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 2e8w_1_B DATA FIRST_RESID 4 DATA SEQUENCE NKMEAKIDEL INNDPVWSSQ NESLISKPYN HILLKPGKNF RLNLIVQINR DATA SEQUENCE VMNLPKDQLA IVSQIVELLH NSSLLIDDIE DNAPLRRGQT TSHLIFGVPS DATA SEQUENCE TINTANYMYF RAMQLVSQLT TKEPLYHNLI TIFNEELINL HRGQGLDIYW DATA SEQUENCE RDFLPEIIPT QEMYLNMVMN KTGGLFRLTL RLMEALSPSS HHGHSLVPFI DATA SEQUENCE NLLGIIYQIR DDYLNLKDFQ MSXXXXFAED ITEGKLSFPI VHALNFTKTK DATA SEQUENCE GQTEQHNEIL RILLLRTSDK DIKLKLIQIL EFDTNSLAYT KNFINQLVNM DATA SEQUENCE IKNDNENKYL P 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 0.000 0.000 1.280 4 N CA 0.000 53.050 53.050 0.000 0.000 0.885 4 N CB 0.000 38.487 38.487 0.000 0.000 1.341 5 K N 0.747 121.147 120.400 0.000 0.000 2.288 5 K HA 0.098 4.417 4.320 -0.000 0.000 0.201 5 K C 1.709 178.309 176.600 0.001 0.000 1.048 5 K CA 0.864 57.151 56.287 0.000 0.000 0.956 5 K CB 0.125 32.625 32.500 0.000 0.000 0.746 5 K HN 0.168 nan 8.250 nan 0.000 0.461 6 M N 0.834 120.435 119.600 0.001 0.000 2.193 6 M HA -0.107 4.372 4.480 -0.000 0.000 0.265 6 M C 1.191 177.491 176.300 0.001 0.000 1.071 6 M CA 1.747 57.048 55.300 0.001 0.000 1.140 6 M CB -0.143 32.458 32.600 0.001 0.000 1.369 6 M HN 0.131 nan 8.290 nan 0.000 0.423 7 E N 0.344 120.544 120.200 0.001 0.000 2.153 7 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 7 E C 1.979 178.580 176.600 0.001 0.000 0.988 7 E CA 1.201 57.602 56.400 0.001 0.000 0.811 7 E CB -0.097 29.604 29.700 0.001 0.000 0.746 7 E HN 0.639 nan 8.360 nan 0.000 0.466 8 A N 1.819 124.640 122.820 0.001 0.000 1.873 8 A HA -0.191 4.129 4.320 -0.000 0.000 0.215 8 A C 1.970 179.555 177.584 0.002 0.000 1.186 8 A CA 1.197 53.235 52.037 0.001 0.000 0.616 8 A CB -0.199 18.801 19.000 0.001 0.000 0.823 8 A HN 0.009 nan 8.150 nan 0.000 0.442 9 K N -0.314 120.087 120.400 0.002 0.000 2.057 9 K HA -0.105 4.214 4.320 -0.000 0.000 0.207 9 K C 1.851 178.454 176.600 0.004 0.000 1.049 9 K CA 1.320 57.609 56.287 0.003 0.000 0.931 9 K CB -0.422 32.080 32.500 0.003 0.000 0.714 9 K HN 0.429 nan 8.250 nan 0.000 0.440 10 I N 1.540 122.112 120.570 0.003 0.000 2.226 10 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 10 I C 2.201 178.320 176.117 0.003 0.000 1.100 10 I CA 1.498 62.800 61.300 0.003 0.000 1.374 10 I CB -1.157 36.844 38.000 0.003 0.000 1.057 10 I HN 0.239 nan 8.210 nan 0.000 0.413 11 D N 0.866 121.267 120.400 0.002 0.000 2.123 11 D HA -0.272 4.368 4.640 -0.000 0.000 0.196 11 D C 2.204 178.506 176.300 0.003 0.000 0.992 11 D CA 1.508 55.509 54.000 0.002 0.000 0.833 11 D CB 0.082 40.882 40.800 0.001 0.000 0.954 11 D HN 0.402 nan 8.370 nan 0.000 0.455 12 E N -0.725 119.477 120.200 0.003 0.000 2.051 12 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 12 E C 2.100 178.704 176.600 0.006 0.000 0.991 12 E CA 0.710 57.113 56.400 0.004 0.000 0.799 12 E CB -0.193 29.509 29.700 0.005 0.000 0.748 12 E HN 0.286 nan 8.360 nan 0.000 0.449 13 L N 1.616 122.843 121.223 0.007 0.000 1.970 13 L HA -0.175 4.164 4.340 -0.000 0.000 0.212 13 L C 2.438 179.314 176.870 0.009 0.000 1.071 13 L CA 2.026 56.872 54.840 0.010 0.000 0.751 13 L CB -0.631 41.434 42.059 0.010 0.000 0.889 13 L HN 0.474 nan 8.230 nan 0.000 0.432 14 I N -3.544 117.030 120.570 0.006 0.000 3.001 14 I HA -0.094 4.076 4.170 -0.000 0.000 0.268 14 I C 1.234 177.353 176.117 0.002 0.000 1.267 14 I CA 1.121 62.423 61.300 0.003 0.000 1.472 14 I CB -0.573 37.428 38.000 0.001 0.000 1.089 14 I HN 0.269 nan 8.210 nan 0.000 0.468 15 N N 1.405 120.107 118.700 0.003 0.000 2.280 15 N HA 0.162 4.902 4.740 -0.000 0.000 0.192 15 N C -0.229 175.284 175.510 0.004 0.000 1.109 15 N CA 0.123 53.174 53.050 0.002 0.000 0.855 15 N CB 0.166 38.655 38.487 0.002 0.000 0.974 15 N HN 0.476 nan 8.380 nan 0.000 0.482 16 N N 0.537 119.241 118.700 0.007 0.000 2.457 16 N HA 0.186 4.926 4.740 -0.000 0.000 0.290 16 N C -0.785 174.733 175.510 0.012 0.000 1.232 16 N CA -0.427 52.629 53.050 0.010 0.000 0.852 16 N CB 1.622 40.117 38.487 0.014 0.000 1.313 16 N HN -0.082 nan 8.380 nan 0.000 0.522 17 D N 1.173 121.583 120.400 0.016 0.000 2.368 17 D HA 0.159 4.799 4.640 -0.000 0.000 0.240 17 D C -1.816 174.502 176.300 0.031 0.000 1.169 17 D CA -0.409 53.602 54.000 0.018 0.000 0.906 17 D CB 0.190 41.003 40.800 0.022 0.000 1.187 17 D HN 0.280 nan 8.370 nan 0.000 0.435 18 P HA -0.002 nan 4.420 nan 0.000 0.266 18 P C -0.289 177.070 177.300 0.097 0.000 1.195 18 P CA -0.207 62.924 63.100 0.051 0.000 0.768 18 P CB 0.547 32.265 31.700 0.031 0.000 0.838 19 V N 4.436 124.416 119.914 0.111 0.000 2.614 19 V HA 0.179 4.298 4.120 -0.000 0.000 0.291 19 V C 0.145 176.402 176.094 0.270 0.000 1.049 19 V CA 0.109 62.489 62.300 0.135 0.000 1.038 19 V CB 0.503 32.372 31.823 0.077 0.000 0.980 19 V HN 0.683 nan 8.190 nan 0.000 0.481 20 W N 4.984 126.280 121.300 -0.006 0.000 3.216 20 W HA 0.449 5.109 4.660 -0.001 0.000 0.335 20 W C -0.192 176.326 176.519 -0.002 0.000 1.077 20 W CA -0.609 56.731 57.345 -0.007 0.000 1.252 20 W CB 2.175 31.634 29.460 -0.001 0.000 1.312 20 W HN 0.715 nan 8.180 nan 0.000 0.446 21 S N 1.553 116.954 115.700 -0.498 0.000 2.730 21 S HA 0.337 4.806 4.470 -0.000 0.000 0.284 21 S C 1.127 175.449 174.600 -0.464 0.000 1.153 21 S CA 0.166 58.152 58.200 -0.357 0.000 0.995 21 S CB 1.697 64.730 63.200 -0.279 0.000 1.058 21 S HN 0.524 nan 8.310 nan 0.000 0.552 22 S N -0.041 115.521 115.700 -0.231 0.000 2.436 22 S HA -0.093 4.377 4.470 -0.000 0.000 0.228 22 S C 1.613 176.102 174.600 -0.185 0.000 1.014 22 S CA 0.503 58.610 58.200 -0.156 0.000 0.950 22 S CB -0.711 62.453 63.200 -0.059 0.000 0.784 22 S HN 0.750 nan 8.310 nan 0.000 0.504 23 Q N 1.159 120.830 119.800 -0.215 0.000 2.079 23 Q HA -0.031 4.308 4.340 -0.000 0.000 0.200 23 Q C 1.796 177.630 176.000 -0.277 0.000 0.974 23 Q CA 1.313 57.005 55.803 -0.185 0.000 0.840 23 Q CB -0.274 28.373 28.738 -0.153 0.000 0.898 23 Q HN 0.547 nan 8.270 nan 0.000 0.430 24 N N 0.852 119.240 118.700 -0.520 0.000 2.120 24 N HA -0.188 4.552 4.740 -0.000 0.000 0.188 24 N C 1.645 176.799 175.510 -0.593 0.000 1.024 24 N CA 1.190 53.738 53.050 -0.837 0.000 0.852 24 N CB -0.235 37.179 38.487 -1.788 0.000 1.003 24 N HN 0.194 nan 8.380 nan 0.000 0.424 25 E N 0.784 120.714 120.200 -0.449 0.000 2.118 25 E HA -0.023 4.326 4.350 -0.000 0.000 0.195 25 E C 1.776 178.427 176.600 0.085 0.000 0.992 25 E CA 1.057 57.541 56.400 0.141 0.000 0.804 25 E CB -0.261 29.558 29.700 0.198 0.000 0.741 25 E HN 0.143 nan 8.360 nan 0.000 0.458 26 S N -0.316 115.373 115.700 -0.020 0.000 2.402 26 S HA -0.036 4.434 4.470 -0.000 0.000 0.229 26 S C 1.808 176.408 174.600 0.001 0.000 1.021 26 S CA 0.750 58.953 58.200 0.005 0.000 0.974 26 S CB -0.185 63.005 63.200 -0.017 0.000 0.800 26 S HN 0.251 nan 8.310 nan 0.000 0.484 27 L N 1.050 122.255 121.223 -0.030 0.000 1.994 27 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 27 L C 2.063 178.934 176.870 0.000 0.000 1.071 27 L CA 0.959 55.789 54.840 -0.017 0.000 0.745 27 L CB -0.549 41.487 42.059 -0.038 0.000 0.892 27 L HN 0.307 nan 8.230 nan 0.000 0.431 28 I N -0.498 120.098 120.570 0.044 0.000 2.454 28 I HA -0.194 3.975 4.170 -0.000 0.000 0.254 28 I C 2.401 178.533 176.117 0.025 0.000 1.156 28 I CA 1.244 62.561 61.300 0.029 0.000 1.433 28 I CB -1.163 36.845 38.000 0.014 0.000 1.082 28 I HN 0.167 nan 8.210 nan 0.000 0.432 29 S N 0.283 116.019 115.700 0.061 0.000 2.527 29 S HA -0.014 4.455 4.470 -0.000 0.000 0.222 29 S C 1.802 176.407 174.600 0.008 0.000 0.985 29 S CA 0.211 58.465 58.200 0.090 0.000 0.921 29 S CB 0.035 63.312 63.200 0.129 0.000 0.772 29 S HN 0.426 nan 8.310 nan 0.000 0.529 30 K N 1.532 121.853 120.400 -0.131 0.000 2.044 30 K HA -0.137 4.183 4.320 -0.000 0.000 0.210 30 K C -0.953 175.240 176.600 -0.678 0.000 1.049 30 K CA 1.647 57.726 56.287 -0.347 0.000 0.927 30 K CB -1.126 31.121 32.500 -0.421 0.000 0.713 30 K HN 0.281 nan 8.250 nan 0.000 0.443 31 P HA -0.157 nan 4.420 nan 0.000 0.219 31 P C 0.932 178.182 177.300 -0.083 0.000 1.150 31 P CA 0.992 63.748 63.100 -0.572 0.000 0.814 31 P CB 0.015 31.544 31.700 -0.285 0.000 0.787 32 Y N 0.796 121.031 120.300 -0.109 0.000 2.153 32 Y HA -0.148 4.402 4.550 -0.000 0.000 0.289 32 Y C 2.023 177.931 175.900 0.013 0.000 1.127 32 Y CA 1.570 59.660 58.100 -0.017 0.000 1.131 32 Y CB -0.858 37.605 38.460 0.006 0.000 0.995 32 Y HN -0.159 nan 8.280 nan 0.000 0.505 33 N N -0.455 118.316 118.700 0.119 0.000 2.104 33 N HA -0.260 4.480 4.740 -0.000 0.000 0.190 33 N C 2.009 177.527 175.510 0.014 0.000 1.024 33 N CA 1.681 54.769 53.050 0.063 0.000 0.853 33 N CB -0.960 37.590 38.487 0.106 0.000 1.008 33 N HN 0.564 nan 8.380 nan 0.000 0.424 34 H N 0.602 119.657 119.070 -0.024 0.000 2.390 34 H HA -0.064 4.491 4.556 -0.001 0.000 0.298 34 H C 2.033 177.359 175.328 -0.004 0.000 1.106 34 H CA 1.118 57.204 56.048 0.064 0.000 1.297 34 H CB -0.171 29.749 29.762 0.264 0.000 1.375 34 H HN 0.216 nan 8.280 nan 0.000 0.509 35 I N 0.490 120.993 120.570 -0.111 0.000 2.761 35 I HA -0.166 4.004 4.170 -0.000 0.000 0.261 35 I C 2.142 178.116 176.117 -0.239 0.000 1.198 35 I CA 0.235 61.419 61.300 -0.194 0.000 1.482 35 I CB -0.021 37.879 38.000 -0.167 0.000 1.100 35 I HN 0.228 nan 8.210 nan 0.000 0.445 36 L N 0.396 121.458 121.223 -0.268 0.000 2.191 36 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 36 L C 1.673 178.480 176.870 -0.106 0.000 1.103 36 L CA 0.916 55.645 54.840 -0.186 0.000 0.769 36 L CB -0.344 41.636 42.059 -0.131 0.000 0.908 36 L HN 0.283 nan 8.230 nan 0.000 0.438 37 L N 0.238 121.384 121.223 -0.127 0.000 2.869 37 L HA -0.043 4.297 4.340 -0.000 0.000 0.259 37 L C 0.754 177.570 176.870 -0.090 0.000 1.162 37 L CA 0.509 55.289 54.840 -0.100 0.000 0.975 37 L CB -0.843 41.133 42.059 -0.138 0.000 1.217 37 L HN 0.122 nan 8.230 nan 0.000 0.418 38 K N 1.445 121.800 120.400 -0.074 0.000 2.316 38 K HA 0.451 4.771 4.320 -0.000 0.000 0.251 38 K C -2.196 174.404 176.600 -0.001 0.000 0.934 38 K CA -1.600 54.660 56.287 -0.044 0.000 0.802 38 K CB 2.456 34.924 32.500 -0.054 0.000 1.171 38 K HN -0.196 nan 8.250 nan 0.000 0.426 39 P HA 0.094 nan 4.420 nan 0.000 0.317 39 P C 0.611 177.948 177.300 0.060 0.000 1.316 39 P CA 0.723 63.843 63.100 0.034 0.000 0.744 39 P CB 0.102 31.805 31.700 0.005 0.000 1.521 40 G N -0.929 107.909 108.800 0.062 0.000 2.347 40 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.247 40 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.247 40 G C 1.306 176.333 174.900 0.211 0.000 1.037 40 G CA 0.860 46.016 45.100 0.092 0.000 0.622 40 G HN 0.697 nan 8.290 nan 0.000 0.521 41 K N 0.539 121.042 120.400 0.172 0.000 2.103 41 K HA -0.070 4.250 4.320 -0.000 0.000 0.207 41 K C 1.805 178.499 176.600 0.155 0.000 1.048 41 K CA 1.415 57.787 56.287 0.143 0.000 0.930 41 K CB -0.259 32.303 32.500 0.103 0.000 0.716 41 K HN 0.413 nan 8.250 nan 0.000 0.444 42 N N -0.250 118.581 118.700 0.217 0.000 2.515 42 N HA -0.051 4.689 4.740 -0.000 0.000 0.191 42 N C 0.452 175.934 175.510 -0.046 0.000 1.182 42 N CA 0.666 53.770 53.050 0.090 0.000 0.879 42 N CB 0.181 38.704 38.487 0.060 0.000 0.984 42 N HN 0.172 nan 8.380 nan 0.000 0.453 43 F N -0.452 119.515 119.950 0.027 0.000 2.619 43 F HA 0.255 4.782 4.527 -0.000 0.000 0.281 43 F C 2.276 178.087 175.800 0.019 0.000 1.065 43 F CA -0.167 57.856 58.000 0.037 0.000 1.304 43 F CB 0.062 39.099 39.000 0.062 0.000 1.059 43 F HN -0.181 nan 8.300 nan 0.000 0.648 44 R N 0.479 121.070 120.500 0.152 0.000 2.148 44 R HA -0.021 4.318 4.340 -0.000 0.000 0.223 44 R C 1.930 178.235 176.300 0.008 0.000 1.088 44 R CA 0.858 56.964 56.100 0.010 0.000 0.985 44 R CB -0.447 29.781 30.300 -0.120 0.000 0.880 44 R HN 0.258 nan 8.270 nan 0.000 0.451 45 L N 0.359 121.596 121.223 0.023 0.000 2.270 45 L HA 0.098 4.437 4.340 -0.000 0.000 0.210 45 L C 1.504 178.366 176.870 -0.014 0.000 1.104 45 L CA 1.601 56.444 54.840 0.005 0.000 0.804 45 L CB -0.544 41.521 42.059 0.010 0.000 0.937 45 L HN 0.197 nan 8.230 nan 0.000 0.450 46 N N -0.790 117.890 118.700 -0.033 0.000 2.142 46 N HA -0.223 4.517 4.740 -0.000 0.000 0.186 46 N C 1.784 177.285 175.510 -0.015 0.000 1.023 46 N CA 1.480 54.487 53.050 -0.072 0.000 0.852 46 N CB -0.261 38.121 38.487 -0.175 0.000 0.998 46 N HN 0.331 nan 8.380 nan 0.000 0.424 47 L N 0.555 121.795 121.223 0.029 0.000 2.093 47 L HA 0.108 4.448 4.340 -0.000 0.000 0.208 47 L C 1.831 178.727 176.870 0.044 0.000 1.085 47 L CA 1.312 56.191 54.840 0.064 0.000 0.755 47 L CB -0.527 41.604 42.059 0.119 0.000 0.904 47 L HN 0.319 nan 8.230 nan 0.000 0.435 48 I N -1.869 118.715 120.570 0.024 0.000 2.179 48 I HA -0.282 3.888 4.170 -0.000 0.000 0.242 48 I C 2.302 178.419 176.117 -0.000 0.000 1.088 48 I CA 1.163 62.470 61.300 0.012 0.000 1.357 48 I CB -0.416 37.586 38.000 0.003 0.000 1.051 48 I HN 0.061 nan 8.210 nan 0.000 0.409 49 V N 0.667 120.577 119.914 -0.008 0.000 2.217 49 V HA -0.354 3.765 4.120 -0.000 0.000 0.248 49 V C 2.532 178.617 176.094 -0.016 0.000 1.050 49 V CA 1.918 64.209 62.300 -0.016 0.000 1.007 49 V CB -0.984 30.823 31.823 -0.027 0.000 0.639 49 V HN 0.440 nan 8.190 nan 0.000 0.452 50 Q N -0.343 119.449 119.800 -0.013 0.000 2.065 50 Q HA -0.263 4.077 4.340 -0.000 0.000 0.213 50 Q C 2.105 178.094 176.000 -0.018 0.000 1.012 50 Q CA 2.401 58.196 55.803 -0.013 0.000 0.876 50 Q CB -0.929 27.809 28.738 0.001 0.000 0.954 50 Q HN 0.691 nan 8.270 nan 0.000 0.413 51 I N 0.864 121.428 120.570 -0.008 0.000 2.423 51 I HA -0.236 3.934 4.170 -0.000 0.000 0.254 51 I C 2.142 178.234 176.117 -0.041 0.000 1.151 51 I CA 0.790 62.077 61.300 -0.023 0.000 1.421 51 I CB -0.430 37.570 38.000 0.001 0.000 1.079 51 I HN 0.333 nan 8.210 nan 0.000 0.431 52 N N 1.159 119.840 118.700 -0.033 0.000 2.520 52 N HA -0.121 4.618 4.740 -0.000 0.000 0.185 52 N C 1.815 177.301 175.510 -0.041 0.000 1.068 52 N CA 0.310 53.335 53.050 -0.041 0.000 0.911 52 N CB 0.140 38.609 38.487 -0.030 0.000 0.961 52 N HN 0.361 nan 8.380 nan 0.000 0.446 53 R N -0.196 120.282 120.500 -0.036 0.000 2.193 53 R HA -0.044 4.295 4.340 -0.000 0.000 0.229 53 R C 1.735 178.016 176.300 -0.032 0.000 1.110 53 R CA 0.765 56.846 56.100 -0.031 0.000 0.988 53 R CB 0.188 30.471 30.300 -0.029 0.000 0.871 53 R HN 0.134 nan 8.270 nan 0.000 0.458 54 V N -0.280 119.607 119.914 -0.045 0.000 3.085 54 V HA -0.051 4.069 4.120 -0.000 0.000 0.245 54 V C 1.829 177.886 176.094 -0.062 0.000 1.114 54 V CA 0.808 63.086 62.300 -0.037 0.000 1.108 54 V CB 0.112 31.906 31.823 -0.048 0.000 0.798 54 V HN 0.169 nan 8.190 nan 0.000 0.471 55 M N -0.288 119.245 119.600 -0.111 0.000 2.334 55 M HA 0.169 4.648 4.480 -0.000 0.000 0.266 55 M C 0.608 176.851 176.300 -0.095 0.000 1.082 55 M CA 0.398 55.595 55.300 -0.172 0.000 1.141 55 M CB -1.072 31.424 32.600 -0.174 0.000 1.380 55 M HN 0.421 nan 8.290 nan 0.000 0.440 56 N N 1.992 120.658 118.700 -0.057 0.000 2.696 56 N HA -0.166 4.574 4.740 -0.000 0.000 0.256 56 N C -0.884 174.606 175.510 -0.032 0.000 1.031 56 N CA 0.431 53.460 53.050 -0.035 0.000 0.730 56 N CB -1.892 36.581 38.487 -0.023 0.000 0.894 56 N HN 0.404 nan 8.380 nan 0.000 0.544 57 L N 0.871 122.074 121.223 -0.034 0.000 2.350 57 L HA 0.399 4.738 4.340 -0.000 0.000 0.275 57 L C -1.389 175.471 176.870 -0.016 0.000 1.099 57 L CA -1.570 53.255 54.840 -0.025 0.000 0.808 57 L CB 0.543 42.588 42.059 -0.024 0.000 1.149 57 L HN -0.053 nan 8.230 nan 0.000 0.442 58 P HA 0.096 nan 4.420 nan 0.000 0.271 58 P C -0.030 177.266 177.300 -0.006 0.000 1.226 58 P CA -0.304 62.791 63.100 -0.008 0.000 0.765 58 P CB 0.962 32.659 31.700 -0.006 0.000 0.835 59 K N 1.782 122.178 120.400 -0.006 0.000 2.117 59 K HA -0.261 4.058 4.320 -0.000 0.000 0.215 59 K C 1.498 178.097 176.600 -0.001 0.000 1.053 59 K CA 2.060 58.345 56.287 -0.004 0.000 0.935 59 K CB -0.366 32.132 32.500 -0.004 0.000 0.719 59 K HN 0.509 nan 8.250 nan 0.000 0.460 60 D N 0.209 120.608 120.400 -0.001 0.000 2.149 60 D HA -0.181 4.459 4.640 -0.000 0.000 0.198 60 D C 2.027 178.328 176.300 0.001 0.000 0.990 60 D CA 1.203 55.203 54.000 0.000 0.000 0.839 60 D CB 0.050 40.850 40.800 -0.001 0.000 0.948 60 D HN 0.331 nan 8.370 nan 0.000 0.460 61 Q N -0.220 119.580 119.800 0.001 0.000 2.083 61 Q HA -0.101 4.239 4.340 -0.000 0.000 0.198 61 Q C 2.291 178.293 176.000 0.003 0.000 0.969 61 Q CA 0.461 56.266 55.803 0.003 0.000 0.838 61 Q CB -0.020 28.719 28.738 0.002 0.000 0.900 61 Q HN 0.129 nan 8.270 nan 0.000 0.436 62 L N 0.449 121.672 121.223 -0.000 0.000 2.083 62 L HA -0.112 4.228 4.340 -0.000 0.000 0.209 62 L C 2.134 179.007 176.870 0.005 0.000 1.083 62 L CA 2.018 56.858 54.840 -0.001 0.000 0.752 62 L CB -0.609 41.447 42.059 -0.005 0.000 0.899 62 L HN 0.245 nan 8.230 nan 0.000 0.433 63 A N -0.414 122.410 122.820 0.006 0.000 1.902 63 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 63 A C 2.253 179.846 177.584 0.015 0.000 1.181 63 A CA 2.000 54.044 52.037 0.011 0.000 0.623 63 A CB -0.820 18.186 19.000 0.010 0.000 0.818 63 A HN 0.494 nan 8.150 nan 0.000 0.443 64 I N -0.577 120.001 120.570 0.013 0.000 2.315 64 I HA -0.193 3.977 4.170 -0.000 0.000 0.248 64 I C 2.315 178.444 176.117 0.021 0.000 1.117 64 I CA 0.881 62.190 61.300 0.014 0.000 1.404 64 I CB -0.269 37.736 38.000 0.009 0.000 1.071 64 I HN 0.149 nan 8.210 nan 0.000 0.419 65 V N -0.009 119.917 119.914 0.020 0.000 2.295 65 V HA -0.312 3.807 4.120 -0.000 0.000 0.246 65 V C 2.624 178.734 176.094 0.027 0.000 1.049 65 V CA 2.271 64.586 62.300 0.025 0.000 1.024 65 V CB -0.566 31.267 31.823 0.017 0.000 0.648 65 V HN 0.473 nan 8.190 nan 0.000 0.447 66 S N -1.069 114.644 115.700 0.021 0.000 2.383 66 S HA -0.315 4.155 4.470 -0.000 0.000 0.229 66 S C 2.022 176.646 174.600 0.040 0.000 1.030 66 S CA 2.198 60.413 58.200 0.024 0.000 1.002 66 S CB -0.202 63.010 63.200 0.021 0.000 0.829 66 S HN 0.696 nan 8.310 nan 0.000 0.467 67 Q N 0.078 119.902 119.800 0.040 0.000 2.046 67 Q HA 0.047 4.387 4.340 -0.000 0.000 0.200 67 Q C 2.233 178.270 176.000 0.061 0.000 0.975 67 Q CA 1.751 57.584 55.803 0.050 0.000 0.836 67 Q CB -0.228 28.530 28.738 0.033 0.000 0.896 67 Q HN 0.592 nan 8.270 nan 0.000 0.428 68 I N -0.110 120.494 120.570 0.057 0.000 2.208 68 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 68 I C 2.118 178.296 176.117 0.103 0.000 1.097 68 I CA 0.892 62.243 61.300 0.085 0.000 1.363 68 I CB -0.238 37.819 38.000 0.094 0.000 1.051 68 I HN 0.073 nan 8.210 nan 0.000 0.413 69 V N 0.440 120.396 119.914 0.071 0.000 2.358 69 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 69 V C 2.494 178.642 176.094 0.089 0.000 1.047 69 V CA 1.643 63.971 62.300 0.047 0.000 1.035 69 V CB -0.585 31.234 31.823 -0.006 0.000 0.658 69 V HN 0.383 nan 8.190 nan 0.000 0.452 70 E N 0.088 120.352 120.200 0.107 0.000 2.077 70 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 70 E C 2.233 178.978 176.600 0.242 0.000 0.989 70 E CA 1.125 57.625 56.400 0.167 0.000 0.800 70 E CB -0.305 29.486 29.700 0.152 0.000 0.746 70 E HN 0.509 nan 8.360 nan 0.000 0.452 71 L N 0.341 121.689 121.223 0.208 0.000 2.017 71 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 71 L C 2.612 179.625 176.870 0.239 0.000 1.073 71 L CA 0.906 55.871 54.840 0.208 0.000 0.745 71 L CB -0.467 41.626 42.059 0.056 0.000 0.894 71 L HN 0.113 nan 8.230 nan 0.000 0.432 72 L N -1.196 120.152 121.223 0.208 0.000 2.046 72 L HA -0.252 4.088 4.340 -0.000 0.000 0.208 72 L C 2.680 179.673 176.870 0.205 0.000 1.077 72 L CA 1.272 56.240 54.840 0.213 0.000 0.747 72 L CB -0.754 41.352 42.059 0.079 0.000 0.896 72 L HN 0.316 nan 8.230 nan 0.000 0.432 73 H N 0.490 119.603 119.070 0.071 0.000 2.299 73 H HA -0.118 4.437 4.556 -0.000 0.000 0.302 73 H C 2.172 177.541 175.328 0.068 0.000 1.078 73 H CA 1.849 57.914 56.048 0.029 0.000 1.323 73 H CB 0.013 29.762 29.762 -0.022 0.000 1.381 73 H HN 0.166 nan 8.280 nan 0.000 0.498 74 N N -0.091 118.606 118.700 -0.005 0.000 2.166 74 N HA -0.119 4.621 4.740 -0.000 0.000 0.186 74 N C 2.003 177.501 175.510 -0.020 0.000 1.019 74 N CA 1.339 54.328 53.050 -0.101 0.000 0.856 74 N CB -0.256 38.172 38.487 -0.098 0.000 0.993 74 N HN 0.323 nan 8.380 nan 0.000 0.426 75 S N 0.225 116.003 115.700 0.131 0.000 2.368 75 S HA -0.014 4.456 4.470 -0.000 0.000 0.224 75 S C 2.164 176.766 174.600 0.004 0.000 1.029 75 S CA 0.615 58.850 58.200 0.059 0.000 0.988 75 S CB -0.155 63.033 63.200 -0.020 0.000 0.838 75 S HN 0.268 nan 8.310 nan 0.000 0.462 76 S N 1.491 117.242 115.700 0.085 0.000 2.383 76 S HA 0.036 4.506 4.470 -0.000 0.000 0.229 76 S C 1.728 176.312 174.600 -0.028 0.000 1.030 76 S CA 0.894 59.133 58.200 0.066 0.000 1.002 76 S CB -0.369 62.849 63.200 0.031 0.000 0.829 76 S HN 0.382 nan 8.310 nan 0.000 0.467 77 L N 0.705 121.865 121.223 -0.105 0.000 2.156 77 L HA -0.042 4.297 4.340 -0.000 0.000 0.208 77 L C 2.129 178.986 176.870 -0.022 0.000 1.095 77 L CA 0.778 55.562 54.840 -0.092 0.000 0.770 77 L CB -0.543 41.408 42.059 -0.179 0.000 0.914 77 L HN 0.296 nan 8.230 nan 0.000 0.439 78 L N -0.364 120.851 121.223 -0.013 0.000 2.046 78 L HA -0.224 4.115 4.340 -0.000 0.000 0.208 78 L C 2.442 179.326 176.870 0.024 0.000 1.077 78 L CA 1.415 56.277 54.840 0.036 0.000 0.747 78 L CB -0.295 41.786 42.059 0.038 0.000 0.896 78 L HN 0.202 nan 8.230 nan 0.000 0.432 79 I N -0.345 120.219 120.570 -0.010 0.000 2.333 79 I HA -0.263 3.907 4.170 -0.000 0.000 0.246 79 I C 2.172 178.272 176.117 -0.029 0.000 1.106 79 I CA 1.368 62.657 61.300 -0.019 0.000 1.411 79 I CB -0.192 37.810 38.000 0.002 0.000 1.082 79 I HN 0.261 nan 8.210 nan 0.000 0.420 80 D N 0.970 121.360 120.400 -0.017 0.000 2.149 80 D HA -0.251 4.389 4.640 -0.000 0.000 0.198 80 D C 1.707 177.997 176.300 -0.017 0.000 0.990 80 D CA 1.476 55.466 54.000 -0.017 0.000 0.839 80 D CB 0.069 40.864 40.800 -0.007 0.000 0.948 80 D HN 0.217 nan 8.370 nan 0.000 0.460 81 D N -0.335 120.067 120.400 0.003 0.000 2.178 81 D HA -0.094 4.546 4.640 -0.000 0.000 0.202 81 D C 2.174 178.403 176.300 -0.118 0.000 0.974 81 D CA 0.531 54.552 54.000 0.036 0.000 0.841 81 D CB -0.046 40.851 40.800 0.162 0.000 0.953 81 D HN 0.412 nan 8.370 nan 0.000 0.478 82 I N 1.066 121.475 120.570 -0.268 0.000 2.233 82 I HA -0.198 3.971 4.170 -0.000 0.000 0.243 82 I C 2.212 178.192 176.117 -0.228 0.000 1.093 82 I CA 0.992 62.001 61.300 -0.485 0.000 1.380 82 I CB -0.064 37.737 38.000 -0.330 0.000 1.067 82 I HN -0.099 nan 8.210 nan 0.000 0.413 83 E N 0.523 120.650 120.200 -0.121 0.000 2.153 83 E HA -0.218 4.131 4.350 -0.000 0.000 0.194 83 E C 0.787 177.354 176.600 -0.056 0.000 0.988 83 E CA 1.160 57.519 56.400 -0.068 0.000 0.811 83 E CB -0.002 29.676 29.700 -0.037 0.000 0.746 83 E HN 0.457 nan 8.360 nan 0.000 0.466 84 D N -0.163 120.207 120.400 -0.050 0.000 2.363 84 D HA -0.002 4.638 4.640 -0.000 0.000 0.214 84 D C -0.096 176.185 176.300 -0.032 0.000 1.093 84 D CA -0.008 53.975 54.000 -0.028 0.000 0.837 84 D CB -0.026 40.772 40.800 -0.003 0.000 0.948 84 D HN -0.011 nan 8.370 nan 0.000 0.507 85 N N 0.653 119.323 118.700 -0.051 0.000 2.716 85 N HA -0.240 4.500 4.740 -0.000 0.000 0.250 85 N C -0.707 174.822 175.510 0.032 0.000 1.033 85 N CA 0.676 53.719 53.050 -0.012 0.000 0.727 85 N CB -1.009 37.462 38.487 -0.026 0.000 0.950 85 N HN 0.238 nan 8.380 nan 0.000 0.541 86 A N 0.622 123.487 122.820 0.075 0.000 2.362 86 A HA 0.441 4.761 4.320 -0.000 0.000 0.276 86 A C -0.740 176.899 177.584 0.092 0.000 1.153 86 A CA -0.705 51.366 52.037 0.056 0.000 0.813 86 A CB 0.670 19.715 19.000 0.074 0.000 1.081 86 A HN 0.320 nan 8.150 nan 0.000 0.507 87 P HA 0.119 nan 4.420 nan 0.000 0.235 87 P C -0.117 177.180 177.300 -0.005 0.000 1.177 87 P CA 0.675 63.753 63.100 -0.037 0.000 0.785 87 P CB 0.272 31.929 31.700 -0.072 0.000 0.885 88 L N -0.669 120.580 121.223 0.043 0.000 2.409 88 L HA 0.634 4.973 4.340 -0.000 0.000 0.262 88 L C -0.276 176.689 176.870 0.159 0.000 0.992 88 L CA -1.104 53.811 54.840 0.126 0.000 0.817 88 L CB 2.679 44.886 42.059 0.248 0.000 1.350 88 L HN -0.288 nan 8.230 nan 0.000 0.411 89 R N 1.833 122.412 120.500 0.131 0.000 2.512 89 R HA 0.491 4.831 4.340 -0.000 0.000 0.291 89 R C -0.794 175.547 176.300 0.070 0.000 1.097 89 R CA -0.746 55.419 56.100 0.107 0.000 0.940 89 R CB 0.857 31.208 30.300 0.086 0.000 1.198 89 R HN 0.452 nan 8.270 nan 0.000 0.429 90 R N 3.495 124.028 120.500 0.055 0.000 3.336 90 R HA -0.156 4.184 4.340 -0.000 0.000 0.260 90 R C 0.905 177.214 176.300 0.014 0.000 1.032 90 R CA 1.460 57.570 56.100 0.015 0.000 0.693 90 R CB -2.037 28.264 30.300 0.001 0.000 1.134 90 R HN 1.369 nan 8.270 nan 0.000 0.433 91 G N -1.531 107.290 108.800 0.035 0.000 2.196 91 G HA2 -0.424 3.536 3.960 -0.000 0.000 0.268 91 G HA3 -0.424 3.536 3.960 -0.000 0.000 0.268 91 G C 0.157 175.087 174.900 0.051 0.000 0.975 91 G CA 0.831 45.955 45.100 0.040 0.000 0.648 91 G HN 0.621 nan 8.290 nan 0.000 0.538 92 Q N 0.288 120.118 119.800 0.049 0.000 2.257 92 Q HA 0.568 4.907 4.340 -0.000 0.000 0.262 92 Q C 0.032 176.085 176.000 0.089 0.000 0.997 92 Q CA -0.370 55.465 55.803 0.053 0.000 0.873 92 Q CB 0.971 29.713 28.738 0.006 0.000 1.312 92 Q HN 0.180 nan 8.270 nan 0.000 0.450 93 T N 2.907 117.518 114.554 0.096 0.000 2.908 93 T HA 0.027 4.377 4.350 -0.000 0.000 0.301 93 T C -0.042 174.727 174.700 0.115 0.000 1.019 93 T CA 0.215 62.350 62.100 0.059 0.000 1.152 93 T CB 0.048 68.918 68.868 0.003 0.000 0.966 93 T HN 0.707 nan 8.240 nan 0.000 0.540 94 T N 1.975 116.537 114.554 0.012 0.000 2.900 94 T HA 0.100 4.449 4.350 -0.000 0.000 0.307 94 T C 1.669 176.339 174.700 -0.049 0.000 1.065 94 T CA -0.745 61.372 62.100 0.029 0.000 1.105 94 T CB 0.666 69.526 68.868 -0.013 0.000 0.979 94 T HN 0.403 nan 8.240 nan 0.000 0.544 95 S N 1.483 117.261 115.700 0.129 0.000 2.365 95 S HA -0.211 4.259 4.470 -0.000 0.000 0.225 95 S C 1.809 176.476 174.600 0.112 0.000 1.039 95 S CA 1.957 60.252 58.200 0.157 0.000 1.033 95 S CB -0.802 62.587 63.200 0.315 0.000 0.887 95 S HN 1.074 nan 8.310 nan 0.000 0.447 96 H N 0.487 119.617 119.070 0.101 0.000 2.489 96 H HA 0.151 4.707 4.556 -0.000 0.000 0.293 96 H C 1.630 176.961 175.328 0.006 0.000 1.066 96 H CA 0.982 57.072 56.048 0.070 0.000 1.305 96 H CB -0.443 29.348 29.762 0.047 0.000 1.386 96 H HN 0.309 nan 8.280 nan 0.000 0.551 97 L N -0.232 120.690 121.223 -0.501 0.000 2.341 97 L HA 0.061 4.401 4.340 -0.000 0.000 0.214 97 L C 1.791 178.501 176.870 -0.266 0.000 1.115 97 L CA 0.552 55.194 54.840 -0.330 0.000 0.820 97 L CB -0.043 41.808 42.059 -0.346 0.000 0.944 97 L HN 0.361 nan 8.230 nan 0.000 0.452 98 I N -1.737 118.617 120.570 -0.360 0.000 2.685 98 I HA -0.100 4.069 4.170 -0.000 0.000 0.251 98 I C 1.567 177.294 176.117 -0.651 0.000 1.102 98 I CA 0.943 61.892 61.300 -0.583 0.000 1.442 98 I CB 0.033 37.452 38.000 -0.969 0.000 1.194 98 I HN 0.012 nan 8.210 nan 0.000 0.448 99 F N 1.124 121.007 119.950 -0.111 0.000 2.776 99 F HA 0.427 4.954 4.527 0.001 0.000 0.300 99 F C 1.215 177.008 175.800 -0.012 0.000 1.116 99 F CA 0.248 58.218 58.000 -0.050 0.000 1.375 99 F CB -0.142 38.838 39.000 -0.034 0.000 1.109 99 F HN 0.098 nan 8.300 nan 0.000 0.585 100 G N 0.184 109.050 108.800 0.111 0.000 2.690 100 G HA2 -0.154 3.805 3.960 -0.000 0.000 0.686 100 G HA3 -0.154 3.805 3.960 -0.000 0.000 0.686 100 G C 0.337 175.333 174.900 0.160 0.000 1.277 100 G CA -0.612 44.553 45.100 0.107 0.000 0.799 100 G HN -0.106 nan 8.290 nan 0.000 0.613 101 V N 2.220 122.216 119.914 0.137 0.000 2.295 101 V HA -0.108 4.011 4.120 -0.000 0.000 0.246 101 V C 0.658 176.798 176.094 0.076 0.000 1.049 101 V CA 2.965 65.327 62.300 0.104 0.000 1.024 101 V CB -1.154 30.696 31.823 0.045 0.000 0.648 101 V HN 0.669 nan 8.190 nan 0.000 0.447 102 P HA -0.147 nan 4.420 nan 0.000 0.214 102 P C 2.053 179.388 177.300 0.058 0.000 1.169 102 P CA 2.047 65.179 63.100 0.052 0.000 0.908 102 P CB -0.122 31.607 31.700 0.047 0.000 0.791 103 S N -1.252 114.494 115.700 0.078 0.000 2.368 103 S HA -0.126 4.344 4.470 -0.000 0.000 0.225 103 S C 1.935 176.571 174.600 0.060 0.000 1.030 103 S CA 1.872 60.114 58.200 0.069 0.000 0.999 103 S CB -1.401 61.859 63.200 0.099 0.000 0.844 103 S HN 0.283 nan 8.310 nan 0.000 0.459 104 T N 2.704 117.316 114.554 0.097 0.000 2.708 104 T HA -0.009 4.341 4.350 -0.000 0.000 0.266 104 T C 1.746 176.475 174.700 0.049 0.000 1.037 104 T CA 1.185 63.340 62.100 0.090 0.000 1.146 104 T CB -0.434 68.531 68.868 0.162 0.000 0.865 104 T HN 0.314 nan 8.240 nan 0.000 0.435 105 I N 1.656 122.250 120.570 0.040 0.000 2.163 105 I HA -0.214 3.956 4.170 -0.000 0.000 0.243 105 I C 2.768 178.894 176.117 0.014 0.000 1.085 105 I CA 1.179 62.488 61.300 0.016 0.000 1.347 105 I CB -0.478 37.535 38.000 0.023 0.000 1.044 105 I HN 0.330 nan 8.210 nan 0.000 0.408 106 N N 0.547 119.265 118.700 0.030 0.000 2.120 106 N HA -0.174 4.566 4.740 -0.000 0.000 0.188 106 N C 1.764 177.303 175.510 0.049 0.000 1.024 106 N CA 2.112 55.183 53.050 0.035 0.000 0.852 106 N CB 0.021 38.519 38.487 0.019 0.000 1.003 106 N HN 0.273 nan 8.380 nan 0.000 0.424 107 T N 0.978 115.556 114.554 0.039 0.000 2.708 107 T HA -0.057 4.293 4.350 -0.000 0.000 0.266 107 T C 1.984 176.730 174.700 0.075 0.000 1.037 107 T CA 1.457 63.604 62.100 0.079 0.000 1.146 107 T CB -0.480 68.419 68.868 0.052 0.000 0.865 107 T HN 0.445 nan 8.240 nan 0.000 0.435 108 A N 2.080 124.890 122.820 -0.016 0.000 1.883 108 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 108 A C 2.150 179.472 177.584 -0.437 0.000 1.186 108 A CA 2.060 53.991 52.037 -0.177 0.000 0.624 108 A CB -0.966 17.916 19.000 -0.197 0.000 0.822 108 A HN 0.647 nan 8.150 nan 0.000 0.444 109 N N -2.024 116.505 118.700 -0.286 0.000 2.120 109 N HA -0.198 4.541 4.740 -0.000 0.000 0.188 109 N C 1.783 177.327 175.510 0.056 0.000 1.024 109 N CA 1.466 54.397 53.050 -0.199 0.000 0.852 109 N CB -0.312 38.231 38.487 0.094 0.000 1.003 109 N HN 0.630 nan 8.380 nan 0.000 0.424 110 Y N 1.829 122.136 120.300 0.010 0.000 2.128 110 Y HA -0.167 4.382 4.550 -0.001 0.000 0.284 110 Y C 2.192 178.110 175.900 0.029 0.000 1.154 110 Y CA 1.440 59.589 58.100 0.082 0.000 1.149 110 Y CB -0.196 38.264 38.460 -0.001 0.000 0.976 110 Y HN 0.006 nan 8.280 nan 0.000 0.505 111 M N -0.841 118.672 119.600 -0.145 0.000 2.279 111 M HA -0.242 4.237 4.480 -0.000 0.000 0.264 111 M C 2.022 178.259 176.300 -0.105 0.000 1.062 111 M CA 1.259 56.393 55.300 -0.276 0.000 1.099 111 M CB -1.640 30.784 32.600 -0.293 0.000 1.394 111 M HN 0.482 nan 8.290 nan 0.000 0.426 112 Y N -0.927 119.262 120.300 -0.184 0.000 2.145 112 Y HA -0.259 4.291 4.550 -0.000 0.000 0.286 112 Y C 2.248 177.971 175.900 -0.294 0.000 1.145 112 Y CA 0.871 58.813 58.100 -0.264 0.000 1.148 112 Y CB -0.445 37.728 38.460 -0.477 0.000 0.981 112 Y HN 0.063 nan 8.280 nan 0.000 0.507 113 F N -0.533 119.508 119.950 0.151 0.000 2.325 113 F HA -0.150 4.377 4.527 -0.001 0.000 0.299 113 F C 2.249 177.980 175.800 -0.115 0.000 1.090 113 F CA 0.521 58.536 58.000 0.024 0.000 1.392 113 F CB -0.156 38.844 39.000 0.001 0.000 1.053 113 F HN -0.093 nan 8.300 nan 0.000 0.521 114 R N 0.445 120.870 120.500 -0.124 0.000 2.090 114 R HA -0.024 4.316 4.340 -0.000 0.000 0.228 114 R C 2.411 178.643 176.300 -0.114 0.000 1.110 114 R CA 1.136 57.107 56.100 -0.215 0.000 0.973 114 R CB -1.196 28.866 30.300 -0.397 0.000 0.869 114 R HN 0.300 nan 8.270 nan 0.000 0.440 115 A N 1.442 124.231 122.820 -0.052 0.000 1.877 115 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 115 A C 2.242 179.759 177.584 -0.110 0.000 1.186 115 A CA 1.628 53.675 52.037 0.016 0.000 0.620 115 A CB -0.526 18.583 19.000 0.181 0.000 0.822 115 A HN 0.309 nan 8.150 nan 0.000 0.443 116 M N -0.923 118.556 119.600 -0.202 0.000 2.149 116 M HA -0.254 4.226 4.480 -0.000 0.000 0.261 116 M C 2.313 178.413 176.300 -0.335 0.000 1.064 116 M CA 2.280 57.190 55.300 -0.651 0.000 1.102 116 M CB -0.233 32.171 32.600 -0.327 0.000 1.369 116 M HN 0.620 nan 8.290 nan 0.000 0.408 117 Q N 0.350 120.061 119.800 -0.148 0.000 2.084 117 Q HA -0.154 4.185 4.340 -0.000 0.000 0.202 117 Q C 1.961 177.909 176.000 -0.086 0.000 0.978 117 Q CA 1.495 57.243 55.803 -0.091 0.000 0.844 117 Q CB -0.147 28.549 28.738 -0.070 0.000 0.898 117 Q HN 0.617 nan 8.270 nan 0.000 0.426 118 L N -0.270 120.898 121.223 -0.091 0.000 2.191 118 L HA -0.175 4.164 4.340 -0.000 0.000 0.212 118 L C 2.260 179.101 176.870 -0.049 0.000 1.103 118 L CA 0.465 55.270 54.840 -0.059 0.000 0.769 118 L CB -0.348 41.687 42.059 -0.040 0.000 0.908 118 L HN 0.150 nan 8.230 nan 0.000 0.438 119 V N -0.042 119.812 119.914 -0.100 0.000 2.392 119 V HA -0.284 3.836 4.120 -0.000 0.000 0.249 119 V C 2.512 178.682 176.094 0.127 0.000 1.059 119 V CA 2.122 64.392 62.300 -0.050 0.000 1.051 119 V CB -0.589 31.092 31.823 -0.237 0.000 0.658 119 V HN 0.659 nan 8.190 nan 0.000 0.455 120 S N -0.624 115.158 115.700 0.136 0.000 2.603 120 S HA -0.101 4.368 4.470 -0.000 0.000 0.229 120 S C 1.417 175.965 174.600 -0.087 0.000 0.972 120 S CA 0.632 58.842 58.200 0.016 0.000 0.935 120 S CB -0.278 62.785 63.200 -0.228 0.000 0.769 120 S HN 0.749 nan 8.310 nan 0.000 0.536 121 Q N -0.007 119.776 119.800 -0.029 0.000 2.198 121 Q HA 0.416 4.756 4.340 -0.000 0.000 0.209 121 Q C 1.158 177.154 176.000 -0.007 0.000 0.848 121 Q CA -0.123 55.659 55.803 -0.035 0.000 0.974 121 Q CB 0.116 28.834 28.738 -0.033 0.000 1.115 121 Q HN 0.509 nan 8.270 nan 0.000 0.494 122 L N -0.774 120.464 121.223 0.024 0.000 2.307 122 L HA 0.145 4.485 4.340 -0.000 0.000 0.211 122 L C 0.911 177.803 176.870 0.036 0.000 1.099 122 L CA 0.698 55.558 54.840 0.034 0.000 0.816 122 L CB 0.742 42.834 42.059 0.054 0.000 0.952 122 L HN 0.035 nan 8.230 nan 0.000 0.455 123 T N -2.454 112.125 114.554 0.041 0.000 2.786 123 T HA 0.209 4.559 4.350 -0.000 0.000 0.316 123 T C 0.378 175.072 174.700 -0.010 0.000 1.503 123 T CA 0.092 62.212 62.100 0.033 0.000 1.019 123 T CB 1.522 70.435 68.868 0.075 0.000 1.415 123 T HN 0.087 nan 8.240 nan 0.000 0.496 124 T N -0.559 113.985 114.554 -0.016 0.000 3.010 124 T HA 0.351 4.701 4.350 -0.000 0.000 0.257 124 T C 0.260 174.949 174.700 -0.017 0.000 1.020 124 T CA -0.217 61.852 62.100 -0.051 0.000 0.938 124 T CB -0.086 68.754 68.868 -0.047 0.000 1.049 124 T HN 0.520 nan 8.240 nan 0.000 0.522 125 K N 2.595 123.010 120.400 0.026 0.000 2.363 125 K HA 0.168 4.488 4.320 -0.000 0.000 0.289 125 K C 0.639 177.295 176.600 0.093 0.000 1.063 125 K CA -0.315 56.001 56.287 0.048 0.000 0.967 125 K CB 0.898 33.429 32.500 0.052 0.000 0.987 125 K HN 0.132 nan 8.250 nan 0.000 0.473 126 E N 2.564 122.812 120.200 0.080 0.000 2.160 126 E HA -0.152 4.198 4.350 -0.000 0.000 0.195 126 E C -0.948 175.759 176.600 0.178 0.000 0.991 126 E CA 1.430 57.908 56.400 0.130 0.000 0.810 126 E CB -0.886 28.863 29.700 0.082 0.000 0.742 126 E HN 0.544 nan 8.360 nan 0.000 0.466 127 P HA -0.091 nan 4.420 nan 0.000 0.214 127 P C 1.784 179.162 177.300 0.130 0.000 1.162 127 P CA 0.525 63.698 63.100 0.123 0.000 0.871 127 P CB -0.056 31.689 31.700 0.075 0.000 0.783 128 L N -1.133 120.160 121.223 0.116 0.000 2.012 128 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 128 L C 2.413 179.362 176.870 0.133 0.000 1.073 128 L CA 1.838 56.740 54.840 0.103 0.000 0.748 128 L CB -1.652 40.461 42.059 0.091 0.000 0.891 128 L HN -0.084 nan 8.230 nan 0.000 0.431 129 Y N -0.240 120.090 120.300 0.049 0.000 2.151 129 Y HA -0.352 4.198 4.550 -0.001 0.000 0.284 129 Y C 2.725 178.674 175.900 0.081 0.000 1.166 129 Y CA 2.279 60.400 58.100 0.036 0.000 1.163 129 Y CB -0.795 37.668 38.460 0.005 0.000 0.974 129 Y HN 0.547 nan 8.280 nan 0.000 0.511 130 H N -0.427 118.565 119.070 -0.129 0.000 2.387 130 H HA -0.165 4.391 4.556 -0.001 0.000 0.299 130 H C 1.834 177.052 175.328 -0.184 0.000 1.099 130 H CA 1.291 57.216 56.048 -0.204 0.000 1.315 130 H CB 0.066 29.803 29.762 -0.041 0.000 1.380 130 H HN 0.382 nan 8.280 nan 0.000 0.513 131 N N 0.519 119.248 118.700 0.048 0.000 2.188 131 N HA -0.123 4.617 4.740 -0.000 0.000 0.184 131 N C 2.037 177.537 175.510 -0.017 0.000 1.018 131 N CA 0.944 53.991 53.050 -0.006 0.000 0.858 131 N CB -0.123 38.365 38.487 0.002 0.000 0.989 131 N HN 0.423 nan 8.380 nan 0.000 0.426 132 L N 0.546 121.736 121.223 -0.054 0.000 2.093 132 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 132 L C 2.125 178.957 176.870 -0.063 0.000 1.085 132 L CA 0.633 55.447 54.840 -0.044 0.000 0.755 132 L CB -0.319 41.717 42.059 -0.038 0.000 0.904 132 L HN 0.074 nan 8.230 nan 0.000 0.435 133 I N 0.005 120.445 120.570 -0.217 0.000 2.252 133 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 133 I C 2.540 178.680 176.117 0.038 0.000 1.102 133 I CA 1.601 62.801 61.300 -0.166 0.000 1.385 133 I CB -1.170 36.599 38.000 -0.386 0.000 1.064 133 I HN 0.262 nan 8.210 nan 0.000 0.414 134 T N 1.507 116.089 114.554 0.048 0.000 2.746 134 T HA -0.118 4.231 4.350 -0.000 0.000 0.267 134 T C 2.058 176.788 174.700 0.049 0.000 1.039 134 T CA 1.229 63.366 62.100 0.060 0.000 1.142 134 T CB -0.207 68.675 68.868 0.025 0.000 0.866 134 T HN 0.191 nan 8.240 nan 0.000 0.444 135 I N 0.315 120.914 120.570 0.049 0.000 2.099 135 I HA -0.158 4.012 4.170 -0.000 0.000 0.239 135 I C 2.103 178.256 176.117 0.060 0.000 1.066 135 I CA 1.512 62.840 61.300 0.046 0.000 1.324 135 I CB -0.423 37.606 38.000 0.049 0.000 1.037 135 I HN 0.156 nan 8.210 nan 0.000 0.401 136 F N 1.936 121.854 119.950 -0.053 0.000 2.063 136 F HA -0.359 4.168 4.527 -0.000 0.000 0.298 136 F C 2.434 178.191 175.800 -0.071 0.000 1.109 136 F CA 2.170 60.132 58.000 -0.064 0.000 1.212 136 F CB -0.460 38.499 39.000 -0.068 0.000 0.973 136 F HN 0.097 nan 8.300 nan 0.000 0.480 137 N N 0.702 119.483 118.700 0.135 0.000 2.058 137 N HA -0.207 4.533 4.740 -0.000 0.000 0.191 137 N C 1.845 177.306 175.510 -0.080 0.000 1.037 137 N CA 2.045 55.111 53.050 0.027 0.000 0.848 137 N CB -0.422 38.123 38.487 0.096 0.000 1.021 137 N HN 0.519 nan 8.380 nan 0.000 0.422 138 E N 0.043 120.217 120.200 -0.042 0.000 2.085 138 E HA -0.165 4.184 4.350 -0.000 0.000 0.194 138 E C 1.641 178.192 176.600 -0.082 0.000 0.994 138 E CA 0.974 57.345 56.400 -0.049 0.000 0.801 138 E CB 0.022 29.708 29.700 -0.023 0.000 0.743 138 E HN 0.378 nan 8.360 nan 0.000 0.453 139 E N 0.411 120.543 120.200 -0.114 0.000 2.152 139 E HA -0.097 4.252 4.350 -0.000 0.000 0.192 139 E C 2.214 178.707 176.600 -0.179 0.000 0.983 139 E CA 0.490 56.813 56.400 -0.128 0.000 0.818 139 E CB -0.086 29.542 29.700 -0.119 0.000 0.758 139 E HN 0.296 nan 8.360 nan 0.000 0.467 140 L N 0.438 121.491 121.223 -0.284 0.000 2.141 140 L HA -0.095 4.245 4.340 -0.000 0.000 0.209 140 L C 2.440 179.260 176.870 -0.083 0.000 1.094 140 L CA 0.661 55.328 54.840 -0.288 0.000 0.763 140 L CB -0.222 41.509 42.059 -0.547 0.000 0.908 140 L HN 0.077 nan 8.230 nan 0.000 0.437 141 I N -0.128 120.378 120.570 -0.107 0.000 2.179 141 I HA -0.295 3.875 4.170 -0.000 0.000 0.242 141 I C 2.112 178.218 176.117 -0.018 0.000 1.088 141 I CA 1.077 62.345 61.300 -0.054 0.000 1.357 141 I CB -0.281 37.681 38.000 -0.063 0.000 1.051 141 I HN 0.369 nan 8.210 nan 0.000 0.409 142 N N 0.744 119.417 118.700 -0.045 0.000 2.166 142 N HA -0.186 4.553 4.740 -0.000 0.000 0.186 142 N C 1.772 177.249 175.510 -0.056 0.000 1.019 142 N CA 1.091 54.115 53.050 -0.045 0.000 0.856 142 N CB -0.553 37.906 38.487 -0.046 0.000 0.993 142 N HN 0.223 nan 8.380 nan 0.000 0.426 143 L N 0.876 122.054 121.223 -0.075 0.000 2.012 143 L HA -0.154 4.185 4.340 -0.000 0.000 0.210 143 L C 1.763 178.526 176.870 -0.178 0.000 1.073 143 L CA 1.928 56.687 54.840 -0.134 0.000 0.748 143 L CB -0.813 41.131 42.059 -0.192 0.000 0.891 143 L HN 0.170 nan 8.230 nan 0.000 0.431 144 H N -0.882 118.119 119.070 -0.116 0.000 2.428 144 H HA 0.027 4.583 4.556 -0.000 0.000 0.296 144 H C 2.323 177.601 175.328 -0.084 0.000 1.062 144 H CA 1.436 57.430 56.048 -0.090 0.000 1.350 144 H CB 0.024 29.733 29.762 -0.089 0.000 1.403 144 H HN 0.295 nan 8.280 nan 0.000 0.533 145 R N -0.436 120.069 120.500 0.008 0.000 2.075 145 R HA -0.069 4.271 4.340 -0.000 0.000 0.232 145 R C 2.546 178.781 176.300 -0.108 0.000 1.126 145 R CA 1.153 57.224 56.100 -0.048 0.000 0.963 145 R CB -0.453 29.816 30.300 -0.051 0.000 0.858 145 R HN 0.374 nan 8.270 nan 0.000 0.435 146 G N 0.467 109.198 108.800 -0.114 0.000 2.404 146 G HA2 -0.322 3.637 3.960 -0.000 0.000 0.215 146 G HA3 -0.322 3.637 3.960 -0.000 0.000 0.215 146 G C 1.372 176.165 174.900 -0.179 0.000 1.174 146 G CA 0.541 45.547 45.100 -0.156 0.000 0.780 146 G HN 0.224 nan 8.290 nan 0.000 0.537 147 Q N 0.569 120.282 119.800 -0.144 0.000 2.061 147 Q HA 0.024 4.364 4.340 -0.000 0.000 0.204 147 Q C 2.605 178.540 176.000 -0.108 0.000 0.984 147 Q CA 2.087 57.814 55.803 -0.126 0.000 0.846 147 Q CB -0.973 27.669 28.738 -0.160 0.000 0.902 147 Q HN 0.328 nan 8.270 nan 0.000 0.421 148 G N 0.159 108.905 108.800 -0.090 0.000 2.440 148 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.218 148 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.218 148 G C 1.286 176.115 174.900 -0.118 0.000 1.154 148 G CA 0.936 46.004 45.100 -0.054 0.000 0.767 148 G HN 0.373 nan 8.290 nan 0.000 0.552 149 L N 0.757 121.810 121.223 -0.283 0.000 2.072 149 L HA 0.065 4.405 4.340 -0.000 0.000 0.205 149 L C 2.301 178.724 176.870 -0.744 0.000 1.079 149 L CA 2.014 56.490 54.840 -0.606 0.000 0.752 149 L CB -0.564 41.027 42.059 -0.780 0.000 0.906 149 L HN 0.195 nan 8.230 nan 0.000 0.436 150 D N -0.689 119.437 120.400 -0.458 0.000 2.149 150 D HA -0.208 4.431 4.640 -0.000 0.000 0.198 150 D C 2.213 178.502 176.300 -0.017 0.000 0.990 150 D CA 1.434 55.325 54.000 -0.181 0.000 0.839 150 D CB -0.022 40.736 40.800 -0.069 0.000 0.948 150 D HN 0.421 nan 8.370 nan 0.000 0.460 151 I N -0.721 119.830 120.570 -0.032 0.000 2.353 151 I HA -0.204 3.965 4.170 -0.000 0.000 0.248 151 I C 1.986 178.157 176.117 0.092 0.000 1.119 151 I CA 0.556 61.876 61.300 0.033 0.000 1.417 151 I CB -0.284 37.728 38.000 0.022 0.000 1.078 151 I HN 0.081 nan 8.210 nan 0.000 0.421 152 Y N 1.122 121.415 120.300 -0.012 0.000 2.114 152 Y HA -0.297 4.253 4.550 -0.000 0.000 0.284 152 Y C 2.349 178.433 175.900 0.306 0.000 1.143 152 Y CA 1.779 59.961 58.100 0.136 0.000 1.135 152 Y CB -0.224 38.191 38.460 -0.075 0.000 0.980 152 Y HN 0.086 nan 8.280 nan 0.000 0.499 153 W N 0.877 122.385 121.300 0.346 0.000 2.318 153 W HA -0.230 4.429 4.660 -0.001 0.000 0.313 153 W C 2.756 179.348 176.519 0.122 0.000 1.221 153 W CA 1.793 59.285 57.345 0.244 0.000 1.266 153 W CB -1.368 28.205 29.460 0.188 0.000 1.150 153 W HN 0.163 nan 8.180 nan 0.000 0.496 154 R N 0.542 121.238 120.500 0.326 0.000 2.080 154 R HA -0.171 4.168 4.340 -0.000 0.000 0.236 154 R C 1.604 177.937 176.300 0.054 0.000 1.137 154 R CA 2.247 58.443 56.100 0.160 0.000 0.943 154 R CB -0.595 29.775 30.300 0.116 0.000 0.846 154 R HN -0.046 nan 8.270 nan 0.000 0.431 155 D N -0.735 119.662 120.400 -0.005 0.000 2.312 155 D HA -0.101 4.538 4.640 -0.000 0.000 0.211 155 D C 1.015 177.096 176.300 -0.365 0.000 0.964 155 D CA 0.958 54.852 54.000 -0.177 0.000 0.877 155 D CB 0.038 40.706 40.800 -0.220 0.000 0.924 155 D HN 0.258 nan 8.370 nan 0.000 0.515 156 F N -0.108 119.712 119.950 -0.215 0.000 2.678 156 F HA 0.199 4.726 4.527 0.000 0.000 0.305 156 F C 0.699 176.468 175.800 -0.053 0.000 1.090 156 F CA -0.675 57.202 58.000 -0.206 0.000 1.272 156 F CB 0.273 39.005 39.000 -0.447 0.000 1.060 156 F HN -0.167 nan 8.300 nan 0.000 0.576 157 L N 3.826 125.116 121.223 0.113 0.000 2.559 157 L HA 0.051 4.390 4.340 -0.000 0.000 0.282 157 L C -1.574 175.320 176.870 0.040 0.000 1.232 157 L CA -0.715 54.177 54.840 0.086 0.000 0.885 157 L CB 0.196 42.288 42.059 0.055 0.000 1.131 157 L HN -0.125 nan 8.230 nan 0.000 0.498 158 P HA 0.048 nan 4.420 nan 0.000 0.236 158 P C 0.416 177.771 177.300 0.090 0.000 1.749 158 P CA -0.099 63.034 63.100 0.054 0.000 0.994 158 P CB 0.297 32.013 31.700 0.026 0.000 1.599 159 E N 0.908 121.195 120.200 0.145 0.000 2.058 159 E HA -0.101 4.249 4.350 -0.000 0.000 0.194 159 E C 0.107 176.792 176.600 0.142 0.000 0.997 159 E CA 0.993 57.492 56.400 0.166 0.000 0.801 159 E CB 0.029 29.881 29.700 0.253 0.000 0.746 159 E HN 0.316 nan 8.360 nan 0.000 0.450 160 I N 1.292 121.963 120.570 0.169 0.000 2.466 160 I HA 0.326 4.496 4.170 -0.000 0.000 0.289 160 I C -0.680 175.413 176.117 -0.040 0.000 1.026 160 I CA -0.646 60.711 61.300 0.095 0.000 1.078 160 I CB 2.081 40.207 38.000 0.211 0.000 1.249 160 I HN -0.011 nan 8.210 nan 0.000 0.429 161 I N 7.866 128.366 120.570 -0.116 0.000 2.355 161 I HA 0.352 4.521 4.170 -0.000 0.000 0.288 161 I C -2.045 173.861 176.117 -0.351 0.000 0.999 161 I CA -1.774 59.405 61.300 -0.201 0.000 1.163 161 I CB 1.767 39.715 38.000 -0.087 0.000 1.316 161 I HN 0.312 nan 8.210 nan 0.000 0.454 162 P HA 0.167 nan 4.420 nan 0.000 0.274 162 P C -0.368 176.714 177.300 -0.364 0.000 1.237 162 P CA -0.234 62.451 63.100 -0.692 0.000 0.793 162 P CB 0.857 31.709 31.700 -1.412 0.000 0.977 163 T N -2.462 111.946 114.554 -0.243 0.000 2.881 163 T HA 0.130 4.480 4.350 -0.000 0.000 0.278 163 T C 1.324 175.958 174.700 -0.110 0.000 0.982 163 T CA -0.480 61.528 62.100 -0.153 0.000 0.989 163 T CB 0.973 69.790 68.868 -0.085 0.000 1.058 163 T HN 0.488 nan 8.240 nan 0.000 0.529 164 Q N -0.080 119.651 119.800 -0.114 0.000 2.152 164 Q HA -0.229 4.111 4.340 -0.000 0.000 0.206 164 Q C 2.113 178.177 176.000 0.107 0.000 0.985 164 Q CA 2.058 57.812 55.803 -0.083 0.000 0.863 164 Q CB -0.128 28.549 28.738 -0.101 0.000 0.904 164 Q HN 0.914 nan 8.270 nan 0.000 0.422 165 E N -0.216 120.040 120.200 0.093 0.000 2.047 165 E HA -0.208 4.142 4.350 -0.000 0.000 0.191 165 E C 1.999 178.699 176.600 0.167 0.000 0.987 165 E CA 1.266 57.749 56.400 0.139 0.000 0.799 165 E CB -0.084 29.674 29.700 0.097 0.000 0.752 165 E HN 0.439 nan 8.360 nan 0.000 0.449 166 M N -0.250 119.428 119.600 0.130 0.000 2.149 166 M HA -0.177 4.303 4.480 -0.000 0.000 0.261 166 M C 2.218 178.739 176.300 0.368 0.000 1.064 166 M CA 1.582 57.008 55.300 0.209 0.000 1.102 166 M CB -0.436 32.220 32.600 0.093 0.000 1.369 166 M HN 0.259 nan 8.290 nan 0.000 0.408 167 Y N 1.217 121.610 120.300 0.155 0.000 2.145 167 Y HA -0.232 4.317 4.550 -0.001 0.000 0.286 167 Y C 1.918 177.980 175.900 0.271 0.000 1.145 167 Y CA 1.707 59.968 58.100 0.268 0.000 1.148 167 Y CB -0.236 38.291 38.460 0.113 0.000 0.981 167 Y HN 0.061 nan 8.280 nan 0.000 0.507 168 L N 0.388 121.853 121.223 0.404 0.000 2.079 168 L HA -0.271 4.069 4.340 -0.000 0.000 0.210 168 L C 2.079 179.025 176.870 0.127 0.000 1.081 168 L CA 1.328 56.339 54.840 0.285 0.000 0.752 168 L CB -0.637 41.619 42.059 0.329 0.000 0.896 168 L HN 0.320 nan 8.230 nan 0.000 0.433 169 N N -0.434 118.349 118.700 0.139 0.000 2.188 169 N HA -0.179 4.561 4.740 -0.000 0.000 0.184 169 N C 1.822 177.354 175.510 0.036 0.000 1.018 169 N CA 1.092 54.196 53.050 0.090 0.000 0.858 169 N CB -0.259 38.293 38.487 0.107 0.000 0.989 169 N HN 0.253 nan 8.380 nan 0.000 0.426 170 M N 0.915 120.541 119.600 0.042 0.000 2.086 170 M HA -0.080 4.400 4.480 -0.000 0.000 0.261 170 M C 1.607 177.834 176.300 -0.123 0.000 1.067 170 M CA 1.249 56.502 55.300 -0.078 0.000 1.116 170 M CB -0.489 32.050 32.600 -0.103 0.000 1.348 170 M HN -0.119 nan 8.290 nan 0.000 0.407 171 V N 0.978 120.789 119.914 -0.170 0.000 2.407 171 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 171 V C 2.736 178.811 176.094 -0.031 0.000 1.055 171 V CA 1.482 63.705 62.300 -0.128 0.000 1.049 171 V CB -0.691 31.039 31.823 -0.154 0.000 0.662 171 V HN 0.478 nan 8.190 nan 0.000 0.455 172 M N -0.389 119.205 119.600 -0.010 0.000 2.149 172 M HA -0.154 4.325 4.480 -0.000 0.000 0.261 172 M C 2.022 178.319 176.300 -0.005 0.000 1.064 172 M CA 1.615 56.918 55.300 0.005 0.000 1.102 172 M CB -1.242 31.367 32.600 0.015 0.000 1.369 172 M HN 0.482 nan 8.290 nan 0.000 0.408 173 N N 0.006 118.691 118.700 -0.025 0.000 2.124 173 N HA -0.118 4.621 4.740 -0.000 0.000 0.189 173 N C 1.709 177.191 175.510 -0.047 0.000 1.050 173 N CA 0.981 54.008 53.050 -0.039 0.000 0.848 173 N CB -0.298 38.154 38.487 -0.059 0.000 1.027 173 N HN 0.314 nan 8.380 nan 0.000 0.435 174 K N 0.524 120.886 120.400 -0.064 0.000 2.000 174 K HA -0.131 4.189 4.320 -0.000 0.000 0.218 174 K C 1.729 178.316 176.600 -0.022 0.000 1.053 174 K CA 2.068 58.315 56.287 -0.065 0.000 0.946 174 K CB -0.121 32.335 32.500 -0.074 0.000 0.723 174 K HN 0.132 nan 8.250 nan 0.000 0.446 175 T N -0.793 113.779 114.554 0.029 0.000 3.009 175 T HA 0.034 4.384 4.350 -0.000 0.000 0.258 175 T C 1.679 176.485 174.700 0.176 0.000 1.063 175 T CA 0.780 62.950 62.100 0.117 0.000 1.139 175 T CB 0.048 69.025 68.868 0.182 0.000 0.890 175 T HN 0.496 nan 8.240 nan 0.000 0.471 176 G N 1.241 110.105 108.800 0.107 0.000 2.422 176 G HA2 0.024 3.983 3.960 -0.000 0.000 0.218 176 G HA3 0.024 3.983 3.960 -0.000 0.000 0.218 176 G C 1.650 176.599 174.900 0.080 0.000 1.140 176 G CA 0.822 45.989 45.100 0.112 0.000 0.775 176 G HN 0.528 nan 8.290 nan 0.000 0.545 177 G N 1.209 110.017 108.800 0.012 0.000 2.672 177 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.218 177 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.218 177 G C 1.738 176.599 174.900 -0.066 0.000 1.238 177 G CA 0.964 46.038 45.100 -0.042 0.000 0.791 177 G HN 0.403 nan 8.290 nan 0.000 0.606 178 L N -1.003 120.152 121.223 -0.113 0.000 2.131 178 L HA 0.033 4.372 4.340 -0.000 0.000 0.210 178 L C 2.761 179.497 176.870 -0.223 0.000 1.092 178 L CA 0.838 55.563 54.840 -0.192 0.000 0.759 178 L CB -0.170 41.736 42.059 -0.257 0.000 0.903 178 L HN 0.208 nan 8.230 nan 0.000 0.435 179 F N -0.076 119.822 119.950 -0.086 0.000 2.113 179 F HA -0.168 4.358 4.527 -0.001 0.000 0.297 179 F C 2.688 178.457 175.800 -0.052 0.000 1.103 179 F CA 1.390 59.337 58.000 -0.088 0.000 1.248 179 F CB -0.388 38.545 39.000 -0.111 0.000 0.999 179 F HN -0.083 nan 8.300 nan 0.000 0.475 180 R N -0.381 120.204 120.500 0.140 0.000 2.115 180 R HA -0.135 4.205 4.340 -0.000 0.000 0.230 180 R C 2.082 178.404 176.300 0.037 0.000 1.111 180 R CA 1.070 57.216 56.100 0.078 0.000 0.976 180 R CB -0.730 29.599 30.300 0.049 0.000 0.870 180 R HN 0.245 nan 8.270 nan 0.000 0.445 181 L N 0.742 121.965 121.223 -0.001 0.000 2.056 181 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 181 L C 1.836 178.711 176.870 0.009 0.000 1.078 181 L CA 1.965 56.796 54.840 -0.015 0.000 0.749 181 L CB -0.824 41.192 42.059 -0.071 0.000 0.901 181 L HN -0.011 nan 8.230 nan 0.000 0.433 182 T N 0.056 114.609 114.554 -0.002 0.000 2.674 182 T HA -0.191 4.159 4.350 -0.000 0.000 0.265 182 T C 1.816 176.533 174.700 0.029 0.000 1.039 182 T CA 1.983 64.087 62.100 0.006 0.000 1.150 182 T CB -0.418 68.438 68.868 -0.019 0.000 0.864 182 T HN 0.355 nan 8.240 nan 0.000 0.427 183 L N 0.796 122.050 121.223 0.051 0.000 2.109 183 L HA 0.105 4.445 4.340 -0.000 0.000 0.207 183 L C 2.424 179.314 176.870 0.035 0.000 1.086 183 L CA 1.547 56.418 54.840 0.051 0.000 0.760 183 L CB -0.304 41.808 42.059 0.088 0.000 0.910 183 L HN 0.037 nan 8.230 nan 0.000 0.437 184 R N -0.837 119.687 120.500 0.039 0.000 2.115 184 R HA -0.061 4.279 4.340 -0.000 0.000 0.230 184 R C 2.207 178.525 176.300 0.029 0.000 1.111 184 R CA 1.372 57.493 56.100 0.036 0.000 0.976 184 R CB -0.401 29.921 30.300 0.035 0.000 0.870 184 R HN 0.384 nan 8.270 nan 0.000 0.445 185 L N 0.246 121.487 121.223 0.030 0.000 1.994 185 L HA -0.186 4.153 4.340 -0.000 0.000 0.208 185 L C 2.549 179.426 176.870 0.011 0.000 1.071 185 L CA 1.505 56.363 54.840 0.030 0.000 0.745 185 L CB -0.359 41.725 42.059 0.041 0.000 0.892 185 L HN 0.222 nan 8.230 nan 0.000 0.431 186 M N -0.709 118.889 119.600 -0.002 0.000 2.144 186 M HA -0.253 4.227 4.480 -0.000 0.000 0.260 186 M C 2.079 178.335 176.300 -0.073 0.000 1.067 186 M CA 1.772 57.052 55.300 -0.033 0.000 1.095 186 M CB -0.458 32.120 32.600 -0.037 0.000 1.365 186 M HN 0.240 nan 8.290 nan 0.000 0.406 187 E N 0.133 120.294 120.200 -0.064 0.000 2.150 187 E HA -0.108 4.241 4.350 -0.000 0.000 0.193 187 E C 2.016 178.609 176.600 -0.010 0.000 0.985 187 E CA 1.088 57.434 56.400 -0.090 0.000 0.814 187 E CB -0.074 29.626 29.700 0.000 0.000 0.752 187 E HN 0.514 nan 8.360 nan 0.000 0.466 188 A N 0.554 123.383 122.820 0.016 0.000 2.067 188 A HA -0.021 4.299 4.320 -0.000 0.000 0.217 188 A C 1.978 179.579 177.584 0.028 0.000 1.156 188 A CA 0.604 52.663 52.037 0.036 0.000 0.683 188 A CB -0.129 18.892 19.000 0.035 0.000 0.808 188 A HN 0.119 nan 8.150 nan 0.000 0.455 189 L N -0.985 120.243 121.223 0.007 0.000 2.354 189 L HA 0.079 4.419 4.340 -0.000 0.000 0.212 189 L C 1.323 178.188 176.870 -0.008 0.000 1.091 189 L CA 0.039 54.883 54.840 0.006 0.000 0.828 189 L CB -0.194 41.866 42.059 0.003 0.000 0.973 189 L HN 0.307 nan 8.230 nan 0.000 0.461 190 S N 1.550 117.225 115.700 -0.041 0.000 2.702 190 S HA -0.016 4.454 4.470 -0.000 0.000 0.314 190 S C -1.026 173.575 174.600 0.001 0.000 1.244 190 S CA -0.901 57.262 58.200 -0.062 0.000 1.058 190 S CB 0.526 63.601 63.200 -0.209 0.000 0.783 190 S HN 0.120 nan 8.310 nan 0.000 0.503 191 P HA 0.067 nan 4.420 nan 0.000 0.240 191 P C -0.124 177.183 177.300 0.011 0.000 1.190 191 P CA 0.001 63.104 63.100 0.005 0.000 0.781 191 P CB 0.021 31.719 31.700 -0.004 0.000 0.931 192 S N 1.222 116.944 115.700 0.037 0.000 2.525 192 S HA 0.074 4.544 4.470 -0.000 0.000 0.285 192 S C 1.677 176.305 174.600 0.047 0.000 1.283 192 S CA 0.110 58.349 58.200 0.065 0.000 1.072 192 S CB 0.399 63.677 63.200 0.131 0.000 0.867 192 S HN 0.328 nan 8.310 nan 0.000 0.492 193 S N 3.187 118.819 115.700 -0.113 0.000 2.492 193 S HA -0.226 4.243 4.470 -0.000 0.000 0.234 193 S C 0.395 174.637 174.600 -0.596 0.000 1.050 193 S CA 1.034 58.989 58.200 -0.408 0.000 1.203 193 S CB -0.591 62.341 63.200 -0.446 0.000 1.161 193 S HN 0.830 nan 8.310 nan 0.000 0.417 194 H N 1.223 120.234 119.070 -0.099 0.000 2.448 194 H HA 0.278 4.834 4.556 -0.001 0.000 0.237 194 H C 0.099 175.274 175.328 -0.255 0.000 1.391 194 H CA -0.229 55.669 56.048 -0.250 0.000 1.477 194 H CB -0.425 29.250 29.762 -0.145 0.000 1.520 194 H HN 0.741 nan 8.280 nan 0.000 0.502 195 H N 0.747 119.846 119.070 0.048 0.000 2.568 195 H HA 0.170 4.726 4.556 -0.000 0.000 0.287 195 H C 0.901 176.210 175.328 -0.032 0.000 1.084 195 H CA 0.651 56.696 56.048 -0.004 0.000 1.203 195 H CB -0.245 29.500 29.762 -0.028 0.000 1.319 195 H HN 0.754 nan 8.280 nan 0.000 0.628 196 G N 1.423 110.165 108.800 -0.096 0.000 2.627 196 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.214 196 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.214 196 G C -0.302 174.554 174.900 -0.074 0.000 1.331 196 G CA -0.368 44.698 45.100 -0.057 0.000 0.891 196 G HN 0.879 nan 8.290 nan 0.000 0.539 197 H N -0.274 118.803 119.070 0.012 0.000 2.871 197 H HA 0.528 5.083 4.556 -0.001 0.000 0.355 197 H C 0.915 176.291 175.328 0.080 0.000 1.092 197 H CA 0.449 56.516 56.048 0.031 0.000 1.420 197 H CB 0.528 30.310 29.762 0.034 0.000 1.400 197 H HN 0.929 nan 8.280 nan 0.000 0.604 198 S N 1.567 117.344 115.700 0.129 0.000 2.558 198 S HA -0.015 4.455 4.470 -0.000 0.000 0.291 198 S C 1.287 175.959 174.600 0.120 0.000 1.306 198 S CA -0.660 57.610 58.200 0.116 0.000 1.056 198 S CB -0.054 63.222 63.200 0.127 0.000 0.836 198 S HN 0.612 nan 8.310 nan 0.000 0.504 199 L N 5.104 126.379 121.223 0.087 0.000 2.611 199 L HA 0.112 4.452 4.340 -0.000 0.000 0.229 199 L C 1.768 178.757 176.870 0.199 0.000 1.137 199 L CA -0.132 54.787 54.840 0.132 0.000 0.901 199 L CB -0.146 41.949 42.059 0.059 0.000 1.098 199 L HN 0.561 nan 8.230 nan 0.000 0.456 200 V N 0.963 120.966 119.914 0.149 0.000 2.392 200 V HA -0.166 3.953 4.120 -0.000 0.000 0.249 200 V C -0.166 175.984 176.094 0.094 0.000 1.059 200 V CA 1.958 64.326 62.300 0.114 0.000 1.051 200 V CB -1.143 30.731 31.823 0.086 0.000 0.658 200 V HN 0.381 nan 8.190 nan 0.000 0.455 201 P HA -0.180 nan 4.420 nan 0.000 0.216 201 P C 1.719 179.002 177.300 -0.028 0.000 1.153 201 P CA 1.430 64.554 63.100 0.041 0.000 0.848 201 P CB -0.117 31.649 31.700 0.110 0.000 0.787 202 F N -0.327 119.596 119.950 -0.046 0.000 2.186 202 F HA -0.114 4.413 4.527 -0.000 0.000 0.299 202 F C 1.902 177.638 175.800 -0.107 0.000 1.090 202 F CA 1.044 58.999 58.000 -0.075 0.000 1.307 202 F CB -0.641 38.384 39.000 0.042 0.000 1.019 202 F HN -0.251 nan 8.300 nan 0.000 0.489 203 I N 1.029 121.583 120.570 -0.027 0.000 2.439 203 I HA -0.235 3.935 4.170 -0.000 0.000 0.251 203 I C 1.907 177.842 176.117 -0.303 0.000 1.139 203 I CA 1.410 62.602 61.300 -0.180 0.000 1.438 203 I CB -0.908 37.134 38.000 0.071 0.000 1.085 203 I HN 0.196 nan 8.210 nan 0.000 0.427 204 N N -0.296 118.292 118.700 -0.187 0.000 2.084 204 N HA -0.210 4.529 4.740 -0.000 0.000 0.190 204 N C 1.789 177.154 175.510 -0.242 0.000 1.030 204 N CA 1.180 54.134 53.050 -0.161 0.000 0.849 204 N CB -0.191 38.240 38.487 -0.093 0.000 1.012 204 N HN 0.215 nan 8.380 nan 0.000 0.423 205 L N 0.980 122.007 121.223 -0.326 0.000 2.083 205 L HA -0.066 4.274 4.340 -0.000 0.000 0.209 205 L C 1.931 178.560 176.870 -0.401 0.000 1.083 205 L CA 1.211 55.846 54.840 -0.342 0.000 0.752 205 L CB -0.580 41.228 42.059 -0.418 0.000 0.899 205 L HN 0.167 nan 8.230 nan 0.000 0.433 206 L N -0.178 120.675 121.223 -0.617 0.000 1.989 206 L HA -0.060 4.279 4.340 -0.000 0.000 0.211 206 L C 2.426 178.943 176.870 -0.588 0.000 1.071 206 L CA 2.190 56.630 54.840 -0.667 0.000 0.749 206 L CB -1.489 40.021 42.059 -0.914 0.000 0.890 206 L HN 0.330 nan 8.230 nan 0.000 0.431 207 G N -0.289 108.091 108.800 -0.700 0.000 2.476 207 G HA2 -0.312 3.647 3.960 -0.000 0.000 0.218 207 G HA3 -0.312 3.647 3.960 -0.000 0.000 0.218 207 G C 1.653 176.513 174.900 -0.068 0.000 1.164 207 G CA 1.411 46.263 45.100 -0.413 0.000 0.768 207 G HN 0.486 nan 8.290 nan 0.000 0.560 208 I N 0.413 120.935 120.570 -0.079 0.000 2.163 208 I HA -0.180 3.990 4.170 -0.000 0.000 0.243 208 I C 2.718 178.855 176.117 0.033 0.000 1.085 208 I CA 0.970 62.282 61.300 0.020 0.000 1.347 208 I CB -0.257 37.754 38.000 0.018 0.000 1.044 208 I HN 0.163 nan 8.210 nan 0.000 0.408 209 I N -0.524 120.020 120.570 -0.043 0.000 2.226 209 I HA -0.343 3.827 4.170 -0.000 0.000 0.245 209 I C 2.560 178.687 176.117 0.017 0.000 1.100 209 I CA 1.566 62.839 61.300 -0.044 0.000 1.374 209 I CB -0.463 37.480 38.000 -0.094 0.000 1.057 209 I HN 0.147 nan 8.210 nan 0.000 0.413 210 Y N 1.239 121.486 120.300 -0.088 0.000 2.114 210 Y HA -0.384 4.166 4.550 -0.000 0.000 0.282 210 Y C 2.779 178.719 175.900 0.066 0.000 1.165 210 Y CA 2.299 60.398 58.100 -0.001 0.000 1.148 210 Y CB -0.264 38.221 38.460 0.041 0.000 0.972 210 Y HN 0.157 nan 8.280 nan 0.000 0.504 211 Q N 0.213 120.159 119.800 0.242 0.000 2.083 211 Q HA -0.112 4.227 4.340 -0.000 0.000 0.198 211 Q C 2.113 178.221 176.000 0.180 0.000 0.969 211 Q CA 1.991 57.922 55.803 0.214 0.000 0.838 211 Q CB -0.466 28.407 28.738 0.223 0.000 0.900 211 Q HN 0.630 nan 8.270 nan 0.000 0.436 212 I N 0.005 120.656 120.570 0.135 0.000 2.226 212 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 212 I C 2.551 178.675 176.117 0.012 0.000 1.100 212 I CA 1.462 62.773 61.300 0.019 0.000 1.374 212 I CB -0.348 37.499 38.000 -0.255 0.000 1.057 212 I HN 0.232 nan 8.210 nan 0.000 0.413 213 R N 1.066 121.553 120.500 -0.023 0.000 2.092 213 R HA -0.237 4.103 4.340 -0.000 0.000 0.231 213 R C 1.959 178.274 176.300 0.025 0.000 1.119 213 R CA 2.163 58.254 56.100 -0.014 0.000 0.970 213 R CB -0.264 29.971 30.300 -0.108 0.000 0.864 213 R HN 0.310 nan 8.270 nan 0.000 0.440 214 D N 0.331 120.713 120.400 -0.029 0.000 2.097 214 D HA -0.177 4.463 4.640 -0.000 0.000 0.195 214 D C 1.166 177.510 176.300 0.073 0.000 0.989 214 D CA 1.761 55.755 54.000 -0.010 0.000 0.827 214 D CB -0.114 40.691 40.800 0.008 0.000 0.966 214 D HN 0.246 nan 8.370 nan 0.000 0.456 215 D N -1.049 119.431 120.400 0.133 0.000 2.144 215 D HA -0.160 4.480 4.640 -0.000 0.000 0.200 215 D C 1.706 178.082 176.300 0.126 0.000 0.978 215 D CA 0.710 54.803 54.000 0.155 0.000 0.833 215 D CB -0.573 40.368 40.800 0.235 0.000 0.961 215 D HN 0.392 nan 8.370 nan 0.000 0.470 216 Y N 1.454 121.773 120.300 0.031 0.000 2.133 216 Y HA -0.111 4.440 4.550 0.000 0.000 0.287 216 Y C 2.170 178.073 175.900 0.005 0.000 1.134 216 Y CA 1.316 59.424 58.100 0.014 0.000 1.133 216 Y CB -0.397 38.049 38.460 -0.024 0.000 0.987 216 Y HN -0.129 nan 8.280 nan 0.000 0.502 217 L N 0.658 121.905 121.223 0.039 0.000 2.083 217 L HA -0.276 4.063 4.340 -0.000 0.000 0.209 217 L C 2.498 179.315 176.870 -0.089 0.000 1.083 217 L CA 1.526 56.333 54.840 -0.056 0.000 0.752 217 L CB -0.815 41.251 42.059 0.012 0.000 0.899 217 L HN 0.414 nan 8.230 nan 0.000 0.433 218 N N 0.773 119.453 118.700 -0.033 0.000 2.137 218 N HA -0.204 4.536 4.740 -0.000 0.000 0.190 218 N C 1.771 177.275 175.510 -0.011 0.000 1.017 218 N CA 1.522 54.576 53.050 0.006 0.000 0.859 218 N CB 0.083 38.605 38.487 0.058 0.000 1.002 218 N HN 0.368 nan 8.380 nan 0.000 0.428 219 L N -0.129 121.046 121.223 -0.079 0.000 2.253 219 L HA 0.023 4.363 4.340 -0.000 0.000 0.205 219 L C 2.396 179.215 176.870 -0.084 0.000 1.078 219 L CA 0.421 55.221 54.840 -0.066 0.000 0.805 219 L CB -0.299 41.698 42.059 -0.104 0.000 0.963 219 L HN -0.017 nan 8.230 nan 0.000 0.459 220 K N 0.791 121.033 120.400 -0.265 0.000 2.097 220 K HA -0.147 4.173 4.320 -0.000 0.000 0.205 220 K C 1.224 177.763 176.600 -0.103 0.000 1.050 220 K CA 1.348 57.475 56.287 -0.265 0.000 0.938 220 K CB -0.194 32.005 32.500 -0.503 0.000 0.718 220 K HN 0.106 nan 8.250 nan 0.000 0.442 221 D N -0.966 119.395 120.400 -0.064 0.000 2.371 221 D HA -0.050 4.590 4.640 -0.000 0.000 0.234 221 D C 0.618 176.950 176.300 0.054 0.000 1.049 221 D CA 0.424 54.407 54.000 -0.027 0.000 0.907 221 D CB 0.054 40.819 40.800 -0.058 0.000 0.891 221 D HN 0.215 nan 8.370 nan 0.000 0.531 222 F N 0.035 119.935 119.950 -0.082 0.000 2.747 222 F HA 0.130 4.657 4.527 -0.002 0.000 0.305 222 F C 1.956 177.729 175.800 -0.046 0.000 1.065 222 F CA -0.012 57.962 58.000 -0.043 0.000 1.230 222 F CB 0.376 39.372 39.000 -0.007 0.000 1.027 222 F HN -0.219 nan 8.300 nan 0.000 0.607 223 Q N 0.179 119.982 119.800 0.006 0.000 2.230 223 Q HA -0.092 4.248 4.340 -0.000 0.000 0.202 223 Q C 1.468 177.399 176.000 -0.114 0.000 0.963 223 Q CA 1.488 57.250 55.803 -0.068 0.000 0.866 223 Q CB 0.019 28.722 28.738 -0.058 0.000 0.931 223 Q HN 0.473 nan 8.270 nan 0.000 0.452 224 M N -0.662 118.876 119.600 -0.103 0.000 2.441 224 M HA 0.175 4.655 4.480 -0.000 0.000 0.244 224 M C 0.195 176.425 176.300 -0.115 0.000 1.122 224 M CA -0.089 55.157 55.300 -0.090 0.000 1.041 224 M CB 1.162 33.726 32.600 -0.060 0.000 1.438 224 M HN -0.012 nan 8.290 nan 0.000 0.484 231 A N 1.120 123.954 122.820 0.022 0.000 2.687 231 A HA -0.260 4.060 4.320 -0.000 0.000 0.299 231 A C 1.376 178.865 177.584 -0.158 0.000 1.497 231 A CA 1.238 53.160 52.037 -0.191 0.000 0.751 231 A CB -2.036 16.583 19.000 -0.635 0.000 1.048 231 A HN 0.545 nan 8.150 nan 0.000 0.464 232 E N -0.191 119.981 120.200 -0.046 0.000 2.265 232 E HA -0.180 4.169 4.350 -0.000 0.000 0.196 232 E C 1.162 177.686 176.600 -0.126 0.000 0.996 232 E CA 1.254 57.484 56.400 -0.282 0.000 0.832 232 E CB -0.080 29.283 29.700 -0.562 0.000 0.756 232 E HN 0.799 nan 8.360 nan 0.000 0.491 233 D N 0.313 120.694 120.400 -0.031 0.000 2.182 233 D HA -0.130 4.510 4.640 -0.000 0.000 0.201 233 D C 1.971 178.249 176.300 -0.037 0.000 0.986 233 D CA 0.628 54.624 54.000 -0.007 0.000 0.847 233 D CB -0.132 40.689 40.800 0.036 0.000 0.942 233 D HN 0.296 nan 8.370 nan 0.000 0.467 234 I N 0.545 121.069 120.570 -0.078 0.000 2.233 234 I HA -0.211 3.959 4.170 -0.000 0.000 0.243 234 I C 2.218 178.283 176.117 -0.087 0.000 1.093 234 I CA 1.035 62.286 61.300 -0.081 0.000 1.380 234 I CB -0.540 37.394 38.000 -0.109 0.000 1.067 234 I HN -0.056 nan 8.210 nan 0.000 0.413 235 T N 0.073 114.553 114.554 -0.124 0.000 2.759 235 T HA -0.256 4.093 4.350 -0.000 0.000 0.269 235 T C 1.784 176.431 174.700 -0.088 0.000 1.042 235 T CA 1.643 63.672 62.100 -0.118 0.000 1.140 235 T CB -0.304 68.464 68.868 -0.167 0.000 0.864 235 T HN 0.438 nan 8.240 nan 0.000 0.455 236 E N 0.578 120.731 120.200 -0.078 0.000 2.150 236 E HA -0.008 4.342 4.350 -0.000 0.000 0.193 236 E C 1.489 178.073 176.600 -0.026 0.000 0.985 236 E CA 0.680 57.052 56.400 -0.047 0.000 0.814 236 E CB -0.248 29.436 29.700 -0.027 0.000 0.752 236 E HN 0.545 nan 8.360 nan 0.000 0.466 237 G N 1.929 110.716 108.800 -0.023 0.000 2.137 237 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.237 237 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.237 237 G C 0.050 174.967 174.900 0.028 0.000 1.002 237 G CA 0.430 45.525 45.100 -0.008 0.000 0.702 237 G HN 0.319 nan 8.290 nan 0.000 0.515 238 K N 0.344 120.769 120.400 0.042 0.000 2.401 238 K HA 0.336 4.656 4.320 -0.000 0.000 0.278 238 K C 0.972 177.644 176.600 0.119 0.000 1.018 238 K CA -0.698 55.645 56.287 0.093 0.000 0.981 238 K CB 0.084 32.640 32.500 0.095 0.000 0.933 238 K HN 0.013 nan 8.250 nan 0.000 0.477 239 L N 4.131 125.470 121.223 0.192 0.000 2.437 239 L HA 0.067 4.407 4.340 -0.000 0.000 0.243 239 L C 0.400 177.421 176.870 0.251 0.000 1.346 239 L CA 0.545 55.501 54.840 0.193 0.000 1.233 239 L CB -1.051 41.166 42.059 0.262 0.000 1.436 239 L HN 0.660 nan 8.230 nan 0.000 0.416 240 S N 0.017 115.821 115.700 0.173 0.000 2.560 240 S HA -0.065 4.405 4.470 -0.000 0.000 0.276 240 S C 1.264 175.892 174.600 0.045 0.000 1.350 240 S CA -0.213 58.100 58.200 0.187 0.000 1.024 240 S CB 0.544 63.812 63.200 0.112 0.000 0.864 240 S HN 0.487 nan 8.310 nan 0.000 0.536 241 F N 4.386 124.221 119.950 -0.191 0.000 2.161 241 F HA 0.002 4.528 4.527 -0.001 0.000 0.300 241 F C -1.109 174.536 175.800 -0.257 0.000 1.089 241 F CA 1.294 58.941 58.000 -0.588 0.000 1.282 241 F CB -0.932 37.757 39.000 -0.519 0.000 1.010 241 F HN 0.508 nan 8.300 nan 0.000 0.485 242 P HA -0.131 nan 4.420 nan 0.000 0.220 242 P C 1.930 179.194 177.300 -0.060 0.000 1.152 242 P CA 1.172 64.295 63.100 0.038 0.000 0.812 242 P CB -0.006 31.753 31.700 0.099 0.000 0.792 243 I N -1.027 119.501 120.570 -0.069 0.000 2.252 243 I HA -0.137 4.033 4.170 -0.000 0.000 0.245 243 I C 2.188 178.216 176.117 -0.148 0.000 1.102 243 I CA 1.410 62.662 61.300 -0.080 0.000 1.385 243 I CB -1.369 36.607 38.000 -0.041 0.000 1.064 243 I HN -0.132 nan 8.210 nan 0.000 0.414 244 V N 0.872 120.647 119.914 -0.232 0.000 2.407 244 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 244 V C 2.626 178.515 176.094 -0.341 0.000 1.055 244 V CA 1.933 64.054 62.300 -0.299 0.000 1.049 244 V CB -1.010 30.571 31.823 -0.402 0.000 0.662 244 V HN 0.504 nan 8.190 nan 0.000 0.455 245 H N 0.812 119.576 119.070 -0.509 0.000 2.299 245 H HA -0.122 4.434 4.556 -0.001 0.000 0.302 245 H C 2.261 177.423 175.328 -0.277 0.000 1.078 245 H CA 2.039 57.782 56.048 -0.508 0.000 1.323 245 H CB -0.035 29.328 29.762 -0.665 0.000 1.381 245 H HN 0.361 nan 8.280 nan 0.000 0.498 246 A N 1.587 124.322 122.820 -0.142 0.000 1.883 246 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 246 A C 2.955 180.497 177.584 -0.070 0.000 1.186 246 A CA 1.474 53.451 52.037 -0.100 0.000 0.624 246 A CB -0.971 18.003 19.000 -0.042 0.000 0.822 246 A HN 0.442 nan 8.150 nan 0.000 0.444 247 L N -0.189 120.975 121.223 -0.098 0.000 2.017 247 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 247 L C 2.168 179.071 176.870 0.056 0.000 1.073 247 L CA 1.410 56.229 54.840 -0.036 0.000 0.745 247 L CB -0.607 41.378 42.059 -0.123 0.000 0.894 247 L HN 0.440 nan 8.230 nan 0.000 0.432 248 N N -0.540 118.101 118.700 -0.098 0.000 2.409 248 N HA -0.150 4.590 4.740 -0.000 0.000 0.179 248 N C 1.738 177.156 175.510 -0.152 0.000 1.032 248 N CA 0.990 53.962 53.050 -0.130 0.000 0.898 248 N CB -0.066 38.302 38.487 -0.198 0.000 0.971 248 N HN 0.286 nan 8.380 nan 0.000 0.441 249 F N 2.335 122.065 119.950 -0.367 0.000 2.206 249 F HA -0.115 4.412 4.527 -0.000 0.000 0.298 249 F C 2.530 178.228 175.800 -0.171 0.000 1.090 249 F CA 1.346 59.136 58.000 -0.351 0.000 1.323 249 F CB -0.240 38.447 39.000 -0.522 0.000 1.028 249 F HN -0.012 nan 8.300 nan 0.000 0.492 250 T N -2.016 112.636 114.554 0.164 0.000 2.985 250 T HA -0.120 4.229 4.350 -0.000 0.000 0.266 250 T C 1.905 176.567 174.700 -0.063 0.000 1.076 250 T CA 1.197 63.367 62.100 0.117 0.000 1.135 250 T CB -0.383 68.620 68.868 0.225 0.000 0.890 250 T HN 0.326 nan 8.240 nan 0.000 0.480 251 K N 1.162 121.493 120.400 -0.115 0.000 2.097 251 K HA -0.041 4.279 4.320 -0.000 0.000 0.205 251 K C 2.225 178.691 176.600 -0.224 0.000 1.050 251 K CA 1.493 57.613 56.287 -0.279 0.000 0.938 251 K CB -0.482 31.850 32.500 -0.281 0.000 0.718 251 K HN 0.281 nan 8.250 nan 0.000 0.442 252 T N 0.898 115.314 114.554 -0.230 0.000 2.857 252 T HA 0.016 4.365 4.350 -0.000 0.000 0.266 252 T C 1.194 175.740 174.700 -0.257 0.000 1.048 252 T CA 0.832 62.790 62.100 -0.237 0.000 1.139 252 T CB 0.061 68.772 68.868 -0.262 0.000 0.874 252 T HN 0.090 nan 8.240 nan 0.000 0.455 253 K N 0.975 121.173 120.400 -0.337 0.000 2.546 253 K HA 0.216 4.536 4.320 -0.000 0.000 0.198 253 K C 1.432 177.932 176.600 -0.167 0.000 1.028 253 K CA 0.130 56.240 56.287 -0.295 0.000 1.150 253 K CB -0.369 31.867 32.500 -0.441 0.000 0.876 253 K HN 0.453 nan 8.250 nan 0.000 0.508 254 G N 1.963 110.671 108.800 -0.154 0.000 2.244 254 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.274 254 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.274 254 G C 0.114 174.969 174.900 -0.076 0.000 1.002 254 G CA 0.351 45.383 45.100 -0.114 0.000 0.740 254 G HN 0.495 nan 8.290 nan 0.000 0.516 255 Q N 0.281 120.048 119.800 -0.056 0.000 3.159 255 Q HA 0.243 4.583 4.340 -0.000 0.000 0.280 255 Q C 1.819 177.835 176.000 0.026 0.000 1.403 255 Q CA 0.334 56.141 55.803 0.006 0.000 0.957 255 Q CB -0.121 28.654 28.738 0.061 0.000 1.729 255 Q HN 0.444 nan 8.270 nan 0.000 0.551 256 T N 0.663 115.215 114.554 -0.005 0.000 2.653 256 T HA -0.245 4.104 4.350 -0.000 0.000 0.268 256 T C 1.612 176.353 174.700 0.068 0.000 1.035 256 T CA 1.811 63.917 62.100 0.010 0.000 1.154 256 T CB 0.053 68.911 68.868 -0.016 0.000 0.862 256 T HN 0.472 nan 8.240 nan 0.000 0.441 257 E N 0.957 121.188 120.200 0.052 0.000 2.106 257 E HA -0.113 4.237 4.350 -0.000 0.000 0.192 257 E C 2.224 178.865 176.600 0.069 0.000 0.984 257 E CA 1.273 57.706 56.400 0.054 0.000 0.806 257 E CB -0.236 29.486 29.700 0.037 0.000 0.750 257 E HN 0.441 nan 8.360 nan 0.000 0.458 258 Q N -1.188 118.661 119.800 0.082 0.000 2.119 258 Q HA -0.109 4.231 4.340 -0.000 0.000 0.201 258 Q C 1.925 177.980 176.000 0.093 0.000 0.972 258 Q CA 1.656 57.509 55.803 0.083 0.000 0.847 258 Q CB -0.393 28.404 28.738 0.099 0.000 0.903 258 Q HN 0.516 nan 8.270 nan 0.000 0.433 259 H N 0.576 119.654 119.070 0.013 0.000 2.319 259 H HA -0.099 4.457 4.556 -0.000 0.000 0.299 259 H C 1.363 176.688 175.328 -0.005 0.000 1.092 259 H CA 1.983 58.030 56.048 -0.002 0.000 1.302 259 H CB 0.104 29.858 29.762 -0.014 0.000 1.373 259 H HN 0.213 nan 8.280 nan 0.000 0.497 260 N N 0.235 118.998 118.700 0.105 0.000 2.244 260 N HA -0.128 4.612 4.740 -0.000 0.000 0.183 260 N C 1.873 177.373 175.510 -0.017 0.000 1.016 260 N CA 1.169 54.236 53.050 0.028 0.000 0.866 260 N CB -0.326 38.200 38.487 0.065 0.000 0.980 260 N HN 0.458 nan 8.380 nan 0.000 0.430 261 E N 1.186 121.386 120.200 0.001 0.000 2.110 261 E HA -0.010 4.340 4.350 -0.000 0.000 0.193 261 E C 1.864 178.446 176.600 -0.030 0.000 0.988 261 E CA 0.700 57.097 56.400 -0.005 0.000 0.804 261 E CB -0.277 29.431 29.700 0.015 0.000 0.745 261 E HN 0.366 nan 8.360 nan 0.000 0.458 262 I N -0.059 120.477 120.570 -0.057 0.000 2.179 262 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 262 I C 2.258 178.317 176.117 -0.096 0.000 1.088 262 I CA 0.855 62.107 61.300 -0.079 0.000 1.357 262 I CB -0.252 37.680 38.000 -0.114 0.000 1.051 262 I HN 0.139 nan 8.210 nan 0.000 0.409 263 L N 0.112 121.254 121.223 -0.136 0.000 2.046 263 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 263 L C 2.773 179.605 176.870 -0.063 0.000 1.077 263 L CA 1.419 56.191 54.840 -0.114 0.000 0.747 263 L CB -0.565 41.416 42.059 -0.131 0.000 0.896 263 L HN 0.171 nan 8.230 nan 0.000 0.432 264 R N -0.008 120.464 120.500 -0.047 0.000 2.081 264 R HA -0.132 4.207 4.340 -0.000 0.000 0.235 264 R C 2.287 178.569 176.300 -0.029 0.000 1.131 264 R CA 1.402 57.484 56.100 -0.029 0.000 0.960 264 R CB -0.338 29.952 30.300 -0.018 0.000 0.856 264 R HN 0.289 nan 8.270 nan 0.000 0.436 265 I N 0.660 121.212 120.570 -0.030 0.000 2.202 265 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 265 I C 2.081 178.176 176.117 -0.035 0.000 1.091 265 I CA 1.249 62.532 61.300 -0.028 0.000 1.368 265 I CB -0.164 37.822 38.000 -0.023 0.000 1.058 265 I HN 0.134 nan 8.210 nan 0.000 0.410 266 L N -0.025 121.173 121.223 -0.041 0.000 2.083 266 L HA -0.218 4.121 4.340 -0.000 0.000 0.209 266 L C 2.369 179.218 176.870 -0.036 0.000 1.083 266 L CA 1.283 56.099 54.840 -0.039 0.000 0.752 266 L CB -0.506 41.530 42.059 -0.038 0.000 0.899 266 L HN 0.260 nan 8.230 nan 0.000 0.433 267 L N -0.635 120.566 121.223 -0.036 0.000 2.362 267 L HA -0.161 4.179 4.340 -0.000 0.000 0.219 267 L C 2.309 179.158 176.870 -0.036 0.000 1.134 267 L CA 0.528 55.347 54.840 -0.036 0.000 0.807 267 L CB -0.255 41.784 42.059 -0.033 0.000 0.927 267 L HN 0.299 nan 8.230 nan 0.000 0.447 268 L N -0.690 120.513 121.223 -0.034 0.000 2.201 268 L HA -0.078 4.262 4.340 -0.000 0.000 0.212 268 L C 0.759 177.606 176.870 -0.039 0.000 1.105 268 L CA 0.135 54.956 54.840 -0.033 0.000 0.775 268 L CB -0.136 41.906 42.059 -0.029 0.000 0.913 268 L HN 0.269 nan 8.230 nan 0.000 0.440 269 R N 0.564 121.038 120.500 -0.044 0.000 3.333 269 R HA -0.154 4.186 4.340 -0.000 0.000 0.256 269 R C 0.187 176.453 176.300 -0.055 0.000 1.010 269 R CA 0.719 56.788 56.100 -0.052 0.000 0.680 269 R CB -2.961 27.309 30.300 -0.050 0.000 1.102 269 R HN 0.234 nan 8.270 nan 0.000 0.440 270 T N -1.582 112.938 114.554 -0.056 0.000 2.909 270 T HA 0.408 4.758 4.350 -0.000 0.000 0.286 270 T C 1.082 175.738 174.700 -0.073 0.000 1.002 270 T CA -0.035 62.033 62.100 -0.054 0.000 1.074 270 T CB 1.142 69.987 68.868 -0.038 0.000 0.984 270 T HN 0.237 nan 8.240 nan 0.000 0.495 271 S N 2.297 117.959 115.700 -0.063 0.000 2.524 271 S HA 0.122 4.592 4.470 -0.000 0.000 0.215 271 S C 0.437 175.016 174.600 -0.035 0.000 0.986 271 S CA -0.363 57.793 58.200 -0.073 0.000 0.911 271 S CB 0.077 63.239 63.200 -0.064 0.000 0.805 271 S HN 0.800 nan 8.310 nan 0.000 0.501 272 D N 2.798 123.188 120.400 -0.017 0.000 2.368 272 D HA -0.007 4.632 4.640 -0.000 0.000 0.268 272 D C 1.088 177.415 176.300 0.046 0.000 1.298 272 D CA 0.282 54.290 54.000 0.014 0.000 0.938 272 D CB 0.545 41.351 40.800 0.011 0.000 1.101 272 D HN 0.157 nan 8.370 nan 0.000 0.509 273 K N 3.424 123.881 120.400 0.096 0.000 2.034 273 K HA -0.233 4.087 4.320 -0.000 0.000 0.214 273 K C 0.912 177.621 176.600 0.181 0.000 1.051 273 K CA 1.667 58.078 56.287 0.207 0.000 0.931 273 K CB 0.189 32.815 32.500 0.210 0.000 0.715 273 K HN 0.422 nan 8.250 nan 0.000 0.446 274 D N 0.615 121.079 120.400 0.106 0.000 2.116 274 D HA -0.189 4.451 4.640 -0.000 0.000 0.193 274 D C 1.961 178.309 176.300 0.080 0.000 0.998 274 D CA 1.409 55.459 54.000 0.083 0.000 0.836 274 D CB -0.250 40.581 40.800 0.053 0.000 0.951 274 D HN 0.355 nan 8.370 nan 0.000 0.449 275 I N 0.545 121.150 120.570 0.059 0.000 2.315 275 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 275 I C 2.191 178.335 176.117 0.045 0.000 1.117 275 I CA 1.021 62.345 61.300 0.040 0.000 1.404 275 I CB -0.168 37.843 38.000 0.017 0.000 1.071 275 I HN -0.053 nan 8.210 nan 0.000 0.419 276 K N 0.994 121.428 120.400 0.056 0.000 2.057 276 K HA -0.106 4.213 4.320 -0.000 0.000 0.207 276 K C 2.088 178.770 176.600 0.137 0.000 1.049 276 K CA 1.209 57.521 56.287 0.041 0.000 0.931 276 K CB -0.199 32.263 32.500 -0.062 0.000 0.714 276 K HN 0.234 nan 8.250 nan 0.000 0.440 277 L N 1.169 122.524 121.223 0.221 0.000 2.079 277 L HA -0.229 4.110 4.340 -0.000 0.000 0.210 277 L C 2.577 179.513 176.870 0.111 0.000 1.081 277 L CA 1.313 56.268 54.840 0.190 0.000 0.752 277 L CB -0.408 41.734 42.059 0.140 0.000 0.896 277 L HN 0.199 nan 8.230 nan 0.000 0.433 278 K N 0.389 120.842 120.400 0.088 0.000 2.026 278 K HA -0.241 4.078 4.320 -0.000 0.000 0.208 278 K C 2.157 178.790 176.600 0.055 0.000 1.048 278 K CA 1.450 57.779 56.287 0.070 0.000 0.929 278 K CB -0.148 32.384 32.500 0.053 0.000 0.713 278 K HN 0.074 nan 8.250 nan 0.000 0.439 279 L N 1.509 122.755 121.223 0.038 0.000 2.046 279 L HA -0.091 4.248 4.340 -0.000 0.000 0.208 279 L C 1.911 178.787 176.870 0.010 0.000 1.077 279 L CA 1.535 56.384 54.840 0.015 0.000 0.747 279 L CB -0.328 41.729 42.059 -0.004 0.000 0.896 279 L HN 0.277 nan 8.230 nan 0.000 0.432 280 I N -0.334 120.251 120.570 0.024 0.000 2.286 280 I HA -0.320 3.850 4.170 -0.000 0.000 0.248 280 I C 2.609 178.694 176.117 -0.054 0.000 1.115 280 I CA 1.574 62.872 61.300 -0.003 0.000 1.392 280 I CB -0.266 37.762 38.000 0.047 0.000 1.065 280 I HN 0.544 nan 8.210 nan 0.000 0.418 281 Q N 1.161 120.958 119.800 -0.004 0.000 2.224 281 Q HA -0.165 4.174 4.340 -0.000 0.000 0.203 281 Q C 2.123 178.141 176.000 0.030 0.000 0.970 281 Q CA 1.456 57.256 55.803 -0.006 0.000 0.865 281 Q CB -0.250 28.617 28.738 0.215 0.000 0.922 281 Q HN 0.510 nan 8.270 nan 0.000 0.445 282 I N 0.244 120.839 120.570 0.043 0.000 2.202 282 I HA -0.229 3.941 4.170 -0.000 0.000 0.242 282 I C 1.729 177.832 176.117 -0.024 0.000 1.091 282 I CA 0.653 61.981 61.300 0.047 0.000 1.368 282 I CB -0.125 37.895 38.000 0.033 0.000 1.058 282 I HN 0.249 nan 8.210 nan 0.000 0.410 283 L N 0.428 121.612 121.223 -0.066 0.000 2.217 283 L HA -0.127 4.213 4.340 -0.000 0.000 0.211 283 L C 2.325 179.097 176.870 -0.164 0.000 1.107 283 L CA 1.552 56.333 54.840 -0.099 0.000 0.783 283 L CB -0.858 41.157 42.059 -0.073 0.000 0.919 283 L HN 0.220 nan 8.230 nan 0.000 0.442 284 E N -1.020 119.023 120.200 -0.261 0.000 2.008 284 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 284 E C 2.071 178.386 176.600 -0.475 0.000 0.986 284 E CA 1.301 57.411 56.400 -0.484 0.000 0.807 284 E CB -0.080 29.091 29.700 -0.881 0.000 0.766 284 E HN 0.441 nan 8.360 nan 0.000 0.450 285 F N -0.063 119.877 119.950 -0.016 0.000 2.446 285 F HA 0.007 4.533 4.527 -0.001 0.000 0.292 285 F C 2.272 178.063 175.800 -0.016 0.000 1.096 285 F CA 0.191 58.185 58.000 -0.010 0.000 1.438 285 F CB 0.190 39.192 39.000 0.003 0.000 1.107 285 F HN 0.038 nan 8.300 nan 0.000 0.546 286 D N 0.184 120.662 120.400 0.131 0.000 2.202 286 D HA -0.104 4.536 4.640 -0.000 0.000 0.214 286 D C 2.051 178.306 176.300 -0.075 0.000 0.967 286 D CA 2.053 56.103 54.000 0.083 0.000 0.871 286 D CB 0.067 40.925 40.800 0.096 0.000 1.020 286 D HN 0.290 nan 8.370 nan 0.000 0.474 287 T N -2.627 111.764 114.554 -0.272 0.000 3.014 287 T HA 0.072 4.422 4.350 -0.000 0.000 0.250 287 T C 0.966 175.297 174.700 -0.615 0.000 1.060 287 T CA 0.425 62.017 62.100 -0.848 0.000 1.040 287 T CB -0.122 68.403 68.868 -0.571 0.000 0.971 287 T HN 0.279 nan 8.240 nan 0.000 0.497 288 N N 0.431 118.965 118.700 -0.277 0.000 2.735 288 N HA -0.226 4.514 4.740 -0.000 0.000 0.248 288 N C 0.497 175.912 175.510 -0.158 0.000 1.083 288 N CA 0.385 53.337 53.050 -0.164 0.000 0.703 288 N CB -1.033 37.396 38.487 -0.096 0.000 1.005 288 N HN 0.418 nan 8.380 nan 0.000 0.550 289 S N -0.120 115.474 115.700 -0.177 0.000 2.402 289 S HA -0.038 4.432 4.470 -0.000 0.000 0.229 289 S C 1.851 176.417 174.600 -0.056 0.000 1.021 289 S CA 0.700 58.754 58.200 -0.243 0.000 0.974 289 S CB 0.134 63.321 63.200 -0.021 0.000 0.800 289 S HN 0.366 nan 8.310 nan 0.000 0.484 290 L N 0.826 122.051 121.223 0.003 0.000 2.072 290 L HA -0.032 4.308 4.340 -0.000 0.000 0.205 290 L C 2.762 179.759 176.870 0.213 0.000 1.079 290 L CA 1.090 56.011 54.840 0.134 0.000 0.752 290 L CB -0.636 41.441 42.059 0.030 0.000 0.906 290 L HN 0.308 nan 8.230 nan 0.000 0.436 291 A N -0.616 122.256 122.820 0.087 0.000 1.898 291 A HA -0.273 4.047 4.320 -0.000 0.000 0.216 291 A C 2.199 179.809 177.584 0.043 0.000 1.181 291 A CA 1.316 53.388 52.037 0.059 0.000 0.620 291 A CB -0.867 18.150 19.000 0.028 0.000 0.819 291 A HN 0.456 nan 8.150 nan 0.000 0.442 292 Y N 1.381 121.622 120.300 -0.099 0.000 2.165 292 Y HA -0.224 4.326 4.550 -0.001 0.000 0.286 292 Y C 2.604 178.517 175.900 0.022 0.000 1.155 292 Y CA 2.425 60.456 58.100 -0.114 0.000 1.164 292 Y CB -0.614 37.560 38.460 -0.476 0.000 0.978 292 Y HN 0.312 nan 8.280 nan 0.000 0.513 293 T N 0.635 115.310 114.554 0.202 0.000 2.737 293 T HA -0.207 4.143 4.350 -0.000 0.000 0.265 293 T C 1.877 176.486 174.700 -0.152 0.000 1.038 293 T CA 1.690 63.896 62.100 0.178 0.000 1.144 293 T CB -0.328 68.766 68.868 0.376 0.000 0.866 293 T HN 0.311 nan 8.240 nan 0.000 0.434 294 K N 1.370 121.614 120.400 -0.260 0.000 2.044 294 K HA -0.213 4.107 4.320 -0.000 0.000 0.210 294 K C 2.317 178.752 176.600 -0.275 0.000 1.049 294 K CA 1.642 57.646 56.287 -0.471 0.000 0.927 294 K CB -0.285 32.028 32.500 -0.311 0.000 0.713 294 K HN 0.298 nan 8.250 nan 0.000 0.443 295 N N -0.154 118.432 118.700 -0.190 0.000 2.188 295 N HA -0.185 4.555 4.740 -0.000 0.000 0.184 295 N C 1.905 177.295 175.510 -0.199 0.000 1.018 295 N CA 1.050 53.993 53.050 -0.178 0.000 0.858 295 N CB -0.149 38.240 38.487 -0.162 0.000 0.989 295 N HN 0.222 nan 8.380 nan 0.000 0.426 296 F N 1.727 121.451 119.950 -0.376 0.000 2.102 296 F HA -0.039 4.488 4.527 -0.000 0.000 0.298 296 F C 2.276 177.899 175.800 -0.295 0.000 1.105 296 F CA 1.066 58.859 58.000 -0.344 0.000 1.239 296 F CB -0.192 38.595 39.000 -0.355 0.000 0.991 296 F HN -0.026 nan 8.300 nan 0.000 0.474 297 I N 0.481 120.964 120.570 -0.145 0.000 2.127 297 I HA -0.407 3.762 4.170 -0.000 0.000 0.241 297 I C 1.999 177.989 176.117 -0.213 0.000 1.075 297 I CA 2.173 63.353 61.300 -0.199 0.000 1.334 297 I CB -0.823 37.020 38.000 -0.262 0.000 1.040 297 I HN 0.208 nan 8.210 nan 0.000 0.405 298 N N 0.082 118.658 118.700 -0.206 0.000 2.137 298 N HA -0.254 4.486 4.740 -0.000 0.000 0.190 298 N C 1.838 177.245 175.510 -0.173 0.000 1.017 298 N CA 1.173 54.123 53.050 -0.166 0.000 0.859 298 N CB -0.106 38.294 38.487 -0.145 0.000 1.002 298 N HN 0.482 nan 8.380 nan 0.000 0.428 299 Q N 0.706 120.365 119.800 -0.236 0.000 2.046 299 Q HA -0.089 4.251 4.340 -0.000 0.000 0.200 299 Q C 2.251 178.107 176.000 -0.240 0.000 0.975 299 Q CA 0.911 56.567 55.803 -0.245 0.000 0.836 299 Q CB -0.199 28.332 28.738 -0.345 0.000 0.896 299 Q HN 0.422 nan 8.270 nan 0.000 0.428 300 L N 0.249 121.283 121.223 -0.315 0.000 2.013 300 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 300 L C 2.437 179.219 176.870 -0.146 0.000 1.073 300 L CA 1.041 55.735 54.840 -0.244 0.000 0.753 300 L CB -0.622 41.295 42.059 -0.238 0.000 0.890 300 L HN 0.107 nan 8.230 nan 0.000 0.432 301 V N -0.052 119.785 119.914 -0.129 0.000 2.343 301 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 301 V C 2.171 178.242 176.094 -0.038 0.000 1.051 301 V CA 1.821 64.076 62.300 -0.075 0.000 1.036 301 V CB -0.721 31.059 31.823 -0.072 0.000 0.654 301 V HN 0.499 nan 8.190 nan 0.000 0.451 302 N N -0.114 118.553 118.700 -0.056 0.000 2.272 302 N HA -0.152 4.587 4.740 -0.000 0.000 0.185 302 N C 1.730 177.241 175.510 0.002 0.000 1.014 302 N CA 1.414 54.446 53.050 -0.031 0.000 0.870 302 N CB -0.395 38.062 38.487 -0.050 0.000 0.975 302 N HN 0.454 nan 8.380 nan 0.000 0.433 303 M N -0.062 119.541 119.600 0.005 0.000 2.202 303 M HA -0.075 4.405 4.480 -0.000 0.000 0.262 303 M C 1.675 178.078 176.300 0.172 0.000 1.063 303 M CA 1.222 56.573 55.300 0.085 0.000 1.097 303 M CB -0.084 32.568 32.600 0.085 0.000 1.382 303 M HN 0.095 nan 8.290 nan 0.000 0.413 304 I N -0.881 119.772 120.570 0.138 0.000 2.867 304 I HA -0.172 3.998 4.170 -0.000 0.000 0.265 304 I C 2.088 178.282 176.117 0.128 0.000 1.162 304 I CA 0.743 62.165 61.300 0.202 0.000 1.471 304 I CB -0.138 37.988 38.000 0.210 0.000 1.123 304 I HN 0.188 nan 8.210 nan 0.000 0.440 305 K N 0.891 121.335 120.400 0.073 0.000 2.057 305 K HA -0.047 4.273 4.320 -0.000 0.000 0.206 305 K C 0.789 177.406 176.600 0.028 0.000 1.050 305 K CA 0.998 57.311 56.287 0.043 0.000 0.935 305 K CB -0.024 32.488 32.500 0.020 0.000 0.715 305 K HN 0.220 nan 8.250 nan 0.000 0.439 306 N N 1.828 120.541 118.700 0.023 0.000 2.378 306 N HA -0.032 4.707 4.740 -0.000 0.000 0.243 306 N C -0.842 174.665 175.510 -0.004 0.000 1.137 306 N CA 0.302 53.355 53.050 0.005 0.000 0.862 306 N CB 0.379 38.863 38.487 -0.004 0.000 1.116 306 N HN 0.123 nan 8.380 nan 0.000 0.499 307 D N 0.313 120.717 120.400 0.008 0.000 2.564 307 D HA 0.179 4.819 4.640 -0.000 0.000 0.226 307 D C 0.736 177.012 176.300 -0.040 0.000 1.149 307 D CA -0.280 53.701 54.000 -0.032 0.000 0.994 307 D CB 0.032 40.841 40.800 0.016 0.000 1.029 307 D HN -0.055 nan 8.370 nan 0.000 0.517 308 N N 1.713 120.383 118.700 -0.049 0.000 2.300 308 N HA -0.086 4.654 4.740 -0.000 0.000 0.179 308 N C 0.703 176.180 175.510 -0.054 0.000 1.016 308 N CA 0.641 53.666 53.050 -0.042 0.000 0.876 308 N CB 0.182 38.648 38.487 -0.035 0.000 0.979 308 N HN 0.592 nan 8.380 nan 0.000 0.432 309 E N 1.173 121.323 120.200 -0.083 0.000 2.494 309 E HA 0.067 4.417 4.350 -0.000 0.000 0.193 309 E C -0.445 176.087 176.600 -0.114 0.000 1.074 309 E CA -0.181 56.163 56.400 -0.094 0.000 0.867 309 E CB -0.262 29.369 29.700 -0.114 0.000 0.924 309 E HN 0.219 nan 8.360 nan 0.000 0.502 310 N N 1.992 120.631 118.700 -0.101 0.000 2.688 310 N HA -0.224 4.516 4.740 -0.000 0.000 0.258 310 N C 0.703 176.095 175.510 -0.197 0.000 1.016 310 N CA 0.849 53.851 53.050 -0.080 0.000 0.747 310 N CB -0.576 37.910 38.487 -0.002 0.000 0.895 310 N HN 0.379 nan 8.380 nan 0.000 0.543 311 K N -0.417 119.784 120.400 -0.332 0.000 2.243 311 K HA -0.053 4.266 4.320 -0.000 0.000 0.201 311 K C 1.144 177.525 176.600 -0.364 0.000 1.051 311 K CA 0.893 56.883 56.287 -0.496 0.000 0.970 311 K CB 0.174 32.294 32.500 -0.634 0.000 0.755 311 K HN 0.478 nan 8.250 nan 0.000 0.465 312 Y N 0.269 120.575 120.300 0.010 0.000 2.506 312 Y HA 0.202 4.752 4.550 -0.000 0.000 0.287 312 Y C 0.773 176.824 175.900 0.251 0.000 1.147 312 Y CA -1.013 57.200 58.100 0.189 0.000 1.241 312 Y CB 0.389 38.989 38.460 0.233 0.000 1.279 312 Y HN -0.185 nan 8.280 nan 0.000 0.527 313 L N 3.453 124.831 121.223 0.258 0.000 2.483 313 L HA 0.067 4.406 4.340 -0.000 0.000 0.275 313 L C -1.915 175.023 176.870 0.113 0.000 1.220 313 L CA -1.837 53.015 54.840 0.021 0.000 0.833 313 L CB 0.017 42.079 42.059 0.005 0.000 1.102 313 L HN -0.071 nan 8.230 nan 0.000 0.490 314 P HA 0.000 nan 4.420 nan 0.000 0.216 314 P CA 0.000 63.034 63.100 -0.110 0.000 0.800 314 P CB 0.000 31.595 31.700 -0.174 0.000 0.726