 C HA 1.025 5.485 4.460 0.000 0.000 0.333 173 C C -0.097 174.948 174.990 0.091 0.000 1.291 173 C CA -0.053 58.886 59.018 -0.132 0.000 1.273 173 C CB 1.166 28.826 27.740 -0.132 0.000 1.580 173 C HN 1.329 nan 8.230 nan 0.000 0.481 174 G N 0.336 109.225 108.800 0.148 0.000 2.495 174 G HA2 0.793 4.753 3.960 0.000 0.000 0.294 174 G HA3 0.793 4.753 3.960 0.000 0.000 0.294 174 G C -1.471 173.544 174.900 0.191 0.000 1.397 174 G CA -0.196 45.041 45.100 0.227 0.000 0.790 174 G HN 1.195 nan 8.290 nan 0.000 0.486 175 T N 0.201 114.872 114.554 0.195 0.000 2.933 175 T HA 0.661 5.011 4.350 0.000 0.000 0.305 175 T C -0.845 173.730 174.700 -0.208 0.000 1.092 175 T CA -0.459 61.614 62.100 -0.046 0.000 1.008 175 T CB 1.943 70.741 68.868 -0.117 0.000 1.102 175 T HN 0.550 nan 8.240 nan 0.000 0.469 176 T N 2.986 117.362 114.554 -0.298 0.000 2.779 176 T HA 0.637 4.987 4.350 0.000 0.000 0.280 176 T C -0.734 173.792 174.700 -0.290 0.000 0.987 176 T CA -0.442 61.547 62.100 -0.185 0.000 0.966 176 T CB 0.179 68.998 68.868 -0.081 0.000 0.933 176 T HN 0.336 nan 8.240 nan 0.000 0.442 177 F N 0.611 120.634 119.950 0.121 0.000 2.432 177 F HA 0.535 5.062 4.527 0.000 0.000 0.329 177 F C 1.644 177.505 175.800 0.101 0.000 1.076 177 F CA -0.911 57.170 58.000 0.136 0.000 1.018 177 F CB 0.924 40.038 39.000 0.190 0.000 1.201 177 F HN 0.668 nan 8.300 nan 0.000 0.489 178 G N 0.823 109.786 108.800 0.272 0.000 2.422 178 G HA2 0.227 4.187 3.960 0.000 0.000 0.218 178 G HA3 0.227 4.187 3.960 0.000 0.000 0.218 178 G C 0.273 175.268 174.900 0.157 0.000 1.140 178 G CA 0.802 46.003 45.100 0.168 0.000 0.775 178 G HN 0.760 nan 8.290 nan 0.000 0.545 179 A N -0.443 122.493 122.820 0.192 0.000 2.384 179 A HA 0.784 5.104 4.320 0.000 0.000 0.312 179 A C -2.860 174.815 177.584 0.152 0.000 1.113 179 A CA -1.533 50.585 52.037 0.135 0.000 0.779 179 A CB 1.336 20.396 19.000 0.100 0.000 1.307 179 A HN 0.032 nan 8.150 nan 0.000 0.436 180 P HA 0.210 nan 4.420 nan 0.000 0.271 180 P C -0.479 176.870 177.300 0.081 0.000 1.216 180 P CA -0.075 63.092 63.100 0.112 0.000 0.771 180 P CB 0.315 32.061 31.700 0.077 0.000 0.864 181 I N 2.264 122.895 120.570 0.101 0.000 2.575 181 I HA 0.416 4.586 4.170 0.000 0.000 0.285 181 I C 0.754 176.889 176.117 0.030 0.000 1.085 181 I CA -0.152 61.142 61.300 -0.010 0.000 1.403 181 I CB 0.144 38.067 38.000 -0.128 0.000 1.409 181 I HN 0.377 nan 8.210 nan 0.000 0.557 182 A N 4.275 127.084 122.820 -0.018 0.000 2.539 182 A HA 0.729 5.049 4.320 0.000 0.000 0.296 182 A C 0.427 177.995 177.584 -0.028 0.000 1.073 182 A CA -0.061 51.974 52.037 -0.003 0.000 0.700 182 A CB 1.347 20.346 19.000 -0.001 0.000 1.296 182 A HN 0.745 nan 8.150 nan 0.000 0.405 183 A N 0.312 123.126 122.820 -0.011 0.000 2.066 183 A HA 0.243 4.563 4.320 0.000 0.000 0.218 183 A C 1.136 178.703 177.584 -0.029 0.000 1.157 183 A CA 1.546 53.571 52.037 -0.019 0.000 0.670 183 A CB -0.795 18.205 19.000 -0.001 0.000 0.804 183 A HN 0.876 nan 8.150 nan 0.000 0.453 184 T N 1.202 115.741 114.554 -0.025 0.000 2.866 184 T HA 0.321 4.671 4.350 0.000 0.000 0.293 184 T C 0.949 175.624 174.700 -0.041 0.000 1.005 184 T CA 0.951 63.034 62.100 -0.027 0.000 1.162 184 T CB 0.184 69.039 68.868 -0.021 0.000 0.968 184 T HN 1.595 nan 8.240 nan 0.000 0.530 185 A N 3.163 125.960 122.820 -0.037 0.000 2.791 185 A HA 0.032 4.352 4.320 0.000 0.000 0.292 185 A C 1.635 179.183 177.584 -0.059 0.000 1.487 185 A CA 1.112 53.123 52.037 -0.043 0.000 0.760 185 A CB -2.144 16.829 19.000 -0.045 0.000 1.031 185 A HN 2.475 nan 8.150 nan 0.000 0.503 186 G N -2.042 106.722 108.800 -0.060 0.000 2.296 186 G HA2 -0.024 3.936 3.960 0.000 0.000 0.282 186 G HA3 -0.024 3.936 3.960 0.000 0.000 0.282 186 G C 1.831 176.648 174.900 -0.138 0.000 1.014 186 G CA 1.260 46.310 45.100 -0.083 0.000 0.812 186 G HN 2.349 nan 8.290 nan 0.000 0.508 187 G N 0.312 109.037 108.800 -0.126 0.000 2.498 187 G HA2 -0.057 3.903 3.960 0.000 0.000 0.219 187 G HA3 -0.057 3.903 3.960 0.000 0.000 0.219 187 G C 1.112 175.868 174.900 -0.241 0.000 1.119 187 G CA 1.047 46.044 45.100 -0.172 0.000 0.766 187 G HN 1.057 nan 8.290 nan 0.000 0.552 188 N N -0.832 117.766 118.700 -0.169 0.000 2.273 188 N HA 0.315 5.055 4.740 0.000 0.000 0.231 188 N C -0.097 175.391 175.510 -0.036 0.000 1.134 188 N CA -0.372 52.630 53.050 -0.080 0.000 0.856 188 N CB 0.193 38.653 38.487 -0.046 0.000 1.068 188 N HN 0.119 nan 8.380 nan 0.000 0.510 189 L N 0.856 121.902 121.223 -0.296 0.000 2.317 189 L HA 0.583 4.923 4.340 0.000 0.000 0.281 189 L C -1.014 175.559 176.870 -0.494 0.000 1.024 189 L CA -0.876 53.847 54.840 -0.196 0.000 0.810 189 L CB 0.887 42.858 42.059 -0.146 0.000 1.240 189 L HN 0.042 nan 8.230 nan 0.000 0.427 190 F N -0.193 119.744 119.950 -0.023 0.000 2.685 190 F HA 0.410 4.937 4.527 0.000 0.000 0.315 190 F C -0.574 175.164 175.800 -0.104 0.000 1.126 190 F CA -0.952 57.026 58.000 -0.037 0.000 0.950 190 F CB 1.911 40.883 39.000 -0.046 0.000 1.360 190 F HN 0.308 nan 8.300 nan 0.000 0.469 191 D N 2.232 122.688 120.400 0.093 0.000 2.471 191 D HA 0.250 4.890 4.640 0.000 0.000 0.245 191 D C -0.985 175.156 176.300 -0.266 0.000 1.116 191 D CA -0.163 53.745 54.000 -0.154 0.000 0.853 191 D CB 2.143 42.846 40.800 -0.162 0.000 1.123 191 D HN 0.428 nan 8.370 nan 0.000 0.540 192 M N 3.121 122.524 119.600 -0.329 0.000 2.120 192 M HA 0.202 4.682 4.480 0.000 0.000 0.354 192 M C -1.413 174.657 176.300 -0.385 0.000 1.287 192 M CA -0.335 54.804 55.300 -0.268 0.000 1.103 192 M CB 0.428 32.902 32.600 -0.210 0.000 1.623 192 M HN 0.228 nan 8.290 nan 0.000 0.471 193 Y N 4.768 125.054 120.300 -0.022 0.000 2.369 193 Y HA 0.454 5.004 4.550 0.000 0.000 0.337 193 Y C -0.143 175.751 175.900 -0.010 0.000 0.961 193 Y CA -0.790 57.298 58.100 -0.020 0.000 1.186 193 Y CB 1.026 39.477 38.460 -0.015 0.000 1.139 193 Y HN 0.474 nan 8.280 nan 0.000 0.494 194 V N 0.277 120.235 119.914 0.072 0.000 2.459 194 V HA 0.473 4.593 4.120 0.000 0.000 0.295 194 V C -0.658 175.429 176.094 -0.012 0.000 1.029 194 V CA -0.940 61.360 62.300 0.001 0.000 0.874 194 V CB 1.338 33.154 31.823 -0.011 0.000 0.985 194 V HN 0.758 nan 8.190 nan 0.000 0.438 195 H N 3.574 122.546 119.070 -0.163 0.000 2.668 195 H HA 0.691 5.247 4.556 0.000 0.000 0.303 195 H C -0.739 174.477 175.328 -0.187 0.000 1.074 195 H CA -0.129 55.838 56.048 -0.136 0.000 1.406 195 H CB 1.335 31.026 29.762 -0.119 0.000 1.442 195 H HN 0.712 nan 8.280 nan 0.000 0.482 196 V N 5.693 125.265 119.914 -0.569 0.000 2.495 196 V HA 0.458 4.578 4.120 0.000 0.000 0.298 196 V C -0.150 175.596 176.094 -0.579 0.000 1.031 196 V CA -0.559 61.448 62.300 -0.488 0.000 0.871 196 V CB 1.859 33.491 31.823 -0.317 0.000 0.988 196 V HN 0.942 nan 8.190 nan 0.000 0.432 197 T N 3.036 117.314 114.554 -0.460 0.000 2.956 197 T HA 0.380 4.730 4.350 0.000 0.000 0.312 197 T C -0.328 174.220 174.700 -0.253 0.000 1.151 197 T CA -0.289 61.633 62.100 -0.297 0.000 1.024 197 T CB 1.334 70.090 68.868 -0.186 0.000 1.140 197 T HN 0.472 nan 8.240 nan 0.000 0.473 198 Y N 0.730 120.982 120.300 -0.080 0.000 2.471 198 Y HA 0.164 4.714 4.550 0.000 0.000 0.286 198 Y C 2.328 178.210 175.900 -0.030 0.000 1.188 198 Y CA 0.093 58.160 58.100 -0.054 0.000 1.286 198 Y CB 0.380 38.809 38.460 -0.052 0.000 1.072 198 Y HN 0.604 nan 8.280 nan 0.000 0.517 199 S N -0.393 115.358 115.700 0.084 0.000 2.412 199 S HA 0.334 4.804 4.470 0.000 0.000 0.199 199 S C 0.889 175.518 174.600 0.050 0.000 1.099 199 S CA 1.140 59.381 58.200 0.067 0.000 1.243 199 S CB -0.720 62.515 63.200 0.058 0.000 0.996 199 S HN 0.599 nan 8.310 nan 0.000 0.402 200 G N -0.228 108.594 108.800 0.036 0.000 2.788 200 G HA2 0.069 4.029 3.960 0.000 0.000 0.686 200 G HA3 0.069 4.029 3.960 0.000 0.000 0.686 200 G C -0.463 174.458 174.900 0.036 0.000 1.147 200 G CA -0.321 44.798 45.100 0.032 0.000 0.755 200 G HN 0.744 nan 8.290 nan 0.000 0.634 201 T N 0.000 114.576 114.554 0.036 0.000 3.816 201 T HA 0.000 4.350 4.350 0.000 0.000 0.228 201 T CA 0.000 62.121 62.100 0.035 0.000 1.349 201 T CB 0.000 68.891 68.868 0.039 0.000 0.612 201 T HN 0.000 nan 8.240 nan 0.000 0.658