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_B 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 0.533 120.134 119.600 0.002 0.000 2.300 1 M HA 0.854 5.334 4.480 0.000 0.000 0.348 1 M C -0.124 176.178 176.300 0.002 0.000 1.151 1 M CA -0.815 54.486 55.300 0.002 0.000 1.046 1 M CB 2.212 34.813 32.600 0.002 0.000 1.647 1 M HN 0.748 nan 8.290 nan 0.000 0.451 2 A N 5.322 128.143 122.820 0.002 0.000 2.354 2 A HA 0.687 5.007 4.320 0.000 0.000 0.281 2 A C -0.590 176.996 177.584 0.003 0.000 1.174 2 A CA -0.569 51.470 52.037 0.002 0.000 0.828 2 A CB 0.067 19.068 19.000 0.002 0.000 1.099 2 A HN 0.949 nan 8.150 nan 0.000 0.516 3 L N 1.992 123.216 121.223 0.003 0.000 2.342 3 L HA 0.613 4.953 4.340 0.000 0.000 0.271 3 L C 0.062 176.934 176.870 0.003 0.000 1.008 3 L CA -0.463 54.378 54.840 0.003 0.000 0.818 3 L CB 1.940 44.000 42.059 0.003 0.000 1.296 3 L HN 0.853 nan 8.230 nan 0.000 0.427 4 Q N 2.130 121.932 119.800 0.003 0.000 2.305 4 Q HA 0.400 4.740 4.340 0.000 0.000 0.271 4 Q C -1.487 174.515 176.000 0.004 0.000 1.046 4 Q CA -0.939 54.866 55.803 0.004 0.000 0.798 4 Q CB 2.667 31.408 28.738 0.004 0.000 1.286 4 Q HN 0.513 nan 8.270 nan 0.000 0.435 5 L N 3.043 124.268 121.223 0.004 0.000 2.418 5 L HA 0.280 4.620 4.340 0.000 0.000 0.274 5 L C -0.656 176.217 176.870 0.005 0.000 1.135 5 L CA 0.681 55.523 54.840 0.004 0.000 0.870 5 L CB 0.991 43.052 42.059 0.003 0.000 1.154 5 L HN 0.611 nan 8.230 nan 0.000 0.462 6 S N 5.858 121.561 115.700 0.005 0.000 2.558 6 S HA 0.299 4.769 4.470 0.000 0.000 0.288 6 S C 0.094 174.698 174.600 0.007 0.000 1.318 6 S CA -0.159 58.045 58.200 0.007 0.000 1.056 6 S CB 0.005 63.209 63.200 0.007 0.000 0.853 6 S HN 0.707 nan 8.310 nan 0.000 0.505 7 R N 1.777 122.282 120.500 0.008 0.000 3.039 7 R HA 0.223 4.563 4.340 0.000 0.000 0.264 7 R C -1.102 175.205 176.300 0.011 0.000 1.708 7 R CA -0.469 55.636 56.100 0.009 0.000 1.134 7 R CB 0.429 30.733 30.300 0.007 0.000 1.386 7 R HN 0.614 nan 8.270 nan 0.000 0.477 8 E N 3.755 123.963 120.200 0.013 0.000 2.406 8 E HA -0.016 4.334 4.350 0.000 0.000 0.258 8 E C -0.631 175.980 176.600 0.018 0.000 1.043 8 E CA 0.585 56.995 56.400 0.016 0.000 0.929 8 E CB 0.777 30.488 29.700 0.019 0.000 0.969 8 E HN 0.589 nan 8.360 nan 0.000 0.462 9 Q N 2.163 121.975 119.800 0.019 0.000 2.738 9 Q HA 0.592 4.932 4.340 0.000 0.000 0.197 9 Q C 0.319 176.334 176.000 0.025 0.000 1.012 9 Q CA -0.470 55.345 55.803 0.020 0.000 0.968 9 Q CB 1.080 29.828 28.738 0.017 0.000 1.590 9 Q HN 0.791 nan 8.270 nan 0.000 0.490 10 G N 0.306 109.122 108.800 0.027 0.000 2.860 10 G HA2 -0.173 3.787 3.960 0.000 0.000 0.553 10 G HA3 -0.173 3.787 3.960 0.000 0.000 0.553 10 G C -0.800 174.124 174.900 0.041 0.000 1.439 10 G CA -0.642 44.476 45.100 0.031 0.000 0.879 10 G HN 0.344 nan 8.290 nan 0.000 0.545 11 I N 1.217 121.815 120.570 0.047 0.000 2.433 11 I HA 0.557 4.727 4.170 0.000 0.000 0.292 11 I C 1.060 177.218 176.117 0.068 0.000 1.001 11 I CA -0.077 61.261 61.300 0.063 0.000 1.119 11 I CB 0.936 38.979 38.000 0.072 0.000 1.289 11 I HN 0.999 nan 8.210 nan 0.000 0.438 12 T N 1.029 115.634 114.554 0.085 0.000 2.948 12 T HA 0.634 4.984 4.350 0.000 0.000 0.285 12 T C 1.143 175.928 174.700 0.142 0.000 1.019 12 T CA -0.186 61.973 62.100 0.099 0.000 1.013 12 T CB 2.037 70.963 68.868 0.096 0.000 1.117 12 T HN 0.598 nan 8.240 nan 0.000 0.533 13 A N 0.750 123.676 122.820 0.178 0.000 1.933 13 A HA -0.049 4.271 4.320 0.000 0.000 0.218 13 A C 2.480 180.287 177.584 0.371 0.000 1.175 13 A CA 0.830 53.013 52.037 0.243 0.000 0.628 13 A CB -0.661 18.454 19.000 0.192 0.000 0.814 13 A HN 0.711 nan 8.150 nan 0.000 0.444 14 R N -0.575 120.118 120.500 0.321 0.000 2.081 14 R HA -0.110 4.230 4.340 0.000 0.000 0.235 14 R C 2.397 178.790 176.300 0.156 0.000 1.131 14 R CA 1.400 57.616 56.100 0.192 0.000 0.960 14 R CB -1.515 28.808 30.300 0.039 0.000 0.856 14 R HN 0.530 nan 8.270 nan 0.000 0.436 15 G N -0.046 108.837 108.800 0.138 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 1.592 176.581 174.900 0.149 0.000 1.158 15 G CA 1.061 46.232 45.100 0.119 0.000 0.771 15 G HN 0.397 nan 8.290 nan 0.000 0.545 16 S N 0.708 116.524 115.700 0.194 0.000 2.368 16 S HA 0.029 4.499 4.470 0.000 0.000 0.225 16 S C 2.744 177.470 174.600 0.210 0.000 1.030 16 S CA 1.629 59.978 58.200 0.248 0.000 0.999 16 S CB -0.477 62.940 63.200 0.360 0.000 0.844 16 S HN 0.555 nan 8.310 nan 0.000 0.459 17 A N 0.937 123.883 122.820 0.209 0.000 1.902 17 A HA -0.138 4.182 4.320 0.000 0.000 0.217 17 A C 2.068 179.718 177.584 0.111 0.000 1.181 17 A CA 1.891 53.998 52.037 0.116 0.000 0.623 17 A CB -0.874 18.246 19.000 0.200 0.000 0.818 17 A HN 0.759 nan 8.150 nan 0.000 0.443 18 E N -0.281 119.992 120.200 0.121 0.000 2.047 18 E HA -0.157 4.193 4.350 0.000 0.000 0.191 18 E C 1.886 178.568 176.600 0.138 0.000 0.987 18 E CA 1.205 57.671 56.400 0.109 0.000 0.799 18 E CB -0.222 29.531 29.700 0.088 0.000 0.752 18 E HN 0.656 nan 8.360 nan 0.000 0.449 19 I N 0.407 121.066 120.570 0.149 0.000 2.163 19 I HA -0.287 3.883 4.170 0.000 0.000 0.243 19 I C 2.387 178.630 176.117 0.210 0.000 1.085 19 I CA 0.879 62.283 61.300 0.174 0.000 1.347 19 I CB -0.201 37.897 38.000 0.163 0.000 1.044 19 I HN 0.075 nan 8.210 nan 0.000 0.408 20 V N 0.946 120.974 119.914 0.190 0.000 2.295 20 V HA -0.302 3.818 4.120 0.000 0.000 0.246 20 V C 2.707 178.941 176.094 0.234 0.000 1.049 20 V CA 2.015 64.425 62.300 0.184 0.000 1.024 20 V CB -1.118 30.732 31.823 0.046 0.000 0.648 20 V HN 0.509 nan 8.190 nan 0.000 0.447 21 A N -0.390 122.579 122.820 0.249 0.000 1.908 21 A HA -0.301 4.019 4.320 0.000 0.000 0.218 21 A C 2.297 180.031 177.584 0.250 0.000 1.181 21 A CA 2.152 54.364 52.037 0.292 0.000 0.627 21 A CB -0.548 18.558 19.000 0.176 0.000 0.818 21 A HN 0.652 nan 8.150 nan 0.000 0.445 22 E N -1.107 119.230 120.200 0.227 0.000 2.051 22 E HA -0.219 4.131 4.350 0.000 0.000 0.192 22 E C 1.809 178.634 176.600 0.375 0.000 0.991 22 E CA 1.405 57.964 56.400 0.265 0.000 0.799 22 E CB -0.312 29.562 29.700 0.291 0.000 0.748 22 E HN 0.646 nan 8.360 nan 0.000 0.449 23 F N 0.337 120.397 119.950 0.183 0.000 2.091 23 F HA -0.239 4.287 4.527 -0.000 0.000 0.299 23 F C 1.779 177.590 175.800 0.018 0.000 1.103 23 F CA 1.737 59.766 58.000 0.049 0.000 1.228 23 F CB -0.434 38.420 39.000 -0.244 0.000 0.984 23 F HN 0.022 nan 8.300 nan 0.000 0.477 24 F N -0.183 119.690 119.950 -0.128 0.000 2.171 24 F HA -0.216 4.311 4.527 0.000 0.000 0.300 24 F C 2.958 178.586 175.800 -0.287 0.000 1.090 24 F CA 1.225 59.013 58.000 -0.353 0.000 1.293 24 F CB -0.884 38.059 39.000 -0.094 0.000 1.013 24 F HN 0.106 nan 8.300 nan 0.000 0.486 25 S N 0.063 115.766 115.700 0.006 0.000 2.356 25 S HA -0.206 4.264 4.470 0.000 0.000 0.223 25 S C 1.923 176.371 174.600 -0.254 0.000 1.032 25 S CA 1.491 59.602 58.200 -0.147 0.000 1.005 25 S CB -0.525 62.539 63.200 -0.227 0.000 0.867 25 S HN 0.253 nan 8.310 nan 0.000 0.449 26 F N 1.616 121.499 119.950 -0.112 0.000 2.206 26 F HA 0.170 4.697 4.527 0.000 0.000 0.298 26 F C 2.636 178.315 175.800 -0.202 0.000 1.090 26 F CA 0.897 58.833 58.000 -0.107 0.000 1.323 26 F CB -1.068 37.940 39.000 0.013 0.000 1.028 26 F HN 0.346 nan 8.300 nan 0.000 0.492 27 G N 0.245 108.900 108.800 -0.242 0.000 2.418 27 G HA2 -0.203 3.757 3.960 0.000 0.000 0.217 27 G HA3 -0.203 3.757 3.960 0.000 0.000 0.217 27 G C 1.778 176.538 174.900 -0.234 0.000 1.158 27 G CA 0.945 45.822 45.100 -0.371 0.000 0.771 27 G HN 0.330 nan 8.290 nan 0.000 0.545 28 I N 0.804 121.250 120.570 -0.207 0.000 2.226 28 I HA -0.189 3.981 4.170 0.000 0.000 0.245 28 I C 2.637 178.653 176.117 -0.168 0.000 1.100 28 I CA 0.789 61.990 61.300 -0.165 0.000 1.374 28 I CB -0.235 37.696 38.000 -0.115 0.000 1.057 28 I HN 0.106 nan 8.210 nan 0.000 0.413 29 N N 0.211 118.838 118.700 -0.123 0.000 2.104 29 N HA -0.207 4.533 4.740 0.000 0.000 0.190 29 N C 2.066 177.541 175.510 -0.058 0.000 1.024 29 N CA 1.862 54.898 53.050 -0.024 0.000 0.853 29 N CB -0.207 38.276 38.487 -0.007 0.000 1.008 29 N HN 0.277 nan 8.380 nan 0.000 0.424 30 S N 1.008 116.651 115.700 -0.095 0.000 2.356 30 S HA -0.044 4.426 4.470 0.000 0.000 0.223 30 S C 2.129 176.627 174.600 -0.170 0.000 1.032 30 S CA 0.722 58.854 58.200 -0.113 0.000 1.005 30 S CB -0.216 62.938 63.200 -0.078 0.000 0.867 30 S HN 0.228 nan 8.310 nan 0.000 0.449 31 I N 1.480 121.886 120.570 -0.274 0.000 2.163 31 I HA -0.201 3.969 4.170 0.000 0.000 0.243 31 I C 2.311 178.283 176.117 -0.240 0.000 1.085 31 I CA 1.264 62.310 61.300 -0.423 0.000 1.347 31 I CB -0.486 37.127 38.000 -0.644 0.000 1.044 31 I HN 0.320 nan 8.210 nan 0.000 0.408 32 L N -0.467 120.660 121.223 -0.160 0.000 2.042 32 L HA -0.270 4.070 4.340 0.000 0.000 0.210 32 L C 2.719 179.602 176.870 0.021 0.000 1.076 32 L CA 1.724 56.557 54.840 -0.012 0.000 0.749 32 L CB -0.883 41.207 42.059 0.051 0.000 0.893 32 L HN 0.301 nan 8.230 nan 0.000 0.432 33 Y N 0.592 120.654 120.300 -0.397 0.000 2.133 33 Y HA -0.235 4.315 4.550 0.000 0.000 0.287 33 Y C 2.850 178.559 175.900 -0.319 0.000 1.134 33 Y CA 1.399 59.053 58.100 -0.744 0.000 1.133 33 Y CB -0.054 37.669 38.460 -1.229 0.000 0.987 33 Y HN 0.090 nan 8.280 nan 0.000 0.502 34 Q N 0.300 119.901 119.800 -0.332 0.000 2.170 34 Q HA -0.128 4.212 4.340 0.000 0.000 0.203 34 Q C 1.494 177.372 176.000 -0.203 0.000 0.976 34 Q CA 1.194 56.828 55.803 -0.282 0.000 0.858 34 Q CB -0.149 28.526 28.738 -0.105 0.000 0.907 34 Q HN 0.449 nan 8.270 nan 0.000 0.433 35 R N -0.619 119.802 120.500 -0.132 0.000 2.388 35 R HA 0.191 4.531 4.340 0.000 0.000 0.247 35 R C 0.869 177.151 176.300 -0.030 0.000 0.931 35 R CA 0.337 56.421 56.100 -0.028 0.000 1.082 35 R CB -0.335 30.005 30.300 0.067 0.000 1.135 35 R HN 0.300 nan 8.270 nan 0.000 0.525 36 G N 1.919 110.659 108.800 -0.100 0.000 2.258 36 G HA2 -0.256 3.704 3.960 0.000 0.000 0.274 36 G HA3 -0.256 3.704 3.960 0.000 0.000 0.274 36 G C 0.884 175.817 174.900 0.055 0.000 1.021 36 G CA 0.355 45.429 45.100 -0.043 0.000 0.798 36 G HN 0.254 nan 8.290 nan 0.000 0.507 37 I N -1.532 119.111 120.570 0.122 0.000 2.286 37 I HA 0.034 4.204 4.170 0.000 0.000 0.248 37 I C 1.159 177.338 176.117 0.102 0.000 1.115 37 I CA 0.983 62.378 61.300 0.157 0.000 1.392 37 I CB -0.892 37.261 38.000 0.255 0.000 1.065 37 I HN 0.280 nan 8.210 nan 0.000 0.418 38 Y N 0.146 120.556 120.300 0.183 0.000 2.485 38 Y HA 0.454 5.004 4.550 -0.000 0.000 0.345 38 Y C -2.112 173.941 175.900 0.254 0.000 0.998 38 Y CA -2.991 55.211 58.100 0.170 0.000 1.059 38 Y CB 0.848 39.346 38.460 0.063 0.000 1.234 38 Y HN -0.142 nan 8.280 nan 0.000 0.461 39 P HA 0.014 nan 4.420 nan 0.000 0.269 39 P C 0.594 178.123 177.300 0.381 0.000 1.209 39 P CA 0.210 63.446 63.100 0.227 0.000 0.776 39 P CB 0.869 32.648 31.700 0.132 0.000 0.876 40 S N 2.069 117.964 115.700 0.325 0.000 2.387 40 S HA -0.243 4.227 4.470 0.000 0.000 0.230 40 S C 1.428 176.271 174.600 0.406 0.000 1.035 40 S CA 1.377 59.854 58.200 0.462 0.000 1.014 40 S CB -0.945 62.446 63.200 0.318 0.000 0.836 40 S HN 0.655 nan 8.310 nan 0.000 0.466 41 E N 1.961 122.305 120.200 0.239 0.000 2.472 41 E HA -0.114 4.236 4.350 0.000 0.000 0.200 41 E C 1.426 178.096 176.600 0.116 0.000 1.046 41 E CA 1.313 57.806 56.400 0.154 0.000 0.871 41 E CB -0.955 28.802 29.700 0.095 0.000 0.806 41 E HN 0.815 nan 8.360 nan 0.000 0.533 42 T N -2.232 112.396 114.554 0.123 0.000 3.122 42 T HA 0.246 4.596 4.350 0.000 0.000 0.250 42 T C 0.121 174.664 174.700 -0.261 0.000 1.067 42 T CA -0.521 61.535 62.100 -0.073 0.000 0.966 42 T CB -0.498 68.299 68.868 -0.118 0.000 1.002 42 T HN -0.014 nan 8.240 nan 0.000 0.542 43 F N 0.764 120.727 119.950 0.022 0.000 2.523 43 F HA 0.712 5.239 4.527 -0.000 0.000 0.329 43 F C 0.526 176.290 175.800 -0.060 0.000 1.061 43 F CA -0.926 57.051 58.000 -0.039 0.000 0.967 43 F CB 2.265 41.230 39.000 -0.059 0.000 1.218 43 F HN -0.089 nan 8.300 nan 0.000 0.480 44 T N 0.776 115.397 114.554 0.111 0.000 2.896 44 T HA 0.537 4.887 4.350 0.000 0.000 0.297 44 T C -0.855 173.850 174.700 0.009 0.000 1.108 44 T CA -0.776 61.344 62.100 0.033 0.000 1.004 44 T CB 1.059 69.930 68.868 0.004 0.000 1.159 44 T HN 0.547 nan 8.240 nan 0.000 0.499 45 R N 1.368 121.859 120.500 -0.014 0.000 2.357 45 R HA 0.649 4.989 4.340 0.000 0.000 0.296 45 R C -0.410 175.884 176.300 -0.010 0.000 1.052 45 R CA -0.582 55.501 56.100 -0.028 0.000 0.988 45 R CB 1.202 31.479 30.300 -0.039 0.000 1.025 45 R HN 0.511 nan 8.270 nan 0.000 0.469 46 V N -0.686 119.228 119.914 -0.001 0.000 3.078 46 V HA 0.448 4.568 4.120 0.000 0.000 0.311 46 V C -1.138 174.938 176.094 -0.030 0.000 1.138 46 V CA -1.241 61.064 62.300 0.008 0.000 1.007 46 V CB 2.443 34.308 31.823 0.070 0.000 1.045 46 V HN 0.484 nan 8.190 nan 0.000 0.432 47 Q N 2.151 121.916 119.800 -0.058 0.000 2.303 47 Q HA 0.717 5.057 4.340 0.000 0.000 0.257 47 Q C -0.758 175.113 176.000 -0.215 0.000 0.941 47 Q CA -0.198 55.539 55.803 -0.110 0.000 0.931 47 Q CB 1.596 30.284 28.738 -0.084 0.000 1.215 47 Q HN 0.828 nan 8.270 nan 0.000 0.437 48 K N 1.705 121.908 120.400 -0.328 0.000 2.557 48 K HA 0.276 4.596 4.320 0.000 0.000 0.257 48 K C -1.386 174.904 176.600 -0.516 0.000 0.933 48 K CA -0.474 55.416 56.287 -0.662 0.000 0.820 48 K CB 0.556 32.289 32.500 -1.278 0.000 1.330 48 K HN 0.413 nan 8.250 nan 0.000 0.432 49 Y N 1.755 121.899 120.300 -0.261 0.000 4.079 49 Y HA -0.232 4.318 4.550 0.000 0.000 0.223 49 Y C 1.105 176.923 175.900 -0.136 0.000 1.155 49 Y CA 1.620 59.603 58.100 -0.194 0.000 1.805 49 Y CB -2.066 36.263 38.460 -0.218 0.000 1.571 49 Y HN 1.133 nan 8.280 nan 0.000 0.654 50 G N -1.217 107.561 108.800 -0.037 0.000 2.148 50 G HA2 -0.275 3.685 3.960 0.000 0.000 0.254 50 G HA3 -0.275 3.685 3.960 0.000 0.000 0.254 50 G C -0.052 174.832 174.900 -0.028 0.000 0.981 50 G CA 0.296 45.379 45.100 -0.029 0.000 0.670 50 G HN 0.552 nan 8.290 nan 0.000 0.528 51 L N -0.617 120.582 121.223 -0.041 0.000 2.279 51 L HA 0.715 5.055 4.340 0.000 0.000 0.262 51 L C 0.217 177.049 176.870 -0.062 0.000 1.019 51 L CA -1.098 53.721 54.840 -0.035 0.000 0.823 51 L CB 2.065 44.119 42.059 -0.009 0.000 1.358 51 L HN 0.002 nan 8.230 nan 0.000 0.432 52 T N 2.822 117.347 114.554 -0.048 0.000 2.738 52 T HA 0.572 4.922 4.350 0.000 0.000 0.298 52 T C -0.246 174.419 174.700 -0.059 0.000 0.962 52 T CA -0.249 61.818 62.100 -0.055 0.000 0.972 52 T CB 0.113 68.953 68.868 -0.047 0.000 0.928 52 T HN 0.211 nan 8.240 nan 0.000 0.474 53 L N 3.539 124.729 121.223 -0.054 0.000 2.330 53 L HA 0.618 4.958 4.340 0.000 0.000 0.271 53 L C -0.399 176.448 176.870 -0.039 0.000 1.013 53 L CA -1.205 53.615 54.840 -0.034 0.000 0.816 53 L CB 1.694 43.771 42.059 0.029 0.000 1.287 53 L HN 0.367 nan 8.230 nan 0.000 0.435 54 L N 2.946 124.099 121.223 -0.117 0.000 2.289 54 L HA 0.602 4.942 4.340 0.000 0.000 0.285 54 L C -0.400 176.487 176.870 0.029 0.000 1.049 54 L CA -0.710 54.034 54.840 -0.159 0.000 0.804 54 L CB 1.691 43.392 42.059 -0.596 0.000 1.195 54 L HN 0.367 nan 8.230 nan 0.000 0.428 55 V N -0.579 119.425 119.914 0.150 0.000 2.876 55 V HA 0.534 4.654 4.120 0.000 0.000 0.312 55 V C -0.051 176.118 176.094 0.126 0.000 1.085 55 V CA -0.707 61.680 62.300 0.145 0.000 0.945 55 V CB 1.652 33.460 31.823 -0.024 0.000 1.017 55 V HN 0.676 nan 8.190 nan 0.000 0.428 56 T N 1.684 116.174 114.554 -0.107 0.000 2.856 56 T HA 0.343 4.693 4.350 0.000 0.000 0.306 56 T C 1.136 175.660 174.700 -0.293 0.000 1.062 56 T CA 0.835 62.643 62.100 -0.488 0.000 1.083 56 T CB 0.789 69.265 68.868 -0.652 0.000 0.984 56 T HN 1.387 nan 8.240 nan 0.000 0.542 57 T N 0.021 114.394 114.554 -0.302 0.000 3.043 57 T HA 0.225 4.575 4.350 0.000 0.000 0.272 57 T C 0.272 174.873 174.700 -0.164 0.000 0.990 57 T CA -0.322 61.673 62.100 -0.175 0.000 0.897 57 T CB -0.076 68.723 68.868 -0.115 0.000 1.111 57 T HN 0.604 nan 8.240 nan 0.000 0.529 58 D N 1.389 121.651 120.400 -0.230 0.000 2.382 58 D HA 0.224 4.864 4.640 0.000 0.000 0.259 58 D C 1.336 177.565 176.300 -0.119 0.000 1.224 58 D CA -0.192 53.715 54.000 -0.155 0.000 0.894 58 D CB 0.409 41.101 40.800 -0.180 0.000 1.127 58 D HN 0.132 nan 8.370 nan 0.000 0.487 59 L N 3.406 124.588 121.223 -0.069 0.000 2.013 59 L HA -0.196 4.144 4.340 0.000 0.000 0.212 59 L C 2.252 179.101 176.870 -0.034 0.000 1.073 59 L CA 1.109 55.919 54.840 -0.050 0.000 0.753 59 L CB -0.433 41.606 42.059 -0.033 0.000 0.890 59 L HN 0.569 nan 8.230 nan 0.000 0.432 60 E N -0.110 120.081 120.200 -0.015 0.000 2.077 60 E HA -0.229 4.121 4.350 0.000 0.000 0.193 60 E C 2.180 178.796 176.600 0.027 0.000 0.989 60 E CA 1.124 57.530 56.400 0.011 0.000 0.800 60 E CB -0.334 29.378 29.700 0.021 0.000 0.746 60 E HN 0.301 nan 8.360 nan 0.000 0.452 61 L N 1.197 122.408 121.223 -0.021 0.000 2.056 61 L HA -0.104 4.236 4.340 0.000 0.000 0.207 61 L C 2.225 179.073 176.870 -0.037 0.000 1.078 61 L CA 1.237 56.047 54.840 -0.050 0.000 0.749 61 L CB -0.407 41.463 42.059 -0.315 0.000 0.901 61 L HN 0.034 nan 8.230 nan 0.000 0.433 62 I N -0.474 120.043 120.570 -0.090 0.000 2.163 62 I HA -0.355 3.815 4.170 0.000 0.000 0.243 62 I C 2.579 178.671 176.117 -0.041 0.000 1.085 62 I CA 1.714 62.961 61.300 -0.089 0.000 1.347 62 I CB -0.398 37.543 38.000 -0.099 0.000 1.044 62 I HN 0.304 nan 8.210 nan 0.000 0.408 63 K N 0.329 120.722 120.400 -0.011 0.000 2.026 63 K HA -0.275 4.045 4.320 0.000 0.000 0.208 63 K C 2.396 179.010 176.600 0.024 0.000 1.048 63 K CA 1.793 58.081 56.287 0.002 0.000 0.929 63 K CB -0.367 32.140 32.500 0.011 0.000 0.713 63 K HN 0.179 nan 8.250 nan 0.000 0.439 64 Y N 1.549 121.816 120.300 -0.056 0.000 2.097 64 Y HA -0.242 4.308 4.550 -0.000 0.000 0.282 64 Y C 1.816 177.688 175.900 -0.046 0.000 1.152 64 Y CA 1.905 59.974 58.100 -0.052 0.000 1.136 64 Y CB -0.297 38.156 38.460 -0.011 0.000 0.975 64 Y HN 0.027 nan 8.280 nan 0.000 0.498 65 L N -0.002 121.252 121.223 0.052 0.000 2.083 65 L HA -0.263 4.077 4.340 0.000 0.000 0.209 65 L C 2.209 179.020 176.870 -0.098 0.000 1.083 65 L CA 1.313 56.126 54.840 -0.045 0.000 0.752 65 L CB -0.713 41.325 42.059 -0.035 0.000 0.899 65 L HN 0.269 nan 8.230 nan 0.000 0.433 66 N N 0.214 118.863 118.700 -0.086 0.000 2.120 66 N HA -0.157 4.583 4.740 0.000 0.000 0.188 66 N C 1.648 177.110 175.510 -0.081 0.000 1.024 66 N CA 1.120 54.124 53.050 -0.078 0.000 0.852 66 N CB -0.319 38.129 38.487 -0.064 0.000 1.003 66 N HN 0.316 nan 8.380 nan 0.000 0.424 67 N N 0.265 118.899 118.700 -0.110 0.000 2.188 67 N HA -0.067 4.673 4.740 0.000 0.000 0.184 67 N C 1.843 177.315 175.510 -0.062 0.000 1.018 67 N CA 0.495 53.486 53.050 -0.098 0.000 0.858 67 N CB -0.428 37.977 38.487 -0.136 0.000 0.989 67 N HN 0.034 nan 8.380 nan 0.000 0.426 68 V N 0.875 120.701 119.914 -0.146 0.000 2.295 68 V HA -0.163 3.957 4.120 0.000 0.000 0.246 68 V C 2.457 178.564 176.094 0.022 0.000 1.049 68 V CA 1.134 63.424 62.300 -0.015 0.000 1.024 68 V CB -0.473 31.265 31.823 -0.142 0.000 0.648 68 V HN 0.045 nan 8.190 nan 0.000 0.447 69 V N -0.305 119.600 119.914 -0.015 0.000 2.287 69 V HA -0.230 3.890 4.120 0.000 0.000 0.248 69 V C 2.645 178.723 176.094 -0.026 0.000 1.053 69 V CA 1.951 64.256 62.300 0.007 0.000 1.027 69 V CB -0.601 31.219 31.823 -0.005 0.000 0.646 69 V HN 0.551 nan 8.190 nan 0.000 0.447 70 E N -0.317 119.850 120.200 -0.054 0.000 2.058 70 E HA -0.280 4.070 4.350 0.000 0.000 0.194 70 E C 2.209 178.705 176.600 -0.173 0.000 0.997 70 E CA 1.661 58.010 56.400 -0.085 0.000 0.801 70 E CB -0.313 29.343 29.700 -0.073 0.000 0.746 70 E HN 0.586 nan 8.360 nan 0.000 0.450 71 Q N 0.659 120.313 119.800 -0.243 0.000 2.084 71 Q HA -0.039 4.301 4.340 0.000 0.000 0.202 71 Q C 2.303 177.884 176.000 -0.699 0.000 0.978 71 Q CA 0.958 56.384 55.803 -0.628 0.000 0.844 71 Q CB -0.355 27.899 28.738 -0.806 0.000 0.898 71 Q HN 0.255 nan 8.270 nan 0.000 0.426 72 L N 0.016 121.062 121.223 -0.294 0.000 2.046 72 L HA -0.231 4.109 4.340 0.000 0.000 0.208 72 L C 2.316 179.196 176.870 0.017 0.000 1.077 72 L CA 1.490 56.309 54.840 -0.035 0.000 0.747 72 L CB -0.367 41.757 42.059 0.109 0.000 0.896 72 L HN 0.231 nan 8.230 nan 0.000 0.432 73 K N -0.247 120.146 120.400 -0.013 0.000 2.063 73 K HA -0.215 4.105 4.320 0.000 0.000 0.208 73 K C 1.686 178.317 176.600 0.052 0.000 1.048 73 K CA 1.732 58.040 56.287 0.035 0.000 0.928 73 K CB -0.203 32.303 32.500 0.010 0.000 0.713 73 K HN 0.298 nan 8.250 nan 0.000 0.442 74 D N -0.267 120.095 120.400 -0.062 0.000 2.097 74 D HA -0.163 4.477 4.640 0.000 0.000 0.195 74 D C 1.764 178.159 176.300 0.158 0.000 0.989 74 D CA 0.929 54.910 54.000 -0.032 0.000 0.827 74 D CB -0.176 40.486 40.800 -0.230 0.000 0.966 74 D HN 0.269 nan 8.370 nan 0.000 0.456 75 W N 0.886 122.204 121.300 0.029 0.000 2.388 75 W HA 0.085 4.745 4.660 0.000 0.000 0.294 75 W C 2.275 178.841 176.519 0.078 0.000 1.212 75 W CA 0.072 57.430 57.345 0.022 0.000 1.271 75 W CB -1.119 28.313 29.460 -0.048 0.000 1.126 75 W HN 0.042 nan 8.180 nan 0.000 0.535 76 L N -0.992 120.418 121.223 0.312 0.000 2.141 76 L HA -0.251 4.089 4.340 0.000 0.000 0.209 76 L C 2.430 179.495 176.870 0.326 0.000 1.094 76 L CA 1.438 56.414 54.840 0.227 0.000 0.763 76 L CB -0.980 41.099 42.059 0.033 0.000 0.908 76 L HN -0.062 nan 8.230 nan 0.000 0.437 77 Y N 1.640 122.054 120.300 0.191 0.000 2.293 77 Y HA -0.229 4.321 4.550 0.000 0.000 0.291 77 Y C 2.334 178.329 175.900 0.158 0.000 1.137 77 Y CA 1.437 59.644 58.100 0.179 0.000 1.202 77 Y CB 0.028 38.557 38.460 0.115 0.000 0.990 77 Y HN 0.137 nan 8.280 nan 0.000 0.537 78 K N -0.535 119.950 120.400 0.142 0.000 2.437 78 K HA 0.221 4.541 4.320 0.000 0.000 0.198 78 K C 0.348 176.964 176.600 0.025 0.000 1.024 78 K CA 0.770 57.072 56.287 0.025 0.000 1.148 78 K CB -0.114 32.467 32.500 0.136 0.000 0.860 78 K HN 0.164 nan 8.250 nan 0.000 0.515 79 S N -0.148 115.605 115.700 0.088 0.000 3.587 79 S HA -0.143 4.327 4.470 0.000 0.000 0.337 79 S C 0.537 175.180 174.600 0.072 0.000 1.119 79 S CA 0.924 59.184 58.200 0.099 0.000 0.976 79 S CB -2.074 61.130 63.200 0.006 0.000 0.922 79 S HN 0.546 nan 8.310 nan 0.000 0.503 80 S N -0.436 115.311 115.700 0.077 0.000 2.575 80 S HA 0.214 4.684 4.470 0.000 0.000 0.215 80 S C 0.646 175.214 174.600 -0.053 0.000 0.966 80 S CA 0.126 58.315 58.200 -0.018 0.000 0.911 80 S CB 0.370 63.515 63.200 -0.093 0.000 0.780 80 S HN 0.503 nan 8.310 nan 0.000 0.514 81 V N 2.524 122.474 119.914 0.060 0.000 2.370 81 V HA 0.258 4.378 4.120 0.000 0.000 0.279 81 V C 0.611 176.764 176.094 0.098 0.000 1.029 81 V CA -0.369 61.974 62.300 0.072 0.000 0.870 81 V CB 1.412 33.340 31.823 0.174 0.000 0.984 81 V HN 0.286 nan 8.190 nan 0.000 0.451 82 Q N 3.349 123.199 119.800 0.083 0.000 2.226 82 Q HA 0.154 4.494 4.340 0.000 0.000 0.199 82 Q C 0.334 176.397 176.000 0.106 0.000 0.945 82 Q CA 0.752 56.606 55.803 0.084 0.000 0.861 82 Q CB 0.444 29.219 28.738 0.062 0.000 0.953 82 Q HN 0.853 nan 8.270 nan 0.000 0.490 83 K N -0.711 119.774 120.400 0.142 0.000 2.597 83 K HA 0.514 4.834 4.320 0.000 0.000 0.282 83 K C -1.895 174.835 176.600 0.218 0.000 0.975 83 K CA -0.775 55.606 56.287 0.158 0.000 0.867 83 K CB 1.150 33.669 32.500 0.031 0.000 1.465 83 K HN 0.013 nan 8.250 nan 0.000 0.417 84 L N 1.641 122.993 121.223 0.215 0.000 2.385 84 L HA 0.681 5.021 4.340 0.000 0.000 0.273 84 L C -1.718 175.372 176.870 0.367 0.000 0.990 84 L CA -0.838 54.096 54.840 0.157 0.000 0.821 84 L CB 2.057 43.904 42.059 -0.354 0.000 1.279 84 L HN 0.581 nan 8.230 nan 0.000 0.412 85 V N 5.062 125.205 119.914 0.380 0.000 2.588 85 V HA 0.437 4.557 4.120 0.000 0.000 0.304 85 V C -0.518 175.824 176.094 0.414 0.000 1.042 85 V CA -0.662 61.889 62.300 0.419 0.000 0.877 85 V CB 2.102 34.150 31.823 0.374 0.000 0.996 85 V HN 0.488 nan 8.190 nan 0.000 0.425 86 V N 5.275 125.484 119.914 0.492 0.000 2.328 86 V HA 0.360 4.480 4.120 0.000 0.000 0.278 86 V C -0.029 176.341 176.094 0.460 0.000 1.021 86 V CA -0.563 62.015 62.300 0.462 0.000 0.838 86 V CB 1.485 33.556 31.823 0.413 0.000 0.999 86 V HN 0.616 nan 8.190 nan 0.000 0.447 87 V N 6.359 126.496 119.914 0.371 0.000 2.432 87 V HA 0.401 4.521 4.120 0.000 0.000 0.275 87 V C 0.065 176.343 176.094 0.307 0.000 1.043 87 V CA -0.374 62.107 62.300 0.301 0.000 0.925 87 V CB 1.384 33.330 31.823 0.204 0.000 0.985 87 V HN 0.559 nan 8.190 nan 0.000 0.466 88 I N 5.083 125.835 120.570 0.303 0.000 2.339 88 I HA 0.519 4.689 4.170 0.000 0.000 0.290 88 I C 0.272 176.504 176.117 0.191 0.000 0.994 88 I CA 0.125 61.588 61.300 0.272 0.000 1.191 88 I CB 1.478 39.670 38.000 0.321 0.000 1.343 88 I HN 0.781 nan 8.210 nan 0.000 0.458 89 S N 5.037 120.827 115.700 0.149 0.000 2.549 89 S HA 0.442 4.912 4.470 0.000 0.000 0.280 89 S C -0.494 174.155 174.600 0.081 0.000 1.109 89 S CA -0.949 57.314 58.200 0.105 0.000 0.905 89 S CB 2.320 65.568 63.200 0.081 0.000 1.081 89 S HN 0.571 nan 8.310 nan 0.000 0.477 90 N N 1.137 119.877 118.700 0.066 0.000 2.411 90 N HA 0.030 4.770 4.740 0.000 0.000 0.261 90 N C 0.760 176.290 175.510 0.033 0.000 1.248 90 N CA 0.025 53.104 53.050 0.049 0.000 0.885 90 N CB 0.316 38.828 38.487 0.043 0.000 1.062 90 N HN 0.819 nan 8.380 nan 0.000 0.471 91 I N 2.841 123.426 120.570 0.024 0.000 2.439 91 I HA -0.208 3.962 4.170 0.000 0.000 0.251 91 I C 1.922 178.040 176.117 0.001 0.000 1.139 91 I CA 1.083 62.388 61.300 0.007 0.000 1.438 91 I CB 0.151 38.149 38.000 -0.003 0.000 1.085 91 I HN 0.665 nan 8.210 nan 0.000 0.427 92 E N 0.289 120.492 120.200 0.006 0.000 2.112 92 E HA -0.170 4.180 4.350 0.000 0.000 0.190 92 E C 2.015 178.619 176.600 0.007 0.000 0.979 92 E CA 1.577 57.979 56.400 0.004 0.000 0.814 92 E CB 0.052 29.755 29.700 0.005 0.000 0.762 92 E HN 0.493 nan 8.360 nan 0.000 0.460 93 S N -2.161 113.547 115.700 0.013 0.000 2.524 93 S HA 0.329 4.799 4.470 0.000 0.000 0.222 93 S C 1.691 176.302 174.600 0.018 0.000 1.040 93 S CA 0.323 58.533 58.200 0.015 0.000 0.915 93 S CB 0.636 63.848 63.200 0.020 0.000 0.831 93 S HN 0.529 nan 8.310 nan 0.000 0.492 94 G N 1.477 110.290 108.800 0.021 0.000 2.176 94 G HA2 -0.302 3.658 3.960 0.000 0.000 0.253 94 G HA3 -0.302 3.658 3.960 0.000 0.000 0.253 94 G C -0.162 174.760 174.900 0.038 0.000 0.979 94 G CA 0.278 45.392 45.100 0.023 0.000 0.641 94 G HN 0.759 nan 8.290 nan 0.000 0.530 95 E N 0.662 120.887 120.200 0.042 0.000 2.417 95 E HA 0.326 4.676 4.350 0.000 0.000 0.261 95 E C 0.517 177.157 176.600 0.066 0.000 1.000 95 E CA -0.340 56.091 56.400 0.052 0.000 0.919 95 E CB 0.536 30.265 29.700 0.047 0.000 0.955 95 E HN 0.147 nan 8.360 nan 0.000 0.455 96 V N 7.272 127.232 119.914 0.077 0.000 2.470 96 V HA -0.012 4.108 4.120 0.000 0.000 0.276 96 V C 1.129 177.281 176.094 0.096 0.000 1.040 96 V CA 0.247 62.604 62.300 0.095 0.000 1.008 96 V CB 0.890 32.776 31.823 0.106 0.000 0.990 96 V HN 0.758 nan 8.190 nan 0.000 0.477 97 L N 3.493 124.784 121.223 0.113 0.000 2.425 97 L HA 0.399 4.739 4.340 0.000 0.000 0.215 97 L C 0.695 177.645 176.870 0.135 0.000 1.065 97 L CA 0.545 55.455 54.840 0.117 0.000 0.842 97 L CB 0.300 42.432 42.059 0.122 0.000 1.033 97 L HN 0.599 nan 8.230 nan 0.000 0.474 98 E N -0.198 120.097 120.200 0.159 0.000 2.356 98 E HA 0.488 4.838 4.350 0.000 0.000 0.275 98 E C -1.019 175.680 176.600 0.165 0.000 0.904 98 E CA -0.678 55.806 56.400 0.140 0.000 0.757 98 E CB 2.600 32.421 29.700 0.203 0.000 1.232 98 E HN -0.006 nan 8.360 nan 0.000 0.442 99 R N 1.879 122.419 120.500 0.067 0.000 2.468 99 R HA 0.254 4.594 4.340 0.000 0.000 0.302 99 R C -1.486 174.833 176.300 0.031 0.000 1.041 99 R CA -0.625 55.556 56.100 0.135 0.000 0.899 99 R CB 1.039 31.403 30.300 0.108 0.000 1.167 99 R HN 0.415 nan 8.270 nan 0.000 0.483 100 W N 3.321 124.697 121.300 0.127 0.000 2.416 100 W HA 0.233 4.893 4.660 0.000 0.000 0.318 100 W C 0.411 176.903 176.519 -0.045 0.000 1.150 100 W CA -0.169 57.200 57.345 0.040 0.000 1.392 100 W CB 0.818 30.412 29.460 0.223 0.000 1.311 100 W HN 0.319 nan 8.180 nan 0.000 0.436 101 Q N 3.284 123.008 119.800 -0.126 0.000 2.307 101 Q HA 0.445 4.785 4.340 0.000 0.000 0.262 101 Q C -1.488 174.346 176.000 -0.277 0.000 0.961 101 Q CA -0.655 55.101 55.803 -0.078 0.000 0.882 101 Q CB 0.737 29.447 28.738 -0.047 0.000 1.264 101 Q HN 0.363 nan 8.270 nan 0.000 0.446 102 F N 3.190 123.307 119.950 0.278 0.000 2.359 102 F HA 0.308 4.835 4.527 -0.000 0.000 0.369 102 F C -0.218 175.731 175.800 0.248 0.000 1.084 102 F CA -0.890 57.325 58.000 0.358 0.000 1.096 102 F CB 1.113 40.526 39.000 0.688 0.000 1.335 102 F HN 0.374 nan 8.300 nan 0.000 0.457 103 D N 4.617 125.167 120.400 0.249 0.000 2.312 103 D HA 0.324 4.964 4.640 0.000 0.000 0.252 103 D C 0.081 176.485 176.300 0.174 0.000 1.150 103 D CA 0.266 54.358 54.000 0.153 0.000 0.870 103 D CB 1.969 42.805 40.800 0.059 0.000 1.153 103 D HN 0.349 nan 8.370 nan 0.000 0.457 104 I N 2.010 122.684 120.570 0.173 0.000 2.377 104 I HA 0.172 4.342 4.170 0.000 0.000 0.293 104 I C 0.425 176.610 176.117 0.114 0.000 0.987 104 I CA -0.586 60.813 61.300 0.167 0.000 1.185 104 I CB 1.479 39.625 38.000 0.242 0.000 1.341 104 I HN 0.064 nan 8.210 nan 0.000 0.455 105 E N 4.605 124.854 120.200 0.081 0.000 2.171 105 E HA 0.536 4.886 4.350 0.000 0.000 0.271 105 E C -1.169 175.462 176.600 0.051 0.000 0.916 105 E CA -0.644 55.783 56.400 0.045 0.000 0.774 105 E CB 2.047 31.748 29.700 0.002 0.000 1.128 105 E HN 0.487 nan 8.360 nan 0.000 0.403 106 S N 1.688 117.397 115.700 0.014 0.000 2.513 106 S HA 0.194 4.664 4.470 0.000 0.000 0.299 106 S C -0.945 173.574 174.600 -0.136 0.000 1.087 106 S CA -0.918 57.225 58.200 -0.094 0.000 1.012 106 S CB 1.446 64.640 63.200 -0.010 0.000 1.044 106 S HN 0.508 nan 8.310 nan 0.000 0.485 107 D N 1.555 121.823 120.400 -0.219 0.000 2.365 107 D HA 0.207 4.847 4.640 0.000 0.000 0.237 107 D C 0.522 176.730 176.300 -0.152 0.000 1.190 107 D CA -0.248 53.661 54.000 -0.152 0.000 0.867 107 D CB 0.620 41.334 40.800 -0.143 0.000 1.050 107 D HN 0.373 nan 8.370 nan 0.000 0.491 108 K N 1.203 121.539 120.400 -0.106 0.000 2.439 108 K HA -0.055 4.265 4.320 0.000 0.000 0.197 108 K C 1.600 178.145 176.600 -0.093 0.000 1.041 108 K CA 1.023 57.252 56.287 -0.098 0.000 0.970 108 K CB 0.170 32.630 32.500 -0.066 0.000 0.773 108 K HN 0.481 nan 8.250 nan 0.000 0.479 109 T N -2.137 112.369 114.554 -0.080 0.000 3.129 109 T HA 0.268 4.618 4.350 0.000 0.000 0.251 109 T C 0.713 175.375 174.700 -0.063 0.000 1.117 109 T CA -0.224 61.839 62.100 -0.062 0.000 1.034 109 T CB 0.143 68.985 68.868 -0.045 0.000 0.968 109 T HN 0.073 nan 8.240 nan 0.000 0.526 115 A N 2.560 125.393 122.820 0.022 0.000 2.462 115 A HA 0.615 4.935 4.320 0.000 0.000 0.243 115 A C -2.087 175.512 177.584 0.025 0.000 1.076 115 A CA -0.810 51.240 52.037 0.022 0.000 0.773 115 A CB -0.828 18.181 19.000 0.015 0.000 1.010 115 A HN 0.536 nan 8.150 nan 0.000 0.493 116 P HA 0.130 nan 4.420 nan 0.000 0.268 116 P C -0.485 176.830 177.300 0.026 0.000 1.205 116 P CA -0.073 63.047 63.100 0.032 0.000 0.771 116 P CB 0.430 32.150 31.700 0.033 0.000 0.858 117 R N 2.045 122.561 120.500 0.028 0.000 2.582 117 R HA 0.191 4.531 4.340 0.000 0.000 0.271 117 R C 0.380 176.693 176.300 0.023 0.000 1.078 117 R CA -0.208 55.905 56.100 0.021 0.000 1.127 117 R CB 0.388 30.700 30.300 0.021 0.000 1.038 117 R HN 0.530 nan 8.270 nan 0.000 0.500 118 E N 2.194 122.404 120.200 0.017 0.000 1.986 118 E HA 0.136 4.486 4.350 0.000 0.000 0.264 118 E C -0.365 176.246 176.600 0.018 0.000 1.023 118 E CA -0.036 56.374 56.400 0.017 0.000 0.834 118 E CB 0.657 30.365 29.700 0.012 0.000 1.111 118 E HN 0.203 nan 8.360 nan 0.000 0.417 119 K N 1.783 122.197 120.400 0.023 0.000 2.565 119 K HA 0.158 4.478 4.320 0.000 0.000 0.251 119 K C -0.697 175.919 176.600 0.027 0.000 0.956 119 K CA -0.536 55.766 56.287 0.025 0.000 0.809 119 K CB 1.341 33.859 32.500 0.031 0.000 1.267 119 K HN 0.412 nan 8.250 nan 0.000 0.438 120 S N 2.678 118.392 115.700 0.022 0.000 2.585 120 S HA 0.058 4.528 4.470 0.000 0.000 0.273 120 S C 0.969 175.584 174.600 0.025 0.000 1.339 120 S CA -0.426 57.786 58.200 0.021 0.000 1.028 120 S CB 1.392 64.601 63.200 0.015 0.000 0.906 120 S HN 0.670 nan 8.310 nan 0.000 0.528 121 Q N 1.855 121.670 119.800 0.025 0.000 2.124 121 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 121 Q C 2.191 178.204 176.000 0.022 0.000 0.977 121 Q CA 2.081 57.901 55.803 0.029 0.000 0.850 121 Q CB -0.497 28.258 28.738 0.029 0.000 0.901 121 Q HN 1.018 nan 8.270 nan 0.000 0.429 122 K N 0.117 120.526 120.400 0.015 0.000 2.057 122 K HA 0.004 4.324 4.320 0.000 0.000 0.206 122 K C 2.112 178.713 176.600 0.002 0.000 1.050 122 K CA 1.309 57.601 56.287 0.009 0.000 0.935 122 K CB -0.300 32.204 32.500 0.005 0.000 0.715 122 K HN 0.025 nan 8.250 nan 0.000 0.439 123 A N 1.835 124.658 122.820 0.005 0.000 1.902 123 A HA -0.092 4.228 4.320 0.000 0.000 0.217 123 A C 2.212 179.792 177.584 -0.007 0.000 1.181 123 A CA 1.598 53.636 52.037 0.002 0.000 0.623 123 A CB -0.661 18.345 19.000 0.010 0.000 0.818 123 A HN 0.361 nan 8.150 nan 0.000 0.443 124 I N -0.847 119.723 120.570 -0.000 0.000 2.179 124 I HA -0.311 3.859 4.170 0.000 0.000 0.242 124 I C 2.798 178.848 176.117 -0.112 0.000 1.088 124 I CA 1.631 62.922 61.300 -0.015 0.000 1.357 124 I CB -0.488 37.529 38.000 0.028 0.000 1.051 124 I HN 0.409 nan 8.210 nan 0.000 0.409 125 Q N 0.464 120.224 119.800 -0.067 0.000 2.135 125 Q HA -0.237 4.103 4.340 0.000 0.000 0.204 125 Q C 1.777 177.709 176.000 -0.114 0.000 0.981 125 Q CA 1.629 57.392 55.803 -0.066 0.000 0.856 125 Q CB -0.070 28.706 28.738 0.063 0.000 0.902 125 Q HN 0.454 nan 8.270 nan 0.000 0.425 126 D N 0.366 120.724 120.400 -0.070 0.000 2.117 126 D HA -0.145 4.495 4.640 0.000 0.000 0.197 126 D C 1.560 177.803 176.300 -0.094 0.000 0.987 126 D CA 1.090 55.054 54.000 -0.060 0.000 0.829 126 D CB -0.008 40.775 40.800 -0.028 0.000 0.961 126 D HN 0.339 nan 8.370 nan 0.000 0.460 127 E N 0.143 120.277 120.200 -0.111 0.000 2.047 127 E HA -0.080 4.270 4.350 0.000 0.000 0.191 127 E C 2.376 178.828 176.600 -0.247 0.000 0.987 127 E CA 0.404 56.742 56.400 -0.103 0.000 0.799 127 E CB -0.014 29.675 29.700 -0.017 0.000 0.752 127 E HN 0.287 nan 8.360 nan 0.000 0.449 128 I N 1.099 121.357 120.570 -0.519 0.000 2.208 128 I HA -0.295 3.876 4.170 0.000 0.000 0.245 128 I C 2.764 178.563 176.117 -0.530 0.000 1.097 128 I CA 1.021 61.804 61.300 -0.861 0.000 1.363 128 I CB -0.270 36.935 38.000 -1.325 0.000 1.051 128 I HN 0.059 nan 8.210 nan 0.000 0.413 129 R N 0.842 121.122 120.500 -0.367 0.000 2.096 129 R HA -0.198 4.142 4.340 0.000 0.000 0.240 129 R C 2.357 178.611 176.300 -0.077 0.000 1.139 129 R CA 2.192 58.197 56.100 -0.157 0.000 0.952 129 R CB -0.175 30.087 30.300 -0.062 0.000 0.854 129 R HN 0.248 nan 8.270 nan 0.000 0.436 130 S N -0.063 115.597 115.700 -0.067 0.000 2.382 130 S HA -0.091 4.379 4.470 0.000 0.000 0.228 130 S C 1.936 176.559 174.600 0.038 0.000 1.027 130 S CA 1.297 59.495 58.200 -0.004 0.000 0.991 130 S CB -0.065 63.136 63.200 0.003 0.000 0.823 130 S HN 0.181 nan 8.310 nan 0.000 0.469 131 V N 2.337 122.268 119.914 0.027 0.000 2.307 131 V HA -0.127 3.993 4.120 0.000 0.000 0.245 131 V C 2.218 178.437 176.094 0.208 0.000 1.045 131 V CA 1.210 63.598 62.300 0.145 0.000 1.024 131 V CB -0.600 31.319 31.823 0.160 0.000 0.651 131 V HN 0.420 nan 8.190 nan 0.000 0.449 132 I N 0.039 120.692 120.570 0.139 0.000 2.226 132 I HA -0.214 3.956 4.170 0.000 0.000 0.245 132 I C 2.685 178.869 176.117 0.111 0.000 1.100 132 I CA 1.704 63.084 61.300 0.133 0.000 1.374 132 I CB -1.079 36.959 38.000 0.064 0.000 1.057 132 I HN 0.324 nan 8.210 nan 0.000 0.413 133 R N 0.344 120.894 120.500 0.083 0.000 2.081 133 R HA -0.184 4.156 4.340 0.000 0.000 0.235 133 R C 2.230 178.602 176.300 0.120 0.000 1.131 133 R CA 1.250 57.399 56.100 0.081 0.000 0.960 133 R CB -0.239 30.097 30.300 0.059 0.000 0.856 133 R HN 0.515 nan 8.270 nan 0.000 0.436 134 Q N 0.164 120.052 119.800 0.147 0.000 2.224 134 Q HA -0.095 4.245 4.340 0.000 0.000 0.203 134 Q C 2.098 178.252 176.000 0.256 0.000 0.970 134 Q CA 0.959 56.874 55.803 0.187 0.000 0.865 134 Q CB 0.013 28.858 28.738 0.177 0.000 0.922 134 Q HN 0.412 nan 8.270 nan 0.000 0.445 135 I N 0.111 120.847 120.570 0.276 0.000 2.142 135 I HA -0.284 3.886 4.170 0.000 0.000 0.240 135 I C 2.161 178.427 176.117 0.249 0.000 1.078 135 I CA 1.280 62.779 61.300 0.332 0.000 1.343 135 I CB -0.347 37.779 38.000 0.211 0.000 1.046 135 I HN 0.172 nan 8.210 nan 0.000 0.405 136 T N 0.643 115.288 114.554 0.152 0.000 2.777 136 T HA -0.115 4.235 4.350 0.000 0.000 0.266 136 T C 2.012 176.792 174.700 0.135 0.000 1.040 136 T CA 1.371 63.540 62.100 0.115 0.000 1.141 136 T CB -0.263 68.651 68.868 0.078 0.000 0.868 136 T HN 0.468 nan 8.240 nan 0.000 0.444 137 A N 1.229 124.142 122.820 0.156 0.000 1.902 137 A HA -0.120 4.200 4.320 0.000 0.000 0.217 137 A C 2.546 180.275 177.584 0.243 0.000 1.181 137 A CA 2.041 54.177 52.037 0.166 0.000 0.623 137 A CB -1.260 17.856 19.000 0.192 0.000 0.818 137 A HN 0.455 nan 8.150 nan 0.000 0.443 138 T N -0.066 114.667 114.554 0.299 0.000 2.720 138 T HA -0.148 4.202 4.350 0.000 0.000 0.268 138 T C 1.844 176.696 174.700 0.255 0.000 1.037 138 T CA 1.636 63.928 62.100 0.320 0.000 1.144 138 T CB -0.506 68.536 68.868 0.290 0.000 0.864 138 T HN 0.173 nan 8.240 nan 0.000 0.444 139 V N 2.277 122.343 119.914 0.254 0.000 2.453 139 V HA -0.213 3.907 4.120 0.000 0.000 0.252 139 V C 2.955 179.066 176.094 0.028 0.000 1.068 139 V CA 2.164 64.565 62.300 0.167 0.000 1.070 139 V CB -1.455 30.466 31.823 0.164 0.000 0.664 139 V HN 0.769 nan 8.190 nan 0.000 0.461 140 T N -2.549 111.976 114.554 -0.048 0.000 3.007 140 T HA -0.116 4.234 4.350 0.000 0.000 0.270 140 T C 1.397 175.875 174.700 -0.370 0.000 1.107 140 T CA 1.286 63.242 62.100 -0.240 0.000 1.118 140 T CB -0.483 68.160 68.868 -0.375 0.000 0.889 140 T HN 0.455 nan 8.240 nan 0.000 0.506 141 F N 0.606 120.528 119.950 -0.047 0.000 2.731 141 F HA 0.488 5.015 4.527 0.000 0.000 0.298 141 F C 0.960 176.650 175.800 -0.183 0.000 1.106 141 F CA -0.739 57.210 58.000 -0.085 0.000 1.329 141 F CB 0.194 39.150 39.000 -0.074 0.000 1.100 141 F HN 0.056 nan 8.300 nan 0.000 0.592 142 L N 1.019 122.190 121.223 -0.087 0.000 2.439 142 L HA 0.280 4.620 4.340 0.000 0.000 0.261 142 L C -1.885 174.909 176.870 -0.126 0.000 1.153 142 L CA -2.090 52.580 54.840 -0.284 0.000 0.808 142 L CB -0.087 41.823 42.059 -0.249 0.000 1.126 142 L HN -0.232 nan 8.230 nan 0.000 0.460 143 P HA 0.013 nan 4.420 nan 0.000 0.267 143 P C -0.518 176.785 177.300 0.006 0.000 1.201 143 P CA -0.206 62.899 63.100 0.008 0.000 0.775 143 P CB 0.408 32.151 31.700 0.073 0.000 0.854 144 L N 2.358 123.587 121.223 0.010 0.000 2.499 144 L HA 0.041 4.381 4.340 0.000 0.000 0.273 144 L C 0.350 177.232 176.870 0.020 0.000 1.195 144 L CA -0.080 54.764 54.840 0.006 0.000 0.882 144 L CB 0.083 42.143 42.059 0.001 0.000 1.133 144 L HN 0.273 nan 8.230 nan 0.000 0.483 145 L N 4.654 125.889 121.223 0.020 0.000 2.255 145 L HA 0.246 4.586 4.340 0.000 0.000 0.289 145 L C 0.327 177.208 176.870 0.019 0.000 1.046 145 L CA 0.589 55.448 54.840 0.032 0.000 0.816 145 L CB 0.715 42.801 42.059 0.045 0.000 1.197 145 L HN 0.641 nan 8.230 nan 0.000 0.427 146 E N 4.190 124.402 120.200 0.021 0.000 2.693 146 E HA 0.189 4.539 4.350 0.000 0.000 0.214 146 E C -0.721 175.888 176.600 0.016 0.000 0.990 146 E CA -0.072 56.336 56.400 0.014 0.000 1.047 146 E CB 0.913 30.620 29.700 0.012 0.000 1.039 146 E HN 0.508 nan 8.360 nan 0.000 0.475 147 V N -2.238 117.690 119.914 0.023 0.000 2.864 147 V HA 0.555 4.675 4.120 0.000 0.000 0.314 147 V C 0.095 176.203 176.094 0.024 0.000 1.073 147 V CA -1.037 61.277 62.300 0.023 0.000 0.956 147 V CB 2.026 33.866 31.823 0.029 0.000 1.023 147 V HN -0.109 nan 8.190 nan 0.000 0.435 148 S N 1.765 117.476 115.700 0.017 0.000 2.548 148 S HA 0.512 4.982 4.470 0.000 0.000 0.277 148 S C -0.128 174.488 174.600 0.027 0.000 1.315 148 S CA -0.251 57.958 58.200 0.015 0.000 1.050 148 S CB 0.398 63.599 63.200 0.001 0.000 0.918 148 S HN 0.960 nan 8.310 nan 0.000 0.497 149 C N 2.316 121.639 119.300 0.039 0.000 2.771 149 C HA 0.887 5.347 4.460 0.000 0.000 0.333 149 C C 0.644 175.676 174.990 0.071 0.000 1.267 149 C CA -0.817 58.240 59.018 0.064 0.000 1.721 149 C CB 1.628 29.427 27.740 0.098 0.000 2.222 149 C HN 0.967 nan 8.230 nan 0.000 0.485 150 S N 0.289 116.044 115.700 0.092 0.000 2.715 150 S HA 0.924 5.394 4.470 0.000 0.000 0.307 150 S C -0.940 173.789 174.600 0.215 0.000 1.119 150 S CA -0.532 57.732 58.200 0.107 0.000 0.937 150 S CB 1.539 64.746 63.200 0.011 0.000 1.150 150 S HN 0.977 nan 8.310 nan 0.000 0.521 151 F N -0.736 119.245 119.950 0.051 0.000 2.577 151 F HA 0.823 5.350 4.527 0.000 0.000 0.318 151 F C -1.346 174.493 175.800 0.066 0.000 1.065 151 F CA -0.804 57.249 58.000 0.087 0.000 0.929 151 F CB 1.725 40.799 39.000 0.123 0.000 1.237 151 F HN 0.492 nan 8.300 nan 0.000 0.468 152 D N 3.243 123.643 120.400 0.001 0.000 2.787 152 D HA 0.316 4.956 4.640 0.000 0.000 0.246 152 D C -1.736 174.673 176.300 0.181 0.000 1.150 152 D CA -0.301 53.634 54.000 -0.108 0.000 0.864 152 D CB 2.993 43.772 40.800 -0.036 0.000 1.481 152 D HN 0.589 nan 8.370 nan 0.000 0.509 153 L N 3.782 125.120 121.223 0.191 0.000 2.277 153 L HA 0.394 4.734 4.340 0.000 0.000 0.284 153 L C -1.342 175.662 176.870 0.225 0.000 1.028 153 L CA -0.340 54.696 54.840 0.328 0.000 0.835 153 L CB 0.612 42.958 42.059 0.478 0.000 1.215 153 L HN 0.264 nan 8.230 nan 0.000 0.425 154 L N 6.098 127.456 121.223 0.225 0.000 2.282 154 L HA 0.516 4.856 4.340 0.000 0.000 0.288 154 L C -0.681 176.321 176.870 0.219 0.000 1.033 154 L CA -0.686 54.252 54.840 0.163 0.000 0.807 154 L CB 1.638 43.766 42.059 0.114 0.000 1.209 154 L HN 0.412 nan 8.230 nan 0.000 0.423 155 I N 3.456 124.137 120.570 0.186 0.000 2.354 155 I HA 0.257 4.427 4.170 0.000 0.000 0.286 155 I C -0.463 175.691 176.117 0.061 0.000 1.007 155 I CA -0.674 60.753 61.300 0.213 0.000 1.167 155 I CB 0.887 39.090 38.000 0.339 0.000 1.320 155 I HN 0.372 nan 8.210 nan 0.000 0.458 156 Y N 4.756 125.067 120.300 0.019 0.000 2.365 156 Y HA 0.415 4.965 4.550 -0.000 0.000 0.340 156 Y C 1.282 177.119 175.900 -0.105 0.000 1.016 156 Y CA -0.301 57.779 58.100 -0.032 0.000 1.196 156 Y CB 1.120 39.584 38.460 0.007 0.000 1.167 156 Y HN 0.609 nan 8.280 nan 0.000 0.509 157 T N -1.083 113.416 114.554 -0.093 0.000 2.910 157 T HA 0.401 4.751 4.350 0.000 0.000 0.287 157 T C -0.572 174.039 174.700 -0.149 0.000 1.050 157 T CA -1.278 60.685 62.100 -0.229 0.000 1.011 157 T CB 1.339 69.848 68.868 -0.598 0.000 1.195 157 T HN 0.265 nan 8.240 nan 0.000 0.540 158 D N 0.969 121.273 120.400 -0.161 0.000 2.488 158 D HA 0.140 4.780 4.640 0.000 0.000 0.238 158 D C 1.075 177.306 176.300 -0.115 0.000 1.138 158 D CA 0.056 53.994 54.000 -0.102 0.000 0.873 158 D CB 0.940 41.684 40.800 -0.093 0.000 1.183 158 D HN 0.584 nan 8.370 nan 0.000 0.458 159 K N 0.825 121.185 120.400 -0.066 0.000 2.286 159 K HA -0.138 4.182 4.320 0.000 0.000 0.203 159 K C 0.613 177.174 176.600 -0.065 0.000 1.045 159 K CA 0.986 57.239 56.287 -0.058 0.000 0.935 159 K CB 0.224 32.708 32.500 -0.027 0.000 0.737 159 K HN 0.357 nan 8.250 nan 0.000 0.460 160 D N 0.087 120.447 120.400 -0.066 0.000 2.349 160 D HA 0.002 4.642 4.640 0.000 0.000 0.214 160 D C 0.032 176.291 176.300 -0.068 0.000 1.063 160 D CA -0.001 53.967 54.000 -0.054 0.000 0.847 160 D CB 0.183 40.962 40.800 -0.036 0.000 0.933 160 D HN 0.015 nan 8.370 nan 0.000 0.513 161 L N 1.049 122.203 121.223 -0.116 0.000 2.467 161 L HA 0.030 4.370 4.340 0.000 0.000 0.270 161 L C -0.016 176.798 176.870 -0.093 0.000 1.205 161 L CA 0.001 54.757 54.840 -0.139 0.000 0.828 161 L CB 1.144 43.018 42.059 -0.308 0.000 1.101 161 L HN -0.268 nan 8.230 nan 0.000 0.479 162 V N 4.816 124.708 119.914 -0.037 0.000 2.455 162 V HA 0.131 4.251 4.120 0.000 0.000 0.273 162 V C -0.119 175.989 176.094 0.024 0.000 1.045 162 V CA -0.685 61.617 62.300 0.004 0.000 0.976 162 V CB 1.295 33.136 31.823 0.031 0.000 0.993 162 V HN 0.460 nan 8.190 nan 0.000 0.475 163 V N 8.947 128.876 119.914 0.025 0.000 2.421 163 V HA 0.153 4.273 4.120 0.000 0.000 0.271 163 V C -1.628 174.535 176.094 0.114 0.000 1.031 163 V CA -1.083 61.258 62.300 0.069 0.000 1.032 163 V CB 0.274 32.147 31.823 0.082 0.000 1.009 163 V HN 0.806 nan 8.190 nan 0.000 0.477 164 P HA 0.240 nan 4.420 nan 0.000 0.274 164 P C -0.131 177.324 177.300 0.257 0.000 1.256 164 P CA -0.703 62.474 63.100 0.130 0.000 0.795 164 P CB 0.523 32.222 31.700 -0.002 0.000 1.038 165 E N 0.772 121.093 120.200 0.201 0.000 2.452 165 E HA -0.061 4.289 4.350 0.000 0.000 0.261 165 E C 0.240 176.989 176.600 0.247 0.000 0.987 165 E CA 0.600 57.106 56.400 0.177 0.000 0.926 165 E CB -0.057 29.710 29.700 0.111 0.000 0.934 165 E HN 0.318 nan 8.360 nan 0.000 0.452 166 K N -0.018 120.475 120.400 0.156 0.000 3.583 166 K HA -0.196 4.124 4.320 0.000 0.000 0.287 166 K C -0.767 175.828 176.600 -0.007 0.000 1.269 166 K CA 1.099 57.418 56.287 0.053 0.000 0.998 166 K CB -1.094 31.399 32.500 -0.013 0.000 1.284 166 K HN 0.465 nan 8.250 nan 0.000 0.472 167 W N 1.697 123.026 121.300 0.047 0.000 2.516 167 W HA 0.484 5.144 4.660 0.000 0.000 0.343 167 W C 0.289 176.838 176.519 0.049 0.000 1.094 167 W CA -0.383 57.002 57.345 0.067 0.000 1.250 167 W CB 0.922 30.457 29.460 0.126 0.000 1.308 167 W HN -0.037 nan 8.180 nan 0.000 0.588 168 E N 0.561 120.915 120.200 0.257 0.000 2.367 168 E HA 0.251 4.601 4.350 0.000 0.000 0.273 168 E C -1.245 175.426 176.600 0.118 0.000 0.903 168 E CA -1.095 55.388 56.400 0.138 0.000 0.764 168 E CB 2.115 31.851 29.700 0.061 0.000 1.252 168 E HN 0.339 nan 8.360 nan 0.000 0.446 169 E N 1.277 121.511 120.200 0.057 0.000 2.223 169 E HA 0.208 4.558 4.350 0.000 0.000 0.282 169 E C -0.593 175.994 176.600 -0.021 0.000 1.046 169 E CA -0.259 56.145 56.400 0.005 0.000 0.857 169 E CB 1.405 31.097 29.700 -0.013 0.000 1.055 169 E HN 0.282 nan 8.360 nan 0.000 0.409 170 S N 2.350 118.017 115.700 -0.055 0.000 2.722 170 S HA 0.623 5.093 4.470 0.000 0.000 0.292 170 S C 0.403 174.933 174.600 -0.118 0.000 1.135 170 S CA -0.458 57.697 58.200 -0.075 0.000 1.003 170 S CB 1.422 64.579 63.200 -0.070 0.000 1.067 170 S HN 0.504 nan 8.310 nan 0.000 0.546 171 G N 1.077 109.808 108.800 -0.114 0.000 2.634 171 G HA2 0.453 4.413 3.960 0.000 0.000 0.255 171 G HA3 0.453 4.413 3.960 0.000 0.000 0.255 171 G C -1.965 172.799 174.900 -0.227 0.000 1.205 171 G CA -1.230 43.775 45.100 -0.157 0.000 0.884 171 G HN 0.635 nan 8.290 nan 0.000 0.549 172 P HA 0.037 nan 4.420 nan 0.000 0.235 172 P C 0.128 177.225 177.300 -0.338 0.000 1.177 172 P CA 0.057 62.892 63.100 -0.442 0.000 0.785 172 P CB 0.343 31.437 31.700 -1.010 0.000 0.885 173 Q N -1.475 118.140 119.800 -0.308 0.000 2.460 173 Q HA -0.163 4.177 4.340 0.000 0.000 0.311 173 Q C -0.742 175.259 176.000 0.001 0.000 1.396 173 Q CA 0.536 56.282 55.803 -0.094 0.000 0.838 173 Q CB -2.584 26.154 28.738 -0.000 0.000 1.140 173 Q HN 0.273 nan 8.270 nan 0.000 0.415 174 F N 0.440 120.432 119.950 0.070 0.000 2.572 174 F HA 0.191 4.718 4.527 -0.000 0.000 0.370 174 F C 1.381 177.208 175.800 0.045 0.000 1.103 174 F CA -0.206 57.828 58.000 0.057 0.000 1.286 174 F CB 0.297 39.322 39.000 0.041 0.000 1.105 174 F HN 0.264 nan 8.300 nan 0.000 0.583 175 I N 2.274 122.996 120.570 0.253 0.000 2.707 175 I HA 0.563 4.733 4.170 0.000 0.000 0.309 175 I C -0.089 176.076 176.117 0.080 0.000 1.001 175 I CA -0.208 61.172 61.300 0.134 0.000 1.129 175 I CB 1.715 39.771 38.000 0.094 0.000 1.308 175 I HN 0.763 nan 8.210 nan 0.000 0.466 176 T N 1.166 115.741 114.554 0.036 0.000 2.865 176 T HA 0.359 4.709 4.350 0.000 0.000 0.294 176 T C -0.055 174.629 174.700 -0.028 0.000 1.119 176 T CA -0.676 61.419 62.100 -0.008 0.000 1.007 176 T CB 1.310 70.172 68.868 -0.011 0.000 1.225 176 T HN 0.726 nan 8.240 nan 0.000 0.515 177 N N 0.325 118.996 118.700 -0.049 0.000 2.725 177 N HA -0.184 4.556 4.740 0.000 0.000 0.251 177 N C -0.231 175.215 175.510 -0.107 0.000 1.031 177 N CA 0.968 53.979 53.050 -0.065 0.000 0.720 177 N CB -1.314 37.149 38.487 -0.041 0.000 0.930 177 N HN 1.100 nan 8.380 nan 0.000 0.543 178 S N -1.345 114.274 115.700 -0.135 0.000 2.638 178 S HA 0.782 5.252 4.470 0.000 0.000 0.298 178 S C -0.249 174.163 174.600 -0.313 0.000 1.111 178 S CA -0.801 57.261 58.200 -0.230 0.000 1.027 178 S CB 2.619 65.720 63.200 -0.165 0.000 1.064 178 S HN 0.162 nan 8.310 nan 0.000 0.525 179 E N 0.580 120.437 120.200 -0.571 0.000 2.320 179 E HA 0.530 4.880 4.350 0.000 0.000 0.264 179 E C -0.883 175.454 176.600 -0.439 0.000 0.923 179 E CA -0.664 55.420 56.400 -0.526 0.000 0.796 179 E CB 1.915 31.235 29.700 -0.635 0.000 1.262 179 E HN 0.819 nan 8.360 nan 0.000 0.428 180 E N 0.047 120.149 120.200 -0.165 0.000 2.312 180 E HA 0.561 4.911 4.350 0.000 0.000 0.267 180 E C -1.072 175.563 176.600 0.058 0.000 0.894 180 E CA -0.934 55.444 56.400 -0.037 0.000 0.773 180 E CB 2.548 32.206 29.700 -0.070 0.000 1.241 180 E HN 0.013 nan 8.360 nan 0.000 0.432 181 V N 2.195 122.130 119.914 0.035 0.000 2.407 181 V HA 0.328 4.448 4.120 0.000 0.000 0.291 181 V C -0.215 175.852 176.094 -0.044 0.000 1.018 181 V CA -0.773 61.524 62.300 -0.005 0.000 0.842 181 V CB 1.387 33.189 31.823 -0.036 0.000 0.996 181 V HN 0.543 nan 8.190 nan 0.000 0.426 182 R N 4.312 124.793 120.500 -0.032 0.000 2.254 182 R HA 0.618 4.958 4.340 0.000 0.000 0.318 182 R C -1.348 174.955 176.300 0.004 0.000 1.031 182 R CA -0.503 55.584 56.100 -0.023 0.000 0.905 182 R CB 1.067 31.353 30.300 -0.022 0.000 1.050 182 R HN 0.524 nan 8.270 nan 0.000 0.456 183 L N 2.588 123.833 121.223 0.037 0.000 2.416 183 L HA 0.484 4.824 4.340 0.000 0.000 0.263 183 L C 0.946 177.864 176.870 0.080 0.000 1.065 183 L CA -0.574 54.317 54.840 0.085 0.000 0.798 183 L CB 0.392 42.551 42.059 0.167 0.000 1.267 183 L HN 0.547 nan 8.230 nan 0.000 0.467 184 R N 0.031 120.588 120.500 0.095 0.000 2.643 184 R HA 0.270 4.610 4.340 0.000 0.000 0.270 184 R C -0.356 176.004 176.300 0.099 0.000 1.061 184 R CA -0.002 56.145 56.100 0.079 0.000 1.107 184 R CB 0.655 31.001 30.300 0.076 0.000 0.999 184 R HN 0.866 nan 8.270 nan 0.000 0.460 185 S N 2.910 118.647 115.700 0.062 0.000 2.690 185 S HA 0.642 5.112 4.470 0.000 0.000 0.291 185 S C -0.456 174.181 174.600 0.062 0.000 1.138 185 S CA -0.850 57.367 58.200 0.027 0.000 1.013 185 S CB 1.244 64.429 63.200 -0.026 0.000 1.053 185 S HN 0.514 nan 8.310 nan 0.000 0.539 186 F N -1.516 118.359 119.950 -0.125 0.000 2.629 186 F HA 0.876 5.403 4.527 0.000 0.000 0.316 186 F C -0.566 175.162 175.800 -0.121 0.000 1.081 186 F CA -0.696 57.212 58.000 -0.155 0.000 0.954 186 F CB 1.585 40.428 39.000 -0.262 0.000 1.337 186 F HN 0.735 nan 8.300 nan 0.000 0.474 187 T N -0.445 114.145 114.554 0.060 0.000 2.900 187 T HA 0.446 4.796 4.350 0.000 0.000 0.303 187 T C 0.121 174.889 174.700 0.113 0.000 1.142 187 T CA 0.113 62.197 62.100 -0.027 0.000 1.007 187 T CB 1.583 70.427 68.868 -0.040 0.000 1.156 187 T HN 1.069 nan 8.240 nan 0.000 0.490 188 T N -0.859 113.750 114.554 0.093 0.000 3.054 188 T HA 0.226 4.576 4.350 0.000 0.000 0.255 188 T C 1.335 176.073 174.700 0.063 0.000 1.035 188 T CA 1.147 63.317 62.100 0.117 0.000 0.941 188 T CB -0.416 68.551 68.868 0.165 0.000 1.026 188 T HN 1.491 nan 8.240 nan 0.000 0.533 189 T N -0.253 114.317 114.554 0.027 0.000 7.990 189 T HA -0.242 4.108 4.350 0.000 0.000 0.305 189 T C 0.994 175.673 174.700 -0.035 0.000 2.080 189 T CA 0.889 62.988 62.100 -0.002 0.000 3.423 189 T CB -2.335 66.537 68.868 0.005 0.000 1.630 189 T HN 0.497 nan 8.240 nan 0.000 0.911 190 I N 0.485 121.033 120.570 -0.038 0.000 2.927 190 I HA 0.309 4.479 4.170 0.000 0.000 0.268 190 I C 1.051 176.964 176.117 -0.339 0.000 1.153 190 I CA 0.241 61.448 61.300 -0.155 0.000 1.459 190 I CB 0.110 38.045 38.000 -0.108 0.000 1.149 190 I HN 0.387 nan 8.210 nan 0.000 0.443 191 H N 0.162 119.222 119.070 -0.016 0.000 2.637 191 H HA 0.449 5.005 4.556 0.000 0.000 0.363 191 H C -0.765 174.484 175.328 -0.132 0.000 1.131 191 H CA -0.767 55.253 56.048 -0.046 0.000 1.183 191 H CB 1.900 31.651 29.762 -0.018 0.000 1.637 191 H HN -0.168 nan 8.280 nan 0.000 0.531 192 K N 2.451 122.827 120.400 -0.040 0.000 2.376 192 K HA 0.526 4.846 4.320 0.000 0.000 0.257 192 K C -1.553 174.898 176.600 -0.248 0.000 0.939 192 K CA -0.685 55.491 56.287 -0.184 0.000 0.809 192 K CB 1.282 33.716 32.500 -0.110 0.000 1.121 192 K HN 0.349 nan 8.250 nan 0.000 0.425 193 V N 5.001 124.570 119.914 -0.576 0.000 2.357 193 V HA 0.274 4.394 4.120 0.000 0.000 0.284 193 V C -0.440 175.510 176.094 -0.241 0.000 1.018 193 V CA -0.996 61.027 62.300 -0.463 0.000 0.841 193 V CB 1.231 32.483 31.823 -0.951 0.000 0.991 193 V HN 0.793 nan 8.190 nan 0.000 0.437 194 N N 2.847 121.547 118.700 -0.000 0.000 2.473 194 N HA 0.524 5.264 4.740 0.000 0.000 0.291 194 N C -0.576 175.029 175.510 0.159 0.000 1.083 194 N CA -0.290 52.790 53.050 0.049 0.000 0.951 194 N CB 2.023 40.526 38.487 0.027 0.000 1.164 194 N HN 0.564 nan 8.380 nan 0.000 0.480 195 S N 1.187 116.964 115.700 0.129 0.000 2.521 195 S HA 0.737 5.207 4.470 0.000 0.000 0.295 195 S C -0.313 174.260 174.600 -0.045 0.000 1.098 195 S CA -0.737 57.502 58.200 0.065 0.000 0.999 195 S CB 1.517 64.926 63.200 0.349 0.000 1.034 195 S HN 0.671 nan 8.310 nan 0.000 0.483 196 M N 1.090 120.571 119.600 -0.199 0.000 2.732 196 M HA 0.818 5.298 4.480 0.000 0.000 0.272 196 M C -2.068 174.066 176.300 -0.276 0.000 1.203 196 M CA -0.866 54.339 55.300 -0.160 0.000 0.841 196 M CB 1.535 34.066 32.600 -0.114 0.000 1.685 196 M HN 0.333 nan 8.290 nan 0.000 0.492 197 V N 1.339 121.059 119.914 -0.323 0.000 2.638 197 V HA 0.975 5.095 4.120 0.000 0.000 0.306 197 V C -1.268 174.682 176.094 -0.241 0.000 1.052 197 V CA -0.180 61.800 62.300 -0.533 0.000 0.885 197 V CB 1.743 32.838 31.823 -1.213 0.000 0.999 197 V HN 1.342 nan 8.190 nan 0.000 0.424 198 A N 6.806 129.512 122.820 -0.191 0.000 2.271 198 A HA 0.849 5.169 4.320 0.000 0.000 0.317 198 A C -1.078 176.484 177.584 -0.037 0.000 1.245 198 A CA -0.433 51.544 52.037 -0.100 0.000 0.857 198 A CB 0.560 19.511 19.000 -0.081 0.000 1.175 198 A HN 1.440 nan 8.150 nan 0.000 0.512 199 Y N 0.450 120.675 120.300 -0.126 0.000 2.425 199 Y HA 0.683 5.234 4.550 0.000 0.000 0.344 199 Y C -0.235 175.643 175.900 -0.035 0.000 0.969 199 Y CA -1.233 56.818 58.100 -0.082 0.000 1.052 199 Y CB 1.387 39.793 38.460 -0.090 0.000 1.215 199 Y HN 0.603 nan 8.280 nan 0.000 0.451 200 K N 4.199 124.623 120.400 0.040 0.000 2.322 200 K HA 0.298 4.618 4.320 0.000 0.000 0.283 200 K C -0.651 175.970 176.600 0.035 0.000 1.042 200 K CA -0.563 55.717 56.287 -0.012 0.000 0.958 200 K CB 0.483 33.003 32.500 0.034 0.000 0.984 200 K HN 0.732 nan 8.250 nan 0.000 0.473 201 I N 7.080 127.628 120.570 -0.037 0.000 2.452 201 I HA 0.134 4.304 4.170 0.000 0.000 0.287 201 I C -1.826 174.315 176.117 0.040 0.000 1.079 201 I CA -2.513 58.800 61.300 0.021 0.000 1.387 201 I CB 0.159 38.144 38.000 -0.024 0.000 1.404 201 I HN 0.573 nan 8.210 nan 0.000 0.522 202 P HA 0.208 nan 4.420 nan 0.000 0.274 202 P C -0.274 177.046 177.300 0.035 0.000 1.260 202 P CA -0.361 62.770 63.100 0.051 0.000 0.793 202 P CB 0.684 32.419 31.700 0.059 0.000 1.048 203 V N 1.113 121.045 119.914 0.029 0.000 2.837 203 V HA 0.220 4.340 4.120 0.000 0.000 0.310 203 V C 0.629 176.736 176.094 0.021 0.000 1.059 203 V CA -0.511 61.801 62.300 0.021 0.000 1.004 203 V CB 0.997 32.831 31.823 0.018 0.000 1.045 203 V HN 0.428 nan 8.190 nan 0.000 0.465 204 N N 3.403 122.113 118.700 0.017 0.000 3.034 204 N HA 0.196 4.936 4.740 0.000 0.000 0.265 204 N C -0.642 174.876 175.510 0.014 0.000 1.166 204 N CA -0.229 52.831 53.050 0.016 0.000 1.081 204 N CB -0.050 38.445 38.487 0.014 0.000 1.378 204 N HN 0.859 nan 8.380 nan 0.000 0.520 205 D N 0.000 120.409 120.400 0.015 0.000 6.856 205 D HA 0.000 4.640 4.640 0.000 0.000 0.175 205 D CA 0.000 54.008 54.000 0.013 0.000 0.868 205 D CB 0.000 40.808 40.800 0.013 0.000 0.688 205 D HN 0.000 nan 8.370 nan 0.000 0.683