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 2x7l_1_G DATA FIRST_RESID 1 DATA SEQUENCE QEQLVESGGR LVTPGTALTL TcKVSGFSLS GFWLNWVRQA PGKGLEWVGA DATA SEQUENCE IYRGSGSEWY ASWAKGRFTI SDTSTTVTLK LTSPTTEDTA TYFcAADTTD DATA SEQUENCE NGYFTIWGPG TLVTVSSAST KGPSVFPLAP SAKSTSGGTA ALGcLVKDYF DATA SEQUENCE PEPVTVSWNS GALTSGVHTF PAVLQSSGLY SLSSVVTVPS SSLGTQTYIc DATA SEQUENCE NVNHKPSNTK VDKKAEPKSC D 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.873 176.000 -0.212 0.000 1.003 1 Q CA 0.000 55.723 55.803 -0.134 0.000 1.022 1 Q CB 0.000 28.677 28.738 -0.102 0.000 1.108 2 E N 1.293 121.271 120.200 -0.371 0.000 2.438 2 E HA 0.194 4.544 4.350 0.000 0.000 0.261 2 E C -0.020 176.330 176.600 -0.416 0.000 1.103 2 E CA 0.700 56.669 56.400 -0.719 0.000 0.959 2 E CB 0.573 29.491 29.700 -1.303 0.000 0.958 2 E HN 0.035 nan 8.360 nan 0.000 0.447 3 Q N 0.857 120.473 119.800 -0.307 0.000 2.578 3 Q HA 0.485 4.825 4.340 0.000 0.000 0.284 3 Q C -1.990 174.112 176.000 0.169 0.000 0.960 3 Q CA -0.590 55.203 55.803 -0.016 0.000 0.809 3 Q CB 1.395 30.129 28.738 -0.008 0.000 1.462 3 Q HN 0.428 nan 8.270 nan 0.000 0.392 4 L N 1.394 122.710 121.223 0.154 0.000 2.482 4 L HA 0.742 5.082 4.340 0.000 0.000 0.263 4 L C -1.289 175.648 176.870 0.112 0.000 0.957 4 L CA -0.896 54.034 54.840 0.149 0.000 0.836 4 L CB 2.383 44.519 42.059 0.129 0.000 1.324 4 L HN 0.332 nan 8.230 nan 0.000 0.406 5 V N 1.440 121.411 119.914 0.095 0.000 2.623 5 V HA 0.473 4.593 4.120 0.000 0.000 0.304 5 V C -0.692 175.458 176.094 0.094 0.000 1.054 5 V CA -0.712 61.639 62.300 0.086 0.000 0.882 5 V CB 1.966 33.832 31.823 0.072 0.000 1.002 5 V HN 0.770 nan 8.190 nan 0.000 0.424 6 E N 3.028 123.288 120.200 0.101 0.000 2.202 6 E HA 0.817 5.167 4.350 0.000 0.000 0.272 6 E C -0.599 176.069 176.600 0.112 0.000 0.951 6 E CA -0.612 55.880 56.400 0.154 0.000 0.813 6 E CB 2.339 32.189 29.700 0.250 0.000 1.151 6 E HN 0.688 nan 8.360 nan 0.000 0.398 7 S N -0.913 114.858 115.700 0.117 0.000 2.685 7 S HA 0.747 5.217 4.470 0.000 0.000 0.282 7 S C 0.673 175.298 174.600 0.042 0.000 1.159 7 S CA -0.395 57.842 58.200 0.063 0.000 0.833 7 S CB 1.439 64.667 63.200 0.046 0.000 1.151 7 S HN 1.147 nan 8.310 nan 0.000 0.485 8 G N -0.399 108.405 108.800 0.006 0.000 2.194 8 G HA2 -0.028 3.932 3.960 0.000 0.000 0.236 8 G HA3 -0.028 3.932 3.960 0.000 0.000 0.236 8 G C 0.548 175.420 174.900 -0.046 0.000 0.987 8 G CA -0.092 44.991 45.100 -0.028 0.000 0.635 8 G HN 1.611 nan 8.290 nan 0.000 0.520 9 G N 0.350 109.136 108.800 -0.023 0.000 2.367 9 G HA2 0.522 4.482 3.960 0.000 0.000 0.280 9 G HA3 0.522 4.482 3.960 0.000 0.000 0.280 9 G C 0.022 174.905 174.900 -0.028 0.000 1.175 9 G CA 0.789 45.876 45.100 -0.021 0.000 1.001 9 G HN 0.716 nan 8.290 nan 0.000 0.437 10 R N 2.468 122.945 120.500 -0.039 0.000 2.710 10 R HA 0.331 4.671 4.340 0.000 0.000 0.270 10 R C -1.048 175.228 176.300 -0.041 0.000 1.021 10 R CA -1.036 55.038 56.100 -0.044 0.000 0.889 10 R CB 1.376 31.650 30.300 -0.043 0.000 1.243 10 R HN 0.435 nan 8.270 nan 0.000 0.464 11 L N 4.978 126.170 121.223 -0.051 0.000 2.462 11 L HA 0.306 4.646 4.340 0.000 0.000 0.272 11 L C -0.835 176.039 176.870 0.008 0.000 1.166 11 L CA 0.350 55.171 54.840 -0.032 0.000 0.880 11 L CB 0.683 42.705 42.059 -0.062 0.000 1.142 11 L HN 0.549 nan 8.230 nan 0.000 0.473 12 V N 1.661 121.591 119.914 0.026 0.000 3.040 12 V HA 0.651 4.771 4.120 0.000 0.000 0.312 12 V C 0.234 176.356 176.094 0.047 0.000 1.115 12 V CA -0.750 61.563 62.300 0.022 0.000 0.998 12 V CB 1.585 33.400 31.823 -0.013 0.000 1.042 12 V HN 0.815 nan 8.190 nan 0.000 0.433 13 T N 1.094 115.670 114.554 0.037 0.000 2.828 13 T HA 0.522 4.872 4.350 0.000 0.000 0.290 13 T C -2.624 172.092 174.700 0.027 0.000 1.019 13 T CA -1.235 60.890 62.100 0.041 0.000 1.031 13 T CB 0.547 69.433 68.868 0.029 0.000 1.001 13 T HN 0.725 nan 8.240 nan 0.000 0.531 14 P HA 0.349 nan 4.420 nan 0.000 0.275 14 P C 1.176 178.477 177.300 0.001 0.000 1.228 14 P CA 0.509 63.621 63.100 0.020 0.000 0.786 14 P CB 0.394 32.111 31.700 0.029 0.000 0.927 15 G N 1.599 110.392 108.800 -0.012 0.000 2.304 15 G HA2 -0.263 3.697 3.960 0.000 0.000 0.252 15 G HA3 -0.263 3.697 3.960 0.000 0.000 0.252 15 G C 0.409 175.283 174.900 -0.042 0.000 1.014 15 G CA 0.543 45.626 45.100 -0.028 0.000 0.619 15 G HN 0.854 nan 8.290 nan 0.000 0.525 16 T N 0.015 114.548 114.554 -0.035 0.000 2.848 16 T HA 0.683 5.033 4.350 0.000 0.000 0.283 16 T C 0.667 175.328 174.700 -0.066 0.000 0.919 16 T CA 0.696 62.771 62.100 -0.042 0.000 1.071 16 T CB 1.065 69.918 68.868 -0.025 0.000 0.912 16 T HN 1.777 nan 8.240 nan 0.000 0.570 17 A N 4.756 127.525 122.820 -0.085 0.000 2.540 17 A HA 0.506 4.826 4.320 0.000 0.000 0.239 17 A C 0.120 177.633 177.584 -0.119 0.000 1.061 17 A CA -0.477 51.488 52.037 -0.120 0.000 0.758 17 A CB -0.074 18.852 19.000 -0.123 0.000 0.991 17 A HN 1.027 nan 8.150 nan 0.000 0.502 18 L N 2.019 123.148 121.223 -0.156 0.000 2.323 18 L HA 0.776 5.116 4.340 0.000 0.000 0.265 18 L C -0.427 176.328 176.870 -0.192 0.000 1.012 18 L CA -0.338 54.409 54.840 -0.155 0.000 0.820 18 L CB 2.485 44.448 42.059 -0.161 0.000 1.334 18 L HN 0.669 nan 8.230 nan 0.000 0.427 19 T N 3.659 118.112 114.554 -0.168 0.000 2.881 19 T HA 0.497 4.847 4.350 0.000 0.000 0.291 19 T C -0.539 174.056 174.700 -0.175 0.000 0.990 19 T CA -0.381 61.612 62.100 -0.179 0.000 0.976 19 T CB 1.174 69.967 68.868 -0.125 0.000 0.970 19 T HN 0.324 nan 8.240 nan 0.000 0.438 20 L N 2.765 123.834 121.223 -0.258 0.000 2.379 20 L HA 0.776 5.116 4.340 0.000 0.000 0.269 20 L C 0.815 177.632 176.870 -0.090 0.000 1.084 20 L CA -0.695 54.009 54.840 -0.227 0.000 0.802 20 L CB 1.459 43.242 42.059 -0.460 0.000 1.175 20 L HN 0.693 nan 8.230 nan 0.000 0.448 21 T N -0.458 114.152 114.554 0.093 0.000 2.893 21 T HA 0.456 4.806 4.350 0.000 0.000 0.293 21 T C -1.095 173.802 174.700 0.329 0.000 1.027 21 T CA -0.680 61.534 62.100 0.190 0.000 0.988 21 T CB 1.601 70.525 68.868 0.094 0.000 1.043 21 T HN 0.689 nan 8.240 nan 0.000 0.461 22 c N 4.998 123.792 118.600 0.322 0.000 2.322 22 c HA 0.616 5.186 4.570 0.000 0.000 0.324 22 c C -0.152 174.005 174.090 0.111 0.000 1.249 22 c CA -0.745 55.698 56.329 0.190 0.000 1.453 22 c CB -0.444 42.085 42.510 0.031 0.000 2.145 22 c HN 1.042 nan 8.230 nan 0.000 0.466 23 K N 5.431 125.890 120.400 0.098 0.000 2.127 23 K HA 0.331 4.651 4.320 0.000 0.000 0.261 23 K C -0.248 176.421 176.600 0.116 0.000 1.129 23 K CA -0.195 56.147 56.287 0.091 0.000 0.993 23 K CB 0.408 32.956 32.500 0.080 0.000 1.410 23 K HN 0.586 nan 8.250 nan 0.000 0.380 24 V N 2.628 122.617 119.914 0.125 0.000 2.508 24 V HA 0.100 4.220 4.120 0.000 0.000 0.281 24 V C 0.063 176.318 176.094 0.268 0.000 1.041 24 V CA -0.219 62.212 62.300 0.219 0.000 1.016 24 V CB 0.468 32.365 31.823 0.123 0.000 0.984 24 V HN 0.819 nan 8.190 nan 0.000 0.478 25 S N 2.375 118.291 115.700 0.360 0.000 2.652 25 S HA 0.680 5.151 4.470 0.000 0.000 0.273 25 S C 0.271 174.890 174.600 0.032 0.000 1.172 25 S CA -0.066 58.249 58.200 0.191 0.000 1.009 25 S CB 1.390 64.649 63.200 0.099 0.000 1.094 25 S HN 1.774 nan 8.310 nan 0.000 0.471 26 G N 0.986 109.794 108.800 0.013 0.000 2.184 26 G HA2 -0.169 3.791 3.960 0.000 0.000 0.206 26 G HA3 -0.169 3.791 3.960 0.000 0.000 0.206 26 G C -0.344 174.423 174.900 -0.222 0.000 0.995 26 G CA -0.740 44.276 45.100 -0.140 0.000 0.651 26 G HN 0.679 nan 8.290 nan 0.000 0.511 27 F N 2.831 122.792 119.950 0.019 0.000 2.462 27 F HA 0.396 4.923 4.527 0.000 0.000 0.360 27 F C 1.981 177.806 175.800 0.041 0.000 1.134 27 F CA 0.419 58.425 58.000 0.009 0.000 1.148 27 F CB 1.231 40.269 39.000 0.063 0.000 1.147 27 F HN 0.183 nan 8.300 nan 0.000 0.550 28 S N 4.081 119.851 115.700 0.117 0.000 2.374 28 S HA -0.192 4.278 4.470 0.000 0.000 0.227 28 S C 0.798 175.475 174.600 0.128 0.000 1.037 28 S CA 0.584 58.837 58.200 0.090 0.000 1.024 28 S CB -1.008 62.218 63.200 0.043 0.000 0.861 28 S HN 0.522 nan 8.310 nan 0.000 0.456 29 L N 2.139 123.464 121.223 0.171 0.000 2.455 29 L HA 0.389 4.729 4.340 0.000 0.000 0.272 29 L C 1.463 178.473 176.870 0.234 0.000 1.174 29 L CA -0.171 54.781 54.840 0.187 0.000 0.869 29 L CB -0.132 42.037 42.059 0.182 0.000 1.130 29 L HN 0.246 nan 8.230 nan 0.000 0.474 30 S N 2.857 118.645 115.700 0.147 0.000 2.404 30 S HA 0.025 4.495 4.470 0.000 0.000 0.216 30 S C 0.927 175.536 174.600 0.014 0.000 1.039 30 S CA 0.412 58.662 58.200 0.083 0.000 1.062 30 S CB -0.947 62.287 63.200 0.057 0.000 1.046 30 S HN 0.933 nan 8.310 nan 0.000 0.415 31 G N 0.727 109.535 108.800 0.014 0.000 2.420 31 G HA2 0.653 4.613 3.960 0.000 0.000 0.331 31 G HA3 0.653 4.613 3.960 0.000 0.000 0.331 31 G C -0.813 173.952 174.900 -0.224 0.000 1.168 31 G CA -1.018 43.990 45.100 -0.154 0.000 0.936 31 G HN 0.703 nan 8.290 nan 0.000 0.479 32 F N -1.648 117.820 119.950 -0.804 0.000 3.052 32 F HA 0.666 5.193 4.527 0.000 0.000 0.323 32 F C -1.791 173.287 175.800 -1.204 0.000 1.178 32 F CA -2.419 54.975 58.000 -1.011 0.000 0.892 32 F CB 1.030 39.750 39.000 -0.467 0.000 1.416 32 F HN 0.434 nan 8.300 nan 0.000 0.488 33 W N 2.356 123.460 121.300 -0.328 0.000 2.322 33 W HA 0.662 5.322 4.660 0.000 0.000 0.307 33 W C -1.048 175.393 176.519 -0.130 0.000 1.220 33 W CA -0.505 56.691 57.345 -0.249 0.000 1.210 33 W CB 1.605 30.997 29.460 -0.114 0.000 1.223 33 W HN 0.474 nan 8.180 nan 0.000 0.511 34 L N 5.827 127.077 121.223 0.046 0.000 2.342 34 L HA 0.396 4.736 4.340 0.000 0.000 0.276 34 L C -0.520 176.235 176.870 -0.192 0.000 0.997 34 L CA -0.213 54.547 54.840 -0.133 0.000 0.838 34 L CB 0.381 42.313 42.059 -0.211 0.000 1.224 34 L HN 0.396 nan 8.230 nan 0.000 0.416 35 N N 3.406 121.853 118.700 -0.421 0.000 2.456 35 N HA 0.342 5.082 4.740 0.000 0.000 0.296 35 N C -1.579 173.590 175.510 -0.568 0.000 1.102 35 N CA -0.525 52.267 53.050 -0.429 0.000 0.924 35 N CB 1.433 39.599 38.487 -0.536 0.000 1.186 35 N HN 0.415 nan 8.380 nan 0.000 0.492 36 W N 1.010 122.153 121.300 -0.263 0.000 2.376 36 W HA 0.455 5.115 4.660 0.000 0.000 0.312 36 W C -0.572 175.916 176.519 -0.051 0.000 1.060 36 W CA -0.570 56.722 57.345 -0.088 0.000 1.221 36 W CB 1.262 30.701 29.460 -0.036 0.000 1.281 36 W HN 0.021 nan 8.180 nan 0.000 0.456 37 V N 5.194 125.341 119.914 0.388 0.000 2.483 37 V HA 0.487 4.607 4.120 0.000 0.000 0.297 37 V C 0.053 176.419 176.094 0.455 0.000 1.027 37 V CA -1.218 61.333 62.300 0.419 0.000 0.855 37 V CB 1.259 33.385 31.823 0.505 0.000 0.995 37 V HN 0.586 nan 8.190 nan 0.000 0.424 38 R N 3.696 124.332 120.500 0.227 0.000 2.674 38 R HA 0.809 5.149 4.340 0.000 0.000 0.266 38 R C -0.637 175.703 176.300 0.066 0.000 1.016 38 R CA -0.819 55.247 56.100 -0.058 0.000 1.062 38 R CB 1.710 31.595 30.300 -0.692 0.000 1.142 38 R HN 0.635 nan 8.270 nan 0.000 0.517 39 Q N 1.454 121.281 119.800 0.045 0.000 2.759 39 Q HA 0.342 4.682 4.340 0.000 0.000 0.225 39 Q C -1.427 174.608 176.000 0.059 0.000 0.823 39 Q CA -0.404 55.448 55.803 0.082 0.000 0.828 39 Q CB 1.782 30.622 28.738 0.170 0.000 1.425 39 Q HN 0.892 nan 8.270 nan 0.000 0.449 40 A N 4.159 126.988 122.820 0.015 0.000 2.409 40 A HA 0.437 4.757 4.320 0.000 0.000 0.246 40 A C -2.090 175.531 177.584 0.062 0.000 1.099 40 A CA -0.769 51.290 52.037 0.036 0.000 0.789 40 A CB -0.355 18.656 19.000 0.017 0.000 1.053 40 A HN 0.629 nan 8.150 nan 0.000 0.503 41 P HA 0.103 nan 4.420 nan 0.000 0.260 41 P C 0.641 177.981 177.300 0.067 0.000 1.207 41 P CA 1.595 64.749 63.100 0.090 0.000 0.780 41 P CB -0.153 31.619 31.700 0.120 0.000 0.789 42 G N 2.604 111.441 108.800 0.062 0.000 2.323 42 G HA2 -0.233 3.727 3.960 0.000 0.000 0.292 42 G HA3 -0.233 3.727 3.960 0.000 0.000 0.292 42 G C 0.090 175.007 174.900 0.027 0.000 1.040 42 G CA 0.085 45.211 45.100 0.043 0.000 0.942 42 G HN 0.553 nan 8.290 nan 0.000 0.506 43 K N -0.824 119.591 120.400 0.024 0.000 2.261 43 K HA 0.733 5.053 4.320 0.000 0.000 0.242 43 K C 0.874 177.476 176.600 0.004 0.000 1.083 43 K CA -0.225 56.067 56.287 0.009 0.000 0.880 43 K CB 1.115 33.615 32.500 0.001 0.000 1.353 43 K HN 0.325 nan 8.250 nan 0.000 0.486 44 G N 0.300 109.097 108.800 -0.006 0.000 2.580 44 G HA2 0.431 4.391 3.960 0.000 0.000 0.278 44 G HA3 0.431 4.391 3.960 0.000 0.000 0.278 44 G C -0.220 174.684 174.900 0.008 0.000 1.212 44 G CA -0.703 44.394 45.100 -0.005 0.000 0.939 44 G HN 0.296 nan 8.290 nan 0.000 0.513 45 L N 0.137 121.372 121.223 0.019 0.000 2.380 45 L HA 0.328 4.668 4.340 0.000 0.000 0.273 45 L C 0.102 177.044 176.870 0.120 0.000 1.138 45 L CA 0.113 54.995 54.840 0.068 0.000 0.832 45 L CB 0.763 42.865 42.059 0.072 0.000 1.124 45 L HN 0.507 nan 8.230 nan 0.000 0.454 46 E N 2.126 122.435 120.200 0.181 0.000 2.241 46 E HA 0.145 4.495 4.350 0.000 0.000 0.263 46 E C -1.483 175.394 176.600 0.462 0.000 0.882 46 E CA -0.630 55.930 56.400 0.266 0.000 0.769 46 E CB 1.908 31.671 29.700 0.105 0.000 1.185 46 E HN 0.437 nan 8.360 nan 0.000 0.415 47 W N 4.678 126.173 121.300 0.326 0.000 2.304 47 W HA 0.179 4.839 4.660 0.000 0.000 0.313 47 W C 0.004 176.714 176.519 0.318 0.000 1.323 47 W CA -0.099 57.430 57.345 0.307 0.000 1.223 47 W CB 0.718 30.323 29.460 0.241 0.000 1.237 47 W HN 0.374 nan 8.180 nan 0.000 0.535 48 V N 5.728 125.506 119.914 -0.225 0.000 2.492 48 V HA 0.438 4.558 4.120 0.000 0.000 0.241 48 V C 1.160 176.601 176.094 -1.088 0.000 1.041 48 V CA 1.180 63.149 62.300 -0.550 0.000 1.057 48 V CB -0.881 30.769 31.823 -0.288 0.000 0.711 48 V HN 0.854 nan 8.190 nan 0.000 0.468 49 G N -1.534 106.335 108.800 -1.551 0.000 2.340 49 G HA2 0.717 4.677 3.960 0.000 0.000 0.299 49 G HA3 0.717 4.677 3.960 0.000 0.000 0.299 49 G C -1.728 172.637 174.900 -0.893 0.000 1.291 49 G CA 0.193 44.351 45.100 -1.570 0.000 0.841 49 G HN 0.778 nan 8.290 nan 0.000 0.500 50 A N -1.132 121.551 122.820 -0.229 0.000 2.599 50 A HA 0.874 5.194 4.320 0.000 0.000 0.290 50 A C -1.800 175.987 177.584 0.338 0.000 1.101 50 A CA -0.389 51.761 52.037 0.190 0.000 0.674 50 A CB 1.502 20.781 19.000 0.465 0.000 1.277 50 A HN 1.749 nan 8.150 nan 0.000 0.419 51 I N -0.226 120.572 120.570 0.380 0.000 2.656 51 I HA 0.452 4.622 4.170 0.000 0.000 0.292 51 I C -1.845 174.217 176.117 -0.090 0.000 1.144 51 I CA -0.629 60.795 61.300 0.206 0.000 1.038 51 I CB 1.863 39.887 38.000 0.041 0.000 1.244 51 I HN 0.761 nan 8.210 nan 0.000 0.420 52 Y N 7.065 127.102 120.300 -0.439 0.000 2.365 52 Y HA 0.336 4.886 4.550 0.000 0.000 0.340 52 Y C 1.367 176.992 175.900 -0.458 0.000 1.016 52 Y CA 0.095 57.725 58.100 -0.783 0.000 1.196 52 Y CB 0.786 38.664 38.460 -0.970 0.000 1.167 52 Y HN 0.592 nan 8.280 nan 0.000 0.509 53 R N 2.724 122.850 120.500 -0.622 0.000 2.122 53 R HA -0.232 4.108 4.340 0.000 0.000 0.236 53 R C 2.167 178.346 176.300 -0.201 0.000 1.129 53 R CA 1.943 57.754 56.100 -0.482 0.000 0.925 53 R CB -0.898 28.885 30.300 -0.863 0.000 0.850 53 R HN 1.012 nan 8.270 nan 0.000 0.431 54 G N 0.254 109.015 108.800 -0.065 0.000 2.479 54 G HA2 -0.249 3.711 3.960 0.000 0.000 0.220 54 G HA3 -0.249 3.711 3.960 0.000 0.000 0.220 54 G C 0.822 175.702 174.900 -0.033 0.000 1.115 54 G CA 1.103 46.188 45.100 -0.026 0.000 0.757 54 G HN 0.505 nan 8.290 nan 0.000 0.560 55 S N -1.522 114.166 115.700 -0.020 0.000 2.589 55 S HA 0.630 5.100 4.470 0.000 0.000 0.272 55 S C 0.822 175.398 174.600 -0.040 0.000 1.096 55 S CA 0.067 58.243 58.200 -0.041 0.000 0.985 55 S CB 1.498 64.663 63.200 -0.058 0.000 1.278 55 S HN 0.479 nan 8.310 nan 0.000 0.528 56 G N 0.226 109.005 108.800 -0.035 0.000 4.543 56 G HA2 0.382 4.342 3.960 0.000 0.000 0.286 56 G HA3 0.382 4.342 3.960 0.000 0.000 0.286 56 G C -0.361 174.518 174.900 -0.036 0.000 1.112 56 G CA -0.299 44.781 45.100 -0.033 0.000 0.870 56 G HN 0.541 nan 8.290 nan 0.000 0.540 57 S N 0.928 116.623 115.700 -0.007 0.000 2.681 57 S HA 0.264 4.734 4.470 0.000 0.000 0.313 57 S C 0.110 174.734 174.600 0.041 0.000 1.137 57 S CA -0.281 57.937 58.200 0.030 0.000 1.045 57 S CB 0.193 63.525 63.200 0.220 0.000 1.208 57 S HN 0.499 nan 8.310 nan 0.000 0.523 58 E N 2.754 122.844 120.200 -0.183 0.000 2.200 58 E HA 0.296 4.646 4.350 0.000 0.000 0.283 58 E C -1.258 175.038 176.600 -0.507 0.000 1.015 58 E CA -0.243 56.018 56.400 -0.233 0.000 0.819 58 E CB 0.917 30.549 29.700 -0.112 0.000 1.081 58 E HN 0.545 nan 8.360 nan 0.000 0.397 59 W N 2.861 124.050 121.300 -0.184 0.000 2.715 59 W HA 0.367 5.027 4.660 0.000 0.000 0.331 59 W C -0.914 175.413 176.519 -0.320 0.000 1.031 59 W CA -0.512 56.819 57.345 -0.022 0.000 1.237 59 W CB 0.870 30.488 29.460 0.262 0.000 1.378 59 W HN 0.504 nan 8.180 nan 0.000 0.454 60 Y N 1.269 121.723 120.300 0.258 0.000 2.675 60 Y HA 0.830 5.380 4.550 0.000 0.000 0.328 60 Y C 0.543 176.528 175.900 0.142 0.000 1.092 60 Y CA -1.598 56.480 58.100 -0.036 0.000 1.190 60 Y CB 1.106 39.495 38.460 -0.118 0.000 1.350 60 Y HN 0.417 nan 8.280 nan 0.000 0.525 61 A N -0.217 122.626 122.820 0.038 0.000 2.281 61 A HA 0.479 4.799 4.320 0.000 0.000 0.329 61 A C 0.975 178.501 177.584 -0.096 0.000 1.122 61 A CA -0.041 52.049 52.037 0.087 0.000 0.850 61 A CB 0.318 19.300 19.000 -0.028 0.000 1.207 61 A HN 0.880 nan 8.150 nan 0.000 0.495 62 S N 0.687 116.435 115.700 0.079 0.000 2.393 62 S HA -0.284 4.186 4.470 0.000 0.000 0.234 62 S C 1.710 176.393 174.600 0.137 0.000 1.064 62 S CA 2.173 60.457 58.200 0.139 0.000 1.088 62 S CB -0.960 62.375 63.200 0.225 0.000 0.939 62 S HN 0.983 nan 8.310 nan 0.000 0.448 63 W N 2.238 123.610 121.300 0.121 0.000 2.441 63 W HA 0.338 4.998 4.660 0.000 0.000 0.302 63 W C 2.505 179.089 176.519 0.109 0.000 1.191 63 W CA 0.476 57.883 57.345 0.103 0.000 1.327 63 W CB -1.444 28.072 29.460 0.094 0.000 1.128 63 W HN 0.411 nan 8.180 nan 0.000 0.522 64 A N 2.414 124.889 122.820 -0.575 0.000 1.940 64 A HA -0.179 4.141 4.320 0.000 0.000 0.219 64 A C 1.432 178.925 177.584 -0.151 0.000 1.176 64 A CA 1.657 53.376 52.037 -0.529 0.000 0.631 64 A CB -1.167 17.109 19.000 -1.207 0.000 0.814 64 A HN 0.435 nan 8.150 nan 0.000 0.446 65 K N -0.451 119.845 120.400 -0.173 0.000 2.473 65 K HA 0.302 4.622 4.320 0.000 0.000 0.277 65 K C 0.890 177.406 176.600 -0.140 0.000 1.052 65 K CA 0.462 56.630 56.287 -0.197 0.000 1.114 65 K CB -0.139 32.318 32.500 -0.072 0.000 0.869 65 K HN 0.853 nan 8.250 nan 0.000 0.481 66 G N 4.064 112.722 108.800 -0.236 0.000 3.642 66 G HA2 -0.371 3.589 3.960 0.000 0.000 0.205 66 G HA3 -0.371 3.589 3.960 0.000 0.000 0.205 66 G C 0.838 175.654 174.900 -0.141 0.000 1.526 66 G CA -0.052 44.958 45.100 -0.151 0.000 1.097 66 G HN 0.706 nan 8.290 nan 0.000 0.596 67 R N 0.662 121.129 120.500 -0.055 0.000 2.357 67 R HA 0.390 4.730 4.340 0.000 0.000 0.202 67 R C 0.138 176.238 176.300 -0.333 0.000 1.047 67 R CA 0.711 56.745 56.100 -0.110 0.000 1.034 67 R CB -0.249 30.052 30.300 0.002 0.000 0.875 67 R HN 0.354 nan 8.270 nan 0.000 0.473 68 F N 0.025 119.832 119.950 -0.239 0.000 2.576 68 F HA 0.389 4.916 4.527 0.000 0.000 0.313 68 F C -0.249 175.377 175.800 -0.289 0.000 1.078 68 F CA -0.833 57.034 58.000 -0.222 0.000 0.921 68 F CB 2.776 41.690 39.000 -0.144 0.000 1.232 68 F HN -0.270 nan 8.300 nan 0.000 0.459 69 T N 3.766 118.363 114.554 0.072 0.000 3.066 69 T HA 0.494 4.844 4.350 0.000 0.000 0.318 69 T C -0.617 174.179 174.700 0.160 0.000 0.979 69 T CA -0.394 61.770 62.100 0.107 0.000 1.025 69 T CB 0.622 69.471 68.868 -0.031 0.000 1.002 69 T HN 0.270 nan 8.240 nan 0.000 0.453 70 I N 2.649 123.391 120.570 0.287 0.000 2.365 70 I HA 0.458 4.628 4.170 0.000 0.000 0.291 70 I C 0.221 176.395 176.117 0.095 0.000 1.004 70 I CA -0.304 61.078 61.300 0.137 0.000 1.311 70 I CB 1.236 39.291 38.000 0.092 0.000 1.401 70 I HN 0.498 nan 8.210 nan 0.000 0.491 71 S N 3.974 119.715 115.700 0.070 0.000 2.707 71 S HA 0.273 4.743 4.470 0.000 0.000 0.303 71 S C -0.817 173.802 174.600 0.032 0.000 1.132 71 S CA -0.830 57.392 58.200 0.037 0.000 1.046 71 S CB 1.376 64.585 63.200 0.015 0.000 1.004 71 S HN 0.623 nan 8.310 nan 0.000 0.483 72 D N 2.131 122.532 120.400 0.001 0.000 2.264 72 D HA 0.615 5.255 4.640 0.000 0.000 0.249 72 D C 0.292 176.573 176.300 -0.033 0.000 1.070 72 D CA 0.236 54.216 54.000 -0.032 0.000 0.912 72 D CB 0.965 41.716 40.800 -0.082 0.000 1.193 72 D HN 0.558 nan 8.370 nan 0.000 0.427 73 T N -0.808 113.723 114.554 -0.038 0.000 2.754 73 T HA 0.359 4.709 4.350 0.000 0.000 0.296 73 T C 1.169 175.847 174.700 -0.038 0.000 1.205 73 T CA 0.078 62.160 62.100 -0.029 0.000 1.009 73 T CB 0.791 69.653 68.868 -0.010 0.000 1.368 73 T HN 0.288 nan 8.240 nan 0.000 0.509 74 S N 0.932 116.618 115.700 -0.024 0.000 2.365 74 S HA 0.013 4.484 4.470 0.000 0.000 0.221 74 S C 1.041 175.635 174.600 -0.009 0.000 1.037 74 S CA 1.549 59.738 58.200 -0.018 0.000 1.060 74 S CB -1.333 61.862 63.200 -0.008 0.000 0.974 74 S HN 1.722 nan 8.310 nan 0.000 0.427 75 T N -0.730 113.827 114.554 0.004 0.000 3.176 75 T HA 0.663 5.013 4.350 0.000 0.000 0.337 75 T C -0.548 174.167 174.700 0.025 0.000 0.957 75 T CA -0.345 61.766 62.100 0.019 0.000 1.092 75 T CB 1.428 70.315 68.868 0.032 0.000 1.018 75 T HN 0.548 nan 8.240 nan 0.000 0.473 76 T N -0.776 113.797 114.554 0.032 0.000 2.627 76 T HA 0.607 4.957 4.350 0.000 0.000 0.294 76 T C -0.152 174.574 174.700 0.044 0.000 1.230 76 T CA -0.824 61.291 62.100 0.025 0.000 1.084 76 T CB 0.176 69.061 68.868 0.029 0.000 1.693 76 T HN 0.565 nan 8.240 nan 0.000 0.465 77 V N 2.593 122.537 119.914 0.050 0.000 2.617 77 V HA 0.431 4.551 4.120 0.000 0.000 0.304 77 V C 1.042 177.296 176.094 0.267 0.000 1.040 77 V CA 0.277 62.651 62.300 0.123 0.000 1.149 77 V CB -0.232 31.643 31.823 0.087 0.000 0.914 77 V HN 1.189 nan 8.190 nan 0.000 0.487 78 T N 3.332 118.026 114.554 0.233 0.000 2.926 78 T HA 0.774 5.125 4.350 0.000 0.000 0.289 78 T C -1.053 173.642 174.700 -0.008 0.000 1.054 78 T CA -0.898 61.285 62.100 0.140 0.000 1.015 78 T CB 1.808 70.692 68.868 0.027 0.000 1.167 78 T HN 0.628 nan 8.240 nan 0.000 0.526 79 L N 1.179 122.191 121.223 -0.353 0.000 2.491 79 L HA 0.598 4.938 4.340 0.000 0.000 0.267 79 L C -0.685 175.958 176.870 -0.379 0.000 0.971 79 L CA -0.485 54.015 54.840 -0.567 0.000 0.857 79 L CB 1.674 42.866 42.059 -1.445 0.000 1.226 79 L HN 0.860 nan 8.230 nan 0.000 0.408 80 K N 4.529 124.787 120.400 -0.237 0.000 2.183 80 K HA 0.558 4.878 4.320 0.000 0.000 0.274 80 K C -1.168 175.202 176.600 -0.383 0.000 1.009 80 K CA -0.676 55.459 56.287 -0.254 0.000 0.888 80 K CB 0.944 33.339 32.500 -0.174 0.000 1.078 80 K HN 0.629 nan 8.250 nan 0.000 0.459 81 L N 4.999 125.947 121.223 -0.459 0.000 2.407 81 L HA 0.103 4.443 4.340 0.000 0.000 0.261 81 L C 1.623 178.227 176.870 -0.444 0.000 1.108 81 L CA -0.192 54.243 54.840 -0.674 0.000 0.995 81 L CB 0.747 42.471 42.059 -0.557 0.000 1.349 81 L HN 0.868 nan 8.230 nan 0.000 0.423 82 T N -2.009 112.297 114.554 -0.413 0.000 2.597 82 T HA -0.193 4.157 4.350 0.000 0.000 0.267 82 T C 1.060 175.642 174.700 -0.197 0.000 1.053 82 T CA 1.606 63.554 62.100 -0.253 0.000 1.165 82 T CB -0.104 68.637 68.868 -0.212 0.000 0.863 82 T HN 0.393 nan 8.240 nan 0.000 0.427 83 S N 3.127 118.709 115.700 -0.198 0.000 2.395 83 S HA 0.512 4.982 4.470 0.000 0.000 0.207 83 S C -2.864 171.671 174.600 -0.107 0.000 1.454 83 S CA -1.637 56.491 58.200 -0.120 0.000 1.211 83 S CB 0.891 64.047 63.200 -0.073 0.000 1.093 83 S HN 0.407 nan 8.310 nan 0.000 0.472 84 P HA 0.346 nan 4.420 nan 0.000 0.274 84 P C -0.425 176.878 177.300 0.006 0.000 1.231 84 P CA -0.087 62.981 63.100 -0.055 0.000 0.790 84 P CB 1.020 32.679 31.700 -0.068 0.000 0.951 85 T N -3.593 110.994 114.554 0.054 0.000 2.901 85 T HA 0.343 4.693 4.350 0.000 0.000 0.293 85 T C 1.347 176.100 174.700 0.089 0.000 1.084 85 T CA -0.242 61.898 62.100 0.066 0.000 1.008 85 T CB 0.578 69.490 68.868 0.073 0.000 1.170 85 T HN 0.418 nan 8.240 nan 0.000 0.509 86 T N -0.563 114.040 114.554 0.082 0.000 2.760 86 T HA -0.210 4.140 4.350 0.000 0.000 0.269 86 T C 1.293 176.056 174.700 0.105 0.000 1.047 86 T CA 1.856 64.012 62.100 0.094 0.000 1.139 86 T CB -0.841 68.075 68.868 0.080 0.000 0.855 86 T HN 0.759 nan 8.240 nan 0.000 0.471 87 E N 1.401 121.660 120.200 0.097 0.000 2.463 87 E HA -0.042 4.308 4.350 0.000 0.000 0.201 87 E C 1.591 178.269 176.600 0.130 0.000 1.045 87 E CA 0.839 57.294 56.400 0.091 0.000 0.872 87 E CB -0.186 29.557 29.700 0.072 0.000 0.797 87 E HN 0.635 nan 8.360 nan 0.000 0.538 88 D N 0.127 120.639 120.400 0.187 0.000 2.350 88 D HA -0.013 4.627 4.640 0.000 0.000 0.213 88 D C -0.078 176.415 176.300 0.321 0.000 1.031 88 D CA 0.338 54.519 54.000 0.302 0.000 0.861 88 D CB 0.205 41.199 40.800 0.324 0.000 0.926 88 D HN 0.063 nan 8.370 nan 0.000 0.520 89 T N 1.772 116.455 114.554 0.215 0.000 2.793 89 T HA 0.392 4.742 4.350 0.000 0.000 0.289 89 T C 0.283 175.097 174.700 0.190 0.000 0.956 89 T CA -0.014 62.207 62.100 0.202 0.000 1.177 89 T CB 0.895 69.858 68.868 0.158 0.000 0.897 89 T HN 0.158 nan 8.240 nan 0.000 0.533 90 A N 2.773 125.734 122.820 0.234 0.000 2.490 90 A HA 0.698 5.018 4.320 0.000 0.000 0.292 90 A C -0.112 177.580 177.584 0.181 0.000 1.047 90 A CA -0.879 51.231 52.037 0.121 0.000 0.632 90 A CB 0.789 19.733 19.000 -0.094 0.000 1.323 90 A HN 0.758 nan 8.150 nan 0.000 0.448 91 T N -0.019 114.600 114.554 0.108 0.000 2.756 91 T HA 0.658 5.008 4.350 0.000 0.000 0.290 91 T C -0.962 173.817 174.700 0.132 0.000 0.985 91 T CA -0.111 62.068 62.100 0.131 0.000 0.955 91 T CB -0.292 68.594 68.868 0.030 0.000 0.930 91 T HN 0.434 nan 8.240 nan 0.000 0.451 92 Y N 3.496 123.878 120.300 0.136 0.000 2.310 92 Y HA 0.588 5.138 4.550 0.000 0.000 0.326 92 Y C -0.013 176.046 175.900 0.265 0.000 1.151 92 Y CA -0.976 57.328 58.100 0.341 0.000 1.195 92 Y CB 1.043 39.712 38.460 0.349 0.000 1.210 92 Y HN 0.590 nan 8.280 nan 0.000 0.483 93 F N 1.502 121.784 119.950 0.552 0.000 2.563 93 F HA 0.562 5.089 4.527 0.000 0.000 0.316 93 F C -0.454 175.320 175.800 -0.044 0.000 1.076 93 F CA -1.104 57.100 58.000 0.340 0.000 0.921 93 F CB 1.478 40.753 39.000 0.459 0.000 1.209 93 F HN 0.509 nan 8.300 nan 0.000 0.462 94 c N 1.351 119.862 118.600 -0.149 0.000 2.382 94 c HA 0.984 5.554 4.570 0.000 0.000 0.327 94 c C -0.433 173.426 174.090 -0.385 0.000 1.250 94 c CA -0.737 55.175 56.329 -0.696 0.000 1.707 94 c CB 0.208 42.072 42.510 -1.076 0.000 2.272 94 c HN 1.035 nan 8.230 nan 0.000 0.506 95 A N 2.598 125.038 122.820 -0.634 0.000 2.381 95 A HA 0.879 5.199 4.320 0.000 0.000 0.299 95 A C -0.141 177.020 177.584 -0.705 0.000 1.049 95 A CA 0.054 51.622 52.037 -0.781 0.000 0.715 95 A CB 0.896 19.007 19.000 -1.481 0.000 1.222 95 A HN 2.120 nan 8.150 nan 0.000 0.428 96 A N 1.469 124.012 122.820 -0.461 0.000 2.302 96 A HA 0.648 4.968 4.320 0.000 0.000 0.285 96 A C -0.475 176.916 177.584 -0.320 0.000 1.105 96 A CA -0.221 51.577 52.037 -0.397 0.000 0.816 96 A CB 0.561 19.205 19.000 -0.593 0.000 1.067 96 A HN 0.750 nan 8.150 nan 0.000 0.489 97 D N 1.213 121.467 120.400 -0.243 0.000 2.438 97 D HA 0.238 4.878 4.640 0.000 0.000 0.257 97 D C 1.069 177.230 176.300 -0.231 0.000 1.148 97 D CA 0.237 54.144 54.000 -0.155 0.000 0.902 97 D CB 0.579 41.402 40.800 0.038 0.000 1.062 97 D HN 0.459 nan 8.370 nan 0.000 0.518 98 T N -0.453 113.923 114.554 -0.298 0.000 3.215 98 T HA -0.043 4.307 4.350 0.000 0.000 0.254 98 T C 1.131 175.745 174.700 -0.143 0.000 1.149 98 T CA 1.145 63.100 62.100 -0.241 0.000 1.042 98 T CB -0.163 68.622 68.868 -0.138 0.000 0.966 98 T HN 0.322 nan 8.240 nan 0.000 0.534 99 T N -2.768 111.672 114.554 -0.191 0.000 2.966 99 T HA 0.200 4.550 4.350 0.000 0.000 0.254 99 T C 0.160 174.840 174.700 -0.033 0.000 0.961 99 T CA 0.195 62.211 62.100 -0.141 0.000 0.915 99 T CB 0.208 68.888 68.868 -0.313 0.000 1.186 99 T HN 0.263 nan 8.240 nan 0.000 0.505 100 D N 1.986 122.395 120.400 0.016 0.000 2.907 100 D HA -0.107 4.533 4.640 0.000 0.000 0.226 100 D C -0.492 175.885 176.300 0.128 0.000 1.141 100 D CA 0.420 54.552 54.000 0.220 0.000 0.779 100 D CB -1.801 39.193 40.800 0.323 0.000 1.095 100 D HN 0.467 nan 8.370 nan 0.000 0.430 101 N N -0.064 118.635 118.700 -0.001 0.000 2.401 101 N HA 0.343 5.083 4.740 0.000 0.000 0.264 101 N C 1.209 176.783 175.510 0.107 0.000 1.238 101 N CA 0.504 53.604 53.050 0.083 0.000 0.889 101 N CB 0.992 39.613 38.487 0.223 0.000 1.196 101 N HN 0.391 nan 8.380 nan 0.000 0.511 102 G N 1.666 110.451 108.800 -0.025 0.000 2.249 102 G HA2 -0.297 3.663 3.960 0.000 0.000 0.273 102 G HA3 -0.297 3.663 3.960 0.000 0.000 0.273 102 G C -0.399 174.516 174.900 0.024 0.000 1.036 102 G CA 0.889 45.939 45.100 -0.084 0.000 0.824 102 G HN 0.583 nan 8.290 nan 0.000 0.504 103 Y N -2.256 118.033 120.300 -0.018 0.000 2.421 103 Y HA 0.713 5.263 4.550 0.000 0.000 0.339 103 Y C -0.522 175.478 175.900 0.166 0.000 0.996 103 Y CA -3.224 54.834 58.100 -0.070 0.000 1.046 103 Y CB 0.976 39.376 38.460 -0.099 0.000 1.226 103 Y HN 0.004 nan 8.280 nan 0.000 0.445 104 F N 3.524 123.483 119.950 0.015 0.000 2.566 104 F HA 0.216 4.743 4.527 0.000 0.000 0.349 104 F C 1.509 177.278 175.800 -0.051 0.000 1.245 104 F CA -0.700 57.170 58.000 -0.216 0.000 1.169 104 F CB -0.573 38.054 39.000 -0.621 0.000 1.470 104 F HN 0.808 nan 8.300 nan 0.000 0.634 105 T N -0.830 113.808 114.554 0.139 0.000 2.737 105 T HA -0.014 4.336 4.350 0.000 0.000 0.265 105 T C 0.713 175.513 174.700 0.167 0.000 1.038 105 T CA 1.007 63.210 62.100 0.170 0.000 1.144 105 T CB -0.110 68.797 68.868 0.064 0.000 0.866 105 T HN 0.154 nan 8.240 nan 0.000 0.434 106 I N 0.684 121.296 120.570 0.069 0.000 2.465 106 I HA 0.505 4.675 4.170 0.000 0.000 0.291 106 I C -1.096 175.047 176.117 0.045 0.000 1.014 106 I CA -0.940 60.438 61.300 0.129 0.000 1.093 106 I CB 1.866 39.957 38.000 0.153 0.000 1.267 106 I HN 0.276 nan 8.210 nan 0.000 0.431 107 W N 3.690 125.057 121.300 0.112 0.000 2.647 107 W HA 0.746 5.406 4.660 0.000 0.000 0.353 107 W C 0.510 177.111 176.519 0.137 0.000 1.080 107 W CA -0.598 56.823 57.345 0.126 0.000 1.208 107 W CB 1.695 31.239 29.460 0.141 0.000 1.396 107 W HN 0.529 nan 8.180 nan 0.000 0.573 108 G N 1.475 110.548 108.800 0.456 0.000 2.437 108 G HA2 0.401 4.361 3.960 0.000 0.000 0.319 108 G HA3 0.401 4.361 3.960 0.000 0.000 0.319 108 G C -1.766 173.356 174.900 0.371 0.000 1.158 108 G CA -1.214 44.070 45.100 0.307 0.000 0.899 108 G HN 0.297 nan 8.290 nan 0.000 0.502 109 P HA 0.106 nan 4.420 nan 0.000 0.226 109 P C 0.919 178.187 177.300 -0.053 0.000 1.153 109 P CA 1.290 64.478 63.100 0.147 0.000 0.777 109 P CB 0.264 32.013 31.700 0.083 0.000 0.794 110 G N -1.621 107.029 108.800 -0.251 0.000 2.555 110 G HA2 0.060 4.020 3.960 0.000 0.000 0.686 110 G HA3 0.060 4.020 3.960 0.000 0.000 0.686 110 G C -1.321 173.442 174.900 -0.227 0.000 1.275 110 G CA -0.409 44.294 45.100 -0.663 0.000 0.871 110 G HN 0.291 nan 8.290 nan 0.000 0.603 111 T N -0.357 114.111 114.554 -0.143 0.000 3.295 111 T HA 0.506 4.856 4.350 0.000 0.000 0.331 111 T C -0.990 173.745 174.700 0.057 0.000 1.142 111 T CA -0.230 61.868 62.100 -0.003 0.000 1.078 111 T CB 1.100 69.997 68.868 0.048 0.000 1.150 111 T HN 1.704 nan 8.240 nan 0.000 0.465 112 L N 6.979 128.226 121.223 0.039 0.000 2.278 112 L HA 0.686 5.026 4.340 0.000 0.000 0.287 112 L C -0.643 176.272 176.870 0.075 0.000 1.072 112 L CA -0.004 54.880 54.840 0.073 0.000 0.819 112 L CB 0.581 42.656 42.059 0.028 0.000 1.176 112 L HN 0.446 nan 8.230 nan 0.000 0.435 113 V N 4.479 124.486 119.914 0.155 0.000 2.509 113 V HA 0.488 4.608 4.120 0.000 0.000 0.284 113 V C 0.219 176.374 176.094 0.103 0.000 1.047 113 V CA -0.320 62.040 62.300 0.100 0.000 0.952 113 V CB 1.504 33.386 31.823 0.098 0.000 0.988 113 V HN 0.875 nan 8.190 nan 0.000 0.469 114 T N 4.080 118.660 114.554 0.043 0.000 2.864 114 T HA 0.450 4.800 4.350 0.000 0.000 0.299 114 T C -0.511 174.232 174.700 0.072 0.000 1.011 114 T CA -0.399 61.727 62.100 0.043 0.000 0.975 114 T CB 1.364 70.192 68.868 -0.065 0.000 0.962 114 T HN 0.302 nan 8.240 nan 0.000 0.448 115 V N 3.129 123.111 119.914 0.113 0.000 2.311 115 V HA 0.737 4.857 4.120 0.000 0.000 0.275 115 V C 0.126 176.309 176.094 0.148 0.000 1.022 115 V CA -0.357 62.009 62.300 0.110 0.000 0.830 115 V CB 0.952 32.831 31.823 0.093 0.000 1.012 115 V HN 0.915 nan 8.190 nan 0.000 0.452 116 S N 2.499 118.303 115.700 0.172 0.000 2.537 116 S HA 0.375 4.845 4.470 0.000 0.000 0.270 116 S C 0.860 175.547 174.600 0.146 0.000 1.142 116 S CA 0.054 58.374 58.200 0.201 0.000 0.870 116 S CB 2.191 65.627 63.200 0.393 0.000 1.112 116 S HN 0.798 nan 8.310 nan 0.000 0.466 117 S N 1.892 117.641 115.700 0.083 0.000 2.561 117 S HA 0.299 4.769 4.470 0.000 0.000 0.225 117 S C 0.887 175.500 174.600 0.022 0.000 0.977 117 S CA 0.260 58.487 58.200 0.044 0.000 0.926 117 S CB -0.318 62.894 63.200 0.020 0.000 0.769 117 S HN 0.990 nan 8.310 nan 0.000 0.533 118 A N 1.746 124.564 122.820 -0.003 0.000 2.351 118 A HA 0.638 4.958 4.320 0.000 0.000 0.257 118 A C 0.394 178.009 177.584 0.052 0.000 1.087 118 A CA -0.505 51.456 52.037 -0.126 0.000 0.798 118 A CB 0.374 19.039 19.000 -0.559 0.000 1.033 118 A HN 0.313 nan 8.150 nan 0.000 0.488 119 S N -0.050 115.668 115.700 0.030 0.000 2.617 119 S HA 0.493 4.963 4.470 0.000 0.000 0.283 119 S C 0.500 175.273 174.600 0.289 0.000 1.189 119 S CA -0.172 58.116 58.200 0.147 0.000 1.036 119 S CB 1.342 64.589 63.200 0.077 0.000 1.014 119 S HN 0.991 nan 8.310 nan 0.000 0.522 120 T N 1.195 115.941 114.554 0.319 0.000 2.916 120 T HA 0.286 4.636 4.350 0.000 0.000 0.303 120 T C -0.468 174.398 174.700 0.277 0.000 1.025 120 T CA -0.112 62.206 62.100 0.363 0.000 1.142 120 T CB -0.040 68.937 68.868 0.181 0.000 0.947 120 T HN 0.581 nan 8.240 nan 0.000 0.544 121 K N 3.317 123.932 120.400 0.358 0.000 2.427 121 K HA 0.670 4.990 4.320 0.000 0.000 0.252 121 K C 0.098 176.914 176.600 0.359 0.000 0.931 121 K CA -0.521 55.933 56.287 0.279 0.000 0.793 121 K CB 1.566 34.207 32.500 0.234 0.000 1.211 121 K HN 0.778 nan 8.250 nan 0.000 0.426 122 G N 3.506 112.462 108.800 0.260 0.000 2.539 122 G HA2 0.397 4.357 3.960 0.000 0.000 0.258 122 G HA3 0.397 4.357 3.960 0.000 0.000 0.258 122 G C -2.348 172.709 174.900 0.262 0.000 1.202 122 G CA -1.307 43.971 45.100 0.296 0.000 0.851 122 G HN 0.585 nan 8.290 nan 0.000 0.556 123 P HA 0.300 nan 4.420 nan 0.000 0.276 123 P C -0.669 176.624 177.300 -0.010 0.000 1.252 123 P CA -0.502 62.652 63.100 0.090 0.000 0.802 123 P CB 1.409 33.053 31.700 -0.094 0.000 1.035 124 S N -0.080 115.567 115.700 -0.088 0.000 2.498 124 S HA 0.400 4.870 4.470 0.000 0.000 0.317 124 S C -0.360 173.835 174.600 -0.674 0.000 1.090 124 S CA -0.615 57.383 58.200 -0.337 0.000 1.089 124 S CB 0.829 63.903 63.200 -0.211 0.000 0.997 124 S HN 0.166 nan 8.310 nan 0.000 0.470 125 V N 4.778 124.283 119.914 -0.681 0.000 2.313 125 V HA 0.487 4.607 4.120 0.000 0.000 0.278 125 V C -1.076 174.674 176.094 -0.573 0.000 1.017 125 V CA -0.543 61.432 62.300 -0.541 0.000 0.823 125 V CB -0.179 31.491 31.823 -0.255 0.000 1.010 125 V HN 0.726 nan 8.190 nan 0.000 0.443 126 F N 6.589 126.562 119.950 0.038 0.000 2.450 126 F HA 0.703 5.230 4.527 0.000 0.000 0.332 126 F C -1.930 173.903 175.800 0.055 0.000 1.093 126 F CA -3.078 54.947 58.000 0.042 0.000 1.003 126 F CB 1.250 40.275 39.000 0.042 0.000 1.151 126 F HN 0.276 nan 8.300 nan 0.000 0.474 127 P HA 0.376 nan 4.420 nan 0.000 0.279 127 P C -1.093 176.312 177.300 0.176 0.000 1.276 127 P CA -0.468 62.741 63.100 0.182 0.000 0.801 127 P CB 1.381 33.172 31.700 0.152 0.000 1.127 128 L N 0.406 121.730 121.223 0.168 0.000 2.318 128 L HA 0.461 4.801 4.340 0.000 0.000 0.277 128 L C 0.505 177.432 176.870 0.094 0.000 1.008 128 L CA -1.126 53.786 54.840 0.120 0.000 0.846 128 L CB 1.191 43.315 42.059 0.108 0.000 1.220 128 L HN 0.358 nan 8.230 nan 0.000 0.423 129 A N 5.929 128.792 122.820 0.072 0.000 2.507 129 A HA 0.241 4.561 4.320 0.000 0.000 0.281 129 A C -1.568 176.039 177.584 0.039 0.000 1.154 129 A CA -0.600 51.470 52.037 0.056 0.000 0.828 129 A CB -0.645 18.381 19.000 0.043 0.000 1.069 129 A HN 0.535 nan 8.150 nan 0.000 0.522 130 P HA 0.055 nan 4.420 nan 0.000 0.199 130 P C 1.091 178.405 177.300 0.023 0.000 1.059 130 P CA 0.877 63.992 63.100 0.025 0.000 0.723 130 P CB -0.058 31.660 31.700 0.030 0.000 0.680 131 S N -0.919 114.798 115.700 0.030 0.000 4.140 131 S HA -0.308 4.162 4.470 0.000 0.000 0.618 131 S C 1.520 176.130 174.600 0.016 0.000 1.896 131 S CA 1.956 60.172 58.200 0.026 0.000 4.240 131 S CB -2.129 61.086 63.200 0.026 0.000 0.208 131 S HN 0.626 nan 8.310 nan 0.000 0.487 132 A N 0.282 123.109 122.820 0.012 0.000 2.197 132 A HA 0.397 4.717 4.320 0.000 0.000 0.210 132 A C 1.591 179.177 177.584 0.003 0.000 1.180 132 A CA 0.983 53.024 52.037 0.007 0.000 0.846 132 A CB -0.141 18.863 19.000 0.007 0.000 0.884 132 A HN 0.598 nan 8.150 nan 0.000 0.487 133 K N 0.189 120.591 120.400 0.003 0.000 2.458 133 K HA 0.183 4.503 4.320 0.000 0.000 0.194 133 K C 0.105 176.701 176.600 -0.006 0.000 1.024 133 K CA 0.437 56.723 56.287 -0.001 0.000 1.108 133 K CB 0.223 32.724 32.500 0.000 0.000 0.846 133 K HN 0.281 nan 8.250 nan 0.000 0.518 134 S N 0.432 116.128 115.700 -0.007 0.000 3.031 134 S HA 0.014 4.484 4.470 0.000 0.000 0.253 134 S C -0.316 174.274 174.600 -0.017 0.000 0.996 134 S CA -0.541 57.650 58.200 -0.015 0.000 1.098 134 S CB 0.962 64.151 63.200 -0.018 0.000 1.042 134 S HN 0.262 nan 8.310 nan 0.000 0.593 135 T N -0.087 114.460 114.554 -0.011 0.000 2.728 135 T HA 0.398 4.748 4.350 0.000 0.000 0.296 135 T C 0.596 175.289 174.700 -0.012 0.000 0.940 135 T CA -0.405 61.689 62.100 -0.010 0.000 1.013 135 T CB 1.559 70.425 68.868 -0.003 0.000 0.912 135 T HN -0.024 nan 8.240 nan 0.000 0.484 136 S N 2.137 117.827 115.700 -0.016 0.000 2.572 136 S HA 0.450 4.920 4.470 0.000 0.000 0.228 136 S C 1.824 176.417 174.600 -0.012 0.000 0.963 136 S CA 0.408 58.599 58.200 -0.016 0.000 0.939 136 S CB -1.028 62.158 63.200 -0.023 0.000 0.804 136 S HN 1.360 nan 8.310 nan 0.000 0.480 137 G N 0.641 109.436 108.800 -0.009 0.000 2.812 137 G HA2 -0.243 3.717 3.960 0.000 0.000 0.219 137 G HA3 -0.243 3.717 3.960 0.000 0.000 0.219 137 G C 0.879 175.776 174.900 -0.004 0.000 1.275 137 G CA 0.019 45.116 45.100 -0.005 0.000 0.769 137 G HN 1.013 nan 8.290 nan 0.000 0.527 138 G N 0.115 108.910 108.800 -0.008 0.000 3.274 138 G HA2 0.557 4.517 3.960 0.000 0.000 0.250 138 G HA3 0.557 4.517 3.960 0.000 0.000 0.250 138 G C 0.339 175.230 174.900 -0.014 0.000 1.024 138 G CA 1.602 46.698 45.100 -0.008 0.000 0.840 138 G HN 1.705 nan 8.290 nan 0.000 0.522 139 T N -2.246 112.294 114.554 -0.022 0.000 2.956 139 T HA 0.758 5.108 4.350 0.000 0.000 0.312 139 T C -0.983 173.691 174.700 -0.043 0.000 1.151 139 T CA -0.377 61.700 62.100 -0.038 0.000 1.024 139 T CB 2.381 71.220 68.868 -0.047 0.000 1.140 139 T HN 0.830 nan 8.240 nan 0.000 0.473 140 A N 1.187 123.971 122.820 -0.060 0.000 2.520 140 A HA 0.946 5.266 4.320 0.000 0.000 0.298 140 A C -0.649 176.872 177.584 -0.106 0.000 1.051 140 A CA -0.755 51.245 52.037 -0.063 0.000 0.690 140 A CB 1.440 20.419 19.000 -0.034 0.000 1.281 140 A HN 1.686 nan 8.150 nan 0.000 0.402 141 A N 1.576 124.335 122.820 -0.102 0.000 2.318 141 A HA 0.790 5.110 4.320 0.000 0.000 0.324 141 A C -0.546 176.972 177.584 -0.110 0.000 1.170 141 A CA -0.459 51.494 52.037 -0.141 0.000 0.810 141 A CB 0.379 19.300 19.000 -0.131 0.000 1.198 141 A HN 1.935 nan 8.150 nan 0.000 0.484 142 L N 0.619 121.748 121.223 -0.156 0.000 2.401 142 L HA 1.042 5.382 4.340 0.000 0.000 0.266 142 L C 0.090 176.903 176.870 -0.095 0.000 0.991 142 L CA -0.469 54.326 54.840 -0.075 0.000 0.818 142 L CB 1.973 44.015 42.059 -0.028 0.000 1.321 142 L HN 0.747 nan 8.230 nan 0.000 0.413 143 G N -0.230 108.629 108.800 0.098 0.000 3.176 143 G HA2 0.617 4.577 3.960 0.000 0.000 0.272 143 G HA3 0.617 4.577 3.960 0.000 0.000 0.272 143 G C -1.711 173.469 174.900 0.466 0.000 1.349 143 G CA -0.719 44.532 45.100 0.251 0.000 0.953 143 G HN 0.729 nan 8.290 nan 0.000 0.559 144 c N 0.283 119.138 118.600 0.425 0.000 2.919 144 c HA 0.468 5.038 4.570 0.000 0.000 0.337 144 c C -0.375 173.830 174.090 0.191 0.000 1.039 144 c CA -0.790 55.699 56.329 0.267 0.000 1.373 144 c CB -0.517 42.081 42.510 0.147 0.000 1.843 144 c HN 0.747 nan 8.230 nan 0.000 0.493 145 L N 5.292 126.624 121.223 0.181 0.000 2.416 145 L HA 0.488 4.829 4.340 0.000 0.000 0.272 145 L C 0.068 177.008 176.870 0.118 0.000 1.161 145 L CA 0.750 55.702 54.840 0.187 0.000 0.845 145 L CB 1.076 43.296 42.059 0.268 0.000 1.119 145 L HN 0.454 nan 8.230 nan 0.000 0.464 146 V N 5.716 125.700 119.914 0.118 0.000 2.737 146 V HA 0.252 4.372 4.120 0.000 0.000 0.320 146 V C 0.644 176.847 176.094 0.182 0.000 1.174 146 V CA -0.622 61.710 62.300 0.054 0.000 1.355 146 V CB -0.328 31.498 31.823 0.005 0.000 1.558 146 V HN 0.735 nan 8.190 nan 0.000 0.618 147 K N 1.442 121.965 120.400 0.205 0.000 2.380 147 K HA 0.063 4.383 4.320 0.000 0.000 0.267 147 K C -0.064 176.690 176.600 0.258 0.000 0.990 147 K CA 0.166 56.621 56.287 0.281 0.000 0.946 147 K CB 0.264 33.020 32.500 0.428 0.000 0.937 147 K HN 0.524 nan 8.250 nan 0.000 0.491 148 D N 1.449 121.981 120.400 0.220 0.000 3.845 148 D HA -0.249 4.391 4.640 0.000 0.000 0.227 148 D C -0.935 175.515 176.300 0.249 0.000 1.092 148 D CA 1.339 55.446 54.000 0.178 0.000 1.148 148 D CB -1.004 39.895 40.800 0.165 0.000 0.803 148 D HN 0.515 nan 8.370 nan 0.000 0.395 149 Y N -0.282 120.103 120.300 0.142 0.000 2.638 149 Y HA 0.780 5.330 4.550 0.000 0.000 0.335 149 Y C -1.802 174.267 175.900 0.281 0.000 1.155 149 Y CA -1.603 56.572 58.100 0.125 0.000 1.046 149 Y CB 1.582 39.978 38.460 -0.107 0.000 1.303 149 Y HN 0.080 nan 8.280 nan 0.000 0.460 150 F N 3.103 123.204 119.950 0.251 0.000 2.690 150 F HA 0.668 5.195 4.527 0.000 0.000 0.311 150 F C -3.007 173.006 175.800 0.356 0.000 1.111 150 F CA -1.845 56.266 58.000 0.186 0.000 1.003 150 F CB 2.262 41.351 39.000 0.149 0.000 1.283 150 F HN 0.460 nan 8.300 nan 0.000 0.442 151 P HA 0.235 nan 4.420 nan 0.000 0.332 151 P C -0.891 176.173 177.300 -0.395 0.000 1.298 151 P CA -0.115 62.418 63.100 -0.945 0.000 0.755 151 P CB 0.920 32.016 31.700 -1.007 0.000 1.465 152 E N -0.007 119.872 120.200 -0.535 0.000 2.373 152 E HA 0.261 4.611 4.350 0.000 0.000 0.263 152 E C -1.831 174.706 176.600 -0.104 0.000 1.073 152 E CA -1.158 55.047 56.400 -0.325 0.000 0.894 152 E CB 0.178 29.643 29.700 -0.392 0.000 1.008 152 E HN 0.352 nan 8.360 nan 0.000 0.420 153 P HA 0.444 nan 4.420 nan 0.000 0.346 153 P C -0.973 176.262 177.300 -0.108 0.000 1.263 153 P CA -0.591 62.489 63.100 -0.034 0.000 0.777 153 P CB 1.074 32.763 31.700 -0.018 0.000 1.541 154 V N -0.828 118.989 119.914 -0.163 0.000 2.882 154 V HA 0.346 4.466 4.120 0.000 0.000 0.295 154 V C -0.786 175.232 176.094 -0.126 0.000 1.273 154 V CA -0.451 61.685 62.300 -0.273 0.000 0.949 154 V CB 1.943 33.383 31.823 -0.638 0.000 1.071 154 V HN 0.797 nan 8.190 nan 0.000 0.432 155 T N 1.355 115.853 114.554 -0.093 0.000 3.250 155 T HA 0.587 4.937 4.350 0.000 0.000 0.391 155 T C -0.439 174.228 174.700 -0.055 0.000 1.502 155 T CA -0.513 61.557 62.100 -0.049 0.000 1.320 155 T CB 0.610 69.461 68.868 -0.027 0.000 1.102 155 T HN 0.343 nan 8.240 nan 0.000 0.610 156 V N 3.374 123.261 119.914 -0.045 0.000 2.715 156 V HA 0.613 4.733 4.120 0.000 0.000 0.299 156 V C 0.828 176.914 176.094 -0.014 0.000 1.054 156 V CA -0.270 61.989 62.300 -0.067 0.000 1.077 156 V CB 0.732 32.536 31.823 -0.033 0.000 0.972 156 V HN 1.092 nan 8.190 nan 0.000 0.484 157 S N 2.764 118.414 115.700 -0.085 0.000 2.697 157 S HA 0.781 5.251 4.470 0.000 0.000 0.289 157 S C -1.790 172.746 174.600 -0.105 0.000 1.149 157 S CA -0.900 57.314 58.200 0.023 0.000 0.850 157 S CB 1.682 64.896 63.200 0.023 0.000 1.151 157 S HN 0.504 nan 8.310 nan 0.000 0.491 158 W N 0.823 122.146 121.300 0.038 0.000 2.656 158 W HA 0.559 5.219 4.660 0.000 0.000 0.327 158 W C -0.332 176.230 176.519 0.072 0.000 1.041 158 W CA -0.265 57.115 57.345 0.058 0.000 1.229 158 W CB 0.801 30.293 29.460 0.052 0.000 1.397 158 W HN 0.861 nan 8.180 nan 0.000 0.479 159 N N 1.825 120.660 118.700 0.225 0.000 2.725 159 N HA -0.233 4.507 4.740 0.000 0.000 0.251 159 N C -0.015 175.552 175.510 0.095 0.000 1.031 159 N CA 1.562 54.710 53.050 0.164 0.000 0.720 159 N CB -1.688 36.938 38.487 0.232 0.000 0.930 159 N HN 0.500 nan 8.380 nan 0.000 0.543 160 S N -2.401 113.326 115.700 0.045 0.000 3.706 160 S HA -0.097 4.373 4.470 0.000 0.000 0.363 160 S C 1.353 175.981 174.600 0.045 0.000 0.999 160 S CA 1.658 59.872 58.200 0.025 0.000 1.143 160 S CB -1.669 61.540 63.200 0.015 0.000 0.902 160 S HN 1.678 nan 8.310 nan 0.000 0.476 161 G N -0.370 108.472 108.800 0.070 0.000 2.166 161 G HA2 -0.196 3.764 3.960 0.000 0.000 0.260 161 G HA3 -0.196 3.764 3.960 0.000 0.000 0.260 161 G C 0.870 175.821 174.900 0.086 0.000 0.986 161 G CA 0.973 46.121 45.100 0.081 0.000 0.683 161 G HN 1.740 nan 8.290 nan 0.000 0.527 162 A N -1.067 121.811 122.820 0.097 0.000 1.975 162 A HA 0.546 4.866 4.320 0.000 0.000 0.215 162 A C 1.298 178.949 177.584 0.112 0.000 1.170 162 A CA 1.474 53.565 52.037 0.091 0.000 0.656 162 A CB 0.111 19.163 19.000 0.086 0.000 0.821 162 A HN 1.288 nan 8.150 nan 0.000 0.449 163 L N 1.794 123.112 121.223 0.159 0.000 2.282 163 L HA 0.379 4.719 4.340 0.000 0.000 0.287 163 L C 0.966 177.914 176.870 0.131 0.000 1.075 163 L CA 0.831 55.768 54.840 0.162 0.000 0.839 163 L CB 0.597 42.804 42.059 0.247 0.000 1.219 163 L HN 0.375 nan 8.230 nan 0.000 0.434 164 T N -0.652 113.947 114.554 0.075 0.000 3.205 164 T HA 0.170 4.520 4.350 0.000 0.000 0.238 164 T C 0.796 175.509 174.700 0.023 0.000 0.974 164 T CA 0.121 62.255 62.100 0.055 0.000 1.246 164 T CB -0.371 68.525 68.868 0.047 0.000 1.007 164 T HN 0.423 nan 8.240 nan 0.000 0.414 165 S N 1.513 117.220 115.700 0.012 0.000 2.596 165 S HA 0.411 4.881 4.470 0.000 0.000 0.298 165 S C 1.500 176.087 174.600 -0.022 0.000 1.255 165 S CA 0.665 58.865 58.200 0.000 0.000 1.083 165 S CB -0.289 62.910 63.200 -0.001 0.000 0.837 165 S HN 1.189 nan 8.310 nan 0.000 0.499 166 G N 2.171 110.977 108.800 0.010 0.000 2.159 166 G HA2 -0.242 3.718 3.960 0.000 0.000 0.256 166 G HA3 -0.242 3.718 3.960 0.000 0.000 0.256 166 G C 0.094 175.006 174.900 0.021 0.000 0.977 166 G CA -0.048 45.053 45.100 0.002 0.000 0.652 166 G HN 0.730 nan 8.290 nan 0.000 0.531 167 V N 1.634 121.571 119.914 0.037 0.000 2.488 167 V HA 0.372 4.492 4.120 0.000 0.000 0.277 167 V C 0.471 176.676 176.094 0.184 0.000 1.046 167 V CA -0.163 62.138 62.300 0.002 0.000 0.986 167 V CB 1.030 32.854 31.823 0.001 0.000 0.989 167 V HN 0.390 nan 8.190 nan 0.000 0.475 168 H N 2.574 121.597 119.070 -0.080 0.000 2.675 168 H HA 0.240 4.796 4.556 0.000 0.000 0.258 168 H C -0.300 175.012 175.328 -0.026 0.000 1.271 168 H CA -0.613 55.373 56.048 -0.102 0.000 1.462 168 H CB 1.146 30.823 29.762 -0.142 0.000 1.467 168 H HN 0.589 nan 8.280 nan 0.000 0.501 169 T N 3.640 118.237 114.554 0.072 0.000 2.779 169 T HA 0.084 4.434 4.350 0.000 0.000 0.296 169 T C 0.334 175.057 174.700 0.038 0.000 0.938 169 T CA -0.063 62.128 62.100 0.152 0.000 1.119 169 T CB 0.090 69.049 68.868 0.153 0.000 0.891 169 T HN 0.207 nan 8.240 nan 0.000 0.526 170 F N 4.062 124.085 119.950 0.122 0.000 2.389 170 F HA 0.339 4.866 4.527 0.000 0.000 0.337 170 F C -1.544 174.319 175.800 0.105 0.000 1.112 170 F CA -2.221 55.843 58.000 0.106 0.000 1.192 170 F CB 0.351 39.417 39.000 0.110 0.000 1.185 170 F HN 0.374 nan 8.300 nan 0.000 0.552 171 P HA 0.135 nan 4.420 nan 0.000 0.268 171 P C -0.977 176.471 177.300 0.247 0.000 1.205 171 P CA -0.278 62.941 63.100 0.198 0.000 0.771 171 P CB 0.483 32.274 31.700 0.152 0.000 0.858 172 A N 2.581 125.553 122.820 0.253 0.000 2.425 172 A HA 0.433 4.753 4.320 0.000 0.000 0.242 172 A C -0.315 177.411 177.584 0.236 0.000 1.077 172 A CA -0.017 52.208 52.037 0.312 0.000 0.781 172 A CB 0.018 19.284 19.000 0.443 0.000 1.020 172 A HN 0.382 nan 8.150 nan 0.000 0.494 173 V N 2.183 122.188 119.914 0.152 0.000 2.569 173 V HA 0.357 4.477 4.120 0.000 0.000 0.301 173 V C -0.222 175.761 176.094 -0.185 0.000 1.044 173 V CA -0.529 61.772 62.300 0.001 0.000 0.874 173 V CB 1.090 32.925 31.823 0.020 0.000 1.002 173 V HN 0.885 nan 8.190 nan 0.000 0.424 174 L N 4.274 125.261 121.223 -0.393 0.000 2.453 174 L HA 0.343 4.683 4.340 0.000 0.000 0.272 174 L C 0.403 177.121 176.870 -0.255 0.000 1.182 174 L CA 0.751 55.264 54.840 -0.546 0.000 0.858 174 L CB 0.778 42.501 42.059 -0.561 0.000 1.120 174 L HN 0.761 nan 8.230 nan 0.000 0.474 175 Q N 2.147 121.823 119.800 -0.206 0.000 2.195 175 Q HA 0.301 4.641 4.340 0.000 0.000 0.250 175 Q C 0.957 176.896 176.000 -0.103 0.000 0.988 175 Q CA -0.612 55.122 55.803 -0.114 0.000 0.911 175 Q CB 1.565 30.258 28.738 -0.075 0.000 1.258 175 Q HN 0.721 nan 8.270 nan 0.000 0.475 176 S N 0.167 115.825 115.700 -0.070 0.000 2.469 176 S HA -0.152 4.318 4.470 0.000 0.000 0.238 176 S C 1.775 176.339 174.600 -0.060 0.000 0.998 176 S CA 1.291 59.455 58.200 -0.059 0.000 0.957 176 S CB -0.186 62.989 63.200 -0.042 0.000 0.764 176 S HN 0.719 nan 8.310 nan 0.000 0.514 177 S N 0.509 116.172 115.700 -0.062 0.000 2.406 177 S HA 0.205 4.676 4.470 0.000 0.000 0.228 177 S C 1.763 176.310 174.600 -0.089 0.000 1.020 177 S CA 1.106 59.270 58.200 -0.061 0.000 0.965 177 S CB -0.366 62.808 63.200 -0.044 0.000 0.798 177 S HN 0.710 nan 8.310 nan 0.000 0.488 178 G N 0.548 109.281 108.800 -0.112 0.000 2.316 178 G HA2 -0.138 3.822 3.960 0.000 0.000 0.203 178 G HA3 -0.138 3.822 3.960 0.000 0.000 0.203 178 G C -0.053 174.758 174.900 -0.149 0.000 0.999 178 G CA -0.120 44.889 45.100 -0.151 0.000 0.649 178 G HN 0.462 nan 8.290 nan 0.000 0.489 179 L N 1.174 122.335 121.223 -0.102 0.000 2.371 179 L HA 0.523 4.863 4.340 0.000 0.000 0.272 179 L C 0.787 177.597 176.870 -0.099 0.000 1.124 179 L CA -0.950 53.873 54.840 -0.028 0.000 0.816 179 L CB 0.510 42.573 42.059 0.007 0.000 1.129 179 L HN 0.195 nan 8.230 nan 0.000 0.448 180 Y N 1.026 121.151 120.300 -0.292 0.000 2.300 180 Y HA 0.292 4.842 4.550 0.000 0.000 0.328 180 Y C 0.611 176.248 175.900 -0.438 0.000 1.270 180 Y CA 0.336 58.147 58.100 -0.481 0.000 1.352 180 Y CB 1.647 39.522 38.460 -0.975 0.000 1.286 180 Y HN 0.503 nan 8.280 nan 0.000 0.536 181 S N 2.847 118.554 115.700 0.011 0.000 2.562 181 S HA 0.643 5.113 4.470 0.000 0.000 0.274 181 S C -1.649 173.112 174.600 0.267 0.000 1.160 181 S CA -0.758 57.563 58.200 0.202 0.000 0.933 181 S CB 0.318 63.597 63.200 0.131 0.000 1.100 181 S HN 0.653 nan 8.310 nan 0.000 0.468 182 L N 2.037 123.461 121.223 0.336 0.000 2.250 182 L HA 1.069 5.409 4.340 0.000 0.000 0.252 182 L C -1.094 175.903 176.870 0.212 0.000 1.054 182 L CA -0.624 54.379 54.840 0.271 0.000 0.856 182 L CB 2.050 44.290 42.059 0.302 0.000 1.443 182 L HN 0.608 nan 8.230 nan 0.000 0.427 183 S N -0.522 115.310 115.700 0.221 0.000 2.614 183 S HA 0.481 4.951 4.470 0.000 0.000 0.259 183 S C -0.791 173.999 174.600 0.318 0.000 1.118 183 S CA -0.510 57.810 58.200 0.200 0.000 1.065 183 S CB 0.697 63.949 63.200 0.087 0.000 1.121 183 S HN 0.886 nan 8.310 nan 0.000 0.458 184 S N 2.216 118.129 115.700 0.355 0.000 2.586 184 S HA 0.820 5.290 4.470 0.000 0.000 0.274 184 S C 0.143 175.029 174.600 0.476 0.000 1.281 184 S CA -0.311 58.171 58.200 0.470 0.000 1.035 184 S CB 0.496 64.017 63.200 0.534 0.000 0.962 184 S HN 1.438 nan 8.310 nan 0.000 0.512 185 V N 1.876 121.965 119.914 0.291 0.000 3.160 185 V HA 0.992 5.112 4.120 0.000 0.000 0.310 185 V C -0.688 175.181 176.094 -0.376 0.000 1.181 185 V CA -0.758 61.528 62.300 -0.023 0.000 1.047 185 V CB 1.429 33.287 31.823 0.059 0.000 1.068 185 V HN 0.773 nan 8.190 nan 0.000 0.441 186 V N 0.994 120.565 119.914 -0.571 0.000 3.077 186 V HA 0.759 4.879 4.120 0.000 0.000 0.299 186 V C -0.316 175.513 176.094 -0.441 0.000 1.276 186 V CA 0.513 62.455 62.300 -0.597 0.000 0.993 186 V CB 2.644 33.892 31.823 -0.959 0.000 1.076 186 V HN 1.591 nan 8.190 nan 0.000 0.434 187 T N 3.034 117.387 114.554 -0.335 0.000 2.767 187 T HA 0.809 5.159 4.350 0.000 0.000 0.288 187 T C -0.780 173.771 174.700 -0.247 0.000 0.963 187 T CA -0.544 61.404 62.100 -0.253 0.000 1.019 187 T CB 1.240 69.991 68.868 -0.196 0.000 0.923 187 T HN 0.731 nan 8.240 nan 0.000 0.468 188 V N 5.139 124.916 119.914 -0.227 0.000 2.709 188 V HA 0.473 4.593 4.120 0.000 0.000 0.308 188 V C -2.475 173.570 176.094 -0.081 0.000 1.062 188 V CA -2.511 59.675 62.300 -0.191 0.000 0.901 188 V CB 2.184 33.805 31.823 -0.336 0.000 1.003 188 V HN 0.762 nan 8.190 nan 0.000 0.425 189 P HA 0.038 nan 4.420 nan 0.000 0.262 189 P C 1.012 178.320 177.300 0.013 0.000 1.199 189 P CA 0.285 63.382 63.100 -0.006 0.000 0.763 189 P CB 0.558 32.265 31.700 0.011 0.000 0.790 190 S N 2.167 117.869 115.700 0.004 0.000 2.441 190 S HA -0.239 4.231 4.470 0.000 0.000 0.242 190 S C 1.772 176.390 174.600 0.030 0.000 1.018 190 S CA 1.768 59.976 58.200 0.014 0.000 0.988 190 S CB -1.334 61.869 63.200 0.004 0.000 0.778 190 S HN 0.530 nan 8.310 nan 0.000 0.498 191 S N 2.700 118.418 115.700 0.029 0.000 2.348 191 S HA -0.120 4.350 4.470 0.000 0.000 0.221 191 S C 1.809 176.436 174.600 0.045 0.000 1.033 191 S CA 1.148 59.367 58.200 0.032 0.000 1.010 191 S CB -1.272 61.943 63.200 0.025 0.000 0.891 191 S HN 0.902 nan 8.310 nan 0.000 0.442 192 S N 0.937 116.678 115.700 0.068 0.000 2.768 192 S HA 0.360 4.830 4.470 0.000 0.000 0.246 192 S C 1.023 175.701 174.600 0.129 0.000 1.006 192 S CA -0.395 57.857 58.200 0.086 0.000 1.075 192 S CB -0.633 62.629 63.200 0.103 0.000 0.786 192 S HN 0.416 nan 8.310 nan 0.000 0.468 193 L N 0.412 121.702 121.223 0.111 0.000 2.456 193 L HA 0.145 4.485 4.340 0.000 0.000 0.224 193 L C 2.136 179.060 176.870 0.089 0.000 1.148 193 L CA 1.188 56.107 54.840 0.132 0.000 0.825 193 L CB -0.190 41.922 42.059 0.089 0.000 0.937 193 L HN 0.662 nan 8.230 nan 0.000 0.450 194 G N -2.447 106.380 108.800 0.045 0.000 2.759 194 G HA2 -0.114 3.846 3.960 0.000 0.000 0.197 194 G HA3 -0.114 3.846 3.960 0.000 0.000 0.197 194 G C 1.485 176.374 174.900 -0.018 0.000 1.067 194 G CA 0.682 45.790 45.100 0.014 0.000 0.742 194 G HN 0.282 nan 8.290 nan 0.000 0.651 195 T N -1.374 113.171 114.554 -0.014 0.000 2.759 195 T HA -0.031 4.319 4.350 0.000 0.000 0.269 195 T C 1.064 175.719 174.700 -0.074 0.000 1.042 195 T CA 1.216 63.300 62.100 -0.028 0.000 1.140 195 T CB -0.013 68.852 68.868 -0.005 0.000 0.864 195 T HN 0.127 nan 8.240 nan 0.000 0.455 196 Q N 2.296 122.011 119.800 -0.141 0.000 2.330 196 Q HA 0.355 4.695 4.340 0.000 0.000 0.269 196 Q C -0.927 174.723 176.000 -0.584 0.000 1.022 196 Q CA -0.299 55.314 55.803 -0.316 0.000 0.796 196 Q CB 2.087 30.642 28.738 -0.305 0.000 1.271 196 Q HN 0.627 nan 8.270 nan 0.000 0.450 197 T N 0.949 115.230 114.554 -0.454 0.000 2.869 197 T HA 0.493 4.843 4.350 0.000 0.000 0.295 197 T C -0.346 174.086 174.700 -0.447 0.000 0.987 197 T CA -0.286 61.605 62.100 -0.348 0.000 1.109 197 T CB 0.334 69.121 68.868 -0.135 0.000 0.932 197 T HN 0.261 nan 8.240 nan 0.000 0.518 198 Y N 2.373 122.749 120.300 0.127 0.000 2.345 198 Y HA 0.546 5.096 4.550 0.000 0.000 0.331 198 Y C -0.143 175.888 175.900 0.218 0.000 0.959 198 Y CA -1.908 56.326 58.100 0.224 0.000 1.204 198 Y CB 0.627 39.256 38.460 0.281 0.000 1.135 198 Y HN 0.604 nan 8.280 nan 0.000 0.477 199 I N 2.373 123.116 120.570 0.288 0.000 2.406 199 I HA 0.487 4.657 4.170 0.000 0.000 0.290 199 I C -0.260 175.679 176.117 -0.296 0.000 0.999 199 I CA -1.158 60.147 61.300 0.009 0.000 1.124 199 I CB 1.176 39.165 38.000 -0.019 0.000 1.289 199 I HN 0.589 nan 8.210 nan 0.000 0.441 200 c N 3.021 121.191 118.600 -0.718 0.000 2.325 200 c HA 0.566 5.136 4.570 0.000 0.000 0.347 200 c C 0.037 173.784 174.090 -0.572 0.000 1.263 200 c CA -0.668 54.935 56.329 -1.211 0.000 1.806 200 c CB -0.980 40.599 42.510 -1.552 0.000 2.405 200 c HN 0.820 nan 8.230 nan 0.000 0.537 201 N N 3.371 121.801 118.700 -0.450 0.000 2.868 201 N HA 0.373 5.113 4.740 0.000 0.000 0.252 201 N C -0.100 175.288 175.510 -0.203 0.000 1.130 201 N CA -0.276 52.629 53.050 -0.240 0.000 1.026 201 N CB 0.747 39.145 38.487 -0.148 0.000 1.335 201 N HN 0.677 nan 8.380 nan 0.000 0.516 202 V N 1.259 121.052 119.914 -0.200 0.000 2.811 202 V HA 0.226 4.346 4.120 0.000 0.000 0.302 202 V C 0.451 176.476 176.094 -0.115 0.000 1.063 202 V CA -0.312 61.892 62.300 -0.161 0.000 1.088 202 V CB 0.936 32.658 31.823 -0.169 0.000 0.982 202 V HN 0.625 nan 8.190 nan 0.000 0.485 203 N N 1.389 120.030 118.700 -0.099 0.000 2.664 203 N HA 0.152 4.892 4.740 0.000 0.000 0.268 203 N C -1.231 174.260 175.510 -0.032 0.000 1.222 203 N CA -0.491 52.522 53.050 -0.062 0.000 0.805 203 N CB 0.682 39.137 38.487 -0.053 0.000 1.399 203 N HN 0.760 nan 8.380 nan 0.000 0.547 204 H N 3.429 122.408 119.070 -0.151 0.000 2.702 204 H HA 0.367 4.923 4.556 0.000 0.000 0.252 204 H C 0.929 176.198 175.328 -0.098 0.000 1.493 204 H CA -0.075 55.875 56.048 -0.163 0.000 1.273 204 H CB 0.433 30.079 29.762 -0.193 0.000 1.537 204 H HN 0.429 nan 8.280 nan 0.000 0.547 205 K N 2.854 123.229 120.400 -0.043 0.000 2.074 205 K HA -0.088 4.232 4.320 0.000 0.000 0.209 205 K C -0.974 175.507 176.600 -0.199 0.000 1.048 205 K CA 1.331 57.557 56.287 -0.102 0.000 0.926 205 K CB -0.689 31.780 32.500 -0.051 0.000 0.713 205 K HN 0.476 nan 8.250 nan 0.000 0.444 206 P HA -0.038 nan 4.420 nan 0.000 0.259 206 P C 0.200 177.238 177.300 -0.435 0.000 1.307 206 P CA 0.917 63.852 63.100 -0.276 0.000 0.768 206 P CB -0.004 31.621 31.700 -0.124 0.000 1.199 207 S N -2.866 112.495 115.700 -0.564 0.000 2.800 207 S HA 0.098 4.568 4.470 0.000 0.000 0.266 207 S C 1.033 175.506 174.600 -0.212 0.000 1.029 207 S CA 0.115 58.088 58.200 -0.378 0.000 1.302 207 S CB -1.002 61.925 63.200 -0.454 0.000 1.212 207 S HN 0.135 nan 8.310 nan 0.000 0.683 208 N N 0.405 118.988 118.700 -0.194 0.000 2.951 208 N HA -0.186 4.554 4.740 0.000 0.000 0.213 208 N C -0.641 174.817 175.510 -0.086 0.000 0.877 208 N CA 1.367 54.350 53.050 -0.111 0.000 1.042 208 N CB -2.048 36.394 38.487 -0.076 0.000 1.005 208 N HN 0.548 nan 8.380 nan 0.000 0.604 209 T N 1.542 116.043 114.554 -0.088 0.000 2.923 209 T HA 0.026 4.376 4.350 0.000 0.000 0.304 209 T C 0.787 175.461 174.700 -0.043 0.000 1.044 209 T CA 0.756 62.828 62.100 -0.046 0.000 1.141 209 T CB 0.666 69.531 68.868 -0.006 0.000 1.023 209 T HN 0.207 nan 8.240 nan 0.000 0.533 210 K N 2.003 122.375 120.400 -0.045 0.000 3.320 210 K HA 0.283 4.603 4.320 0.000 0.000 0.194 210 K C -0.402 176.161 176.600 -0.061 0.000 1.085 210 K CA -0.292 55.964 56.287 -0.052 0.000 0.901 210 K CB 0.872 33.344 32.500 -0.046 0.000 0.765 210 K HN 0.358 nan 8.250 nan 0.000 0.480 211 V N 1.473 121.345 119.914 -0.070 0.000 2.843 211 V HA -0.119 4.001 4.120 0.000 0.000 0.305 211 V C 0.071 176.103 176.094 -0.103 0.000 1.120 211 V CA 0.891 63.141 62.300 -0.084 0.000 1.254 211 V CB 0.498 32.261 31.823 -0.099 0.000 0.901 211 V HN 0.403 nan 8.190 nan 0.000 0.503 212 D N 2.349 122.692 120.400 -0.096 0.000 2.552 212 D HA 0.292 4.932 4.640 0.000 0.000 0.285 212 D C -0.298 175.943 176.300 -0.098 0.000 1.206 212 D CA -0.511 53.424 54.000 -0.108 0.000 0.826 212 D CB 0.542 41.292 40.800 -0.082 0.000 1.179 212 D HN 0.439 nan 8.370 nan 0.000 0.508 213 K N 1.137 121.467 120.400 -0.117 0.000 2.270 213 K HA 0.288 4.608 4.320 0.000 0.000 0.276 213 K C -0.366 176.190 176.600 -0.072 0.000 1.023 213 K CA -0.351 55.886 56.287 -0.082 0.000 0.955 213 K CB 0.725 33.175 32.500 -0.084 0.000 0.975 213 K HN 0.003 nan 8.250 nan 0.000 0.471 214 K N 2.273 122.665 120.400 -0.014 0.000 2.159 214 K HA 0.579 4.899 4.320 0.000 0.000 0.266 214 K C -1.370 175.279 176.600 0.082 0.000 0.975 214 K CA -0.747 55.559 56.287 0.031 0.000 0.865 214 K CB 1.339 33.858 32.500 0.032 0.000 1.087 214 K HN 0.689 nan 8.250 nan 0.000 0.446 215 A N 4.326 127.242 122.820 0.159 0.000 2.271 215 A HA 0.405 4.725 4.320 0.000 0.000 0.317 215 A C -0.930 176.769 177.584 0.192 0.000 1.245 215 A CA -0.570 51.583 52.037 0.194 0.000 0.857 215 A CB 0.741 19.914 19.000 0.289 0.000 1.175 215 A HN 0.748 nan 8.150 nan 0.000 0.512 216 E N 2.517 122.798 120.200 0.136 0.000 2.343 216 E HA 0.383 4.733 4.350 0.000 0.000 0.270 216 E C -2.675 173.981 176.600 0.093 0.000 0.895 216 E CA -1.889 54.578 56.400 0.112 0.000 0.767 216 E CB 2.171 31.918 29.700 0.077 0.000 1.248 216 E HN 0.461 nan 8.360 nan 0.000 0.440 217 P HA 0.010 nan 4.420 nan 0.000 0.259 217 P C -0.376 176.953 177.300 0.049 0.000 1.635 217 P CA 0.301 63.439 63.100 0.063 0.000 1.199 217 P CB -0.009 31.726 31.700 0.058 0.000 1.850 218 K N 0.387 120.816 120.400 0.049 0.000 2.086 218 K HA -0.278 4.042 4.320 0.000 0.000 0.169 218 K C 0.839 177.460 176.600 0.035 0.000 1.526 218 K CA 1.335 57.646 56.287 0.040 0.000 0.602 218 K CB -2.107 30.412 32.500 0.031 0.000 0.605 218 K HN 0.415 nan 8.250 nan 0.000 0.921 219 S N -2.130 113.586 115.700 0.027 0.000 5.096 219 S HA 0.116 4.586 4.470 0.000 0.000 0.162 219 S C -1.186 173.425 174.600 0.018 0.000 1.106 219 S CA 0.298 58.512 58.200 0.023 0.000 1.330 219 S CB 0.537 63.751 63.200 0.023 0.000 1.881 219 S HN 0.786 nan 8.310 nan 0.000 0.584 220 C N 2.573 121.883 119.300 0.016 0.000 2.039 220 C HA 0.337 4.797 4.460 0.000 0.000 0.250 220 C C 0.068 175.065 174.990 0.011 0.000 0.845 220 C CA 0.985 60.010 59.018 0.012 0.000 3.028 220 C CB -2.534 25.213 27.740 0.012 0.000 1.739 220 C HN 1.058 nan 8.230 nan 0.000 0.311 221 D N 0.000 120.406 120.400 0.010 0.000 6.856 221 D HA 0.000 4.640 4.640 0.000 0.000 0.175 221 D CA 0.000 nan 54.000 nan 0.000 0.868 221 D CB 0.000 nan 40.800 nan 0.000 0.688 221 D HN 0.000 nan 8.370 nan 0.000 0.683