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 2vfx_1_A DATA FIRST_RESID 0 DATA SEQUENCE GMALQLSREQ GITARGSAEI VAEFFSFGIN SILYQRGIYP SETFTRVQKY DATA SEQUENCE GLTLLVTTDL ELIKYLNNVV EQLKDWLYKS SVQKLVVVIS NIESGEVLER DATA SEQUENCE WQFDIESDKT AXXXSAPREK SQKAIQDEIR SVIRQITATV TFLPLLEVSC DATA SEQUENCE SFDLLIYTDK DLVVPEKWEE SGPQFITNSE EVRLRSFTTT IHKVNSMVAY DATA SEQUENCE KIPVND 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.901 174.900 0.002 0.000 0.946 0 G CA 0.000 45.101 45.100 0.001 0.000 0.502 1 M N 1.967 121.568 119.600 0.002 0.000 2.190 1 M HA 0.784 5.264 4.480 0.000 0.000 0.312 1 M C -0.641 175.660 176.300 0.002 0.000 0.990 1 M CA -0.789 54.512 55.300 0.002 0.000 0.927 1 M CB 1.916 34.517 32.600 0.002 0.000 1.571 1 M HN 0.569 nan 8.290 nan 0.000 0.427 2 A N 6.664 129.485 122.820 0.002 0.000 2.404 2 A HA 0.621 4.941 4.320 0.000 0.000 0.273 2 A C -0.975 176.611 177.584 0.003 0.000 1.144 2 A CA -0.369 51.669 52.037 0.002 0.000 0.806 2 A CB -0.046 18.956 19.000 0.003 0.000 1.080 2 A HN 0.936 nan 8.150 nan 0.000 0.509 3 L N 1.760 122.985 121.223 0.003 0.000 2.333 3 L HA 0.688 5.028 4.340 0.000 0.000 0.269 3 L C 0.017 176.889 176.870 0.003 0.000 1.010 3 L CA -0.581 54.261 54.840 0.003 0.000 0.818 3 L CB 1.946 44.007 42.059 0.003 0.000 1.306 3 L HN 0.837 nan 8.230 nan 0.000 0.430 4 Q N 1.636 121.438 119.800 0.004 0.000 2.315 4 Q HA 0.407 4.747 4.340 0.000 0.000 0.273 4 Q C -1.691 174.311 176.000 0.004 0.000 1.053 4 Q CA -0.906 54.900 55.803 0.004 0.000 0.817 4 Q CB 2.863 31.604 28.738 0.004 0.000 1.326 4 Q HN 0.524 nan 8.270 nan 0.000 0.423 5 L N 2.856 124.081 121.223 0.004 0.000 2.361 5 L HA 0.296 4.636 4.340 0.000 0.000 0.278 5 L C -0.678 176.195 176.870 0.005 0.000 1.113 5 L CA 0.651 55.493 54.840 0.004 0.000 0.849 5 L CB 1.118 43.178 42.059 0.003 0.000 1.155 5 L HN 0.622 nan 8.230 nan 0.000 0.452 6 S N 5.789 121.492 115.700 0.005 0.000 2.575 6 S HA 0.115 4.585 4.470 0.000 0.000 0.295 6 S C 0.236 174.840 174.600 0.007 0.000 1.267 6 S CA 0.036 58.240 58.200 0.007 0.000 1.074 6 S CB -0.170 63.034 63.200 0.007 0.000 0.829 6 S HN 0.602 nan 8.310 nan 0.000 0.497 7 R N 2.360 122.865 120.500 0.008 0.000 2.521 7 R HA 0.184 4.524 4.340 0.000 0.000 0.295 7 R C -1.263 175.044 176.300 0.011 0.000 1.183 7 R CA -0.511 55.595 56.100 0.009 0.000 0.957 7 R CB 0.568 30.872 30.300 0.007 0.000 1.171 7 R HN 0.477 nan 8.270 nan 0.000 0.494 8 E N 2.684 122.891 120.200 0.013 0.000 2.562 8 E HA -0.102 4.248 4.350 0.000 0.000 0.241 8 E C -0.651 175.961 176.600 0.019 0.000 1.136 8 E CA 0.982 57.392 56.400 0.018 0.000 0.952 8 E CB 0.458 30.169 29.700 0.020 0.000 0.975 8 E HN 0.421 nan 8.360 nan 0.000 0.494 9 Q N 1.058 120.870 119.800 0.020 0.000 2.306 9 Q HA 0.674 5.014 4.340 0.000 0.000 0.269 9 Q C 0.381 176.396 176.000 0.025 0.000 1.053 9 Q CA -0.435 55.381 55.803 0.021 0.000 0.879 9 Q CB 1.987 30.735 28.738 0.016 0.000 1.344 9 Q HN 0.671 nan 8.270 nan 0.000 0.464 10 G N 0.413 109.229 108.800 0.027 0.000 2.693 10 G HA2 -0.194 3.767 3.960 0.000 0.000 0.226 10 G HA3 -0.194 3.767 3.960 0.000 0.000 0.226 10 G C -0.993 173.932 174.900 0.042 0.000 1.354 10 G CA -0.662 44.457 45.100 0.031 0.000 0.873 10 G HN 0.417 nan 8.290 nan 0.000 0.562 11 I N 1.396 121.995 120.570 0.047 0.000 2.545 11 I HA 0.566 4.736 4.170 0.000 0.000 0.292 11 I C 0.899 177.055 176.117 0.066 0.000 1.040 11 I CA 0.088 61.426 61.300 0.063 0.000 1.068 11 I CB 1.169 39.212 38.000 0.073 0.000 1.251 11 I HN 1.092 nan 8.210 nan 0.000 0.424 12 T N 1.002 115.606 114.554 0.083 0.000 2.948 12 T HA 0.659 5.009 4.350 0.000 0.000 0.285 12 T C 1.137 175.921 174.700 0.139 0.000 1.019 12 T CA -0.165 61.992 62.100 0.096 0.000 1.013 12 T CB 2.059 70.983 68.868 0.093 0.000 1.117 12 T HN 0.584 nan 8.240 nan 0.000 0.533 13 A N 0.837 123.761 122.820 0.173 0.000 1.940 13 A HA -0.069 4.251 4.320 0.000 0.000 0.219 13 A C 2.471 180.280 177.584 0.376 0.000 1.176 13 A CA 0.922 53.104 52.037 0.242 0.000 0.631 13 A CB -0.666 18.454 19.000 0.201 0.000 0.814 13 A HN 0.726 nan 8.150 nan 0.000 0.446 14 R N -0.716 119.969 120.500 0.307 0.000 2.075 14 R HA -0.097 4.243 4.340 0.000 0.000 0.232 14 R C 2.424 178.813 176.300 0.149 0.000 1.126 14 R CA 1.367 57.572 56.100 0.174 0.000 0.963 14 R CB -1.449 28.865 30.300 0.023 0.000 0.858 14 R HN 0.528 nan 8.270 nan 0.000 0.435 15 G N 0.014 108.895 108.800 0.135 0.000 2.418 15 G HA2 -0.275 3.685 3.960 0.000 0.000 0.217 15 G HA3 -0.275 3.685 3.960 0.000 0.000 0.217 15 G C 1.597 176.590 174.900 0.155 0.000 1.158 15 G CA 1.055 46.227 45.100 0.119 0.000 0.771 15 G HN 0.380 nan 8.290 nan 0.000 0.545 16 S N 0.633 116.455 115.700 0.203 0.000 2.368 16 S HA 0.039 4.509 4.470 0.000 0.000 0.225 16 S C 2.756 177.501 174.600 0.242 0.000 1.030 16 S CA 1.601 59.962 58.200 0.268 0.000 0.999 16 S CB -0.475 62.951 63.200 0.378 0.000 0.844 16 S HN 0.553 nan 8.310 nan 0.000 0.459 17 A N 1.211 124.180 122.820 0.248 0.000 1.883 17 A HA -0.132 4.188 4.320 0.000 0.000 0.217 17 A C 2.008 179.669 177.584 0.129 0.000 1.186 17 A CA 1.748 53.878 52.037 0.156 0.000 0.624 17 A CB -0.813 18.325 19.000 0.230 0.000 0.822 17 A HN 0.698 nan 8.150 nan 0.000 0.444 18 E N -0.419 119.859 120.200 0.130 0.000 2.058 18 E HA -0.196 4.154 4.350 0.000 0.000 0.194 18 E C 1.960 178.646 176.600 0.144 0.000 0.997 18 E CA 1.421 57.889 56.400 0.113 0.000 0.801 18 E CB -0.336 29.419 29.700 0.093 0.000 0.746 18 E HN 0.707 nan 8.360 nan 0.000 0.450 19 I N 0.650 121.315 120.570 0.158 0.000 2.127 19 I HA -0.278 3.892 4.170 0.000 0.000 0.241 19 I C 2.434 178.686 176.117 0.225 0.000 1.075 19 I CA 0.921 62.332 61.300 0.184 0.000 1.334 19 I CB -0.263 37.840 38.000 0.173 0.000 1.040 19 I HN -0.009 nan 8.210 nan 0.000 0.405 20 V N 0.984 121.027 119.914 0.214 0.000 2.295 20 V HA -0.303 3.817 4.120 0.000 0.000 0.246 20 V C 2.717 178.981 176.094 0.284 0.000 1.049 20 V CA 2.022 64.460 62.300 0.229 0.000 1.024 20 V CB -1.143 30.732 31.823 0.087 0.000 0.648 20 V HN 0.508 nan 8.190 nan 0.000 0.447 21 A N -0.319 122.665 122.820 0.272 0.000 1.908 21 A HA -0.311 4.009 4.320 0.000 0.000 0.218 21 A C 2.302 180.033 177.584 0.246 0.000 1.181 21 A CA 2.208 54.422 52.037 0.296 0.000 0.627 21 A CB -0.560 18.543 19.000 0.172 0.000 0.818 21 A HN 0.668 nan 8.150 nan 0.000 0.445 22 E N -1.175 119.161 120.200 0.227 0.000 2.077 22 E HA -0.208 4.142 4.350 0.000 0.000 0.193 22 E C 1.798 178.615 176.600 0.362 0.000 0.989 22 E CA 1.333 57.886 56.400 0.255 0.000 0.800 22 E CB -0.309 29.566 29.700 0.291 0.000 0.746 22 E HN 0.647 nan 8.360 nan 0.000 0.452 23 F N 0.380 120.438 119.950 0.180 0.000 2.095 23 F HA -0.223 4.304 4.527 0.000 0.000 0.298 23 F C 1.726 177.512 175.800 -0.023 0.000 1.104 23 F CA 1.701 59.724 58.000 0.038 0.000 1.232 23 F CB -0.446 38.402 39.000 -0.254 0.000 0.987 23 F HN 0.013 nan 8.300 nan 0.000 0.475 24 F N -0.096 119.756 119.950 -0.163 0.000 2.171 24 F HA -0.216 4.311 4.527 0.000 0.000 0.300 24 F C 2.965 178.578 175.800 -0.311 0.000 1.090 24 F CA 1.349 59.120 58.000 -0.381 0.000 1.293 24 F CB -0.986 37.936 39.000 -0.129 0.000 1.013 24 F HN 0.092 nan 8.300 nan 0.000 0.486 25 S N 0.037 115.721 115.700 -0.028 0.000 2.359 25 S HA -0.214 4.256 4.470 0.000 0.000 0.224 25 S C 1.949 176.375 174.600 -0.289 0.000 1.035 25 S CA 1.584 59.673 58.200 -0.185 0.000 1.018 25 S CB -0.524 62.503 63.200 -0.288 0.000 0.876 25 S HN 0.248 nan 8.310 nan 0.000 0.448 26 F N 1.598 121.479 119.950 -0.115 0.000 2.146 26 F HA 0.133 4.660 4.527 0.000 0.000 0.298 26 F C 2.648 178.328 175.800 -0.200 0.000 1.096 26 F CA 0.940 58.877 58.000 -0.104 0.000 1.275 26 F CB -1.158 37.859 39.000 0.028 0.000 1.008 26 F HN 0.341 nan 8.300 nan 0.000 0.480 27 G N 0.322 108.967 108.800 -0.258 0.000 2.421 27 G HA2 -0.215 3.745 3.960 0.000 0.000 0.216 27 G HA3 -0.215 3.745 3.960 0.000 0.000 0.216 27 G C 1.769 176.532 174.900 -0.228 0.000 1.171 27 G CA 1.068 45.941 45.100 -0.377 0.000 0.775 27 G HN 0.341 nan 8.290 nan 0.000 0.543 28 I N 0.814 121.264 120.570 -0.199 0.000 2.226 28 I HA -0.188 3.982 4.170 0.000 0.000 0.245 28 I C 2.635 178.660 176.117 -0.153 0.000 1.100 28 I CA 0.792 61.999 61.300 -0.155 0.000 1.374 28 I CB -0.258 37.674 38.000 -0.113 0.000 1.057 28 I HN 0.106 nan 8.210 nan 0.000 0.413 29 N N 0.238 118.873 118.700 -0.109 0.000 2.069 29 N HA -0.207 4.533 4.740 0.000 0.000 0.191 29 N C 2.073 177.579 175.510 -0.006 0.000 1.031 29 N CA 1.842 54.894 53.050 0.002 0.000 0.852 29 N CB -0.221 38.273 38.487 0.012 0.000 1.018 29 N HN 0.259 nan 8.380 nan 0.000 0.423 30 S N 1.041 116.705 115.700 -0.061 0.000 2.353 30 S HA -0.054 4.416 4.470 0.000 0.000 0.222 30 S C 2.135 176.651 174.600 -0.139 0.000 1.035 30 S CA 0.808 58.958 58.200 -0.083 0.000 1.025 30 S CB -0.231 62.932 63.200 -0.060 0.000 0.902 30 S HN 0.224 nan 8.310 nan 0.000 0.440 31 I N 1.399 121.818 120.570 -0.252 0.000 2.163 31 I HA -0.207 3.963 4.170 0.000 0.000 0.243 31 I C 2.223 178.207 176.117 -0.221 0.000 1.085 31 I CA 1.224 62.279 61.300 -0.409 0.000 1.347 31 I CB -0.435 37.169 38.000 -0.660 0.000 1.044 31 I HN 0.320 nan 8.210 nan 0.000 0.408 32 L N -0.602 120.541 121.223 -0.132 0.000 2.083 32 L HA -0.251 4.089 4.340 0.000 0.000 0.209 32 L C 2.677 179.580 176.870 0.054 0.000 1.083 32 L CA 1.561 56.408 54.840 0.013 0.000 0.752 32 L CB -0.823 41.277 42.059 0.068 0.000 0.899 32 L HN 0.295 nan 8.230 nan 0.000 0.433 33 Y N 0.494 120.592 120.300 -0.336 0.000 2.153 33 Y HA -0.203 4.347 4.550 0.000 0.000 0.289 33 Y C 2.807 178.521 175.900 -0.310 0.000 1.127 33 Y CA 1.289 58.968 58.100 -0.703 0.000 1.131 33 Y CB -0.012 37.695 38.460 -1.255 0.000 0.995 33 Y HN 0.067 nan 8.280 nan 0.000 0.505 34 Q N 0.343 119.969 119.800 -0.290 0.000 2.226 34 Q HA -0.117 4.223 4.340 0.000 0.000 0.204 34 Q C 1.447 177.339 176.000 -0.179 0.000 0.975 34 Q CA 1.157 56.809 55.803 -0.251 0.000 0.866 34 Q CB -0.103 28.590 28.738 -0.075 0.000 0.915 34 Q HN 0.450 nan 8.270 nan 0.000 0.440 35 R N -0.776 119.657 120.500 -0.112 0.000 2.393 35 R HA 0.195 4.535 4.340 0.000 0.000 0.244 35 R C 0.866 177.153 176.300 -0.022 0.000 0.920 35 R CA 0.357 56.449 56.100 -0.013 0.000 1.076 35 R CB -0.232 30.119 30.300 0.084 0.000 1.119 35 R HN 0.282 nan 8.270 nan 0.000 0.524 36 G N 1.968 110.713 108.800 -0.091 0.000 2.249 36 G HA2 -0.248 3.712 3.960 0.000 0.000 0.273 36 G HA3 -0.248 3.712 3.960 0.000 0.000 0.273 36 G C 0.853 175.782 174.900 0.048 0.000 1.036 36 G CA 0.336 45.409 45.100 -0.045 0.000 0.824 36 G HN 0.245 nan 8.290 nan 0.000 0.504 37 I N -1.567 119.072 120.570 0.115 0.000 2.315 37 I HA 0.055 4.225 4.170 0.000 0.000 0.248 37 I C 1.126 177.277 176.117 0.056 0.000 1.117 37 I CA 0.935 62.319 61.300 0.139 0.000 1.404 37 I CB -0.894 37.255 38.000 0.249 0.000 1.071 37 I HN 0.286 nan 8.210 nan 0.000 0.419 38 Y N 0.171 120.589 120.300 0.197 0.000 2.485 38 Y HA 0.453 5.003 4.550 0.000 0.000 0.345 38 Y C -2.126 173.941 175.900 0.279 0.000 0.998 38 Y CA -2.851 55.372 58.100 0.204 0.000 1.059 38 Y CB 0.995 39.537 38.460 0.136 0.000 1.234 38 Y HN -0.149 nan 8.280 nan 0.000 0.461 39 P HA -0.003 nan 4.420 nan 0.000 0.267 39 P C 0.605 178.151 177.300 0.411 0.000 1.200 39 P CA 0.271 63.519 63.100 0.246 0.000 0.772 39 P CB 0.854 32.644 31.700 0.151 0.000 0.855 40 S N 2.098 117.998 115.700 0.333 0.000 2.387 40 S HA -0.241 4.229 4.470 0.000 0.000 0.230 40 S C 1.429 176.279 174.600 0.417 0.000 1.035 40 S CA 1.375 59.854 58.200 0.464 0.000 1.014 40 S CB -0.936 62.452 63.200 0.314 0.000 0.836 40 S HN 0.648 nan 8.310 nan 0.000 0.466 41 E N 1.945 122.296 120.200 0.252 0.000 2.472 41 E HA -0.119 4.231 4.350 0.000 0.000 0.200 41 E C 1.497 178.174 176.600 0.128 0.000 1.046 41 E CA 1.343 57.840 56.400 0.163 0.000 0.871 41 E CB -1.040 28.721 29.700 0.102 0.000 0.806 41 E HN 0.824 nan 8.360 nan 0.000 0.533 42 T N -2.181 112.462 114.554 0.147 0.000 3.144 42 T HA 0.232 4.582 4.350 0.000 0.000 0.249 42 T C 0.081 174.617 174.700 -0.273 0.000 1.089 42 T CA -0.494 61.572 62.100 -0.057 0.000 0.989 42 T CB -0.506 68.314 68.868 -0.080 0.000 0.992 42 T HN -0.017 nan 8.240 nan 0.000 0.540 43 F N 0.922 120.888 119.950 0.026 0.000 2.522 43 F HA 0.659 5.186 4.527 0.000 0.000 0.324 43 F C 0.448 176.213 175.800 -0.059 0.000 1.077 43 F CA -0.945 57.033 58.000 -0.037 0.000 0.944 43 F CB 2.332 41.295 39.000 -0.061 0.000 1.175 43 F HN -0.112 nan 8.300 nan 0.000 0.468 44 T N 2.152 116.765 114.554 0.099 0.000 2.887 44 T HA 0.492 4.842 4.350 0.000 0.000 0.288 44 T C -0.475 174.235 174.700 0.016 0.000 1.021 44 T CA -0.761 61.359 62.100 0.033 0.000 1.000 44 T CB 0.824 69.693 68.868 0.001 0.000 1.034 44 T HN 0.537 nan 8.240 nan 0.000 0.467 45 R N 2.024 122.518 120.500 -0.010 0.000 2.390 45 R HA 0.658 4.998 4.340 0.000 0.000 0.291 45 R C -0.825 175.469 176.300 -0.010 0.000 1.070 45 R CA -0.543 55.542 56.100 -0.026 0.000 1.014 45 R CB 1.310 31.587 30.300 -0.037 0.000 1.007 45 R HN 0.350 nan 8.270 nan 0.000 0.466 46 V N 2.265 122.176 119.914 -0.004 0.000 3.114 46 V HA 0.191 4.311 4.120 0.000 0.000 0.308 46 V C -1.331 174.742 176.094 -0.036 0.000 1.168 46 V CA -0.874 61.429 62.300 0.004 0.000 1.015 46 V CB 2.635 34.495 31.823 0.063 0.000 1.050 46 V HN 0.635 nan 8.190 nan 0.000 0.433 47 Q N 3.456 123.217 119.800 -0.064 0.000 2.278 47 Q HA 0.638 4.978 4.340 0.000 0.000 0.257 47 Q C -0.891 174.970 176.000 -0.231 0.000 0.928 47 Q CA -0.397 55.335 55.803 -0.119 0.000 0.932 47 Q CB 1.619 30.302 28.738 -0.091 0.000 1.221 47 Q HN 0.563 nan 8.270 nan 0.000 0.434 48 K N 1.468 121.657 120.400 -0.351 0.000 2.569 48 K HA 0.252 4.572 4.320 0.000 0.000 0.259 48 K C -1.459 174.815 176.600 -0.545 0.000 0.932 48 K CA -0.408 55.462 56.287 -0.694 0.000 0.833 48 K CB 0.574 32.257 32.500 -1.363 0.000 1.340 48 K HN 0.425 nan 8.250 nan 0.000 0.429 49 Y N 1.471 121.615 120.300 -0.260 0.000 4.324 49 Y HA -0.247 4.303 4.550 0.000 0.000 0.224 49 Y C 1.084 176.904 175.900 -0.135 0.000 1.113 49 Y CA 1.658 59.643 58.100 -0.192 0.000 1.887 49 Y CB -2.053 36.280 38.460 -0.213 0.000 1.602 49 Y HN 1.120 nan 8.280 nan 0.000 0.654 50 G N -1.212 107.564 108.800 -0.039 0.000 2.159 50 G HA2 -0.277 3.684 3.960 0.000 0.000 0.256 50 G HA3 -0.277 3.684 3.960 0.000 0.000 0.256 50 G C -0.033 174.849 174.900 -0.029 0.000 0.977 50 G CA 0.220 45.302 45.100 -0.030 0.000 0.652 50 G HN 0.531 nan 8.290 nan 0.000 0.531 51 L N -0.252 120.946 121.223 -0.042 0.000 2.303 51 L HA 0.698 5.038 4.340 0.000 0.000 0.266 51 L C 0.237 177.068 176.870 -0.065 0.000 1.011 51 L CA -1.043 53.775 54.840 -0.036 0.000 0.818 51 L CB 2.054 44.110 42.059 -0.006 0.000 1.326 51 L HN 0.006 nan 8.230 nan 0.000 0.435 52 T N 3.064 117.589 114.554 -0.048 0.000 2.762 52 T HA 0.546 4.896 4.350 0.000 0.000 0.303 52 T C -0.184 174.483 174.700 -0.055 0.000 0.977 52 T CA -0.250 61.818 62.100 -0.053 0.000 0.961 52 T CB -0.009 68.832 68.868 -0.044 0.000 0.944 52 T HN 0.212 nan 8.240 nan 0.000 0.481 53 L N 3.439 124.631 121.223 -0.051 0.000 2.330 53 L HA 0.618 4.958 4.340 0.000 0.000 0.271 53 L C -0.333 176.523 176.870 -0.024 0.000 1.013 53 L CA -1.217 53.608 54.840 -0.025 0.000 0.816 53 L CB 1.652 43.731 42.059 0.034 0.000 1.287 53 L HN 0.363 nan 8.230 nan 0.000 0.435 54 L N 2.864 124.033 121.223 -0.091 0.000 2.275 54 L HA 0.560 4.900 4.340 0.000 0.000 0.288 54 L C -0.451 176.469 176.870 0.084 0.000 1.046 54 L CA -0.640 54.126 54.840 -0.124 0.000 0.805 54 L CB 1.669 43.387 42.059 -0.569 0.000 1.193 54 L HN 0.369 nan 8.230 nan 0.000 0.426 55 V N -0.343 119.680 119.914 0.182 0.000 2.789 55 V HA 0.513 4.633 4.120 0.000 0.000 0.311 55 V C -0.014 176.117 176.094 0.062 0.000 1.073 55 V CA -0.722 61.664 62.300 0.144 0.000 0.921 55 V CB 1.591 33.407 31.823 -0.012 0.000 1.009 55 V HN 0.669 nan 8.190 nan 0.000 0.426 56 T N 2.009 116.443 114.554 -0.201 0.000 2.903 56 T HA 0.284 4.634 4.350 0.000 0.000 0.314 56 T C 1.187 175.683 174.700 -0.340 0.000 1.078 56 T CA 0.907 62.652 62.100 -0.593 0.000 1.114 56 T CB 0.739 69.175 68.868 -0.721 0.000 0.987 56 T HN 1.389 nan 8.240 nan 0.000 0.548 57 T N 0.347 114.701 114.554 -0.334 0.000 3.044 57 T HA 0.209 4.559 4.350 0.000 0.000 0.260 57 T C 0.504 175.097 174.700 -0.179 0.000 1.019 57 T CA -0.370 61.615 62.100 -0.192 0.000 0.921 57 T CB 0.067 68.860 68.868 -0.125 0.000 1.053 57 T HN 0.658 nan 8.240 nan 0.000 0.533 58 D N 1.923 122.172 120.400 -0.251 0.000 2.363 58 D HA 0.063 4.703 4.640 0.000 0.000 0.263 58 D C 1.265 177.483 176.300 -0.138 0.000 1.258 58 D CA -0.077 53.816 54.000 -0.179 0.000 0.907 58 D CB 0.663 41.326 40.800 -0.229 0.000 1.107 58 D HN 0.230 nan 8.370 nan 0.000 0.495 59 L N 3.638 124.813 121.223 -0.081 0.000 1.990 59 L HA -0.225 4.115 4.340 0.000 0.000 0.213 59 L C 2.379 179.223 176.870 -0.043 0.000 1.072 59 L CA 1.131 55.936 54.840 -0.059 0.000 0.755 59 L CB -0.366 41.670 42.059 -0.038 0.000 0.889 59 L HN 0.465 nan 8.230 nan 0.000 0.432 60 E N -0.110 120.075 120.200 -0.024 0.000 2.077 60 E HA -0.223 4.127 4.350 0.000 0.000 0.193 60 E C 2.119 178.729 176.600 0.016 0.000 0.989 60 E CA 1.098 57.500 56.400 0.002 0.000 0.800 60 E CB -0.365 29.343 29.700 0.014 0.000 0.746 60 E HN 0.285 nan 8.360 nan 0.000 0.452 61 L N 0.856 122.054 121.223 -0.042 0.000 2.093 61 L HA -0.061 4.279 4.340 0.000 0.000 0.208 61 L C 2.168 179.007 176.870 -0.052 0.000 1.085 61 L CA 1.121 55.918 54.840 -0.071 0.000 0.755 61 L CB -0.368 41.474 42.059 -0.361 0.000 0.904 61 L HN 0.038 nan 8.230 nan 0.000 0.435 62 I N -0.457 120.053 120.570 -0.100 0.000 2.163 62 I HA -0.350 3.820 4.170 0.000 0.000 0.243 62 I C 2.574 178.661 176.117 -0.050 0.000 1.085 62 I CA 1.720 62.962 61.300 -0.098 0.000 1.347 62 I CB -0.374 37.562 38.000 -0.107 0.000 1.044 62 I HN 0.290 nan 8.210 nan 0.000 0.408 63 K N 0.238 120.627 120.400 -0.019 0.000 2.026 63 K HA -0.266 4.054 4.320 0.000 0.000 0.208 63 K C 2.402 179.011 176.600 0.015 0.000 1.048 63 K CA 1.667 57.951 56.287 -0.006 0.000 0.929 63 K CB -0.317 32.186 32.500 0.005 0.000 0.713 63 K HN 0.190 nan 8.250 nan 0.000 0.439 64 Y N 1.548 121.812 120.300 -0.061 0.000 2.097 64 Y HA -0.221 4.329 4.550 0.000 0.000 0.282 64 Y C 1.794 177.663 175.900 -0.051 0.000 1.152 64 Y CA 1.768 59.833 58.100 -0.058 0.000 1.136 64 Y CB -0.236 38.213 38.460 -0.019 0.000 0.975 64 Y HN 0.012 nan 8.280 nan 0.000 0.498 65 L N 0.337 121.574 121.223 0.023 0.000 2.093 65 L HA -0.240 4.100 4.340 0.000 0.000 0.208 65 L C 2.517 179.320 176.870 -0.112 0.000 1.085 65 L CA 1.633 56.432 54.840 -0.067 0.000 0.755 65 L CB -0.770 41.260 42.059 -0.048 0.000 0.904 65 L HN 0.428 nan 8.230 nan 0.000 0.435 66 N N 0.441 119.084 118.700 -0.096 0.000 2.120 66 N HA -0.208 4.533 4.740 0.000 0.000 0.188 66 N C 1.555 177.012 175.510 -0.087 0.000 1.024 66 N CA 1.286 54.284 53.050 -0.088 0.000 0.852 66 N CB 0.030 38.473 38.487 -0.074 0.000 1.003 66 N HN 0.330 nan 8.380 nan 0.000 0.424 67 N N 0.811 119.443 118.700 -0.112 0.000 2.120 67 N HA -0.109 4.631 4.740 0.000 0.000 0.188 67 N C 1.897 177.372 175.510 -0.059 0.000 1.024 67 N CA 0.720 53.711 53.050 -0.100 0.000 0.852 67 N CB -0.552 37.848 38.487 -0.145 0.000 1.003 67 N HN 0.093 nan 8.380 nan 0.000 0.424 68 V N 0.701 120.531 119.914 -0.139 0.000 2.261 68 V HA -0.164 3.956 4.120 0.000 0.000 0.246 68 V C 2.442 178.549 176.094 0.022 0.000 1.047 68 V CA 1.149 63.450 62.300 0.002 0.000 1.015 68 V CB -0.519 31.230 31.823 -0.122 0.000 0.642 68 V HN 0.057 nan 8.190 nan 0.000 0.446 69 V N -0.220 119.680 119.914 -0.022 0.000 2.332 69 V HA -0.232 3.888 4.120 0.000 0.000 0.248 69 V C 2.635 178.710 176.094 -0.033 0.000 1.055 69 V CA 1.922 64.220 62.300 -0.003 0.000 1.038 69 V CB -0.623 31.190 31.823 -0.017 0.000 0.651 69 V HN 0.549 nan 8.190 nan 0.000 0.450 70 E N -0.357 119.805 120.200 -0.062 0.000 2.077 70 E HA -0.244 4.106 4.350 0.000 0.000 0.193 70 E C 2.190 178.681 176.600 -0.182 0.000 0.989 70 E CA 1.352 57.697 56.400 -0.092 0.000 0.800 70 E CB -0.265 29.387 29.700 -0.080 0.000 0.746 70 E HN 0.604 nan 8.360 nan 0.000 0.452 71 Q N 0.640 120.287 119.800 -0.255 0.000 2.079 71 Q HA -0.005 4.335 4.340 0.000 0.000 0.200 71 Q C 2.261 177.828 176.000 -0.722 0.000 0.974 71 Q CA 0.835 56.249 55.803 -0.648 0.000 0.840 71 Q CB -0.333 27.923 28.738 -0.803 0.000 0.898 71 Q HN 0.247 nan 8.270 nan 0.000 0.430 72 L N 0.088 121.128 121.223 -0.306 0.000 2.042 72 L HA -0.254 4.086 4.340 0.000 0.000 0.210 72 L C 2.267 179.143 176.870 0.010 0.000 1.076 72 L CA 1.596 56.408 54.840 -0.048 0.000 0.749 72 L CB -0.324 41.783 42.059 0.081 0.000 0.893 72 L HN 0.242 nan 8.230 nan 0.000 0.432 73 K N -0.348 120.039 120.400 -0.022 0.000 2.063 73 K HA -0.205 4.115 4.320 0.000 0.000 0.208 73 K C 1.705 178.336 176.600 0.051 0.000 1.048 73 K CA 1.698 58.004 56.287 0.031 0.000 0.928 73 K CB -0.194 32.309 32.500 0.004 0.000 0.713 73 K HN 0.298 nan 8.250 nan 0.000 0.442 74 D N -0.248 120.113 120.400 -0.064 0.000 2.097 74 D HA -0.164 4.476 4.640 0.000 0.000 0.195 74 D C 1.750 178.154 176.300 0.173 0.000 0.989 74 D CA 0.933 54.920 54.000 -0.021 0.000 0.827 74 D CB -0.152 40.521 40.800 -0.211 0.000 0.966 74 D HN 0.285 nan 8.370 nan 0.000 0.456 75 W N 0.899 122.218 121.300 0.030 0.000 2.436 75 W HA 0.106 4.766 4.660 0.000 0.000 0.284 75 W C 2.270 178.834 176.519 0.074 0.000 1.225 75 W CA 0.019 57.376 57.345 0.019 0.000 1.271 75 W CB -1.052 28.375 29.460 -0.055 0.000 1.114 75 W HN 0.036 nan 8.180 nan 0.000 0.559 76 L N -1.084 120.325 121.223 0.310 0.000 2.093 76 L HA -0.242 4.098 4.340 0.000 0.000 0.208 76 L C 2.444 179.522 176.870 0.347 0.000 1.085 76 L CA 1.442 56.423 54.840 0.234 0.000 0.755 76 L CB -1.065 41.019 42.059 0.041 0.000 0.904 76 L HN -0.079 nan 8.230 nan 0.000 0.435 77 Y N 0.797 121.218 120.300 0.201 0.000 2.224 77 Y HA -0.232 4.318 4.550 0.000 0.000 0.289 77 Y C 2.344 178.338 175.900 0.158 0.000 1.146 77 Y CA 1.526 59.735 58.100 0.183 0.000 1.182 77 Y CB 0.070 38.600 38.460 0.116 0.000 0.983 77 Y HN -0.028 nan 8.280 nan 0.000 0.524 78 K N 0.052 120.529 120.400 0.128 0.000 2.459 78 K HA 0.029 4.349 4.320 0.000 0.000 0.193 78 K C 0.488 177.102 176.600 0.023 0.000 1.030 78 K CA 0.821 57.128 56.287 0.034 0.000 1.026 78 K CB 0.098 32.694 32.500 0.161 0.000 0.809 78 K HN 0.254 nan 8.250 nan 0.000 0.504 79 S N -0.127 115.630 115.700 0.095 0.000 3.635 79 S HA -0.130 4.340 4.470 0.000 0.000 0.328 79 S C 0.644 175.288 174.600 0.072 0.000 1.135 79 S CA 0.740 59.001 58.200 0.102 0.000 0.942 79 S CB -1.631 61.573 63.200 0.006 0.000 0.930 79 S HN 0.298 nan 8.310 nan 0.000 0.512 80 S N -0.445 115.302 115.700 0.079 0.000 2.535 80 S HA 0.204 4.674 4.470 0.000 0.000 0.214 80 S C 0.645 175.216 174.600 -0.049 0.000 0.980 80 S CA 0.058 58.248 58.200 -0.017 0.000 0.907 80 S CB 0.468 63.612 63.200 -0.093 0.000 0.790 80 S HN 0.471 nan 8.310 nan 0.000 0.510 81 V N 2.779 122.727 119.914 0.058 0.000 2.383 81 V HA 0.235 4.355 4.120 0.000 0.000 0.275 81 V C 0.640 176.790 176.094 0.093 0.000 1.036 81 V CA -0.247 62.095 62.300 0.069 0.000 0.889 81 V CB 1.324 33.240 31.823 0.155 0.000 0.985 81 V HN 0.330 nan 8.190 nan 0.000 0.459 82 Q N 3.569 123.418 119.800 0.081 0.000 2.259 82 Q HA 0.158 4.498 4.340 0.000 0.000 0.201 82 Q C 0.358 176.421 176.000 0.106 0.000 0.938 82 Q CA 0.674 56.527 55.803 0.084 0.000 0.872 82 Q CB 0.448 29.223 28.738 0.063 0.000 0.971 82 Q HN 0.849 nan 8.270 nan 0.000 0.494 83 K N -0.690 119.796 120.400 0.143 0.000 2.625 83 K HA 0.495 4.815 4.320 0.000 0.000 0.284 83 K C -1.978 174.757 176.600 0.224 0.000 0.984 83 K CA -0.762 55.623 56.287 0.163 0.000 0.865 83 K CB 1.113 33.638 32.500 0.042 0.000 1.468 83 K HN 0.010 nan 8.250 nan 0.000 0.407 84 L N 1.846 123.202 121.223 0.221 0.000 2.362 84 L HA 0.682 5.022 4.340 0.000 0.000 0.275 84 L C -1.694 175.407 176.870 0.385 0.000 0.998 84 L CA -0.815 54.126 54.840 0.168 0.000 0.820 84 L CB 2.067 43.920 42.059 -0.342 0.000 1.270 84 L HN 0.581 nan 8.230 nan 0.000 0.415 85 V N 5.118 125.266 119.914 0.391 0.000 2.588 85 V HA 0.431 4.551 4.120 0.000 0.000 0.304 85 V C -0.527 175.817 176.094 0.416 0.000 1.042 85 V CA -0.680 61.873 62.300 0.421 0.000 0.877 85 V CB 2.036 34.087 31.823 0.381 0.000 0.996 85 V HN 0.476 nan 8.190 nan 0.000 0.425 86 V N 5.378 125.585 119.914 0.488 0.000 2.333 86 V HA 0.367 4.487 4.120 0.000 0.000 0.274 86 V C -0.008 176.360 176.094 0.456 0.000 1.028 86 V CA -0.554 62.019 62.300 0.455 0.000 0.851 86 V CB 1.507 33.571 31.823 0.401 0.000 1.000 86 V HN 0.618 nan 8.190 nan 0.000 0.456 87 V N 6.374 126.513 119.914 0.374 0.000 2.432 87 V HA 0.414 4.534 4.120 0.000 0.000 0.275 87 V C 0.073 176.353 176.094 0.311 0.000 1.043 87 V CA -0.370 62.113 62.300 0.304 0.000 0.925 87 V CB 1.461 33.408 31.823 0.208 0.000 0.985 87 V HN 0.570 nan 8.190 nan 0.000 0.466 88 I N 5.012 125.765 120.570 0.305 0.000 2.362 88 I HA 0.501 4.671 4.170 0.000 0.000 0.289 88 I C 0.221 176.453 176.117 0.192 0.000 0.994 88 I CA 0.119 61.584 61.300 0.275 0.000 1.158 88 I CB 1.596 39.792 38.000 0.327 0.000 1.315 88 I HN 0.767 nan 8.210 nan 0.000 0.451 89 S N 5.013 120.803 115.700 0.149 0.000 2.548 89 S HA 0.412 4.882 4.470 0.000 0.000 0.286 89 S C -0.463 174.185 174.600 0.080 0.000 1.098 89 S CA -0.941 57.321 58.200 0.103 0.000 0.930 89 S CB 2.331 65.578 63.200 0.079 0.000 1.070 89 S HN 0.590 nan 8.310 nan 0.000 0.480 90 N N 1.552 120.291 118.700 0.065 0.000 2.414 90 N HA 0.015 4.755 4.740 0.000 0.000 0.268 90 N C 0.895 176.424 175.510 0.032 0.000 1.286 90 N CA 0.024 53.103 53.050 0.048 0.000 0.896 90 N CB 0.189 38.701 38.487 0.042 0.000 1.093 90 N HN 0.820 nan 8.380 nan 0.000 0.480 91 I N 3.055 123.639 120.570 0.024 0.000 2.264 91 I HA -0.223 3.947 4.170 0.000 0.000 0.248 91 I C 2.079 178.196 176.117 -0.000 0.000 1.111 91 I CA 1.275 62.578 61.300 0.006 0.000 1.382 91 I CB 0.131 38.128 38.000 -0.006 0.000 1.060 91 I HN 0.671 nan 8.210 nan 0.000 0.418 92 E N -0.263 119.939 120.200 0.004 0.000 2.122 92 E HA -0.153 4.197 4.350 0.000 0.000 0.190 92 E C 2.125 178.729 176.600 0.005 0.000 0.977 92 E CA 1.408 57.809 56.400 0.002 0.000 0.820 92 E CB 0.187 29.889 29.700 0.003 0.000 0.770 92 E HN 0.557 nan 8.360 nan 0.000 0.462 93 S N -1.900 113.807 115.700 0.012 0.000 2.497 93 S HA 0.203 4.673 4.470 0.000 0.000 0.218 93 S C 1.553 176.163 174.600 0.017 0.000 1.023 93 S CA 0.648 58.857 58.200 0.015 0.000 0.913 93 S CB 0.943 64.155 63.200 0.019 0.000 0.800 93 S HN 0.319 nan 8.310 nan 0.000 0.505 94 G N 1.408 110.220 108.800 0.019 0.000 2.179 94 G HA2 -0.305 3.655 3.960 0.000 0.000 0.260 94 G HA3 -0.305 3.655 3.960 0.000 0.000 0.260 94 G C -0.168 174.753 174.900 0.036 0.000 0.977 94 G CA 0.292 45.405 45.100 0.022 0.000 0.641 94 G HN 0.762 nan 8.290 nan 0.000 0.533 95 E N 0.644 120.868 120.200 0.040 0.000 2.417 95 E HA 0.348 4.698 4.350 0.000 0.000 0.261 95 E C 0.581 177.220 176.600 0.065 0.000 1.000 95 E CA -0.440 55.990 56.400 0.050 0.000 0.919 95 E CB 0.567 30.294 29.700 0.046 0.000 0.955 95 E HN 0.143 nan 8.360 nan 0.000 0.455 96 V N 7.396 127.355 119.914 0.075 0.000 2.446 96 V HA -0.029 4.091 4.120 0.000 0.000 0.276 96 V C 1.125 177.276 176.094 0.095 0.000 1.030 96 V CA 0.354 62.710 62.300 0.093 0.000 1.033 96 V CB 0.674 32.559 31.823 0.104 0.000 0.993 96 V HN 0.774 nan 8.190 nan 0.000 0.477 97 L N 3.546 124.836 121.223 0.112 0.000 2.425 97 L HA 0.398 4.738 4.340 0.000 0.000 0.215 97 L C 0.755 177.704 176.870 0.132 0.000 1.065 97 L CA 0.568 55.477 54.840 0.115 0.000 0.842 97 L CB 0.316 42.446 42.059 0.118 0.000 1.033 97 L HN 0.598 nan 8.230 nan 0.000 0.474 98 E N -0.299 119.994 120.200 0.154 0.000 2.366 98 E HA 0.465 4.815 4.350 0.000 0.000 0.278 98 E C -1.020 175.677 176.600 0.162 0.000 0.923 98 E CA -0.668 55.811 56.400 0.132 0.000 0.761 98 E CB 2.588 32.401 29.700 0.188 0.000 1.231 98 E HN -0.016 nan 8.360 nan 0.000 0.443 99 R N 2.049 122.588 120.500 0.064 0.000 2.507 99 R HA 0.242 4.582 4.340 0.000 0.000 0.298 99 R C -1.493 174.831 176.300 0.039 0.000 1.087 99 R CA -0.612 55.568 56.100 0.133 0.000 0.917 99 R CB 0.992 31.356 30.300 0.107 0.000 1.173 99 R HN 0.408 nan 8.270 nan 0.000 0.472 100 W N 3.264 124.629 121.300 0.108 0.000 2.416 100 W HA 0.233 4.893 4.660 0.000 0.000 0.318 100 W C 0.433 176.899 176.519 -0.089 0.000 1.150 100 W CA -0.120 57.231 57.345 0.009 0.000 1.392 100 W CB 0.810 30.372 29.460 0.171 0.000 1.311 100 W HN 0.297 nan 8.180 nan 0.000 0.436 101 Q N 3.240 122.962 119.800 -0.131 0.000 2.307 101 Q HA 0.443 4.783 4.340 0.000 0.000 0.262 101 Q C -1.478 174.358 176.000 -0.274 0.000 0.961 101 Q CA -0.711 55.039 55.803 -0.089 0.000 0.882 101 Q CB 0.801 29.513 28.738 -0.043 0.000 1.264 101 Q HN 0.353 nan 8.270 nan 0.000 0.446 102 F N 3.066 123.189 119.950 0.288 0.000 2.366 102 F HA 0.317 4.844 4.527 0.000 0.000 0.366 102 F C -0.172 175.774 175.800 0.244 0.000 1.096 102 F CA -0.896 57.319 58.000 0.358 0.000 1.060 102 F CB 1.122 40.538 39.000 0.693 0.000 1.282 102 F HN 0.341 nan 8.300 nan 0.000 0.450 103 D N 4.786 125.340 120.400 0.257 0.000 2.277 103 D HA 0.344 4.984 4.640 0.000 0.000 0.249 103 D C 0.073 176.474 176.300 0.169 0.000 1.134 103 D CA 0.181 54.274 54.000 0.155 0.000 0.863 103 D CB 2.060 42.899 40.800 0.064 0.000 1.143 103 D HN 0.365 nan 8.370 nan 0.000 0.458 104 I N 2.049 122.718 120.570 0.165 0.000 2.377 104 I HA 0.175 4.345 4.170 0.000 0.000 0.293 104 I C 0.404 176.586 176.117 0.109 0.000 0.987 104 I CA -0.580 60.813 61.300 0.155 0.000 1.185 104 I CB 1.400 39.530 38.000 0.217 0.000 1.341 104 I HN 0.072 nan 8.210 nan 0.000 0.455 105 E N 4.638 124.887 120.200 0.081 0.000 2.183 105 E HA 0.560 4.910 4.350 0.000 0.000 0.271 105 E C -1.159 175.479 176.600 0.064 0.000 0.919 105 E CA -0.660 55.770 56.400 0.050 0.000 0.781 105 E CB 2.176 31.881 29.700 0.010 0.000 1.140 105 E HN 0.489 nan 8.360 nan 0.000 0.402 106 S N 1.374 117.092 115.700 0.029 0.000 2.568 106 S HA 0.233 4.703 4.470 0.000 0.000 0.293 106 S C -1.035 173.500 174.600 -0.108 0.000 1.089 106 S CA -0.913 57.252 58.200 -0.058 0.000 0.945 106 S CB 1.512 64.715 63.200 0.006 0.000 1.077 106 S HN 0.525 nan 8.310 nan 0.000 0.485 107 D N 1.179 121.465 120.400 -0.190 0.000 2.428 107 D HA 0.240 4.880 4.640 0.000 0.000 0.221 107 D C 0.449 176.666 176.300 -0.138 0.000 1.123 107 D CA -0.321 53.597 54.000 -0.136 0.000 0.869 107 D CB 0.558 41.277 40.800 -0.134 0.000 1.032 107 D HN 0.356 nan 8.370 nan 0.000 0.506 108 K N 1.028 121.371 120.400 -0.096 0.000 2.442 108 K HA -0.073 4.247 4.320 0.000 0.000 0.198 108 K C 1.734 178.282 176.600 -0.087 0.000 1.042 108 K CA 1.150 57.383 56.287 -0.090 0.000 0.958 108 K CB 0.188 32.651 32.500 -0.061 0.000 0.766 108 K HN 0.483 nan 8.250 nan 0.000 0.474 109 T N -2.060 112.448 114.554 -0.076 0.000 3.067 109 T HA 0.196 4.546 4.350 0.000 0.000 0.261 109 T C 0.947 175.608 174.700 -0.065 0.000 1.110 109 T CA 0.035 62.099 62.100 -0.060 0.000 1.113 109 T CB 0.087 68.929 68.868 -0.044 0.000 0.917 109 T HN 0.088 nan 8.240 nan 0.000 0.499 115 A N 1.585 124.417 122.820 0.020 0.000 2.425 115 A HA 0.683 5.003 4.320 0.000 0.000 0.242 115 A C -2.474 175.125 177.584 0.024 0.000 1.077 115 A CA -0.972 51.078 52.037 0.021 0.000 0.781 115 A CB -1.007 18.002 19.000 0.015 0.000 1.020 115 A HN 0.531 nan 8.150 nan 0.000 0.494 116 P HA 0.346 nan 4.420 nan 0.000 0.271 116 P C -0.432 176.883 177.300 0.025 0.000 1.216 116 P CA -0.154 62.965 63.100 0.032 0.000 0.776 116 P CB 0.441 32.161 31.700 0.033 0.000 0.881 117 R N 1.447 121.963 120.500 0.027 0.000 2.543 117 R HA 0.152 4.492 4.340 0.000 0.000 0.277 117 R C 0.420 176.733 176.300 0.023 0.000 1.074 117 R CA -0.056 56.056 56.100 0.021 0.000 1.076 117 R CB 0.066 30.377 30.300 0.019 0.000 0.993 117 R HN 0.386 nan 8.270 nan 0.000 0.459 118 E N 2.285 122.496 120.200 0.018 0.000 1.892 118 E HA 0.060 4.410 4.350 0.000 0.000 0.271 118 E C -0.988 175.623 176.600 0.018 0.000 1.146 118 E CA 0.051 56.461 56.400 0.017 0.000 1.096 118 E CB -0.029 29.679 29.700 0.013 0.000 1.155 118 E HN 0.231 nan 8.360 nan 0.000 0.458 119 K N 1.439 121.853 120.400 0.024 0.000 2.535 119 K HA 0.321 4.641 4.320 0.000 0.000 0.250 119 K C -0.787 175.830 176.600 0.029 0.000 0.948 119 K CA -0.716 55.586 56.287 0.026 0.000 0.796 119 K CB 1.092 33.611 32.500 0.031 0.000 1.216 119 K HN 0.360 nan 8.250 nan 0.000 0.432 120 S N 2.710 118.424 115.700 0.024 0.000 2.592 120 S HA 0.063 4.533 4.470 0.000 0.000 0.271 120 S C 0.976 175.592 174.600 0.027 0.000 1.326 120 S CA -0.506 57.708 58.200 0.023 0.000 1.024 120 S CB 1.425 64.635 63.200 0.016 0.000 0.921 120 S HN 0.687 nan 8.310 nan 0.000 0.527 121 Q N 1.346 121.163 119.800 0.029 0.000 2.124 121 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 121 Q C 2.050 178.064 176.000 0.025 0.000 0.977 121 Q CA 1.696 57.519 55.803 0.034 0.000 0.850 121 Q CB -0.439 28.319 28.738 0.034 0.000 0.901 121 Q HN 0.931 nan 8.270 nan 0.000 0.429 122 K N 0.800 121.210 120.400 0.017 0.000 2.032 122 K HA -0.138 4.182 4.320 0.000 0.000 0.209 122 K C 2.082 178.684 176.600 0.004 0.000 1.048 122 K CA 1.370 57.663 56.287 0.011 0.000 0.927 122 K CB -0.171 32.333 32.500 0.007 0.000 0.712 122 K HN 0.113 nan 8.250 nan 0.000 0.441 123 A N 1.218 124.041 122.820 0.006 0.000 1.908 123 A HA -0.142 4.178 4.320 0.000 0.000 0.218 123 A C 2.144 179.723 177.584 -0.007 0.000 1.181 123 A CA 1.722 53.760 52.037 0.002 0.000 0.627 123 A CB -0.648 18.358 19.000 0.011 0.000 0.818 123 A HN 0.402 nan 8.150 nan 0.000 0.445 124 I N -0.629 119.941 120.570 -0.000 0.000 2.226 124 I HA -0.307 3.863 4.170 0.000 0.000 0.245 124 I C 2.786 178.836 176.117 -0.112 0.000 1.100 124 I CA 1.482 62.772 61.300 -0.018 0.000 1.374 124 I CB -0.457 37.558 38.000 0.025 0.000 1.057 124 I HN 0.440 nan 8.210 nan 0.000 0.413 125 Q N 0.388 120.151 119.800 -0.062 0.000 2.124 125 Q HA -0.221 4.119 4.340 0.000 0.000 0.202 125 Q C 1.735 177.670 176.000 -0.109 0.000 0.977 125 Q CA 1.408 57.177 55.803 -0.057 0.000 0.850 125 Q CB -0.151 28.635 28.738 0.080 0.000 0.901 125 Q HN 0.491 nan 8.270 nan 0.000 0.429 126 D N 0.771 121.131 120.400 -0.067 0.000 2.117 126 D HA -0.148 4.492 4.640 0.000 0.000 0.197 126 D C 1.609 177.852 176.300 -0.095 0.000 0.987 126 D CA 1.110 55.075 54.000 -0.059 0.000 0.829 126 D CB -0.011 40.772 40.800 -0.028 0.000 0.961 126 D HN 0.333 nan 8.370 nan 0.000 0.460 127 E N 0.099 120.229 120.200 -0.117 0.000 2.047 127 E HA -0.073 4.277 4.350 0.000 0.000 0.191 127 E C 2.393 178.841 176.600 -0.254 0.000 0.987 127 E CA 0.383 56.715 56.400 -0.112 0.000 0.799 127 E CB -0.016 29.667 29.700 -0.027 0.000 0.752 127 E HN 0.276 nan 8.360 nan 0.000 0.449 128 I N 1.056 121.306 120.570 -0.534 0.000 2.208 128 I HA -0.310 3.860 4.170 0.000 0.000 0.245 128 I C 2.753 178.554 176.117 -0.527 0.000 1.097 128 I CA 1.069 61.854 61.300 -0.857 0.000 1.363 128 I CB -0.298 36.930 38.000 -1.288 0.000 1.051 128 I HN 0.071 nan 8.210 nan 0.000 0.413 129 R N 0.883 121.159 120.500 -0.373 0.000 2.096 129 R HA -0.197 4.143 4.340 0.000 0.000 0.240 129 R C 2.395 178.646 176.300 -0.082 0.000 1.139 129 R CA 2.246 58.249 56.100 -0.163 0.000 0.952 129 R CB -0.180 30.082 30.300 -0.063 0.000 0.854 129 R HN 0.237 nan 8.270 nan 0.000 0.436 130 S N -0.062 115.597 115.700 -0.069 0.000 2.382 130 S HA -0.092 4.378 4.470 0.000 0.000 0.228 130 S C 1.942 176.561 174.600 0.032 0.000 1.027 130 S CA 1.296 59.492 58.200 -0.007 0.000 0.991 130 S CB -0.079 63.121 63.200 0.000 0.000 0.823 130 S HN 0.187 nan 8.310 nan 0.000 0.469 131 V N 2.318 122.242 119.914 0.018 0.000 2.343 131 V HA -0.139 3.981 4.120 0.000 0.000 0.247 131 V C 2.198 178.412 176.094 0.200 0.000 1.051 131 V CA 1.222 63.602 62.300 0.133 0.000 1.036 131 V CB -0.614 31.294 31.823 0.142 0.000 0.654 131 V HN 0.423 nan 8.190 nan 0.000 0.451 132 I N -0.009 120.637 120.570 0.125 0.000 2.226 132 I HA -0.187 3.983 4.170 0.000 0.000 0.245 132 I C 2.660 178.844 176.117 0.112 0.000 1.100 132 I CA 1.625 63.002 61.300 0.127 0.000 1.374 132 I CB -1.101 36.933 38.000 0.057 0.000 1.057 132 I HN 0.312 nan 8.210 nan 0.000 0.413 133 R N 0.346 120.896 120.500 0.083 0.000 2.081 133 R HA -0.177 4.163 4.340 0.000 0.000 0.235 133 R C 2.235 178.608 176.300 0.121 0.000 1.131 133 R CA 1.238 57.387 56.100 0.083 0.000 0.960 133 R CB -0.227 30.108 30.300 0.060 0.000 0.856 133 R HN 0.502 nan 8.270 nan 0.000 0.436 134 Q N 0.132 120.018 119.800 0.144 0.000 2.224 134 Q HA -0.110 4.230 4.340 0.000 0.000 0.203 134 Q C 2.086 178.234 176.000 0.248 0.000 0.970 134 Q CA 1.010 56.922 55.803 0.181 0.000 0.865 134 Q CB 0.003 28.841 28.738 0.167 0.000 0.922 134 Q HN 0.412 nan 8.270 nan 0.000 0.445 135 I N 0.048 120.780 120.570 0.269 0.000 2.179 135 I HA -0.274 3.896 4.170 0.000 0.000 0.242 135 I C 2.186 178.458 176.117 0.259 0.000 1.088 135 I CA 1.237 62.736 61.300 0.331 0.000 1.357 135 I CB -0.276 37.856 38.000 0.221 0.000 1.051 135 I HN 0.161 nan 8.210 nan 0.000 0.409 136 T N 0.587 115.240 114.554 0.164 0.000 2.777 136 T HA -0.115 4.235 4.350 0.000 0.000 0.266 136 T C 2.012 176.803 174.700 0.151 0.000 1.040 136 T CA 1.361 63.540 62.100 0.132 0.000 1.141 136 T CB -0.263 68.660 68.868 0.091 0.000 0.868 136 T HN 0.461 nan 8.240 nan 0.000 0.444 137 A N 1.200 124.121 122.820 0.169 0.000 1.902 137 A HA -0.131 4.189 4.320 0.000 0.000 0.217 137 A C 2.537 180.285 177.584 0.274 0.000 1.181 137 A CA 2.078 54.229 52.037 0.189 0.000 0.623 137 A CB -1.265 17.861 19.000 0.210 0.000 0.818 137 A HN 0.458 nan 8.150 nan 0.000 0.443 138 T N -0.174 114.563 114.554 0.305 0.000 2.759 138 T HA -0.140 4.210 4.350 0.000 0.000 0.269 138 T C 1.835 176.686 174.700 0.251 0.000 1.042 138 T CA 1.578 63.866 62.100 0.314 0.000 1.140 138 T CB -0.459 68.565 68.868 0.261 0.000 0.864 138 T HN 0.174 nan 8.240 nan 0.000 0.455 139 V N 2.262 122.322 119.914 0.243 0.000 2.392 139 V HA -0.204 3.916 4.120 0.000 0.000 0.249 139 V C 2.963 179.073 176.094 0.027 0.000 1.059 139 V CA 2.159 64.554 62.300 0.158 0.000 1.051 139 V CB -1.384 30.539 31.823 0.166 0.000 0.658 139 V HN 0.760 nan 8.190 nan 0.000 0.455 140 T N -2.520 112.012 114.554 -0.038 0.000 2.977 140 T HA -0.132 4.218 4.350 0.000 0.000 0.271 140 T C 1.406 175.874 174.700 -0.386 0.000 1.105 140 T CA 1.357 63.315 62.100 -0.236 0.000 1.116 140 T CB -0.488 68.161 68.868 -0.365 0.000 0.878 140 T HN 0.449 nan 8.240 nan 0.000 0.509 141 F N 0.583 120.503 119.950 -0.050 0.000 2.731 141 F HA 0.486 5.013 4.527 0.000 0.000 0.298 141 F C 0.975 176.665 175.800 -0.183 0.000 1.106 141 F CA -0.724 57.224 58.000 -0.086 0.000 1.329 141 F CB 0.175 39.132 39.000 -0.071 0.000 1.100 141 F HN 0.059 nan 8.300 nan 0.000 0.592 142 L N 0.912 122.075 121.223 -0.100 0.000 2.439 142 L HA 0.285 4.625 4.340 0.000 0.000 0.261 142 L C -1.948 174.835 176.870 -0.145 0.000 1.153 142 L CA -2.102 52.551 54.840 -0.313 0.000 0.808 142 L CB -0.146 41.733 42.059 -0.300 0.000 1.126 142 L HN -0.246 nan 8.230 nan 0.000 0.460 143 P HA 0.043 nan 4.420 nan 0.000 0.267 143 P C -0.573 176.723 177.300 -0.006 0.000 1.200 143 P CA -0.144 62.953 63.100 -0.006 0.000 0.772 143 P CB 0.339 32.076 31.700 0.061 0.000 0.855 144 L N 2.435 123.658 121.223 -0.000 0.000 2.540 144 L HA -0.002 4.338 4.340 0.000 0.000 0.276 144 L C 0.620 177.499 176.870 0.014 0.000 1.212 144 L CA -0.215 54.624 54.840 -0.001 0.000 0.893 144 L CB -0.112 41.945 42.059 -0.004 0.000 1.138 144 L HN 0.298 nan 8.230 nan 0.000 0.491 145 L N 4.380 125.612 121.223 0.015 0.000 2.255 145 L HA 0.219 4.559 4.340 0.000 0.000 0.289 145 L C 0.379 177.258 176.870 0.016 0.000 1.046 145 L CA 0.537 55.395 54.840 0.028 0.000 0.816 145 L CB 0.687 42.772 42.059 0.043 0.000 1.197 145 L HN 0.583 nan 8.230 nan 0.000 0.427 146 E N 4.528 124.739 120.200 0.019 0.000 2.734 146 E HA 0.193 4.543 4.350 0.000 0.000 0.211 146 E C -0.723 175.886 176.600 0.014 0.000 0.991 146 E CA -0.070 56.337 56.400 0.011 0.000 1.065 146 E CB 0.893 30.599 29.700 0.009 0.000 1.047 146 E HN 0.499 nan 8.360 nan 0.000 0.470 147 V N -2.094 117.833 119.914 0.021 0.000 2.769 147 V HA 0.535 4.655 4.120 0.000 0.000 0.312 147 V C 0.138 176.246 176.094 0.023 0.000 1.061 147 V CA -1.048 61.265 62.300 0.022 0.000 0.931 147 V CB 1.996 33.836 31.823 0.028 0.000 1.010 147 V HN -0.095 nan 8.190 nan 0.000 0.433 148 S N 1.961 117.670 115.700 0.016 0.000 2.531 148 S HA 0.467 4.937 4.470 0.000 0.000 0.279 148 S C -0.106 174.508 174.600 0.024 0.000 1.305 148 S CA -0.224 57.984 58.200 0.012 0.000 1.058 148 S CB 0.233 63.433 63.200 -0.001 0.000 0.899 148 S HN 0.945 nan 8.310 nan 0.000 0.493 149 C N 2.545 121.866 119.300 0.036 0.000 2.719 149 C HA 0.865 5.325 4.460 0.000 0.000 0.327 149 C C 0.675 175.705 174.990 0.067 0.000 1.238 149 C CA -0.845 58.209 59.018 0.061 0.000 1.727 149 C CB 1.628 29.426 27.740 0.096 0.000 2.256 149 C HN 0.959 nan 8.230 nan 0.000 0.489 150 S N 0.419 116.170 115.700 0.085 0.000 2.689 150 S HA 0.922 5.392 4.470 0.000 0.000 0.306 150 S C -0.907 173.816 174.600 0.204 0.000 1.104 150 S CA -0.513 57.745 58.200 0.096 0.000 0.973 150 S CB 1.522 64.724 63.200 0.003 0.000 1.121 150 S HN 0.946 nan 8.310 nan 0.000 0.523 151 F N -0.804 119.177 119.950 0.052 0.000 2.593 151 F HA 0.840 5.367 4.527 0.000 0.000 0.320 151 F C -1.331 174.512 175.800 0.071 0.000 1.060 151 F CA -0.810 57.245 58.000 0.091 0.000 0.940 151 F CB 1.719 40.795 39.000 0.127 0.000 1.268 151 F HN 0.504 nan 8.300 nan 0.000 0.475 152 D N 2.895 123.307 120.400 0.020 0.000 2.879 152 D HA 0.335 4.975 4.640 0.000 0.000 0.236 152 D C -1.845 174.591 176.300 0.226 0.000 1.171 152 D CA -0.299 53.646 54.000 -0.091 0.000 0.868 152 D CB 3.043 43.826 40.800 -0.028 0.000 1.598 152 D HN 0.614 nan 8.370 nan 0.000 0.497 153 L N 3.356 124.721 121.223 0.236 0.000 2.294 153 L HA 0.436 4.776 4.340 0.000 0.000 0.283 153 L C -1.480 175.526 176.870 0.227 0.000 1.015 153 L CA -0.340 54.703 54.840 0.337 0.000 0.831 153 L CB 0.769 43.101 42.059 0.455 0.000 1.217 153 L HN 0.269 nan 8.230 nan 0.000 0.420 154 L N 6.391 127.749 121.223 0.225 0.000 2.322 154 L HA 0.551 4.891 4.340 0.000 0.000 0.281 154 L C -0.557 176.434 176.870 0.201 0.000 1.014 154 L CA -0.565 54.365 54.840 0.151 0.000 0.815 154 L CB 1.783 43.892 42.059 0.084 0.000 1.247 154 L HN 0.518 nan 8.230 nan 0.000 0.421 155 I N 3.022 123.687 120.570 0.159 0.000 2.382 155 I HA 0.258 4.429 4.170 0.000 0.000 0.285 155 I C -0.958 175.174 176.117 0.024 0.000 1.007 155 I CA -0.539 60.871 61.300 0.184 0.000 1.142 155 I CB 1.058 39.241 38.000 0.305 0.000 1.289 155 I HN 0.405 nan 8.210 nan 0.000 0.453 156 Y N 4.877 125.186 120.300 0.015 0.000 2.404 156 Y HA 0.344 4.894 4.550 0.000 0.000 0.344 156 Y C 1.066 176.907 175.900 -0.099 0.000 0.995 156 Y CA -0.426 57.656 58.100 -0.030 0.000 1.201 156 Y CB 1.128 39.594 38.460 0.009 0.000 1.151 156 Y HN 0.535 nan 8.280 nan 0.000 0.517 157 T N -1.227 113.277 114.554 -0.084 0.000 2.883 157 T HA 0.399 4.749 4.350 0.000 0.000 0.284 157 T C -0.605 174.011 174.700 -0.140 0.000 1.041 157 T CA -1.284 60.691 62.100 -0.209 0.000 1.007 157 T CB 1.296 69.831 68.868 -0.555 0.000 1.220 157 T HN 0.251 nan 8.240 nan 0.000 0.552 158 D N 1.301 121.606 120.400 -0.159 0.000 2.458 158 D HA 0.098 4.738 4.640 0.000 0.000 0.243 158 D C 1.388 177.617 176.300 -0.119 0.000 1.146 158 D CA -0.084 53.855 54.000 -0.103 0.000 0.877 158 D CB 1.287 42.030 40.800 -0.094 0.000 1.176 158 D HN 0.815 nan 8.370 nan 0.000 0.461 159 K N 1.783 122.141 120.400 -0.071 0.000 2.286 159 K HA -0.201 4.119 4.320 0.000 0.000 0.203 159 K C 0.291 176.848 176.600 -0.072 0.000 1.045 159 K CA 1.321 57.569 56.287 -0.065 0.000 0.935 159 K CB 0.182 32.664 32.500 -0.031 0.000 0.737 159 K HN 0.179 nan 8.250 nan 0.000 0.460 160 D N 0.745 121.102 120.400 -0.072 0.000 2.349 160 D HA 0.067 4.707 4.640 0.000 0.000 0.215 160 D C 0.635 176.888 176.300 -0.078 0.000 1.016 160 D CA 0.158 54.122 54.000 -0.061 0.000 0.870 160 D CB 0.089 40.863 40.800 -0.043 0.000 0.917 160 D HN 0.222 nan 8.370 nan 0.000 0.524 161 L N 1.054 122.197 121.223 -0.133 0.000 2.499 161 L HA -0.009 4.331 4.340 0.000 0.000 0.281 161 L C 0.307 177.114 176.870 -0.105 0.000 1.234 161 L CA -0.056 54.687 54.840 -0.163 0.000 0.839 161 L CB 0.883 42.723 42.059 -0.366 0.000 1.104 161 L HN -0.245 nan 8.230 nan 0.000 0.500 162 V N 3.545 123.433 119.914 -0.044 0.000 2.488 162 V HA 0.059 4.179 4.120 0.000 0.000 0.277 162 V C 0.250 176.357 176.094 0.022 0.000 1.046 162 V CA -0.481 61.821 62.300 0.005 0.000 0.986 162 V CB 1.387 33.234 31.823 0.040 0.000 0.989 162 V HN 0.377 nan 8.190 nan 0.000 0.475 163 V N 8.526 128.453 119.914 0.022 0.000 2.405 163 V HA 0.209 4.329 4.120 0.000 0.000 0.264 163 V C -1.689 174.473 176.094 0.113 0.000 1.048 163 V CA -1.259 61.078 62.300 0.061 0.000 0.966 163 V CB 0.485 32.349 31.823 0.067 0.000 1.015 163 V HN 0.815 nan 8.190 nan 0.000 0.477 164 P HA 0.179 nan 4.420 nan 0.000 0.272 164 P C 0.049 177.500 177.300 0.252 0.000 1.240 164 P CA -0.544 62.639 63.100 0.139 0.000 0.791 164 P CB 0.614 32.338 31.700 0.041 0.000 0.978 165 E N 1.236 121.553 120.200 0.195 0.000 2.415 165 E HA -0.083 4.267 4.350 0.000 0.000 0.262 165 E C 0.169 176.911 176.600 0.236 0.000 1.038 165 E CA 0.284 56.789 56.400 0.175 0.000 0.921 165 E CB 0.109 29.872 29.700 0.106 0.000 0.950 165 E HN 0.366 nan 8.360 nan 0.000 0.438 166 K N 1.277 121.769 120.400 0.152 0.000 3.578 166 K HA -0.201 4.119 4.320 0.000 0.000 0.268 166 K C -0.706 175.898 176.600 0.007 0.000 0.986 166 K CA 1.314 57.635 56.287 0.056 0.000 1.133 166 K CB -1.141 31.359 32.500 -0.000 0.000 1.317 166 K HN 0.489 nan 8.250 nan 0.000 0.517 167 W N 2.546 123.877 121.300 0.051 0.000 2.359 167 W HA 0.359 5.019 4.660 0.000 0.000 0.344 167 W C 0.436 176.984 176.519 0.049 0.000 1.170 167 W CA -0.257 57.130 57.345 0.070 0.000 1.296 167 W CB 0.732 30.269 29.460 0.129 0.000 1.197 167 W HN 0.078 nan 8.180 nan 0.000 0.618 168 E N -0.322 120.035 120.200 0.263 0.000 2.408 168 E HA 0.395 4.745 4.350 0.000 0.000 0.275 168 E C -1.406 175.258 176.600 0.107 0.000 0.935 168 E CA -1.109 55.375 56.400 0.140 0.000 0.775 168 E CB 1.654 31.393 29.700 0.065 0.000 1.277 168 E HN 0.385 nan 8.360 nan 0.000 0.455 169 E N 1.208 121.437 120.200 0.049 0.000 2.223 169 E HA 0.220 4.570 4.350 0.000 0.000 0.282 169 E C -0.591 175.996 176.600 -0.022 0.000 1.046 169 E CA -0.209 56.191 56.400 -0.000 0.000 0.857 169 E CB 1.241 30.933 29.700 -0.014 0.000 1.055 169 E HN 0.516 nan 8.360 nan 0.000 0.409 170 S N 1.933 117.599 115.700 -0.056 0.000 2.648 170 S HA 0.680 5.150 4.470 0.000 0.000 0.305 170 S C 0.438 174.971 174.600 -0.112 0.000 1.094 170 S CA -0.676 57.481 58.200 -0.071 0.000 0.983 170 S CB 1.699 64.860 63.200 -0.065 0.000 1.101 170 S HN 0.464 nan 8.310 nan 0.000 0.514 171 G N 0.688 109.424 108.800 -0.107 0.000 2.667 171 G HA2 0.448 4.408 3.960 0.000 0.000 0.250 171 G HA3 0.448 4.408 3.960 0.000 0.000 0.250 171 G C -1.636 173.133 174.900 -0.218 0.000 1.212 171 G CA -1.235 43.775 45.100 -0.150 0.000 0.874 171 G HN 0.648 nan 8.290 nan 0.000 0.561 172 P HA 0.038 nan 4.420 nan 0.000 0.245 172 P C 0.040 177.133 177.300 -0.344 0.000 1.203 172 P CA 0.081 62.932 63.100 -0.415 0.000 0.792 172 P CB 0.361 31.542 31.700 -0.865 0.000 0.997 173 Q N -0.762 118.845 119.800 -0.322 0.000 2.453 173 Q HA -0.164 4.176 4.340 0.000 0.000 0.330 173 Q C -0.775 175.217 176.000 -0.014 0.000 1.417 173 Q CA 0.281 56.018 55.803 -0.111 0.000 0.902 173 Q CB -2.375 26.356 28.738 -0.011 0.000 1.154 173 Q HN 0.244 nan 8.270 nan 0.000 0.395 174 F N 0.492 120.485 119.950 0.071 0.000 2.607 174 F HA 0.141 4.668 4.527 0.000 0.000 0.374 174 F C 1.223 177.050 175.800 0.045 0.000 1.104 174 F CA -0.058 57.976 58.000 0.057 0.000 1.296 174 F CB 0.271 39.296 39.000 0.041 0.000 1.085 174 F HN 0.277 nan 8.300 nan 0.000 0.584 175 I N 2.151 122.872 120.570 0.251 0.000 2.707 175 I HA 0.561 4.731 4.170 0.000 0.000 0.309 175 I C -0.097 176.069 176.117 0.082 0.000 1.001 175 I CA -0.224 61.155 61.300 0.133 0.000 1.129 175 I CB 1.739 39.794 38.000 0.091 0.000 1.308 175 I HN 0.768 nan 8.210 nan 0.000 0.466 176 T N 1.221 115.798 114.554 0.037 0.000 2.865 176 T HA 0.359 4.709 4.350 0.000 0.000 0.294 176 T C -0.022 174.662 174.700 -0.027 0.000 1.119 176 T CA -0.666 61.431 62.100 -0.005 0.000 1.007 176 T CB 1.318 70.181 68.868 -0.007 0.000 1.225 176 T HN 0.721 nan 8.240 nan 0.000 0.515 177 N N 0.328 119.000 118.700 -0.048 0.000 2.725 177 N HA -0.184 4.556 4.740 0.000 0.000 0.251 177 N C -0.215 175.230 175.510 -0.108 0.000 1.031 177 N CA 0.984 53.996 53.050 -0.064 0.000 0.720 177 N CB -1.310 37.153 38.487 -0.041 0.000 0.930 177 N HN 1.100 nan 8.380 nan 0.000 0.543 178 S N -1.414 114.205 115.700 -0.135 0.000 2.681 178 S HA 0.781 5.251 4.470 0.000 0.000 0.299 178 S C -0.252 174.165 174.600 -0.305 0.000 1.113 178 S CA -0.792 57.269 58.200 -0.233 0.000 1.013 178 S CB 2.665 65.761 63.200 -0.173 0.000 1.076 178 S HN 0.158 nan 8.310 nan 0.000 0.534 179 E N 0.486 120.358 120.200 -0.547 0.000 2.378 179 E HA 0.525 4.875 4.350 0.000 0.000 0.265 179 E C -0.929 175.421 176.600 -0.417 0.000 0.932 179 E CA -0.653 55.456 56.400 -0.485 0.000 0.795 179 E CB 1.976 31.337 29.700 -0.564 0.000 1.296 179 E HN 0.813 nan 8.360 nan 0.000 0.438 180 E N 0.047 120.150 120.200 -0.162 0.000 2.312 180 E HA 0.561 4.911 4.350 0.000 0.000 0.267 180 E C -1.125 175.505 176.600 0.051 0.000 0.894 180 E CA -0.920 55.456 56.400 -0.041 0.000 0.773 180 E CB 2.561 32.220 29.700 -0.068 0.000 1.241 180 E HN 0.013 nan 8.360 nan 0.000 0.432 181 V N 2.195 122.127 119.914 0.030 0.000 2.443 181 V HA 0.348 4.468 4.120 0.000 0.000 0.293 181 V C -0.444 175.624 176.094 -0.043 0.000 1.021 181 V CA -0.768 61.528 62.300 -0.007 0.000 0.848 181 V CB 1.396 33.197 31.823 -0.036 0.000 0.998 181 V HN 0.528 nan 8.190 nan 0.000 0.424 182 R N 4.118 124.598 120.500 -0.033 0.000 2.308 182 R HA 0.653 4.993 4.340 0.000 0.000 0.305 182 R C -0.987 175.314 176.300 0.002 0.000 1.053 182 R CA -0.126 55.961 56.100 -0.022 0.000 0.957 182 R CB 0.767 31.055 30.300 -0.021 0.000 1.022 182 R HN 0.571 nan 8.270 nan 0.000 0.461 183 L N 2.405 123.649 121.223 0.035 0.000 2.376 183 L HA 0.528 4.868 4.340 0.000 0.000 0.267 183 L C 0.678 177.594 176.870 0.078 0.000 1.035 183 L CA -0.678 54.211 54.840 0.081 0.000 0.800 183 L CB 0.679 42.835 42.059 0.162 0.000 1.290 183 L HN 0.580 nan 8.230 nan 0.000 0.462 184 R N 0.068 120.622 120.500 0.090 0.000 2.643 184 R HA 0.257 4.597 4.340 0.000 0.000 0.270 184 R C -0.366 175.992 176.300 0.096 0.000 1.061 184 R CA -0.007 56.138 56.100 0.076 0.000 1.107 184 R CB 0.634 30.978 30.300 0.072 0.000 0.999 184 R HN 0.863 nan 8.270 nan 0.000 0.460 185 S N 2.925 118.661 115.700 0.061 0.000 2.713 185 S HA 0.637 5.107 4.470 0.000 0.000 0.283 185 S C -0.438 174.207 174.600 0.073 0.000 1.161 185 S CA -0.839 57.379 58.200 0.030 0.000 0.999 185 S CB 1.200 64.386 63.200 -0.023 0.000 1.039 185 S HN 0.524 nan 8.310 nan 0.000 0.548 186 F N -1.691 118.187 119.950 -0.120 0.000 2.626 186 F HA 0.865 5.392 4.527 0.000 0.000 0.311 186 F C -0.657 175.074 175.800 -0.115 0.000 1.088 186 F CA -0.658 57.251 58.000 -0.152 0.000 0.949 186 F CB 1.615 40.457 39.000 -0.264 0.000 1.322 186 F HN 0.738 nan 8.300 nan 0.000 0.461 187 T N -0.205 114.396 114.554 0.079 0.000 2.894 187 T HA 0.435 4.785 4.350 0.000 0.000 0.309 187 T C 0.124 174.900 174.700 0.126 0.000 1.208 187 T CA 0.115 62.209 62.100 -0.010 0.000 1.016 187 T CB 1.589 70.439 68.868 -0.031 0.000 1.192 187 T HN 1.066 nan 8.240 nan 0.000 0.491 188 T N -0.821 113.797 114.554 0.107 0.000 3.054 188 T HA 0.216 4.566 4.350 0.000 0.000 0.255 188 T C 1.342 176.083 174.700 0.067 0.000 1.035 188 T CA 1.142 63.317 62.100 0.125 0.000 0.941 188 T CB -0.405 68.569 68.868 0.177 0.000 1.026 188 T HN 1.526 nan 8.240 nan 0.000 0.533 189 T N -0.337 114.237 114.554 0.033 0.000 7.113 189 T HA -0.233 4.117 4.350 0.000 0.000 0.290 189 T C 0.977 175.659 174.700 -0.030 0.000 2.138 189 T CA 0.927 63.028 62.100 0.002 0.000 3.555 189 T CB -2.427 66.446 68.868 0.007 0.000 1.347 189 T HN 0.525 nan 8.240 nan 0.000 0.958 190 I N 0.168 120.716 120.570 -0.037 0.000 2.810 190 I HA 0.306 4.476 4.170 0.000 0.000 0.262 190 I C 1.139 177.062 176.117 -0.323 0.000 1.131 190 I CA 0.223 61.429 61.300 -0.157 0.000 1.453 190 I CB 0.070 37.997 38.000 -0.122 0.000 1.161 190 I HN 0.378 nan 8.210 nan 0.000 0.444 191 H N 0.224 119.290 119.070 -0.007 0.000 2.747 191 H HA 0.477 5.033 4.556 0.000 0.000 0.371 191 H C -0.747 174.509 175.328 -0.119 0.000 1.161 191 H CA -0.727 55.298 56.048 -0.038 0.000 1.167 191 H CB 2.096 31.852 29.762 -0.010 0.000 1.732 191 H HN -0.168 nan 8.280 nan 0.000 0.544 192 K N 2.019 122.406 120.400 -0.023 0.000 2.426 192 K HA 0.531 4.851 4.320 0.000 0.000 0.254 192 K C -1.675 174.780 176.600 -0.241 0.000 0.936 192 K CA -0.682 55.501 56.287 -0.173 0.000 0.801 192 K CB 1.460 33.901 32.500 -0.098 0.000 1.139 192 K HN 0.352 nan 8.250 nan 0.000 0.424 193 V N 4.612 124.195 119.914 -0.553 0.000 2.357 193 V HA 0.313 4.433 4.120 0.000 0.000 0.284 193 V C -0.486 175.475 176.094 -0.222 0.000 1.018 193 V CA -1.026 61.013 62.300 -0.436 0.000 0.841 193 V CB 1.383 32.666 31.823 -0.899 0.000 0.991 193 V HN 0.775 nan 8.190 nan 0.000 0.437 194 N N 2.765 121.471 118.700 0.011 0.000 2.473 194 N HA 0.550 5.290 4.740 0.000 0.000 0.291 194 N C -0.643 174.968 175.510 0.168 0.000 1.083 194 N CA -0.304 52.781 53.050 0.058 0.000 0.951 194 N CB 2.087 40.594 38.487 0.034 0.000 1.164 194 N HN 0.597 nan 8.380 nan 0.000 0.480 195 S N 1.314 117.098 115.700 0.141 0.000 2.526 195 S HA 0.755 5.225 4.470 0.000 0.000 0.293 195 S C -0.272 174.311 174.600 -0.028 0.000 1.092 195 S CA -0.739 57.512 58.200 0.085 0.000 0.980 195 S CB 1.610 65.026 63.200 0.359 0.000 1.048 195 S HN 0.677 nan 8.310 nan 0.000 0.483 196 M N 0.792 120.286 119.600 -0.175 0.000 2.833 196 M HA 0.828 5.308 4.480 0.000 0.000 0.270 196 M C -2.054 174.094 176.300 -0.254 0.000 1.209 196 M CA -0.894 54.320 55.300 -0.144 0.000 0.826 196 M CB 1.463 34.001 32.600 -0.103 0.000 1.657 196 M HN 0.353 nan 8.290 nan 0.000 0.492 197 V N 1.128 120.861 119.914 -0.302 0.000 2.623 197 V HA 0.957 5.077 4.120 0.000 0.000 0.304 197 V C -1.378 174.572 176.094 -0.239 0.000 1.054 197 V CA -0.174 61.817 62.300 -0.514 0.000 0.882 197 V CB 1.713 32.791 31.823 -1.241 0.000 1.002 197 V HN 1.396 nan 8.190 nan 0.000 0.424 198 A N 6.990 129.697 122.820 -0.188 0.000 2.260 198 A HA 0.828 5.148 4.320 0.000 0.000 0.314 198 A C -0.988 176.569 177.584 -0.045 0.000 1.257 198 A CA -0.392 51.585 52.037 -0.101 0.000 0.871 198 A CB 0.379 19.332 19.000 -0.079 0.000 1.166 198 A HN 1.488 nan 8.150 nan 0.000 0.522 199 Y N 0.558 120.778 120.300 -0.132 0.000 2.425 199 Y HA 0.692 5.242 4.550 0.000 0.000 0.344 199 Y C -0.205 175.670 175.900 -0.041 0.000 0.969 199 Y CA -1.252 56.794 58.100 -0.090 0.000 1.052 199 Y CB 1.346 39.744 38.460 -0.104 0.000 1.215 199 Y HN 0.599 nan 8.280 nan 0.000 0.451 200 K N 3.956 124.372 120.400 0.026 0.000 2.298 200 K HA 0.326 4.646 4.320 0.000 0.000 0.280 200 K C -0.702 175.913 176.600 0.025 0.000 1.032 200 K CA -0.586 55.686 56.287 -0.024 0.000 0.958 200 K CB 0.525 33.043 32.500 0.030 0.000 0.978 200 K HN 0.744 nan 8.250 nan 0.000 0.472 201 I N 6.700 127.245 120.570 -0.040 0.000 2.396 201 I HA 0.170 4.340 4.170 0.000 0.000 0.289 201 I C -1.812 174.328 176.117 0.038 0.000 1.056 201 I CA -2.486 58.826 61.300 0.020 0.000 1.365 201 I CB 0.268 38.253 38.000 -0.024 0.000 1.407 201 I HN 0.584 nan 8.210 nan 0.000 0.509 202 P HA 0.165 nan 4.420 nan 0.000 0.274 202 P C -0.294 177.025 177.300 0.033 0.000 1.260 202 P CA -0.349 62.780 63.100 0.048 0.000 0.793 202 P CB 0.869 32.602 31.700 0.056 0.000 1.048 203 V N 0.729 120.659 119.914 0.027 0.000 2.837 203 V HA 0.323 4.443 4.120 0.000 0.000 0.310 203 V C -0.044 176.062 176.094 0.020 0.000 1.059 203 V CA -0.794 61.518 62.300 0.020 0.000 1.004 203 V CB 1.160 32.993 31.823 0.016 0.000 1.045 203 V HN 0.337 nan 8.190 nan 0.000 0.465 204 N N 4.236 122.945 118.700 0.016 0.000 2.807 204 N HA 0.244 4.984 4.740 0.000 0.000 0.259 204 N C -0.868 174.649 175.510 0.013 0.000 1.149 204 N CA -0.188 52.871 53.050 0.015 0.000 1.042 204 N CB -0.039 38.456 38.487 0.013 0.000 1.367 204 N HN 0.894 nan 8.380 nan 0.000 0.516 205 D N 0.000 120.408 120.400 0.014 0.000 6.856 205 D HA 0.000 4.640 4.640 0.000 0.000 0.175 205 D CA 0.000 54.007 54.000 0.012 0.000 0.868 205 D CB 0.000 40.807 40.800 0.013 0.000 0.688 205 D HN 0.000 nan 8.370 nan 0.000 0.683