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 2zkt_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVLKRKGLLI ILDGLGDRPI KELNGLTPLE YANTPNMDKL AEIGILGQQD DATA SEQUENCE PIKPGQPAGS DTAHLSIFGY DPYETYRGRG FFEALGVGLD LSKDDLAFRV DATA SEQUENCE NFATLEXXXX XXXXXXXXXX EEAHEXXRAI QEEVDIGVDF IFKGXXXXXX DATA SEQUENCE XLVLKGMSXX XKVGDNDXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXLIRGAGT YPNIPMKFTE QWKVKAAGVI DATA SEQUENCE AVALVKGVAR AVGFDVYTPE GATGEYNTNE MAKAKKAVEL LKDYDFVFLH DATA SEQUENCE FKPTDAAGHD NKPKLKAELI ERADRMIGYI LDHVDLEEVV IAITGDHSTP DATA SEQUENCE CEVMNHSGDP VPLLIAGGGV RTDDTKRFGE REAMKGGLGR IRGHDIVPIM DATA SEQUENCE MDLMNRSEKF GA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 V N 2.827 122.751 119.914 0.016 0.000 2.465 2 V HA 0.370 4.488 4.120 -0.002 0.000 0.279 2 V C -0.299 175.808 176.094 0.020 0.000 1.045 2 V CA -0.540 61.770 62.300 0.017 0.000 0.938 2 V CB 1.211 33.046 31.823 0.019 0.000 0.986 2 V HN 0.366 nan 8.190 nan 0.000 0.467 3 L N 5.486 126.721 121.223 0.019 0.000 2.410 3 L HA 0.277 4.616 4.340 -0.002 0.000 0.273 3 L C 0.565 177.451 176.870 0.027 0.000 1.152 3 L CA 0.149 55.002 54.840 0.021 0.000 0.855 3 L CB 0.435 42.505 42.059 0.017 0.000 1.129 3 L HN 0.620 nan 8.230 nan 0.000 0.463 4 K N 3.678 124.098 120.400 0.033 0.000 2.090 4 K HA 0.575 4.894 4.320 -0.002 0.000 0.249 4 K C -0.551 176.075 176.600 0.042 0.000 0.995 4 K CA -0.713 55.599 56.287 0.042 0.000 0.914 4 K CB 1.376 33.907 32.500 0.052 0.000 1.057 4 K HN 0.518 nan 8.250 nan 0.000 0.462 5 R N 0.905 121.435 120.500 0.050 0.000 2.930 5 R HA 0.390 4.728 4.340 -0.002 0.000 0.257 5 R C -0.602 175.741 176.300 0.072 0.000 1.107 5 R CA -1.047 55.082 56.100 0.048 0.000 0.999 5 R CB 1.513 31.834 30.300 0.034 0.000 1.209 5 R HN 0.398 nan 8.270 nan 0.000 0.486 6 K N -0.200 120.239 120.400 0.065 0.000 2.106 6 K HA 0.526 4.845 4.320 -0.002 0.000 0.246 6 K C -0.099 176.540 176.600 0.065 0.000 0.987 6 K CA -0.697 55.644 56.287 0.089 0.000 0.904 6 K CB 1.549 34.091 32.500 0.070 0.000 1.071 6 K HN 0.694 nan 8.250 nan 0.000 0.453 7 G N 0.561 109.397 108.800 0.060 0.000 2.524 7 G HA2 0.592 4.551 3.960 -0.002 0.000 0.310 7 G HA3 0.592 4.551 3.960 -0.002 0.000 0.310 7 G C -1.953 172.725 174.900 -0.369 0.000 1.279 7 G CA -0.483 44.574 45.100 -0.071 0.000 0.974 7 G HN 0.333 nan 8.290 nan 0.000 0.484 8 L N 1.847 122.865 121.223 -0.342 0.000 2.441 8 L HA 0.719 5.058 4.340 -0.002 0.000 0.270 8 L C -1.612 175.091 176.870 -0.277 0.000 0.973 8 L CA -0.999 53.640 54.840 -0.335 0.000 0.842 8 L CB 1.820 43.776 42.059 -0.171 0.000 1.239 8 L HN 0.464 nan 8.230 nan 0.000 0.406 9 L N 6.527 127.585 121.223 -0.275 0.000 2.305 9 L HA 0.657 4.996 4.340 -0.002 0.000 0.284 9 L C -1.156 175.683 176.870 -0.051 0.000 1.013 9 L CA -0.101 54.709 54.840 -0.051 0.000 0.819 9 L CB 1.200 43.373 42.059 0.190 0.000 1.227 9 L HN 0.577 nan 8.230 nan 0.000 0.417 10 I N 6.286 126.808 120.570 -0.080 0.000 2.339 10 I HA 0.375 4.544 4.170 -0.002 0.000 0.290 10 I C -0.592 175.476 176.117 -0.081 0.000 0.994 10 I CA -0.507 60.712 61.300 -0.134 0.000 1.191 10 I CB 1.474 39.396 38.000 -0.131 0.000 1.343 10 I HN 0.397 nan 8.210 nan 0.000 0.458 11 I N 7.410 127.913 120.570 -0.113 0.000 2.339 11 I HA 0.274 4.443 4.170 -0.002 0.000 0.290 11 I C -0.472 175.589 176.117 -0.092 0.000 0.994 11 I CA -0.702 60.580 61.300 -0.031 0.000 1.191 11 I CB 1.530 39.635 38.000 0.175 0.000 1.343 11 I HN 0.320 nan 8.210 nan 0.000 0.458 12 L N 6.029 127.219 121.223 -0.055 0.000 2.287 12 L HA 0.294 4.633 4.340 -0.002 0.000 0.280 12 L C 0.560 177.380 176.870 -0.084 0.000 1.055 12 L CA -0.264 54.572 54.840 -0.007 0.000 0.863 12 L CB -0.007 42.075 42.059 0.038 0.000 1.245 12 L HN 0.433 nan 8.230 nan 0.000 0.432 13 D N 2.978 123.285 120.400 -0.155 0.000 2.583 13 D HA 0.016 4.655 4.640 -0.002 0.000 0.232 13 D C 1.238 177.421 176.300 -0.194 0.000 1.128 13 D CA 1.552 55.450 54.000 -0.171 0.000 0.859 13 D CB 0.859 41.627 40.800 -0.054 0.000 1.169 13 D HN 0.869 nan 8.370 nan 0.000 0.481 14 G N 3.397 111.927 108.800 -0.449 0.000 2.187 14 G HA2 -0.343 3.616 3.960 -0.002 0.000 0.261 14 G HA3 -0.343 3.616 3.960 -0.002 0.000 0.261 14 G C 1.151 175.964 174.900 -0.145 0.000 1.000 14 G CA 0.621 45.554 45.100 -0.279 0.000 0.718 14 G HN 0.543 nan 8.290 nan 0.000 0.519 15 L N 1.029 122.163 121.223 -0.148 0.000 2.030 15 L HA 0.076 4.415 4.340 -0.002 0.000 0.222 15 L C 2.193 178.997 176.870 -0.110 0.000 1.082 15 L CA 2.732 57.511 54.840 -0.102 0.000 0.785 15 L CB -1.013 40.985 42.059 -0.101 0.000 0.895 15 L HN 0.689 nan 8.230 nan 0.000 0.439 16 G N -0.741 107.991 108.800 -0.113 0.000 2.484 16 G HA2 0.292 4.251 3.960 -0.002 0.000 0.235 16 G HA3 0.292 4.251 3.960 -0.002 0.000 0.235 16 G C -0.503 174.357 174.900 -0.066 0.000 1.282 16 G CA 0.130 45.173 45.100 -0.094 0.000 0.857 16 G HN 0.450 nan 8.290 nan 0.000 0.571 17 D N -0.535 119.828 120.400 -0.063 0.000 3.103 17 D HA 0.411 5.050 4.640 -0.002 0.000 0.337 17 D C -0.354 175.921 176.300 -0.041 0.000 1.356 17 D CA -0.618 53.354 54.000 -0.047 0.000 0.951 17 D CB 1.361 42.132 40.800 -0.049 0.000 1.438 17 D HN 0.418 nan 8.370 nan 0.000 0.562 18 R N -0.215 120.264 120.500 -0.036 0.000 2.888 18 R HA 0.562 4.901 4.340 -0.002 0.000 0.266 18 R C -2.402 173.879 176.300 -0.033 0.000 1.020 18 R CA -1.633 54.449 56.100 -0.031 0.000 0.963 18 R CB 1.608 31.895 30.300 -0.023 0.000 1.197 18 R HN 0.123 nan 8.270 nan 0.000 0.481 19 P HA 0.044 nan 4.420 nan 0.000 0.265 19 P C -0.780 176.500 177.300 -0.034 0.000 1.193 19 P CA 0.549 63.633 63.100 -0.027 0.000 0.765 19 P CB 0.423 32.112 31.700 -0.019 0.000 0.823 20 I N 3.714 124.257 120.570 -0.045 0.000 2.389 20 I HA 0.186 4.355 4.170 -0.002 0.000 0.288 20 I C 1.360 177.439 176.117 -0.063 0.000 0.999 20 I CA -0.712 60.552 61.300 -0.060 0.000 1.129 20 I CB 1.782 39.729 38.000 -0.088 0.000 1.288 20 I HN 0.326 nan 8.210 nan 0.000 0.444 21 K N 4.542 124.912 120.400 -0.050 0.000 2.015 21 K HA -0.240 4.079 4.320 -0.002 0.000 0.216 21 K C 1.559 178.125 176.600 -0.057 0.000 1.052 21 K CA 2.169 58.431 56.287 -0.042 0.000 0.937 21 K CB -0.167 32.314 32.500 -0.032 0.000 0.719 21 K HN 0.722 nan 8.250 nan 0.000 0.446 22 E N 1.241 121.395 120.200 -0.078 0.000 2.331 22 E HA -0.173 4.176 4.350 -0.002 0.000 0.199 22 E C 1.171 177.675 176.600 -0.161 0.000 1.008 22 E CA 0.849 57.190 56.400 -0.099 0.000 0.843 22 E CB -0.261 29.376 29.700 -0.105 0.000 0.761 22 E HN 0.330 nan 8.360 nan 0.000 0.507 23 L N 1.201 122.308 121.223 -0.193 0.000 2.848 23 L HA 0.184 4.523 4.340 -0.002 0.000 0.240 23 L C -0.303 176.547 176.870 -0.033 0.000 1.232 23 L CA -0.391 54.277 54.840 -0.287 0.000 1.031 23 L CB -0.456 41.371 42.059 -0.388 0.000 1.338 23 L HN 0.057 nan 8.230 nan 0.000 0.509 24 N N 0.898 119.593 118.700 -0.008 0.000 2.741 24 N HA -0.213 4.526 4.740 -0.002 0.000 0.250 24 N C 1.097 176.620 175.510 0.022 0.000 1.115 24 N CA 1.081 54.150 53.050 0.031 0.000 0.724 24 N CB -1.451 37.085 38.487 0.082 0.000 1.090 24 N HN 0.663 nan 8.380 nan 0.000 0.558 25 G N -1.695 107.104 108.800 -0.001 0.000 2.176 25 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.253 25 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.253 25 G C 0.064 174.966 174.900 0.003 0.000 0.979 25 G CA 0.558 45.657 45.100 -0.002 0.000 0.641 25 G HN 0.420 nan 8.290 nan 0.000 0.530 26 L N 0.934 122.168 121.223 0.018 0.000 2.400 26 L HA 0.713 5.052 4.340 -0.002 0.000 0.264 26 L C 1.402 178.273 176.870 0.003 0.000 1.061 26 L CA -0.370 54.488 54.840 0.030 0.000 0.799 26 L CB 1.178 43.296 42.059 0.099 0.000 1.240 26 L HN 0.334 nan 8.230 nan 0.000 0.461 27 T N -3.313 111.240 114.554 -0.001 0.000 2.902 27 T HA 0.311 4.659 4.350 -0.002 0.000 0.280 27 T C -2.098 172.601 174.700 -0.001 0.000 0.992 27 T CA -1.833 60.252 62.100 -0.025 0.000 1.015 27 T CB 1.582 70.419 68.868 -0.050 0.000 1.044 27 T HN 0.285 nan 8.240 nan 0.000 0.520 28 P HA -0.061 nan 4.420 nan 0.000 0.216 28 P C 1.653 178.977 177.300 0.039 0.000 1.150 28 P CA 0.359 63.466 63.100 0.011 0.000 0.837 28 P CB -0.043 31.648 31.700 -0.016 0.000 0.786 29 L N 0.202 121.408 121.223 -0.030 0.000 2.093 29 L HA -0.140 4.199 4.340 -0.002 0.000 0.208 29 L C 1.884 178.724 176.870 -0.051 0.000 1.085 29 L CA 1.943 56.738 54.840 -0.076 0.000 0.755 29 L CB -1.215 40.718 42.059 -0.210 0.000 0.904 29 L HN -0.061 nan 8.230 nan 0.000 0.435 30 E N -1.753 118.429 120.200 -0.029 0.000 2.107 30 E HA -0.237 4.112 4.350 -0.002 0.000 0.191 30 E C 1.975 178.601 176.600 0.043 0.000 0.982 30 E CA 1.360 57.756 56.400 -0.007 0.000 0.809 30 E CB -0.343 29.355 29.700 -0.004 0.000 0.756 30 E HN 0.627 nan 8.360 nan 0.000 0.459 31 Y N 1.666 121.941 120.300 -0.043 0.000 2.263 31 Y HA 0.060 4.608 4.550 -0.002 0.000 0.292 31 Y C 0.908 176.793 175.900 -0.026 0.000 1.130 31 Y CA 0.487 58.569 58.100 -0.030 0.000 1.179 31 Y CB -0.026 38.416 38.460 -0.029 0.000 0.998 31 Y HN -0.113 nan 8.280 nan 0.000 0.532 32 A N 1.337 124.218 122.820 0.102 0.000 2.498 32 A HA 0.020 4.338 4.320 -0.002 0.000 0.239 32 A C -0.200 177.352 177.584 -0.054 0.000 1.068 32 A CA 0.037 52.091 52.037 0.028 0.000 0.766 32 A CB -0.307 18.727 19.000 0.056 0.000 1.003 32 A HN 0.563 nan 8.150 nan 0.000 0.497 33 N N 1.365 120.023 118.700 -0.070 0.000 2.415 33 N HA 0.220 4.959 4.740 -0.002 0.000 0.250 33 N C -0.052 175.439 175.510 -0.031 0.000 1.127 33 N CA 0.611 53.621 53.050 -0.067 0.000 0.945 33 N CB 0.208 38.651 38.487 -0.073 0.000 1.196 33 N HN 0.587 nan 8.380 nan 0.000 0.499 34 T N 1.975 116.519 114.554 -0.017 0.000 3.427 34 T HA 0.322 4.671 4.350 -0.002 0.000 0.306 34 T C -1.794 172.909 174.700 0.005 0.000 1.733 34 T CA -1.490 60.612 62.100 0.004 0.000 1.599 34 T CB 1.206 70.097 68.868 0.039 0.000 0.964 34 T HN 0.285 nan 8.240 nan 0.000 0.701 35 P HA -0.131 nan 4.420 nan 0.000 0.218 35 P C 1.127 178.417 177.300 -0.017 0.000 1.148 35 P CA 1.078 64.169 63.100 -0.014 0.000 0.822 35 P CB 0.247 31.934 31.700 -0.021 0.000 0.784 36 N N -0.354 118.334 118.700 -0.020 0.000 2.171 36 N HA -0.014 4.724 4.740 -0.002 0.000 0.184 36 N C 2.022 177.507 175.510 -0.042 0.000 1.021 36 N CA 1.204 54.235 53.050 -0.033 0.000 0.854 36 N CB -0.561 37.904 38.487 -0.036 0.000 0.994 36 N HN 0.239 nan 8.380 nan 0.000 0.426 37 M N 0.815 120.404 119.600 -0.018 0.000 2.200 37 M HA -0.098 4.381 4.480 -0.002 0.000 0.265 37 M C 1.118 177.407 176.300 -0.018 0.000 1.066 37 M CA 1.173 56.454 55.300 -0.031 0.000 1.127 37 M CB -0.203 32.467 32.600 0.116 0.000 1.379 37 M HN -0.065 nan 8.290 nan 0.000 0.420 38 D N 0.659 121.079 120.400 0.033 0.000 2.123 38 D HA -0.173 4.466 4.640 -0.002 0.000 0.196 38 D C 1.813 178.106 176.300 -0.012 0.000 0.992 38 D CA 1.198 55.217 54.000 0.032 0.000 0.833 38 D CB -0.354 40.462 40.800 0.026 0.000 0.954 38 D HN 0.327 nan 8.370 nan 0.000 0.455 39 K N 0.622 121.005 120.400 -0.027 0.000 2.032 39 K HA -0.116 4.203 4.320 -0.002 0.000 0.209 39 K C 2.245 178.810 176.600 -0.058 0.000 1.048 39 K CA 0.808 57.072 56.287 -0.039 0.000 0.927 39 K CB -0.223 32.252 32.500 -0.042 0.000 0.712 39 K HN 0.121 nan 8.250 nan 0.000 0.441 40 L N 0.536 121.708 121.223 -0.084 0.000 2.083 40 L HA -0.152 4.186 4.340 -0.002 0.000 0.209 40 L C 2.668 179.462 176.870 -0.126 0.000 1.083 40 L CA 1.140 55.911 54.840 -0.115 0.000 0.752 40 L CB -0.507 41.456 42.059 -0.160 0.000 0.899 40 L HN 0.306 nan 8.230 nan 0.000 0.433 41 A N -0.533 122.211 122.820 -0.127 0.000 1.902 41 A HA -0.229 4.090 4.320 -0.002 0.000 0.217 41 A C 2.324 179.877 177.584 -0.051 0.000 1.181 41 A CA 1.592 53.569 52.037 -0.099 0.000 0.623 41 A CB -0.459 18.525 19.000 -0.027 0.000 0.818 41 A HN 0.353 nan 8.150 nan 0.000 0.443 42 E N 0.516 120.694 120.200 -0.037 0.000 2.085 42 E HA -0.181 4.168 4.350 -0.002 0.000 0.194 42 E C 1.890 178.470 176.600 -0.033 0.000 0.994 42 E CA 1.745 58.129 56.400 -0.026 0.000 0.801 42 E CB -0.255 29.432 29.700 -0.022 0.000 0.743 42 E HN 0.799 nan 8.360 nan 0.000 0.453 43 I N -3.006 117.538 120.570 -0.044 0.000 3.419 43 I HA 0.250 4.419 4.170 -0.002 0.000 0.286 43 I C 1.412 177.501 176.117 -0.046 0.000 1.268 43 I CA 0.373 61.648 61.300 -0.042 0.000 1.414 43 I CB 0.007 37.980 38.000 -0.045 0.000 1.074 43 I HN -0.109 nan 8.210 nan 0.000 0.457 44 G N 1.675 110.440 108.800 -0.059 0.000 2.945 44 G HA2 0.626 4.585 3.960 -0.002 0.000 0.156 44 G HA3 0.626 4.585 3.960 -0.002 0.000 0.156 44 G C -0.722 174.148 174.900 -0.050 0.000 1.375 44 G CA -0.533 44.529 45.100 -0.063 0.000 1.039 44 G HN 0.179 nan 8.290 nan 0.000 0.586 45 I N -1.039 119.497 120.570 -0.056 0.000 2.802 45 I HA 0.564 4.732 4.170 -0.002 0.000 0.298 45 I C -1.576 174.518 176.117 -0.038 0.000 1.176 45 I CA -0.801 60.478 61.300 -0.035 0.000 1.025 45 I CB 2.133 40.118 38.000 -0.024 0.000 1.243 45 I HN 0.249 nan 8.210 nan 0.000 0.424 46 L N 5.122 126.341 121.223 -0.008 0.000 2.286 46 L HA 1.030 5.369 4.340 -0.002 0.000 0.265 46 L C 0.178 177.066 176.870 0.030 0.000 1.012 46 L CA -0.319 54.535 54.840 0.023 0.000 0.818 46 L CB 1.806 43.906 42.059 0.068 0.000 1.337 46 L HN 0.775 nan 8.230 nan 0.000 0.438 47 G N -0.316 108.516 108.800 0.054 0.000 2.441 47 G HA2 0.515 4.474 3.960 -0.002 0.000 0.294 47 G HA3 0.515 4.474 3.960 -0.002 0.000 0.294 47 G C -2.095 172.833 174.900 0.047 0.000 1.393 47 G CA -0.649 44.473 45.100 0.037 0.000 0.796 47 G HN 0.393 nan 8.290 nan 0.000 0.494 48 Q N -0.774 119.040 119.800 0.023 0.000 2.348 48 Q HA 0.615 4.954 4.340 -0.002 0.000 0.271 48 Q C -0.947 175.050 176.000 -0.004 0.000 1.067 48 Q CA -0.968 54.843 55.803 0.013 0.000 0.839 48 Q CB 2.383 31.122 28.738 0.002 0.000 1.354 48 Q HN 0.671 nan 8.270 nan 0.000 0.447 49 Q N -0.331 119.460 119.800 -0.015 0.000 2.331 49 Q HA 0.445 4.783 4.340 -0.002 0.000 0.272 49 Q C -1.571 174.403 176.000 -0.042 0.000 1.062 49 Q CA -0.786 54.995 55.803 -0.037 0.000 0.806 49 Q CB 1.913 30.624 28.738 -0.045 0.000 1.312 49 Q HN 0.307 nan 8.270 nan 0.000 0.431 50 D N 4.368 124.737 120.400 -0.051 0.000 2.359 50 D HA 0.162 4.801 4.640 -0.002 0.000 0.230 50 D C -1.742 174.525 176.300 -0.055 0.000 1.118 50 D CA -1.550 52.427 54.000 -0.039 0.000 0.844 50 D CB 1.639 42.424 40.800 -0.025 0.000 1.059 50 D HN 0.406 nan 8.370 nan 0.000 0.493 51 P HA -0.166 nan 4.420 nan 0.000 0.217 51 P C 1.160 178.436 177.300 -0.041 0.000 1.162 51 P CA 1.333 64.400 63.100 -0.054 0.000 0.901 51 P CB 0.567 32.246 31.700 -0.034 0.000 0.793 52 I N -3.142 117.415 120.570 -0.021 0.000 3.345 52 I HA 0.147 4.316 4.170 -0.002 0.000 0.258 52 I C 0.755 176.902 176.117 0.050 0.000 1.134 52 I CA 0.217 61.521 61.300 0.006 0.000 1.457 52 I CB 0.263 38.250 38.000 -0.023 0.000 1.425 52 I HN -0.068 nan 8.210 nan 0.000 0.461 53 K N 0.320 120.747 120.400 0.045 0.000 2.685 53 K HA 0.374 4.692 4.320 -0.002 0.000 0.290 53 K C -3.072 173.550 176.600 0.037 0.000 1.018 53 K CA -1.518 54.800 56.287 0.051 0.000 0.860 53 K CB 0.759 33.315 32.500 0.093 0.000 1.498 53 K HN -0.337 nan 8.250 nan 0.000 0.390 54 P HA -0.016 nan 4.420 nan 0.000 0.258 54 P C 0.569 177.886 177.300 0.027 0.000 1.172 54 P CA 2.079 65.192 63.100 0.022 0.000 0.762 54 P CB 0.258 31.970 31.700 0.020 0.000 0.764 55 G N 1.996 110.810 108.800 0.022 0.000 2.162 55 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.260 55 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.260 55 G C 0.182 175.102 174.900 0.033 0.000 0.976 55 G CA -0.079 45.036 45.100 0.025 0.000 0.655 55 G HN 0.615 nan 8.290 nan 0.000 0.533 56 Q N 0.993 120.816 119.800 0.039 0.000 2.398 56 Q HA 0.585 4.924 4.340 -0.002 0.000 0.251 56 Q C -2.443 173.578 176.000 0.035 0.000 0.999 56 Q CA -2.334 53.499 55.803 0.050 0.000 0.874 56 Q CB 1.294 30.079 28.738 0.077 0.000 1.215 56 Q HN 0.242 nan 8.270 nan 0.000 0.470 57 P HA 0.273 nan 4.420 nan 0.000 0.271 57 P C -1.512 175.796 177.300 0.014 0.000 1.216 57 P CA -0.046 63.071 63.100 0.028 0.000 0.771 57 P CB 1.135 32.855 31.700 0.034 0.000 0.864 58 A N 2.850 125.670 122.820 -0.001 0.000 2.365 58 A HA 0.719 5.038 4.320 -0.002 0.000 0.318 58 A C 0.384 177.979 177.584 0.018 0.000 1.091 58 A CA -0.491 51.531 52.037 -0.025 0.000 0.763 58 A CB 1.112 20.086 19.000 -0.043 0.000 1.248 58 A HN 0.564 nan 8.150 nan 0.000 0.442 59 G N -0.067 108.731 108.800 -0.004 0.000 2.634 59 G HA2 0.371 4.330 3.960 -0.002 0.000 0.255 59 G HA3 0.371 4.330 3.960 -0.002 0.000 0.255 59 G C 1.071 176.046 174.900 0.126 0.000 1.205 59 G CA 0.507 45.648 45.100 0.068 0.000 0.884 59 G HN 0.848 nan 8.290 nan 0.000 0.549 60 S N -0.246 115.613 115.700 0.264 0.000 2.400 60 S HA -0.172 4.296 4.470 -0.002 0.000 0.232 60 S C 2.089 176.827 174.600 0.231 0.000 1.025 60 S CA 2.116 60.525 58.200 0.349 0.000 0.993 60 S CB -0.288 63.121 63.200 0.348 0.000 0.808 60 S HN 0.757 nan 8.310 nan 0.000 0.478 61 D N 0.563 120.989 120.400 0.044 0.000 2.120 61 D HA -0.084 4.555 4.640 -0.002 0.000 0.202 61 D C 2.097 178.272 176.300 -0.209 0.000 0.972 61 D CA 1.838 55.764 54.000 -0.123 0.000 0.837 61 D CB -1.543 39.205 40.800 -0.086 0.000 0.989 61 D HN 0.537 nan 8.370 nan 0.000 0.469 62 T N -1.084 113.272 114.554 -0.331 0.000 2.788 62 T HA 0.036 4.384 4.350 -0.002 0.000 0.268 62 T C 2.210 176.814 174.700 -0.159 0.000 1.044 62 T CA 1.544 63.419 62.100 -0.375 0.000 1.139 62 T CB -0.716 67.847 68.868 -0.508 0.000 0.867 62 T HN 0.263 nan 8.240 nan 0.000 0.454 63 A N 1.518 124.293 122.820 -0.075 0.000 1.902 63 A HA -0.120 4.198 4.320 -0.002 0.000 0.217 63 A C 2.128 179.636 177.584 -0.126 0.000 1.181 63 A CA 1.793 53.794 52.037 -0.060 0.000 0.623 63 A CB -1.056 17.963 19.000 0.032 0.000 0.818 63 A HN 0.691 nan 8.150 nan 0.000 0.443 64 H N -0.717 118.291 119.070 -0.103 0.000 2.462 64 H HA 0.143 4.697 4.556 -0.003 0.000 0.292 64 H C 1.845 177.156 175.328 -0.028 0.000 1.049 64 H CA 1.182 57.119 56.048 -0.185 0.000 1.334 64 H CB -0.094 29.584 29.762 -0.141 0.000 1.404 64 H HN 0.377 nan 8.280 nan 0.000 0.544 65 L N -0.587 120.710 121.223 0.124 0.000 2.083 65 L HA -0.197 4.141 4.340 -0.002 0.000 0.209 65 L C 2.330 179.368 176.870 0.280 0.000 1.083 65 L CA 1.092 56.073 54.840 0.235 0.000 0.752 65 L CB -0.265 41.852 42.059 0.096 0.000 0.899 65 L HN 0.225 nan 8.230 nan 0.000 0.433 66 S N -0.056 115.707 115.700 0.105 0.000 2.345 66 S HA -0.113 4.356 4.470 -0.002 0.000 0.220 66 S C 1.939 176.583 174.600 0.073 0.000 1.031 66 S CA 1.005 59.268 58.200 0.106 0.000 0.996 66 S CB -0.145 63.069 63.200 0.024 0.000 0.882 66 S HN 0.223 nan 8.310 nan 0.000 0.445 67 I N 0.858 121.372 120.570 -0.093 0.000 2.335 67 I HA -0.131 4.038 4.170 -0.002 0.000 0.251 67 I C 1.349 177.374 176.117 -0.152 0.000 1.129 67 I CA 1.380 62.552 61.300 -0.214 0.000 1.402 67 I CB -1.338 36.367 38.000 -0.493 0.000 1.069 67 I HN 0.215 nan 8.210 nan 0.000 0.424 68 F N 1.054 121.058 119.950 0.091 0.000 2.769 68 F HA 0.281 4.807 4.527 -0.003 0.000 0.304 68 F C 1.858 177.753 175.800 0.159 0.000 1.158 68 F CA 0.480 58.589 58.000 0.182 0.000 1.398 68 F CB -0.703 38.445 39.000 0.246 0.000 1.094 68 F HN 0.285 nan 8.300 nan 0.000 0.553 69 G N -1.286 107.636 108.800 0.204 0.000 2.157 69 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.248 69 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.248 69 G C 0.049 174.871 174.900 -0.131 0.000 0.979 69 G CA -0.275 44.861 45.100 0.060 0.000 0.650 69 G HN 0.319 nan 8.290 nan 0.000 0.529 70 Y N 0.053 120.480 120.300 0.212 0.000 2.496 70 Y HA 0.601 5.149 4.550 -0.003 0.000 0.325 70 Y C 0.511 176.449 175.900 0.063 0.000 1.271 70 Y CA -0.784 57.388 58.100 0.121 0.000 1.368 70 Y CB 0.825 39.370 38.460 0.143 0.000 1.415 70 Y HN 0.090 nan 8.280 nan 0.000 0.527 71 D N 0.689 121.222 120.400 0.222 0.000 2.392 71 D HA 0.320 4.959 4.640 -0.002 0.000 0.228 71 D C -2.187 174.177 176.300 0.107 0.000 1.074 71 D CA -2.295 51.776 54.000 0.117 0.000 0.838 71 D CB 1.532 42.384 40.800 0.087 0.000 1.067 71 D HN 0.048 nan 8.370 nan 0.000 0.511 72 P HA -0.242 nan 4.420 nan 0.000 0.214 72 P C 0.800 178.071 177.300 -0.049 0.000 1.172 72 P CA 1.461 64.483 63.100 -0.129 0.000 0.925 72 P CB -0.065 31.387 31.700 -0.414 0.000 0.793 73 Y N -0.310 120.060 120.300 0.117 0.000 2.207 73 Y HA -0.183 4.366 4.550 -0.002 0.000 0.287 73 Y C 2.632 178.597 175.900 0.109 0.000 1.156 73 Y CA 1.310 59.480 58.100 0.117 0.000 1.182 73 Y CB -1.188 37.322 38.460 0.082 0.000 0.979 73 Y HN 0.144 nan 8.280 nan 0.000 0.521 74 E N -0.187 120.151 120.200 0.230 0.000 2.158 74 E HA -0.132 4.217 4.350 -0.002 0.000 0.191 74 E C 1.854 178.522 176.600 0.113 0.000 0.982 74 E CA 1.604 58.093 56.400 0.148 0.000 0.823 74 E CB 0.078 29.848 29.700 0.116 0.000 0.766 74 E HN 0.578 nan 8.360 nan 0.000 0.468 75 T N -2.042 112.588 114.554 0.127 0.000 3.031 75 T HA -0.053 4.296 4.350 -0.002 0.000 0.254 75 T C 0.801 175.593 174.700 0.154 0.000 1.060 75 T CA -0.264 61.891 62.100 0.092 0.000 1.135 75 T CB -0.482 68.419 68.868 0.054 0.000 0.896 75 T HN 0.086 nan 8.240 nan 0.000 0.472 76 Y N 3.180 123.524 120.300 0.073 0.000 2.632 76 Y HA 0.348 4.896 4.550 -0.003 0.000 0.329 76 Y C 0.724 176.662 175.900 0.063 0.000 1.174 76 Y CA -0.968 57.203 58.100 0.118 0.000 1.469 76 Y CB 0.320 38.841 38.460 0.102 0.000 1.242 76 Y HN -0.016 nan 8.280 nan 0.000 0.540 77 R N 4.135 124.391 120.500 -0.407 0.000 2.668 77 R HA 0.346 4.685 4.340 -0.002 0.000 0.435 77 R C -0.221 175.724 176.300 -0.593 0.000 1.059 77 R CA 0.226 56.069 56.100 -0.429 0.000 1.073 77 R CB 0.241 30.349 30.300 -0.320 0.000 1.401 77 R HN 0.938 nan 8.270 nan 0.000 0.590 78 G N 0.579 108.739 108.800 -1.067 0.000 2.539 78 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.686 78 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.686 78 G C 0.045 174.737 174.900 -0.347 0.000 1.258 78 G CA -0.357 44.345 45.100 -0.663 0.000 0.846 78 G HN 0.200 nan 8.290 nan 0.000 0.647 79 R N 0.265 120.777 120.500 0.020 0.000 2.075 79 R HA 0.045 4.383 4.340 -0.002 0.000 0.226 79 R C 2.795 179.177 176.300 0.136 0.000 1.114 79 R CA 2.111 58.372 56.100 0.268 0.000 0.972 79 R CB -0.787 29.668 30.300 0.257 0.000 0.869 79 R HN 1.044 nan 8.270 nan 0.000 0.437 80 G N 0.882 109.671 108.800 -0.019 0.000 2.574 80 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.220 80 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.220 80 G C 1.253 176.093 174.900 -0.101 0.000 1.173 80 G CA 1.034 46.082 45.100 -0.087 0.000 0.772 80 G HN 0.374 nan 8.290 nan 0.000 0.585 81 F N 0.634 120.395 119.950 -0.314 0.000 2.069 81 F HA -0.040 4.488 4.527 0.000 0.000 0.298 81 F C 2.467 178.102 175.800 -0.275 0.000 1.113 81 F CA 1.641 59.424 58.000 -0.361 0.000 1.214 81 F CB -0.268 38.394 39.000 -0.564 0.000 0.978 81 F HN 0.129 nan 8.300 nan 0.000 0.474 82 F N 0.379 120.413 119.950 0.139 0.000 2.161 82 F HA -0.183 4.342 4.527 -0.003 0.000 0.300 82 F C 2.424 178.210 175.800 -0.023 0.000 1.089 82 F CA 1.563 59.602 58.000 0.065 0.000 1.282 82 F CB -1.223 37.829 39.000 0.086 0.000 1.010 82 F HN -0.020 nan 8.300 nan 0.000 0.485 83 E N 0.371 120.652 120.200 0.135 0.000 2.051 83 E HA -0.154 4.195 4.350 -0.002 0.000 0.192 83 E C 2.303 178.882 176.600 -0.036 0.000 0.991 83 E CA 1.369 57.797 56.400 0.047 0.000 0.799 83 E CB -0.461 29.260 29.700 0.034 0.000 0.748 83 E HN 0.233 nan 8.360 nan 0.000 0.449 84 A N 0.111 122.853 122.820 -0.130 0.000 1.933 84 A HA -0.120 4.198 4.320 -0.002 0.000 0.218 84 A C 2.235 179.700 177.584 -0.199 0.000 1.175 84 A CA 1.157 53.071 52.037 -0.204 0.000 0.628 84 A CB -0.623 18.161 19.000 -0.361 0.000 0.814 84 A HN 0.310 nan 8.150 nan 0.000 0.444 85 L N -0.794 120.305 121.223 -0.206 0.000 2.141 85 L HA -0.086 4.253 4.340 -0.002 0.000 0.209 85 L C 2.646 179.492 176.870 -0.039 0.000 1.094 85 L CA 0.851 55.622 54.840 -0.116 0.000 0.763 85 L CB -0.484 41.562 42.059 -0.022 0.000 0.908 85 L HN 0.501 nan 8.230 nan 0.000 0.437 86 G N -0.491 108.300 108.800 -0.015 0.000 2.534 86 G HA2 -0.118 3.841 3.960 -0.002 0.000 0.217 86 G HA3 -0.118 3.841 3.960 -0.002 0.000 0.217 86 G C 1.326 176.216 174.900 -0.015 0.000 1.128 86 G CA 0.879 45.975 45.100 -0.008 0.000 0.784 86 G HN 0.370 nan 8.290 nan 0.000 0.542 87 V N -3.030 116.868 119.914 -0.026 0.000 3.596 87 V HA 0.590 4.709 4.120 -0.002 0.000 0.289 87 V C 1.614 177.699 176.094 -0.015 0.000 1.336 87 V CA 0.477 62.768 62.300 -0.016 0.000 1.137 87 V CB -0.395 31.419 31.823 -0.016 0.000 0.966 87 V HN 0.845 nan 8.190 nan 0.000 0.428 88 G N 0.450 109.235 108.800 -0.025 0.000 2.176 88 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.232 88 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.232 88 G C 0.017 174.901 174.900 -0.026 0.000 0.986 88 G CA 0.181 45.269 45.100 -0.019 0.000 0.643 88 G HN 0.529 nan 8.290 nan 0.000 0.522 89 L N 0.858 122.052 121.223 -0.048 0.000 2.476 89 L HA 0.396 4.735 4.340 -0.002 0.000 0.264 89 L C -0.181 176.647 176.870 -0.070 0.000 1.224 89 L CA -0.011 54.794 54.840 -0.059 0.000 0.821 89 L CB 0.342 42.344 42.059 -0.095 0.000 1.101 89 L HN 0.059 nan 8.230 nan 0.000 0.488 90 D N 2.642 123.012 120.400 -0.049 0.000 2.446 90 D HA 0.401 5.040 4.640 -0.002 0.000 0.251 90 D C -0.681 175.606 176.300 -0.021 0.000 1.137 90 D CA -0.380 53.608 54.000 -0.021 0.000 0.890 90 D CB 1.774 42.580 40.800 0.009 0.000 1.071 90 D HN 0.059 nan 8.370 nan 0.000 0.528 91 L N 1.286 122.479 121.223 -0.049 0.000 2.375 91 L HA 0.386 4.725 4.340 -0.002 0.000 0.268 91 L C 1.009 177.996 176.870 0.194 0.000 1.058 91 L CA -0.412 54.427 54.840 -0.002 0.000 0.803 91 L CB 1.310 43.209 42.059 -0.266 0.000 1.212 91 L HN 0.249 nan 8.230 nan 0.000 0.451 92 S N -0.480 115.301 115.700 0.134 0.000 2.621 92 S HA 0.457 4.926 4.470 -0.002 0.000 0.302 92 S C 0.709 175.286 174.600 -0.039 0.000 1.093 92 S CA -0.880 57.333 58.200 0.020 0.000 1.017 92 S CB 1.329 64.509 63.200 -0.034 0.000 1.077 92 S HN 0.543 nan 8.310 nan 0.000 0.517 93 K N 0.863 121.040 120.400 -0.371 0.000 2.189 93 K HA -0.197 4.122 4.320 -0.002 0.000 0.207 93 K C 1.117 177.625 176.600 -0.153 0.000 1.046 93 K CA 2.032 58.054 56.287 -0.442 0.000 0.928 93 K CB -0.419 31.787 32.500 -0.492 0.000 0.720 93 K HN 0.829 nan 8.250 nan 0.000 0.458 94 D N 0.292 120.638 120.400 -0.089 0.000 2.339 94 D HA -0.029 4.610 4.640 -0.002 0.000 0.217 94 D C -0.180 176.118 176.300 -0.002 0.000 1.050 94 D CA 0.137 54.110 54.000 -0.044 0.000 0.856 94 D CB -0.041 40.733 40.800 -0.043 0.000 0.922 94 D HN -0.018 nan 8.370 nan 0.000 0.518 95 D N 0.906 121.333 120.400 0.045 0.000 2.313 95 D HA 0.304 4.943 4.640 -0.002 0.000 0.247 95 D C -0.353 175.976 176.300 0.049 0.000 1.094 95 D CA -0.440 53.596 54.000 0.060 0.000 0.925 95 D CB 2.023 42.872 40.800 0.082 0.000 1.188 95 D HN 0.055 nan 8.370 nan 0.000 0.430 96 L N 1.394 122.605 121.223 -0.021 0.000 2.342 96 L HA 0.538 4.877 4.340 -0.002 0.000 0.276 96 L C -0.723 175.959 176.870 -0.314 0.000 0.997 96 L CA -0.478 54.262 54.840 -0.167 0.000 0.838 96 L CB 1.118 43.100 42.059 -0.128 0.000 1.224 96 L HN 0.413 nan 8.230 nan 0.000 0.416 97 A N 3.993 126.582 122.820 -0.384 0.000 2.282 97 A HA 0.875 5.194 4.320 -0.002 0.000 0.319 97 A C -1.165 176.009 177.584 -0.683 0.000 1.121 97 A CA -0.244 51.571 52.037 -0.369 0.000 0.836 97 A CB 0.538 19.379 19.000 -0.265 0.000 1.146 97 A HN 0.567 nan 8.150 nan 0.000 0.494 98 F N -0.360 119.550 119.950 -0.067 0.000 2.626 98 F HA 0.555 5.081 4.527 -0.002 0.000 0.311 98 F C 0.271 176.032 175.800 -0.064 0.000 1.088 98 F CA -0.713 57.253 58.000 -0.058 0.000 0.949 98 F CB 1.623 40.581 39.000 -0.070 0.000 1.322 98 F HN 0.476 nan 8.300 nan 0.000 0.461 99 R N 1.807 122.410 120.500 0.172 0.000 2.265 99 R HA 0.727 5.065 4.340 -0.002 0.000 0.319 99 R C -1.691 174.624 176.300 0.025 0.000 1.006 99 R CA -0.362 55.779 56.100 0.068 0.000 0.880 99 R CB 1.277 31.616 30.300 0.064 0.000 1.077 99 R HN 0.536 nan 8.270 nan 0.000 0.454 100 V N 4.192 124.077 119.914 -0.048 0.000 2.680 100 V HA 0.420 4.538 4.120 -0.002 0.000 0.309 100 V C -0.403 175.597 176.094 -0.157 0.000 1.052 100 V CA -0.980 61.239 62.300 -0.136 0.000 0.908 100 V CB 2.165 33.846 31.823 -0.236 0.000 1.001 100 V HN 0.678 nan 8.190 nan 0.000 0.431 101 N N 1.725 120.329 118.700 -0.159 0.000 2.346 101 N HA 0.567 5.306 4.740 -0.002 0.000 0.289 101 N C -1.208 174.241 175.510 -0.102 0.000 1.027 101 N CA -0.410 52.584 53.050 -0.094 0.000 0.864 101 N CB 1.324 39.798 38.487 -0.021 0.000 1.370 101 N HN 0.467 nan 8.380 nan 0.000 0.481 102 F N 1.960 121.905 119.950 -0.008 0.000 2.472 102 F HA 0.537 5.063 4.527 -0.001 0.000 0.364 102 F C 0.914 176.703 175.800 -0.017 0.000 1.090 102 F CA -0.168 57.824 58.000 -0.015 0.000 1.188 102 F CB 0.331 39.319 39.000 -0.020 0.000 1.105 102 F HN 0.411 nan 8.300 nan 0.000 0.536 103 A N 2.268 125.196 122.820 0.180 0.000 2.532 103 A HA 0.807 5.126 4.320 -0.002 0.000 0.290 103 A C -0.747 176.883 177.584 0.077 0.000 1.143 103 A CA -0.757 51.344 52.037 0.107 0.000 0.728 103 A CB 1.031 20.087 19.000 0.094 0.000 1.317 103 A HN 0.476 nan 8.150 nan 0.000 0.414 104 T N 1.219 115.808 114.554 0.060 0.000 2.767 104 T HA 0.519 4.868 4.350 -0.002 0.000 0.288 104 T C -0.643 174.091 174.700 0.057 0.000 0.963 104 T CA -0.024 62.102 62.100 0.044 0.000 1.019 104 T CB 0.650 69.538 68.868 0.034 0.000 0.923 104 T HN 0.538 nan 8.240 nan 0.000 0.468 105 L N 2.978 124.226 121.223 0.041 0.000 2.334 105 L HA 0.773 5.112 4.340 -0.002 0.000 0.276 105 L C -0.202 176.685 176.870 0.027 0.000 1.014 105 L CA -0.244 54.616 54.840 0.034 0.000 0.815 105 L CB 1.641 43.717 42.059 0.028 0.000 1.268 105 L HN 0.794 nan 8.230 nan 0.000 0.428 122 E N 3.851 124.063 120.200 0.021 0.000 2.028 122 E HA 0.358 4.707 4.350 -0.002 0.000 0.266 122 E C 0.068 176.694 176.600 0.042 0.000 0.962 122 E CA 0.353 56.772 56.400 0.032 0.000 0.784 122 E CB 1.235 30.951 29.700 0.027 0.000 1.114 122 E HN 0.632 nan 8.360 nan 0.000 0.414 123 A N 4.322 127.177 122.820 0.058 0.000 1.898 123 A HA -0.084 4.235 4.320 -0.002 0.000 0.214 123 A C 0.819 178.467 177.584 0.108 0.000 1.183 123 A CA 1.013 53.090 52.037 0.066 0.000 0.622 123 A CB 0.088 19.130 19.000 0.070 0.000 0.824 123 A HN 0.632 nan 8.150 nan 0.000 0.444 124 H N -0.024 119.054 119.070 0.012 0.000 3.017 124 H HA 0.341 4.895 4.556 -0.002 0.000 0.340 124 H C -0.874 174.467 175.328 0.021 0.000 1.014 124 H CA -0.722 55.334 56.048 0.014 0.000 1.341 124 H CB 0.951 30.721 29.762 0.013 0.000 1.739 124 H HN 0.621 nan 8.280 nan 0.000 0.506 129 A N 0.923 123.707 122.820 -0.061 0.000 2.520 129 A HA 0.276 4.594 4.320 -0.002 0.000 0.235 129 A C 0.519 178.074 177.584 -0.047 0.000 1.065 129 A CA 0.063 52.053 52.037 -0.077 0.000 0.764 129 A CB -0.016 18.903 19.000 -0.136 0.000 1.002 129 A HN 0.370 nan 8.150 nan 0.000 0.502 130 I N 1.392 121.932 120.570 -0.050 0.000 2.813 130 I HA -0.085 4.084 4.170 -0.002 0.000 0.287 130 I C 1.782 177.884 176.117 -0.025 0.000 1.196 130 I CA 0.164 61.445 61.300 -0.030 0.000 1.421 130 I CB 0.286 38.267 38.000 -0.032 0.000 1.365 130 I HN 0.953 nan 8.210 nan 0.000 0.591 131 Q N 3.031 122.828 119.800 -0.005 0.000 2.077 131 Q HA -0.257 4.082 4.340 -0.002 0.000 0.206 131 Q C 1.620 177.623 176.000 0.006 0.000 0.989 131 Q CA 2.146 57.955 55.803 0.011 0.000 0.853 131 Q CB 0.143 28.890 28.738 0.015 0.000 0.907 131 Q HN 0.628 nan 8.270 nan 0.000 0.418 132 E N 0.321 120.518 120.200 -0.004 0.000 2.153 132 E HA -0.168 4.180 4.350 -0.002 0.000 0.194 132 E C 1.615 178.200 176.600 -0.025 0.000 0.988 132 E CA 1.142 57.538 56.400 -0.006 0.000 0.811 132 E CB -0.017 29.679 29.700 -0.008 0.000 0.746 132 E HN 0.419 nan 8.360 nan 0.000 0.466 133 E N -0.018 120.150 120.200 -0.053 0.000 2.152 133 E HA -0.092 4.257 4.350 -0.002 0.000 0.192 133 E C 1.955 178.464 176.600 -0.152 0.000 0.983 133 E CA 0.816 57.156 56.400 -0.100 0.000 0.818 133 E CB 0.134 29.761 29.700 -0.121 0.000 0.758 133 E HN 0.089 nan 8.360 nan 0.000 0.467 134 V N 1.930 121.772 119.914 -0.120 0.000 2.358 134 V HA -0.234 3.885 4.120 -0.002 0.000 0.246 134 V C 2.241 178.369 176.094 0.056 0.000 1.047 134 V CA 1.943 64.180 62.300 -0.105 0.000 1.035 134 V CB -0.408 31.466 31.823 0.086 0.000 0.658 134 V HN 0.349 nan 8.190 nan 0.000 0.452 135 D N 0.115 120.553 120.400 0.063 0.000 2.117 135 D HA -0.164 4.475 4.640 -0.002 0.000 0.198 135 D C 2.154 178.506 176.300 0.087 0.000 0.982 135 D CA 1.234 55.290 54.000 0.094 0.000 0.828 135 D CB 0.080 40.920 40.800 0.066 0.000 0.967 135 D HN 0.294 nan 8.370 nan 0.000 0.464 136 I N 1.526 122.118 120.570 0.036 0.000 2.179 136 I HA -0.166 4.003 4.170 -0.002 0.000 0.242 136 I C 2.738 178.896 176.117 0.069 0.000 1.088 136 I CA 1.395 62.717 61.300 0.037 0.000 1.357 136 I CB -1.632 36.360 38.000 -0.014 0.000 1.051 136 I HN 0.106 nan 8.210 nan 0.000 0.409 137 G N 0.233 109.033 108.800 0.001 0.000 2.422 137 G HA2 -0.119 3.840 3.960 -0.002 0.000 0.218 137 G HA3 -0.119 3.840 3.960 -0.002 0.000 0.218 137 G C 1.860 176.912 174.900 0.255 0.000 1.140 137 G CA 0.667 45.783 45.100 0.026 0.000 0.775 137 G HN 0.266 nan 8.290 nan 0.000 0.545 138 V N 1.131 121.216 119.914 0.286 0.000 2.358 138 V HA -0.152 3.966 4.120 -0.002 0.000 0.246 138 V C 2.527 178.782 176.094 0.268 0.000 1.047 138 V CA 2.225 64.715 62.300 0.317 0.000 1.035 138 V CB -0.290 31.693 31.823 0.267 0.000 0.658 138 V HN 0.402 nan 8.190 nan 0.000 0.452 139 D N -0.267 120.272 120.400 0.231 0.000 2.104 139 D HA -0.253 4.385 4.640 -0.002 0.000 0.194 139 D C 1.909 178.345 176.300 0.226 0.000 0.994 139 D CA 1.603 55.728 54.000 0.209 0.000 0.830 139 D CB -0.231 40.661 40.800 0.153 0.000 0.959 139 D HN 0.389 nan 8.370 nan 0.000 0.452 140 F N 0.381 120.393 119.950 0.103 0.000 2.259 140 F HA 0.093 4.619 4.527 -0.002 0.000 0.298 140 F C 2.096 177.965 175.800 0.115 0.000 1.088 140 F CA 0.733 58.785 58.000 0.086 0.000 1.358 140 F CB -0.097 38.934 39.000 0.052 0.000 1.040 140 F HN -0.008 nan 8.300 nan 0.000 0.505 141 I N -1.001 119.663 120.570 0.158 0.000 2.315 141 I HA -0.282 3.886 4.170 -0.002 0.000 0.248 141 I C 2.148 178.290 176.117 0.042 0.000 1.117 141 I CA 0.912 62.249 61.300 0.063 0.000 1.404 141 I CB -0.422 37.670 38.000 0.153 0.000 1.071 141 I HN 0.127 nan 8.210 nan 0.000 0.419 142 F N 1.722 121.640 119.950 -0.054 0.000 2.367 142 F HA -0.088 4.438 4.527 -0.002 0.000 0.298 142 F C 2.355 178.093 175.800 -0.102 0.000 1.094 142 F CA 1.147 59.112 58.000 -0.059 0.000 1.409 142 F CB -0.479 38.512 39.000 -0.015 0.000 1.064 142 F HN -0.069 nan 8.300 nan 0.000 0.528 143 K N -0.325 120.098 120.400 0.039 0.000 2.002 143 K HA 0.035 4.354 4.320 -0.002 0.000 0.209 143 K C 1.094 177.615 176.600 -0.132 0.000 1.048 143 K CA 1.303 57.527 56.287 -0.105 0.000 0.930 143 K CB -0.419 31.992 32.500 -0.147 0.000 0.714 143 K HN 0.359 nan 8.250 nan 0.000 0.438 153 V N 1.510 121.231 119.914 -0.321 0.000 2.595 153 V HA 0.478 4.596 4.120 -0.002 0.000 0.269 153 V C -0.868 174.897 176.094 -0.549 0.000 0.982 153 V CA -0.107 61.913 62.300 -0.467 0.000 0.873 153 V CB 1.196 33.002 31.823 -0.028 0.000 1.051 153 V HN 0.789 nan 8.190 nan 0.000 0.466 154 L N 4.332 124.978 121.223 -0.962 0.000 2.276 154 L HA 0.813 5.151 4.340 -0.002 0.000 0.286 154 L C -0.294 176.443 176.870 -0.222 0.000 1.061 154 L CA 0.181 54.743 54.840 -0.464 0.000 0.807 154 L CB 1.202 43.016 42.059 -0.408 0.000 1.177 154 L HN 0.610 nan 8.230 nan 0.000 0.429 155 K N 3.349 123.698 120.400 -0.085 0.000 2.468 155 K HA 0.730 5.049 4.320 -0.002 0.000 0.252 155 K C -0.545 176.074 176.600 0.032 0.000 0.932 155 K CA -0.292 56.010 56.287 0.025 0.000 0.794 155 K CB 1.837 34.352 32.500 0.025 0.000 1.241 155 K HN 0.696 nan 8.250 nan 0.000 0.428 156 G N 3.626 112.478 108.800 0.087 0.000 2.370 156 G HA2 0.268 4.227 3.960 -0.002 0.000 0.272 156 G HA3 0.268 4.227 3.960 -0.002 0.000 0.272 156 G C 0.008 174.950 174.900 0.070 0.000 1.208 156 G CA -0.405 44.761 45.100 0.111 0.000 0.856 156 G HN 0.575 nan 8.290 nan 0.000 0.500 157 M N 1.223 120.859 119.600 0.060 0.000 2.961 157 M HA 0.347 4.826 4.480 -0.002 0.000 0.224 157 M C 0.776 177.101 176.300 0.041 0.000 1.418 157 M CA 0.715 56.038 55.300 0.038 0.000 1.341 157 M CB 0.248 32.860 32.600 0.020 0.000 1.087 157 M HN 0.464 nan 8.290 nan 0.000 0.554 163 V N -0.252 119.609 119.914 -0.087 0.000 2.841 163 V HA 0.697 4.815 4.120 -0.002 0.000 0.310 163 V C -0.501 175.545 176.094 -0.081 0.000 1.090 163 V CA -0.338 61.925 62.300 -0.062 0.000 0.930 163 V CB 2.042 33.833 31.823 -0.053 0.000 1.014 163 V HN 0.917 nan 8.190 nan 0.000 0.425 164 G N 1.173 109.963 108.800 -0.017 0.000 2.574 164 G HA2 0.585 4.543 3.960 -0.002 0.000 0.306 164 G HA3 0.585 4.543 3.960 -0.002 0.000 0.306 164 G C -1.595 173.361 174.900 0.092 0.000 1.334 164 G CA -0.246 44.846 45.100 -0.014 0.000 0.954 164 G HN 0.601 nan 8.290 nan 0.000 0.500 165 D N 1.433 121.828 120.400 -0.009 0.000 2.344 165 D HA 0.296 4.935 4.640 -0.002 0.000 0.239 165 D C -0.506 175.810 176.300 0.027 0.000 1.064 165 D CA -0.526 53.470 54.000 -0.006 0.000 0.829 165 D CB 1.015 41.774 40.800 -0.069 0.000 1.129 165 D HN 0.164 nan 8.370 nan 0.000 0.506 166 N N 3.554 122.300 118.700 0.076 0.000 2.417 166 N HA 0.214 4.953 4.740 -0.002 0.000 0.274 166 N C -0.500 175.037 175.510 0.044 0.000 0.987 166 N CA -0.500 52.596 53.050 0.077 0.000 0.912 166 N CB 1.568 40.151 38.487 0.159 0.000 1.177 166 N HN 0.459 nan 8.380 nan 0.000 0.490 225 I N 1.680 122.192 120.570 -0.097 0.000 2.437 225 I HA 0.740 4.909 4.170 -0.002 0.000 0.298 225 I C -0.119 175.977 176.117 -0.035 0.000 0.984 225 I CA -0.148 61.093 61.300 -0.099 0.000 1.214 225 I CB 1.023 38.885 38.000 -0.230 0.000 1.365 225 I HN 0.354 nan 8.210 nan 0.000 0.469 226 R N 3.537 124.090 120.500 0.089 0.000 2.944 226 R HA 0.520 4.859 4.340 -0.002 0.000 0.270 226 R C -0.070 176.379 176.300 0.250 0.000 0.989 226 R CA -0.420 55.777 56.100 0.162 0.000 0.853 226 R CB 0.034 30.381 30.300 0.079 0.000 1.430 226 R HN 0.797 nan 8.270 nan 0.000 0.450 227 G N -0.387 108.517 108.800 0.173 0.000 2.272 227 G HA2 -0.049 3.910 3.960 -0.002 0.000 0.280 227 G HA3 -0.049 3.910 3.960 -0.002 0.000 0.280 227 G C 0.365 175.276 174.900 0.018 0.000 1.067 227 G CA 0.104 45.270 45.100 0.111 0.000 0.902 227 G HN 1.106 nan 8.290 nan 0.000 0.500 228 A N -0.086 122.747 122.820 0.022 0.000 2.550 228 A HA 0.535 4.854 4.320 -0.002 0.000 0.263 228 A C 1.207 178.605 177.584 -0.310 0.000 1.065 228 A CA 1.301 53.140 52.037 -0.331 0.000 0.786 228 A CB 0.157 19.130 19.000 -0.045 0.000 0.985 228 A HN 1.975 nan 8.150 nan 0.000 0.518 229 G N 1.601 110.163 108.800 -0.397 0.000 2.481 229 G HA2 0.700 4.659 3.960 -0.002 0.000 0.315 229 G HA3 0.700 4.659 3.960 -0.002 0.000 0.315 229 G C -0.162 174.602 174.900 -0.226 0.000 1.231 229 G CA 0.183 45.107 45.100 -0.292 0.000 0.968 229 G HN 1.169 nan 8.290 nan 0.000 0.482 230 T N -2.101 112.299 114.554 -0.258 0.000 2.773 230 T HA 0.529 4.878 4.350 -0.002 0.000 0.278 230 T C -0.454 173.860 174.700 -0.642 0.000 1.011 230 T CA -0.848 61.113 62.100 -0.231 0.000 1.014 230 T CB 1.127 69.880 68.868 -0.191 0.000 1.293 230 T HN 0.414 nan 8.240 nan 0.000 0.554 231 Y N 3.754 123.513 120.300 -0.902 0.000 2.881 231 Y HA 0.211 4.759 4.550 -0.004 0.000 0.335 231 Y C -1.859 173.536 175.900 -0.841 0.000 1.263 231 Y CA -1.268 56.068 58.100 -1.273 0.000 1.572 231 Y CB 0.225 38.309 38.460 -0.627 0.000 1.237 231 Y HN 0.409 nan 8.280 nan 0.000 0.568 232 P HA 0.042 nan 4.420 nan 0.000 0.280 232 P C -1.111 175.932 177.300 -0.428 0.000 1.244 232 P CA -0.390 62.334 63.100 -0.626 0.000 0.784 232 P CB 0.847 32.226 31.700 -0.535 0.000 0.913 233 N N 3.871 122.441 118.700 -0.217 0.000 2.645 233 N HA 0.267 5.005 4.740 -0.002 0.000 0.233 233 N C -0.330 175.120 175.510 -0.100 0.000 1.058 233 N CA -0.663 52.313 53.050 -0.123 0.000 0.942 233 N CB -0.744 37.708 38.487 -0.059 0.000 1.210 233 N HN 0.375 nan 8.380 nan 0.000 0.512 234 I N 0.646 121.131 120.570 -0.140 0.000 2.441 234 I HA 0.615 4.784 4.170 -0.002 0.000 0.295 234 I C -1.678 174.413 176.117 -0.042 0.000 0.994 234 I CA -2.056 59.156 61.300 -0.146 0.000 1.144 234 I CB 1.841 39.622 38.000 -0.365 0.000 1.314 234 I HN 0.203 nan 8.210 nan 0.000 0.445 235 P HA -0.104 nan 4.420 nan 0.000 0.208 235 P C -0.027 177.297 177.300 0.040 0.000 1.180 235 P CA 1.647 64.775 63.100 0.047 0.000 0.935 235 P CB 0.035 31.781 31.700 0.077 0.000 0.785 236 M N -5.226 114.427 119.600 0.089 0.000 2.664 236 M HA 0.539 5.017 4.480 -0.002 0.000 0.279 236 M C -1.079 175.307 176.300 0.144 0.000 1.275 236 M CA -1.291 54.048 55.300 0.064 0.000 0.829 236 M CB 1.932 34.533 32.600 0.002 0.000 1.727 236 M HN -0.475 nan 8.290 nan 0.000 0.459 237 K N 0.788 121.250 120.400 0.103 0.000 2.295 237 K HA 0.186 4.504 4.320 -0.002 0.000 0.270 237 K C 0.309 177.033 176.600 0.206 0.000 1.011 237 K CA -0.085 56.302 56.287 0.167 0.000 0.953 237 K CB 0.574 33.134 32.500 0.100 0.000 0.956 237 K HN 0.775 nan 8.250 nan 0.000 0.477 238 F N 2.416 122.465 119.950 0.165 0.000 2.091 238 F HA -0.328 4.197 4.527 -0.002 0.000 0.299 238 F C 2.186 178.028 175.800 0.070 0.000 1.103 238 F CA 2.649 60.737 58.000 0.147 0.000 1.228 238 F CB -0.275 38.795 39.000 0.117 0.000 0.984 238 F HN 0.721 nan 8.300 nan 0.000 0.477 239 T N -2.214 112.460 114.554 0.199 0.000 2.746 239 T HA -0.270 4.079 4.350 -0.002 0.000 0.267 239 T C 1.871 176.588 174.700 0.028 0.000 1.039 239 T CA 1.570 63.734 62.100 0.107 0.000 1.142 239 T CB -0.727 68.185 68.868 0.073 0.000 0.866 239 T HN 0.572 nan 8.240 nan 0.000 0.444 240 E N 0.959 121.154 120.200 -0.008 0.000 2.072 240 E HA -0.192 4.156 4.350 -0.002 0.000 0.190 240 E C 2.487 178.992 176.600 -0.159 0.000 0.982 240 E CA 0.785 57.153 56.400 -0.053 0.000 0.803 240 E CB -0.210 29.467 29.700 -0.038 0.000 0.755 240 E HN 0.686 nan 8.360 nan 0.000 0.453 241 Q N -0.504 119.129 119.800 -0.278 0.000 2.077 241 Q HA -0.183 4.156 4.340 -0.002 0.000 0.206 241 Q C 1.013 176.542 176.000 -0.785 0.000 0.989 241 Q CA 2.121 57.563 55.803 -0.603 0.000 0.853 241 Q CB -0.129 28.115 28.738 -0.824 0.000 0.907 241 Q HN 0.419 nan 8.270 nan 0.000 0.418 242 W N 0.103 121.229 121.300 -0.291 0.000 3.239 242 W HA 0.319 4.979 4.660 -0.000 0.000 0.348 242 W C -0.219 176.219 176.519 -0.135 0.000 1.183 242 W CA -0.555 56.633 57.345 -0.261 0.000 1.819 242 W CB 0.681 29.877 29.460 -0.439 0.000 1.091 242 W HN -0.062 nan 8.180 nan 0.000 0.629 243 K N 0.679 121.099 120.400 0.033 0.000 3.257 243 K HA -0.174 4.145 4.320 -0.002 0.000 0.270 243 K C -0.393 176.264 176.600 0.096 0.000 0.984 243 K CA 0.777 57.092 56.287 0.048 0.000 0.739 243 K CB -2.112 30.410 32.500 0.037 0.000 1.351 243 K HN 0.188 nan 8.250 nan 0.000 0.463 244 V N -3.613 116.374 119.914 0.121 0.000 3.160 244 V HA 0.570 4.689 4.120 -0.002 0.000 0.310 244 V C -0.533 175.664 176.094 0.171 0.000 1.181 244 V CA -1.281 61.114 62.300 0.158 0.000 1.047 244 V CB 2.371 34.318 31.823 0.207 0.000 1.068 244 V HN 0.082 nan 8.190 nan 0.000 0.441 245 K N 1.647 122.177 120.400 0.216 0.000 2.240 245 K HA 0.788 5.107 4.320 -0.002 0.000 0.271 245 K C -0.417 176.427 176.600 0.407 0.000 1.018 245 K CA -0.116 56.346 56.287 0.292 0.000 0.874 245 K CB 1.675 34.327 32.500 0.255 0.000 1.098 245 K HN 1.114 nan 8.250 nan 0.000 0.458 246 A N 2.160 125.092 122.820 0.188 0.000 2.342 246 A HA 0.811 5.130 4.320 -0.002 0.000 0.323 246 A C -1.054 176.358 177.584 -0.285 0.000 1.125 246 A CA -0.603 51.376 52.037 -0.096 0.000 0.785 246 A CB 1.473 20.003 19.000 -0.784 0.000 1.221 246 A HN 0.703 nan 8.150 nan 0.000 0.463 247 A N 0.971 123.673 122.820 -0.196 0.000 2.454 247 A HA 0.912 5.230 4.320 -0.002 0.000 0.302 247 A C -0.071 177.741 177.584 0.379 0.000 1.079 247 A CA -0.104 51.823 52.037 -0.183 0.000 0.731 247 A CB 1.744 20.120 19.000 -1.040 0.000 1.299 247 A HN 1.988 nan 8.150 nan 0.000 0.413 248 G N -0.482 108.568 108.800 0.417 0.000 2.591 248 G HA2 0.553 4.512 3.960 -0.002 0.000 0.306 248 G HA3 0.553 4.512 3.960 -0.002 0.000 0.306 248 G C -1.401 173.671 174.900 0.287 0.000 1.334 248 G CA -0.448 44.887 45.100 0.391 0.000 0.981 248 G HN 0.940 nan 8.290 nan 0.000 0.491 249 V N 3.331 123.342 119.914 0.162 0.000 2.259 249 V HA 0.411 4.530 4.120 -0.002 0.000 0.267 249 V C -0.103 176.039 176.094 0.081 0.000 1.051 249 V CA -0.236 62.138 62.300 0.123 0.000 0.830 249 V CB -0.378 31.475 31.823 0.050 0.000 1.080 249 V HN 0.538 nan 8.190 nan 0.000 0.467 250 I N 2.047 122.687 120.570 0.117 0.000 2.892 250 I HA 0.754 4.922 4.170 -0.002 0.000 0.306 250 I C 0.816 176.979 176.117 0.076 0.000 1.078 250 I CA -0.614 60.744 61.300 0.096 0.000 1.032 250 I CB 2.222 40.262 38.000 0.067 0.000 1.229 250 I HN 0.437 nan 8.210 nan 0.000 0.435 251 A N 2.720 125.582 122.820 0.070 0.000 1.975 251 A HA 0.338 4.657 4.320 -0.002 0.000 0.197 251 A C 0.535 178.126 177.584 0.012 0.000 1.537 251 A CA 0.142 52.207 52.037 0.046 0.000 0.972 251 A CB 0.052 19.084 19.000 0.053 0.000 1.019 251 A HN 0.382 nan 8.150 nan 0.000 0.488 252 V N 1.691 121.602 119.914 -0.006 0.000 2.540 252 V HA 0.253 4.372 4.120 -0.002 0.000 0.297 252 V C 1.847 177.904 176.094 -0.062 0.000 1.024 252 V CA 0.322 62.600 62.300 -0.037 0.000 1.105 252 V CB 0.327 32.122 31.823 -0.046 0.000 0.938 252 V HN 0.559 nan 8.190 nan 0.000 0.482 253 A N 5.149 127.952 122.820 -0.029 0.000 1.884 253 A HA -0.202 4.117 4.320 -0.002 0.000 0.219 253 A C 1.944 179.514 177.584 -0.024 0.000 1.197 253 A CA 2.188 54.213 52.037 -0.019 0.000 0.637 253 A CB -0.608 18.390 19.000 -0.003 0.000 0.827 253 A HN 0.810 nan 8.150 nan 0.000 0.450 254 L N -0.019 121.191 121.223 -0.022 0.000 2.013 254 L HA -0.156 4.183 4.340 -0.002 0.000 0.212 254 L C 2.410 179.218 176.870 -0.104 0.000 1.073 254 L CA 2.276 57.110 54.840 -0.010 0.000 0.753 254 L CB -0.705 41.358 42.059 0.006 0.000 0.890 254 L HN 0.183 nan 8.230 nan 0.000 0.432 255 V N -0.765 119.009 119.914 -0.233 0.000 2.667 255 V HA -0.209 3.910 4.120 -0.002 0.000 0.252 255 V C 2.510 178.470 176.094 -0.224 0.000 1.065 255 V CA 1.489 63.553 62.300 -0.392 0.000 1.083 255 V CB -0.640 30.723 31.823 -0.767 0.000 0.692 255 V HN 0.442 nan 8.190 nan 0.000 0.468 256 K N 0.376 120.695 120.400 -0.134 0.000 2.148 256 K HA -0.073 4.246 4.320 -0.002 0.000 0.204 256 K C 2.243 178.823 176.600 -0.035 0.000 1.050 256 K CA 1.329 57.577 56.287 -0.065 0.000 0.942 256 K CB -0.480 32.000 32.500 -0.034 0.000 0.724 256 K HN 0.553 nan 8.250 nan 0.000 0.446 257 G N 0.941 109.747 108.800 0.009 0.000 2.414 257 G HA2 -0.200 3.758 3.960 -0.002 0.000 0.215 257 G HA3 -0.200 3.758 3.960 -0.002 0.000 0.215 257 G C 1.568 176.579 174.900 0.186 0.000 1.188 257 G CA 0.660 45.839 45.100 0.130 0.000 0.783 257 G HN 0.073 nan 8.290 nan 0.000 0.537 258 V N 1.756 121.658 119.914 -0.020 0.000 2.332 258 V HA -0.178 3.940 4.120 -0.002 0.000 0.248 258 V C 3.330 179.309 176.094 -0.193 0.000 1.055 258 V CA 2.153 64.298 62.300 -0.259 0.000 1.038 258 V CB -1.007 30.538 31.823 -0.463 0.000 0.651 258 V HN 0.481 nan 8.190 nan 0.000 0.450 259 A N -0.243 122.418 122.820 -0.267 0.000 1.898 259 A HA -0.208 4.110 4.320 -0.002 0.000 0.216 259 A C 2.397 179.888 177.584 -0.155 0.000 1.181 259 A CA 1.822 53.565 52.037 -0.490 0.000 0.620 259 A CB -0.493 18.213 19.000 -0.490 0.000 0.819 259 A HN 0.486 nan 8.150 nan 0.000 0.442 260 R N -0.586 119.890 120.500 -0.039 0.000 2.073 260 R HA -0.091 4.248 4.340 -0.002 0.000 0.234 260 R C 2.454 178.782 176.300 0.046 0.000 1.134 260 R CA 1.248 57.366 56.100 0.030 0.000 0.952 260 R CB -0.489 29.828 30.300 0.029 0.000 0.850 260 R HN 0.504 nan 8.270 nan 0.000 0.433 261 A N 0.723 123.584 122.820 0.068 0.000 2.032 261 A HA -0.137 4.181 4.320 -0.002 0.000 0.221 261 A C 2.061 179.644 177.584 -0.002 0.000 1.165 261 A CA 1.803 53.882 52.037 0.069 0.000 0.645 261 A CB -0.454 18.677 19.000 0.218 0.000 0.807 261 A HN 0.297 nan 8.150 nan 0.000 0.453 262 V N -4.502 115.404 119.914 -0.013 0.000 3.596 262 V HA 0.574 4.692 4.120 -0.002 0.000 0.289 262 V C 1.215 177.395 176.094 0.143 0.000 1.336 262 V CA 0.711 63.035 62.300 0.040 0.000 1.137 262 V CB -0.653 31.212 31.823 0.070 0.000 0.966 262 V HN 1.420 nan 8.190 nan 0.000 0.428 263 G N -0.508 108.351 108.800 0.098 0.000 2.184 263 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.206 263 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.206 263 G C -0.317 174.585 174.900 0.002 0.000 0.995 263 G CA -0.164 44.974 45.100 0.063 0.000 0.651 263 G HN 0.427 nan 8.290 nan 0.000 0.511 264 F N 1.663 121.557 119.950 -0.093 0.000 2.389 264 F HA 0.485 5.010 4.527 -0.003 0.000 0.337 264 F C 0.541 176.297 175.800 -0.074 0.000 1.112 264 F CA -0.334 57.606 58.000 -0.101 0.000 1.192 264 F CB 0.883 39.758 39.000 -0.207 0.000 1.185 264 F HN -0.117 nan 8.300 nan 0.000 0.552 265 D N 2.463 122.913 120.400 0.084 0.000 2.380 265 D HA 0.243 4.882 4.640 -0.002 0.000 0.230 265 D C -0.636 175.586 176.300 -0.130 0.000 1.154 265 D CA 0.105 54.079 54.000 -0.044 0.000 0.859 265 D CB 1.199 42.022 40.800 0.038 0.000 1.045 265 D HN 0.041 nan 8.370 nan 0.000 0.495 266 V N 4.134 123.935 119.914 -0.188 0.000 2.439 266 V HA 0.291 4.410 4.120 -0.002 0.000 0.282 266 V C -0.312 175.581 176.094 -0.335 0.000 1.039 266 V CA -0.400 61.822 62.300 -0.130 0.000 0.913 266 V CB 0.490 32.293 31.823 -0.032 0.000 0.983 266 V HN 0.367 nan 8.190 nan 0.000 0.460 267 Y N 1.591 121.928 120.300 0.060 0.000 2.621 267 Y HA 0.722 5.271 4.550 -0.002 0.000 0.334 267 Y C 0.436 176.364 175.900 0.047 0.000 1.074 267 Y CA -0.924 57.208 58.100 0.055 0.000 1.149 267 Y CB 2.364 40.858 38.460 0.057 0.000 1.302 267 Y HN 0.474 nan 8.280 nan 0.000 0.501 268 T N 2.624 117.309 114.554 0.218 0.000 3.634 268 T HA 0.211 4.560 4.350 -0.002 0.000 0.319 268 T C -2.814 171.953 174.700 0.112 0.000 0.773 268 T CA -1.071 61.107 62.100 0.130 0.000 1.085 268 T CB 0.533 69.451 68.868 0.083 0.000 1.025 268 T HN 0.332 nan 8.240 nan 0.000 0.483 269 P HA 0.290 nan 4.420 nan 0.000 0.272 269 P C -0.208 177.123 177.300 0.052 0.000 1.240 269 P CA -0.393 62.748 63.100 0.068 0.000 0.791 269 P CB 0.859 32.587 31.700 0.046 0.000 0.978 270 E N -0.131 120.093 120.200 0.040 0.000 2.415 270 E HA 0.226 4.575 4.350 -0.002 0.000 0.263 270 E C 1.310 177.926 176.600 0.027 0.000 0.995 270 E CA 1.323 57.742 56.400 0.032 0.000 0.915 270 E CB 0.253 29.968 29.700 0.025 0.000 0.951 270 E HN 0.819 nan 8.360 nan 0.000 0.449 271 G N 2.665 111.482 108.800 0.027 0.000 2.349 271 G HA2 -0.288 3.670 3.960 -0.002 0.000 0.213 271 G HA3 -0.288 3.670 3.960 -0.002 0.000 0.213 271 G C 0.431 175.351 174.900 0.033 0.000 1.044 271 G CA -0.028 45.087 45.100 0.026 0.000 0.633 271 G HN 0.793 nan 8.290 nan 0.000 0.506 272 A N 1.371 124.215 122.820 0.040 0.000 2.476 272 A HA 0.597 4.916 4.320 -0.002 0.000 0.275 272 A C 1.356 178.959 177.584 0.032 0.000 1.133 272 A CA 1.883 53.948 52.037 0.047 0.000 0.797 272 A CB -0.075 18.962 19.000 0.061 0.000 1.081 272 A HN 1.590 nan 8.150 nan 0.000 0.510 273 T N -0.967 113.596 114.554 0.015 0.000 3.004 273 T HA 0.429 4.778 4.350 -0.002 0.000 0.266 273 T C 1.352 176.034 174.700 -0.030 0.000 0.986 273 T CA 0.949 63.047 62.100 -0.003 0.000 0.902 273 T CB 0.110 68.975 68.868 -0.006 0.000 1.118 273 T HN 2.188 nan 8.240 nan 0.000 0.522 274 G N 1.449 110.217 108.800 -0.052 0.000 2.184 274 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.264 274 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.264 274 G C -0.100 174.700 174.900 -0.167 0.000 0.975 274 G CA 0.403 45.445 45.100 -0.097 0.000 0.642 274 G HN 0.618 nan 8.290 nan 0.000 0.536 275 E N -1.280 118.829 120.200 -0.152 0.000 2.259 275 E HA 0.535 4.884 4.350 -0.002 0.000 0.257 275 E C 0.814 177.326 176.600 -0.146 0.000 0.998 275 E CA -1.022 55.244 56.400 -0.222 0.000 0.866 275 E CB 0.328 29.942 29.700 -0.143 0.000 1.220 275 E HN 0.051 nan 8.360 nan 0.000 0.415 276 Y N 1.187 121.460 120.300 -0.044 0.000 2.384 276 Y HA -0.176 4.372 4.550 -0.002 0.000 0.289 276 Y C 1.758 177.659 175.900 0.001 0.000 1.152 276 Y CA 1.274 59.360 58.100 -0.024 0.000 1.258 276 Y CB -0.543 37.917 38.460 0.000 0.000 0.979 276 Y HN 0.473 nan 8.280 nan 0.000 0.549 277 N N -0.875 117.901 118.700 0.127 0.000 2.398 277 N HA -0.032 4.707 4.740 -0.002 0.000 0.188 277 N C 0.836 176.383 175.510 0.062 0.000 1.122 277 N CA 0.338 53.441 53.050 0.088 0.000 0.866 277 N CB -0.232 38.293 38.487 0.063 0.000 0.970 277 N HN 0.139 nan 8.380 nan 0.000 0.462 278 T N 1.152 115.737 114.554 0.051 0.000 2.663 278 T HA -0.071 4.277 4.350 -0.002 0.000 0.325 278 T C 0.048 174.799 174.700 0.084 0.000 1.059 278 T CA -0.055 62.075 62.100 0.049 0.000 1.039 278 T CB 0.306 69.185 68.868 0.019 0.000 0.996 278 T HN 0.142 nan 8.240 nan 0.000 0.539 279 N N 1.540 120.286 118.700 0.078 0.000 2.816 279 N HA 0.076 4.815 4.740 -0.002 0.000 0.236 279 N C 1.334 176.894 175.510 0.083 0.000 1.076 279 N CA -0.394 52.696 53.050 0.067 0.000 0.902 279 N CB 0.809 39.315 38.487 0.031 0.000 1.149 279 N HN 0.742 nan 8.380 nan 0.000 0.506 280 E N 2.748 123.027 120.200 0.131 0.000 2.130 280 E HA -0.226 4.122 4.350 -0.002 0.000 0.196 280 E C 1.061 177.664 176.600 0.006 0.000 0.998 280 E CA 1.034 57.501 56.400 0.111 0.000 0.806 280 E CB -0.068 29.663 29.700 0.053 0.000 0.738 280 E HN 0.479 nan 8.360 nan 0.000 0.459 281 M N 1.027 120.604 119.600 -0.038 0.000 2.159 281 M HA -0.001 4.477 4.480 -0.002 0.000 0.263 281 M C 2.490 178.720 176.300 -0.117 0.000 1.063 281 M CA 1.502 56.724 55.300 -0.130 0.000 1.110 281 M CB -1.242 31.250 32.600 -0.181 0.000 1.374 281 M HN 0.265 nan 8.290 nan 0.000 0.411 282 A N 0.433 123.221 122.820 -0.054 0.000 1.902 282 A HA -0.185 4.134 4.320 -0.002 0.000 0.217 282 A C 2.306 179.886 177.584 -0.006 0.000 1.181 282 A CA 1.700 53.718 52.037 -0.031 0.000 0.623 282 A CB -0.520 18.479 19.000 -0.001 0.000 0.818 282 A HN 0.473 nan 8.150 nan 0.000 0.443 283 K N -0.374 120.036 120.400 0.018 0.000 2.026 283 K HA -0.061 4.258 4.320 -0.002 0.000 0.208 283 K C 2.317 178.929 176.600 0.019 0.000 1.048 283 K CA 1.192 57.498 56.287 0.031 0.000 0.929 283 K CB -0.314 32.224 32.500 0.062 0.000 0.713 283 K HN 0.440 nan 8.250 nan 0.000 0.439 284 A N 1.743 124.575 122.820 0.020 0.000 1.898 284 A HA -0.168 4.151 4.320 -0.002 0.000 0.216 284 A C 1.879 179.548 177.584 0.143 0.000 1.181 284 A CA 1.405 53.492 52.037 0.083 0.000 0.620 284 A CB -0.242 18.846 19.000 0.146 0.000 0.819 284 A HN 0.172 nan 8.150 nan 0.000 0.442 285 K N -0.387 120.054 120.400 0.070 0.000 2.026 285 K HA -0.186 4.133 4.320 -0.002 0.000 0.208 285 K C 2.207 178.832 176.600 0.041 0.000 1.048 285 K CA 1.680 58.020 56.287 0.089 0.000 0.929 285 K CB -0.140 32.329 32.500 -0.053 0.000 0.713 285 K HN 0.285 nan 8.250 nan 0.000 0.439 286 K N 1.347 121.750 120.400 0.005 0.000 2.026 286 K HA -0.102 4.217 4.320 -0.002 0.000 0.208 286 K C 1.885 178.466 176.600 -0.031 0.000 1.048 286 K CA 1.651 57.920 56.287 -0.029 0.000 0.929 286 K CB -0.557 31.925 32.500 -0.029 0.000 0.713 286 K HN 0.148 nan 8.250 nan 0.000 0.439 287 A N 0.173 122.990 122.820 -0.005 0.000 1.892 287 A HA -0.172 4.147 4.320 -0.002 0.000 0.218 287 A C 2.370 179.955 177.584 0.001 0.000 1.188 287 A CA 2.194 54.227 52.037 -0.006 0.000 0.631 287 A CB -1.018 17.977 19.000 -0.008 0.000 0.822 287 A HN 0.134 nan 8.150 nan 0.000 0.447 288 V N -0.025 119.895 119.914 0.010 0.000 2.287 288 V HA -0.305 3.813 4.120 -0.002 0.000 0.248 288 V C 2.455 178.546 176.094 -0.004 0.000 1.053 288 V CA 2.418 64.713 62.300 -0.007 0.000 1.027 288 V CB -0.914 30.884 31.823 -0.041 0.000 0.646 288 V HN 0.650 nan 8.190 nan 0.000 0.447 289 E N -0.096 120.098 120.200 -0.010 0.000 2.058 289 E HA -0.208 4.141 4.350 -0.002 0.000 0.194 289 E C 2.249 178.858 176.600 0.014 0.000 0.997 289 E CA 1.346 57.739 56.400 -0.012 0.000 0.801 289 E CB -0.240 29.442 29.700 -0.030 0.000 0.746 289 E HN 0.501 nan 8.360 nan 0.000 0.450 290 L N 0.737 121.971 121.223 0.018 0.000 2.127 290 L HA -0.203 4.136 4.340 -0.002 0.000 0.211 290 L C 2.402 179.404 176.870 0.219 0.000 1.089 290 L CA 0.736 55.652 54.840 0.126 0.000 0.757 290 L CB -0.336 41.744 42.059 0.035 0.000 0.899 290 L HN 0.208 nan 8.230 nan 0.000 0.434 291 L N -0.407 120.884 121.223 0.113 0.000 2.265 291 L HA -0.201 4.138 4.340 -0.002 0.000 0.215 291 L C 2.471 179.394 176.870 0.089 0.000 1.117 291 L CA 1.067 55.971 54.840 0.106 0.000 0.782 291 L CB -0.337 41.749 42.059 0.046 0.000 0.914 291 L HN 0.260 nan 8.230 nan 0.000 0.441 292 K N -0.366 120.071 120.400 0.061 0.000 2.103 292 K HA -0.104 4.215 4.320 -0.002 0.000 0.204 292 K C 0.974 177.577 176.600 0.005 0.000 1.052 292 K CA 1.104 57.407 56.287 0.027 0.000 0.945 292 K CB 0.063 32.569 32.500 0.011 0.000 0.722 292 K HN 0.315 nan 8.250 nan 0.000 0.443 293 D N -1.268 119.122 120.400 -0.015 0.000 2.407 293 D HA 0.054 4.693 4.640 -0.002 0.000 0.208 293 D C -0.153 175.965 176.300 -0.304 0.000 1.083 293 D CA 0.351 54.250 54.000 -0.168 0.000 0.844 293 D CB 0.461 41.100 40.800 -0.268 0.000 0.967 293 D HN 0.041 nan 8.370 nan 0.000 0.506 294 Y N 0.634 120.978 120.300 0.074 0.000 2.587 294 Y HA 0.243 4.792 4.550 -0.002 0.000 0.337 294 Y C 1.230 177.198 175.900 0.114 0.000 1.065 294 Y CA -0.852 57.313 58.100 0.108 0.000 1.126 294 Y CB 1.499 40.044 38.460 0.142 0.000 1.279 294 Y HN -0.321 nan 8.280 nan 0.000 0.489 295 D N 0.158 120.762 120.400 0.340 0.000 2.380 295 D HA 0.021 4.660 4.640 -0.002 0.000 0.212 295 D C -0.724 175.778 176.300 0.337 0.000 1.021 295 D CA 0.951 55.112 54.000 0.267 0.000 0.884 295 D CB 0.734 41.673 40.800 0.233 0.000 1.001 295 D HN 0.241 nan 8.370 nan 0.000 0.506 296 F N 1.359 121.446 119.950 0.228 0.000 2.557 296 F HA 0.375 4.901 4.527 -0.001 0.000 0.316 296 F C -1.306 174.641 175.800 0.244 0.000 1.141 296 F CA -0.777 57.362 58.000 0.232 0.000 0.922 296 F CB 1.777 40.957 39.000 0.300 0.000 1.194 296 F HN -0.422 nan 8.300 nan 0.000 0.443 297 V N 6.823 126.658 119.914 -0.133 0.000 2.531 297 V HA 0.389 4.507 4.120 -0.002 0.000 0.301 297 V C -1.123 174.954 176.094 -0.029 0.000 1.034 297 V CA -0.842 61.475 62.300 0.029 0.000 0.865 297 V CB 1.711 33.535 31.823 0.002 0.000 0.995 297 V HN 0.604 nan 8.190 nan 0.000 0.424 298 F N 6.506 126.508 119.950 0.086 0.000 2.436 298 F HA 0.807 5.333 4.527 -0.001 0.000 0.340 298 F C -0.984 174.850 175.800 0.058 0.000 1.113 298 F CA -1.024 57.017 58.000 0.067 0.000 1.022 298 F CB 1.561 40.649 39.000 0.146 0.000 1.128 298 F HN 0.400 nan 8.300 nan 0.000 0.466 299 L N 7.393 128.193 121.223 -0.705 0.000 2.342 299 L HA 0.382 4.721 4.340 -0.002 0.000 0.276 299 L C -1.460 175.016 176.870 -0.656 0.000 0.997 299 L CA -0.303 54.218 54.840 -0.532 0.000 0.838 299 L CB 0.723 42.638 42.059 -0.239 0.000 1.224 299 L HN 0.732 nan 8.230 nan 0.000 0.416 300 H N 4.728 123.435 119.070 -0.606 0.000 2.463 300 H HA 0.384 4.939 4.556 -0.002 0.000 0.332 300 H C -1.887 173.447 175.328 0.010 0.000 1.127 300 H CA -0.491 55.379 56.048 -0.296 0.000 1.238 300 H CB 1.530 31.198 29.762 -0.156 0.000 1.478 300 H HN 0.625 nan 8.280 nan 0.000 0.499 301 F N 5.538 125.102 119.950 -0.644 0.000 2.577 301 F HA 0.197 4.722 4.527 -0.002 0.000 0.344 301 F C 0.486 176.010 175.800 -0.461 0.000 1.145 301 F CA -0.762 57.020 58.000 -0.364 0.000 0.996 301 F CB 1.142 40.013 39.000 -0.214 0.000 1.248 301 F HN 0.501 nan 8.300 nan 0.000 0.447 302 K N 6.960 127.038 120.400 -0.536 0.000 2.021 302 K HA 0.169 4.488 4.320 -0.002 0.000 0.205 302 K C -1.014 175.392 176.600 -0.324 0.000 1.047 302 K CA 1.346 57.465 56.287 -0.281 0.000 0.943 302 K CB -0.939 31.550 32.500 -0.019 0.000 0.725 302 K HN 0.364 nan 8.250 nan 0.000 0.439 303 P HA -0.304 nan 4.420 nan 0.000 0.222 303 P C 1.014 178.310 177.300 -0.006 0.000 1.155 303 P CA 2.441 65.376 63.100 -0.274 0.000 0.890 303 P CB -0.596 30.896 31.700 -0.347 0.000 0.790 304 T N -2.348 112.194 114.554 -0.020 0.000 2.699 304 T HA -0.246 4.102 4.350 -0.002 0.000 0.268 304 T C 1.696 176.451 174.700 0.092 0.000 1.036 304 T CA 1.921 64.090 62.100 0.116 0.000 1.147 304 T CB -1.380 67.576 68.868 0.147 0.000 0.862 304 T HN 0.135 nan 8.240 nan 0.000 0.446 305 D N 1.920 122.359 120.400 0.064 0.000 2.144 305 D HA 0.028 4.667 4.640 -0.002 0.000 0.199 305 D C 2.327 178.764 176.300 0.228 0.000 0.984 305 D CA 1.234 55.307 54.000 0.122 0.000 0.834 305 D CB -0.586 40.320 40.800 0.176 0.000 0.955 305 D HN 0.501 nan 8.370 nan 0.000 0.465 306 A N 0.569 123.515 122.820 0.210 0.000 1.877 306 A HA 0.003 4.322 4.320 -0.002 0.000 0.216 306 A C 2.413 180.186 177.584 0.316 0.000 1.186 306 A CA 2.236 54.412 52.037 0.231 0.000 0.620 306 A CB -1.177 17.800 19.000 -0.038 0.000 0.822 306 A HN 0.322 nan 8.150 nan 0.000 0.443 307 A N -0.533 122.492 122.820 0.342 0.000 1.940 307 A HA 0.091 4.410 4.320 -0.002 0.000 0.219 307 A C 2.386 180.051 177.584 0.134 0.000 1.176 307 A CA 1.986 54.163 52.037 0.233 0.000 0.631 307 A CB -1.349 17.727 19.000 0.127 0.000 0.814 307 A HN 0.745 nan 8.150 nan 0.000 0.446 308 G N -1.503 107.356 108.800 0.098 0.000 2.418 308 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.217 308 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.217 308 G C 1.520 176.426 174.900 0.010 0.000 1.158 308 G CA 1.025 46.134 45.100 0.015 0.000 0.771 308 G HN 0.663 nan 8.290 nan 0.000 0.545 309 H N 0.909 120.043 119.070 0.108 0.000 2.353 309 H HA -0.046 4.508 4.556 -0.002 0.000 0.300 309 H C 1.494 176.862 175.328 0.066 0.000 1.090 309 H CA 1.482 57.582 56.048 0.088 0.000 1.327 309 H CB 0.106 29.920 29.762 0.086 0.000 1.383 309 H HN 0.291 nan 8.280 nan 0.000 0.508 310 D N 0.222 120.742 120.400 0.199 0.000 2.340 310 D HA -0.072 4.567 4.640 -0.002 0.000 0.220 310 D C 0.281 176.628 176.300 0.078 0.000 1.039 310 D CA 0.042 54.120 54.000 0.130 0.000 0.866 310 D CB -0.348 40.539 40.800 0.145 0.000 0.913 310 D HN 0.442 nan 8.370 nan 0.000 0.523 311 N N 1.270 120.007 118.700 0.062 0.000 2.727 311 N HA -0.163 4.576 4.740 -0.002 0.000 0.251 311 N C -0.884 174.631 175.510 0.008 0.000 1.040 311 N CA 0.252 53.317 53.050 0.025 0.000 0.712 311 N CB -0.363 38.135 38.487 0.018 0.000 0.912 311 N HN -0.047 nan 8.380 nan 0.000 0.545 312 K N 0.457 120.862 120.400 0.008 0.000 2.602 312 K HA 0.239 4.558 4.320 -0.002 0.000 0.201 312 K C -1.847 174.729 176.600 -0.040 0.000 1.070 312 K CA -1.588 54.687 56.287 -0.020 0.000 1.026 312 K CB 1.426 33.910 32.500 -0.027 0.000 1.534 312 K HN 0.206 nan 8.250 nan 0.000 0.560 313 P HA -0.242 nan 4.420 nan 0.000 0.216 313 P C 1.216 178.460 177.300 -0.094 0.000 1.167 313 P CA 1.441 64.491 63.100 -0.083 0.000 0.914 313 P CB 0.406 32.035 31.700 -0.118 0.000 0.793 314 K N -1.045 119.291 120.400 -0.107 0.000 2.063 314 K HA -0.151 4.167 4.320 -0.002 0.000 0.208 314 K C 2.065 178.639 176.600 -0.043 0.000 1.048 314 K CA 1.128 57.366 56.287 -0.082 0.000 0.928 314 K CB -1.300 31.158 32.500 -0.071 0.000 0.713 314 K HN 0.153 nan 8.250 nan 0.000 0.442 315 L N 1.823 123.004 121.223 -0.069 0.000 2.056 315 L HA -0.116 4.223 4.340 -0.002 0.000 0.207 315 L C 2.410 179.246 176.870 -0.057 0.000 1.078 315 L CA 1.792 56.571 54.840 -0.102 0.000 0.749 315 L CB -0.429 41.513 42.059 -0.195 0.000 0.901 315 L HN 0.040 nan 8.230 nan 0.000 0.433 316 K N -0.619 119.765 120.400 -0.026 0.000 2.063 316 K HA -0.206 4.113 4.320 -0.002 0.000 0.208 316 K C 2.010 178.632 176.600 0.038 0.000 1.048 316 K CA 1.506 57.805 56.287 0.020 0.000 0.928 316 K CB -0.291 32.216 32.500 0.012 0.000 0.713 316 K HN 0.474 nan 8.250 nan 0.000 0.442 317 A N 1.113 123.952 122.820 0.033 0.000 1.877 317 A HA -0.245 4.073 4.320 -0.002 0.000 0.216 317 A C 2.044 179.670 177.584 0.069 0.000 1.186 317 A CA 1.928 54.011 52.037 0.076 0.000 0.620 317 A CB -0.655 18.438 19.000 0.155 0.000 0.822 317 A HN 0.590 nan 8.150 nan 0.000 0.443 318 E N -0.207 120.023 120.200 0.050 0.000 2.077 318 E HA -0.181 4.168 4.350 -0.002 0.000 0.193 318 E C 1.956 178.591 176.600 0.059 0.000 0.989 318 E CA 1.217 57.641 56.400 0.040 0.000 0.800 318 E CB -0.228 29.478 29.700 0.010 0.000 0.746 318 E HN 0.630 nan 8.360 nan 0.000 0.452 319 L N 0.492 121.766 121.223 0.085 0.000 2.046 319 L HA -0.205 4.134 4.340 -0.002 0.000 0.208 319 L C 2.547 179.520 176.870 0.173 0.000 1.077 319 L CA 0.983 55.941 54.840 0.196 0.000 0.747 319 L CB -0.341 41.866 42.059 0.246 0.000 0.896 319 L HN 0.247 nan 8.230 nan 0.000 0.432 320 I N -0.352 120.281 120.570 0.105 0.000 2.286 320 I HA -0.274 3.895 4.170 -0.002 0.000 0.248 320 I C 2.431 178.541 176.117 -0.012 0.000 1.115 320 I CA 1.285 62.609 61.300 0.039 0.000 1.392 320 I CB -0.254 37.765 38.000 0.032 0.000 1.065 320 I HN 0.293 nan 8.210 nan 0.000 0.418 321 E N 0.500 120.705 120.200 0.009 0.000 2.110 321 E HA -0.212 4.136 4.350 -0.002 0.000 0.193 321 E C 2.314 178.892 176.600 -0.037 0.000 0.988 321 E CA 0.902 57.296 56.400 -0.010 0.000 0.804 321 E CB -0.119 29.584 29.700 0.006 0.000 0.745 321 E HN 0.452 nan 8.360 nan 0.000 0.458 322 R N 0.554 121.038 120.500 -0.027 0.000 2.096 322 R HA -0.088 4.251 4.340 -0.002 0.000 0.235 322 R C 2.346 178.527 176.300 -0.198 0.000 1.127 322 R CA 1.106 57.175 56.100 -0.052 0.000 0.968 322 R CB -0.247 30.083 30.300 0.050 0.000 0.861 322 R HN 0.109 nan 8.270 nan 0.000 0.440 323 A N 0.901 123.518 122.820 -0.337 0.000 1.930 323 A HA -0.211 4.107 4.320 -0.002 0.000 0.217 323 A C 1.719 179.154 177.584 -0.250 0.000 1.175 323 A CA 1.782 53.508 52.037 -0.519 0.000 0.627 323 A CB -0.426 18.231 19.000 -0.572 0.000 0.815 323 A HN 0.270 nan 8.150 nan 0.000 0.443 324 D N -0.856 119.460 120.400 -0.139 0.000 2.144 324 D HA -0.127 4.512 4.640 -0.002 0.000 0.199 324 D C 2.213 178.476 176.300 -0.061 0.000 0.984 324 D CA 1.203 55.158 54.000 -0.075 0.000 0.834 324 D CB -0.051 40.727 40.800 -0.036 0.000 0.955 324 D HN 0.402 nan 8.370 nan 0.000 0.465 325 R N -0.395 120.068 120.500 -0.061 0.000 2.066 325 R HA -0.092 4.247 4.340 -0.002 0.000 0.232 325 R C 2.452 178.744 176.300 -0.013 0.000 1.131 325 R CA 1.322 57.406 56.100 -0.027 0.000 0.955 325 R CB -0.421 29.864 30.300 -0.026 0.000 0.851 325 R HN 0.331 nan 8.270 nan 0.000 0.432 326 M N 0.853 120.414 119.600 -0.066 0.000 2.073 326 M HA -0.235 4.244 4.480 -0.002 0.000 0.258 326 M C 1.977 178.279 176.300 0.004 0.000 1.070 326 M CA 1.905 57.176 55.300 -0.048 0.000 1.103 326 M CB -0.179 32.324 32.600 -0.162 0.000 1.321 326 M HN 0.127 nan 8.290 nan 0.000 0.405 327 I N 0.058 120.595 120.570 -0.055 0.000 2.361 327 I HA -0.181 3.988 4.170 -0.002 0.000 0.251 327 I C 2.525 178.633 176.117 -0.014 0.000 1.133 327 I CA 1.163 62.434 61.300 -0.047 0.000 1.413 327 I CB -0.992 36.960 38.000 -0.080 0.000 1.073 327 I HN 0.542 nan 8.210 nan 0.000 0.424 328 G N 0.147 108.950 108.800 0.006 0.000 2.404 328 G HA2 -0.325 3.633 3.960 -0.002 0.000 0.215 328 G HA3 -0.325 3.633 3.960 -0.002 0.000 0.215 328 G C 1.589 176.520 174.900 0.051 0.000 1.174 328 G CA 0.551 45.659 45.100 0.013 0.000 0.780 328 G HN 0.329 nan 8.290 nan 0.000 0.537 329 Y N 1.561 121.862 120.300 0.001 0.000 2.114 329 Y HA -0.169 4.380 4.550 -0.002 0.000 0.282 329 Y C 2.614 178.592 175.900 0.130 0.000 1.165 329 Y CA 1.555 59.698 58.100 0.073 0.000 1.148 329 Y CB -0.294 38.203 38.460 0.061 0.000 0.972 329 Y HN 0.202 nan 8.280 nan 0.000 0.504 330 I N -0.287 120.296 120.570 0.022 0.000 2.208 330 I HA -0.355 3.814 4.170 -0.002 0.000 0.245 330 I C 2.316 178.374 176.117 -0.099 0.000 1.097 330 I CA 1.421 62.685 61.300 -0.060 0.000 1.363 330 I CB -0.535 37.457 38.000 -0.013 0.000 1.051 330 I HN 0.266 nan 8.210 nan 0.000 0.413 331 L N 0.184 121.353 121.223 -0.090 0.000 2.201 331 L HA -0.178 4.160 4.340 -0.002 0.000 0.212 331 L C 1.637 178.412 176.870 -0.159 0.000 1.105 331 L CA 1.016 55.793 54.840 -0.105 0.000 0.775 331 L CB -0.605 41.403 42.059 -0.085 0.000 0.913 331 L HN 0.296 nan 8.230 nan 0.000 0.440 332 D N -1.139 119.119 120.400 -0.237 0.000 2.363 332 D HA -0.080 4.559 4.640 -0.002 0.000 0.226 332 D C 1.031 176.938 176.300 -0.655 0.000 1.020 332 D CA 0.974 54.734 54.000 -0.401 0.000 0.892 332 D CB 0.184 40.720 40.800 -0.439 0.000 0.900 332 D HN 0.502 nan 8.370 nan 0.000 0.531 333 H N -1.355 117.553 119.070 -0.270 0.000 3.233 333 H HA 0.173 4.728 4.556 -0.002 0.000 0.263 333 H C 0.080 175.314 175.328 -0.157 0.000 1.168 333 H CA -0.267 55.633 56.048 -0.247 0.000 1.159 333 H CB 1.261 30.786 29.762 -0.395 0.000 1.593 333 H HN -0.082 nan 8.280 nan 0.000 0.580 334 V N -1.974 117.909 119.914 -0.053 0.000 2.823 334 V HA 0.393 4.512 4.120 -0.002 0.000 0.312 334 V C -0.728 175.336 176.094 -0.050 0.000 1.072 334 V CA -1.094 61.182 62.300 -0.039 0.000 0.937 334 V CB 2.723 34.523 31.823 -0.040 0.000 1.013 334 V HN -0.009 nan 8.190 nan 0.000 0.430 335 D N 3.075 123.453 120.400 -0.036 0.000 2.380 335 D HA 0.329 4.968 4.640 -0.002 0.000 0.230 335 D C 1.172 177.452 176.300 -0.034 0.000 1.154 335 D CA -0.092 53.886 54.000 -0.036 0.000 0.859 335 D CB 1.478 42.263 40.800 -0.025 0.000 1.045 335 D HN 0.697 nan 8.370 nan 0.000 0.495 336 L N 2.890 124.088 121.223 -0.041 0.000 2.263 336 L HA -0.188 4.151 4.340 -0.002 0.000 0.216 336 L C 2.000 178.853 176.870 -0.029 0.000 1.111 336 L CA 0.915 55.731 54.840 -0.040 0.000 0.773 336 L CB -0.132 41.898 42.059 -0.047 0.000 0.906 336 L HN 0.391 nan 8.230 nan 0.000 0.439 337 E N 0.599 120.785 120.200 -0.024 0.000 2.347 337 E HA -0.177 4.172 4.350 -0.002 0.000 0.196 337 E C 1.627 178.222 176.600 -0.009 0.000 1.008 337 E CA 1.124 57.515 56.400 -0.016 0.000 0.852 337 E CB 0.161 29.852 29.700 -0.015 0.000 0.783 337 E HN 0.520 nan 8.360 nan 0.000 0.505 338 E N -1.262 118.933 120.200 -0.008 0.000 2.447 338 E HA 0.162 4.511 4.350 -0.002 0.000 0.204 338 E C -0.510 176.092 176.600 0.003 0.000 0.977 338 E CA 0.003 56.403 56.400 0.001 0.000 0.950 338 E CB 1.468 31.169 29.700 0.002 0.000 0.975 338 E HN -0.067 nan 8.360 nan 0.000 0.496 339 V N 2.283 122.191 119.914 -0.010 0.000 2.444 339 V HA 0.207 4.326 4.120 -0.002 0.000 0.294 339 V C -0.247 175.832 176.094 -0.026 0.000 1.022 339 V CA -0.801 61.490 62.300 -0.016 0.000 0.850 339 V CB 1.960 33.766 31.823 -0.028 0.000 0.992 339 V HN -0.110 nan 8.190 nan 0.000 0.426 340 V N 6.707 126.610 119.914 -0.019 0.000 2.406 340 V HA 0.417 4.536 4.120 -0.002 0.000 0.272 340 V C 0.019 176.083 176.094 -0.049 0.000 1.043 340 V CA -0.142 62.144 62.300 -0.024 0.000 0.915 340 V CB 1.417 33.241 31.823 0.002 0.000 0.988 340 V HN 0.736 nan 8.190 nan 0.000 0.466 341 I N 4.712 125.243 120.570 -0.065 0.000 2.493 341 I HA 0.835 5.004 4.170 -0.002 0.000 0.298 341 I C -0.018 176.045 176.117 -0.090 0.000 0.998 341 I CA -0.411 60.836 61.300 -0.088 0.000 1.137 341 I CB 1.594 39.535 38.000 -0.099 0.000 1.310 341 I HN 0.675 nan 8.210 nan 0.000 0.445 342 A N 8.103 130.870 122.820 -0.088 0.000 2.414 342 A HA 0.830 5.149 4.320 -0.002 0.000 0.306 342 A C -1.220 176.308 177.584 -0.094 0.000 1.054 342 A CA -0.535 51.453 52.037 -0.080 0.000 0.724 342 A CB 1.282 20.270 19.000 -0.021 0.000 1.267 342 A HN 0.655 nan 8.150 nan 0.000 0.418 343 I N 0.993 121.486 120.570 -0.128 0.000 2.619 343 I HA 0.734 4.903 4.170 -0.002 0.000 0.292 343 I C -0.027 176.095 176.117 0.008 0.000 1.100 343 I CA -0.281 60.960 61.300 -0.100 0.000 1.043 343 I CB 2.635 40.516 38.000 -0.199 0.000 1.239 343 I HN 0.782 nan 8.210 nan 0.000 0.420 344 T N 2.666 117.263 114.554 0.073 0.000 2.654 344 T HA 0.546 4.895 4.350 -0.002 0.000 0.303 344 T C -1.130 173.581 174.700 0.019 0.000 1.656 344 T CA -0.235 61.935 62.100 0.117 0.000 0.971 344 T CB 1.420 70.320 68.868 0.054 0.000 1.811 344 T HN 0.810 nan 8.240 nan 0.000 0.483 345 G N 0.032 108.807 108.800 -0.042 0.000 2.509 345 G HA2 0.526 4.485 3.960 -0.002 0.000 0.328 345 G HA3 0.526 4.485 3.960 -0.002 0.000 0.328 345 G C 0.409 175.179 174.900 -0.217 0.000 1.194 345 G CA 0.002 45.014 45.100 -0.147 0.000 0.967 345 G HN 0.769 nan 8.290 nan 0.000 0.488 346 D N -1.771 118.418 120.400 -0.353 0.000 2.348 346 D HA 0.079 4.718 4.640 -0.002 0.000 0.211 346 D C 0.645 176.806 176.300 -0.232 0.000 0.998 346 D CA 0.797 54.573 54.000 -0.374 0.000 0.873 346 D CB -0.057 40.450 40.800 -0.489 0.000 0.925 346 D HN 0.649 nan 8.370 nan 0.000 0.524 347 H N -3.447 115.523 119.070 -0.168 0.000 2.868 347 H HA 0.530 5.085 4.556 -0.002 0.000 0.278 347 H C -1.506 173.722 175.328 -0.167 0.000 1.454 347 H CA -0.992 54.953 56.048 -0.172 0.000 1.145 347 H CB 0.284 29.907 29.762 -0.231 0.000 1.808 347 H HN -0.214 nan 8.280 nan 0.000 0.500 348 S N -0.104 115.660 115.700 0.107 0.000 2.508 348 S HA 0.583 5.052 4.470 -0.002 0.000 0.284 348 S C -0.659 173.995 174.600 0.090 0.000 1.192 348 S CA -0.474 57.751 58.200 0.042 0.000 1.070 348 S CB 1.095 64.299 63.200 0.006 0.000 1.004 348 S HN 0.603 nan 8.310 nan 0.000 0.493 349 T N 4.769 119.341 114.554 0.031 0.000 3.226 349 T HA 0.324 4.673 4.350 -0.002 0.000 0.378 349 T C -2.832 171.847 174.700 -0.034 0.000 1.380 349 T CA -1.134 60.961 62.100 -0.008 0.000 1.396 349 T CB 0.885 69.724 68.868 -0.049 0.000 1.044 349 T HN 0.241 nan 8.240 nan 0.000 0.586 350 P HA 0.196 nan 4.420 nan 0.000 0.271 350 P C 0.739 178.024 177.300 -0.025 0.000 1.220 350 P CA -0.425 62.660 63.100 -0.024 0.000 0.768 350 P CB 0.511 32.202 31.700 -0.016 0.000 0.848 351 C N 3.129 122.414 119.300 -0.024 0.000 2.401 351 C HA -0.187 4.272 4.460 -0.002 0.000 0.276 351 C C 2.329 177.313 174.990 -0.010 0.000 1.233 351 C CA 1.574 60.582 59.018 -0.016 0.000 1.753 351 C CB -1.594 26.132 27.740 -0.023 0.000 2.029 351 C HN 0.726 nan 8.230 nan 0.000 0.478 352 E N 0.507 120.699 120.200 -0.014 0.000 2.401 352 E HA -0.107 4.242 4.350 -0.002 0.000 0.199 352 E C 1.457 178.056 176.600 -0.002 0.000 1.023 352 E CA 1.276 57.671 56.400 -0.009 0.000 0.859 352 E CB -0.115 29.578 29.700 -0.012 0.000 0.780 352 E HN 0.503 nan 8.360 nan 0.000 0.523 353 V N 0.470 120.383 119.914 -0.002 0.000 3.523 353 V HA 0.079 4.198 4.120 -0.002 0.000 0.255 353 V C 1.150 177.253 176.094 0.014 0.000 1.226 353 V CA 0.693 62.996 62.300 0.005 0.000 1.092 353 V CB -0.446 31.380 31.823 0.004 0.000 0.817 353 V HN 0.331 nan 8.190 nan 0.000 0.458 354 M N 0.604 120.210 119.600 0.010 0.000 2.612 354 M HA -0.215 4.264 4.480 -0.002 0.000 0.194 354 M C 0.032 176.373 176.300 0.069 0.000 0.530 354 M CA 0.937 56.262 55.300 0.042 0.000 0.548 354 M CB -1.479 31.162 32.600 0.067 0.000 2.013 354 M HN 0.548 nan 8.290 nan 0.000 0.711 355 N N -1.101 117.588 118.700 -0.018 0.000 3.355 355 N HA 0.296 5.035 4.740 -0.002 0.000 0.238 355 N C -1.247 174.288 175.510 0.042 0.000 1.466 355 N CA -0.619 52.431 53.050 0.001 0.000 0.882 355 N CB 1.066 39.577 38.487 0.040 0.000 1.406 355 N HN 0.358 nan 8.380 nan 0.000 0.500 356 H N 0.153 119.149 119.070 -0.123 0.000 2.848 356 H HA 0.259 4.813 4.556 -0.002 0.000 0.341 356 H C 0.430 175.710 175.328 -0.079 0.000 1.060 356 H CA 0.038 55.992 56.048 -0.156 0.000 1.444 356 H CB 0.706 30.282 29.762 -0.311 0.000 1.446 356 H HN 0.480 nan 8.280 nan 0.000 0.583 357 S N 1.578 117.318 115.700 0.066 0.000 2.726 357 S HA 0.401 4.870 4.470 -0.002 0.000 0.308 357 S C 1.116 175.734 174.600 0.031 0.000 1.115 357 S CA -0.513 57.709 58.200 0.037 0.000 0.965 357 S CB 1.776 64.989 63.200 0.021 0.000 1.145 357 S HN 0.710 nan 8.310 nan 0.000 0.532 358 G N -0.132 108.682 108.800 0.024 0.000 3.371 358 G HA2 0.205 4.164 3.960 -0.002 0.000 0.248 358 G HA3 0.205 4.164 3.960 -0.002 0.000 0.248 358 G C -0.321 174.587 174.900 0.014 0.000 1.161 358 G CA -0.388 44.724 45.100 0.022 0.000 0.796 358 G HN 0.686 nan 8.290 nan 0.000 0.539 359 D N 2.262 122.668 120.400 0.009 0.000 2.390 359 D HA 0.163 4.802 4.640 -0.002 0.000 0.249 359 D C -2.017 174.280 176.300 -0.006 0.000 1.144 359 D CA -0.815 53.185 54.000 -0.001 0.000 0.880 359 D CB 1.758 42.554 40.800 -0.008 0.000 1.182 359 D HN 0.127 nan 8.370 nan 0.000 0.451 360 P HA -0.038 nan 4.420 nan 0.000 0.268 360 P C -0.302 176.982 177.300 -0.027 0.000 1.208 360 P CA -0.179 62.911 63.100 -0.017 0.000 0.777 360 P CB 0.731 32.422 31.700 -0.014 0.000 0.875 361 V N 3.759 123.654 119.914 -0.032 0.000 2.547 361 V HA 0.320 4.439 4.120 -0.002 0.000 0.299 361 V C -1.972 174.109 176.094 -0.022 0.000 1.040 361 V CA -2.271 60.002 62.300 -0.045 0.000 0.913 361 V CB 1.196 32.985 31.823 -0.058 0.000 0.992 361 V HN 0.559 nan 8.190 nan 0.000 0.449 362 P HA 0.191 nan 4.420 nan 0.000 0.268 362 P C -0.985 176.458 177.300 0.238 0.000 1.204 362 P CA -0.036 63.079 63.100 0.025 0.000 0.768 362 P CB 1.009 32.558 31.700 -0.251 0.000 0.842 363 L N 4.993 126.396 121.223 0.299 0.000 2.408 363 L HA 0.667 5.006 4.340 -0.002 0.000 0.268 363 L C -1.539 175.388 176.870 0.095 0.000 0.986 363 L CA -1.113 53.846 54.840 0.198 0.000 0.820 363 L CB 1.799 43.898 42.059 0.068 0.000 1.303 363 L HN 0.240 nan 8.230 nan 0.000 0.411 364 L N 3.702 124.833 121.223 -0.154 0.000 2.401 364 L HA 0.822 5.161 4.340 -0.002 0.000 0.266 364 L C -1.558 175.188 176.870 -0.207 0.000 0.991 364 L CA -0.605 54.057 54.840 -0.297 0.000 0.818 364 L CB 1.950 43.560 42.059 -0.748 0.000 1.321 364 L HN 0.535 nan 8.230 nan 0.000 0.413 365 I N 2.678 123.161 120.570 -0.145 0.000 2.534 365 I HA 0.875 5.044 4.170 -0.002 0.000 0.288 365 I C -0.447 175.612 176.117 -0.097 0.000 1.077 365 I CA -0.704 60.535 61.300 -0.102 0.000 1.051 365 I CB 1.944 39.911 38.000 -0.056 0.000 1.234 365 I HN 1.024 nan 8.210 nan 0.000 0.425 366 A N 4.118 126.881 122.820 -0.094 0.000 2.556 366 A HA 1.030 5.349 4.320 -0.002 0.000 0.294 366 A C -0.232 177.316 177.584 -0.061 0.000 1.091 366 A CA -0.049 51.940 52.037 -0.080 0.000 0.704 366 A CB 1.988 20.929 19.000 -0.099 0.000 1.300 366 A HN 1.149 nan 8.150 nan 0.000 0.406 367 G N -0.739 108.032 108.800 -0.049 0.000 2.270 367 G HA2 0.498 4.457 3.960 -0.002 0.000 0.268 367 G HA3 0.498 4.457 3.960 -0.002 0.000 0.268 367 G C 0.276 175.161 174.900 -0.026 0.000 1.312 367 G CA 0.073 45.150 45.100 -0.038 0.000 1.050 367 G HN 1.991 nan 8.290 nan 0.000 0.474 368 G N -0.755 108.034 108.800 -0.018 0.000 2.380 368 G HA2 0.555 4.513 3.960 -0.002 0.000 0.242 368 G HA3 0.555 4.513 3.960 -0.002 0.000 0.242 368 G C 1.538 176.434 174.900 -0.007 0.000 1.298 368 G CA 1.948 47.041 45.100 -0.011 0.000 0.878 368 G HN 2.548 nan 8.290 nan 0.000 0.542 369 G N 0.311 109.107 108.800 -0.005 0.000 2.234 369 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.260 369 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.260 369 G C 0.537 175.434 174.900 -0.005 0.000 0.987 369 G CA 0.377 45.476 45.100 -0.002 0.000 0.625 369 G HN 1.254 nan 8.290 nan 0.000 0.532 370 V N 1.979 121.887 119.914 -0.011 0.000 2.637 370 V HA 0.281 4.400 4.120 -0.002 0.000 0.296 370 V C 1.163 177.249 176.094 -0.013 0.000 1.046 370 V CA 0.023 62.315 62.300 -0.014 0.000 1.066 370 V CB 1.118 32.927 31.823 -0.024 0.000 0.968 370 V HN 0.364 nan 8.190 nan 0.000 0.483 371 R N 2.821 123.315 120.500 -0.010 0.000 2.593 371 R HA 0.182 4.520 4.340 -0.002 0.000 0.282 371 R C 0.342 176.635 176.300 -0.011 0.000 1.300 371 R CA -0.228 55.868 56.100 -0.008 0.000 1.221 371 R CB 0.388 30.686 30.300 -0.003 0.000 1.157 371 R HN 0.743 nan 8.270 nan 0.000 0.555 372 T N 2.222 116.767 114.554 -0.015 0.000 2.849 372 T HA -0.071 4.278 4.350 -0.002 0.000 0.289 372 T C 0.439 175.132 174.700 -0.012 0.000 1.010 372 T CA -0.127 61.963 62.100 -0.017 0.000 1.161 372 T CB 0.072 68.928 68.868 -0.020 0.000 0.989 372 T HN 0.553 nan 8.240 nan 0.000 0.523 373 D N 3.511 123.905 120.400 -0.011 0.000 2.430 373 D HA 0.192 4.831 4.640 -0.002 0.000 0.285 373 D C 0.524 176.821 176.300 -0.005 0.000 1.210 373 D CA -0.359 53.638 54.000 -0.005 0.000 1.080 373 D CB 0.233 41.032 40.800 -0.002 0.000 1.134 373 D HN 0.599 nan 8.370 nan 0.000 0.562 374 D N -1.529 118.871 120.400 -0.001 0.000 2.593 374 D HA 0.069 4.708 4.640 -0.002 0.000 0.241 374 D C -0.145 176.157 176.300 0.003 0.000 1.257 374 D CA -0.369 53.630 54.000 -0.001 0.000 0.828 374 D CB -0.770 40.030 40.800 -0.000 0.000 1.049 374 D HN 0.382 nan 8.370 nan 0.000 0.490 375 T N -1.730 112.828 114.554 0.006 0.000 2.904 375 T HA 0.319 4.668 4.350 -0.002 0.000 0.290 375 T C 0.854 175.561 174.700 0.011 0.000 1.018 375 T CA -0.587 61.522 62.100 0.015 0.000 1.075 375 T CB 2.360 71.244 68.868 0.027 0.000 0.986 375 T HN -0.201 nan 8.240 nan 0.000 0.523 376 K N 0.548 120.958 120.400 0.017 0.000 2.450 376 K HA 0.302 4.621 4.320 -0.002 0.000 0.206 376 K C 0.632 177.246 176.600 0.023 0.000 1.148 376 K CA 0.025 56.319 56.287 0.012 0.000 1.014 376 K CB 0.863 33.367 32.500 0.006 0.000 0.966 376 K HN 0.587 nan 8.250 nan 0.000 0.566 377 R N -0.422 120.106 120.500 0.047 0.000 2.817 377 R HA 0.351 4.689 4.340 -0.002 0.000 0.268 377 R C -1.456 174.944 176.300 0.167 0.000 1.027 377 R CA -0.814 55.333 56.100 0.078 0.000 0.928 377 R CB 1.341 31.671 30.300 0.050 0.000 1.228 377 R HN -0.162 nan 8.270 nan 0.000 0.469 378 F N 0.941 120.876 119.950 -0.026 0.000 2.361 378 F HA 0.680 5.206 4.527 -0.002 0.000 0.364 378 F C -0.239 175.548 175.800 -0.021 0.000 1.117 378 F CA -0.567 57.417 58.000 -0.026 0.000 1.071 378 F CB 1.196 40.177 39.000 -0.033 0.000 1.188 378 F HN 0.590 nan 8.300 nan 0.000 0.464 379 G N 4.470 113.194 108.800 -0.126 0.000 2.601 379 G HA2 0.289 4.248 3.960 -0.002 0.000 0.291 379 G HA3 0.289 4.248 3.960 -0.002 0.000 0.291 379 G C -0.199 174.596 174.900 -0.175 0.000 1.456 379 G CA -0.656 44.308 45.100 -0.227 0.000 0.804 379 G HN 0.378 nan 8.290 nan 0.000 0.499 380 E N -0.094 120.006 120.200 -0.167 0.000 2.049 380 E HA -0.134 4.215 4.350 -0.002 0.000 0.198 380 E C 2.575 179.145 176.600 -0.050 0.000 1.007 380 E CA 1.469 57.806 56.400 -0.106 0.000 0.809 380 E CB -0.004 29.643 29.700 -0.089 0.000 0.749 380 E HN 0.393 nan 8.360 nan 0.000 0.450 381 R N 0.289 120.766 120.500 -0.038 0.000 2.096 381 R HA -0.098 4.240 4.340 -0.002 0.000 0.235 381 R C 2.174 178.473 176.300 -0.001 0.000 1.127 381 R CA 1.378 57.468 56.100 -0.016 0.000 0.968 381 R CB -0.361 29.932 30.300 -0.012 0.000 0.861 381 R HN 0.136 nan 8.270 nan 0.000 0.440 382 E N -0.114 120.090 120.200 0.006 0.000 2.106 382 E HA -0.024 4.325 4.350 -0.002 0.000 0.192 382 E C 1.761 178.387 176.600 0.044 0.000 0.984 382 E CA 1.252 57.670 56.400 0.030 0.000 0.806 382 E CB -0.167 29.564 29.700 0.052 0.000 0.750 382 E HN 0.327 nan 8.360 nan 0.000 0.458 383 A N 0.269 123.119 122.820 0.050 0.000 1.978 383 A HA -0.214 4.105 4.320 -0.002 0.000 0.220 383 A C 2.126 179.730 177.584 0.033 0.000 1.170 383 A CA 1.636 53.712 52.037 0.065 0.000 0.636 383 A CB -0.575 18.462 19.000 0.061 0.000 0.810 383 A HN 0.320 nan 8.150 nan 0.000 0.448 384 M N -0.986 118.623 119.600 0.016 0.000 2.446 384 M HA -0.118 4.361 4.480 -0.002 0.000 0.263 384 M C 1.199 177.507 176.300 0.012 0.000 1.066 384 M CA 1.351 56.657 55.300 0.009 0.000 1.087 384 M CB -0.090 32.512 32.600 0.003 0.000 1.406 384 M HN 0.299 nan 8.290 nan 0.000 0.459 385 K N -0.419 119.991 120.400 0.017 0.000 2.374 385 K HA 0.211 4.530 4.320 -0.002 0.000 0.202 385 K C 0.744 177.354 176.600 0.017 0.000 1.040 385 K CA -0.268 56.028 56.287 0.015 0.000 1.085 385 K CB 0.604 33.112 32.500 0.014 0.000 0.873 385 K HN 0.221 nan 8.250 nan 0.000 0.539 386 G N 0.269 109.083 108.800 0.024 0.000 2.554 386 G HA2 0.117 4.075 3.960 -0.002 0.000 0.238 386 G HA3 0.117 4.075 3.960 -0.002 0.000 0.238 386 G C 0.938 175.846 174.900 0.014 0.000 1.259 386 G CA -0.189 44.925 45.100 0.022 0.000 0.843 386 G HN 0.227 nan 8.290 nan 0.000 0.582 387 G N 0.238 109.044 108.800 0.009 0.000 2.598 387 G HA2 -0.076 3.883 3.960 -0.002 0.000 0.215 387 G HA3 -0.076 3.883 3.960 -0.002 0.000 0.215 387 G C 1.537 176.441 174.900 0.005 0.000 1.131 387 G CA 0.195 45.299 45.100 0.006 0.000 0.785 387 G HN 0.470 nan 8.290 nan 0.000 0.539 388 L N -0.120 121.107 121.223 0.006 0.000 2.313 388 L HA 0.238 4.577 4.340 -0.002 0.000 0.214 388 L C 1.809 178.683 176.870 0.005 0.000 1.119 388 L CA 0.471 55.314 54.840 0.004 0.000 0.809 388 L CB -0.519 41.541 42.059 0.003 0.000 0.933 388 L HN 0.419 nan 8.230 nan 0.000 0.449 389 G N 0.553 109.358 108.800 0.007 0.000 2.693 389 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.226 389 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.226 389 G C -0.236 174.666 174.900 0.003 0.000 1.354 389 G CA -0.249 44.855 45.100 0.006 0.000 0.873 389 G HN 0.293 nan 8.290 nan 0.000 0.562 390 R N 0.485 120.986 120.500 0.000 0.000 2.196 390 R HA 0.592 4.931 4.340 -0.002 0.000 0.340 390 R C 0.967 177.258 176.300 -0.015 0.000 1.043 390 R CA -0.191 55.906 56.100 -0.006 0.000 0.883 390 R CB -0.251 30.047 30.300 -0.004 0.000 1.078 390 R HN 0.783 nan 8.270 nan 0.000 0.462 391 I N -0.362 120.191 120.570 -0.029 0.000 3.436 391 I HA 0.630 4.799 4.170 -0.002 0.000 0.300 391 I C -0.490 175.568 176.117 -0.097 0.000 1.131 391 I CA -1.528 59.740 61.300 -0.053 0.000 1.001 391 I CB 1.564 39.535 38.000 -0.048 0.000 1.305 391 I HN 0.324 nan 8.210 nan 0.000 0.494 392 R N 0.865 121.255 120.500 -0.184 0.000 2.536 392 R HA 0.337 4.676 4.340 -0.002 0.000 0.279 392 R C 1.015 177.140 176.300 -0.291 0.000 1.001 392 R CA -0.046 55.868 56.100 -0.311 0.000 1.027 392 R CB 1.314 31.208 30.300 -0.678 0.000 1.096 392 R HN 0.995 nan 8.270 nan 0.000 0.502 393 G N 0.953 109.620 108.800 -0.222 0.000 2.442 393 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.219 393 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.219 393 G C 0.975 175.827 174.900 -0.080 0.000 1.141 393 G CA 1.303 46.326 45.100 -0.129 0.000 0.763 393 G HN 0.800 nan 8.290 nan 0.000 0.554 394 H N -0.939 118.135 119.070 0.005 0.000 2.556 394 H HA 0.209 4.764 4.556 -0.001 0.000 0.268 394 H C 1.095 176.442 175.328 0.033 0.000 0.996 394 H CA 0.757 56.820 56.048 0.025 0.000 1.157 394 H CB 0.010 29.795 29.762 0.039 0.000 1.355 394 H HN 0.215 nan 8.280 nan 0.000 0.597 395 D N 0.398 120.798 120.400 -0.000 0.000 2.346 395 D HA 0.044 4.683 4.640 -0.002 0.000 0.206 395 D C 1.895 178.215 176.300 0.033 0.000 1.001 395 D CA 0.259 54.293 54.000 0.056 0.000 0.871 395 D CB 0.339 41.130 40.800 -0.014 0.000 0.943 395 D HN 0.455 nan 8.370 nan 0.000 0.518 396 I N 0.560 121.139 120.570 0.014 0.000 2.099 396 I HA -0.258 3.911 4.170 -0.002 0.000 0.239 396 I C 2.490 178.618 176.117 0.020 0.000 1.066 396 I CA 0.846 62.156 61.300 0.016 0.000 1.324 396 I CB -0.405 37.602 38.000 0.012 0.000 1.037 396 I HN -0.133 nan 8.210 nan 0.000 0.401 397 V N 1.343 121.273 119.914 0.027 0.000 2.252 397 V HA -0.199 3.920 4.120 -0.002 0.000 0.249 397 V C -0.256 175.668 176.094 -0.283 0.000 1.056 397 V CA 2.391 64.637 62.300 -0.089 0.000 1.022 397 V CB -1.791 29.993 31.823 -0.065 0.000 0.641 397 V HN 0.288 nan 8.190 nan 0.000 0.445 398 P HA -0.171 nan 4.420 nan 0.000 0.216 398 P C 1.762 179.017 177.300 -0.074 0.000 1.150 398 P CA 1.694 64.749 63.100 -0.077 0.000 0.843 398 P CB -0.045 31.734 31.700 0.132 0.000 0.787 399 I N -2.231 118.319 120.570 -0.033 0.000 2.286 399 I HA -0.209 3.960 4.170 -0.002 0.000 0.245 399 I C 2.358 178.457 176.117 -0.029 0.000 1.104 399 I CA 1.380 62.671 61.300 -0.014 0.000 1.397 399 I CB -0.457 37.544 38.000 0.001 0.000 1.072 399 I HN -0.071 nan 8.210 nan 0.000 0.417 400 M N -0.460 119.119 119.600 -0.036 0.000 2.086 400 M HA -0.223 4.256 4.480 -0.002 0.000 0.261 400 M C 2.394 178.670 176.300 -0.040 0.000 1.067 400 M CA 1.674 56.976 55.300 0.004 0.000 1.116 400 M CB -0.334 32.336 32.600 0.117 0.000 1.348 400 M HN 0.194 nan 8.290 nan 0.000 0.407 401 M N -0.122 119.362 119.600 -0.194 0.000 2.213 401 M HA -0.201 4.278 4.480 -0.002 0.000 0.263 401 M C 1.557 177.816 176.300 -0.068 0.000 1.062 401 M CA 1.632 56.789 55.300 -0.238 0.000 1.105 401 M CB -1.347 30.842 32.600 -0.685 0.000 1.385 401 M HN 0.253 nan 8.290 nan 0.000 0.417 402 D N 0.200 120.576 120.400 -0.040 0.000 2.183 402 D HA -0.062 4.577 4.640 -0.002 0.000 0.203 402 D C 2.066 178.376 176.300 0.017 0.000 0.969 402 D CA 0.754 54.764 54.000 0.017 0.000 0.842 402 D CB 0.120 40.937 40.800 0.028 0.000 0.957 402 D HN 0.305 nan 8.370 nan 0.000 0.484 403 L N -0.405 120.822 121.223 0.006 0.000 2.217 403 L HA 0.019 4.358 4.340 -0.002 0.000 0.211 403 L C 2.114 178.995 176.870 0.019 0.000 1.107 403 L CA 0.558 55.405 54.840 0.011 0.000 0.783 403 L CB -0.220 41.843 42.059 0.006 0.000 0.919 403 L HN 0.125 nan 8.230 nan 0.000 0.442 404 M N -0.472 119.142 119.600 0.024 0.000 2.618 404 M HA 0.031 4.510 4.480 -0.002 0.000 0.240 404 M C 0.064 176.390 176.300 0.042 0.000 1.123 404 M CA 0.221 55.545 55.300 0.039 0.000 1.060 404 M CB 0.040 32.675 32.600 0.059 0.000 1.535 404 M HN 0.206 nan 8.290 nan 0.000 0.507 405 N N 1.118 119.841 118.700 0.038 0.000 2.725 405 N HA -0.189 4.549 4.740 -0.002 0.000 0.249 405 N C 0.025 175.572 175.510 0.061 0.000 1.103 405 N CA 0.816 53.893 53.050 0.045 0.000 0.707 405 N CB -1.148 37.363 38.487 0.039 0.000 1.043 405 N HN 0.538 nan 8.380 nan 0.000 0.553 406 R N -0.340 120.203 120.500 0.071 0.000 2.509 406 R HA 0.106 4.445 4.340 -0.002 0.000 0.300 406 R C 0.545 176.947 176.300 0.169 0.000 0.985 406 R CA 0.115 56.279 56.100 0.107 0.000 1.092 406 R CB 0.526 30.888 30.300 0.104 0.000 1.237 406 R HN 0.332 nan 8.270 nan 0.000 0.546 407 S N 0.216 116.003 115.700 0.145 0.000 2.652 407 S HA 0.312 4.780 4.470 -0.002 0.000 0.270 407 S C -0.136 174.543 174.600 0.132 0.000 1.243 407 S CA -0.671 57.646 58.200 0.195 0.000 0.999 407 S CB 1.813 65.105 63.200 0.154 0.000 0.973 407 S HN 0.050 nan 8.310 nan 0.000 0.544 408 E N 0.648 120.918 120.200 0.117 0.000 2.234 408 E HA 0.282 4.630 4.350 -0.002 0.000 0.266 408 E C -0.928 175.726 176.600 0.090 0.000 0.877 408 E CA -0.946 55.502 56.400 0.079 0.000 0.758 408 E CB 1.912 31.641 29.700 0.048 0.000 1.170 408 E HN 0.768 nan 8.360 nan 0.000 0.415 409 K N 1.438 121.888 120.400 0.083 0.000 2.355 409 K HA 0.202 4.520 4.320 -0.002 0.000 0.270 409 K C -0.562 176.130 176.600 0.153 0.000 1.003 409 K CA -0.228 56.119 56.287 0.099 0.000 0.957 409 K CB 0.576 33.109 32.500 0.055 0.000 0.939 409 K HN 0.318 nan 8.250 nan 0.000 0.482 410 F N 2.000 121.952 119.950 0.003 0.000 2.402 410 F HA 0.538 5.064 4.527 -0.002 0.000 0.355 410 F C 0.348 176.148 175.800 -0.001 0.000 1.123 410 F CA 0.562 58.559 58.000 -0.004 0.000 1.021 410 F CB 0.766 39.764 39.000 -0.005 0.000 1.160 410 F HN 1.037 nan 8.300 nan 0.000 0.451 411 G N 3.379 111.924 108.800 -0.425 0.000 2.500 411 G HA2 0.449 4.408 3.960 -0.002 0.000 0.209 411 G HA3 0.449 4.408 3.960 -0.002 0.000 0.209 411 G C -0.151 174.632 174.900 -0.195 0.000 1.283 411 G CA -0.127 44.699 45.100 -0.458 0.000 0.960 411 G HN 2.513 nan 8.290 nan 0.000 0.528 412 A N 0.000 122.722 122.820 -0.163 0.000 2.254 412 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 412 A CA 0.000 51.983 52.037 -0.090 0.000 0.836 412 A CB 0.000 18.963 19.000 -0.061 0.000 0.831 412 A HN 0.000 nan 8.150 nan 0.000 0.486