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 2e8u_1_A DATA FIRST_RESID 4 DATA SEQUENCE NKMEAKIDEL INNDPVWSSQ NESLISKPYN HILLKXXXXX XLNLIVQINR DATA SEQUENCE VMNLPKDQLA IVSQIVELLH NSSLLIDDIE DNAPLRRGQT TSHLIFGVPS DATA SEQUENCE TINTANYMYF RAMQLVSQLT TKEPLYHNLI TIFNEELINL HRGQGLDIYW DATA SEQUENCE RDFLPEIIPT QEMYLNMVMN KTGGLFRLTL RLMEALSPSX XXXHSLVPFI DATA SEQUENCE NLLGIIYQIR DDYLNLKDFQ MSXXXXFAED ITEGKLSFPI VHALNFTKTK DATA SEQUENCE GQTEQHNEIL RILLLRTSDK DIKLKLIQIL EFDTNSLAYT KNFINQLVNM DATA SEQUENCE IK 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.510 175.510 0.001 0.000 1.280 4 N CA 0.000 53.050 53.050 0.001 0.000 0.885 4 N CB 0.000 38.487 38.487 0.000 0.000 1.341 5 K N 1.373 121.774 120.400 0.001 0.000 2.211 5 K HA 0.075 4.395 4.320 -0.000 0.000 0.204 5 K C 1.931 178.531 176.600 0.001 0.000 1.047 5 K CA 1.389 57.676 56.287 0.001 0.000 0.935 5 K CB -0.247 32.253 32.500 0.000 0.000 0.728 5 K HN 0.405 nan 8.250 nan 0.000 0.452 6 M N 0.058 119.659 119.600 0.001 0.000 2.248 6 M HA -0.105 4.375 4.480 -0.000 0.000 0.265 6 M C 1.978 178.279 176.300 0.002 0.000 1.079 6 M CA 1.531 56.832 55.300 0.001 0.000 1.150 6 M CB 0.034 32.634 32.600 0.001 0.000 1.366 6 M HN 0.182 nan 8.290 nan 0.000 0.433 7 E N 0.340 120.541 120.200 0.001 0.000 2.085 7 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 7 E C 1.839 178.440 176.600 0.001 0.000 0.994 7 E CA 1.544 57.944 56.400 0.001 0.000 0.801 7 E CB -0.061 29.639 29.700 0.001 0.000 0.743 7 E HN 0.624 nan 8.360 nan 0.000 0.453 8 A N 1.374 124.194 122.820 0.001 0.000 1.865 8 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 8 A C 2.008 179.593 177.584 0.002 0.000 1.191 8 A CA 2.017 54.055 52.037 0.002 0.000 0.623 8 A CB -0.435 18.566 19.000 0.001 0.000 0.826 8 A HN 0.181 nan 8.150 nan 0.000 0.444 9 K N -0.539 119.862 120.400 0.002 0.000 2.097 9 K HA -0.047 4.273 4.320 -0.000 0.000 0.206 9 K C 1.777 178.379 176.600 0.004 0.000 1.049 9 K CA 1.254 57.542 56.287 0.003 0.000 0.933 9 K CB -0.302 32.200 32.500 0.003 0.000 0.717 9 K HN 0.362 nan 8.250 nan 0.000 0.442 10 I N 1.982 122.554 120.570 0.003 0.000 2.226 10 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 10 I C 1.970 178.089 176.117 0.003 0.000 1.100 10 I CA 1.559 62.861 61.300 0.004 0.000 1.374 10 I CB -0.898 37.104 38.000 0.003 0.000 1.057 10 I HN 0.182 nan 8.210 nan 0.000 0.413 11 D N 0.584 120.986 120.400 0.003 0.000 2.097 11 D HA -0.228 4.412 4.640 -0.000 0.000 0.195 11 D C 2.207 178.509 176.300 0.003 0.000 0.989 11 D CA 1.253 55.255 54.000 0.002 0.000 0.827 11 D CB 0.038 40.839 40.800 0.002 0.000 0.966 11 D HN 0.365 nan 8.370 nan 0.000 0.456 12 E N -0.571 119.631 120.200 0.004 0.000 2.072 12 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 12 E C 2.175 178.779 176.600 0.007 0.000 0.985 12 E CA 0.452 56.855 56.400 0.005 0.000 0.801 12 E CB -0.132 29.571 29.700 0.005 0.000 0.750 12 E HN 0.164 nan 8.360 nan 0.000 0.452 13 L N 1.679 122.906 121.223 0.007 0.000 1.989 13 L HA -0.178 4.162 4.340 -0.000 0.000 0.211 13 L C 2.352 179.227 176.870 0.008 0.000 1.071 13 L CA 1.915 56.760 54.840 0.010 0.000 0.749 13 L CB -0.490 41.575 42.059 0.009 0.000 0.890 13 L HN 0.412 nan 8.230 nan 0.000 0.431 14 I N -3.792 116.781 120.570 0.005 0.000 2.928 14 I HA -0.063 4.107 4.170 -0.000 0.000 0.266 14 I C 1.372 177.490 176.117 0.002 0.000 1.234 14 I CA 1.019 62.320 61.300 0.002 0.000 1.483 14 I CB -0.650 37.350 38.000 0.001 0.000 1.097 14 I HN 0.269 nan 8.210 nan 0.000 0.455 15 N N 1.739 120.441 118.700 0.003 0.000 2.336 15 N HA 0.128 4.868 4.740 -0.000 0.000 0.189 15 N C -0.204 175.308 175.510 0.003 0.000 1.113 15 N CA 0.161 53.212 53.050 0.002 0.000 0.858 15 N CB 0.162 38.650 38.487 0.002 0.000 0.970 15 N HN 0.501 nan 8.380 nan 0.000 0.471 16 N N 0.524 119.228 118.700 0.006 0.000 2.453 16 N HA 0.178 4.918 4.740 -0.000 0.000 0.290 16 N C -0.908 174.608 175.510 0.010 0.000 1.250 16 N CA -0.455 52.601 53.050 0.009 0.000 0.815 16 N CB 1.385 39.880 38.487 0.013 0.000 1.381 16 N HN -0.108 nan 8.380 nan 0.000 0.510 17 D N 1.217 121.625 120.400 0.013 0.000 2.382 17 D HA 0.185 4.825 4.640 -0.000 0.000 0.240 17 D C -1.845 174.470 176.300 0.025 0.000 1.146 17 D CA -0.448 53.560 54.000 0.014 0.000 0.897 17 D CB 0.038 40.848 40.800 0.017 0.000 1.197 17 D HN 0.242 nan 8.370 nan 0.000 0.432 18 P HA -0.003 nan 4.420 nan 0.000 0.266 18 P C -0.457 176.895 177.300 0.087 0.000 1.195 18 P CA -0.237 62.887 63.100 0.040 0.000 0.768 18 P CB 0.411 32.119 31.700 0.014 0.000 0.838 19 V N 4.385 124.362 119.914 0.106 0.000 2.488 19 V HA 0.180 4.300 4.120 -0.000 0.000 0.277 19 V C 0.016 176.273 176.094 0.272 0.000 1.046 19 V CA 0.008 62.390 62.300 0.138 0.000 0.986 19 V CB 0.288 32.162 31.823 0.084 0.000 0.989 19 V HN 0.642 nan 8.190 nan 0.000 0.475 20 W N 5.512 126.808 121.300 -0.005 0.000 2.884 20 W HA 0.481 5.141 4.660 -0.000 0.000 0.336 20 W C -0.080 176.440 176.519 0.001 0.000 1.038 20 W CA -0.698 56.644 57.345 -0.006 0.000 1.247 20 W CB 2.264 31.725 29.460 0.002 0.000 1.351 20 W HN 0.685 nan 8.180 nan 0.000 0.446 21 S N 1.608 117.038 115.700 -0.450 0.000 2.693 21 S HA 0.264 4.734 4.470 -0.000 0.000 0.276 21 S C 1.197 175.513 174.600 -0.474 0.000 1.192 21 S CA 0.116 58.095 58.200 -0.369 0.000 0.994 21 S CB 1.697 64.723 63.200 -0.289 0.000 1.012 21 S HN 0.526 nan 8.310 nan 0.000 0.550 22 S N 0.576 116.141 115.700 -0.226 0.000 2.402 22 S HA -0.170 4.300 4.470 -0.000 0.000 0.229 22 S C 1.585 176.069 174.600 -0.195 0.000 1.021 22 S CA 0.896 59.006 58.200 -0.149 0.000 0.974 22 S CB -0.725 62.438 63.200 -0.062 0.000 0.800 22 S HN 0.671 nan 8.310 nan 0.000 0.484 23 Q N 2.278 121.945 119.800 -0.223 0.000 2.050 23 Q HA 0.044 4.384 4.340 -0.000 0.000 0.202 23 Q C 2.127 177.951 176.000 -0.293 0.000 0.980 23 Q CA 1.650 57.334 55.803 -0.199 0.000 0.840 23 Q CB -0.808 27.826 28.738 -0.172 0.000 0.898 23 Q HN 0.540 nan 8.270 nan 0.000 0.424 24 N N 0.507 118.879 118.700 -0.545 0.000 2.061 24 N HA -0.205 4.535 4.740 -0.000 0.000 0.193 24 N C 1.700 176.860 175.510 -0.585 0.000 1.030 24 N CA 1.473 54.010 53.050 -0.855 0.000 0.856 24 N CB -0.368 36.912 38.487 -2.012 0.000 1.023 24 N HN 0.275 nan 8.380 nan 0.000 0.424 25 E N 0.879 120.794 120.200 -0.475 0.000 2.070 25 E HA -0.090 4.260 4.350 -0.000 0.000 0.197 25 E C 1.860 178.522 176.600 0.104 0.000 1.004 25 E CA 1.519 58.015 56.400 0.160 0.000 0.805 25 E CB -0.314 29.530 29.700 0.239 0.000 0.744 25 E HN 0.199 nan 8.360 nan 0.000 0.451 26 S N -0.011 115.684 115.700 -0.009 0.000 2.356 26 S HA -0.108 4.362 4.470 -0.000 0.000 0.223 26 S C 1.944 176.538 174.600 -0.011 0.000 1.032 26 S CA 1.262 59.465 58.200 0.004 0.000 1.005 26 S CB -0.385 62.801 63.200 -0.022 0.000 0.867 26 S HN 0.277 nan 8.310 nan 0.000 0.449 27 L N 1.410 122.603 121.223 -0.049 0.000 2.042 27 L HA -0.111 4.229 4.340 -0.000 0.000 0.210 27 L C 2.290 179.146 176.870 -0.025 0.000 1.076 27 L CA 1.348 56.163 54.840 -0.042 0.000 0.749 27 L CB -0.801 41.224 42.059 -0.058 0.000 0.893 27 L HN 0.452 nan 8.230 nan 0.000 0.432 28 I N -4.632 115.953 120.570 0.026 0.000 3.684 28 I HA 0.023 4.193 4.170 -0.000 0.000 0.304 28 I C 1.680 177.821 176.117 0.040 0.000 1.278 28 I CA 0.457 61.778 61.300 0.035 0.000 1.272 28 I CB 0.043 38.086 38.000 0.072 0.000 1.029 28 I HN -0.025 nan 8.210 nan 0.000 0.458 29 S N 0.947 116.685 115.700 0.063 0.000 2.575 29 S HA 0.132 4.602 4.470 -0.000 0.000 0.215 29 S C 1.601 176.198 174.600 -0.004 0.000 0.966 29 S CA -0.042 58.220 58.200 0.102 0.000 0.911 29 S CB -0.091 63.202 63.200 0.155 0.000 0.780 29 S HN 0.440 nan 8.310 nan 0.000 0.514 30 K N 1.862 122.152 120.400 -0.183 0.000 2.034 30 K HA -0.157 4.163 4.320 -0.000 0.000 0.214 30 K C -0.975 175.243 176.600 -0.637 0.000 1.051 30 K CA 1.762 57.758 56.287 -0.485 0.000 0.931 30 K CB -1.197 30.788 32.500 -0.859 0.000 0.715 30 K HN 0.262 nan 8.250 nan 0.000 0.446 31 P HA -0.178 nan 4.420 nan 0.000 0.218 31 P C 0.960 178.284 177.300 0.040 0.000 1.148 31 P CA 1.099 64.077 63.100 -0.203 0.000 0.822 31 P CB 0.006 31.693 31.700 -0.022 0.000 0.784 32 Y N 0.363 120.637 120.300 -0.044 0.000 2.220 32 Y HA -0.085 4.465 4.550 -0.000 0.000 0.291 32 Y C 1.942 177.852 175.900 0.017 0.000 1.129 32 Y CA 1.371 59.471 58.100 -0.001 0.000 1.161 32 Y CB -0.676 37.784 38.460 0.000 0.000 0.997 32 Y HN -0.135 nan 8.280 nan 0.000 0.522 33 N N -0.740 117.982 118.700 0.036 0.000 2.244 33 N HA -0.217 4.523 4.740 -0.000 0.000 0.183 33 N C 1.941 177.436 175.510 -0.025 0.000 1.016 33 N CA 1.425 54.477 53.050 0.003 0.000 0.866 33 N CB -0.725 37.797 38.487 0.058 0.000 0.980 33 N HN 0.549 nan 8.380 nan 0.000 0.430 34 H N 0.828 119.878 119.070 -0.033 0.000 2.321 34 H HA 0.003 4.559 4.556 0.000 0.000 0.300 34 H C 2.080 177.387 175.328 -0.034 0.000 1.087 34 H CA 1.021 57.098 56.048 0.049 0.000 1.319 34 H CB -0.098 29.819 29.762 0.258 0.000 1.379 34 H HN 0.160 nan 8.280 nan 0.000 0.501 35 I N 0.619 121.116 120.570 -0.122 0.000 2.546 35 I HA -0.191 3.979 4.170 -0.000 0.000 0.255 35 I C 2.215 178.164 176.117 -0.280 0.000 1.163 35 I CA 0.407 61.581 61.300 -0.209 0.000 1.457 35 I CB -0.064 37.840 38.000 -0.160 0.000 1.092 35 I HN 0.248 nan 8.210 nan 0.000 0.434 36 L N 0.300 121.314 121.223 -0.348 0.000 2.353 36 L HA -0.213 4.127 4.340 -0.000 0.000 0.220 36 L C 2.305 179.076 176.870 -0.165 0.000 1.133 36 L CA 0.897 55.572 54.840 -0.275 0.000 0.798 36 L CB -0.253 41.649 42.059 -0.261 0.000 0.922 36 L HN 0.364 nan 8.230 nan 0.000 0.445 37 L N -0.088 121.023 121.223 -0.187 0.000 2.141 37 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 37 L C 1.717 178.508 176.870 -0.132 0.000 1.094 37 L CA 0.716 55.464 54.840 -0.154 0.000 0.763 37 L CB -0.397 41.535 42.059 -0.212 0.000 0.908 37 L HN 0.340 nan 8.230 nan 0.000 0.437 46 N N 0.276 118.979 118.700 0.005 0.000 2.096 46 N HA -0.252 4.488 4.740 -0.000 0.000 0.195 46 N C 1.825 177.348 175.510 0.022 0.000 1.017 46 N CA 2.521 55.581 53.050 0.017 0.000 0.870 46 N CB -0.286 38.218 38.487 0.028 0.000 1.024 46 N HN 0.488 nan 8.380 nan 0.000 0.434 47 L N 0.488 121.723 121.223 0.020 0.000 2.079 47 L HA -0.048 4.292 4.340 -0.000 0.000 0.210 47 L C 1.759 178.647 176.870 0.029 0.000 1.081 47 L CA 1.486 56.349 54.840 0.037 0.000 0.752 47 L CB -0.459 41.623 42.059 0.039 0.000 0.896 47 L HN 0.341 nan 8.230 nan 0.000 0.433 48 I N -2.220 118.354 120.570 0.008 0.000 2.233 48 I HA -0.236 3.934 4.170 -0.000 0.000 0.243 48 I C 2.339 178.463 176.117 0.012 0.000 1.093 48 I CA 0.913 62.217 61.300 0.007 0.000 1.380 48 I CB -0.390 37.607 38.000 -0.005 0.000 1.067 48 I HN 0.034 nan 8.210 nan 0.000 0.413 49 V N 0.684 120.605 119.914 0.011 0.000 2.255 49 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 49 V C 2.606 178.708 176.094 0.013 0.000 1.051 49 V CA 1.760 64.067 62.300 0.012 0.000 1.018 49 V CB -0.660 31.170 31.823 0.012 0.000 0.641 49 V HN 0.445 nan 8.190 nan 0.000 0.445 50 Q N -0.402 119.410 119.800 0.019 0.000 2.002 50 Q HA -0.166 4.174 4.340 -0.000 0.000 0.204 50 Q C 2.213 178.223 176.000 0.016 0.000 0.988 50 Q CA 1.937 57.752 55.803 0.020 0.000 0.843 50 Q CB -0.630 28.127 28.738 0.032 0.000 0.908 50 Q HN 0.581 nan 8.270 nan 0.000 0.420 51 I N 1.272 121.858 120.570 0.026 0.000 2.502 51 I HA -0.277 3.893 4.170 -0.000 0.000 0.258 51 I C 2.197 178.317 176.117 0.005 0.000 1.172 51 I CA 0.802 62.114 61.300 0.021 0.000 1.430 51 I CB -0.447 37.579 38.000 0.042 0.000 1.086 51 I HN 0.360 nan 8.210 nan 0.000 0.440 52 N N 1.178 119.882 118.700 0.006 0.000 2.188 52 N HA -0.173 4.567 4.740 -0.000 0.000 0.184 52 N C 1.889 177.397 175.510 -0.004 0.000 1.018 52 N CA 0.609 53.660 53.050 0.002 0.000 0.858 52 N CB 0.089 38.579 38.487 0.004 0.000 0.989 52 N HN 0.277 nan 8.380 nan 0.000 0.426 53 R N 0.025 120.523 120.500 -0.005 0.000 2.198 53 R HA -0.181 4.159 4.340 -0.000 0.000 0.258 53 R C 1.932 178.223 176.300 -0.015 0.000 1.173 53 R CA 1.450 57.544 56.100 -0.009 0.000 0.991 53 R CB -0.170 30.123 30.300 -0.011 0.000 0.879 53 R HN 0.197 nan 8.270 nan 0.000 0.460 54 V N -0.435 119.467 119.914 -0.021 0.000 2.581 54 V HA -0.091 4.029 4.120 -0.000 0.000 0.240 54 V C 2.096 178.176 176.094 -0.022 0.000 1.054 54 V CA 0.917 63.200 62.300 -0.028 0.000 1.076 54 V CB -0.173 31.623 31.823 -0.046 0.000 0.748 54 V HN 0.165 nan 8.190 nan 0.000 0.474 55 M N -0.060 119.530 119.600 -0.017 0.000 2.159 55 M HA -0.048 4.432 4.480 -0.000 0.000 0.263 55 M C 1.127 177.423 176.300 -0.006 0.000 1.063 55 M CA 0.867 56.160 55.300 -0.011 0.000 1.110 55 M CB -1.551 31.045 32.600 -0.005 0.000 1.374 55 M HN 0.592 nan 8.290 nan 0.000 0.411 56 N N 1.739 120.436 118.700 -0.005 0.000 2.708 56 N HA -0.162 4.578 4.740 -0.000 0.000 0.255 56 N C -1.231 174.280 175.510 0.001 0.000 1.046 56 N CA 0.083 53.132 53.050 -0.002 0.000 0.715 56 N CB -0.715 37.770 38.487 -0.003 0.000 0.895 56 N HN 0.301 nan 8.380 nan 0.000 0.545 57 L N 1.635 122.860 121.223 0.003 0.000 2.334 57 L HA 0.496 4.836 4.340 -0.000 0.000 0.277 57 L C -1.364 175.509 176.870 0.006 0.000 1.075 57 L CA -1.423 53.420 54.840 0.006 0.000 0.804 57 L CB 0.855 42.919 42.059 0.008 0.000 1.174 57 L HN 0.141 nan 8.230 nan 0.000 0.438 58 P HA 0.067 nan 4.420 nan 0.000 0.271 58 P C -0.058 177.247 177.300 0.008 0.000 1.233 58 P CA -0.343 62.761 63.100 0.007 0.000 0.789 58 P CB 1.097 32.801 31.700 0.007 0.000 0.951 59 K N 0.633 121.037 120.400 0.007 0.000 2.026 59 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 59 K C 1.615 178.221 176.600 0.010 0.000 1.048 59 K CA 2.106 58.398 56.287 0.008 0.000 0.929 59 K CB -0.392 32.113 32.500 0.008 0.000 0.713 59 K HN 0.611 nan 8.250 nan 0.000 0.439 60 D N 0.365 120.770 120.400 0.009 0.000 2.219 60 D HA -0.219 4.421 4.640 -0.000 0.000 0.205 60 D C 1.846 178.153 176.300 0.011 0.000 0.970 60 D CA 1.158 55.164 54.000 0.010 0.000 0.851 60 D CB -0.241 40.564 40.800 0.009 0.000 0.943 60 D HN 0.277 nan 8.370 nan 0.000 0.488 61 Q N -0.455 119.352 119.800 0.012 0.000 2.096 61 Q HA -0.043 4.297 4.340 -0.000 0.000 0.197 61 Q C 2.259 178.268 176.000 0.014 0.000 0.964 61 Q CA 0.430 56.242 55.803 0.014 0.000 0.838 61 Q CB -0.122 28.624 28.738 0.014 0.000 0.906 61 Q HN 0.239 nan 8.270 nan 0.000 0.444 62 L N 0.621 121.852 121.223 0.012 0.000 2.079 62 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 62 L C 2.133 179.011 176.870 0.013 0.000 1.081 62 L CA 2.149 56.996 54.840 0.012 0.000 0.752 62 L CB -0.668 41.397 42.059 0.010 0.000 0.896 62 L HN 0.266 nan 8.230 nan 0.000 0.433 63 A N -0.661 122.167 122.820 0.014 0.000 2.015 63 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 63 A C 2.234 179.828 177.584 0.018 0.000 1.163 63 A CA 1.808 53.855 52.037 0.016 0.000 0.646 63 A CB -0.750 18.259 19.000 0.015 0.000 0.806 63 A HN 0.526 nan 8.150 nan 0.000 0.448 64 I N -0.880 119.701 120.570 0.018 0.000 2.233 64 I HA -0.162 4.008 4.170 -0.000 0.000 0.243 64 I C 2.318 178.450 176.117 0.024 0.000 1.093 64 I CA 0.766 62.078 61.300 0.019 0.000 1.380 64 I CB -0.280 37.731 38.000 0.018 0.000 1.067 64 I HN 0.127 nan 8.210 nan 0.000 0.413 65 V N 0.356 120.283 119.914 0.023 0.000 2.324 65 V HA -0.351 3.769 4.120 -0.000 0.000 0.250 65 V C 2.684 178.791 176.094 0.021 0.000 1.060 65 V CA 2.390 64.704 62.300 0.024 0.000 1.042 65 V CB -0.687 31.146 31.823 0.017 0.000 0.650 65 V HN 0.540 nan 8.190 nan 0.000 0.450 66 S N -0.610 115.101 115.700 0.017 0.000 2.359 66 S HA -0.310 4.160 4.470 -0.000 0.000 0.224 66 S C 2.011 176.629 174.600 0.030 0.000 1.035 66 S CA 2.196 60.406 58.200 0.016 0.000 1.018 66 S CB -0.280 62.929 63.200 0.015 0.000 0.876 66 S HN 0.734 nan 8.310 nan 0.000 0.448 67 Q N 0.196 120.016 119.800 0.034 0.000 2.124 67 Q HA 0.008 4.348 4.340 -0.000 0.000 0.202 67 Q C 2.253 178.284 176.000 0.051 0.000 0.977 67 Q CA 1.701 57.531 55.803 0.044 0.000 0.850 67 Q CB -0.322 28.436 28.738 0.032 0.000 0.901 67 Q HN 0.602 nan 8.270 nan 0.000 0.429 68 I N 0.010 120.610 120.570 0.050 0.000 2.142 68 I HA -0.265 3.905 4.170 -0.000 0.000 0.240 68 I C 2.091 178.256 176.117 0.080 0.000 1.078 68 I CA 1.006 62.352 61.300 0.076 0.000 1.343 68 I CB -0.222 37.835 38.000 0.095 0.000 1.046 68 I HN 0.045 nan 8.210 nan 0.000 0.405 69 V N 0.380 120.322 119.914 0.047 0.000 2.626 69 V HA -0.243 3.877 4.120 -0.000 0.000 0.252 69 V C 2.376 178.507 176.094 0.062 0.000 1.067 69 V CA 1.704 64.014 62.300 0.018 0.000 1.081 69 V CB -0.681 31.115 31.823 -0.044 0.000 0.686 69 V HN 0.465 nan 8.190 nan 0.000 0.468 70 E N 0.285 120.534 120.200 0.081 0.000 2.047 70 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 70 E C 2.259 178.977 176.600 0.198 0.000 0.987 70 E CA 1.174 57.656 56.400 0.136 0.000 0.799 70 E CB -0.093 29.681 29.700 0.122 0.000 0.752 70 E HN 0.542 nan 8.360 nan 0.000 0.449 71 L N 0.619 121.939 121.223 0.161 0.000 2.012 71 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 71 L C 2.542 179.504 176.870 0.154 0.000 1.073 71 L CA 1.014 55.934 54.840 0.133 0.000 0.748 71 L CB -0.282 41.773 42.059 -0.007 0.000 0.891 71 L HN 0.258 nan 8.230 nan 0.000 0.431 72 L N -1.571 119.744 121.223 0.153 0.000 2.056 72 L HA -0.248 4.092 4.340 -0.000 0.000 0.207 72 L C 2.664 179.648 176.870 0.189 0.000 1.078 72 L CA 1.246 56.197 54.840 0.185 0.000 0.749 72 L CB -0.854 41.243 42.059 0.065 0.000 0.901 72 L HN 0.402 nan 8.230 nan 0.000 0.433 73 H N 0.531 119.623 119.070 0.036 0.000 2.293 73 H HA -0.164 4.392 4.556 0.000 0.000 0.300 73 H C 1.972 177.323 175.328 0.038 0.000 1.082 73 H CA 1.790 57.839 56.048 0.002 0.000 1.308 73 H CB 0.310 30.047 29.762 -0.042 0.000 1.375 73 H HN 0.323 nan 8.280 nan 0.000 0.495 74 N N 0.285 118.971 118.700 -0.024 0.000 2.166 74 N HA -0.111 4.629 4.740 -0.000 0.000 0.186 74 N C 2.173 177.668 175.510 -0.025 0.000 1.019 74 N CA 1.049 54.034 53.050 -0.109 0.000 0.856 74 N CB -0.354 38.103 38.487 -0.049 0.000 0.993 74 N HN 0.236 nan 8.380 nan 0.000 0.426 75 S N 0.508 116.249 115.700 0.068 0.000 2.368 75 S HA -0.114 4.356 4.470 -0.000 0.000 0.225 75 S C 2.185 176.713 174.600 -0.120 0.000 1.030 75 S CA 1.442 59.596 58.200 -0.078 0.000 0.999 75 S CB -0.289 62.709 63.200 -0.337 0.000 0.844 75 S HN 0.607 nan 8.310 nan 0.000 0.459 76 S N 1.720 117.425 115.700 0.009 0.000 2.402 76 S HA 0.027 4.497 4.470 -0.000 0.000 0.229 76 S C 1.796 176.379 174.600 -0.029 0.000 1.021 76 S CA 0.761 58.999 58.200 0.064 0.000 0.974 76 S CB -0.624 62.643 63.200 0.111 0.000 0.800 76 S HN 0.452 nan 8.310 nan 0.000 0.484 77 L N 0.547 121.712 121.223 -0.097 0.000 2.072 77 L HA 0.067 4.407 4.340 -0.000 0.000 0.205 77 L C 2.641 179.483 176.870 -0.047 0.000 1.079 77 L CA 0.840 55.620 54.840 -0.099 0.000 0.752 77 L CB -0.715 41.235 42.059 -0.182 0.000 0.906 77 L HN 0.280 nan 8.230 nan 0.000 0.436 78 L N -0.276 120.924 121.223 -0.038 0.000 2.043 78 L HA -0.267 4.073 4.340 -0.000 0.000 0.212 78 L C 2.565 179.431 176.870 -0.007 0.000 1.075 78 L CA 1.153 56.000 54.840 0.011 0.000 0.752 78 L CB -0.423 41.652 42.059 0.027 0.000 0.891 78 L HN 0.260 nan 8.230 nan 0.000 0.432 79 I N -0.337 120.215 120.570 -0.029 0.000 2.286 79 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 79 I C 2.225 178.314 176.117 -0.047 0.000 1.104 79 I CA 1.484 62.766 61.300 -0.031 0.000 1.397 79 I CB -1.152 36.852 38.000 0.007 0.000 1.072 79 I HN 0.298 nan 8.210 nan 0.000 0.417 80 D N 1.130 121.508 120.400 -0.036 0.000 2.149 80 D HA -0.234 4.406 4.640 -0.000 0.000 0.198 80 D C 1.640 177.914 176.300 -0.044 0.000 0.990 80 D CA 1.406 55.384 54.000 -0.037 0.000 0.839 80 D CB 0.140 40.925 40.800 -0.026 0.000 0.948 80 D HN 0.180 nan 8.370 nan 0.000 0.460 81 D N -0.473 119.906 120.400 -0.034 0.000 2.219 81 D HA -0.076 4.564 4.640 -0.000 0.000 0.205 81 D C 2.138 178.338 176.300 -0.167 0.000 0.970 81 D CA 0.475 54.470 54.000 -0.010 0.000 0.851 81 D CB -0.047 40.813 40.800 0.099 0.000 0.943 81 D HN 0.405 nan 8.370 nan 0.000 0.488 82 I N 0.934 121.305 120.570 -0.330 0.000 2.233 82 I HA -0.196 3.973 4.170 -0.000 0.000 0.243 82 I C 2.198 178.162 176.117 -0.255 0.000 1.093 82 I CA 0.955 61.913 61.300 -0.570 0.000 1.380 82 I CB -0.097 37.691 38.000 -0.353 0.000 1.067 82 I HN -0.102 nan 8.210 nan 0.000 0.413 83 E N 0.590 120.706 120.200 -0.139 0.000 2.160 83 E HA -0.238 4.112 4.350 -0.000 0.000 0.195 83 E C 0.789 177.355 176.600 -0.057 0.000 0.991 83 E CA 1.282 57.638 56.400 -0.074 0.000 0.810 83 E CB -0.006 29.666 29.700 -0.045 0.000 0.742 83 E HN 0.447 nan 8.360 nan 0.000 0.466 84 D N -0.438 119.930 120.400 -0.053 0.000 2.363 84 D HA 0.018 4.658 4.640 -0.000 0.000 0.214 84 D C -0.208 176.086 176.300 -0.009 0.000 1.093 84 D CA -0.005 53.982 54.000 -0.022 0.000 0.837 84 D CB -0.243 40.553 40.800 -0.007 0.000 0.948 84 D HN 0.148 nan 8.370 nan 0.000 0.507 85 N N 0.193 118.882 118.700 -0.018 0.000 2.721 85 N HA -0.246 4.494 4.740 -0.000 0.000 0.249 85 N C -0.490 175.075 175.510 0.091 0.000 1.072 85 N CA 0.045 53.120 53.050 0.040 0.000 0.710 85 N CB -0.459 38.039 38.487 0.018 0.000 0.993 85 N HN 0.182 nan 8.380 nan 0.000 0.547 86 A N 0.744 123.637 122.820 0.122 0.000 2.366 86 A HA 0.359 4.679 4.320 -0.000 0.000 0.272 86 A C -0.881 176.751 177.584 0.079 0.000 1.135 86 A CA -0.981 51.107 52.037 0.085 0.000 0.804 86 A CB 0.624 19.655 19.000 0.052 0.000 1.064 86 A HN 0.325 nan 8.150 nan 0.000 0.499 87 P HA 0.127 nan 4.420 nan 0.000 0.234 87 P C -0.110 177.124 177.300 -0.110 0.000 1.175 87 P CA 0.674 63.725 63.100 -0.081 0.000 0.801 87 P CB 0.287 31.946 31.700 -0.069 0.000 0.891 88 L N -0.675 120.472 121.223 -0.126 0.000 2.409 88 L HA 0.642 4.982 4.340 -0.000 0.000 0.262 88 L C -0.278 176.528 176.870 -0.107 0.000 0.992 88 L CA -1.081 53.672 54.840 -0.146 0.000 0.817 88 L CB 2.649 44.533 42.059 -0.292 0.000 1.350 88 L HN -0.269 nan 8.230 nan 0.000 0.411 89 R N 2.083 122.542 120.500 -0.068 0.000 2.522 89 R HA 0.476 4.816 4.340 -0.000 0.000 0.283 89 R C -0.562 175.712 176.300 -0.044 0.000 1.074 89 R CA -0.576 55.496 56.100 -0.046 0.000 0.925 89 R CB 1.000 31.292 30.300 -0.014 0.000 1.205 89 R HN 0.511 nan 8.270 nan 0.000 0.436 90 R N 3.221 123.699 120.500 -0.037 0.000 3.641 90 R HA -0.201 4.139 4.340 -0.000 0.000 0.286 90 R C 0.510 176.795 176.300 -0.024 0.000 1.153 90 R CA 1.353 57.440 56.100 -0.023 0.000 0.775 90 R CB -1.781 28.502 30.300 -0.029 0.000 1.215 90 R HN 1.360 nan 8.270 nan 0.000 0.474 91 G N -1.138 107.640 108.800 -0.036 0.000 2.225 91 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.254 91 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.254 91 G C 0.043 174.929 174.900 -0.023 0.000 0.988 91 G CA 0.894 45.982 45.100 -0.019 0.000 0.625 91 G HN 0.511 nan 8.290 nan 0.000 0.527 92 Q N 0.443 120.225 119.800 -0.029 0.000 2.416 92 Q HA 0.700 5.040 4.340 -0.000 0.000 0.279 92 Q C 0.338 176.345 176.000 0.012 0.000 1.101 92 Q CA 0.095 55.897 55.803 -0.002 0.000 0.830 92 Q CB 1.055 29.796 28.738 0.004 0.000 1.402 92 Q HN 0.226 nan 8.270 nan 0.000 0.445 93 T N 1.988 116.558 114.554 0.027 0.000 2.933 93 T HA 0.133 4.482 4.350 -0.000 0.000 0.306 93 T C -0.085 174.639 174.700 0.041 0.000 1.045 93 T CA 0.671 62.761 62.100 -0.016 0.000 1.143 93 T CB -0.361 68.469 68.868 -0.063 0.000 1.003 93 T HN 0.717 nan 8.240 nan 0.000 0.540 94 T N 1.497 116.015 114.554 -0.060 0.000 2.926 94 T HA 0.107 4.457 4.350 -0.000 0.000 0.307 94 T C 1.582 176.233 174.700 -0.081 0.000 1.059 94 T CA -0.762 61.324 62.100 -0.023 0.000 1.122 94 T CB 0.675 69.512 68.868 -0.052 0.000 0.972 94 T HN 0.427 nan 8.240 nan 0.000 0.545 95 S N 1.378 117.137 115.700 0.099 0.000 2.383 95 S HA -0.180 4.290 4.470 -0.000 0.000 0.229 95 S C 1.772 176.421 174.600 0.082 0.000 1.030 95 S CA 1.731 59.995 58.200 0.106 0.000 1.002 95 S CB -0.749 62.638 63.200 0.311 0.000 0.829 95 S HN 1.062 nan 8.310 nan 0.000 0.467 96 H N 0.663 119.760 119.070 0.046 0.000 2.491 96 H HA 0.179 4.735 4.556 -0.000 0.000 0.290 96 H C 1.660 176.974 175.328 -0.024 0.000 1.050 96 H CA 0.882 56.951 56.048 0.035 0.000 1.309 96 H CB -0.440 29.339 29.762 0.028 0.000 1.392 96 H HN 0.287 nan 8.280 nan 0.000 0.554 97 L N -0.169 120.748 121.223 -0.511 0.000 2.313 97 L HA 0.041 4.381 4.340 -0.000 0.000 0.214 97 L C 1.755 178.446 176.870 -0.299 0.000 1.119 97 L CA 0.646 55.262 54.840 -0.373 0.000 0.809 97 L CB -0.074 41.748 42.059 -0.395 0.000 0.933 97 L HN 0.361 nan 8.230 nan 0.000 0.449 98 I N -1.745 118.584 120.570 -0.402 0.000 2.685 98 I HA -0.093 4.077 4.170 -0.000 0.000 0.251 98 I C 1.656 177.399 176.117 -0.623 0.000 1.102 98 I CA 0.899 61.829 61.300 -0.616 0.000 1.442 98 I CB 0.010 37.362 38.000 -1.079 0.000 1.194 98 I HN -0.013 nan 8.210 nan 0.000 0.448 99 F N 1.152 121.042 119.950 -0.100 0.000 2.754 99 F HA 0.392 4.919 4.527 0.000 0.000 0.297 99 F C 1.235 177.031 175.800 -0.007 0.000 1.122 99 F CA 0.327 58.301 58.000 -0.043 0.000 1.400 99 F CB -0.091 38.893 39.000 -0.027 0.000 1.117 99 F HN 0.109 nan 8.300 nan 0.000 0.587 100 G N 0.144 109.011 108.800 0.112 0.000 2.692 100 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.686 100 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.686 100 G C 0.321 175.311 174.900 0.150 0.000 1.243 100 G CA -0.630 44.534 45.100 0.106 0.000 0.782 100 G HN -0.113 nan 8.290 nan 0.000 0.625 101 V N 2.281 122.274 119.914 0.132 0.000 2.287 101 V HA -0.134 3.986 4.120 -0.000 0.000 0.248 101 V C 0.677 176.817 176.094 0.077 0.000 1.053 101 V CA 2.972 65.333 62.300 0.101 0.000 1.027 101 V CB -1.181 30.675 31.823 0.054 0.000 0.646 101 V HN 0.676 nan 8.190 nan 0.000 0.447 102 P HA -0.127 nan 4.420 nan 0.000 0.213 102 P C 2.094 179.432 177.300 0.062 0.000 1.170 102 P CA 1.896 65.030 63.100 0.057 0.000 0.902 102 P CB -0.121 31.609 31.700 0.050 0.000 0.789 103 S N -1.212 114.535 115.700 0.080 0.000 2.368 103 S HA -0.138 4.332 4.470 -0.000 0.000 0.225 103 S C 1.943 176.586 174.600 0.072 0.000 1.030 103 S CA 1.926 60.170 58.200 0.072 0.000 0.999 103 S CB -1.372 61.886 63.200 0.096 0.000 0.844 103 S HN 0.270 nan 8.310 nan 0.000 0.459 104 T N 2.413 117.031 114.554 0.106 0.000 2.708 104 T HA -0.009 4.341 4.350 -0.000 0.000 0.266 104 T C 1.734 176.473 174.700 0.064 0.000 1.037 104 T CA 1.210 63.373 62.100 0.105 0.000 1.146 104 T CB -0.389 68.575 68.868 0.160 0.000 0.865 104 T HN 0.312 nan 8.240 nan 0.000 0.435 105 I N 1.376 121.978 120.570 0.053 0.000 2.179 105 I HA -0.189 3.981 4.170 -0.000 0.000 0.242 105 I C 2.569 178.714 176.117 0.046 0.000 1.088 105 I CA 1.287 62.610 61.300 0.038 0.000 1.357 105 I CB -0.375 37.650 38.000 0.042 0.000 1.051 105 I HN 0.239 nan 8.210 nan 0.000 0.409 106 N N 0.223 118.954 118.700 0.052 0.000 2.120 106 N HA -0.165 4.575 4.740 -0.000 0.000 0.188 106 N C 1.711 177.267 175.510 0.077 0.000 1.024 106 N CA 1.917 55.001 53.050 0.057 0.000 0.852 106 N CB -0.008 38.496 38.487 0.028 0.000 1.003 106 N HN 0.155 nan 8.380 nan 0.000 0.424 107 T N -0.362 114.234 114.554 0.069 0.000 2.777 107 T HA -0.029 4.321 4.350 -0.000 0.000 0.266 107 T C 1.845 176.598 174.700 0.087 0.000 1.040 107 T CA 1.228 63.397 62.100 0.115 0.000 1.141 107 T CB -0.579 68.345 68.868 0.093 0.000 0.868 107 T HN 0.425 nan 8.240 nan 0.000 0.444 108 A N 2.017 124.841 122.820 0.008 0.000 1.902 108 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 108 A C 2.162 179.550 177.584 -0.328 0.000 1.181 108 A CA 1.804 53.749 52.037 -0.153 0.000 0.623 108 A CB -0.880 18.015 19.000 -0.176 0.000 0.818 108 A HN 0.603 nan 8.150 nan 0.000 0.443 109 N N -1.902 116.725 118.700 -0.122 0.000 2.120 109 N HA -0.210 4.530 4.740 -0.000 0.000 0.188 109 N C 1.763 177.390 175.510 0.195 0.000 1.024 109 N CA 1.475 54.542 53.050 0.029 0.000 0.852 109 N CB -0.297 38.311 38.487 0.202 0.000 1.003 109 N HN 0.602 nan 8.380 nan 0.000 0.424 110 Y N 1.791 122.128 120.300 0.061 0.000 2.165 110 Y HA -0.169 4.381 4.550 -0.000 0.000 0.286 110 Y C 2.153 178.074 175.900 0.037 0.000 1.155 110 Y CA 1.429 59.587 58.100 0.096 0.000 1.164 110 Y CB -0.211 38.252 38.460 0.004 0.000 0.978 110 Y HN 0.045 nan 8.280 nan 0.000 0.513 111 M N -1.281 118.207 119.600 -0.187 0.000 2.296 111 M HA -0.210 4.270 4.480 -0.000 0.000 0.265 111 M C 2.033 178.228 176.300 -0.175 0.000 1.064 111 M CA 1.206 56.295 55.300 -0.352 0.000 1.109 111 M CB -1.610 30.708 32.600 -0.470 0.000 1.396 111 M HN 0.437 nan 8.290 nan 0.000 0.430 112 Y N -0.930 119.257 120.300 -0.189 0.000 2.224 112 Y HA -0.231 4.319 4.550 -0.000 0.000 0.289 112 Y C 2.174 177.878 175.900 -0.327 0.000 1.146 112 Y CA 0.804 58.746 58.100 -0.263 0.000 1.182 112 Y CB -0.360 37.837 38.460 -0.438 0.000 0.983 112 Y HN 0.051 nan 8.280 nan 0.000 0.524 113 F N -0.674 119.361 119.950 0.142 0.000 2.367 113 F HA -0.113 4.414 4.527 -0.000 0.000 0.298 113 F C 2.184 177.930 175.800 -0.091 0.000 1.094 113 F CA 0.438 58.458 58.000 0.034 0.000 1.409 113 F CB -0.082 38.929 39.000 0.018 0.000 1.064 113 F HN -0.124 nan 8.300 nan 0.000 0.528 114 R N 0.481 120.919 120.500 -0.102 0.000 2.075 114 R HA -0.044 4.296 4.340 -0.000 0.000 0.232 114 R C 2.409 178.651 176.300 -0.095 0.000 1.126 114 R CA 1.186 57.171 56.100 -0.192 0.000 0.963 114 R CB -1.325 28.749 30.300 -0.376 0.000 0.858 114 R HN 0.292 nan 8.270 nan 0.000 0.435 115 A N 1.475 124.272 122.820 -0.038 0.000 1.883 115 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 115 A C 2.271 179.838 177.584 -0.027 0.000 1.186 115 A CA 1.710 53.779 52.037 0.055 0.000 0.624 115 A CB -0.564 18.568 19.000 0.219 0.000 0.822 115 A HN 0.295 nan 8.150 nan 0.000 0.444 116 M N -0.936 118.590 119.600 -0.124 0.000 2.149 116 M HA -0.273 4.207 4.480 -0.000 0.000 0.261 116 M C 2.376 178.496 176.300 -0.301 0.000 1.064 116 M CA 2.324 57.270 55.300 -0.591 0.000 1.102 116 M CB -0.257 32.106 32.600 -0.395 0.000 1.369 116 M HN 0.647 nan 8.290 nan 0.000 0.408 117 Q N 0.311 120.038 119.800 -0.122 0.000 2.096 117 Q HA -0.183 4.157 4.340 -0.000 0.000 0.204 117 Q C 1.936 177.900 176.000 -0.060 0.000 0.982 117 Q CA 1.587 57.350 55.803 -0.067 0.000 0.850 117 Q CB -0.190 28.520 28.738 -0.046 0.000 0.901 117 Q HN 0.606 nan 8.270 nan 0.000 0.422 118 L N -0.153 121.032 121.223 -0.064 0.000 2.261 118 L HA -0.182 4.158 4.340 -0.000 0.000 0.216 118 L C 2.212 179.069 176.870 -0.022 0.000 1.114 118 L CA 0.443 55.262 54.840 -0.034 0.000 0.777 118 L CB -0.314 41.733 42.059 -0.019 0.000 0.910 118 L HN 0.167 nan 8.230 nan 0.000 0.440 119 V N -0.347 119.528 119.914 -0.065 0.000 2.392 119 V HA -0.294 3.826 4.120 -0.000 0.000 0.249 119 V C 2.624 178.793 176.094 0.126 0.000 1.059 119 V CA 2.022 64.307 62.300 -0.025 0.000 1.051 119 V CB -0.757 30.960 31.823 -0.177 0.000 0.658 119 V HN 0.676 nan 8.190 nan 0.000 0.455 120 S N -0.399 115.401 115.700 0.165 0.000 2.474 120 S HA -0.224 4.246 4.470 -0.000 0.000 0.235 120 S C 1.758 176.368 174.600 0.017 0.000 0.997 120 S CA 1.246 59.519 58.200 0.122 0.000 0.949 120 S CB -0.435 62.740 63.200 -0.041 0.000 0.766 120 S HN 0.715 nan 8.310 nan 0.000 0.517 121 Q N 0.050 119.862 119.800 0.021 0.000 2.451 121 Q HA 0.282 4.622 4.340 -0.000 0.000 0.206 121 Q C 1.697 177.708 176.000 0.019 0.000 0.947 121 Q CA 0.386 56.193 55.803 0.005 0.000 0.937 121 Q CB -0.166 28.573 28.738 0.001 0.000 1.025 121 Q HN 0.592 nan 8.270 nan 0.000 0.511 122 L N -0.716 120.533 121.223 0.044 0.000 2.162 122 L HA 0.038 4.378 4.340 -0.000 0.000 0.205 122 L C 0.580 177.481 176.870 0.051 0.000 1.086 122 L CA 0.769 55.637 54.840 0.047 0.000 0.778 122 L CB 0.314 42.407 42.059 0.056 0.000 0.928 122 L HN 0.106 nan 8.230 nan 0.000 0.446 123 T N -3.774 110.824 114.554 0.073 0.000 2.711 123 T HA 0.290 4.640 4.350 -0.000 0.000 0.302 123 T C 0.291 174.992 174.700 0.002 0.000 1.373 123 T CA 0.038 62.170 62.100 0.053 0.000 1.000 123 T CB 1.808 70.730 68.868 0.089 0.000 1.483 123 T HN 0.024 nan 8.240 nan 0.000 0.499 124 T N -2.747 111.798 114.554 -0.015 0.000 2.992 124 T HA 0.277 4.627 4.350 -0.000 0.000 0.255 124 T C 0.277 174.964 174.700 -0.022 0.000 0.938 124 T CA -0.333 61.722 62.100 -0.075 0.000 0.895 124 T CB -0.184 68.643 68.868 -0.068 0.000 1.221 124 T HN 0.425 nan 8.240 nan 0.000 0.512 125 K N 2.791 123.205 120.400 0.024 0.000 2.320 125 K HA 0.044 4.364 4.320 -0.000 0.000 0.273 125 K C 0.935 177.587 176.600 0.088 0.000 1.146 125 K CA -0.127 56.185 56.287 0.043 0.000 1.144 125 K CB 0.515 33.042 32.500 0.045 0.000 0.878 125 K HN 0.280 nan 8.250 nan 0.000 0.458 126 E N 2.969 123.213 120.200 0.072 0.000 2.086 126 E HA -0.193 4.157 4.350 -0.000 0.000 0.200 126 E C -0.877 175.814 176.600 0.152 0.000 1.012 126 E CA 1.660 58.133 56.400 0.123 0.000 0.812 126 E CB -1.055 28.687 29.700 0.070 0.000 0.743 126 E HN 0.520 nan 8.360 nan 0.000 0.453 127 P HA -0.169 nan 4.420 nan 0.000 0.213 127 P C 1.797 179.166 177.300 0.116 0.000 1.170 127 P CA 0.899 64.044 63.100 0.076 0.000 0.902 127 P CB -0.140 31.586 31.700 0.043 0.000 0.789 128 L N -1.533 119.753 121.223 0.105 0.000 1.989 128 L HA -0.203 4.137 4.340 -0.000 0.000 0.211 128 L C 2.415 179.359 176.870 0.122 0.000 1.071 128 L CA 1.835 56.734 54.840 0.099 0.000 0.749 128 L CB -1.787 40.322 42.059 0.083 0.000 0.890 128 L HN -0.068 nan 8.230 nan 0.000 0.431 129 Y N -0.252 120.072 120.300 0.039 0.000 2.081 129 Y HA -0.365 4.185 4.550 -0.000 0.000 0.280 129 Y C 2.898 178.814 175.900 0.027 0.000 1.163 129 Y CA 2.439 60.552 58.100 0.022 0.000 1.135 129 Y CB -0.816 37.654 38.460 0.017 0.000 0.970 129 Y HN 0.489 nan 8.280 nan 0.000 0.498 130 H N 0.038 119.074 119.070 -0.056 0.000 2.390 130 H HA -0.167 4.389 4.556 0.000 0.000 0.298 130 H C 1.517 176.760 175.328 -0.142 0.000 1.106 130 H CA 2.009 57.983 56.048 -0.123 0.000 1.297 130 H CB -0.092 29.672 29.762 0.003 0.000 1.375 130 H HN 0.393 nan 8.280 nan 0.000 0.509 131 N N 0.470 119.173 118.700 0.005 0.000 2.216 131 N HA -0.060 4.680 4.740 -0.000 0.000 0.183 131 N C 2.376 177.823 175.510 -0.105 0.000 1.017 131 N CA 0.535 53.575 53.050 -0.017 0.000 0.861 131 N CB -0.354 38.164 38.487 0.051 0.000 0.986 131 N HN 0.346 nan 8.380 nan 0.000 0.428 132 L N 0.268 121.407 121.223 -0.140 0.000 2.046 132 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 132 L C 1.806 178.553 176.870 -0.206 0.000 1.077 132 L CA 0.687 55.443 54.840 -0.139 0.000 0.747 132 L CB -0.304 41.681 42.059 -0.124 0.000 0.896 132 L HN 0.137 nan 8.230 nan 0.000 0.432 133 I N -0.210 120.115 120.570 -0.409 0.000 2.315 133 I HA -0.218 3.952 4.170 -0.000 0.000 0.248 133 I C 2.508 178.497 176.117 -0.212 0.000 1.117 133 I CA 1.555 62.616 61.300 -0.397 0.000 1.404 133 I CB -1.235 36.404 38.000 -0.601 0.000 1.071 133 I HN 0.260 nan 8.210 nan 0.000 0.419 134 T N 1.397 115.796 114.554 -0.259 0.000 2.821 134 T HA -0.060 4.290 4.350 -0.000 0.000 0.267 134 T C 2.082 176.743 174.700 -0.065 0.000 1.046 134 T CA 1.032 63.031 62.100 -0.169 0.000 1.139 134 T CB -0.115 68.650 68.868 -0.172 0.000 0.871 134 T HN 0.210 nan 8.240 nan 0.000 0.454 135 I N 0.320 120.862 120.570 -0.046 0.000 2.163 135 I HA -0.160 4.010 4.170 -0.000 0.000 0.243 135 I C 2.132 178.257 176.117 0.014 0.000 1.085 135 I CA 1.541 62.833 61.300 -0.013 0.000 1.347 135 I CB -0.426 37.571 38.000 -0.004 0.000 1.044 135 I HN 0.187 nan 8.210 nan 0.000 0.408 136 F N 2.059 121.932 119.950 -0.128 0.000 2.075 136 F HA -0.298 4.229 4.527 -0.000 0.000 0.297 136 F C 2.437 178.155 175.800 -0.136 0.000 1.113 136 F CA 2.022 59.945 58.000 -0.129 0.000 1.218 136 F CB -0.332 38.583 39.000 -0.142 0.000 0.984 136 F HN 0.050 nan 8.300 nan 0.000 0.472 137 N N 0.652 119.454 118.700 0.170 0.000 2.142 137 N HA -0.186 4.554 4.740 -0.000 0.000 0.186 137 N C 1.766 177.233 175.510 -0.072 0.000 1.023 137 N CA 1.803 54.877 53.050 0.040 0.000 0.852 137 N CB -0.316 38.194 38.487 0.037 0.000 0.998 137 N HN 0.503 nan 8.380 nan 0.000 0.424 138 E N -0.050 120.114 120.200 -0.059 0.000 2.031 138 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 138 E C 1.476 178.026 176.600 -0.083 0.000 0.994 138 E CA 0.948 57.311 56.400 -0.061 0.000 0.800 138 E CB 0.021 29.696 29.700 -0.042 0.000 0.752 138 E HN 0.367 nan 8.360 nan 0.000 0.447 139 E N 0.367 120.502 120.200 -0.109 0.000 2.274 139 E HA -0.093 4.257 4.350 -0.000 0.000 0.194 139 E C 2.137 178.638 176.600 -0.166 0.000 0.996 139 E CA 0.421 56.748 56.400 -0.121 0.000 0.840 139 E CB 0.019 29.648 29.700 -0.119 0.000 0.772 139 E HN 0.306 nan 8.360 nan 0.000 0.491 140 L N 0.255 121.329 121.223 -0.249 0.000 2.156 140 L HA -0.041 4.299 4.340 -0.000 0.000 0.208 140 L C 2.386 179.211 176.870 -0.075 0.000 1.095 140 L CA 0.513 55.197 54.840 -0.260 0.000 0.770 140 L CB -0.146 41.609 42.059 -0.506 0.000 0.914 140 L HN 0.075 nan 8.230 nan 0.000 0.439 141 I N -0.123 120.382 120.570 -0.107 0.000 2.226 141 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 141 I C 2.130 178.238 176.117 -0.016 0.000 1.100 141 I CA 1.033 62.295 61.300 -0.063 0.000 1.374 141 I CB -0.282 37.676 38.000 -0.069 0.000 1.057 141 I HN 0.354 nan 8.210 nan 0.000 0.413 142 N N 0.771 119.446 118.700 -0.040 0.000 2.084 142 N HA -0.195 4.545 4.740 -0.000 0.000 0.190 142 N C 1.763 177.245 175.510 -0.047 0.000 1.030 142 N CA 1.173 54.199 53.050 -0.040 0.000 0.849 142 N CB -0.583 37.878 38.487 -0.044 0.000 1.012 142 N HN 0.201 nan 8.380 nan 0.000 0.423 143 L N 1.187 122.373 121.223 -0.061 0.000 2.042 143 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 143 L C 1.972 178.736 176.870 -0.176 0.000 1.076 143 L CA 1.842 56.612 54.840 -0.118 0.000 0.749 143 L CB -0.803 41.160 42.059 -0.161 0.000 0.893 143 L HN 0.325 nan 8.230 nan 0.000 0.432 144 H N -0.622 118.379 119.070 -0.115 0.000 2.428 144 H HA -0.024 4.532 4.556 -0.000 0.000 0.296 144 H C 2.320 177.595 175.328 -0.088 0.000 1.062 144 H CA 1.300 57.292 56.048 -0.093 0.000 1.350 144 H CB 0.191 29.894 29.762 -0.098 0.000 1.403 144 H HN 0.410 nan 8.280 nan 0.000 0.533 145 R N 0.116 120.617 120.500 0.001 0.000 2.066 145 R HA -0.079 4.261 4.340 -0.000 0.000 0.232 145 R C 2.717 178.951 176.300 -0.109 0.000 1.131 145 R CA 0.998 57.068 56.100 -0.050 0.000 0.955 145 R CB -0.450 29.823 30.300 -0.045 0.000 0.851 145 R HN 0.250 nan 8.270 nan 0.000 0.432 146 G N 0.605 109.337 108.800 -0.112 0.000 2.459 146 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.217 146 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.217 146 G C 1.372 176.166 174.900 -0.177 0.000 1.183 146 G CA 0.782 45.794 45.100 -0.148 0.000 0.776 146 G HN 0.256 nan 8.290 nan 0.000 0.552 147 Q N 0.333 120.041 119.800 -0.153 0.000 2.061 147 Q HA 0.019 4.359 4.340 -0.000 0.000 0.204 147 Q C 2.647 178.569 176.000 -0.130 0.000 0.984 147 Q CA 2.034 57.752 55.803 -0.141 0.000 0.846 147 Q CB -0.893 27.743 28.738 -0.170 0.000 0.902 147 Q HN 0.352 nan 8.270 nan 0.000 0.421 148 G N 0.161 108.892 108.800 -0.115 0.000 2.442 148 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.219 148 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.219 148 G C 1.294 176.094 174.900 -0.166 0.000 1.141 148 G CA 1.035 46.084 45.100 -0.084 0.000 0.763 148 G HN 0.361 nan 8.290 nan 0.000 0.554 149 L N -0.106 120.906 121.223 -0.351 0.000 2.044 149 L HA -0.011 4.329 4.340 -0.000 0.000 0.205 149 L C 2.570 178.940 176.870 -0.834 0.000 1.075 149 L CA 1.059 55.435 54.840 -0.773 0.000 0.747 149 L CB -0.451 40.970 42.059 -1.065 0.000 0.903 149 L HN 0.101 nan 8.230 nan 0.000 0.435 150 D N 0.721 120.827 120.400 -0.490 0.000 2.126 150 D HA -0.227 4.413 4.640 -0.000 0.000 0.190 150 D C 2.145 178.432 176.300 -0.021 0.000 1.001 150 D CA 1.629 55.536 54.000 -0.154 0.000 0.841 150 D CB -0.046 40.714 40.800 -0.066 0.000 0.949 150 D HN 0.241 nan 8.370 nan 0.000 0.446 151 I N -0.786 119.760 120.570 -0.040 0.000 2.202 151 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 151 I C 2.197 178.374 176.117 0.100 0.000 1.091 151 I CA 0.799 62.117 61.300 0.030 0.000 1.368 151 I CB -0.347 37.667 38.000 0.024 0.000 1.058 151 I HN 0.073 nan 8.210 nan 0.000 0.410 152 Y N 1.035 121.346 120.300 0.017 0.000 2.097 152 Y HA -0.299 4.251 4.550 0.000 0.000 0.282 152 Y C 2.346 178.464 175.900 0.364 0.000 1.152 152 Y CA 1.810 60.025 58.100 0.192 0.000 1.136 152 Y CB -0.280 38.173 38.460 -0.012 0.000 0.975 152 Y HN 0.111 nan 8.280 nan 0.000 0.498 153 W N 0.693 122.191 121.300 0.329 0.000 2.321 153 W HA -0.222 4.438 4.660 -0.000 0.000 0.306 153 W C 2.706 179.287 176.519 0.104 0.000 1.217 153 W CA 1.743 59.225 57.345 0.228 0.000 1.257 153 W CB -1.230 28.338 29.460 0.180 0.000 1.145 153 W HN 0.175 nan 8.180 nan 0.000 0.509 154 R N 0.508 121.194 120.500 0.309 0.000 2.062 154 R HA -0.126 4.214 4.340 -0.000 0.000 0.229 154 R C 1.377 177.678 176.300 0.001 0.000 1.128 154 R CA 1.921 58.103 56.100 0.136 0.000 0.960 154 R CB -0.450 29.911 30.300 0.102 0.000 0.855 154 R HN -0.079 nan 8.270 nan 0.000 0.432 155 D N -0.650 119.701 120.400 -0.081 0.000 2.347 155 D HA -0.043 4.597 4.640 -0.000 0.000 0.213 155 D C 0.476 176.363 176.300 -0.688 0.000 0.985 155 D CA 0.783 54.579 54.000 -0.340 0.000 0.879 155 D CB 0.174 40.742 40.800 -0.386 0.000 0.919 155 D HN 0.238 nan 8.370 nan 0.000 0.526 156 F N 0.003 119.825 119.950 -0.213 0.000 2.654 156 F HA 0.225 4.752 4.527 0.000 0.000 0.303 156 F C 0.541 176.310 175.800 -0.051 0.000 1.099 156 F CA -0.767 57.111 58.000 -0.204 0.000 1.270 156 F CB 0.224 38.945 39.000 -0.464 0.000 1.024 156 F HN -0.185 nan 8.300 nan 0.000 0.548 157 L N 4.010 125.265 121.223 0.053 0.000 2.514 157 L HA 0.090 4.430 4.340 -0.000 0.000 0.280 157 L C -1.467 175.421 176.870 0.030 0.000 1.223 157 L CA -0.820 54.054 54.840 0.057 0.000 0.864 157 L CB 0.259 42.330 42.059 0.021 0.000 1.118 157 L HN -0.107 nan 8.230 nan 0.000 0.494 158 P HA 0.053 nan 4.420 nan 0.000 0.254 158 P C 0.523 177.875 177.300 0.087 0.000 1.620 158 P CA -0.121 63.009 63.100 0.050 0.000 1.050 158 P CB 0.280 32.001 31.700 0.034 0.000 1.539 159 E N 0.735 121.018 120.200 0.138 0.000 2.130 159 E HA -0.116 4.234 4.350 -0.000 0.000 0.196 159 E C 0.026 176.714 176.600 0.148 0.000 0.998 159 E CA 0.956 57.456 56.400 0.166 0.000 0.806 159 E CB 0.022 29.875 29.700 0.256 0.000 0.738 159 E HN 0.334 nan 8.360 nan 0.000 0.459 160 I N 1.564 122.225 120.570 0.152 0.000 2.512 160 I HA 0.211 4.381 4.170 -0.000 0.000 0.287 160 I C -0.902 175.158 176.117 -0.094 0.000 1.069 160 I CA -0.727 60.607 61.300 0.057 0.000 1.056 160 I CB 2.092 40.181 38.000 0.149 0.000 1.229 160 I HN -0.053 nan 8.210 nan 0.000 0.429 161 I N 8.198 128.692 120.570 -0.128 0.000 2.306 161 I HA 0.319 4.489 4.170 -0.000 0.000 0.288 161 I C -1.956 173.979 176.117 -0.303 0.000 1.036 161 I CA -2.142 59.054 61.300 -0.174 0.000 1.221 161 I CB 0.708 38.677 38.000 -0.053 0.000 1.385 161 I HN 0.260 nan 8.210 nan 0.000 0.472 162 P HA 0.202 nan 4.420 nan 0.000 0.274 162 P C -0.102 177.005 177.300 -0.323 0.000 1.231 162 P CA -0.076 62.657 63.100 -0.611 0.000 0.790 162 P CB 0.851 31.863 31.700 -1.147 0.000 0.951 163 T N -2.256 112.164 114.554 -0.223 0.000 2.912 163 T HA 0.147 4.497 4.350 -0.000 0.000 0.280 163 T C 1.284 175.934 174.700 -0.085 0.000 0.989 163 T CA -0.535 61.483 62.100 -0.136 0.000 0.995 163 T CB 1.153 69.977 68.868 -0.073 0.000 1.077 163 T HN 0.482 nan 8.240 nan 0.000 0.531 164 Q N -0.072 119.678 119.800 -0.083 0.000 2.135 164 Q HA -0.224 4.116 4.340 -0.000 0.000 0.204 164 Q C 2.077 178.176 176.000 0.165 0.000 0.981 164 Q CA 2.027 57.815 55.803 -0.026 0.000 0.856 164 Q CB -0.119 28.603 28.738 -0.027 0.000 0.902 164 Q HN 0.919 nan 8.270 nan 0.000 0.425 165 E N -0.157 120.121 120.200 0.129 0.000 2.072 165 E HA -0.198 4.152 4.350 -0.000 0.000 0.191 165 E C 1.962 178.670 176.600 0.180 0.000 0.985 165 E CA 1.239 57.736 56.400 0.161 0.000 0.801 165 E CB -0.084 29.685 29.700 0.114 0.000 0.750 165 E HN 0.451 nan 8.360 nan 0.000 0.452 166 M N -0.269 119.419 119.600 0.145 0.000 2.279 166 M HA -0.155 4.325 4.480 -0.000 0.000 0.264 166 M C 2.107 178.635 176.300 0.379 0.000 1.062 166 M CA 1.303 56.732 55.300 0.215 0.000 1.099 166 M CB -0.294 32.360 32.600 0.091 0.000 1.394 166 M HN 0.256 nan 8.290 nan 0.000 0.426 167 Y N 1.010 121.433 120.300 0.207 0.000 2.263 167 Y HA -0.091 4.459 4.550 -0.000 0.000 0.292 167 Y C 1.836 177.901 175.900 0.275 0.000 1.130 167 Y CA 1.354 59.634 58.100 0.300 0.000 1.179 167 Y CB -0.040 38.520 38.460 0.166 0.000 0.998 167 Y HN 0.049 nan 8.280 nan 0.000 0.532 168 L N 0.173 121.588 121.223 0.319 0.000 2.093 168 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 168 L C 2.018 178.941 176.870 0.089 0.000 1.085 168 L CA 1.140 56.115 54.840 0.225 0.000 0.755 168 L CB -0.565 41.684 42.059 0.316 0.000 0.904 168 L HN 0.249 nan 8.230 nan 0.000 0.435 169 N N -0.306 118.465 118.700 0.118 0.000 2.142 169 N HA -0.183 4.557 4.740 -0.000 0.000 0.186 169 N C 1.815 177.341 175.510 0.027 0.000 1.023 169 N CA 1.088 54.186 53.050 0.081 0.000 0.852 169 N CB -0.256 38.297 38.487 0.110 0.000 0.998 169 N HN 0.204 nan 8.380 nan 0.000 0.424 170 M N 0.822 120.441 119.600 0.031 0.000 2.080 170 M HA -0.103 4.377 4.480 -0.000 0.000 0.260 170 M C 1.550 177.768 176.300 -0.137 0.000 1.068 170 M CA 1.340 56.591 55.300 -0.082 0.000 1.109 170 M CB -0.447 32.093 32.600 -0.100 0.000 1.342 170 M HN -0.096 nan 8.290 nan 0.000 0.405 171 V N 0.633 120.426 119.914 -0.202 0.000 2.427 171 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 171 V C 2.706 178.764 176.094 -0.060 0.000 1.051 171 V CA 1.321 63.519 62.300 -0.169 0.000 1.048 171 V CB -0.688 30.993 31.823 -0.236 0.000 0.666 171 V HN 0.467 nan 8.190 nan 0.000 0.456 172 M N -0.223 119.355 119.600 -0.036 0.000 2.149 172 M HA -0.155 4.325 4.480 -0.000 0.000 0.261 172 M C 2.079 178.370 176.300 -0.015 0.000 1.064 172 M CA 1.642 56.936 55.300 -0.010 0.000 1.102 172 M CB -1.288 31.317 32.600 0.009 0.000 1.369 172 M HN 0.449 nan 8.290 nan 0.000 0.408 173 N N 0.053 118.734 118.700 -0.032 0.000 2.083 173 N HA -0.142 4.598 4.740 -0.000 0.000 0.190 173 N C 1.707 177.189 175.510 -0.047 0.000 1.047 173 N CA 1.169 54.194 53.050 -0.041 0.000 0.845 173 N CB -0.296 38.157 38.487 -0.058 0.000 1.025 173 N HN 0.381 nan 8.380 nan 0.000 0.428 174 K N 0.511 120.874 120.400 -0.063 0.000 2.002 174 K HA -0.078 4.242 4.320 -0.000 0.000 0.209 174 K C 1.550 178.143 176.600 -0.012 0.000 1.048 174 K CA 1.750 58.000 56.287 -0.062 0.000 0.930 174 K CB -0.064 32.388 32.500 -0.079 0.000 0.714 174 K HN 0.081 nan 8.250 nan 0.000 0.438 175 T N -0.688 113.887 114.554 0.036 0.000 3.031 175 T HA 0.076 4.426 4.350 -0.000 0.000 0.254 175 T C 1.755 176.583 174.700 0.215 0.000 1.060 175 T CA 0.617 62.800 62.100 0.139 0.000 1.135 175 T CB 0.110 69.090 68.868 0.187 0.000 0.896 175 T HN 0.478 nan 8.240 nan 0.000 0.472 176 G N 1.371 110.239 108.800 0.114 0.000 2.432 176 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.219 176 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.219 176 G C 1.667 176.619 174.900 0.086 0.000 1.135 176 G CA 0.895 46.058 45.100 0.105 0.000 0.767 176 G HN 0.533 nan 8.290 nan 0.000 0.550 177 G N 1.104 109.917 108.800 0.023 0.000 2.586 177 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.218 177 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.218 177 G C 1.746 176.612 174.900 -0.057 0.000 1.216 177 G CA 0.930 46.010 45.100 -0.032 0.000 0.786 177 G HN 0.410 nan 8.290 nan 0.000 0.583 178 L N -0.967 120.200 121.223 -0.093 0.000 2.156 178 L HA 0.107 4.447 4.340 -0.000 0.000 0.208 178 L C 2.740 179.479 176.870 -0.220 0.000 1.095 178 L CA 0.456 55.185 54.840 -0.184 0.000 0.770 178 L CB -0.163 41.743 42.059 -0.254 0.000 0.914 178 L HN 0.194 nan 8.230 nan 0.000 0.439 179 F N -0.200 119.676 119.950 -0.123 0.000 2.146 179 F HA -0.174 4.353 4.527 -0.000 0.000 0.298 179 F C 2.694 178.440 175.800 -0.090 0.000 1.096 179 F CA 1.322 59.243 58.000 -0.131 0.000 1.275 179 F CB -0.303 38.604 39.000 -0.155 0.000 1.008 179 F HN -0.097 nan 8.300 nan 0.000 0.480 180 R N -0.070 120.495 120.500 0.109 0.000 2.092 180 R HA -0.122 4.218 4.340 -0.000 0.000 0.231 180 R C 2.273 178.576 176.300 0.005 0.000 1.119 180 R CA 1.134 57.261 56.100 0.046 0.000 0.970 180 R CB -0.770 29.546 30.300 0.026 0.000 0.864 180 R HN 0.321 nan 8.270 nan 0.000 0.440 181 L N 0.609 121.812 121.223 -0.033 0.000 2.012 181 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 181 L C 1.995 178.847 176.870 -0.031 0.000 1.073 181 L CA 1.742 56.550 54.840 -0.054 0.000 0.748 181 L CB -0.406 41.584 42.059 -0.114 0.000 0.891 181 L HN 0.171 nan 8.230 nan 0.000 0.431 182 T N 0.094 114.621 114.554 -0.044 0.000 2.674 182 T HA -0.235 4.115 4.350 -0.000 0.000 0.265 182 T C 1.710 176.410 174.700 0.001 0.000 1.039 182 T CA 1.759 63.841 62.100 -0.031 0.000 1.150 182 T CB -0.412 68.416 68.868 -0.066 0.000 0.864 182 T HN 0.300 nan 8.240 nan 0.000 0.427 183 L N 1.181 122.417 121.223 0.021 0.000 2.046 183 L HA -0.014 4.326 4.340 -0.000 0.000 0.208 183 L C 2.448 179.331 176.870 0.021 0.000 1.077 183 L CA 1.725 56.587 54.840 0.035 0.000 0.747 183 L CB -0.426 41.671 42.059 0.063 0.000 0.896 183 L HN 0.063 nan 8.230 nan 0.000 0.432 184 R N -0.866 119.644 120.500 0.016 0.000 2.115 184 R HA -0.085 4.255 4.340 -0.000 0.000 0.230 184 R C 2.281 178.586 176.300 0.009 0.000 1.111 184 R CA 1.480 57.587 56.100 0.011 0.000 0.976 184 R CB -0.430 29.874 30.300 0.006 0.000 0.870 184 R HN 0.402 nan 8.270 nan 0.000 0.445 185 L N 0.074 121.303 121.223 0.010 0.000 2.027 185 L HA -0.164 4.176 4.340 -0.000 0.000 0.206 185 L C 2.499 179.377 176.870 0.013 0.000 1.074 185 L CA 1.372 56.221 54.840 0.014 0.000 0.745 185 L CB -0.261 41.812 42.059 0.023 0.000 0.898 185 L HN 0.234 nan 8.230 nan 0.000 0.433 186 M N -0.851 118.756 119.600 0.012 0.000 2.117 186 M HA -0.216 4.264 4.480 -0.000 0.000 0.262 186 M C 2.126 178.430 176.300 0.007 0.000 1.065 186 M CA 1.708 57.014 55.300 0.010 0.000 1.114 186 M CB -0.417 32.189 32.600 0.010 0.000 1.361 186 M HN 0.198 nan 8.290 nan 0.000 0.408 187 E N 0.442 120.645 120.200 0.006 0.000 2.077 187 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 187 E C 2.044 178.646 176.600 0.005 0.000 0.989 187 E CA 1.331 57.732 56.400 0.001 0.000 0.800 187 E CB -0.140 29.558 29.700 -0.002 0.000 0.746 187 E HN 0.506 nan 8.360 nan 0.000 0.452 188 A N 0.640 123.465 122.820 0.008 0.000 2.067 188 A HA -0.082 4.238 4.320 -0.000 0.000 0.219 188 A C 2.018 179.611 177.584 0.015 0.000 1.158 188 A CA 0.796 52.840 52.037 0.012 0.000 0.661 188 A CB -0.249 18.759 19.000 0.012 0.000 0.801 188 A HN 0.141 nan 8.150 nan 0.000 0.452 189 L N -0.739 120.493 121.223 0.014 0.000 2.446 189 L HA 0.067 4.407 4.340 -0.000 0.000 0.219 189 L C 1.345 178.223 176.870 0.013 0.000 1.116 189 L CA 0.156 55.006 54.840 0.017 0.000 0.844 189 L CB -0.008 42.062 42.059 0.018 0.000 0.970 189 L HN 0.368 nan 8.230 nan 0.000 0.457 190 S N 0.798 116.503 115.700 0.008 0.000 2.548 190 S HA 0.158 4.628 4.470 -0.000 0.000 0.277 190 S C -1.120 173.483 174.600 0.005 0.000 1.315 190 S CA -1.282 56.920 58.200 0.004 0.000 1.050 190 S CB 0.843 64.043 63.200 -0.001 0.000 0.918 190 S HN 0.032 nan 8.310 nan 0.000 0.497 191 P HA 0.050 nan 4.420 nan 0.000 0.231 191 P C 0.177 177.478 177.300 0.002 0.000 1.158 191 P CA 0.393 63.496 63.100 0.004 0.000 0.763 191 P CB -0.153 31.549 31.700 0.004 0.000 0.805 198 S N -0.028 115.642 115.700 -0.051 0.000 2.584 198 S HA 0.230 4.700 4.470 -0.000 0.000 0.270 198 S C 1.178 175.684 174.600 -0.157 0.000 1.346 198 S CA -0.511 57.636 58.200 -0.088 0.000 1.018 198 S CB 0.095 63.304 63.200 0.015 0.000 0.899 198 S HN 0.475 nan 8.310 nan 0.000 0.542 199 L N 4.140 125.314 121.223 -0.082 0.000 2.667 199 L HA 0.139 4.479 4.340 -0.000 0.000 0.232 199 L C 1.696 178.645 176.870 0.131 0.000 1.138 199 L CA -0.078 54.771 54.840 0.014 0.000 0.921 199 L CB -0.012 42.064 42.059 0.028 0.000 1.180 199 L HN 0.527 nan 8.230 nan 0.000 0.487 200 V N 1.061 121.022 119.914 0.079 0.000 2.287 200 V HA -0.184 3.936 4.120 -0.000 0.000 0.248 200 V C -0.211 175.926 176.094 0.072 0.000 1.053 200 V CA 2.079 64.420 62.300 0.069 0.000 1.027 200 V CB -1.298 30.554 31.823 0.049 0.000 0.646 200 V HN 0.376 nan 8.190 nan 0.000 0.447 201 P HA -0.162 nan 4.420 nan 0.000 0.217 201 P C 1.699 179.052 177.300 0.089 0.000 1.150 201 P CA 1.313 64.466 63.100 0.088 0.000 0.832 201 P CB -0.121 31.648 31.700 0.116 0.000 0.787 202 F N -0.031 119.922 119.950 0.006 0.000 2.146 202 F HA -0.120 4.407 4.527 0.000 0.000 0.298 202 F C 1.894 177.662 175.800 -0.055 0.000 1.096 202 F CA 1.101 59.091 58.000 -0.015 0.000 1.275 202 F CB -0.785 38.211 39.000 -0.007 0.000 1.008 202 F HN -0.248 nan 8.300 nan 0.000 0.480 203 I N 0.968 121.437 120.570 -0.167 0.000 2.439 203 I HA -0.231 3.939 4.170 -0.000 0.000 0.251 203 I C 1.949 177.862 176.117 -0.341 0.000 1.139 203 I CA 1.378 62.500 61.300 -0.298 0.000 1.438 203 I CB -0.963 37.028 38.000 -0.014 0.000 1.085 203 I HN 0.204 nan 8.210 nan 0.000 0.427 204 N N -0.263 118.322 118.700 -0.191 0.000 2.058 204 N HA -0.214 4.526 4.740 -0.000 0.000 0.191 204 N C 1.791 177.174 175.510 -0.211 0.000 1.037 204 N CA 1.251 54.209 53.050 -0.152 0.000 0.848 204 N CB -0.219 38.232 38.487 -0.059 0.000 1.021 204 N HN 0.215 nan 8.380 nan 0.000 0.422 205 L N 1.139 122.230 121.223 -0.219 0.000 2.083 205 L HA -0.054 4.286 4.340 -0.000 0.000 0.209 205 L C 1.916 178.592 176.870 -0.324 0.000 1.083 205 L CA 1.184 55.898 54.840 -0.209 0.000 0.752 205 L CB -0.538 41.426 42.059 -0.159 0.000 0.899 205 L HN 0.205 nan 8.230 nan 0.000 0.433 206 L N -0.626 120.269 121.223 -0.547 0.000 2.191 206 L HA 0.027 4.367 4.340 -0.000 0.000 0.212 206 L C 2.135 178.613 176.870 -0.653 0.000 1.103 206 L CA 1.916 56.387 54.840 -0.616 0.000 0.769 206 L CB -1.099 40.452 42.059 -0.847 0.000 0.908 206 L HN 0.263 nan 8.230 nan 0.000 0.438 207 G N -0.698 107.656 108.800 -0.744 0.000 2.426 207 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.214 207 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.214 207 G C 1.599 176.375 174.900 -0.206 0.000 1.156 207 G CA 0.646 45.295 45.100 -0.753 0.000 0.802 207 G HN 0.422 nan 8.290 nan 0.000 0.534 208 I N 0.534 121.015 120.570 -0.148 0.000 2.286 208 I HA -0.134 4.036 4.170 -0.000 0.000 0.248 208 I C 2.589 178.709 176.117 0.004 0.000 1.115 208 I CA 0.820 62.108 61.300 -0.020 0.000 1.392 208 I CB -0.085 37.920 38.000 0.008 0.000 1.065 208 I HN 0.152 nan 8.210 nan 0.000 0.418 209 I N -0.559 119.978 120.570 -0.054 0.000 2.202 209 I HA -0.340 3.830 4.170 -0.000 0.000 0.242 209 I C 2.554 178.676 176.117 0.008 0.000 1.091 209 I CA 1.500 62.774 61.300 -0.043 0.000 1.368 209 I CB -0.386 37.562 38.000 -0.086 0.000 1.058 209 I HN 0.184 nan 8.210 nan 0.000 0.410 210 Y N 1.464 121.697 120.300 -0.111 0.000 2.128 210 Y HA -0.372 4.178 4.550 -0.000 0.000 0.284 210 Y C 2.728 178.656 175.900 0.046 0.000 1.154 210 Y CA 2.206 60.288 58.100 -0.029 0.000 1.149 210 Y CB -0.228 38.208 38.460 -0.039 0.000 0.976 210 Y HN 0.148 nan 8.280 nan 0.000 0.505 211 Q N 0.432 120.361 119.800 0.215 0.000 2.079 211 Q HA -0.128 4.212 4.340 -0.000 0.000 0.200 211 Q C 2.086 178.174 176.000 0.147 0.000 0.974 211 Q CA 2.190 58.106 55.803 0.189 0.000 0.840 211 Q CB -0.506 28.350 28.738 0.196 0.000 0.898 211 Q HN 0.653 nan 8.270 nan 0.000 0.430 212 I N -0.097 120.535 120.570 0.104 0.000 2.286 212 I HA -0.253 3.917 4.170 -0.000 0.000 0.248 212 I C 2.561 178.696 176.117 0.029 0.000 1.115 212 I CA 1.254 62.576 61.300 0.036 0.000 1.392 212 I CB -0.359 37.513 38.000 -0.213 0.000 1.065 212 I HN 0.235 nan 8.210 nan 0.000 0.418 213 R N 1.093 121.582 120.500 -0.018 0.000 2.081 213 R HA -0.238 4.102 4.340 -0.000 0.000 0.235 213 R C 2.006 178.323 176.300 0.029 0.000 1.131 213 R CA 2.194 58.289 56.100 -0.008 0.000 0.960 213 R CB -0.248 29.999 30.300 -0.088 0.000 0.856 213 R HN 0.299 nan 8.270 nan 0.000 0.436 214 D N 0.407 120.781 120.400 -0.042 0.000 2.104 214 D HA -0.187 4.453 4.640 -0.000 0.000 0.194 214 D C 1.224 177.561 176.300 0.061 0.000 0.994 214 D CA 1.850 55.835 54.000 -0.025 0.000 0.830 214 D CB -0.216 40.567 40.800 -0.029 0.000 0.959 214 D HN 0.200 nan 8.370 nan 0.000 0.452 215 D N -1.046 119.421 120.400 0.113 0.000 2.092 215 D HA -0.197 4.443 4.640 -0.000 0.000 0.193 215 D C 1.789 178.167 176.300 0.130 0.000 0.994 215 D CA 1.014 55.097 54.000 0.139 0.000 0.828 215 D CB -0.709 40.214 40.800 0.204 0.000 0.963 215 D HN 0.363 nan 8.370 nan 0.000 0.450 216 Y N 1.240 121.554 120.300 0.023 0.000 2.089 216 Y HA -0.160 4.390 4.550 0.000 0.000 0.282 216 Y C 2.192 178.098 175.900 0.010 0.000 1.139 216 Y CA 1.462 59.569 58.100 0.012 0.000 1.123 216 Y CB -0.485 37.969 38.460 -0.010 0.000 0.980 216 Y HN -0.080 nan 8.280 nan 0.000 0.493 217 L N 0.691 121.967 121.223 0.089 0.000 2.131 217 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 217 L C 2.515 179.366 176.870 -0.032 0.000 1.092 217 L CA 1.513 56.349 54.840 -0.007 0.000 0.759 217 L CB -0.813 41.288 42.059 0.069 0.000 0.903 217 L HN 0.435 nan 8.230 nan 0.000 0.435 218 N N 0.829 119.525 118.700 -0.006 0.000 2.149 218 N HA -0.184 4.556 4.740 -0.000 0.000 0.188 218 N C 1.798 177.291 175.510 -0.029 0.000 1.019 218 N CA 1.412 54.464 53.050 0.004 0.000 0.857 218 N CB 0.134 38.623 38.487 0.005 0.000 0.997 218 N HN 0.374 nan 8.380 nan 0.000 0.426 219 L N 0.021 121.189 121.223 -0.092 0.000 2.168 219 L HA 0.029 4.369 4.340 -0.000 0.000 0.203 219 L C 2.493 179.305 176.870 -0.097 0.000 1.078 219 L CA 0.497 55.276 54.840 -0.103 0.000 0.780 219 L CB -0.350 41.629 42.059 -0.133 0.000 0.939 219 L HN -0.007 nan 8.230 nan 0.000 0.451 220 K N 0.947 121.183 120.400 -0.274 0.000 2.097 220 K HA -0.165 4.155 4.320 -0.000 0.000 0.206 220 K C 1.409 177.955 176.600 -0.090 0.000 1.049 220 K CA 1.520 57.642 56.287 -0.276 0.000 0.933 220 K CB -0.157 31.992 32.500 -0.584 0.000 0.717 220 K HN 0.157 nan 8.250 nan 0.000 0.442 221 D N -0.975 119.406 120.400 -0.031 0.000 2.309 221 D HA -0.109 4.531 4.640 -0.000 0.000 0.212 221 D C 1.206 177.550 176.300 0.073 0.000 0.968 221 D CA 0.687 54.704 54.000 0.028 0.000 0.882 221 D CB -0.035 40.800 40.800 0.060 0.000 0.918 221 D HN 0.175 nan 8.370 nan 0.000 0.503 222 F N 0.803 120.713 119.950 -0.067 0.000 2.179 222 F HA 0.003 4.529 4.527 -0.000 0.000 0.292 222 F C 2.300 178.059 175.800 -0.069 0.000 1.089 222 F CA 0.868 58.830 58.000 -0.064 0.000 1.295 222 F CB -0.066 38.906 39.000 -0.046 0.000 1.041 222 F HN -0.183 nan 8.300 nan 0.000 0.487 223 Q N -0.376 119.496 119.800 0.119 0.000 2.181 223 Q HA -0.265 4.075 4.340 -0.000 0.000 0.205 223 Q C 2.014 177.987 176.000 -0.046 0.000 0.980 223 Q CA 1.929 57.745 55.803 0.021 0.000 0.862 223 Q CB -0.143 28.588 28.738 -0.012 0.000 0.905 223 Q HN 0.435 nan 8.270 nan 0.000 0.429 224 M N -0.904 118.665 119.600 -0.052 0.000 2.325 224 M HA 0.118 4.598 4.480 -0.000 0.000 0.265 224 M C 0.522 176.766 176.300 -0.092 0.000 1.094 224 M CA 0.834 56.100 55.300 -0.057 0.000 1.161 224 M CB 0.493 33.071 32.600 -0.036 0.000 1.358 224 M HN 0.040 nan 8.290 nan 0.000 0.446 231 A N 1.099 123.721 122.820 -0.331 0.000 2.704 231 A HA -0.325 3.995 4.320 -0.000 0.000 0.299 231 A C 1.408 178.820 177.584 -0.286 0.000 1.507 231 A CA 1.330 53.045 52.037 -0.537 0.000 0.776 231 A CB -1.907 16.351 19.000 -1.237 0.000 1.027 231 A HN 0.444 nan 8.150 nan 0.000 0.475 232 E N 0.443 120.588 120.200 -0.091 0.000 2.160 232 E HA -0.162 4.188 4.350 -0.000 0.000 0.195 232 E C 1.249 177.815 176.600 -0.057 0.000 0.991 232 E CA 1.797 58.166 56.400 -0.051 0.000 0.810 232 E CB -0.155 29.523 29.700 -0.037 0.000 0.742 232 E HN 0.712 nan 8.360 nan 0.000 0.466 233 D N -0.465 119.902 120.400 -0.054 0.000 2.221 233 D HA -0.141 4.499 4.640 -0.000 0.000 0.204 233 D C 1.798 178.071 176.300 -0.044 0.000 0.982 233 D CA 0.803 54.786 54.000 -0.029 0.000 0.857 233 D CB -0.115 40.680 40.800 -0.010 0.000 0.934 233 D HN 0.345 nan 8.370 nan 0.000 0.475 234 I N 0.263 120.780 120.570 -0.089 0.000 2.353 234 I HA -0.182 3.988 4.170 -0.000 0.000 0.248 234 I C 2.090 178.169 176.117 -0.065 0.000 1.119 234 I CA 0.905 62.153 61.300 -0.087 0.000 1.417 234 I CB -0.174 37.746 38.000 -0.134 0.000 1.078 234 I HN -0.065 nan 8.210 nan 0.000 0.421 235 T N -0.138 114.376 114.554 -0.065 0.000 2.867 235 T HA -0.202 4.148 4.350 -0.000 0.000 0.268 235 T C 1.780 176.463 174.700 -0.028 0.000 1.057 235 T CA 1.231 63.308 62.100 -0.039 0.000 1.136 235 T CB -0.172 68.680 68.868 -0.027 0.000 0.874 235 T HN 0.423 nan 8.240 nan 0.000 0.466 236 E N 0.563 120.748 120.200 -0.025 0.000 2.152 236 E HA 0.014 4.364 4.350 -0.000 0.000 0.192 236 E C 1.450 178.042 176.600 -0.013 0.000 0.983 236 E CA 0.674 57.065 56.400 -0.014 0.000 0.818 236 E CB -0.166 29.532 29.700 -0.004 0.000 0.758 236 E HN 0.504 nan 8.360 nan 0.000 0.467 237 G N 1.962 110.753 108.800 -0.014 0.000 2.132 237 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.228 237 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.228 237 G C 0.041 174.952 174.900 0.018 0.000 1.000 237 G CA 0.389 45.483 45.100 -0.011 0.000 0.693 237 G HN 0.295 nan 8.290 nan 0.000 0.515 238 K N 0.262 120.681 120.400 0.031 0.000 2.401 238 K HA 0.326 4.646 4.320 -0.000 0.000 0.278 238 K C 0.710 177.368 176.600 0.097 0.000 1.018 238 K CA -0.625 55.708 56.287 0.076 0.000 0.981 238 K CB 0.091 32.637 32.500 0.076 0.000 0.933 238 K HN 0.022 nan 8.250 nan 0.000 0.477 239 L N 5.213 126.538 121.223 0.170 0.000 2.423 239 L HA 0.063 4.403 4.340 -0.000 0.000 0.249 239 L C 0.529 177.536 176.870 0.229 0.000 1.276 239 L CA 0.364 55.309 54.840 0.175 0.000 1.199 239 L CB -1.053 41.162 42.059 0.259 0.000 1.407 239 L HN 0.689 nan 8.230 nan 0.000 0.410 240 S N -0.288 115.495 115.700 0.138 0.000 2.617 240 S HA 0.124 4.594 4.470 -0.000 0.000 0.259 240 S C 1.246 175.804 174.600 -0.069 0.000 1.301 240 S CA -0.367 57.928 58.200 0.159 0.000 0.984 240 S CB 0.708 63.974 63.200 0.111 0.000 0.954 240 S HN 0.365 nan 8.310 nan 0.000 0.572 241 F N 2.352 122.093 119.950 -0.347 0.000 2.095 241 F HA 0.084 4.611 4.527 -0.000 0.000 0.298 241 F C -1.074 174.538 175.800 -0.315 0.000 1.104 241 F CA 1.401 58.985 58.000 -0.693 0.000 1.232 241 F CB -1.331 37.343 39.000 -0.542 0.000 0.987 241 F HN 0.464 nan 8.300 nan 0.000 0.475 242 P HA -0.156 nan 4.420 nan 0.000 0.219 242 P C 2.072 179.314 177.300 -0.098 0.000 1.150 242 P CA 1.318 64.415 63.100 -0.005 0.000 0.814 242 P CB -0.076 31.668 31.700 0.073 0.000 0.787 243 I N -0.870 119.639 120.570 -0.102 0.000 2.252 243 I HA -0.151 4.019 4.170 -0.000 0.000 0.245 243 I C 2.220 178.237 176.117 -0.167 0.000 1.102 243 I CA 1.441 62.678 61.300 -0.104 0.000 1.385 243 I CB -1.180 36.782 38.000 -0.064 0.000 1.064 243 I HN -0.135 nan 8.210 nan 0.000 0.414 244 V N 0.830 120.589 119.914 -0.258 0.000 2.332 244 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 244 V C 2.629 178.505 176.094 -0.362 0.000 1.055 244 V CA 2.086 64.192 62.300 -0.322 0.000 1.038 244 V CB -1.064 30.494 31.823 -0.442 0.000 0.651 244 V HN 0.506 nan 8.190 nan 0.000 0.450 245 H N 0.874 119.617 119.070 -0.545 0.000 2.321 245 H HA -0.136 4.420 4.556 -0.000 0.000 0.300 245 H C 2.244 177.404 175.328 -0.281 0.000 1.087 245 H CA 2.072 57.808 56.048 -0.520 0.000 1.319 245 H CB -0.055 29.292 29.762 -0.691 0.000 1.379 245 H HN 0.366 nan 8.280 nan 0.000 0.501 246 A N 1.393 124.134 122.820 -0.132 0.000 1.908 246 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 246 A C 2.909 180.463 177.584 -0.049 0.000 1.181 246 A CA 1.364 53.360 52.037 -0.069 0.000 0.627 246 A CB -0.867 18.111 19.000 -0.037 0.000 0.818 246 A HN 0.449 nan 8.150 nan 0.000 0.445 247 L N -0.500 120.666 121.223 -0.095 0.000 2.156 247 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 247 L C 2.218 179.121 176.870 0.054 0.000 1.095 247 L CA 0.934 55.755 54.840 -0.033 0.000 0.770 247 L CB -0.428 41.560 42.059 -0.118 0.000 0.914 247 L HN 0.434 nan 8.230 nan 0.000 0.439 248 N N -0.485 118.154 118.700 -0.101 0.000 2.333 248 N HA -0.132 4.608 4.740 -0.000 0.000 0.178 248 N C 1.784 177.211 175.510 -0.138 0.000 1.018 248 N CA 0.896 53.869 53.050 -0.129 0.000 0.882 248 N CB -0.020 38.347 38.487 -0.200 0.000 0.984 248 N HN 0.194 nan 8.380 nan 0.000 0.434 249 F N 2.657 122.384 119.950 -0.373 0.000 2.075 249 F HA -0.229 4.298 4.527 -0.000 0.000 0.297 249 F C 2.661 178.366 175.800 -0.158 0.000 1.113 249 F CA 1.995 59.794 58.000 -0.334 0.000 1.218 249 F CB -0.673 38.053 39.000 -0.455 0.000 0.984 249 F HN 0.031 nan 8.300 nan 0.000 0.472 250 T N -1.657 112.995 114.554 0.163 0.000 2.746 250 T HA -0.239 4.111 4.350 -0.000 0.000 0.267 250 T C 1.932 176.592 174.700 -0.067 0.000 1.039 250 T CA 1.542 63.705 62.100 0.104 0.000 1.142 250 T CB -0.485 68.518 68.868 0.224 0.000 0.866 250 T HN 0.137 nan 8.240 nan 0.000 0.444 251 K N 1.462 121.798 120.400 -0.107 0.000 2.097 251 K HA 0.021 4.341 4.320 -0.000 0.000 0.205 251 K C 2.266 178.727 176.600 -0.231 0.000 1.050 251 K CA 1.673 57.789 56.287 -0.286 0.000 0.938 251 K CB -1.143 31.154 32.500 -0.339 0.000 0.718 251 K HN 0.410 nan 8.250 nan 0.000 0.442 252 T N 0.776 115.186 114.554 -0.239 0.000 2.995 252 T HA 0.037 4.387 4.350 -0.000 0.000 0.269 252 T C 1.017 175.541 174.700 -0.293 0.000 1.091 252 T CA 0.793 62.742 62.100 -0.252 0.000 1.128 252 T CB 0.046 68.758 68.868 -0.261 0.000 0.891 252 T HN 0.092 nan 8.240 nan 0.000 0.492 253 K N 0.470 120.646 120.400 -0.373 0.000 2.397 253 K HA 0.293 4.613 4.320 -0.000 0.000 0.202 253 K C 1.376 177.858 176.600 -0.196 0.000 1.022 253 K CA 0.186 56.267 56.287 -0.344 0.000 1.141 253 K CB 0.403 32.579 32.500 -0.542 0.000 0.857 253 K HN 0.379 nan 8.250 nan 0.000 0.514 254 G N 2.073 110.773 108.800 -0.167 0.000 2.168 254 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.257 254 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.257 254 G C 0.035 174.890 174.900 -0.074 0.000 0.997 254 G CA 0.146 45.178 45.100 -0.114 0.000 0.708 254 G HN 0.452 nan 8.290 nan 0.000 0.520 255 Q N 0.570 120.335 119.800 -0.058 0.000 3.026 255 Q HA 0.283 4.623 4.340 -0.000 0.000 0.258 255 Q C 1.715 177.734 176.000 0.032 0.000 1.388 255 Q CA 0.343 56.150 55.803 0.007 0.000 1.000 255 Q CB -0.008 28.765 28.738 0.058 0.000 1.634 255 Q HN 0.442 nan 8.270 nan 0.000 0.571 256 T N 0.631 115.188 114.554 0.006 0.000 2.652 256 T HA -0.238 4.112 4.350 -0.000 0.000 0.267 256 T C 1.619 176.358 174.700 0.066 0.000 1.039 256 T CA 1.694 63.807 62.100 0.021 0.000 1.153 256 T CB 0.057 68.921 68.868 -0.006 0.000 0.863 256 T HN 0.513 nan 8.240 nan 0.000 0.428 257 E N 1.012 121.240 120.200 0.046 0.000 2.058 257 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 257 E C 2.295 178.929 176.600 0.057 0.000 0.997 257 E CA 1.483 57.910 56.400 0.045 0.000 0.801 257 E CB -0.201 29.518 29.700 0.032 0.000 0.746 257 E HN 0.448 nan 8.360 nan 0.000 0.450 258 Q N -1.108 118.734 119.800 0.069 0.000 2.050 258 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 258 Q C 2.067 178.110 176.000 0.072 0.000 0.980 258 Q CA 1.836 57.681 55.803 0.070 0.000 0.840 258 Q CB -0.490 28.302 28.738 0.091 0.000 0.898 258 Q HN 0.505 nan 8.270 nan 0.000 0.424 259 H N 0.546 119.621 119.070 0.008 0.000 2.289 259 H HA -0.107 4.449 4.556 -0.000 0.000 0.296 259 H C 1.449 176.771 175.328 -0.010 0.000 1.091 259 H CA 2.225 58.269 56.048 -0.007 0.000 1.274 259 H CB -0.124 29.626 29.762 -0.020 0.000 1.364 259 H HN 0.331 nan 8.280 nan 0.000 0.490 260 N N -0.772 117.976 118.700 0.080 0.000 2.166 260 N HA -0.166 4.574 4.740 -0.000 0.000 0.186 260 N C 1.773 177.267 175.510 -0.028 0.000 1.019 260 N CA 0.915 53.976 53.050 0.019 0.000 0.856 260 N CB -0.018 38.502 38.487 0.055 0.000 0.993 260 N HN 0.418 nan 8.380 nan 0.000 0.426 261 E N 1.490 121.683 120.200 -0.012 0.000 2.106 261 E HA -0.048 4.302 4.350 -0.000 0.000 0.192 261 E C 1.726 178.303 176.600 -0.038 0.000 0.984 261 E CA 0.806 57.197 56.400 -0.015 0.000 0.806 261 E CB -0.079 29.623 29.700 0.004 0.000 0.750 261 E HN 0.326 nan 8.360 nan 0.000 0.458 262 I N 0.142 120.674 120.570 -0.063 0.000 2.252 262 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 262 I C 2.243 178.296 176.117 -0.107 0.000 1.102 262 I CA 0.818 62.066 61.300 -0.085 0.000 1.385 262 I CB -0.223 37.709 38.000 -0.114 0.000 1.064 262 I HN 0.169 nan 8.210 nan 0.000 0.414 263 L N 0.162 121.295 121.223 -0.149 0.000 2.017 263 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 263 L C 2.805 179.633 176.870 -0.071 0.000 1.073 263 L CA 1.443 56.206 54.840 -0.127 0.000 0.745 263 L CB -0.602 41.372 42.059 -0.142 0.000 0.894 263 L HN 0.225 nan 8.230 nan 0.000 0.432 264 R N 0.496 120.964 120.500 -0.053 0.000 2.081 264 R HA -0.173 4.167 4.340 -0.000 0.000 0.235 264 R C 2.287 178.568 176.300 -0.032 0.000 1.131 264 R CA 1.536 57.616 56.100 -0.034 0.000 0.960 264 R CB -0.212 30.076 30.300 -0.021 0.000 0.856 264 R HN 0.307 nan 8.270 nan 0.000 0.436 265 I N 0.714 121.264 120.570 -0.034 0.000 2.252 265 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 265 I C 2.180 178.275 176.117 -0.036 0.000 1.102 265 I CA 1.014 62.296 61.300 -0.029 0.000 1.385 265 I CB -0.162 37.822 38.000 -0.027 0.000 1.064 265 I HN 0.213 nan 8.210 nan 0.000 0.414 266 L N 0.171 121.367 121.223 -0.044 0.000 2.013 266 L HA -0.265 4.075 4.340 -0.000 0.000 0.212 266 L C 2.446 179.293 176.870 -0.039 0.000 1.073 266 L CA 1.523 56.337 54.840 -0.042 0.000 0.753 266 L CB -0.589 41.443 42.059 -0.045 0.000 0.890 266 L HN 0.286 nan 8.230 nan 0.000 0.432 267 L N -0.736 120.462 121.223 -0.041 0.000 2.291 267 L HA -0.166 4.174 4.340 -0.000 0.000 0.214 267 L C 2.339 179.187 176.870 -0.037 0.000 1.120 267 L CA 0.584 55.398 54.840 -0.042 0.000 0.799 267 L CB -0.271 41.763 42.059 -0.041 0.000 0.925 267 L HN 0.297 nan 8.230 nan 0.000 0.446 268 L N -0.729 120.475 121.223 -0.031 0.000 2.275 268 L HA -0.067 4.273 4.340 -0.000 0.000 0.215 268 L C 0.720 177.576 176.870 -0.024 0.000 1.119 268 L CA 0.078 54.904 54.840 -0.024 0.000 0.790 268 L CB -0.226 41.822 42.059 -0.018 0.000 0.919 268 L HN 0.246 nan 8.230 nan 0.000 0.443 269 R N 0.284 120.768 120.500 -0.028 0.000 3.333 269 R HA -0.157 4.183 4.340 -0.000 0.000 0.256 269 R C 0.265 176.554 176.300 -0.017 0.000 1.010 269 R CA 0.762 56.847 56.100 -0.026 0.000 0.680 269 R CB -3.066 27.218 30.300 -0.027 0.000 1.102 269 R HN 0.252 nan 8.270 nan 0.000 0.440 270 T N -1.317 113.227 114.554 -0.017 0.000 2.909 270 T HA 0.363 4.713 4.350 -0.000 0.000 0.289 270 T C 1.055 175.754 174.700 -0.002 0.000 1.005 270 T CA -0.003 62.093 62.100 -0.007 0.000 1.084 270 T CB 0.946 69.811 68.868 -0.005 0.000 0.975 270 T HN 0.255 nan 8.240 nan 0.000 0.509 271 S N 2.598 118.306 115.700 0.014 0.000 2.540 271 S HA 0.125 4.595 4.470 -0.000 0.000 0.218 271 S C 0.385 175.015 174.600 0.050 0.000 0.977 271 S CA -0.426 57.794 58.200 0.034 0.000 0.918 271 S CB 0.009 63.236 63.200 0.045 0.000 0.806 271 S HN 0.803 nan 8.310 nan 0.000 0.496 272 D N 2.726 123.149 120.400 0.038 0.000 2.401 272 D HA -0.001 4.639 4.640 -0.000 0.000 0.254 272 D C 1.155 177.504 176.300 0.083 0.000 1.192 272 D CA 0.156 54.187 54.000 0.051 0.000 0.885 272 D CB 0.880 41.701 40.800 0.035 0.000 1.147 272 D HN 0.344 nan 8.370 nan 0.000 0.478 273 K N 3.376 123.850 120.400 0.123 0.000 2.147 273 K HA -0.151 4.169 4.320 -0.000 0.000 0.205 273 K C 0.786 177.503 176.600 0.195 0.000 1.049 273 K CA 1.106 57.530 56.287 0.229 0.000 0.936 273 K CB 0.216 32.828 32.500 0.187 0.000 0.722 273 K HN 0.318 nan 8.250 nan 0.000 0.446 274 D N 1.024 121.486 120.400 0.104 0.000 2.194 274 D HA -0.008 4.632 4.640 -0.000 0.000 0.204 274 D C 2.064 178.410 176.300 0.077 0.000 0.964 274 D CA 0.918 54.967 54.000 0.082 0.000 0.846 274 D CB 0.058 40.886 40.800 0.046 0.000 0.962 274 D HN 0.304 nan 8.370 nan 0.000 0.490 275 I N 1.250 121.857 120.570 0.061 0.000 2.315 275 I HA -0.206 3.964 4.170 -0.000 0.000 0.248 275 I C 2.326 178.465 176.117 0.037 0.000 1.117 275 I CA 0.964 62.287 61.300 0.039 0.000 1.404 275 I CB -0.055 37.958 38.000 0.022 0.000 1.071 275 I HN -0.131 nan 8.210 nan 0.000 0.419 276 K N 0.316 120.743 120.400 0.045 0.000 2.097 276 K HA -0.164 4.156 4.320 -0.000 0.000 0.205 276 K C 2.066 178.703 176.600 0.061 0.000 1.050 276 K CA 1.104 57.386 56.287 -0.010 0.000 0.938 276 K CB -0.154 32.257 32.500 -0.148 0.000 0.718 276 K HN 0.138 nan 8.250 nan 0.000 0.442 277 L N 1.962 123.290 121.223 0.175 0.000 2.093 277 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 277 L C 2.330 179.264 176.870 0.106 0.000 1.085 277 L CA 1.640 56.593 54.840 0.189 0.000 0.755 277 L CB -0.329 41.840 42.059 0.182 0.000 0.904 277 L HN 0.040 nan 8.230 nan 0.000 0.435 278 K N -0.792 119.655 120.400 0.079 0.000 2.044 278 K HA -0.252 4.068 4.320 -0.000 0.000 0.210 278 K C 2.137 178.768 176.600 0.052 0.000 1.049 278 K CA 1.990 58.315 56.287 0.064 0.000 0.927 278 K CB -0.357 32.170 32.500 0.046 0.000 0.713 278 K HN 0.244 nan 8.250 nan 0.000 0.443 279 L N 1.709 122.949 121.223 0.029 0.000 2.017 279 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 279 L C 2.059 178.929 176.870 0.001 0.000 1.073 279 L CA 1.552 56.395 54.840 0.006 0.000 0.745 279 L CB -0.379 41.668 42.059 -0.020 0.000 0.894 279 L HN 0.276 nan 8.230 nan 0.000 0.432 280 I N -0.676 119.897 120.570 0.005 0.000 2.208 280 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 280 I C 2.414 178.521 176.117 -0.017 0.000 1.097 280 I CA 1.041 62.335 61.300 -0.010 0.000 1.363 280 I CB -0.451 37.565 38.000 0.026 0.000 1.051 280 I HN 0.384 nan 8.210 nan 0.000 0.413 281 Q N 0.331 120.157 119.800 0.042 0.000 2.167 281 Q HA -0.090 4.250 4.340 -0.000 0.000 0.202 281 Q C 2.286 178.351 176.000 0.109 0.000 0.970 281 Q CA 1.398 57.255 55.803 0.091 0.000 0.855 281 Q CB -0.251 28.631 28.738 0.240 0.000 0.911 281 Q HN 0.587 nan 8.270 nan 0.000 0.438 282 I N 0.410 121.027 120.570 0.078 0.000 2.226 282 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 282 I C 2.169 178.291 176.117 0.008 0.000 1.100 282 I CA 0.901 62.243 61.300 0.069 0.000 1.374 282 I CB -0.224 37.802 38.000 0.044 0.000 1.057 282 I HN 0.149 nan 8.210 nan 0.000 0.413 283 L N 0.111 121.314 121.223 -0.034 0.000 2.083 283 L HA -0.221 4.119 4.340 -0.000 0.000 0.209 283 L C 2.531 179.320 176.870 -0.137 0.000 1.083 283 L CA 1.236 56.030 54.840 -0.076 0.000 0.752 283 L CB -0.566 41.451 42.059 -0.069 0.000 0.899 283 L HN 0.269 nan 8.230 nan 0.000 0.433 284 E N 0.503 120.581 120.200 -0.203 0.000 2.015 284 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 284 E C 1.848 178.157 176.600 -0.485 0.000 0.991 284 E CA 1.831 57.970 56.400 -0.434 0.000 0.802 284 E CB -0.141 29.119 29.700 -0.734 0.000 0.759 284 E HN 0.412 nan 8.360 nan 0.000 0.447 285 F N -0.423 119.519 119.950 -0.014 0.000 2.622 285 F HA 0.191 4.718 4.527 -0.000 0.000 0.288 285 F C 2.124 177.919 175.800 -0.008 0.000 1.120 285 F CA 0.526 58.522 58.000 -0.007 0.000 1.423 285 F CB 0.198 39.201 39.000 0.005 0.000 1.127 285 F HN 0.096 nan 8.300 nan 0.000 0.588 286 D N 0.134 120.625 120.400 0.152 0.000 2.216 286 D HA -0.097 4.543 4.640 -0.000 0.000 0.208 286 D C 1.821 178.132 176.300 0.019 0.000 0.960 286 D CA 1.904 55.971 54.000 0.111 0.000 0.861 286 D CB 0.283 41.152 40.800 0.115 0.000 0.985 286 D HN 0.340 nan 8.370 nan 0.000 0.493 287 T N -2.933 111.535 114.554 -0.144 0.000 2.971 287 T HA 0.101 4.451 4.350 -0.000 0.000 0.252 287 T C 0.759 175.100 174.700 -0.598 0.000 1.022 287 T CA -0.005 61.757 62.100 -0.563 0.000 0.980 287 T CB 0.359 69.013 68.868 -0.357 0.000 1.044 287 T HN 0.014 nan 8.240 nan 0.000 0.501 288 N N 0.863 119.394 118.700 -0.282 0.000 2.828 288 N HA -0.176 4.564 4.740 -0.000 0.000 0.248 288 N C 0.999 176.373 175.510 -0.227 0.000 1.044 288 N CA 1.035 53.960 53.050 -0.208 0.000 0.851 288 N CB -1.998 36.393 38.487 -0.161 0.000 1.136 288 N HN 0.487 nan 8.380 nan 0.000 0.572 289 S N 0.485 116.032 115.700 -0.254 0.000 2.402 289 S HA -0.050 4.419 4.470 -0.000 0.000 0.233 289 S C 2.054 176.599 174.600 -0.092 0.000 1.030 289 S CA 1.035 59.058 58.200 -0.295 0.000 1.003 289 S CB 0.041 63.191 63.200 -0.083 0.000 0.813 289 S HN 0.396 nan 8.310 nan 0.000 0.477 290 L N 0.926 122.124 121.223 -0.041 0.000 2.044 290 L HA -0.067 4.273 4.340 -0.000 0.000 0.205 290 L C 2.899 179.854 176.870 0.142 0.000 1.075 290 L CA 1.177 56.072 54.840 0.090 0.000 0.747 290 L CB -0.919 41.145 42.059 0.009 0.000 0.903 290 L HN 0.326 nan 8.230 nan 0.000 0.435 291 A N -0.279 122.563 122.820 0.037 0.000 1.883 291 A HA -0.316 4.004 4.320 -0.000 0.000 0.217 291 A C 2.240 179.837 177.584 0.021 0.000 1.186 291 A CA 1.889 53.940 52.037 0.024 0.000 0.624 291 A CB -1.086 17.913 19.000 -0.002 0.000 0.822 291 A HN 0.491 nan 8.150 nan 0.000 0.444 292 Y N 1.171 121.396 120.300 -0.126 0.000 2.165 292 Y HA -0.216 4.334 4.550 0.000 0.000 0.286 292 Y C 2.629 178.532 175.900 0.005 0.000 1.155 292 Y CA 2.414 60.440 58.100 -0.124 0.000 1.164 292 Y CB -0.625 37.569 38.460 -0.445 0.000 0.978 292 Y HN 0.309 nan 8.280 nan 0.000 0.513 293 T N 0.454 115.120 114.554 0.188 0.000 2.812 293 T HA -0.167 4.183 4.350 -0.000 0.000 0.264 293 T C 1.863 176.474 174.700 -0.149 0.000 1.042 293 T CA 1.600 63.792 62.100 0.152 0.000 1.140 293 T CB -0.251 68.799 68.868 0.304 0.000 0.870 293 T HN 0.320 nan 8.240 nan 0.000 0.445 294 K N 1.352 121.615 120.400 -0.229 0.000 2.057 294 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 294 K C 2.266 178.714 176.600 -0.254 0.000 1.049 294 K CA 1.340 57.366 56.287 -0.434 0.000 0.931 294 K CB -0.220 32.110 32.500 -0.283 0.000 0.714 294 K HN 0.311 nan 8.250 nan 0.000 0.440 295 N N -0.321 118.275 118.700 -0.175 0.000 2.106 295 N HA -0.189 4.551 4.740 -0.000 0.000 0.188 295 N C 1.914 177.310 175.510 -0.190 0.000 1.029 295 N CA 1.105 54.054 53.050 -0.168 0.000 0.848 295 N CB -0.160 38.229 38.487 -0.163 0.000 1.007 295 N HN 0.176 nan 8.380 nan 0.000 0.423 296 F N 1.993 121.715 119.950 -0.381 0.000 2.120 296 F HA -0.145 4.382 4.527 0.000 0.000 0.300 296 F C 2.216 177.830 175.800 -0.311 0.000 1.095 296 F CA 1.305 59.083 58.000 -0.371 0.000 1.249 296 F CB -0.212 38.530 39.000 -0.430 0.000 0.995 296 F HN 0.052 nan 8.300 nan 0.000 0.480 297 I N 0.006 120.518 120.570 -0.098 0.000 2.179 297 I HA -0.365 3.805 4.170 -0.000 0.000 0.242 297 I C 2.080 178.090 176.117 -0.177 0.000 1.088 297 I CA 1.894 63.102 61.300 -0.153 0.000 1.357 297 I CB -0.722 37.140 38.000 -0.229 0.000 1.051 297 I HN 0.215 nan 8.210 nan 0.000 0.409 298 N N 0.263 118.853 118.700 -0.183 0.000 2.036 298 N HA -0.260 4.480 4.740 -0.000 0.000 0.195 298 N C 1.848 177.258 175.510 -0.165 0.000 1.037 298 N CA 1.341 54.299 53.050 -0.154 0.000 0.855 298 N CB -0.112 38.292 38.487 -0.138 0.000 1.033 298 N HN 0.410 nan 8.380 nan 0.000 0.423 299 Q N 0.590 120.259 119.800 -0.220 0.000 2.096 299 Q HA -0.155 4.185 4.340 -0.000 0.000 0.204 299 Q C 2.199 178.056 176.000 -0.239 0.000 0.982 299 Q CA 1.095 56.754 55.803 -0.241 0.000 0.850 299 Q CB -0.222 28.316 28.738 -0.335 0.000 0.901 299 Q HN 0.465 nan 8.270 nan 0.000 0.422 300 L N -0.098 120.954 121.223 -0.285 0.000 2.056 300 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 300 L C 2.357 179.149 176.870 -0.131 0.000 1.078 300 L CA 0.641 55.352 54.840 -0.214 0.000 0.749 300 L CB -0.443 41.499 42.059 -0.195 0.000 0.901 300 L HN 0.075 nan 8.230 nan 0.000 0.433 301 V N 0.190 120.033 119.914 -0.118 0.000 2.594 301 V HA -0.235 3.884 4.120 -0.000 0.000 0.253 301 V C 2.182 178.243 176.094 -0.056 0.000 1.069 301 V CA 1.493 63.748 62.300 -0.074 0.000 1.082 301 V CB -0.665 31.115 31.823 -0.070 0.000 0.680 301 V HN 0.479 nan 8.190 nan 0.000 0.469 302 N N 0.125 118.778 118.700 -0.078 0.000 2.188 302 N HA -0.093 4.647 4.740 -0.000 0.000 0.184 302 N C 1.700 177.184 175.510 -0.044 0.000 1.018 302 N CA 1.337 54.350 53.050 -0.062 0.000 0.858 302 N CB -0.356 38.083 38.487 -0.080 0.000 0.989 302 N HN 0.423 nan 8.380 nan 0.000 0.426 303 M N -0.161 119.406 119.600 -0.055 0.000 2.623 303 M HA -0.052 4.428 4.480 -0.000 0.000 0.258 303 M C 1.235 177.542 176.300 0.012 0.000 1.067 303 M CA 0.953 56.234 55.300 -0.031 0.000 1.068 303 M CB -0.066 32.505 32.600 -0.048 0.000 1.409 303 M HN 0.123 nan 8.290 nan 0.000 0.504 304 I N -1.347 119.238 120.570 0.025 0.000 3.790 304 I HA 0.005 4.175 4.170 -0.000 0.000 0.305 304 I C 0.944 177.086 176.117 0.041 0.000 1.253 304 I CA 0.183 61.529 61.300 0.076 0.000 1.355 304 I CB 0.286 38.367 38.000 0.134 0.000 1.137 304 I HN 0.134 nan 8.210 nan 0.000 0.435 305 K N 0.000 120.409 120.400 0.014 0.000 2.780 305 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 305 K CA 0.000 56.289 56.287 0.003 0.000 0.838 305 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 305 K HN 0.000 nan 8.250 nan 0.000 0.543