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 3piq_1_A DATA FIRST_RESID 2 DATA SEQUENCE VQLVESGGNV VQPGGSLRLS cTASGFSFDD STMHWVRQAP GKGLQWVSLI DATA SEQUENCE WNGGRTYYAD SVKGRFTISR DNSKNSLYLQ LKTEDTAFYF cAKDKGDSMD DATA SEQUENCE GWGKGTTVTV SSASTKGPSV FPLAPXXXXX XXGTAALGcL VKDYFPEPVT DATA SEQUENCE VSWNSGALTS GVHTFPAVLQ SSGLYSLSSV VTVPSSSLGT QTYIcNVNHK DATA SEQUENCE PSNTKVDKRV EPK 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.188 176.094 0.156 0.000 1.182 2 V CA 0.000 62.399 62.300 0.165 0.000 1.235 2 V CB 0.000 31.860 31.823 0.062 0.000 1.184 3 Q N 3.579 123.505 119.800 0.211 0.000 2.296 3 Q HA 0.582 4.922 4.340 -0.000 0.000 0.254 3 Q C -1.671 174.442 176.000 0.190 0.000 0.936 3 Q CA -0.474 55.428 55.803 0.165 0.000 0.834 3 Q CB 2.901 31.711 28.738 0.121 0.000 1.340 3 Q HN 0.698 nan 8.270 nan 0.000 0.428 4 L N 3.262 124.589 121.223 0.174 0.000 2.356 4 L HA 0.444 4.784 4.340 -0.000 0.000 0.264 4 L C -0.663 176.293 176.870 0.143 0.000 1.029 4 L CA -0.767 54.171 54.840 0.164 0.000 0.897 4 L CB 1.390 43.546 42.059 0.162 0.000 1.256 4 L HN 0.330 nan 8.230 nan 0.000 0.444 5 V N 2.794 122.776 119.914 0.113 0.000 2.408 5 V HA 0.181 4.301 4.120 -0.000 0.000 0.267 5 V C 0.296 176.454 176.094 0.107 0.000 1.047 5 V CA -0.555 61.806 62.300 0.102 0.000 0.937 5 V CB 1.147 33.013 31.823 0.072 0.000 0.999 5 V HN 0.632 nan 8.190 nan 0.000 0.472 6 E N 2.896 123.179 120.200 0.137 0.000 2.280 6 E HA 0.809 5.159 4.350 -0.000 0.000 0.261 6 E C -0.164 176.508 176.600 0.119 0.000 1.088 6 E CA -0.213 56.289 56.400 0.170 0.000 0.915 6 E CB 1.529 31.364 29.700 0.225 0.000 1.141 6 E HN 0.937 nan 8.360 nan 0.000 0.433 7 S N -1.449 114.319 115.700 0.113 0.000 2.714 7 S HA 0.538 5.008 4.470 -0.000 0.000 0.284 7 S C 0.235 174.847 174.600 0.020 0.000 1.019 7 S CA -0.531 57.703 58.200 0.056 0.000 0.856 7 S CB 0.818 64.043 63.200 0.042 0.000 1.075 7 S HN 1.028 nan 8.310 nan 0.000 0.455 8 G N -0.192 108.600 108.800 -0.013 0.000 2.367 8 G HA2 0.266 4.226 3.960 -0.000 0.000 0.181 8 G HA3 0.266 4.226 3.960 -0.000 0.000 0.181 8 G C 0.508 175.357 174.900 -0.085 0.000 1.000 8 G CA 0.121 45.193 45.100 -0.047 0.000 0.693 8 G HN 1.730 nan 8.290 nan 0.000 0.480 9 G N -0.314 108.433 108.800 -0.089 0.000 2.389 9 G HA2 0.586 4.546 3.960 -0.000 0.000 0.317 9 G HA3 0.586 4.546 3.960 -0.000 0.000 0.317 9 G C -0.149 174.705 174.900 -0.077 0.000 1.137 9 G CA 0.477 45.507 45.100 -0.115 0.000 0.870 9 G HN 0.379 nan 8.290 nan 0.000 0.496 10 N N -0.529 118.125 118.700 -0.077 0.000 3.356 10 N HA 0.328 5.068 4.740 -0.000 0.000 0.263 10 N C -1.299 174.188 175.510 -0.039 0.000 1.466 10 N CA -0.184 52.835 53.050 -0.051 0.000 0.870 10 N CB 1.021 39.487 38.487 -0.034 0.000 3.225 10 N HN 0.252 nan 8.380 nan 0.000 0.388 11 V N 1.909 121.819 119.914 -0.008 0.000 2.409 11 V HA 0.543 4.663 4.120 -0.000 0.000 0.290 11 V C -0.120 176.000 176.094 0.044 0.000 1.017 11 V CA -0.589 61.733 62.300 0.036 0.000 0.841 11 V CB 1.224 33.099 31.823 0.086 0.000 1.003 11 V HN 0.349 nan 8.190 nan 0.000 0.426 12 V N 3.691 123.626 119.914 0.034 0.000 3.345 12 V HA 0.589 4.709 4.120 -0.000 0.000 0.308 12 V C -0.364 175.751 176.094 0.036 0.000 1.168 12 V CA -0.844 61.468 62.300 0.019 0.000 1.024 12 V CB 1.971 33.786 31.823 -0.014 0.000 1.211 12 V HN 0.845 nan 8.190 nan 0.000 0.461 13 Q N 0.280 120.089 119.800 0.015 0.000 2.365 13 Q HA 0.434 4.774 4.340 -0.000 0.000 0.269 13 Q C -2.771 173.231 176.000 0.002 0.000 1.061 13 Q CA -2.107 53.700 55.803 0.008 0.000 0.816 13 Q CB 2.385 31.119 28.738 -0.005 0.000 1.325 13 Q HN 0.450 nan 8.270 nan 0.000 0.446 14 P HA -0.061 nan 4.420 nan 0.000 0.247 14 P C 0.118 177.417 177.300 -0.002 0.000 1.141 14 P CA 1.775 64.876 63.100 0.002 0.000 0.858 14 P CB 0.002 31.699 31.700 -0.005 0.000 0.804 15 G N 2.251 111.053 108.800 0.003 0.000 2.428 15 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.199 15 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.199 15 G C 0.708 175.605 174.900 -0.005 0.000 1.005 15 G CA -0.157 44.942 45.100 -0.001 0.000 0.671 15 G HN 0.781 nan 8.290 nan 0.000 0.485 16 G N 0.076 108.871 108.800 -0.009 0.000 2.447 16 G HA2 0.551 4.511 3.960 -0.000 0.000 0.269 16 G HA3 0.551 4.511 3.960 -0.000 0.000 0.269 16 G C 0.170 175.052 174.900 -0.030 0.000 1.455 16 G CA 1.086 46.174 45.100 -0.020 0.000 1.061 16 G HN 1.260 nan 8.290 nan 0.000 0.545 17 S N -2.281 113.389 115.700 -0.049 0.000 2.625 17 S HA 0.688 5.158 4.470 -0.000 0.000 0.271 17 S C -1.650 172.885 174.600 -0.109 0.000 1.161 17 S CA -0.379 57.773 58.200 -0.081 0.000 0.820 17 S CB 1.958 65.112 63.200 -0.076 0.000 1.137 17 S HN 0.759 nan 8.310 nan 0.000 0.470 18 L N 1.134 122.258 121.223 -0.164 0.000 2.724 18 L HA 0.588 4.928 4.340 -0.000 0.000 0.258 18 L C -1.603 175.124 176.870 -0.239 0.000 0.967 18 L CA -0.185 54.546 54.840 -0.182 0.000 0.891 18 L CB 1.977 43.918 42.059 -0.196 0.000 1.456 18 L HN 0.763 nan 8.230 nan 0.000 0.416 19 R N 3.058 123.445 120.500 -0.188 0.000 2.513 19 R HA 0.813 5.153 4.340 -0.000 0.000 0.301 19 R C -1.672 174.538 176.300 -0.150 0.000 0.968 19 R CA -0.587 55.410 56.100 -0.171 0.000 0.872 19 R CB 1.238 31.492 30.300 -0.077 0.000 1.177 19 R HN 0.695 nan 8.270 nan 0.000 0.444 20 L N 2.076 123.167 121.223 -0.220 0.000 2.344 20 L HA 0.565 4.905 4.340 -0.000 0.000 0.272 20 L C -0.193 176.672 176.870 -0.010 0.000 1.035 20 L CA -0.682 54.042 54.840 -0.194 0.000 0.807 20 L CB 2.162 43.941 42.059 -0.466 0.000 1.237 20 L HN 0.631 nan 8.230 nan 0.000 0.442 21 S N -0.046 115.677 115.700 0.038 0.000 2.600 21 S HA 0.565 5.035 4.470 -0.000 0.000 0.300 21 S C -1.312 173.339 174.600 0.085 0.000 1.087 21 S CA -0.596 57.587 58.200 -0.029 0.000 0.965 21 S CB 2.162 65.317 63.200 -0.075 0.000 1.089 21 S HN 0.666 nan 8.310 nan 0.000 0.496 22 c N 2.410 120.981 118.600 -0.049 0.000 2.505 22 c HA 0.635 5.205 4.570 -0.000 0.000 0.342 22 c C -0.326 173.732 174.090 -0.053 0.000 1.121 22 c CA -0.269 56.064 56.329 0.008 0.000 1.306 22 c CB -0.059 42.434 42.510 -0.028 0.000 1.897 22 c HN 0.879 nan 8.230 nan 0.000 0.446 23 T N 5.170 119.716 114.554 -0.015 0.000 2.728 23 T HA 0.622 4.972 4.350 -0.000 0.000 0.296 23 T C 0.199 174.906 174.700 0.012 0.000 0.940 23 T CA 0.012 62.093 62.100 -0.033 0.000 1.013 23 T CB 0.906 69.764 68.868 -0.017 0.000 0.912 23 T HN 0.980 nan 8.240 nan 0.000 0.484 24 A N 3.362 126.175 122.820 -0.012 0.000 2.340 24 A HA 0.921 5.241 4.320 -0.000 0.000 0.331 24 A C 0.030 177.593 177.584 -0.035 0.000 1.140 24 A CA -0.719 51.351 52.037 0.054 0.000 0.801 24 A CB 1.007 20.143 19.000 0.227 0.000 1.234 24 A HN 0.967 nan 8.150 nan 0.000 0.469 25 S N -0.580 115.121 115.700 0.002 0.000 2.578 25 S HA 0.683 5.152 4.470 -0.000 0.000 0.272 25 S C 0.159 174.824 174.600 0.108 0.000 1.145 25 S CA 0.159 58.346 58.200 -0.022 0.000 0.835 25 S CB 0.882 64.088 63.200 0.010 0.000 1.104 25 S HN 2.640 nan 8.310 nan 0.000 0.458 26 G N 0.165 109.027 108.800 0.104 0.000 2.184 26 G HA2 0.134 4.094 3.960 -0.000 0.000 0.206 26 G HA3 0.134 4.094 3.960 -0.000 0.000 0.206 26 G C -0.203 174.932 174.900 0.392 0.000 0.995 26 G CA 0.537 45.783 45.100 0.243 0.000 0.651 26 G HN 2.110 nan 8.290 nan 0.000 0.511 27 F N -2.132 117.851 119.950 0.055 0.000 3.332 27 F HA 0.741 5.268 4.527 -0.000 0.000 0.327 27 F C -0.214 175.629 175.800 0.072 0.000 1.128 27 F CA -0.873 57.156 58.000 0.049 0.000 0.854 27 F CB 0.399 39.420 39.000 0.035 0.000 1.500 27 F HN 0.043 nan 8.300 nan 0.000 0.485 28 S N 1.972 117.753 115.700 0.135 0.000 2.494 28 S HA 0.181 4.651 4.470 -0.000 0.000 0.312 28 S C 0.549 175.117 174.600 -0.053 0.000 1.121 28 S CA -0.436 57.781 58.200 0.029 0.000 1.068 28 S CB -0.736 62.521 63.200 0.095 0.000 1.141 28 S HN 0.582 nan 8.310 nan 0.000 0.527 29 F N 4.277 123.992 119.950 -0.392 0.000 2.046 29 F HA -0.220 4.307 4.527 -0.000 0.000 0.297 29 F C 2.197 177.987 175.800 -0.016 0.000 1.123 29 F CA 2.139 59.965 58.000 -0.289 0.000 1.199 29 F CB -0.091 38.743 39.000 -0.276 0.000 0.972 29 F HN 0.585 nan 8.300 nan 0.000 0.474 30 D N -1.061 119.549 120.400 0.350 0.000 2.354 30 D HA -0.220 4.420 4.640 -0.000 0.000 0.216 30 D C 1.290 177.745 176.300 0.258 0.000 0.970 30 D CA 1.156 55.371 54.000 0.359 0.000 0.905 30 D CB -0.933 40.060 40.800 0.322 0.000 0.903 30 D HN 0.358 nan 8.370 nan 0.000 0.508 31 D N -0.595 119.866 120.400 0.101 0.000 2.369 31 D HA 0.111 4.751 4.640 -0.000 0.000 0.211 31 D C -0.449 175.875 176.300 0.040 0.000 1.077 31 D CA 0.008 54.005 54.000 -0.005 0.000 0.842 31 D CB 0.541 41.322 40.800 -0.031 0.000 0.947 31 D HN -0.020 nan 8.370 nan 0.000 0.509 32 S N -0.947 114.789 115.700 0.061 0.000 2.607 32 S HA 0.502 4.972 4.470 -0.000 0.000 0.303 32 S C -0.076 174.514 174.600 -0.016 0.000 1.086 32 S CA -0.778 57.444 58.200 0.038 0.000 0.995 32 S CB 2.018 65.281 63.200 0.104 0.000 1.084 32 S HN 0.217 nan 8.310 nan 0.000 0.507 33 T N 0.177 114.721 114.554 -0.018 0.000 2.907 33 T HA 0.693 5.043 4.350 -0.000 0.000 0.284 33 T C -0.506 174.086 174.700 -0.180 0.000 1.004 33 T CA -0.806 61.243 62.100 -0.084 0.000 1.063 33 T CB 0.397 69.232 68.868 -0.055 0.000 0.992 33 T HN 0.321 nan 8.240 nan 0.000 0.483 34 M N 2.648 122.093 119.600 -0.259 0.000 2.395 34 M HA 0.401 4.881 4.480 -0.000 0.000 0.307 34 M C -0.384 175.722 176.300 -0.322 0.000 1.091 34 M CA -0.680 54.455 55.300 -0.276 0.000 0.919 34 M CB 1.879 34.295 32.600 -0.306 0.000 1.662 34 M HN 0.771 nan 8.290 nan 0.000 0.440 35 H N 0.155 119.142 119.070 -0.138 0.000 2.544 35 H HA 0.417 4.973 4.556 -0.000 0.000 0.342 35 H C -1.245 173.994 175.328 -0.148 0.000 1.185 35 H CA -0.165 55.881 56.048 -0.003 0.000 1.264 35 H CB 1.672 31.501 29.762 0.112 0.000 1.607 35 H HN 0.686 nan 8.280 nan 0.000 0.550 36 W N 1.318 122.746 121.300 0.213 0.000 2.411 36 W HA 0.422 5.082 4.660 -0.000 0.000 0.317 36 W C -0.976 175.658 176.519 0.192 0.000 1.030 36 W CA -0.493 56.965 57.345 0.190 0.000 1.239 36 W CB 1.502 31.058 29.460 0.162 0.000 1.304 36 W HN 0.131 nan 8.180 nan 0.000 0.437 37 V N 5.179 125.464 119.914 0.619 0.000 2.540 37 V HA 0.562 4.682 4.120 -0.000 0.000 0.302 37 V C -0.016 176.379 176.094 0.501 0.000 1.035 37 V CA -1.103 61.504 62.300 0.512 0.000 0.873 37 V CB 1.643 33.778 31.823 0.520 0.000 0.992 37 V HN 0.598 nan 8.190 nan 0.000 0.428 38 R N 3.383 124.005 120.500 0.203 0.000 2.902 38 R HA 0.850 5.190 4.340 -0.000 0.000 0.258 38 R C -0.939 175.430 176.300 0.115 0.000 1.071 38 R CA -0.949 55.056 56.100 -0.158 0.000 1.024 38 R CB 2.062 31.842 30.300 -0.867 0.000 1.184 38 R HN 0.622 nan 8.270 nan 0.000 0.492 39 Q N 1.117 120.985 119.800 0.113 0.000 2.444 39 Q HA 0.366 4.706 4.340 -0.000 0.000 0.239 39 Q C -1.424 174.717 176.000 0.236 0.000 0.853 39 Q CA -0.463 55.475 55.803 0.226 0.000 0.856 39 Q CB 2.084 31.039 28.738 0.361 0.000 1.413 39 Q HN 0.887 nan 8.270 nan 0.000 0.437 40 A N 4.521 127.434 122.820 0.154 0.000 2.536 40 A HA 0.331 4.651 4.320 -0.000 0.000 0.234 40 A C -2.203 175.513 177.584 0.220 0.000 1.076 40 A CA -0.660 51.467 52.037 0.151 0.000 0.769 40 A CB -0.343 18.719 19.000 0.104 0.000 1.020 40 A HN 0.574 nan 8.150 nan 0.000 0.508 41 P HA 0.208 nan 4.420 nan 0.000 0.259 41 P C 0.842 178.250 177.300 0.179 0.000 1.211 41 P CA 1.937 65.193 63.100 0.260 0.000 0.810 41 P CB 0.073 31.884 31.700 0.186 0.000 0.815 42 G N 1.939 110.837 108.800 0.163 0.000 2.153 42 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.252 42 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.252 42 G C 0.308 175.256 174.900 0.080 0.000 0.994 42 G CA 0.015 45.174 45.100 0.099 0.000 0.698 42 G HN 0.427 nan 8.290 nan 0.000 0.521 43 K N -0.181 120.276 120.400 0.095 0.000 2.354 43 K HA 0.709 5.029 4.320 -0.000 0.000 0.238 43 K C 1.005 177.645 176.600 0.065 0.000 1.068 43 K CA -0.043 56.290 56.287 0.075 0.000 0.925 43 K CB 0.604 33.154 32.500 0.083 0.000 1.286 43 K HN 0.329 nan 8.250 nan 0.000 0.500 44 G N 0.280 109.113 108.800 0.056 0.000 2.537 44 G HA2 0.375 4.335 3.960 -0.000 0.000 0.273 44 G HA3 0.375 4.335 3.960 -0.000 0.000 0.273 44 G C -0.004 174.938 174.900 0.070 0.000 1.189 44 G CA -0.647 44.480 45.100 0.044 0.000 0.881 44 G HN 0.318 nan 8.290 nan 0.000 0.535 45 L N -0.159 121.100 121.223 0.060 0.000 2.467 45 L HA 0.277 4.617 4.340 -0.000 0.000 0.270 45 L C 0.558 177.520 176.870 0.153 0.000 1.205 45 L CA 0.204 55.112 54.840 0.112 0.000 0.828 45 L CB 0.605 42.718 42.059 0.089 0.000 1.101 45 L HN 0.508 nan 8.230 nan 0.000 0.479 46 Q N 1.282 121.204 119.800 0.203 0.000 2.315 46 Q HA 0.214 4.554 4.340 -0.000 0.000 0.273 46 Q C -1.785 174.402 176.000 0.312 0.000 1.053 46 Q CA -0.797 55.139 55.803 0.222 0.000 0.817 46 Q CB 2.152 30.983 28.738 0.156 0.000 1.326 46 Q HN 0.553 nan 8.270 nan 0.000 0.423 47 W N 5.011 126.402 121.300 0.152 0.000 2.316 47 W HA 0.389 5.049 4.660 -0.000 0.000 0.311 47 W C -0.658 175.996 176.519 0.224 0.000 1.217 47 W CA -0.138 57.321 57.345 0.189 0.000 1.199 47 W CB 1.020 30.568 29.460 0.147 0.000 1.202 47 W HN 0.540 nan 8.180 nan 0.000 0.528 48 V N 3.694 123.406 119.914 -0.336 0.000 2.635 48 V HA 0.197 4.317 4.120 -0.000 0.000 0.233 48 V C 0.682 176.369 176.094 -0.679 0.000 1.097 48 V CA 1.318 63.453 62.300 -0.275 0.000 1.134 48 V CB -0.164 31.734 31.823 0.124 0.000 0.841 48 V HN 0.643 nan 8.190 nan 0.000 0.496 49 S N -0.201 115.119 115.700 -0.633 0.000 2.661 49 S HA 0.739 5.209 4.470 -0.000 0.000 0.268 49 S C -1.331 173.285 174.600 0.026 0.000 1.162 49 S CA -0.457 57.515 58.200 -0.379 0.000 0.817 49 S CB 1.909 65.294 63.200 0.308 0.000 1.141 49 S HN 0.664 nan 8.310 nan 0.000 0.477 50 L N -0.908 120.448 121.223 0.223 0.000 2.502 50 L HA 0.988 5.328 4.340 -0.000 0.000 0.253 50 L C -0.914 175.996 176.870 0.066 0.000 1.070 50 L CA -0.805 54.137 54.840 0.170 0.000 0.871 50 L CB 1.457 43.679 42.059 0.272 0.000 1.487 50 L HN 1.105 nan 8.230 nan 0.000 0.408 51 I N -1.283 119.262 120.570 -0.042 0.000 3.437 51 I HA 0.262 4.432 4.170 -0.000 0.000 0.319 51 I C -0.444 175.621 176.117 -0.086 0.000 1.259 51 I CA -0.696 60.570 61.300 -0.056 0.000 0.927 51 I CB 1.760 39.749 38.000 -0.018 0.000 1.322 51 I HN 1.030 nan 8.210 nan 0.000 0.473 52 W N 1.482 122.747 121.300 -0.059 0.000 2.518 52 W HA -0.010 4.650 4.660 -0.000 0.000 0.273 52 W C 0.591 177.101 176.519 -0.014 0.000 1.247 52 W CA 1.424 58.733 57.345 -0.060 0.000 1.288 52 W CB -0.928 28.511 29.460 -0.035 0.000 1.107 52 W HN 0.703 nan 8.180 nan 0.000 0.586 53 N N 0.316 118.388 118.700 -1.046 0.000 2.606 53 N HA 0.234 4.974 4.740 -0.000 0.000 0.208 53 N C 1.677 176.900 175.510 -0.478 0.000 1.046 53 N CA 1.732 54.150 53.050 -1.054 0.000 0.891 53 N CB -0.521 36.963 38.487 -1.672 0.000 1.344 53 N HN 0.142 nan 8.380 nan 0.000 0.437 54 G N -1.465 107.102 108.800 -0.389 0.000 2.370 54 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.174 54 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.174 54 G C 0.986 175.761 174.900 -0.208 0.000 1.002 54 G CA 0.237 45.202 45.100 -0.224 0.000 0.730 54 G HN 0.620 nan 8.290 nan 0.000 0.497 55 G N 0.959 109.616 108.800 -0.239 0.000 2.491 55 G HA2 0.094 4.054 3.960 -0.000 0.000 0.218 55 G HA3 0.094 4.054 3.960 -0.000 0.000 0.218 55 G C 0.930 175.726 174.900 -0.173 0.000 1.180 55 G CA 1.202 46.198 45.100 -0.174 0.000 0.774 55 G HN 0.963 nan 8.290 nan 0.000 0.562 56 R N 0.145 120.531 120.500 -0.191 0.000 2.494 56 R HA 0.579 4.919 4.340 -0.000 0.000 0.305 56 R C -1.648 174.431 176.300 -0.368 0.000 0.959 56 R CA -0.384 55.538 56.100 -0.297 0.000 0.864 56 R CB 1.406 31.581 30.300 -0.208 0.000 1.159 56 R HN 0.098 nan 8.270 nan 0.000 0.446 57 T N 0.406 114.623 114.554 -0.561 0.000 3.143 57 T HA 0.357 4.707 4.350 -0.000 0.000 0.312 57 T C -1.005 173.280 174.700 -0.692 0.000 0.986 57 T CA -0.725 61.089 62.100 -0.478 0.000 1.024 57 T CB 0.423 69.092 68.868 -0.332 0.000 1.030 57 T HN 0.497 nan 8.240 nan 0.000 0.448 58 Y N 1.715 121.918 120.300 -0.162 0.000 2.453 58 Y HA 0.730 5.280 4.550 -0.000 0.000 0.326 58 Y C -0.366 175.433 175.900 -0.169 0.000 1.186 58 Y CA -1.073 56.973 58.100 -0.090 0.000 1.200 58 Y CB 1.132 39.755 38.460 0.270 0.000 1.247 58 Y HN 0.596 nan 8.280 nan 0.000 0.482 59 Y N -0.196 120.246 120.300 0.237 0.000 2.570 59 Y HA 0.691 5.241 4.550 -0.000 0.000 0.345 59 Y C 0.079 175.990 175.900 0.019 0.000 1.014 59 Y CA -2.315 55.795 58.100 0.018 0.000 1.063 59 Y CB 1.247 39.731 38.460 0.041 0.000 1.272 59 Y HN 0.690 nan 8.280 nan 0.000 0.477 60 A N 0.823 123.674 122.820 0.052 0.000 2.407 60 A HA 0.196 4.516 4.320 -0.000 0.000 0.248 60 A C 0.601 178.248 177.584 0.105 0.000 1.082 60 A CA -0.247 51.851 52.037 0.102 0.000 0.785 60 A CB 0.027 19.034 19.000 0.012 0.000 1.020 60 A HN 0.794 nan 8.150 nan 0.000 0.489 61 D N 0.866 121.345 120.400 0.132 0.000 2.371 61 D HA -0.047 4.593 4.640 -0.000 0.000 0.234 61 D C 1.684 177.998 176.300 0.022 0.000 1.049 61 D CA 1.454 55.506 54.000 0.087 0.000 0.907 61 D CB 0.136 40.994 40.800 0.096 0.000 0.891 61 D HN 0.605 nan 8.370 nan 0.000 0.531 62 S N -1.303 114.383 115.700 -0.023 0.000 2.514 62 S HA -0.022 4.448 4.470 -0.000 0.000 0.223 62 S C 1.655 176.134 174.600 -0.200 0.000 1.046 62 S CA 0.167 58.320 58.200 -0.080 0.000 0.914 62 S CB 0.151 63.315 63.200 -0.060 0.000 0.807 62 S HN 0.095 nan 8.310 nan 0.000 0.497 63 V N -1.362 118.370 119.914 -0.302 0.000 3.528 63 V HA 0.470 4.590 4.120 -0.000 0.000 0.294 63 V C 0.388 176.237 176.094 -0.408 0.000 1.404 63 V CA -0.277 61.651 62.300 -0.620 0.000 1.065 63 V CB -0.694 30.383 31.823 -1.244 0.000 0.904 63 V HN 0.254 nan 8.190 nan 0.000 0.435 64 K N 2.450 122.745 120.400 -0.175 0.000 2.527 64 K HA 0.365 4.685 4.320 -0.000 0.000 0.278 64 K C 1.266 177.831 176.600 -0.059 0.000 0.981 64 K CA 1.426 57.683 56.287 -0.049 0.000 1.009 64 K CB -0.084 32.458 32.500 0.070 0.000 0.895 64 K HN 1.133 nan 8.250 nan 0.000 0.493 65 G N 3.404 112.191 108.800 -0.022 0.000 2.162 65 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.260 65 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.260 65 G C 0.704 175.590 174.900 -0.023 0.000 0.976 65 G CA 0.735 45.832 45.100 -0.006 0.000 0.655 65 G HN 0.674 nan 8.290 nan 0.000 0.533 66 R N -2.117 118.353 120.500 -0.050 0.000 2.650 66 R HA 0.318 4.658 4.340 -0.000 0.000 0.212 66 R C 0.165 176.610 176.300 0.241 0.000 0.904 66 R CA -0.047 56.078 56.100 0.042 0.000 1.021 66 R CB 0.479 30.768 30.300 -0.017 0.000 1.519 66 R HN 0.222 nan 8.270 nan 0.000 0.639 67 F N 1.050 120.815 119.950 -0.308 0.000 2.450 67 F HA 0.532 5.059 4.527 -0.000 0.000 0.328 67 F C 0.213 175.676 175.800 -0.561 0.000 1.068 67 F CA -0.924 56.833 58.000 -0.405 0.000 1.007 67 F CB 1.891 40.629 39.000 -0.436 0.000 1.251 67 F HN -0.311 nan 8.300 nan 0.000 0.492 68 T N 2.773 117.194 114.554 -0.222 0.000 3.483 68 T HA 0.365 4.715 4.350 -0.000 0.000 0.329 68 T C -0.871 173.884 174.700 0.091 0.000 1.014 68 T CA -0.368 61.702 62.100 -0.051 0.000 1.056 68 T CB 1.241 70.113 68.868 0.007 0.000 1.090 68 T HN 0.492 nan 8.240 nan 0.000 0.460 69 I N 3.568 124.343 120.570 0.342 0.000 2.488 69 I HA 0.769 4.939 4.170 -0.000 0.000 0.299 69 I C -0.158 176.117 176.117 0.263 0.000 0.984 69 I CA 0.020 61.525 61.300 0.342 0.000 1.250 69 I CB 0.971 39.252 38.000 0.468 0.000 1.389 69 I HN 0.814 nan 8.210 nan 0.000 0.488 70 S N 6.588 122.459 115.700 0.285 0.000 2.588 70 S HA 0.735 5.205 4.470 -0.000 0.000 0.269 70 S C -1.098 173.707 174.600 0.342 0.000 1.157 70 S CA -1.071 57.264 58.200 0.225 0.000 0.824 70 S CB 2.118 65.395 63.200 0.129 0.000 1.126 70 S HN 0.899 nan 8.310 nan 0.000 0.464 71 R N -0.244 120.421 120.500 0.276 0.000 2.680 71 R HA 0.711 5.051 4.340 -0.000 0.000 0.269 71 R C -2.398 174.063 176.300 0.268 0.000 1.026 71 R CA -0.690 55.632 56.100 0.370 0.000 0.889 71 R CB 1.464 31.965 30.300 0.334 0.000 1.241 71 R HN 0.573 nan 8.270 nan 0.000 0.463 72 D N 1.132 121.709 120.400 0.294 0.000 2.404 72 D HA 0.259 4.899 4.640 -0.000 0.000 0.267 72 D C -0.327 176.006 176.300 0.054 0.000 1.194 72 D CA -0.596 53.492 54.000 0.147 0.000 0.910 72 D CB 0.973 41.847 40.800 0.124 0.000 1.090 72 D HN 0.580 nan 8.370 nan 0.000 0.511 73 N N 0.354 119.131 118.700 0.128 0.000 2.334 73 N HA -0.185 4.555 4.740 -0.000 0.000 0.187 73 N C 1.579 177.063 175.510 -0.042 0.000 1.016 73 N CA 1.248 54.366 53.050 0.113 0.000 0.879 73 N CB -0.093 38.568 38.487 0.289 0.000 0.965 73 N HN 0.418 nan 8.380 nan 0.000 0.438 74 S N -0.815 114.875 115.700 -0.016 0.000 2.603 74 S HA 0.103 4.573 4.470 -0.000 0.000 0.229 74 S C 1.139 175.695 174.600 -0.074 0.000 0.972 74 S CA 0.499 58.682 58.200 -0.029 0.000 0.935 74 S CB 0.070 63.268 63.200 -0.003 0.000 0.769 74 S HN 0.251 nan 8.310 nan 0.000 0.536 75 K N 0.458 120.778 120.400 -0.133 0.000 2.517 75 K HA 0.239 4.559 4.320 -0.000 0.000 0.210 75 K C -0.614 175.810 176.600 -0.293 0.000 1.166 75 K CA -0.313 55.887 56.287 -0.144 0.000 1.030 75 K CB 0.393 32.862 32.500 -0.051 0.000 0.974 75 K HN 0.111 nan 8.250 nan 0.000 0.585 76 N N 1.875 120.234 118.700 -0.568 0.000 2.671 76 N HA -0.130 4.610 4.740 -0.000 0.000 0.261 76 N C -1.394 173.611 175.510 -0.842 0.000 1.053 76 N CA 0.953 53.378 53.050 -1.043 0.000 0.732 76 N CB -1.026 37.135 38.487 -0.544 0.000 0.887 76 N HN 0.071 nan 8.380 nan 0.000 0.546 77 S N 0.200 115.432 115.700 -0.779 0.000 2.546 77 S HA 0.710 5.180 4.470 -0.000 0.000 0.274 77 S C -0.750 173.800 174.600 -0.084 0.000 1.121 77 S CA -0.762 57.233 58.200 -0.343 0.000 0.887 77 S CB 2.766 65.821 63.200 -0.242 0.000 1.094 77 S HN 0.311 nan 8.310 nan 0.000 0.474 78 L N 2.716 123.826 121.223 -0.189 0.000 2.386 78 L HA 0.723 5.063 4.340 -0.000 0.000 0.271 78 L C -2.062 174.748 176.870 -0.100 0.000 0.993 78 L CA -0.386 54.464 54.840 0.015 0.000 0.819 78 L CB 0.912 42.980 42.059 0.015 0.000 1.294 78 L HN 0.723 nan 8.230 nan 0.000 0.414 79 Y N 4.807 125.332 120.300 0.376 0.000 2.536 79 Y HA 0.771 5.321 4.550 -0.000 0.000 0.347 79 Y C -0.901 175.170 175.900 0.284 0.000 1.000 79 Y CA -0.969 57.306 58.100 0.291 0.000 1.051 79 Y CB 2.141 40.678 38.460 0.128 0.000 1.259 79 Y HN 0.530 nan 8.280 nan 0.000 0.468 80 L N 2.721 124.006 121.223 0.104 0.000 2.528 80 L HA 0.482 4.822 4.340 -0.000 0.000 0.267 80 L C -1.128 175.538 176.870 -0.341 0.000 0.961 80 L CA -0.617 54.068 54.840 -0.258 0.000 0.866 80 L CB 1.606 43.109 42.059 -0.927 0.000 1.248 80 L HN 0.711 nan 8.230 nan 0.000 0.404 81 Q N 3.741 123.374 119.800 -0.278 0.000 2.221 81 Q HA 0.905 5.245 4.340 -0.000 0.000 0.242 81 Q C -1.701 173.997 176.000 -0.503 0.000 0.940 81 Q CA -0.135 55.489 55.803 -0.298 0.000 0.896 81 Q CB 1.494 30.137 28.738 -0.158 0.000 1.226 81 Q HN 0.744 nan 8.270 nan 0.000 0.463 82 L N 1.137 122.395 121.223 0.059 0.000 2.794 82 L HA 0.539 4.879 4.340 -0.000 0.000 0.261 82 L C -1.079 175.822 176.870 0.053 0.000 0.989 82 L CA -0.852 54.038 54.840 0.083 0.000 0.900 82 L CB 2.351 44.439 42.059 0.049 0.000 1.473 82 L HN 0.585 nan 8.230 nan 0.000 0.414 83 K N -0.968 119.469 120.400 0.061 0.000 2.400 83 K HA 0.445 4.765 4.320 -0.000 0.000 0.246 83 K C 0.524 177.152 176.600 0.047 0.000 0.995 83 K CA -0.324 55.986 56.287 0.038 0.000 0.840 83 K CB 2.218 34.730 32.500 0.021 0.000 1.293 83 K HN 0.752 nan 8.250 nan 0.000 0.445 84 T N -1.782 112.793 114.554 0.035 0.000 2.759 84 T HA -0.172 4.178 4.350 -0.000 0.000 0.269 84 T C 1.300 176.030 174.700 0.051 0.000 1.042 84 T CA 1.466 63.591 62.100 0.042 0.000 1.140 84 T CB -0.182 68.702 68.868 0.027 0.000 0.864 84 T HN 0.535 nan 8.240 nan 0.000 0.455 85 E N 1.742 121.968 120.200 0.042 0.000 2.171 85 E HA -0.108 4.242 4.350 -0.000 0.000 0.197 85 E C 1.756 178.399 176.600 0.071 0.000 0.997 85 E CA 1.334 57.760 56.400 0.044 0.000 0.810 85 E CB -0.422 29.293 29.700 0.025 0.000 0.738 85 E HN 0.595 nan 8.360 nan 0.000 0.467 86 D N 0.177 120.635 120.400 0.098 0.000 2.352 86 D HA -0.027 4.613 4.640 -0.000 0.000 0.232 86 D C -0.184 176.241 176.300 0.209 0.000 1.055 86 D CA 0.457 54.564 54.000 0.179 0.000 0.891 86 D CB -0.236 40.713 40.800 0.249 0.000 0.897 86 D HN 0.050 nan 8.370 nan 0.000 0.529 87 T N 1.215 115.848 114.554 0.131 0.000 2.834 87 T HA 0.487 4.837 4.350 -0.000 0.000 0.298 87 T C 0.329 175.082 174.700 0.088 0.000 0.966 87 T CA -0.041 62.123 62.100 0.105 0.000 1.141 87 T CB 1.143 70.050 68.868 0.065 0.000 0.905 87 T HN 0.205 nan 8.240 nan 0.000 0.535 88 A N 3.095 125.960 122.820 0.075 0.000 2.366 88 A HA 0.584 4.904 4.320 -0.000 0.000 0.295 88 A C -1.574 175.952 177.584 -0.097 0.000 1.010 88 A CA -1.035 50.987 52.037 -0.025 0.000 0.584 88 A CB 0.206 19.183 19.000 -0.039 0.000 1.423 88 A HN 0.550 nan 8.150 nan 0.000 0.521 89 F N -0.550 119.388 119.950 -0.020 0.000 2.378 89 F HA 0.657 5.184 4.527 -0.000 0.000 0.319 89 F C -0.098 175.563 175.800 -0.233 0.000 1.155 89 F CA 0.705 58.663 58.000 -0.070 0.000 1.157 89 F CB 0.737 39.641 39.000 -0.160 0.000 1.252 89 F HN 0.434 nan 8.300 nan 0.000 0.550 90 Y N 0.647 120.905 120.300 -0.071 0.000 2.361 90 Y HA 0.434 4.984 4.550 -0.000 0.000 0.328 90 Y C -1.133 174.779 175.900 0.020 0.000 1.044 90 Y CA -0.962 57.167 58.100 0.048 0.000 1.085 90 Y CB 1.307 39.787 38.460 0.033 0.000 1.194 90 Y HN 0.297 nan 8.280 nan 0.000 0.438 91 F N 2.266 122.571 119.950 0.591 0.000 2.492 91 F HA 0.627 5.154 4.527 -0.000 0.000 0.327 91 F C 0.165 176.194 175.800 0.381 0.000 1.079 91 F CA -1.246 57.050 58.000 0.493 0.000 0.967 91 F CB 1.136 40.438 39.000 0.504 0.000 1.169 91 F HN 0.489 nan 8.300 nan 0.000 0.472 92 c N 1.322 120.035 118.600 0.187 0.000 2.319 92 c HA 0.953 5.523 4.570 -0.000 0.000 0.335 92 c C -0.137 173.831 174.090 -0.203 0.000 1.274 92 c CA -0.612 55.469 56.329 -0.413 0.000 1.806 92 c CB -0.146 41.919 42.510 -0.742 0.000 2.329 92 c HN 1.021 nan 8.230 nan 0.000 0.524 93 A N 3.914 126.560 122.820 -0.291 0.000 2.365 93 A HA 0.750 5.070 4.320 -0.000 0.000 0.318 93 A C -0.411 177.044 177.584 -0.216 0.000 1.091 93 A CA -0.642 51.167 52.037 -0.379 0.000 0.763 93 A CB 0.921 19.513 19.000 -0.680 0.000 1.248 93 A HN 1.047 nan 8.150 nan 0.000 0.442 94 K N 0.912 121.173 120.400 -0.233 0.000 2.118 94 K HA 0.418 4.738 4.320 -0.000 0.000 0.264 94 K C -1.540 175.005 176.600 -0.092 0.000 1.000 94 K CA -0.367 55.838 56.287 -0.136 0.000 0.929 94 K CB 0.856 33.222 32.500 -0.222 0.000 1.021 94 K HN 0.681 nan 8.250 nan 0.000 0.463 95 D N 2.241 122.624 120.400 -0.029 0.000 2.970 95 D HA 0.159 4.798 4.640 -0.000 0.000 0.230 95 D C -0.105 176.192 176.300 -0.006 0.000 1.276 95 D CA -0.388 53.624 54.000 0.021 0.000 0.910 95 D CB 1.690 42.605 40.800 0.191 0.000 1.590 95 D HN 0.565 nan 8.370 nan 0.000 0.551 96 K N 1.431 121.816 120.400 -0.025 0.000 2.281 96 K HA 0.014 4.334 4.320 -0.000 0.000 0.203 96 K C 1.064 177.665 176.600 0.001 0.000 1.046 96 K CA 0.849 57.122 56.287 -0.023 0.000 0.938 96 K CB -0.115 32.365 32.500 -0.032 0.000 0.737 96 K HN 0.706 nan 8.250 nan 0.000 0.458 97 G N 2.971 111.784 108.800 0.022 0.000 2.295 97 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.287 97 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.287 97 G C -0.620 174.294 174.900 0.023 0.000 1.055 97 G CA 0.256 45.378 45.100 0.037 0.000 0.922 97 G HN 0.268 nan 8.290 nan 0.000 0.503 98 D N 0.061 120.468 120.400 0.011 0.000 2.368 98 D HA 0.472 5.112 4.640 -0.000 0.000 0.240 98 D C 1.160 177.466 176.300 0.010 0.000 1.169 98 D CA 1.072 55.074 54.000 0.003 0.000 0.906 98 D CB 1.109 41.906 40.800 -0.005 0.000 1.187 98 D HN 0.788 nan 8.370 nan 0.000 0.435 99 S N -0.785 114.919 115.700 0.006 0.000 2.552 99 S HA 0.211 4.681 4.470 -0.000 0.000 0.183 99 S C -0.584 174.020 174.600 0.005 0.000 0.841 99 S CA -0.780 57.426 58.200 0.010 0.000 1.048 99 S CB -0.568 62.645 63.200 0.023 0.000 1.714 99 S HN 0.153 nan 8.310 nan 0.000 0.488 100 M N 3.477 122.964 119.600 -0.188 0.000 2.105 100 M HA 0.345 4.825 4.480 -0.000 0.000 0.350 100 M C 0.390 176.637 176.300 -0.088 0.000 1.308 100 M CA -0.063 55.084 55.300 -0.255 0.000 1.108 100 M CB 0.431 32.663 32.600 -0.614 0.000 1.622 100 M HN 0.377 nan 8.290 nan 0.000 0.468 101 D N 1.101 121.436 120.400 -0.108 0.000 2.559 101 D HA 0.379 5.019 4.640 -0.000 0.000 0.234 101 D C -0.126 176.141 176.300 -0.056 0.000 1.226 101 D CA -0.197 53.779 54.000 -0.040 0.000 0.830 101 D CB 0.280 41.041 40.800 -0.063 0.000 1.028 101 D HN 0.659 nan 8.370 nan 0.000 0.492 102 G N -0.359 108.383 108.800 -0.096 0.000 2.633 102 G HA2 0.426 4.386 3.960 -0.000 0.000 0.299 102 G HA3 0.426 4.386 3.960 -0.000 0.000 0.299 102 G C -2.155 172.647 174.900 -0.163 0.000 1.501 102 G CA -1.082 43.990 45.100 -0.046 0.000 0.887 102 G HN 0.016 nan 8.290 nan 0.000 0.561 103 W N 0.260 121.552 121.300 -0.013 0.000 3.029 103 W HA 0.749 5.409 4.660 -0.000 0.000 0.339 103 W C 0.497 177.076 176.519 0.100 0.000 1.198 103 W CA -0.307 57.054 57.345 0.027 0.000 1.148 103 W CB 2.272 31.701 29.460 -0.053 0.000 1.451 103 W HN 0.865 nan 8.180 nan 0.000 0.564 104 G N 0.373 109.441 108.800 0.448 0.000 2.552 104 G HA2 0.321 4.281 3.960 -0.000 0.000 0.318 104 G HA3 0.321 4.281 3.960 -0.000 0.000 0.318 104 G C 0.150 175.341 174.900 0.485 0.000 1.240 104 G CA -0.554 44.773 45.100 0.379 0.000 1.002 104 G HN 0.509 nan 8.290 nan 0.000 0.493 105 K N -1.103 119.494 120.400 0.329 0.000 2.076 105 K HA 0.311 4.631 4.320 -0.000 0.000 0.204 105 K C 1.023 177.760 176.600 0.227 0.000 1.051 105 K CA 1.185 57.641 56.287 0.282 0.000 0.949 105 K CB -0.195 32.406 32.500 0.168 0.000 0.726 105 K HN 1.083 nan 8.250 nan 0.000 0.443 106 G N -0.914 107.961 108.800 0.124 0.000 2.381 106 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.672 106 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.672 106 G C -1.208 173.720 174.900 0.048 0.000 1.324 106 G CA -0.350 44.688 45.100 -0.102 0.000 0.975 106 G HN 0.107 nan 8.290 nan 0.000 0.593 107 T N -0.275 114.322 114.554 0.072 0.000 2.971 107 T HA 0.661 5.011 4.350 -0.000 0.000 0.304 107 T C 0.021 174.775 174.700 0.090 0.000 1.038 107 T CA 0.420 62.576 62.100 0.095 0.000 1.007 107 T CB 1.318 70.228 68.868 0.069 0.000 1.055 107 T HN 0.995 nan 8.240 nan 0.000 0.451 108 T N 3.935 118.500 114.554 0.018 0.000 2.832 108 T HA 0.531 4.881 4.350 -0.000 0.000 0.296 108 T C -0.172 174.451 174.700 -0.129 0.000 0.968 108 T CA -0.379 61.618 62.100 -0.172 0.000 1.107 108 T CB 0.858 69.578 68.868 -0.246 0.000 0.916 108 T HN 0.467 nan 8.240 nan 0.000 0.517 109 V N 3.635 123.481 119.914 -0.114 0.000 2.555 109 V HA 0.601 4.721 4.120 -0.000 0.000 0.302 109 V C 0.010 176.067 176.094 -0.062 0.000 1.038 109 V CA -0.703 61.556 62.300 -0.069 0.000 0.887 109 V CB 2.301 34.106 31.823 -0.030 0.000 0.991 109 V HN 1.004 nan 8.190 nan 0.000 0.434 110 T N 3.482 118.013 114.554 -0.037 0.000 2.881 110 T HA 0.516 4.866 4.350 -0.000 0.000 0.291 110 T C -0.763 173.968 174.700 0.052 0.000 0.990 110 T CA -0.417 61.688 62.100 0.007 0.000 0.976 110 T CB 1.610 70.476 68.868 -0.004 0.000 0.970 110 T HN 0.299 nan 8.240 nan 0.000 0.438 111 V N 2.995 122.953 119.914 0.074 0.000 2.304 111 V HA 0.726 4.846 4.120 -0.000 0.000 0.278 111 V C -0.110 176.042 176.094 0.097 0.000 1.018 111 V CA -0.408 61.937 62.300 0.075 0.000 0.814 111 V CB 1.042 32.899 31.823 0.057 0.000 1.021 111 V HN 0.918 nan 8.190 nan 0.000 0.440 112 S N 2.573 118.350 115.700 0.128 0.000 2.564 112 S HA 0.481 4.951 4.470 -0.000 0.000 0.274 112 S C 0.708 175.306 174.600 -0.003 0.000 1.124 112 S CA 0.150 58.408 58.200 0.098 0.000 0.869 112 S CB 2.281 65.637 63.200 0.260 0.000 1.105 112 S HN 0.828 nan 8.310 nan 0.000 0.472 113 S N 1.835 117.482 115.700 -0.088 0.000 2.577 113 S HA 0.495 4.965 4.470 -0.000 0.000 0.219 113 S C 0.615 175.074 174.600 -0.235 0.000 0.962 113 S CA 0.014 58.142 58.200 -0.121 0.000 0.921 113 S CB -0.129 63.020 63.200 -0.085 0.000 0.789 113 S HN 0.989 nan 8.310 nan 0.000 0.497 114 A N 1.449 123.991 122.820 -0.464 0.000 2.340 114 A HA 0.675 4.995 4.320 -0.000 0.000 0.268 114 A C 0.249 177.405 177.584 -0.713 0.000 1.100 114 A CA -0.470 51.120 52.037 -0.745 0.000 0.803 114 A CB 0.462 18.683 19.000 -1.298 0.000 1.043 114 A HN 0.373 nan 8.150 nan 0.000 0.488 115 S N 0.858 116.314 115.700 -0.405 0.000 2.462 115 S HA 0.480 4.950 4.470 -0.000 0.000 0.294 115 S C 0.557 175.143 174.600 -0.023 0.000 1.144 115 S CA -0.055 58.049 58.200 -0.160 0.000 1.088 115 S CB 1.175 64.330 63.200 -0.075 0.000 1.009 115 S HN 1.132 nan 8.310 nan 0.000 0.484 116 T N 1.195 115.862 114.554 0.188 0.000 2.923 116 T HA 0.082 4.432 4.350 -0.000 0.000 0.309 116 T C -0.361 174.490 174.700 0.252 0.000 1.059 116 T CA 0.088 62.401 62.100 0.355 0.000 1.133 116 T CB -0.056 68.973 68.868 0.268 0.000 1.053 116 T HN 0.709 nan 8.240 nan 0.000 0.530 117 K N 2.020 122.632 120.400 0.353 0.000 2.557 117 K HA 0.540 4.860 4.320 -0.000 0.000 0.261 117 K C 0.200 177.005 176.600 0.343 0.000 0.932 117 K CA -0.683 55.763 56.287 0.264 0.000 0.829 117 K CB 1.571 34.178 32.500 0.179 0.000 1.358 117 K HN 0.935 nan 8.250 nan 0.000 0.430 118 G N 2.801 111.754 108.800 0.254 0.000 2.606 118 G HA2 0.369 4.329 3.960 -0.000 0.000 0.252 118 G HA3 0.369 4.329 3.960 -0.000 0.000 0.252 118 G C -2.482 172.493 174.900 0.126 0.000 1.206 118 G CA -0.882 44.364 45.100 0.243 0.000 0.861 118 G HN 0.447 nan 8.290 nan 0.000 0.561 119 P HA 0.345 nan 4.420 nan 0.000 0.296 119 P C -0.604 176.662 177.300 -0.056 0.000 1.301 119 P CA -0.581 62.520 63.100 0.003 0.000 0.862 119 P CB 1.974 33.587 31.700 -0.146 0.000 1.046 120 S N 0.793 116.450 115.700 -0.072 0.000 2.562 120 S HA 0.371 4.841 4.470 -0.000 0.000 0.275 120 S C 0.054 174.443 174.600 -0.351 0.000 1.281 120 S CA -0.449 57.596 58.200 -0.258 0.000 1.045 120 S CB 0.425 63.442 63.200 -0.305 0.000 0.962 120 S HN 0.225 nan 8.310 nan 0.000 0.503 121 V N 4.544 124.175 119.914 -0.471 0.000 2.349 121 V HA 0.424 4.544 4.120 -0.000 0.000 0.284 121 V C -0.986 174.874 176.094 -0.389 0.000 1.014 121 V CA -0.574 61.532 62.300 -0.324 0.000 0.826 121 V CB 0.034 31.742 31.823 -0.192 0.000 1.009 121 V HN 0.705 nan 8.190 nan 0.000 0.431 122 F N 6.028 125.992 119.950 0.024 0.000 2.399 122 F HA 0.643 5.170 4.527 0.000 0.000 0.328 122 F C -1.934 173.891 175.800 0.042 0.000 1.084 122 F CA -2.752 55.266 58.000 0.030 0.000 1.053 122 F CB 1.302 40.322 39.000 0.032 0.000 1.209 122 F HN 0.259 nan 8.300 nan 0.000 0.502 123 P HA 0.259 nan 4.420 nan 0.000 0.292 123 P C -0.979 176.415 177.300 0.157 0.000 1.287 123 P CA -0.153 63.049 63.100 0.170 0.000 0.800 123 P CB 1.205 32.989 31.700 0.139 0.000 0.945 124 L N 2.965 124.279 121.223 0.153 0.000 2.314 124 L HA 0.488 4.828 4.340 -0.000 0.000 0.275 124 L C 0.768 177.693 176.870 0.092 0.000 1.068 124 L CA -0.604 54.306 54.840 0.115 0.000 0.894 124 L CB 0.639 42.770 42.059 0.122 0.000 1.275 124 L HN 0.383 nan 8.230 nan 0.000 0.432 125 A N 4.985 127.846 122.820 0.068 0.000 2.293 125 A HA 0.825 5.145 4.320 -0.000 0.000 0.302 125 A C -1.984 175.609 177.584 0.015 0.000 1.119 125 A CA -1.127 50.935 52.037 0.041 0.000 0.823 125 A CB 0.212 19.239 19.000 0.045 0.000 1.097 125 A HN 0.437 nan 8.150 nan 0.000 0.491 135 T N -2.270 112.272 114.554 -0.019 0.000 2.883 135 T HA 0.903 5.253 4.350 -0.000 0.000 0.296 135 T C -0.471 174.208 174.700 -0.036 0.000 1.117 135 T CA -0.262 61.822 62.100 -0.028 0.000 1.006 135 T CB 2.606 71.457 68.868 -0.028 0.000 1.191 135 T HN 1.380 nan 8.240 nan 0.000 0.508 136 A N 0.352 123.139 122.820 -0.055 0.000 2.515 136 A HA 0.992 5.312 4.320 -0.000 0.000 0.296 136 A C -0.713 176.815 177.584 -0.094 0.000 1.094 136 A CA -0.761 51.236 52.037 -0.065 0.000 0.718 136 A CB 1.426 20.384 19.000 -0.070 0.000 1.307 136 A HN 1.698 nan 8.150 nan 0.000 0.408 137 A N 0.414 123.186 122.820 -0.081 0.000 2.374 137 A HA 0.879 5.199 4.320 -0.000 0.000 0.317 137 A C -0.852 176.678 177.584 -0.090 0.000 1.094 137 A CA -0.424 51.559 52.037 -0.089 0.000 0.765 137 A CB 0.816 19.796 19.000 -0.033 0.000 1.268 137 A HN 2.102 nan 8.150 nan 0.000 0.438 138 L N -0.947 120.201 121.223 -0.125 0.000 2.600 138 L HA 1.082 5.422 4.340 -0.000 0.000 0.257 138 L C 0.063 176.936 176.870 0.004 0.000 1.048 138 L CA 0.103 54.901 54.840 -0.069 0.000 0.869 138 L CB 1.259 43.236 42.059 -0.137 0.000 1.482 138 L HN 1.604 nan 8.230 nan 0.000 0.408 139 G N -1.388 107.530 108.800 0.197 0.000 2.356 139 G HA2 0.505 4.465 3.960 -0.000 0.000 0.281 139 G HA3 0.505 4.465 3.960 -0.000 0.000 0.281 139 G C -1.678 173.466 174.900 0.406 0.000 1.246 139 G CA -0.005 45.379 45.100 0.473 0.000 0.889 139 G HN 0.896 nan 8.290 nan 0.000 0.486 140 c N -0.953 117.854 118.600 0.345 0.000 2.630 140 c HA 0.835 5.405 4.570 -0.000 0.000 0.346 140 c C -0.415 173.779 174.090 0.174 0.000 1.245 140 c CA -0.479 55.960 56.329 0.184 0.000 1.804 140 c CB 1.235 43.770 42.510 0.042 0.000 2.279 140 c HN 0.789 nan 8.230 nan 0.000 0.498 141 L N 1.922 123.240 121.223 0.159 0.000 2.457 141 L HA 0.495 4.835 4.340 -0.000 0.000 0.252 141 L C -0.637 176.326 176.870 0.155 0.000 1.132 141 L CA 0.144 55.092 54.840 0.180 0.000 0.938 141 L CB 0.550 42.748 42.059 0.232 0.000 1.246 141 L HN 0.528 nan 8.230 nan 0.000 0.476 142 V N 5.004 124.978 119.914 0.100 0.000 2.390 142 V HA 0.215 4.335 4.120 -0.000 0.000 0.260 142 V C 0.438 176.635 176.094 0.171 0.000 1.043 142 V CA -0.039 62.294 62.300 0.055 0.000 1.047 142 V CB -0.198 31.599 31.823 -0.042 0.000 1.066 142 V HN 0.780 nan 8.190 nan 0.000 0.481 143 K N 3.303 123.812 120.400 0.182 0.000 2.340 143 K HA 0.576 4.896 4.320 -0.000 0.000 0.244 143 K C -0.958 175.779 176.600 0.228 0.000 0.973 143 K CA -0.875 55.553 56.287 0.234 0.000 0.828 143 K CB 1.811 34.453 32.500 0.237 0.000 1.226 143 K HN 0.344 nan 8.250 nan 0.000 0.437 144 D N 1.457 121.968 120.400 0.185 0.000 4.201 144 D HA -0.198 4.442 4.640 -0.000 0.000 0.238 144 D C -1.344 175.084 176.300 0.213 0.000 1.070 144 D CA 1.655 55.732 54.000 0.129 0.000 1.208 144 D CB -0.961 39.905 40.800 0.109 0.000 0.825 144 D HN 0.649 nan 8.370 nan 0.000 0.404 145 Y N -0.364 119.984 120.300 0.080 0.000 2.656 145 Y HA 0.786 5.336 4.550 -0.000 0.000 0.334 145 Y C -1.761 174.301 175.900 0.270 0.000 1.179 145 Y CA -1.631 56.503 58.100 0.057 0.000 1.050 145 Y CB 1.474 39.809 38.460 -0.209 0.000 1.308 145 Y HN 0.120 nan 8.280 nan 0.000 0.456 146 F N 3.101 123.199 119.950 0.247 0.000 2.660 146 F HA 0.634 5.161 4.527 -0.000 0.000 0.320 146 F C -3.069 172.957 175.800 0.377 0.000 1.099 146 F CA -1.470 56.692 58.000 0.271 0.000 1.061 146 F CB 2.275 41.354 39.000 0.132 0.000 1.300 146 F HN 0.468 nan 8.300 nan 0.000 0.479 147 P HA 0.285 nan 4.420 nan 0.000 0.336 147 P C -1.026 176.229 177.300 -0.076 0.000 1.288 147 P CA -0.251 62.511 63.100 -0.562 0.000 0.766 147 P CB 1.109 32.348 31.700 -0.769 0.000 1.461 148 E N 0.046 120.041 120.200 -0.341 0.000 2.408 148 E HA 0.223 4.572 4.350 -0.000 0.000 0.259 148 E C -1.807 174.770 176.600 -0.038 0.000 1.110 148 E CA -0.736 55.547 56.400 -0.196 0.000 0.929 148 E CB -0.557 28.901 29.700 -0.403 0.000 0.971 148 E HN 0.420 nan 8.360 nan 0.000 0.438 149 P HA 0.388 nan 4.420 nan 0.000 0.295 149 P C -1.288 176.040 177.300 0.045 0.000 1.303 149 P CA -0.764 62.349 63.100 0.022 0.000 0.907 149 P CB 1.480 33.170 31.700 -0.016 0.000 1.322 150 V N -0.155 119.709 119.914 -0.084 0.000 2.638 150 V HA 0.601 4.721 4.120 -0.000 0.000 0.306 150 V C -0.446 175.568 176.094 -0.133 0.000 1.052 150 V CA -0.284 61.902 62.300 -0.191 0.000 0.885 150 V CB 1.601 33.048 31.823 -0.625 0.000 0.999 150 V HN 0.925 nan 8.190 nan 0.000 0.424 151 T N 3.960 118.455 114.554 -0.098 0.000 2.943 151 T HA 0.858 5.208 4.350 -0.000 0.000 0.284 151 T C -0.695 173.943 174.700 -0.102 0.000 1.015 151 T CA -0.581 61.472 62.100 -0.079 0.000 1.042 151 T CB 1.728 70.564 68.868 -0.054 0.000 1.055 151 T HN 0.779 nan 8.240 nan 0.000 0.500 152 V N 1.668 121.529 119.914 -0.089 0.000 3.049 152 V HA 0.827 4.947 4.120 -0.000 0.000 0.309 152 V C -0.232 175.799 176.094 -0.105 0.000 1.148 152 V CA -0.731 61.491 62.300 -0.130 0.000 0.990 152 V CB 2.134 33.886 31.823 -0.119 0.000 1.039 152 V HN 1.410 nan 8.190 nan 0.000 0.430 153 S N 0.853 116.431 115.700 -0.204 0.000 2.776 153 S HA 0.853 5.323 4.470 -0.000 0.000 0.292 153 S C -2.197 172.216 174.600 -0.312 0.000 1.187 153 S CA -0.860 57.278 58.200 -0.103 0.000 0.834 153 S CB 1.904 65.081 63.200 -0.039 0.000 1.199 153 S HN 0.585 nan 8.310 nan 0.000 0.514 154 W N 0.638 121.947 121.300 0.015 0.000 3.097 154 W HA 0.553 5.213 4.660 -0.000 0.000 0.335 154 W C -0.474 176.045 176.519 0.000 0.000 1.114 154 W CA -0.266 57.096 57.345 0.027 0.000 1.231 154 W CB 1.046 30.544 29.460 0.062 0.000 1.388 154 W HN 0.846 nan 8.180 nan 0.000 0.485 155 N N 1.441 120.254 118.700 0.189 0.000 2.708 155 N HA -0.239 4.500 4.740 -0.000 0.000 0.249 155 N C -0.103 175.434 175.510 0.046 0.000 1.097 155 N CA 1.754 54.855 53.050 0.085 0.000 0.710 155 N CB -1.721 36.800 38.487 0.057 0.000 1.032 155 N HN 0.484 nan 8.380 nan 0.000 0.551 156 S N -2.720 112.996 115.700 0.027 0.000 3.886 156 S HA -0.002 4.468 4.470 -0.000 0.000 0.398 156 S C 1.376 175.990 174.600 0.023 0.000 0.931 156 S CA 1.404 59.608 58.200 0.008 0.000 1.217 156 S CB -1.602 61.597 63.200 -0.001 0.000 0.874 156 S HN 1.645 nan 8.310 nan 0.000 0.521 157 G N 0.001 108.828 108.800 0.045 0.000 2.257 157 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.267 157 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.267 157 G C 1.120 176.053 174.900 0.056 0.000 0.984 157 G CA 1.196 46.327 45.100 0.052 0.000 0.626 157 G HN 1.820 nan 8.290 nan 0.000 0.540 158 A N -0.503 122.348 122.820 0.051 0.000 1.858 158 A HA 0.394 4.714 4.320 -0.000 0.000 0.216 158 A C 1.423 179.034 177.584 0.044 0.000 1.190 158 A CA 1.738 53.796 52.037 0.036 0.000 0.617 158 A CB -0.155 18.856 19.000 0.019 0.000 0.827 158 A HN 1.354 nan 8.150 nan 0.000 0.443 159 L N 1.098 122.367 121.223 0.077 0.000 2.281 159 L HA 0.385 4.725 4.340 -0.000 0.000 0.285 159 L C 1.042 177.969 176.870 0.096 0.000 1.074 159 L CA 1.272 56.155 54.840 0.072 0.000 0.817 159 L CB 1.070 43.175 42.059 0.077 0.000 1.168 159 L HN 0.407 nan 8.230 nan 0.000 0.434 160 T N -1.480 113.104 114.554 0.051 0.000 2.980 160 T HA 0.136 4.486 4.350 -0.000 0.000 0.252 160 T C 0.571 175.283 174.700 0.019 0.000 0.962 160 T CA 0.396 62.526 62.100 0.050 0.000 0.932 160 T CB -0.272 68.622 68.868 0.043 0.000 1.188 160 T HN 0.590 nan 8.240 nan 0.000 0.500 161 S N 1.293 116.996 115.700 0.005 0.000 2.488 161 S HA 0.510 4.980 4.470 -0.000 0.000 0.278 161 S C 1.519 176.103 174.600 -0.027 0.000 1.259 161 S CA 0.188 58.384 58.200 -0.007 0.000 1.061 161 S CB 0.143 63.340 63.200 -0.004 0.000 0.910 161 S HN 1.549 nan 8.310 nan 0.000 0.491 162 G N 1.718 110.501 108.800 -0.029 0.000 2.176 162 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.253 162 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.253 162 G C -0.014 174.849 174.900 -0.061 0.000 0.979 162 G CA -0.094 44.978 45.100 -0.047 0.000 0.641 162 G HN 1.123 nan 8.290 nan 0.000 0.530 163 V N 0.758 120.647 119.914 -0.042 0.000 2.465 163 V HA 0.626 4.746 4.120 -0.000 0.000 0.279 163 V C 0.145 176.271 176.094 0.053 0.000 1.045 163 V CA -0.146 62.140 62.300 -0.023 0.000 0.938 163 V CB 1.531 33.368 31.823 0.023 0.000 0.986 163 V HN 0.504 nan 8.190 nan 0.000 0.467 164 H N 2.098 121.116 119.070 -0.086 0.000 3.172 164 H HA 0.418 4.974 4.556 -0.000 0.000 0.322 164 H C -0.436 174.741 175.328 -0.252 0.000 1.003 164 H CA -0.223 55.698 56.048 -0.212 0.000 1.466 164 H CB 1.187 30.736 29.762 -0.354 0.000 1.673 164 H HN 0.639 nan 8.280 nan 0.000 0.512 165 T N 6.174 120.443 114.554 -0.475 0.000 2.749 165 T HA 0.191 4.541 4.350 -0.000 0.000 0.295 165 T C 0.052 174.442 174.700 -0.516 0.000 0.936 165 T CA -0.093 61.824 62.100 -0.305 0.000 1.060 165 T CB -0.234 68.566 68.868 -0.114 0.000 0.904 165 T HN 0.300 nan 8.240 nan 0.000 0.500 166 F N 3.656 123.509 119.950 -0.161 0.000 2.380 166 F HA 0.366 4.893 4.527 0.000 0.000 0.325 166 F C -1.452 174.336 175.800 -0.019 0.000 1.136 166 F CA -2.175 55.774 58.000 -0.085 0.000 1.171 166 F CB 0.191 39.223 39.000 0.053 0.000 1.230 166 F HN 0.370 nan 8.300 nan 0.000 0.554 167 P HA 0.173 nan 4.420 nan 0.000 0.270 167 P C -1.365 176.044 177.300 0.181 0.000 1.223 167 P CA -0.378 62.823 63.100 0.169 0.000 0.785 167 P CB 0.485 32.288 31.700 0.171 0.000 0.923 168 A N 1.848 124.759 122.820 0.152 0.000 2.289 168 A HA 0.436 4.756 4.320 -0.000 0.000 0.298 168 A C -0.121 177.577 177.584 0.191 0.000 1.208 168 A CA -0.488 51.661 52.037 0.187 0.000 0.845 168 A CB 0.260 19.366 19.000 0.177 0.000 1.125 168 A HN 0.431 nan 8.150 nan 0.000 0.517 169 V N 3.326 123.345 119.914 0.176 0.000 2.997 169 V HA 0.548 4.668 4.120 -0.000 0.000 0.311 169 V C -0.581 175.589 176.094 0.127 0.000 1.066 169 V CA -0.658 61.722 62.300 0.134 0.000 1.039 169 V CB 1.554 33.425 31.823 0.080 0.000 1.081 169 V HN 0.845 nan 8.190 nan 0.000 0.467 170 L N 4.960 126.215 121.223 0.052 0.000 2.298 170 L HA 0.481 4.821 4.340 -0.000 0.000 0.284 170 L C 0.231 177.043 176.870 -0.097 0.000 1.013 170 L CA 0.131 54.915 54.840 -0.093 0.000 0.824 170 L CB 1.340 43.347 42.059 -0.086 0.000 1.221 170 L HN 0.703 nan 8.230 nan 0.000 0.418 171 Q N 1.508 121.224 119.800 -0.140 0.000 2.631 171 Q HA 0.054 4.394 4.340 -0.000 0.000 0.210 171 Q C 0.868 176.816 176.000 -0.087 0.000 1.094 171 Q CA 0.293 56.042 55.803 -0.090 0.000 1.055 171 Q CB 0.518 29.204 28.738 -0.086 0.000 1.261 171 Q HN 0.726 nan 8.270 nan 0.000 0.615 172 S N -0.439 115.225 115.700 -0.060 0.000 2.593 172 S HA -0.046 4.424 4.470 -0.000 0.000 0.217 172 S C 1.334 175.898 174.600 -0.061 0.000 0.966 172 S CA 0.791 58.960 58.200 -0.052 0.000 0.914 172 S CB 0.059 63.238 63.200 -0.034 0.000 0.776 172 S HN 0.572 nan 8.310 nan 0.000 0.523 173 S N -0.618 115.036 115.700 -0.076 0.000 2.511 173 S HA 0.444 4.914 4.470 -0.000 0.000 0.214 173 S C 1.428 175.959 174.600 -0.114 0.000 0.997 173 S CA 0.592 58.743 58.200 -0.082 0.000 0.908 173 S CB 0.125 63.284 63.200 -0.068 0.000 0.803 173 S HN 1.101 nan 8.310 nan 0.000 0.504 174 G N 0.868 109.582 108.800 -0.144 0.000 2.138 174 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.193 174 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.193 174 G C -0.237 174.530 174.900 -0.221 0.000 0.998 174 G CA 0.026 45.022 45.100 -0.174 0.000 0.668 174 G HN 0.483 nan 8.290 nan 0.000 0.516 175 L N -0.412 120.659 121.223 -0.254 0.000 2.334 175 L HA 0.738 5.078 4.340 -0.000 0.000 0.270 175 L C 0.349 176.926 176.870 -0.490 0.000 1.018 175 L CA -1.520 53.158 54.840 -0.270 0.000 0.811 175 L CB 1.177 43.174 42.059 -0.103 0.000 1.271 175 L HN 0.098 nan 8.230 nan 0.000 0.443 176 Y N -0.408 119.632 120.300 -0.434 0.000 2.453 176 Y HA 0.557 5.107 4.550 -0.000 0.000 0.326 176 Y C 0.252 175.915 175.900 -0.395 0.000 1.186 176 Y CA -0.438 57.326 58.100 -0.560 0.000 1.200 176 Y CB 1.994 39.875 38.460 -0.964 0.000 1.247 176 Y HN 0.443 nan 8.280 nan 0.000 0.482 177 S N 1.516 117.286 115.700 0.116 0.000 2.537 177 S HA 0.772 5.242 4.470 -0.000 0.000 0.270 177 S C -1.577 173.183 174.600 0.266 0.000 1.142 177 S CA -0.807 57.548 58.200 0.259 0.000 0.870 177 S CB 1.897 65.188 63.200 0.151 0.000 1.112 177 S HN 0.574 nan 8.310 nan 0.000 0.466 178 L N -1.185 120.193 121.223 0.258 0.000 2.656 178 L HA 1.024 5.364 4.340 -0.000 0.000 0.252 178 L C -0.894 176.085 176.870 0.180 0.000 1.129 178 L CA -0.641 54.323 54.840 0.207 0.000 0.962 178 L CB 0.995 43.187 42.059 0.221 0.000 1.565 178 L HN 0.543 nan 8.230 nan 0.000 0.389 179 S N -0.850 114.985 115.700 0.225 0.000 2.550 179 S HA 0.731 5.201 4.470 -0.000 0.000 0.270 179 S C -1.318 173.507 174.600 0.375 0.000 1.145 179 S CA -0.556 57.799 58.200 0.259 0.000 0.852 179 S CB 1.675 64.993 63.200 0.197 0.000 1.119 179 S HN 0.827 nan 8.310 nan 0.000 0.465 180 S N 2.001 117.911 115.700 0.351 0.000 2.718 180 S HA 0.580 5.050 4.470 -0.000 0.000 0.294 180 S C -0.808 174.073 174.600 0.468 0.000 1.157 180 S CA -0.437 58.000 58.200 0.395 0.000 1.121 180 S CB 0.079 63.507 63.200 0.379 0.000 1.015 180 S HN 0.481 nan 8.310 nan 0.000 0.479 181 V N 4.514 124.647 119.914 0.365 0.000 2.539 181 V HA 0.669 4.789 4.120 -0.000 0.000 0.292 181 V C 0.021 176.123 176.094 0.013 0.000 1.045 181 V CA -0.649 61.788 62.300 0.227 0.000 0.945 181 V CB 1.616 33.628 31.823 0.315 0.000 0.993 181 V HN 0.630 nan 8.190 nan 0.000 0.464 182 V N 4.568 124.367 119.914 -0.192 0.000 2.498 182 V HA 0.449 4.569 4.120 -0.000 0.000 0.283 182 V C 0.128 176.064 176.094 -0.264 0.000 1.015 182 V CA -0.114 61.982 62.300 -0.339 0.000 0.867 182 V CB 1.933 33.282 31.823 -0.790 0.000 1.025 182 V HN 1.093 nan 8.190 nan 0.000 0.441 183 T N 4.495 118.960 114.554 -0.148 0.000 2.851 183 T HA 0.687 5.037 4.350 -0.000 0.000 0.298 183 T C -0.147 174.486 174.700 -0.112 0.000 0.977 183 T CA 0.085 62.114 62.100 -0.118 0.000 1.126 183 T CB 1.189 70.018 68.868 -0.065 0.000 0.916 183 T HN 1.590 nan 8.240 nan 0.000 0.529 184 V N -0.530 119.311 119.914 -0.120 0.000 3.114 184 V HA 0.750 4.870 4.120 -0.000 0.000 0.308 184 V C -2.982 173.082 176.094 -0.050 0.000 1.168 184 V CA -3.072 59.187 62.300 -0.068 0.000 1.015 184 V CB 1.789 33.577 31.823 -0.059 0.000 1.050 184 V HN 0.727 nan 8.190 nan 0.000 0.433 185 P HA 0.091 nan 4.420 nan 0.000 0.261 185 P C 0.801 178.096 177.300 -0.009 0.000 1.203 185 P CA 0.532 63.628 63.100 -0.006 0.000 0.767 185 P CB 0.993 32.700 31.700 0.011 0.000 0.785 186 S N 1.208 116.896 115.700 -0.020 0.000 2.727 186 S HA -0.061 4.409 4.470 -0.000 0.000 0.226 186 S C 1.309 175.907 174.600 -0.004 0.000 0.963 186 S CA 0.631 58.818 58.200 -0.022 0.000 0.950 186 S CB -0.868 62.317 63.200 -0.026 0.000 0.779 186 S HN 0.518 nan 8.310 nan 0.000 0.532 187 S N 0.872 116.576 115.700 0.006 0.000 2.502 187 S HA 0.094 4.564 4.470 -0.000 0.000 0.215 187 S C 1.485 176.099 174.600 0.025 0.000 1.009 187 S CA 0.209 58.417 58.200 0.012 0.000 0.908 187 S CB -0.381 62.825 63.200 0.010 0.000 0.801 187 S HN 0.609 nan 8.310 nan 0.000 0.505 188 S N 0.899 116.621 115.700 0.038 0.000 2.577 188 S HA 0.410 4.880 4.470 -0.000 0.000 0.219 188 S C 0.137 174.791 174.600 0.091 0.000 0.962 188 S CA -0.580 57.656 58.200 0.059 0.000 0.921 188 S CB -0.544 62.697 63.200 0.068 0.000 0.789 188 S HN 0.247 nan 8.310 nan 0.000 0.497 189 L N 2.008 123.275 121.223 0.073 0.000 2.452 189 L HA 0.588 4.928 4.340 -0.000 0.000 0.267 189 L C 1.567 178.480 176.870 0.071 0.000 1.188 189 L CA 1.599 56.491 54.840 0.086 0.000 0.821 189 L CB -0.066 42.012 42.059 0.032 0.000 1.102 189 L HN 0.437 nan 8.230 nan 0.000 0.470 190 G N 0.613 109.464 108.800 0.084 0.000 2.179 190 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.260 190 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.260 190 G C 0.651 175.583 174.900 0.055 0.000 0.977 190 G CA 0.787 45.923 45.100 0.061 0.000 0.641 190 G HN 0.885 nan 8.290 nan 0.000 0.533 191 T N -3.513 111.079 114.554 0.063 0.000 3.087 191 T HA 0.537 4.887 4.350 -0.000 0.000 0.283 191 T C 0.332 175.053 174.700 0.036 0.000 0.956 191 T CA 0.647 62.773 62.100 0.043 0.000 0.894 191 T CB 0.655 69.543 68.868 0.034 0.000 1.160 191 T HN 0.520 nan 8.240 nan 0.000 0.532 192 Q N 1.658 121.494 119.800 0.061 0.000 2.379 192 Q HA 0.549 4.889 4.340 -0.000 0.000 0.278 192 Q C -1.270 174.746 176.000 0.027 0.000 1.068 192 Q CA -0.908 54.893 55.803 -0.003 0.000 0.816 192 Q CB 2.436 31.137 28.738 -0.060 0.000 1.387 192 Q HN 0.416 nan 8.270 nan 0.000 0.413 193 T N -1.404 113.105 114.554 -0.074 0.000 2.824 193 T HA 0.601 4.951 4.350 -0.000 0.000 0.280 193 T C -0.912 173.734 174.700 -0.090 0.000 0.995 193 T CA -0.445 61.668 62.100 0.022 0.000 1.009 193 T CB 0.447 69.334 68.868 0.032 0.000 0.955 193 T HN 0.402 nan 8.240 nan 0.000 0.452 194 Y N 2.460 122.845 120.300 0.143 0.000 2.345 194 Y HA 0.547 5.097 4.550 -0.000 0.000 0.331 194 Y C 0.096 176.209 175.900 0.355 0.000 0.959 194 Y CA -1.183 57.078 58.100 0.268 0.000 1.204 194 Y CB 1.065 39.655 38.460 0.216 0.000 1.135 194 Y HN 0.554 nan 8.280 nan 0.000 0.477 195 I N 3.239 124.052 120.570 0.405 0.000 2.378 195 I HA 0.246 4.416 4.170 -0.000 0.000 0.291 195 I C -0.499 175.532 176.117 -0.144 0.000 0.992 195 I CA -0.774 60.614 61.300 0.147 0.000 1.154 195 I CB 1.433 39.464 38.000 0.051 0.000 1.315 195 I HN 0.585 nan 8.210 nan 0.000 0.448 196 c N 6.542 124.876 118.600 -0.444 0.000 2.200 196 c HA 0.342 4.912 4.570 -0.000 0.000 0.328 196 c C 0.212 174.001 174.090 -0.503 0.000 1.148 196 c CA -0.659 55.110 56.329 -0.933 0.000 1.624 196 c CB -1.572 40.426 42.510 -0.853 0.000 2.167 196 c HN 0.763 nan 8.230 nan 0.000 0.484 197 N N 4.329 122.753 118.700 -0.460 0.000 2.437 197 N HA 0.413 5.153 4.740 -0.000 0.000 0.243 197 N C -0.587 174.777 175.510 -0.243 0.000 1.041 197 N CA -0.393 52.499 53.050 -0.263 0.000 0.940 197 N CB 1.223 39.604 38.487 -0.177 0.000 1.133 197 N HN 0.498 nan 8.380 nan 0.000 0.506 198 V N 2.237 122.032 119.914 -0.197 0.000 2.713 198 V HA 0.410 4.530 4.120 -0.000 0.000 0.307 198 V C 0.066 176.090 176.094 -0.116 0.000 1.052 198 V CA -0.683 61.517 62.300 -0.167 0.000 0.967 198 V CB 1.658 33.379 31.823 -0.170 0.000 1.019 198 V HN 0.686 nan 8.190 nan 0.000 0.459 199 N N 1.614 120.255 118.700 -0.098 0.000 2.621 199 N HA 0.150 4.890 4.740 -0.000 0.000 0.271 199 N C -1.073 174.428 175.510 -0.015 0.000 1.181 199 N CA -0.419 52.597 53.050 -0.057 0.000 0.805 199 N CB 0.839 39.292 38.487 -0.057 0.000 1.351 199 N HN 0.905 nan 8.380 nan 0.000 0.539 200 H N 2.714 121.709 119.070 -0.126 0.000 2.761 200 H HA 0.144 4.700 4.556 -0.000 0.000 0.284 200 H C 0.767 176.058 175.328 -0.063 0.000 1.105 200 H CA -0.031 55.946 56.048 -0.118 0.000 1.352 200 H CB 1.240 30.929 29.762 -0.122 0.000 1.423 200 H HN 0.472 nan 8.280 nan 0.000 0.464 201 K N 4.645 124.941 120.400 -0.174 0.000 2.076 201 K HA 0.035 4.355 4.320 -0.000 0.000 0.204 201 K C -1.082 175.348 176.600 -0.282 0.000 1.051 201 K CA 0.218 56.395 56.287 -0.184 0.000 0.949 201 K CB -0.319 32.123 32.500 -0.096 0.000 0.726 201 K HN 0.470 nan 8.250 nan 0.000 0.443 202 P HA -0.057 nan 4.420 nan 0.000 0.234 202 P C 0.220 177.316 177.300 -0.339 0.000 1.162 202 P CA 1.012 63.921 63.100 -0.319 0.000 0.759 202 P CB 0.253 31.814 31.700 -0.232 0.000 0.813 203 S N -1.860 113.566 115.700 -0.457 0.000 2.817 203 S HA 0.119 4.589 4.470 -0.000 0.000 0.262 203 S C 0.390 174.919 174.600 -0.118 0.000 1.051 203 S CA -0.153 57.922 58.200 -0.207 0.000 1.185 203 S CB -0.926 62.222 63.200 -0.086 0.000 1.152 203 S HN 0.000 nan 8.310 nan 0.000 0.653 204 N N 1.248 119.861 118.700 -0.144 0.000 2.725 204 N HA -0.125 4.615 4.740 -0.000 0.000 0.249 204 N C -0.797 174.685 175.510 -0.046 0.000 1.103 204 N CA 1.196 54.198 53.050 -0.079 0.000 0.707 204 N CB -1.546 36.908 38.487 -0.056 0.000 1.043 204 N HN 0.298 nan 8.380 nan 0.000 0.553 205 T N 0.668 115.203 114.554 -0.031 0.000 2.875 205 T HA 0.459 4.809 4.350 -0.000 0.000 0.284 205 T C 0.269 174.961 174.700 -0.014 0.000 0.995 205 T CA -0.280 61.819 62.100 -0.000 0.000 1.060 205 T CB 1.587 70.485 68.868 0.049 0.000 0.967 205 T HN 0.046 nan 8.240 nan 0.000 0.476 206 K N 2.367 122.750 120.400 -0.029 0.000 2.705 206 K HA 0.466 4.786 4.320 -0.000 0.000 0.238 206 K C -1.219 175.348 176.600 -0.056 0.000 0.996 206 K CA -0.522 55.737 56.287 -0.046 0.000 1.007 206 K CB 1.650 34.123 32.500 -0.044 0.000 1.206 206 K HN 0.304 nan 8.250 nan 0.000 0.488 207 V N 1.491 121.360 119.914 -0.075 0.000 2.617 207 V HA 0.340 4.460 4.120 -0.000 0.000 0.298 207 V C -0.259 175.775 176.094 -0.100 0.000 1.048 207 V CA -0.617 61.632 62.300 -0.085 0.000 0.964 207 V CB 1.615 33.377 31.823 -0.102 0.000 1.004 207 V HN 0.593 nan 8.190 nan 0.000 0.466 208 D N 2.839 123.187 120.400 -0.087 0.000 2.505 208 D HA 0.403 5.043 4.640 -0.000 0.000 0.250 208 D C -0.536 175.719 176.300 -0.075 0.000 1.164 208 D CA -0.483 53.463 54.000 -0.090 0.000 0.870 208 D CB 1.662 42.424 40.800 -0.064 0.000 1.160 208 D HN 0.252 nan 8.370 nan 0.000 0.549 209 K N 1.892 122.235 120.400 -0.095 0.000 2.358 209 K HA 0.358 4.678 4.320 -0.000 0.000 0.260 209 K C -0.119 176.479 176.600 -0.004 0.000 0.956 209 K CA -0.608 55.649 56.287 -0.050 0.000 0.834 209 K CB 2.509 34.974 32.500 -0.058 0.000 1.102 209 K HN 0.314 nan 8.250 nan 0.000 0.431 210 R N 2.147 122.673 120.500 0.044 0.000 2.349 210 R HA 0.368 4.708 4.340 -0.000 0.000 0.299 210 R C -0.732 175.649 176.300 0.135 0.000 1.027 210 R CA -0.485 55.678 56.100 0.106 0.000 0.958 210 R CB 0.882 31.236 30.300 0.091 0.000 1.047 210 R HN 0.201 nan 8.270 nan 0.000 0.468 211 V N 4.766 124.804 119.914 0.207 0.000 2.417 211 V HA 0.315 4.435 4.120 -0.000 0.000 0.291 211 V C -0.463 175.720 176.094 0.148 0.000 1.024 211 V CA -0.553 61.855 62.300 0.180 0.000 0.861 211 V CB 1.398 33.358 31.823 0.229 0.000 0.985 211 V HN 0.921 nan 8.190 nan 0.000 0.436 212 E N 4.819 125.080 120.200 0.102 0.000 2.367 212 E HA 0.699 5.049 4.350 -0.000 0.000 0.273 212 E C -3.030 173.600 176.600 0.051 0.000 0.903 212 E CA -2.315 54.132 56.400 0.079 0.000 0.764 212 E CB 1.936 31.683 29.700 0.078 0.000 1.252 212 E HN 0.363 nan 8.360 nan 0.000 0.446 213 P HA 0.034 nan 4.420 nan 0.000 0.270 213 P C -0.916 176.399 177.300 0.025 0.000 1.221 213 P CA -0.054 63.059 63.100 0.020 0.000 0.788 213 P CB 0.455 32.165 31.700 0.016 0.000 0.904 214 K N 0.000 120.411 120.400 0.018 0.000 2.780 214 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 214 K CA 0.000 56.298 56.287 0.019 0.000 0.838 214 K CB 0.000 32.511 32.500 0.019 0.000 1.064 214 K HN 0.000 nan 8.250 nan 0.000 0.543