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 2z52_1_B DATA FIRST_RESID 4 DATA SEQUENCE NKMEAKIDEL INNDPVWSSQ NESLISKPYN HILLXXXXXF RLNLIVQINR 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 XXXXXXFAED 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 -0.001 0.000 0.885 4 N CB 0.000 38.487 38.487 -0.001 0.000 1.341 5 K N 1.372 121.772 120.400 -0.001 0.000 2.097 5 K HA 0.113 4.433 4.320 0.001 0.000 0.206 5 K C 1.746 178.346 176.600 -0.000 0.000 1.049 5 K CA 1.259 57.546 56.287 -0.001 0.000 0.933 5 K CB -0.269 32.231 32.500 -0.001 0.000 0.717 5 K HN 0.375 nan 8.250 nan 0.000 0.442 6 M N 0.692 120.292 119.600 -0.000 0.000 2.086 6 M HA -0.171 4.310 4.480 0.001 0.000 0.261 6 M C 1.315 177.615 176.300 0.000 0.000 1.067 6 M CA 1.898 57.197 55.300 -0.000 0.000 1.116 6 M CB -0.405 32.195 32.600 -0.000 0.000 1.348 6 M HN 0.190 nan 8.290 nan 0.000 0.407 7 E N 0.160 120.359 120.200 -0.000 0.000 2.150 7 E HA -0.109 4.242 4.350 0.001 0.000 0.193 7 E C 1.990 178.590 176.600 0.000 0.000 0.985 7 E CA 1.144 57.544 56.400 -0.000 0.000 0.814 7 E CB -0.170 29.529 29.700 -0.000 0.000 0.752 7 E HN 0.661 nan 8.360 nan 0.000 0.466 8 A N 1.739 124.559 122.820 0.000 0.000 1.930 8 A HA -0.183 4.138 4.320 0.001 0.000 0.217 8 A C 1.946 179.530 177.584 0.001 0.000 1.175 8 A CA 1.202 53.239 52.037 0.000 0.000 0.627 8 A CB -0.164 18.836 19.000 -0.000 0.000 0.815 8 A HN 0.023 nan 8.150 nan 0.000 0.443 9 K N -0.473 119.928 120.400 0.001 0.000 2.057 9 K HA -0.040 4.280 4.320 0.001 0.000 0.206 9 K C 1.753 178.355 176.600 0.002 0.000 1.050 9 K CA 1.116 57.404 56.287 0.001 0.000 0.935 9 K CB -0.274 32.227 32.500 0.001 0.000 0.715 9 K HN 0.354 nan 8.250 nan 0.000 0.439 10 I N 1.818 122.389 120.570 0.002 0.000 2.226 10 I HA -0.244 3.926 4.170 0.001 0.000 0.245 10 I C 2.123 178.241 176.117 0.002 0.000 1.100 10 I CA 1.574 62.875 61.300 0.002 0.000 1.374 10 I CB -1.053 36.948 38.000 0.001 0.000 1.057 10 I HN 0.229 nan 8.210 nan 0.000 0.413 11 D N 0.670 121.071 120.400 0.001 0.000 2.117 11 D HA -0.261 4.380 4.640 0.001 0.000 0.197 11 D C 2.228 178.529 176.300 0.002 0.000 0.987 11 D CA 1.390 55.391 54.000 0.001 0.000 0.829 11 D CB 0.043 40.843 40.800 0.000 0.000 0.961 11 D HN 0.377 nan 8.370 nan 0.000 0.460 12 E N -0.666 119.536 120.200 0.002 0.000 2.110 12 E HA -0.188 4.163 4.350 0.001 0.000 0.193 12 E C 2.105 178.708 176.600 0.005 0.000 0.988 12 E CA 0.550 56.952 56.400 0.003 0.000 0.804 12 E CB -0.133 29.569 29.700 0.003 0.000 0.745 12 E HN 0.310 nan 8.360 nan 0.000 0.458 13 L N 1.650 122.876 121.223 0.006 0.000 1.994 13 L HA -0.150 4.191 4.340 0.001 0.000 0.208 13 L C 2.391 179.266 176.870 0.007 0.000 1.071 13 L CA 1.811 56.656 54.840 0.008 0.000 0.745 13 L CB -0.483 41.581 42.059 0.008 0.000 0.892 13 L HN 0.404 nan 8.230 nan 0.000 0.431 14 I N -3.750 116.822 120.570 0.004 0.000 2.928 14 I HA -0.079 4.092 4.170 0.001 0.000 0.266 14 I C 1.408 177.526 176.117 0.001 0.000 1.234 14 I CA 1.078 62.380 61.300 0.002 0.000 1.483 14 I CB -0.640 37.359 38.000 -0.000 0.000 1.097 14 I HN 0.259 nan 8.210 nan 0.000 0.455 15 N N 1.659 120.360 118.700 0.002 0.000 2.398 15 N HA 0.110 4.851 4.740 0.001 0.000 0.188 15 N C -0.143 175.368 175.510 0.003 0.000 1.122 15 N CA 0.178 53.228 53.050 0.001 0.000 0.866 15 N CB 0.096 38.583 38.487 0.001 0.000 0.970 15 N HN 0.467 nan 8.380 nan 0.000 0.462 16 N N 0.600 119.303 118.700 0.005 0.000 2.402 16 N HA 0.170 4.910 4.740 0.001 0.000 0.294 16 N C -0.853 174.663 175.510 0.010 0.000 1.203 16 N CA -0.433 52.623 53.050 0.009 0.000 0.838 16 N CB 1.392 39.886 38.487 0.013 0.000 1.306 16 N HN -0.111 nan 8.380 nan 0.000 0.510 17 D N 0.940 121.348 120.400 0.013 0.000 2.378 17 D HA 0.150 4.790 4.640 0.001 0.000 0.238 17 D C -1.878 174.439 176.300 0.028 0.000 1.180 17 D CA -0.322 53.687 54.000 0.016 0.000 0.895 17 D CB 0.065 40.878 40.800 0.021 0.000 1.192 17 D HN 0.255 nan 8.370 nan 0.000 0.438 18 P HA 0.018 nan 4.420 nan 0.000 0.268 18 P C -0.489 176.868 177.300 0.096 0.000 1.204 18 P CA -0.272 62.857 63.100 0.047 0.000 0.768 18 P CB 0.478 32.192 31.700 0.024 0.000 0.842 19 V N 4.905 124.884 119.914 0.107 0.000 2.508 19 V HA 0.129 4.250 4.120 0.001 0.000 0.281 19 V C 0.057 176.301 176.094 0.250 0.000 1.041 19 V CA 0.192 62.569 62.300 0.128 0.000 1.016 19 V CB 0.059 31.925 31.823 0.073 0.000 0.984 19 V HN 0.649 nan 8.190 nan 0.000 0.478 20 W N 5.836 127.129 121.300 -0.011 0.000 3.036 20 W HA 0.460 5.121 4.660 0.001 0.000 0.337 20 W C -0.133 176.382 176.519 -0.006 0.000 1.055 20 W CA -0.659 56.678 57.345 -0.013 0.000 1.248 20 W CB 2.224 31.678 29.460 -0.010 0.000 1.335 20 W HN 0.673 nan 8.180 nan 0.000 0.446 21 S N 1.604 116.980 115.700 -0.539 0.000 2.713 21 S HA 0.303 4.774 4.470 0.001 0.000 0.283 21 S C 1.170 175.502 174.600 -0.446 0.000 1.161 21 S CA 0.154 58.123 58.200 -0.384 0.000 0.999 21 S CB 1.720 64.738 63.200 -0.303 0.000 1.039 21 S HN 0.522 nan 8.310 nan 0.000 0.548 22 S N 0.001 115.577 115.700 -0.207 0.000 2.428 22 S HA -0.129 4.341 4.470 0.001 0.000 0.230 22 S C 1.684 176.187 174.600 -0.162 0.000 1.014 22 S CA 0.728 58.853 58.200 -0.123 0.000 0.957 22 S CB -0.737 62.437 63.200 -0.044 0.000 0.784 22 S HN 0.748 nan 8.310 nan 0.000 0.499 23 Q N 1.009 120.687 119.800 -0.203 0.000 2.079 23 Q HA -0.067 4.274 4.340 0.001 0.000 0.200 23 Q C 1.808 177.641 176.000 -0.279 0.000 0.974 23 Q CA 1.371 57.063 55.803 -0.185 0.000 0.840 23 Q CB -0.239 28.400 28.738 -0.165 0.000 0.898 23 Q HN 0.575 nan 8.270 nan 0.000 0.430 24 N N 0.735 119.114 118.700 -0.535 0.000 2.084 24 N HA -0.190 4.551 4.740 0.001 0.000 0.190 24 N C 1.619 176.818 175.510 -0.520 0.000 1.030 24 N CA 1.200 53.745 53.050 -0.840 0.000 0.849 24 N CB -0.264 37.028 38.487 -1.993 0.000 1.012 24 N HN 0.213 nan 8.380 nan 0.000 0.423 25 E N 0.768 120.754 120.200 -0.357 0.000 2.085 25 E HA -0.041 4.310 4.350 0.001 0.000 0.194 25 E C 1.823 178.483 176.600 0.100 0.000 0.994 25 E CA 1.162 57.673 56.400 0.185 0.000 0.801 25 E CB -0.211 29.645 29.700 0.259 0.000 0.743 25 E HN 0.145 nan 8.360 nan 0.000 0.453 26 S N -0.192 115.507 115.700 -0.002 0.000 2.368 26 S HA -0.086 4.385 4.470 0.001 0.000 0.225 26 S C 1.853 176.455 174.600 0.003 0.000 1.030 26 S CA 0.985 59.192 58.200 0.012 0.000 0.999 26 S CB -0.278 62.915 63.200 -0.011 0.000 0.844 26 S HN 0.262 nan 8.310 nan 0.000 0.459 27 L N 0.970 122.174 121.223 -0.032 0.000 2.012 27 L HA -0.109 4.232 4.340 0.001 0.000 0.210 27 L C 2.107 178.971 176.870 -0.010 0.000 1.073 27 L CA 0.976 55.802 54.840 -0.023 0.000 0.748 27 L CB -0.457 41.577 42.059 -0.042 0.000 0.891 27 L HN 0.314 nan 8.230 nan 0.000 0.431 28 I N -0.695 119.895 120.570 0.032 0.000 2.676 28 I HA -0.171 3.999 4.170 0.001 0.000 0.259 28 I C 2.274 178.412 176.117 0.034 0.000 1.194 28 I CA 1.210 62.528 61.300 0.031 0.000 1.473 28 I CB -0.726 37.313 38.000 0.064 0.000 1.096 28 I HN 0.159 nan 8.210 nan 0.000 0.443 29 S N 0.036 115.776 115.700 0.067 0.000 2.558 29 S HA 0.016 4.487 4.470 0.001 0.000 0.217 29 S C 1.765 176.378 174.600 0.021 0.000 0.975 29 S CA 0.029 58.291 58.200 0.104 0.000 0.912 29 S CB 0.150 63.440 63.200 0.151 0.000 0.776 29 S HN 0.381 nan 8.310 nan 0.000 0.526 30 K N 1.675 121.994 120.400 -0.135 0.000 2.034 30 K HA -0.153 4.168 4.320 0.001 0.000 0.214 30 K C -0.977 175.228 176.600 -0.659 0.000 1.051 30 K CA 1.745 57.806 56.287 -0.377 0.000 0.931 30 K CB -1.212 30.965 32.500 -0.537 0.000 0.715 30 K HN 0.265 nan 8.250 nan 0.000 0.446 31 P HA -0.172 nan 4.420 nan 0.000 0.218 31 P C 0.937 178.213 177.300 -0.040 0.000 1.149 31 P CA 1.095 63.908 63.100 -0.479 0.000 0.817 31 P CB 0.004 31.589 31.700 -0.192 0.000 0.785 32 Y N 0.525 120.778 120.300 -0.079 0.000 2.206 32 Y HA -0.089 4.462 4.550 0.001 0.000 0.292 32 Y C 1.986 177.907 175.900 0.034 0.000 1.123 32 Y CA 1.399 59.507 58.100 0.013 0.000 1.142 32 Y CB -0.776 37.702 38.460 0.030 0.000 1.006 32 Y HN -0.166 nan 8.280 nan 0.000 0.518 33 N N -0.380 118.377 118.700 0.094 0.000 2.149 33 N HA -0.254 4.487 4.740 0.001 0.000 0.188 33 N C 1.981 177.490 175.510 -0.002 0.000 1.019 33 N CA 1.630 54.707 53.050 0.045 0.000 0.857 33 N CB -0.888 37.657 38.487 0.097 0.000 0.997 33 N HN 0.570 nan 8.380 nan 0.000 0.426 34 H N 0.591 119.649 119.070 -0.020 0.000 2.352 34 H HA -0.052 4.505 4.556 0.001 0.000 0.299 34 H C 1.968 177.293 175.328 -0.006 0.000 1.097 34 H CA 1.101 57.189 56.048 0.066 0.000 1.311 34 H CB -0.180 29.737 29.762 0.257 0.000 1.377 34 H HN 0.205 nan 8.280 nan 0.000 0.504 35 I N 0.646 121.111 120.570 -0.175 0.000 3.111 35 I HA -0.148 4.023 4.170 0.001 0.000 0.272 35 I C 2.059 178.023 176.117 -0.255 0.000 1.268 35 I CA 0.154 61.311 61.300 -0.239 0.000 1.467 35 I CB -0.034 37.871 38.000 -0.157 0.000 1.087 35 I HN 0.235 nan 8.210 nan 0.000 0.467 36 L N 0.662 121.722 121.223 -0.270 0.000 2.131 36 L HA -0.141 4.200 4.340 0.001 0.000 0.210 36 L C 1.320 178.125 176.870 -0.109 0.000 1.092 36 L CA 0.648 55.375 54.840 -0.188 0.000 0.759 36 L CB -0.520 41.461 42.059 -0.130 0.000 0.903 36 L HN 0.224 nan 8.230 nan 0.000 0.435 44 R N 1.010 121.569 120.500 0.099 0.000 2.148 44 R HA 0.003 4.344 4.340 0.001 0.000 0.223 44 R C 1.751 178.042 176.300 -0.015 0.000 1.088 44 R CA 1.415 57.506 56.100 -0.015 0.000 0.985 44 R CB -0.579 29.623 30.300 -0.162 0.000 0.880 44 R HN 0.396 nan 8.270 nan 0.000 0.451 45 L N 2.431 123.644 121.223 -0.017 0.000 2.156 45 L HA -0.078 4.263 4.340 0.001 0.000 0.208 45 L C 2.034 178.890 176.870 -0.022 0.000 1.095 45 L CA 1.892 56.716 54.840 -0.025 0.000 0.770 45 L CB -0.712 41.326 42.059 -0.035 0.000 0.914 45 L HN 0.312 nan 8.230 nan 0.000 0.439 46 N N -0.406 118.276 118.700 -0.030 0.000 2.039 46 N HA -0.274 4.466 4.740 0.001 0.000 0.193 46 N C 1.888 177.416 175.510 0.030 0.000 1.044 46 N CA 2.091 55.127 53.050 -0.022 0.000 0.847 46 N CB -0.581 37.881 38.487 -0.041 0.000 1.030 46 N HN 0.312 nan 8.380 nan 0.000 0.422 47 L N 0.506 121.771 121.223 0.069 0.000 2.079 47 L HA -0.009 4.332 4.340 0.001 0.000 0.210 47 L C 2.023 178.931 176.870 0.064 0.000 1.081 47 L CA 1.471 56.367 54.840 0.093 0.000 0.752 47 L CB -0.668 41.470 42.059 0.133 0.000 0.896 47 L HN 0.423 nan 8.230 nan 0.000 0.433 48 I N -1.828 118.763 120.570 0.034 0.000 2.142 48 I HA -0.307 3.864 4.170 0.001 0.000 0.240 48 I C 2.373 178.501 176.117 0.018 0.000 1.078 48 I CA 1.364 62.678 61.300 0.022 0.000 1.343 48 I CB -0.425 37.576 38.000 0.002 0.000 1.046 48 I HN 0.086 nan 8.210 nan 0.000 0.405 49 V N 0.450 120.369 119.914 0.009 0.000 2.255 49 V HA -0.315 3.805 4.120 0.001 0.000 0.247 49 V C 2.573 178.671 176.094 0.007 0.000 1.051 49 V CA 1.779 64.080 62.300 0.002 0.000 1.018 49 V CB -0.694 31.124 31.823 -0.008 0.000 0.641 49 V HN 0.450 nan 8.190 nan 0.000 0.445 50 Q N -0.552 119.257 119.800 0.015 0.000 2.045 50 Q HA -0.172 4.169 4.340 0.001 0.000 0.206 50 Q C 2.223 178.228 176.000 0.009 0.000 0.991 50 Q CA 1.655 57.467 55.803 0.015 0.000 0.851 50 Q CB -0.609 28.148 28.738 0.031 0.000 0.911 50 Q HN 0.500 nan 8.270 nan 0.000 0.418 51 I N 1.031 121.615 120.570 0.024 0.000 2.454 51 I HA -0.233 3.938 4.170 0.001 0.000 0.254 51 I C 1.941 178.061 176.117 0.004 0.000 1.156 51 I CA 0.933 62.244 61.300 0.017 0.000 1.433 51 I CB -1.221 36.807 38.000 0.047 0.000 1.082 51 I HN 0.371 nan 8.210 nan 0.000 0.432 52 N N 1.131 119.834 118.700 0.006 0.000 2.520 52 N HA -0.130 4.610 4.740 0.001 0.000 0.185 52 N C 1.842 177.348 175.510 -0.007 0.000 1.068 52 N CA 0.188 53.238 53.050 0.001 0.000 0.911 52 N CB 0.174 38.663 38.487 0.002 0.000 0.961 52 N HN 0.377 nan 8.380 nan 0.000 0.446 53 R N -0.077 120.416 120.500 -0.011 0.000 2.105 53 R HA -0.084 4.257 4.340 0.001 0.000 0.239 53 R C 1.985 178.271 176.300 -0.024 0.000 1.135 53 R CA 1.094 57.184 56.100 -0.017 0.000 0.967 53 R CB -0.055 30.233 30.300 -0.020 0.000 0.861 53 R HN 0.133 nan 8.270 nan 0.000 0.442 54 V N 0.288 120.184 119.914 -0.030 0.000 2.500 54 V HA -0.110 4.011 4.120 0.001 0.000 0.243 54 V C 2.119 178.196 176.094 -0.028 0.000 1.039 54 V CA 1.111 63.387 62.300 -0.039 0.000 1.053 54 V CB -0.126 31.662 31.823 -0.058 0.000 0.695 54 V HN 0.208 nan 8.190 nan 0.000 0.463 55 M N -0.321 119.268 119.600 -0.017 0.000 2.288 55 M HA 0.105 4.585 4.480 0.001 0.000 0.266 55 M C 0.724 177.021 176.300 -0.006 0.000 1.072 55 M CA 0.540 55.834 55.300 -0.009 0.000 1.132 55 M CB -1.164 31.437 32.600 0.001 0.000 1.386 55 M HN 0.432 nan 8.290 nan 0.000 0.432 56 N N 1.922 120.618 118.700 -0.006 0.000 2.714 56 N HA -0.162 4.578 4.740 0.001 0.000 0.252 56 N C -0.707 174.803 175.510 -0.000 0.000 1.014 56 N CA 0.457 53.505 53.050 -0.004 0.000 0.735 56 N CB -1.950 36.533 38.487 -0.007 0.000 0.924 56 N HN 0.421 nan 8.380 nan 0.000 0.540 57 L N 0.511 121.736 121.223 0.003 0.000 2.436 57 L HA 0.325 4.666 4.340 0.001 0.000 0.265 57 L C -1.228 175.644 176.870 0.004 0.000 1.168 57 L CA -1.365 53.479 54.840 0.006 0.000 0.815 57 L CB -0.050 42.015 42.059 0.009 0.000 1.109 57 L HN -0.062 nan 8.230 nan 0.000 0.462 58 P HA 0.057 nan 4.420 nan 0.000 0.270 58 P C -0.134 177.168 177.300 0.004 0.000 1.223 58 P CA -0.289 62.813 63.100 0.004 0.000 0.785 58 P CB 0.897 32.599 31.700 0.004 0.000 0.923 59 K N 0.794 121.196 120.400 0.002 0.000 2.103 59 K HA -0.176 4.145 4.320 0.001 0.000 0.207 59 K C 1.664 178.267 176.600 0.004 0.000 1.048 59 K CA 2.070 58.359 56.287 0.002 0.000 0.930 59 K CB -0.325 32.175 32.500 0.001 0.000 0.716 59 K HN 0.619 nan 8.250 nan 0.000 0.444 60 D N 0.254 120.657 120.400 0.004 0.000 2.224 60 D HA -0.217 4.423 4.640 0.001 0.000 0.205 60 D C 1.802 178.107 176.300 0.007 0.000 0.965 60 D CA 1.160 55.164 54.000 0.005 0.000 0.852 60 D CB -0.089 40.713 40.800 0.005 0.000 0.947 60 D HN 0.271 nan 8.370 nan 0.000 0.494 61 Q N -0.566 119.239 119.800 0.008 0.000 2.137 61 Q HA -0.011 4.329 4.340 0.001 0.000 0.198 61 Q C 2.290 178.297 176.000 0.012 0.000 0.960 61 Q CA 0.216 56.026 55.803 0.011 0.000 0.847 61 Q CB 0.000 28.746 28.738 0.013 0.000 0.915 61 Q HN 0.192 nan 8.270 nan 0.000 0.448 62 L N 0.540 121.769 121.223 0.009 0.000 2.046 62 L HA -0.112 4.229 4.340 0.001 0.000 0.208 62 L C 2.150 179.025 176.870 0.009 0.000 1.077 62 L CA 2.084 56.929 54.840 0.009 0.000 0.747 62 L CB -0.706 41.356 42.059 0.006 0.000 0.896 62 L HN 0.228 nan 8.230 nan 0.000 0.432 63 A N -0.395 122.429 122.820 0.008 0.000 1.902 63 A HA -0.202 4.119 4.320 0.001 0.000 0.217 63 A C 2.257 179.849 177.584 0.012 0.000 1.181 63 A CA 2.141 54.183 52.037 0.009 0.000 0.623 63 A CB -0.873 18.133 19.000 0.009 0.000 0.818 63 A HN 0.508 nan 8.150 nan 0.000 0.443 64 I N -0.652 119.925 120.570 0.012 0.000 2.315 64 I HA -0.192 3.979 4.170 0.001 0.000 0.248 64 I C 2.317 178.444 176.117 0.017 0.000 1.117 64 I CA 0.884 62.192 61.300 0.013 0.000 1.404 64 I CB -0.277 37.730 38.000 0.011 0.000 1.071 64 I HN 0.150 nan 8.210 nan 0.000 0.419 65 V N -0.080 119.845 119.914 0.018 0.000 2.295 65 V HA -0.311 3.810 4.120 0.001 0.000 0.246 65 V C 2.620 178.724 176.094 0.018 0.000 1.049 65 V CA 2.282 64.595 62.300 0.021 0.000 1.024 65 V CB -0.578 31.256 31.823 0.018 0.000 0.648 65 V HN 0.472 nan 8.190 nan 0.000 0.447 66 S N -0.873 114.835 115.700 0.013 0.000 2.383 66 S HA -0.305 4.166 4.470 0.001 0.000 0.229 66 S C 2.028 176.642 174.600 0.023 0.000 1.030 66 S CA 2.139 60.345 58.200 0.010 0.000 1.002 66 S CB -0.221 62.983 63.200 0.007 0.000 0.829 66 S HN 0.708 nan 8.310 nan 0.000 0.467 67 Q N 0.132 119.948 119.800 0.028 0.000 2.119 67 Q HA 0.030 4.371 4.340 0.001 0.000 0.201 67 Q C 2.181 178.208 176.000 0.044 0.000 0.972 67 Q CA 1.640 57.466 55.803 0.038 0.000 0.847 67 Q CB -0.237 28.517 28.738 0.026 0.000 0.903 67 Q HN 0.586 nan 8.270 nan 0.000 0.433 68 I N -0.127 120.466 120.570 0.039 0.000 2.142 68 I HA -0.279 3.891 4.170 0.001 0.000 0.240 68 I C 2.079 178.234 176.117 0.064 0.000 1.078 68 I CA 0.997 62.331 61.300 0.057 0.000 1.343 68 I CB -0.257 37.784 38.000 0.069 0.000 1.046 68 I HN 0.060 nan 8.210 nan 0.000 0.405 69 V N 0.340 120.277 119.914 0.038 0.000 2.407 69 V HA -0.224 3.896 4.120 0.001 0.000 0.248 69 V C 2.453 178.583 176.094 0.060 0.000 1.055 69 V CA 1.623 63.931 62.300 0.013 0.000 1.049 69 V CB -0.693 31.105 31.823 -0.040 0.000 0.662 69 V HN 0.394 nan 8.190 nan 0.000 0.455 70 E N 0.247 120.495 120.200 0.080 0.000 2.072 70 E HA -0.126 4.225 4.350 0.001 0.000 0.191 70 E C 2.262 178.991 176.600 0.215 0.000 0.985 70 E CA 1.078 57.563 56.400 0.143 0.000 0.801 70 E CB -0.319 29.458 29.700 0.128 0.000 0.750 70 E HN 0.521 nan 8.360 nan 0.000 0.452 71 L N 0.516 121.843 121.223 0.173 0.000 2.012 71 L HA -0.202 4.139 4.340 0.001 0.000 0.210 71 L C 2.649 179.635 176.870 0.193 0.000 1.073 71 L CA 1.024 55.964 54.840 0.167 0.000 0.748 71 L CB -0.492 41.582 42.059 0.025 0.000 0.891 71 L HN 0.113 nan 8.230 nan 0.000 0.431 72 L N -1.238 120.064 121.223 0.132 0.000 2.056 72 L HA -0.251 4.089 4.340 0.001 0.000 0.207 72 L C 2.704 179.632 176.870 0.097 0.000 1.078 72 L CA 1.306 56.195 54.840 0.082 0.000 0.749 72 L CB -0.714 41.322 42.059 -0.039 0.000 0.901 72 L HN 0.344 nan 8.230 nan 0.000 0.433 73 H N 0.560 119.640 119.070 0.016 0.000 2.293 73 H HA -0.137 4.420 4.556 0.001 0.000 0.300 73 H C 2.145 177.511 175.328 0.063 0.000 1.082 73 H CA 1.963 58.009 56.048 -0.004 0.000 1.308 73 H CB 0.028 29.763 29.762 -0.044 0.000 1.375 73 H HN 0.184 nan 8.280 nan 0.000 0.495 74 N N -0.109 118.590 118.700 -0.002 0.000 2.166 74 N HA -0.116 4.625 4.740 0.001 0.000 0.186 74 N C 2.033 177.575 175.510 0.053 0.000 1.019 74 N CA 1.380 54.400 53.050 -0.052 0.000 0.856 74 N CB -0.329 38.161 38.487 0.005 0.000 0.993 74 N HN 0.317 nan 8.380 nan 0.000 0.426 75 S N 0.450 116.285 115.700 0.225 0.000 2.383 75 S HA -0.094 4.376 4.470 0.001 0.000 0.227 75 S C 2.177 176.903 174.600 0.210 0.000 1.026 75 S CA 1.192 59.544 58.200 0.253 0.000 0.981 75 S CB -0.256 63.139 63.200 0.326 0.000 0.818 75 S HN 0.584 nan 8.310 nan 0.000 0.472 76 S N 1.990 117.793 115.700 0.171 0.000 2.402 76 S HA 0.035 4.506 4.470 0.001 0.000 0.229 76 S C 1.764 176.367 174.600 0.004 0.000 1.021 76 S CA 0.714 58.968 58.200 0.091 0.000 0.974 76 S CB -0.618 62.566 63.200 -0.028 0.000 0.800 76 S HN 0.449 nan 8.310 nan 0.000 0.484 77 L N 0.507 121.688 121.223 -0.069 0.000 2.131 77 L HA 0.081 4.422 4.340 0.001 0.000 0.206 77 L C 2.595 179.475 176.870 0.017 0.000 1.087 77 L CA 0.771 55.575 54.840 -0.060 0.000 0.767 77 L CB -0.671 41.307 42.059 -0.136 0.000 0.917 77 L HN 0.300 nan 8.230 nan 0.000 0.441 78 L N -0.366 120.883 121.223 0.043 0.000 2.042 78 L HA -0.249 4.091 4.340 0.001 0.000 0.210 78 L C 2.576 179.488 176.870 0.069 0.000 1.076 78 L CA 1.138 56.032 54.840 0.090 0.000 0.749 78 L CB -0.444 41.677 42.059 0.103 0.000 0.893 78 L HN 0.241 nan 8.230 nan 0.000 0.432 79 I N -0.037 120.562 120.570 0.049 0.000 2.286 79 I HA -0.254 3.917 4.170 0.001 0.000 0.245 79 I C 2.215 178.337 176.117 0.007 0.000 1.104 79 I CA 1.598 62.916 61.300 0.029 0.000 1.397 79 I CB -0.935 37.111 38.000 0.076 0.000 1.072 79 I HN 0.325 nan 8.210 nan 0.000 0.417 80 D N 1.080 121.489 120.400 0.015 0.000 2.144 80 D HA -0.226 4.415 4.640 0.001 0.000 0.199 80 D C 1.643 177.944 176.300 0.003 0.000 0.984 80 D CA 1.356 55.360 54.000 0.005 0.000 0.834 80 D CB 0.142 40.946 40.800 0.008 0.000 0.955 80 D HN 0.177 nan 8.370 nan 0.000 0.465 81 D N -0.328 120.087 120.400 0.025 0.000 2.178 81 D HA -0.085 4.556 4.640 0.001 0.000 0.202 81 D C 2.159 178.402 176.300 -0.095 0.000 0.974 81 D CA 0.486 54.521 54.000 0.057 0.000 0.841 81 D CB -0.073 40.836 40.800 0.182 0.000 0.953 81 D HN 0.407 nan 8.370 nan 0.000 0.478 82 I N 0.965 121.384 120.570 -0.252 0.000 2.202 82 I HA -0.203 3.968 4.170 0.001 0.000 0.242 82 I C 2.143 178.131 176.117 -0.215 0.000 1.091 82 I CA 1.024 62.035 61.300 -0.482 0.000 1.368 82 I CB -0.092 37.713 38.000 -0.325 0.000 1.058 82 I HN -0.085 nan 8.210 nan 0.000 0.410 83 E N 0.507 120.645 120.200 -0.102 0.000 2.204 83 E HA -0.206 4.144 4.350 0.001 0.000 0.195 83 E C 0.688 177.268 176.600 -0.033 0.000 0.990 83 E CA 1.037 57.408 56.400 -0.049 0.000 0.821 83 E CB 0.032 29.722 29.700 -0.016 0.000 0.750 83 E HN 0.457 nan 8.360 nan 0.000 0.477 84 D N -0.159 120.224 120.400 -0.028 0.000 2.363 84 D HA 0.000 4.641 4.640 0.001 0.000 0.214 84 D C -0.151 176.149 176.300 0.000 0.000 1.093 84 D CA -0.045 53.954 54.000 -0.002 0.000 0.837 84 D CB -0.012 40.799 40.800 0.019 0.000 0.948 84 D HN -0.025 nan 8.370 nan 0.000 0.507 85 N N 0.776 119.462 118.700 -0.023 0.000 2.714 85 N HA -0.240 4.501 4.740 0.001 0.000 0.252 85 N C -0.759 174.797 175.510 0.077 0.000 1.014 85 N CA 0.672 53.733 53.050 0.018 0.000 0.735 85 N CB -0.968 37.523 38.487 0.006 0.000 0.924 85 N HN 0.249 nan 8.380 nan 0.000 0.540 86 A N 0.629 123.523 122.820 0.123 0.000 2.328 86 A HA 0.516 4.837 4.320 0.001 0.000 0.284 86 A C -0.803 176.839 177.584 0.096 0.000 1.160 86 A CA -0.788 51.304 52.037 0.092 0.000 0.818 86 A CB 0.834 19.881 19.000 0.078 0.000 1.087 86 A HN 0.307 nan 8.150 nan 0.000 0.504 87 P HA 0.135 nan 4.420 nan 0.000 0.234 87 P C -0.167 177.078 177.300 -0.093 0.000 1.175 87 P CA 0.667 63.721 63.100 -0.077 0.000 0.801 87 P CB 0.263 31.897 31.700 -0.110 0.000 0.891 88 L N -0.710 120.466 121.223 -0.079 0.000 2.445 88 L HA 0.625 4.965 4.340 0.001 0.000 0.262 88 L C -0.316 176.550 176.870 -0.007 0.000 0.974 88 L CA -1.048 53.757 54.840 -0.059 0.000 0.822 88 L CB 2.721 44.704 42.059 -0.125 0.000 1.339 88 L HN -0.254 nan 8.230 nan 0.000 0.409 89 R N 1.675 122.190 120.500 0.024 0.000 2.548 89 R HA 0.527 4.868 4.340 0.001 0.000 0.280 89 R C -0.763 175.559 176.300 0.036 0.000 1.061 89 R CA -0.676 55.449 56.100 0.041 0.000 0.915 89 R CB 1.219 31.551 30.300 0.053 0.000 1.210 89 R HN 0.528 nan 8.270 nan 0.000 0.442 90 R N 3.341 123.869 120.500 0.046 0.000 3.416 90 R HA -0.201 4.139 4.340 0.001 0.000 0.263 90 R C 0.590 176.915 176.300 0.040 0.000 1.053 90 R CA 1.001 57.127 56.100 0.043 0.000 0.705 90 R CB -1.943 28.369 30.300 0.019 0.000 1.124 90 R HN 1.250 nan 8.270 nan 0.000 0.444 91 G N -0.342 108.493 108.800 0.058 0.000 2.180 91 G HA2 -0.405 3.556 3.960 0.001 0.000 0.263 91 G HA3 -0.405 3.556 3.960 0.001 0.000 0.263 91 G C -0.020 174.906 174.900 0.043 0.000 0.989 91 G CA 0.967 46.106 45.100 0.065 0.000 0.692 91 G HN 0.587 nan 8.290 nan 0.000 0.526 92 Q N -0.478 119.341 119.800 0.032 0.000 2.433 92 Q HA 0.597 4.938 4.340 0.001 0.000 0.279 92 Q C -0.074 175.961 176.000 0.059 0.000 1.105 92 Q CA -0.463 55.366 55.803 0.043 0.000 0.815 92 Q CB 1.300 30.049 28.738 0.019 0.000 1.403 92 Q HN 0.154 nan 8.270 nan 0.000 0.435 93 T N 2.614 117.207 114.554 0.066 0.000 2.908 93 T HA 0.060 4.411 4.350 0.001 0.000 0.301 93 T C -0.049 174.687 174.700 0.059 0.000 1.019 93 T CA 0.395 62.498 62.100 0.005 0.000 1.152 93 T CB 0.119 68.955 68.868 -0.053 0.000 0.966 93 T HN 0.688 nan 8.240 nan 0.000 0.540 94 T N 1.832 116.356 114.554 -0.050 0.000 2.932 94 T HA 0.084 4.434 4.350 0.001 0.000 0.312 94 T C 1.642 176.274 174.700 -0.113 0.000 1.071 94 T CA -0.700 61.385 62.100 -0.024 0.000 1.128 94 T CB 0.622 69.436 68.868 -0.089 0.000 0.984 94 T HN 0.421 nan 8.240 nan 0.000 0.549 95 S N 1.710 117.461 115.700 0.084 0.000 2.374 95 S HA -0.224 4.247 4.470 0.001 0.000 0.227 95 S C 1.774 176.432 174.600 0.096 0.000 1.037 95 S CA 1.955 60.214 58.200 0.098 0.000 1.024 95 S CB -0.820 62.562 63.200 0.303 0.000 0.861 95 S HN 1.080 nan 8.310 nan 0.000 0.456 96 H N 0.601 119.724 119.070 0.088 0.000 2.489 96 H HA 0.147 4.704 4.556 0.001 0.000 0.293 96 H C 1.582 176.912 175.328 0.003 0.000 1.066 96 H CA 0.971 57.058 56.048 0.065 0.000 1.305 96 H CB -0.456 29.334 29.762 0.047 0.000 1.386 96 H HN 0.313 nan 8.280 nan 0.000 0.551 97 L N -0.193 120.749 121.223 -0.468 0.000 2.418 97 L HA 0.086 4.427 4.340 0.001 0.000 0.218 97 L C 1.692 178.400 176.870 -0.270 0.000 1.125 97 L CA 0.466 55.113 54.840 -0.322 0.000 0.835 97 L CB -0.021 41.823 42.059 -0.358 0.000 0.953 97 L HN 0.375 nan 8.230 nan 0.000 0.454 98 I N -1.806 118.547 120.570 -0.360 0.000 2.729 98 I HA -0.077 4.093 4.170 0.001 0.000 0.256 98 I C 1.399 177.148 176.117 -0.613 0.000 1.115 98 I CA 0.871 61.815 61.300 -0.594 0.000 1.446 98 I CB 0.095 37.492 38.000 -1.005 0.000 1.176 98 I HN 0.016 nan 8.210 nan 0.000 0.446 99 F N 1.190 121.082 119.950 -0.097 0.000 2.695 99 F HA 0.470 4.998 4.527 0.002 0.000 0.303 99 F C 1.122 176.918 175.800 -0.007 0.000 1.091 99 F CA 0.087 58.062 58.000 -0.040 0.000 1.300 99 F CB 0.030 39.016 39.000 -0.023 0.000 1.071 99 F HN 0.085 nan 8.300 nan 0.000 0.578 100 G N 0.179 109.058 108.800 0.132 0.000 2.690 100 G HA2 -0.148 3.813 3.960 0.001 0.000 0.686 100 G HA3 -0.148 3.813 3.960 0.001 0.000 0.686 100 G C 0.306 175.300 174.900 0.157 0.000 1.277 100 G CA -0.618 44.552 45.100 0.116 0.000 0.799 100 G HN -0.112 nan 8.290 nan 0.000 0.613 101 V N 2.196 122.188 119.914 0.131 0.000 2.358 101 V HA -0.093 4.027 4.120 0.001 0.000 0.246 101 V C 0.599 176.736 176.094 0.071 0.000 1.047 101 V CA 2.871 65.232 62.300 0.101 0.000 1.035 101 V CB -1.066 30.785 31.823 0.047 0.000 0.658 101 V HN 0.647 nan 8.190 nan 0.000 0.452 102 P HA -0.125 nan 4.420 nan 0.000 0.213 102 P C 2.072 179.401 177.300 0.050 0.000 1.170 102 P CA 1.899 65.026 63.100 0.046 0.000 0.902 102 P CB -0.104 31.620 31.700 0.040 0.000 0.789 103 S N -1.178 114.564 115.700 0.070 0.000 2.368 103 S HA -0.132 4.338 4.470 0.001 0.000 0.225 103 S C 1.928 176.561 174.600 0.056 0.000 1.030 103 S CA 1.893 60.130 58.200 0.062 0.000 0.999 103 S CB -1.398 61.857 63.200 0.091 0.000 0.844 103 S HN 0.280 nan 8.310 nan 0.000 0.459 104 T N 2.443 117.053 114.554 0.093 0.000 2.746 104 T HA 0.044 4.395 4.350 0.001 0.000 0.267 104 T C 1.726 176.457 174.700 0.052 0.000 1.039 104 T CA 0.972 63.129 62.100 0.095 0.000 1.142 104 T CB -0.345 68.624 68.868 0.169 0.000 0.866 104 T HN 0.306 nan 8.240 nan 0.000 0.444 105 I N 1.653 122.244 120.570 0.035 0.000 2.142 105 I HA -0.197 3.974 4.170 0.001 0.000 0.240 105 I C 2.762 178.872 176.117 -0.012 0.000 1.078 105 I CA 1.147 62.449 61.300 0.003 0.000 1.343 105 I CB -0.419 37.587 38.000 0.009 0.000 1.046 105 I HN 0.319 nan 8.210 nan 0.000 0.405 106 N N 0.469 119.174 118.700 0.007 0.000 2.120 106 N HA -0.170 4.570 4.740 0.001 0.000 0.188 106 N C 1.746 177.271 175.510 0.024 0.000 1.024 106 N CA 2.036 55.090 53.050 0.007 0.000 0.852 106 N CB 0.048 38.534 38.487 -0.002 0.000 1.003 106 N HN 0.263 nan 8.380 nan 0.000 0.424 107 T N 0.752 115.325 114.554 0.031 0.000 2.777 107 T HA -0.001 4.350 4.350 0.001 0.000 0.266 107 T C 1.958 176.704 174.700 0.076 0.000 1.040 107 T CA 1.255 63.404 62.100 0.083 0.000 1.141 107 T CB -0.349 68.559 68.868 0.067 0.000 0.868 107 T HN 0.431 nan 8.240 nan 0.000 0.444 108 A N 1.993 124.807 122.820 -0.012 0.000 1.877 108 A HA -0.141 4.180 4.320 0.001 0.000 0.216 108 A C 2.160 179.447 177.584 -0.495 0.000 1.186 108 A CA 1.751 53.701 52.037 -0.145 0.000 0.620 108 A CB -0.851 18.067 19.000 -0.137 0.000 0.822 108 A HN 0.597 nan 8.150 nan 0.000 0.443 109 N N -1.873 116.565 118.700 -0.436 0.000 2.120 109 N HA -0.217 4.524 4.740 0.001 0.000 0.188 109 N C 1.779 177.269 175.510 -0.033 0.000 1.024 109 N CA 1.570 54.343 53.050 -0.461 0.000 0.852 109 N CB -0.311 38.128 38.487 -0.080 0.000 1.003 109 N HN 0.628 nan 8.380 nan 0.000 0.424 110 Y N 1.699 121.974 120.300 -0.042 0.000 2.165 110 Y HA -0.141 4.410 4.550 0.001 0.000 0.286 110 Y C 2.128 178.054 175.900 0.043 0.000 1.155 110 Y CA 1.401 59.536 58.100 0.058 0.000 1.164 110 Y CB -0.157 38.291 38.460 -0.020 0.000 0.978 110 Y HN 0.029 nan 8.280 nan 0.000 0.513 111 M N -0.885 118.629 119.600 -0.143 0.000 2.374 111 M HA -0.211 4.270 4.480 0.001 0.000 0.264 111 M C 1.917 178.192 176.300 -0.042 0.000 1.067 111 M CA 1.118 56.270 55.300 -0.246 0.000 1.103 111 M CB -1.570 30.881 32.600 -0.248 0.000 1.402 111 M HN 0.485 nan 8.290 nan 0.000 0.444 112 Y N -1.070 119.133 120.300 -0.162 0.000 2.181 112 Y HA -0.229 4.321 4.550 0.001 0.000 0.288 112 Y C 2.139 177.835 175.900 -0.341 0.000 1.146 112 Y CA 0.715 58.660 58.100 -0.258 0.000 1.164 112 Y CB -0.410 37.774 38.460 -0.460 0.000 0.982 112 Y HN 0.069 nan 8.280 nan 0.000 0.515 113 F N -0.579 119.449 119.950 0.129 0.000 2.456 113 F HA -0.070 4.457 4.527 0.001 0.000 0.298 113 F C 2.203 177.922 175.800 -0.135 0.000 1.104 113 F CA 0.405 58.409 58.000 0.006 0.000 1.435 113 F CB -0.107 38.892 39.000 -0.002 0.000 1.078 113 F HN -0.137 nan 8.300 nan 0.000 0.546 114 R N 0.405 120.818 120.500 -0.145 0.000 2.090 114 R HA -0.001 4.340 4.340 0.001 0.000 0.228 114 R C 2.374 178.594 176.300 -0.132 0.000 1.110 114 R CA 1.147 57.107 56.100 -0.233 0.000 0.973 114 R CB -1.163 28.887 30.300 -0.417 0.000 0.869 114 R HN 0.288 nan 8.270 nan 0.000 0.440 115 A N 1.266 124.038 122.820 -0.080 0.000 1.902 115 A HA -0.143 4.178 4.320 0.001 0.000 0.217 115 A C 2.239 179.743 177.584 -0.135 0.000 1.181 115 A CA 1.433 53.460 52.037 -0.015 0.000 0.623 115 A CB -0.463 18.614 19.000 0.127 0.000 0.818 115 A HN 0.286 nan 8.150 nan 0.000 0.443 116 M N -0.945 118.504 119.600 -0.251 0.000 2.108 116 M HA -0.252 4.228 4.480 0.001 0.000 0.261 116 M C 2.306 178.404 176.300 -0.336 0.000 1.066 116 M CA 2.218 57.127 55.300 -0.651 0.000 1.107 116 M CB -0.203 32.158 32.600 -0.397 0.000 1.356 116 M HN 0.581 nan 8.290 nan 0.000 0.406 117 Q N 0.146 119.854 119.800 -0.154 0.000 2.167 117 Q HA -0.120 4.221 4.340 0.001 0.000 0.202 117 Q C 1.897 177.850 176.000 -0.078 0.000 0.970 117 Q CA 1.122 56.871 55.803 -0.089 0.000 0.855 117 Q CB -0.072 28.629 28.738 -0.062 0.000 0.911 117 Q HN 0.606 nan 8.270 nan 0.000 0.438 118 L N -0.523 120.646 121.223 -0.089 0.000 2.201 118 L HA -0.141 4.199 4.340 0.001 0.000 0.212 118 L C 2.185 179.030 176.870 -0.042 0.000 1.105 118 L CA 0.307 55.115 54.840 -0.053 0.000 0.775 118 L CB -0.242 41.793 42.059 -0.039 0.000 0.913 118 L HN 0.116 nan 8.230 nan 0.000 0.440 119 V N -0.491 119.366 119.914 -0.095 0.000 2.332 119 V HA -0.300 3.821 4.120 0.001 0.000 0.248 119 V C 2.524 178.664 176.094 0.078 0.000 1.055 119 V CA 2.152 64.415 62.300 -0.060 0.000 1.038 119 V CB -0.512 31.179 31.823 -0.219 0.000 0.651 119 V HN 0.451 nan 8.190 nan 0.000 0.450 120 S N -0.270 115.506 115.700 0.126 0.000 2.419 120 S HA -0.285 4.186 4.470 0.001 0.000 0.235 120 S C 1.714 176.334 174.600 0.032 0.000 1.019 120 S CA 1.443 59.737 58.200 0.157 0.000 0.982 120 S CB -0.368 62.834 63.200 0.004 0.000 0.789 120 S HN 0.740 nan 8.310 nan 0.000 0.490 121 Q N 0.164 119.973 119.800 0.016 0.000 2.365 121 Q HA 0.285 4.625 4.340 0.001 0.000 0.203 121 Q C 1.488 177.498 176.000 0.017 0.000 0.929 121 Q CA 0.038 55.841 55.803 0.000 0.000 0.948 121 Q CB -0.174 28.558 28.738 -0.010 0.000 1.043 121 Q HN 0.484 nan 8.270 nan 0.000 0.505 122 L N -0.588 120.661 121.223 0.044 0.000 2.179 122 L HA 0.044 4.385 4.340 0.001 0.000 0.208 122 L C 1.058 177.957 176.870 0.048 0.000 1.096 122 L CA 0.740 55.606 54.840 0.044 0.000 0.779 122 L CB 0.451 42.542 42.059 0.052 0.000 0.922 122 L HN 0.061 nan 8.230 nan 0.000 0.443 123 T N -2.553 112.041 114.554 0.066 0.000 2.830 123 T HA 0.228 4.579 4.350 0.001 0.000 0.322 123 T C 0.311 175.029 174.700 0.030 0.000 1.501 123 T CA 0.005 62.137 62.100 0.054 0.000 1.036 123 T CB 1.523 70.438 68.868 0.080 0.000 1.379 123 T HN 0.084 nan 8.240 nan 0.000 0.493 124 T N -0.355 114.200 114.554 0.002 0.000 3.044 124 T HA 0.374 4.724 4.350 0.001 0.000 0.260 124 T C 0.345 175.038 174.700 -0.012 0.000 1.019 124 T CA -0.287 61.787 62.100 -0.043 0.000 0.921 124 T CB -0.097 68.740 68.868 -0.051 0.000 1.053 124 T HN 0.501 nan 8.240 nan 0.000 0.533 125 K N 2.441 122.860 120.400 0.032 0.000 2.412 125 K HA 0.122 4.442 4.320 0.001 0.000 0.284 125 K C 0.807 177.458 176.600 0.085 0.000 1.046 125 K CA -0.235 56.080 56.287 0.046 0.000 0.999 125 K CB 0.801 33.331 32.500 0.050 0.000 0.941 125 K HN 0.163 nan 8.250 nan 0.000 0.474 126 E N 3.014 123.256 120.200 0.070 0.000 2.110 126 E HA -0.133 4.217 4.350 0.001 0.000 0.193 126 E C -0.926 175.781 176.600 0.178 0.000 0.988 126 E CA 1.467 57.934 56.400 0.112 0.000 0.804 126 E CB -0.846 28.894 29.700 0.068 0.000 0.745 126 E HN 0.535 nan 8.360 nan 0.000 0.458 127 P HA -0.113 nan 4.420 nan 0.000 0.213 127 P C 1.780 179.158 177.300 0.130 0.000 1.170 127 P CA 0.572 63.743 63.100 0.119 0.000 0.889 127 P CB -0.117 31.623 31.700 0.067 0.000 0.782 128 L N -1.164 120.123 121.223 0.108 0.000 2.043 128 L HA -0.221 4.119 4.340 0.001 0.000 0.212 128 L C 2.418 179.360 176.870 0.120 0.000 1.075 128 L CA 1.862 56.758 54.840 0.094 0.000 0.752 128 L CB -1.610 40.498 42.059 0.081 0.000 0.891 128 L HN -0.060 nan 8.230 nan 0.000 0.432 129 Y N -0.477 119.852 120.300 0.049 0.000 2.128 129 Y HA -0.327 4.224 4.550 0.001 0.000 0.284 129 Y C 2.747 178.690 175.900 0.072 0.000 1.154 129 Y CA 2.261 60.381 58.100 0.034 0.000 1.149 129 Y CB -0.745 37.718 38.460 0.005 0.000 0.976 129 Y HN 0.511 nan 8.280 nan 0.000 0.505 130 H N -0.332 118.693 119.070 -0.075 0.000 2.352 130 H HA -0.188 4.369 4.556 0.001 0.000 0.299 130 H C 1.906 177.136 175.328 -0.163 0.000 1.097 130 H CA 1.515 57.473 56.048 -0.151 0.000 1.311 130 H CB 0.022 29.788 29.762 0.006 0.000 1.377 130 H HN 0.358 nan 8.280 nan 0.000 0.504 131 N N 0.548 119.294 118.700 0.077 0.000 2.069 131 N HA -0.158 4.582 4.740 0.001 0.000 0.191 131 N C 2.130 177.632 175.510 -0.015 0.000 1.031 131 N CA 1.154 54.213 53.050 0.014 0.000 0.852 131 N CB -0.436 38.056 38.487 0.010 0.000 1.018 131 N HN 0.388 nan 8.380 nan 0.000 0.423 132 L N 0.532 121.719 121.223 -0.061 0.000 2.012 132 L HA -0.139 4.202 4.340 0.001 0.000 0.210 132 L C 2.125 178.932 176.870 -0.105 0.000 1.073 132 L CA 0.883 55.679 54.840 -0.073 0.000 0.748 132 L CB -0.446 41.562 42.059 -0.085 0.000 0.891 132 L HN 0.138 nan 8.230 nan 0.000 0.431 133 I N 0.005 120.406 120.570 -0.282 0.000 2.226 133 I HA -0.239 3.932 4.170 0.001 0.000 0.245 133 I C 2.569 178.679 176.117 -0.011 0.000 1.100 133 I CA 1.686 62.837 61.300 -0.248 0.000 1.374 133 I CB -1.232 36.468 38.000 -0.501 0.000 1.057 133 I HN 0.289 nan 8.210 nan 0.000 0.413 134 T N 1.327 115.898 114.554 0.028 0.000 2.788 134 T HA -0.115 4.235 4.350 0.001 0.000 0.268 134 T C 2.063 176.796 174.700 0.054 0.000 1.044 134 T CA 1.182 63.324 62.100 0.069 0.000 1.139 134 T CB -0.197 68.713 68.868 0.069 0.000 0.867 134 T HN 0.223 nan 8.240 nan 0.000 0.454 135 I N 0.196 120.794 120.570 0.047 0.000 2.179 135 I HA -0.124 4.047 4.170 0.001 0.000 0.242 135 I C 2.095 178.246 176.117 0.056 0.000 1.088 135 I CA 1.336 62.660 61.300 0.040 0.000 1.357 135 I CB -0.356 37.666 38.000 0.037 0.000 1.051 135 I HN 0.165 nan 8.210 nan 0.000 0.409 136 F N 1.874 121.785 119.950 -0.065 0.000 2.069 136 F HA -0.303 4.224 4.527 0.001 0.000 0.298 136 F C 2.424 178.180 175.800 -0.074 0.000 1.113 136 F CA 1.947 59.901 58.000 -0.077 0.000 1.214 136 F CB -0.381 38.566 39.000 -0.089 0.000 0.978 136 F HN 0.053 nan 8.300 nan 0.000 0.474 137 N N 0.767 119.585 118.700 0.197 0.000 2.058 137 N HA -0.206 4.535 4.740 0.001 0.000 0.191 137 N C 1.771 177.258 175.510 -0.037 0.000 1.037 137 N CA 2.044 55.142 53.050 0.079 0.000 0.848 137 N CB -0.365 38.190 38.487 0.113 0.000 1.021 137 N HN 0.510 nan 8.380 nan 0.000 0.422 138 E N 0.082 120.270 120.200 -0.020 0.000 2.085 138 E HA -0.156 4.194 4.350 0.001 0.000 0.194 138 E C 1.618 178.174 176.600 -0.073 0.000 0.994 138 E CA 0.914 57.293 56.400 -0.035 0.000 0.801 138 E CB -0.027 29.663 29.700 -0.016 0.000 0.743 138 E HN 0.399 nan 8.360 nan 0.000 0.453 139 E N 0.480 120.613 120.200 -0.111 0.000 2.208 139 E HA -0.100 4.251 4.350 0.001 0.000 0.193 139 E C 2.140 178.622 176.600 -0.196 0.000 0.988 139 E CA 0.374 56.691 56.400 -0.138 0.000 0.828 139 E CB -0.015 29.602 29.700 -0.139 0.000 0.763 139 E HN 0.218 nan 8.360 nan 0.000 0.478 140 L N 0.664 121.711 121.223 -0.293 0.000 2.056 140 L HA -0.087 4.254 4.340 0.001 0.000 0.207 140 L C 2.402 179.247 176.870 -0.042 0.000 1.078 140 L CA 1.060 55.735 54.840 -0.275 0.000 0.749 140 L CB -0.813 40.968 42.059 -0.463 0.000 0.901 140 L HN 0.130 nan 8.230 nan 0.000 0.433 141 I N 0.136 120.662 120.570 -0.074 0.000 2.163 141 I HA -0.356 3.815 4.170 0.001 0.000 0.243 141 I C 2.203 178.317 176.117 -0.005 0.000 1.085 141 I CA 1.186 62.469 61.300 -0.029 0.000 1.347 141 I CB -0.247 37.730 38.000 -0.039 0.000 1.044 141 I HN 0.347 nan 8.210 nan 0.000 0.408 142 N N 0.749 119.426 118.700 -0.038 0.000 2.120 142 N HA -0.145 4.595 4.740 0.001 0.000 0.188 142 N C 1.912 177.386 175.510 -0.059 0.000 1.024 142 N CA 1.316 54.339 53.050 -0.045 0.000 0.852 142 N CB -0.517 37.940 38.487 -0.050 0.000 1.003 142 N HN 0.303 nan 8.380 nan 0.000 0.424 143 L N 0.339 121.508 121.223 -0.090 0.000 2.046 143 L HA -0.176 4.164 4.340 0.001 0.000 0.208 143 L C 2.249 179.005 176.870 -0.191 0.000 1.077 143 L CA 1.157 55.901 54.840 -0.160 0.000 0.747 143 L CB -0.521 41.387 42.059 -0.253 0.000 0.896 143 L HN 0.358 nan 8.230 nan 0.000 0.432 144 H N -0.228 118.772 119.070 -0.116 0.000 2.389 144 H HA -0.063 4.493 4.556 0.001 0.000 0.299 144 H C 2.470 177.750 175.328 -0.080 0.000 1.081 144 H CA 1.157 57.155 56.048 -0.084 0.000 1.345 144 H CB 0.116 29.835 29.762 -0.073 0.000 1.393 144 H HN 0.318 nan 8.280 nan 0.000 0.520 145 R N 0.016 120.529 120.500 0.022 0.000 2.081 145 R HA -0.081 4.260 4.340 0.001 0.000 0.235 145 R C 2.699 178.937 176.300 -0.103 0.000 1.131 145 R CA 1.008 57.082 56.100 -0.043 0.000 0.960 145 R CB -0.388 29.883 30.300 -0.049 0.000 0.856 145 R HN 0.260 nan 8.270 nan 0.000 0.436 146 G N 0.461 109.198 108.800 -0.105 0.000 2.421 146 G HA2 -0.336 3.625 3.960 0.001 0.000 0.216 146 G HA3 -0.336 3.625 3.960 0.001 0.000 0.216 146 G C 1.369 176.175 174.900 -0.157 0.000 1.171 146 G CA 0.675 45.691 45.100 -0.140 0.000 0.775 146 G HN 0.245 nan 8.290 nan 0.000 0.543 147 Q N 0.639 120.364 119.800 -0.126 0.000 2.084 147 Q HA 0.041 4.382 4.340 0.001 0.000 0.202 147 Q C 2.565 178.510 176.000 -0.092 0.000 0.978 147 Q CA 2.123 57.864 55.803 -0.104 0.000 0.844 147 Q CB -0.981 27.684 28.738 -0.122 0.000 0.898 147 Q HN 0.314 nan 8.270 nan 0.000 0.426 148 G N 0.485 109.237 108.800 -0.079 0.000 2.440 148 G HA2 -0.258 3.703 3.960 0.001 0.000 0.218 148 G HA3 -0.258 3.703 3.960 0.001 0.000 0.218 148 G C 1.306 176.127 174.900 -0.130 0.000 1.154 148 G CA 1.003 46.069 45.100 -0.056 0.000 0.767 148 G HN 0.408 nan 8.290 nan 0.000 0.552 149 L N 0.659 121.705 121.223 -0.296 0.000 2.109 149 L HA 0.104 4.444 4.340 0.001 0.000 0.207 149 L C 2.170 178.578 176.870 -0.770 0.000 1.086 149 L CA 2.151 56.613 54.840 -0.630 0.000 0.760 149 L CB -0.524 41.079 42.059 -0.761 0.000 0.910 149 L HN 0.184 nan 8.230 nan 0.000 0.437 150 D N -0.642 119.499 120.400 -0.432 0.000 2.117 150 D HA -0.182 4.459 4.640 0.001 0.000 0.197 150 D C 2.216 178.527 176.300 0.020 0.000 0.987 150 D CA 1.437 55.348 54.000 -0.148 0.000 0.829 150 D CB -0.029 40.748 40.800 -0.039 0.000 0.961 150 D HN 0.442 nan 8.370 nan 0.000 0.460 151 I N -0.527 120.042 120.570 -0.001 0.000 2.252 151 I HA -0.236 3.935 4.170 0.001 0.000 0.245 151 I C 2.025 178.220 176.117 0.130 0.000 1.102 151 I CA 0.712 62.051 61.300 0.064 0.000 1.385 151 I CB -0.337 37.691 38.000 0.048 0.000 1.064 151 I HN 0.104 nan 8.210 nan 0.000 0.414 152 Y N 1.094 121.386 120.300 -0.014 0.000 2.097 152 Y HA -0.302 4.249 4.550 0.002 0.000 0.282 152 Y C 2.385 178.450 175.900 0.276 0.000 1.152 152 Y CA 1.806 59.969 58.100 0.104 0.000 1.136 152 Y CB -0.198 38.184 38.460 -0.131 0.000 0.975 152 Y HN 0.100 nan 8.280 nan 0.000 0.498 153 W N 0.790 122.319 121.300 0.382 0.000 2.335 153 W HA -0.193 4.467 4.660 0.001 0.000 0.311 153 W C 2.736 179.349 176.519 0.156 0.000 1.213 153 W CA 1.700 59.211 57.345 0.278 0.000 1.274 153 W CB -1.247 28.334 29.460 0.202 0.000 1.148 153 W HN 0.162 nan 8.180 nan 0.000 0.498 154 R N 0.562 121.277 120.500 0.358 0.000 2.073 154 R HA -0.155 4.186 4.340 0.001 0.000 0.234 154 R C 1.421 177.777 176.300 0.093 0.000 1.134 154 R CA 2.110 58.324 56.100 0.190 0.000 0.952 154 R CB -0.470 29.916 30.300 0.143 0.000 0.850 154 R HN -0.055 nan 8.270 nan 0.000 0.433 155 D N -0.843 119.589 120.400 0.053 0.000 2.347 155 D HA -0.059 4.582 4.640 0.001 0.000 0.213 155 D C 0.801 176.934 176.300 -0.278 0.000 0.985 155 D CA 0.799 54.736 54.000 -0.105 0.000 0.879 155 D CB 0.117 40.833 40.800 -0.141 0.000 0.919 155 D HN 0.252 nan 8.370 nan 0.000 0.526 156 F N -0.035 119.809 119.950 -0.177 0.000 2.678 156 F HA 0.196 4.724 4.527 0.002 0.000 0.305 156 F C 0.701 176.481 175.800 -0.034 0.000 1.090 156 F CA -0.699 57.191 58.000 -0.184 0.000 1.272 156 F CB 0.391 39.144 39.000 -0.411 0.000 1.060 156 F HN -0.165 nan 8.300 nan 0.000 0.576 157 L N 3.732 125.037 121.223 0.136 0.000 2.543 157 L HA 0.051 4.391 4.340 0.001 0.000 0.285 157 L C -1.703 175.200 176.870 0.055 0.000 1.236 157 L CA -0.751 54.153 54.840 0.107 0.000 0.871 157 L CB 0.206 42.309 42.059 0.072 0.000 1.121 157 L HN -0.137 nan 8.230 nan 0.000 0.501 158 P HA 0.075 nan 4.420 nan 0.000 0.241 158 P C 0.324 177.687 177.300 0.104 0.000 1.783 158 P CA -0.120 63.023 63.100 0.071 0.000 1.052 158 P CB 0.326 32.054 31.700 0.048 0.000 1.594 159 E N 0.727 121.021 120.200 0.157 0.000 2.072 159 E HA -0.050 4.301 4.350 0.001 0.000 0.191 159 E C 0.102 176.799 176.600 0.162 0.000 0.985 159 E CA 0.877 57.384 56.400 0.180 0.000 0.801 159 E CB 0.095 29.959 29.700 0.274 0.000 0.750 159 E HN 0.306 nan 8.360 nan 0.000 0.452 160 I N 1.559 122.243 120.570 0.190 0.000 2.447 160 I HA 0.305 4.476 4.170 0.001 0.000 0.287 160 I C -0.727 175.381 176.117 -0.014 0.000 1.023 160 I CA -0.628 60.746 61.300 0.124 0.000 1.083 160 I CB 2.046 40.202 38.000 0.261 0.000 1.245 160 I HN -0.021 nan 8.210 nan 0.000 0.434 161 I N 8.279 128.798 120.570 -0.086 0.000 2.330 161 I HA 0.296 4.467 4.170 0.001 0.000 0.286 161 I C -1.959 173.967 176.117 -0.317 0.000 1.025 161 I CA -1.787 59.406 61.300 -0.178 0.000 1.197 161 I CB 1.417 39.374 38.000 -0.072 0.000 1.358 161 I HN 0.295 nan 8.210 nan 0.000 0.467 162 P HA 0.097 nan 4.420 nan 0.000 0.269 162 P C -0.105 176.970 177.300 -0.375 0.000 1.215 162 P CA -0.134 62.557 63.100 -0.682 0.000 0.780 162 P CB 0.622 31.461 31.700 -1.436 0.000 0.898 163 T N -1.766 112.638 114.554 -0.249 0.000 2.810 163 T HA 0.108 4.459 4.350 0.001 0.000 0.277 163 T C 1.319 175.931 174.700 -0.147 0.000 0.973 163 T CA -0.385 61.612 62.100 -0.171 0.000 0.949 163 T CB 0.701 69.514 68.868 -0.092 0.000 1.075 163 T HN 0.506 nan 8.240 nan 0.000 0.537 164 Q N -0.069 119.645 119.800 -0.145 0.000 2.084 164 Q HA -0.205 4.136 4.340 0.001 0.000 0.202 164 Q C 2.204 178.250 176.000 0.076 0.000 0.978 164 Q CA 1.991 57.719 55.803 -0.125 0.000 0.844 164 Q CB -0.210 28.438 28.738 -0.150 0.000 0.898 164 Q HN 0.915 nan 8.270 nan 0.000 0.426 165 E N -0.078 120.165 120.200 0.073 0.000 2.085 165 E HA -0.235 4.115 4.350 0.001 0.000 0.194 165 E C 1.999 178.689 176.600 0.150 0.000 0.994 165 E CA 1.440 57.913 56.400 0.122 0.000 0.801 165 E CB -0.131 29.621 29.700 0.087 0.000 0.743 165 E HN 0.450 nan 8.360 nan 0.000 0.453 166 M N -0.307 119.365 119.600 0.119 0.000 2.117 166 M HA -0.162 4.319 4.480 0.001 0.000 0.262 166 M C 2.257 178.765 176.300 0.348 0.000 1.065 166 M CA 1.714 57.130 55.300 0.194 0.000 1.114 166 M CB -0.431 32.215 32.600 0.078 0.000 1.361 166 M HN 0.265 nan 8.290 nan 0.000 0.408 167 Y N 1.209 121.578 120.300 0.116 0.000 2.128 167 Y HA -0.236 4.314 4.550 0.001 0.000 0.284 167 Y C 1.889 177.938 175.900 0.248 0.000 1.154 167 Y CA 1.703 59.939 58.100 0.227 0.000 1.149 167 Y CB -0.232 38.279 38.460 0.084 0.000 0.976 167 Y HN 0.079 nan 8.280 nan 0.000 0.505 168 L N 0.290 121.750 121.223 0.394 0.000 2.083 168 L HA -0.255 4.086 4.340 0.001 0.000 0.209 168 L C 2.112 179.050 176.870 0.113 0.000 1.083 168 L CA 1.262 56.256 54.840 0.257 0.000 0.752 168 L CB -0.674 41.569 42.059 0.307 0.000 0.899 168 L HN 0.305 nan 8.230 nan 0.000 0.433 169 N N -0.266 118.512 118.700 0.130 0.000 2.188 169 N HA -0.191 4.549 4.740 0.001 0.000 0.184 169 N C 1.844 177.375 175.510 0.035 0.000 1.018 169 N CA 1.152 54.251 53.050 0.081 0.000 0.858 169 N CB -0.275 38.270 38.487 0.098 0.000 0.989 169 N HN 0.257 nan 8.380 nan 0.000 0.426 170 M N 1.065 120.699 119.600 0.057 0.000 2.065 170 M HA -0.117 4.364 4.480 0.001 0.000 0.259 170 M C 1.712 177.944 176.300 -0.114 0.000 1.069 170 M CA 1.366 56.634 55.300 -0.053 0.000 1.110 170 M CB -0.541 32.048 32.600 -0.018 0.000 1.328 170 M HN -0.108 nan 8.290 nan 0.000 0.405 171 V N 0.988 120.793 119.914 -0.183 0.000 2.392 171 V HA -0.332 3.789 4.120 0.001 0.000 0.249 171 V C 2.745 178.806 176.094 -0.055 0.000 1.059 171 V CA 1.641 63.849 62.300 -0.154 0.000 1.051 171 V CB -0.751 30.958 31.823 -0.190 0.000 0.658 171 V HN 0.499 nan 8.190 nan 0.000 0.455 172 M N -0.273 119.309 119.600 -0.031 0.000 2.149 172 M HA -0.159 4.321 4.480 0.001 0.000 0.261 172 M C 2.089 178.377 176.300 -0.020 0.000 1.064 172 M CA 1.668 56.959 55.300 -0.015 0.000 1.102 172 M CB -1.232 31.367 32.600 -0.002 0.000 1.369 172 M HN 0.494 nan 8.290 nan 0.000 0.408 173 N N -0.090 118.589 118.700 -0.035 0.000 2.148 173 N HA -0.130 4.610 4.740 0.001 0.000 0.186 173 N C 1.774 177.252 175.510 -0.052 0.000 1.031 173 N CA 1.021 54.044 53.050 -0.045 0.000 0.848 173 N CB -0.180 38.271 38.487 -0.061 0.000 1.005 173 N HN 0.391 nan 8.380 nan 0.000 0.427 174 K N 0.655 121.018 120.400 -0.062 0.000 1.984 174 K HA -0.052 4.269 4.320 0.001 0.000 0.209 174 K C 1.691 178.283 176.600 -0.013 0.000 1.046 174 K CA 1.544 57.795 56.287 -0.060 0.000 0.934 174 K CB 0.018 32.476 32.500 -0.070 0.000 0.717 174 K HN 0.061 nan 8.250 nan 0.000 0.438 175 T N -0.610 113.965 114.554 0.034 0.000 2.976 175 T HA 0.027 4.377 4.350 0.001 0.000 0.257 175 T C 1.742 176.566 174.700 0.207 0.000 1.051 175 T CA 0.812 62.994 62.100 0.136 0.000 1.141 175 T CB -0.089 68.882 68.868 0.173 0.000 0.881 175 T HN 0.461 nan 8.240 nan 0.000 0.461 176 G N 1.164 110.029 108.800 0.109 0.000 2.470 176 G HA2 -0.019 3.942 3.960 0.001 0.000 0.220 176 G HA3 -0.019 3.942 3.960 0.001 0.000 0.220 176 G C 1.629 176.586 174.900 0.095 0.000 1.121 176 G CA 0.883 46.047 45.100 0.105 0.000 0.766 176 G HN 0.541 nan 8.290 nan 0.000 0.553 177 G N 1.099 109.916 108.800 0.029 0.000 2.514 177 G HA2 -0.230 3.731 3.960 0.001 0.000 0.217 177 G HA3 -0.230 3.731 3.960 0.001 0.000 0.217 177 G C 1.703 176.568 174.900 -0.058 0.000 1.198 177 G CA 0.788 45.867 45.100 -0.035 0.000 0.780 177 G HN 0.394 nan 8.290 nan 0.000 0.565 178 L N -0.893 120.274 121.223 -0.094 0.000 2.156 178 L HA 0.071 4.412 4.340 0.001 0.000 0.208 178 L C 2.794 179.554 176.870 -0.183 0.000 1.095 178 L CA 0.562 55.295 54.840 -0.179 0.000 0.770 178 L CB -0.378 41.521 42.059 -0.267 0.000 0.914 178 L HN 0.148 nan 8.230 nan 0.000 0.439 179 F N 0.393 120.289 119.950 -0.090 0.000 2.075 179 F HA -0.211 4.316 4.527 0.001 0.000 0.297 179 F C 2.802 178.573 175.800 -0.049 0.000 1.113 179 F CA 1.486 59.438 58.000 -0.081 0.000 1.218 179 F CB -0.420 38.521 39.000 -0.098 0.000 0.984 179 F HN -0.066 nan 8.300 nan 0.000 0.472 180 R N -0.400 120.186 120.500 0.142 0.000 2.081 180 R HA -0.157 4.183 4.340 0.001 0.000 0.235 180 R C 2.119 178.438 176.300 0.030 0.000 1.131 180 R CA 1.152 57.295 56.100 0.072 0.000 0.960 180 R CB -0.874 29.451 30.300 0.042 0.000 0.856 180 R HN 0.216 nan 8.270 nan 0.000 0.436 181 L N 0.998 122.214 121.223 -0.011 0.000 1.989 181 L HA -0.181 4.159 4.340 0.001 0.000 0.211 181 L C 1.871 178.739 176.870 -0.005 0.000 1.071 181 L CA 2.049 56.870 54.840 -0.032 0.000 0.749 181 L CB -1.070 40.932 42.059 -0.095 0.000 0.890 181 L HN 0.100 nan 8.230 nan 0.000 0.431 182 T N -0.017 114.527 114.554 -0.017 0.000 2.674 182 T HA -0.204 4.147 4.350 0.001 0.000 0.265 182 T C 1.845 176.563 174.700 0.030 0.000 1.039 182 T CA 1.743 63.841 62.100 -0.003 0.000 1.150 182 T CB -0.528 68.319 68.868 -0.036 0.000 0.864 182 T HN 0.296 nan 8.240 nan 0.000 0.427 183 L N 1.154 122.411 121.223 0.056 0.000 2.017 183 L HA -0.007 4.334 4.340 0.001 0.000 0.208 183 L C 2.511 179.413 176.870 0.054 0.000 1.073 183 L CA 1.705 56.588 54.840 0.071 0.000 0.745 183 L CB -0.500 41.623 42.059 0.107 0.000 0.894 183 L HN 0.081 nan 8.230 nan 0.000 0.432 184 R N -1.028 119.500 120.500 0.047 0.000 2.096 184 R HA -0.123 4.218 4.340 0.001 0.000 0.235 184 R C 2.253 178.573 176.300 0.033 0.000 1.127 184 R CA 1.598 57.721 56.100 0.038 0.000 0.968 184 R CB -0.414 29.905 30.300 0.031 0.000 0.861 184 R HN 0.392 nan 8.270 nan 0.000 0.440 185 L N -0.096 121.147 121.223 0.034 0.000 2.072 185 L HA -0.140 4.201 4.340 0.001 0.000 0.205 185 L C 2.500 179.388 176.870 0.030 0.000 1.079 185 L CA 1.244 56.104 54.840 0.034 0.000 0.752 185 L CB -0.280 41.803 42.059 0.040 0.000 0.906 185 L HN 0.220 nan 8.230 nan 0.000 0.436 186 M N -0.719 118.899 119.600 0.030 0.000 2.117 186 M HA -0.213 4.268 4.480 0.001 0.000 0.262 186 M C 2.119 178.433 176.300 0.023 0.000 1.065 186 M CA 1.697 57.013 55.300 0.026 0.000 1.114 186 M CB -0.374 32.242 32.600 0.027 0.000 1.361 186 M HN 0.214 nan 8.290 nan 0.000 0.408 187 E N 0.360 120.577 120.200 0.027 0.000 2.072 187 E HA -0.152 4.199 4.350 0.001 0.000 0.191 187 E C 2.101 178.714 176.600 0.021 0.000 0.985 187 E CA 1.248 57.663 56.400 0.024 0.000 0.801 187 E CB -0.128 29.590 29.700 0.031 0.000 0.750 187 E HN 0.508 nan 8.360 nan 0.000 0.452 188 A N 0.831 123.665 122.820 0.024 0.000 1.972 188 A HA -0.112 4.209 4.320 0.001 0.000 0.219 188 A C 2.045 179.642 177.584 0.022 0.000 1.169 188 A CA 0.951 53.002 52.037 0.022 0.000 0.635 188 A CB -0.337 18.677 19.000 0.023 0.000 0.810 188 A HN 0.140 nan 8.150 nan 0.000 0.446 189 L N -0.445 120.791 121.223 0.023 0.000 2.558 189 L HA 0.077 4.417 4.340 0.001 0.000 0.225 189 L C 1.233 178.113 176.870 0.017 0.000 1.128 189 L CA -0.095 54.759 54.840 0.022 0.000 0.868 189 L CB -0.040 42.034 42.059 0.024 0.000 1.006 189 L HN 0.280 nan 8.230 nan 0.000 0.454 190 S N 1.369 117.077 115.700 0.014 0.000 2.596 190 S HA 0.022 4.493 4.470 0.001 0.000 0.298 190 S C -0.860 173.744 174.600 0.006 0.000 1.255 190 S CA -1.032 57.173 58.200 0.008 0.000 1.083 190 S CB 0.564 63.766 63.200 0.004 0.000 0.837 190 S HN 0.131 nan 8.310 nan 0.000 0.499 191 P HA 0.041 nan 4.420 nan 0.000 0.227 191 P C 0.410 177.710 177.300 0.000 0.000 1.161 191 P CA 0.108 63.211 63.100 0.004 0.000 0.788 191 P CB 0.005 31.707 31.700 0.003 0.000 0.822 198 S N 0.923 116.741 115.700 0.197 0.000 2.552 198 S HA 0.096 4.566 4.470 0.001 0.000 0.289 198 S C 1.067 175.816 174.600 0.249 0.000 1.304 198 S CA -0.574 57.715 58.200 0.149 0.000 1.063 198 S CB -0.002 63.271 63.200 0.122 0.000 0.848 198 S HN 0.483 nan 8.310 nan 0.000 0.499 199 L N 5.515 126.841 121.223 0.172 0.000 2.627 199 L HA 0.109 4.450 4.340 0.001 0.000 0.232 199 L C 1.772 178.792 176.870 0.250 0.000 1.150 199 L CA -0.163 54.818 54.840 0.236 0.000 0.917 199 L CB -0.178 41.970 42.059 0.147 0.000 1.104 199 L HN 0.568 nan 8.230 nan 0.000 0.445 200 V N 0.974 120.995 119.914 0.178 0.000 2.295 200 V HA -0.172 3.948 4.120 0.001 0.000 0.246 200 V C -0.070 176.080 176.094 0.094 0.000 1.049 200 V CA 2.015 64.389 62.300 0.123 0.000 1.024 200 V CB -1.029 30.845 31.823 0.086 0.000 0.648 200 V HN 0.377 nan 8.190 nan 0.000 0.447 201 P HA -0.207 nan 4.420 nan 0.000 0.215 201 P C 1.732 179.010 177.300 -0.038 0.000 1.157 201 P CA 1.620 64.746 63.100 0.043 0.000 0.874 201 P CB -0.145 31.636 31.700 0.135 0.000 0.790 202 F N -0.258 119.679 119.950 -0.022 0.000 2.134 202 F HA -0.155 4.373 4.527 0.001 0.000 0.299 202 F C 1.962 177.705 175.800 -0.096 0.000 1.097 202 F CA 1.217 59.181 58.000 -0.059 0.000 1.264 202 F CB -0.850 38.189 39.000 0.066 0.000 1.001 202 F HN -0.247 nan 8.300 nan 0.000 0.479 203 I N 1.005 121.509 120.570 -0.109 0.000 2.493 203 I HA -0.260 3.911 4.170 0.001 0.000 0.254 203 I C 1.909 177.820 176.117 -0.344 0.000 1.160 203 I CA 1.416 62.578 61.300 -0.230 0.000 1.445 203 I CB -0.885 37.158 38.000 0.071 0.000 1.086 203 I HN 0.221 nan 8.210 nan 0.000 0.433 204 N N -0.429 118.131 118.700 -0.234 0.000 2.142 204 N HA -0.194 4.547 4.740 0.001 0.000 0.186 204 N C 1.756 177.082 175.510 -0.307 0.000 1.023 204 N CA 1.008 53.932 53.050 -0.211 0.000 0.852 204 N CB -0.154 38.259 38.487 -0.124 0.000 0.998 204 N HN 0.199 nan 8.380 nan 0.000 0.424 205 L N 1.074 122.064 121.223 -0.388 0.000 2.046 205 L HA -0.056 4.285 4.340 0.001 0.000 0.208 205 L C 1.926 178.520 176.870 -0.459 0.000 1.077 205 L CA 1.252 55.851 54.840 -0.401 0.000 0.747 205 L CB -0.789 40.984 42.059 -0.476 0.000 0.896 205 L HN 0.177 nan 8.230 nan 0.000 0.432 206 L N -0.028 120.787 121.223 -0.679 0.000 1.989 206 L HA -0.085 4.255 4.340 0.001 0.000 0.211 206 L C 2.380 178.853 176.870 -0.661 0.000 1.071 206 L CA 2.276 56.697 54.840 -0.699 0.000 0.749 206 L CB -1.567 39.955 42.059 -0.894 0.000 0.890 206 L HN 0.329 nan 8.230 nan 0.000 0.431 207 G N -0.465 107.819 108.800 -0.860 0.000 2.440 207 G HA2 -0.271 3.690 3.960 0.001 0.000 0.218 207 G HA3 -0.271 3.690 3.960 0.001 0.000 0.218 207 G C 1.664 176.447 174.900 -0.195 0.000 1.154 207 G CA 1.240 45.929 45.100 -0.686 0.000 0.767 207 G HN 0.494 nan 8.290 nan 0.000 0.552 208 I N 0.441 120.906 120.570 -0.174 0.000 2.179 208 I HA -0.125 4.046 4.170 0.001 0.000 0.242 208 I C 2.681 178.772 176.117 -0.042 0.000 1.088 208 I CA 0.733 62.001 61.300 -0.053 0.000 1.357 208 I CB -0.189 37.789 38.000 -0.036 0.000 1.051 208 I HN 0.151 nan 8.210 nan 0.000 0.409 209 I N -0.309 120.195 120.570 -0.109 0.000 2.163 209 I HA -0.366 3.805 4.170 0.001 0.000 0.243 209 I C 2.619 178.696 176.117 -0.068 0.000 1.085 209 I CA 1.724 62.960 61.300 -0.107 0.000 1.347 209 I CB -0.490 37.425 38.000 -0.142 0.000 1.044 209 I HN 0.204 nan 8.210 nan 0.000 0.408 210 Y N 1.488 121.705 120.300 -0.139 0.000 2.128 210 Y HA -0.375 4.176 4.550 0.001 0.000 0.284 210 Y C 2.729 178.639 175.900 0.017 0.000 1.154 210 Y CA 2.291 60.359 58.100 -0.052 0.000 1.149 210 Y CB -0.259 38.181 38.460 -0.033 0.000 0.976 210 Y HN 0.164 nan 8.280 nan 0.000 0.505 211 Q N 0.321 120.192 119.800 0.119 0.000 2.123 211 Q HA -0.096 4.244 4.340 0.001 0.000 0.199 211 Q C 1.986 178.029 176.000 0.071 0.000 0.966 211 Q CA 2.018 57.894 55.803 0.121 0.000 0.845 211 Q CB -0.447 28.389 28.738 0.163 0.000 0.907 211 Q HN 0.663 nan 8.270 nan 0.000 0.439 212 I N -0.309 120.267 120.570 0.009 0.000 2.353 212 I HA -0.193 3.978 4.170 0.001 0.000 0.248 212 I C 2.514 178.586 176.117 -0.075 0.000 1.119 212 I CA 0.947 62.196 61.300 -0.084 0.000 1.417 212 I CB -0.274 37.508 38.000 -0.363 0.000 1.078 212 I HN 0.190 nan 8.210 nan 0.000 0.421 213 R N 1.091 121.519 120.500 -0.122 0.000 2.081 213 R HA -0.229 4.112 4.340 0.001 0.000 0.235 213 R C 1.853 178.118 176.300 -0.057 0.000 1.131 213 R CA 2.167 58.204 56.100 -0.105 0.000 0.960 213 R CB -0.203 29.980 30.300 -0.196 0.000 0.856 213 R HN 0.253 nan 8.270 nan 0.000 0.436 214 D N 0.008 120.316 120.400 -0.154 0.000 2.104 214 D HA -0.162 4.479 4.640 0.001 0.000 0.194 214 D C 1.359 177.673 176.300 0.024 0.000 0.994 214 D CA 1.741 55.682 54.000 -0.099 0.000 0.830 214 D CB -0.052 40.685 40.800 -0.105 0.000 0.959 214 D HN 0.233 nan 8.370 nan 0.000 0.452 215 D N -1.032 119.417 120.400 0.082 0.000 2.117 215 D HA -0.182 4.459 4.640 0.001 0.000 0.197 215 D C 1.674 178.041 176.300 0.112 0.000 0.987 215 D CA 0.699 54.773 54.000 0.123 0.000 0.829 215 D CB -0.439 40.480 40.800 0.198 0.000 0.961 215 D HN 0.339 nan 8.370 nan 0.000 0.460 216 Y N 1.335 121.632 120.300 -0.005 0.000 2.089 216 Y HA -0.141 4.410 4.550 0.002 0.000 0.282 216 Y C 2.174 178.068 175.900 -0.011 0.000 1.139 216 Y CA 1.403 59.496 58.100 -0.012 0.000 1.123 216 Y CB -0.472 37.959 38.460 -0.049 0.000 0.980 216 Y HN -0.098 nan 8.280 nan 0.000 0.493 217 L N 0.526 121.758 121.223 0.015 0.000 2.131 217 L HA -0.269 4.071 4.340 0.001 0.000 0.210 217 L C 2.496 179.328 176.870 -0.064 0.000 1.092 217 L CA 1.459 56.263 54.840 -0.060 0.000 0.759 217 L CB -0.785 41.283 42.059 0.016 0.000 0.903 217 L HN 0.418 nan 8.230 nan 0.000 0.435 218 N N 0.687 119.372 118.700 -0.025 0.000 2.137 218 N HA -0.197 4.544 4.740 0.001 0.000 0.190 218 N C 1.816 177.316 175.510 -0.018 0.000 1.017 218 N CA 1.479 54.530 53.050 0.002 0.000 0.859 218 N CB 0.103 38.600 38.487 0.018 0.000 1.002 218 N HN 0.357 nan 8.380 nan 0.000 0.428 219 L N 0.038 121.212 121.223 -0.080 0.000 2.168 219 L HA -0.004 4.337 4.340 0.001 0.000 0.203 219 L C 2.468 179.285 176.870 -0.088 0.000 1.078 219 L CA 0.532 55.325 54.840 -0.078 0.000 0.780 219 L CB -0.405 41.583 42.059 -0.119 0.000 0.939 219 L HN -0.013 nan 8.230 nan 0.000 0.451 220 K N 0.804 121.042 120.400 -0.270 0.000 2.026 220 K HA -0.170 4.151 4.320 0.001 0.000 0.208 220 K C 1.674 178.198 176.600 -0.126 0.000 1.048 220 K CA 1.567 57.679 56.287 -0.292 0.000 0.929 220 K CB -0.267 31.896 32.500 -0.562 0.000 0.713 220 K HN 0.139 nan 8.250 nan 0.000 0.439 221 D N -0.546 119.808 120.400 -0.077 0.000 2.149 221 D HA -0.176 4.465 4.640 0.001 0.000 0.198 221 D C 1.701 177.992 176.300 -0.015 0.000 0.990 221 D CA 0.922 54.900 54.000 -0.036 0.000 0.839 221 D CB -0.268 40.527 40.800 -0.009 0.000 0.948 221 D HN 0.196 nan 8.370 nan 0.000 0.460 222 F N 1.322 121.204 119.950 -0.114 0.000 2.084 222 F HA -0.075 4.452 4.527 0.000 0.000 0.296 222 F C 1.434 177.171 175.800 -0.104 0.000 1.111 222 F CA 1.070 59.005 58.000 -0.109 0.000 1.224 222 F CB -0.235 38.721 39.000 -0.072 0.000 0.991 222 F HN -0.138 nan 8.300 nan 0.000 0.471 231 A N 1.223 124.059 122.820 0.026 0.000 2.739 231 A HA -0.255 4.066 4.320 0.001 0.000 0.296 231 A C 1.361 178.861 177.584 -0.139 0.000 1.488 231 A CA 1.035 52.954 52.037 -0.196 0.000 0.746 231 A CB -1.752 16.841 19.000 -0.678 0.000 1.047 231 A HN 0.412 nan 8.150 nan 0.000 0.477 232 E N -0.006 120.189 120.200 -0.008 0.000 2.209 232 E HA -0.183 4.168 4.350 0.001 0.000 0.196 232 E C 1.249 177.834 176.600 -0.024 0.000 0.993 232 E CA 1.387 57.777 56.400 -0.016 0.000 0.819 232 E CB -0.105 29.599 29.700 0.006 0.000 0.745 232 E HN 0.793 nan 8.360 nan 0.000 0.477 233 D N 0.102 120.494 120.400 -0.014 0.000 2.221 233 D HA -0.127 4.513 4.640 0.001 0.000 0.204 233 D C 1.954 178.242 176.300 -0.019 0.000 0.982 233 D CA 0.594 54.595 54.000 0.003 0.000 0.857 233 D CB -0.115 40.697 40.800 0.021 0.000 0.934 233 D HN 0.289 nan 8.370 nan 0.000 0.475 234 I N 0.314 120.846 120.570 -0.063 0.000 2.233 234 I HA -0.200 3.971 4.170 0.001 0.000 0.243 234 I C 2.216 178.299 176.117 -0.058 0.000 1.093 234 I CA 0.950 62.206 61.300 -0.074 0.000 1.380 234 I CB -0.336 37.584 38.000 -0.133 0.000 1.067 234 I HN -0.060 nan 8.210 nan 0.000 0.413 235 T N 0.027 114.541 114.554 -0.066 0.000 2.759 235 T HA -0.263 4.088 4.350 0.001 0.000 0.269 235 T C 1.788 176.472 174.700 -0.026 0.000 1.042 235 T CA 1.629 63.701 62.100 -0.046 0.000 1.140 235 T CB -0.274 68.566 68.868 -0.047 0.000 0.864 235 T HN 0.423 nan 8.240 nan 0.000 0.455 236 E N 0.466 120.657 120.200 -0.016 0.000 2.208 236 E HA 0.003 4.354 4.350 0.001 0.000 0.193 236 E C 1.466 178.071 176.600 0.008 0.000 0.988 236 E CA 0.627 57.028 56.400 0.001 0.000 0.828 236 E CB -0.241 29.469 29.700 0.016 0.000 0.763 236 E HN 0.541 nan 8.360 nan 0.000 0.478 237 G N 2.264 111.067 108.800 0.005 0.000 2.160 237 G HA2 -0.321 3.639 3.960 0.001 0.000 0.244 237 G HA3 -0.321 3.639 3.960 0.001 0.000 0.244 237 G C 0.048 174.976 174.900 0.045 0.000 1.022 237 G CA 0.596 45.703 45.100 0.012 0.000 0.741 237 G HN 0.441 nan 8.290 nan 0.000 0.508 238 K N 0.036 120.474 120.400 0.064 0.000 2.237 238 K HA 0.491 4.812 4.320 0.001 0.000 0.270 238 K C 0.409 177.087 176.600 0.131 0.000 1.015 238 K CA -0.900 55.456 56.287 0.117 0.000 0.949 238 K CB 0.740 33.316 32.500 0.128 0.000 0.976 238 K HN -0.003 nan 8.250 nan 0.000 0.472 239 L N 4.290 125.635 121.223 0.202 0.000 2.376 239 L HA 0.032 4.373 4.340 0.001 0.000 0.250 239 L C 0.517 177.527 176.870 0.232 0.000 1.335 239 L CA 0.444 55.387 54.840 0.171 0.000 1.214 239 L CB -1.273 40.905 42.059 0.198 0.000 1.395 239 L HN 0.827 nan 8.230 nan 0.000 0.424 240 S N -0.363 115.430 115.700 0.156 0.000 2.608 240 S HA 0.103 4.574 4.470 0.001 0.000 0.261 240 S C 1.241 175.828 174.600 -0.022 0.000 1.314 240 S CA -0.403 57.910 58.200 0.189 0.000 0.992 240 S CB 0.739 64.020 63.200 0.135 0.000 0.935 240 S HN 0.377 nan 8.310 nan 0.000 0.564 241 F N 2.368 122.131 119.950 -0.312 0.000 2.095 241 F HA 0.070 4.597 4.527 0.001 0.000 0.298 241 F C -1.071 174.567 175.800 -0.269 0.000 1.104 241 F CA 1.465 59.096 58.000 -0.615 0.000 1.232 241 F CB -1.290 37.407 39.000 -0.506 0.000 0.987 241 F HN 0.473 nan 8.300 nan 0.000 0.475 242 P HA -0.149 nan 4.420 nan 0.000 0.219 242 P C 1.949 179.221 177.300 -0.047 0.000 1.150 242 P CA 1.237 64.373 63.100 0.060 0.000 0.814 242 P CB -0.031 31.735 31.700 0.110 0.000 0.787 243 I N -1.137 119.387 120.570 -0.076 0.000 2.286 243 I HA -0.121 4.049 4.170 0.001 0.000 0.245 243 I C 2.205 178.222 176.117 -0.168 0.000 1.104 243 I CA 1.255 62.497 61.300 -0.096 0.000 1.397 243 I CB -1.228 36.736 38.000 -0.059 0.000 1.072 243 I HN -0.141 nan 8.210 nan 0.000 0.417 244 V N 0.789 120.553 119.914 -0.249 0.000 2.343 244 V HA -0.289 3.831 4.120 0.001 0.000 0.247 244 V C 2.619 178.495 176.094 -0.364 0.000 1.051 244 V CA 1.928 64.031 62.300 -0.327 0.000 1.036 244 V CB -0.980 30.569 31.823 -0.457 0.000 0.654 244 V HN 0.497 nan 8.190 nan 0.000 0.451 245 H N 0.743 119.509 119.070 -0.508 0.000 2.321 245 H HA -0.151 4.406 4.556 0.001 0.000 0.300 245 H C 2.244 177.397 175.328 -0.292 0.000 1.087 245 H CA 2.026 57.767 56.048 -0.513 0.000 1.319 245 H CB 0.029 29.411 29.762 -0.634 0.000 1.379 245 H HN 0.377 nan 8.280 nan 0.000 0.501 246 A N 1.415 124.087 122.820 -0.246 0.000 1.902 246 A HA -0.099 4.222 4.320 0.001 0.000 0.217 246 A C 2.907 180.418 177.584 -0.122 0.000 1.181 246 A CA 1.323 53.256 52.037 -0.174 0.000 0.623 246 A CB -0.856 18.098 19.000 -0.076 0.000 0.818 246 A HN 0.435 nan 8.150 nan 0.000 0.443 247 L N -0.355 120.779 121.223 -0.149 0.000 2.027 247 L HA -0.177 4.164 4.340 0.001 0.000 0.206 247 L C 2.313 179.195 176.870 0.020 0.000 1.074 247 L CA 1.230 56.016 54.840 -0.090 0.000 0.745 247 L CB -0.580 41.385 42.059 -0.156 0.000 0.898 247 L HN 0.415 nan 8.230 nan 0.000 0.433 248 N N -0.291 118.335 118.700 -0.122 0.000 2.244 248 N HA -0.194 4.546 4.740 0.001 0.000 0.183 248 N C 1.783 177.206 175.510 -0.145 0.000 1.016 248 N CA 1.238 54.205 53.050 -0.138 0.000 0.866 248 N CB -0.202 38.161 38.487 -0.208 0.000 0.980 248 N HN 0.235 nan 8.380 nan 0.000 0.430 249 F N 2.380 122.102 119.950 -0.380 0.000 2.113 249 F HA -0.185 4.343 4.527 0.001 0.000 0.297 249 F C 2.601 178.301 175.800 -0.167 0.000 1.103 249 F CA 1.771 59.564 58.000 -0.346 0.000 1.248 249 F CB -0.556 38.127 39.000 -0.529 0.000 0.999 249 F HN 0.032 nan 8.300 nan 0.000 0.475 250 T N -1.551 113.061 114.554 0.096 0.000 2.777 250 T HA -0.214 4.137 4.350 0.001 0.000 0.266 250 T C 2.027 176.689 174.700 -0.064 0.000 1.040 250 T CA 1.459 63.599 62.100 0.066 0.000 1.141 250 T CB -0.604 68.385 68.868 0.202 0.000 0.868 250 T HN 0.382 nan 8.240 nan 0.000 0.444 251 K N 1.088 121.448 120.400 -0.067 0.000 2.026 251 K HA -0.120 4.201 4.320 0.001 0.000 0.208 251 K C 2.339 178.812 176.600 -0.212 0.000 1.048 251 K CA 1.757 57.901 56.287 -0.239 0.000 0.929 251 K CB -0.614 31.730 32.500 -0.259 0.000 0.713 251 K HN 0.310 nan 8.250 nan 0.000 0.439 252 T N 1.311 115.732 114.554 -0.221 0.000 2.821 252 T HA -0.030 4.320 4.350 0.001 0.000 0.267 252 T C 1.260 175.802 174.700 -0.264 0.000 1.046 252 T CA 1.087 63.047 62.100 -0.233 0.000 1.139 252 T CB 0.028 68.752 68.868 -0.241 0.000 0.871 252 T HN 0.190 nan 8.240 nan 0.000 0.454 253 K N 0.681 120.867 120.400 -0.356 0.000 2.505 253 K HA 0.240 4.561 4.320 0.001 0.000 0.192 253 K C 1.509 177.995 176.600 -0.191 0.000 1.025 253 K CA 0.369 56.463 56.287 -0.323 0.000 1.086 253 K CB -0.258 31.953 32.500 -0.481 0.000 0.840 253 K HN 0.446 nan 8.250 nan 0.000 0.514 254 G N 2.176 110.876 108.800 -0.166 0.000 2.179 254 G HA2 -0.324 3.637 3.960 0.001 0.000 0.257 254 G HA3 -0.324 3.637 3.960 0.001 0.000 0.257 254 G C -0.039 174.811 174.900 -0.083 0.000 1.010 254 G CA 0.164 45.192 45.100 -0.120 0.000 0.736 254 G HN 0.482 nan 8.290 nan 0.000 0.513 255 Q N 0.570 120.329 119.800 -0.069 0.000 3.184 255 Q HA 0.271 4.612 4.340 0.001 0.000 0.288 255 Q C 1.802 177.816 176.000 0.023 0.000 1.412 255 Q CA 0.340 56.138 55.803 -0.008 0.000 0.991 255 Q CB -0.077 28.679 28.738 0.031 0.000 1.688 255 Q HN 0.465 nan 8.270 nan 0.000 0.554 256 T N 0.663 115.216 114.554 -0.002 0.000 2.597 256 T HA -0.244 4.106 4.350 0.001 0.000 0.267 256 T C 1.383 176.122 174.700 0.066 0.000 1.053 256 T CA 1.672 63.782 62.100 0.016 0.000 1.165 256 T CB 0.028 68.891 68.868 -0.009 0.000 0.863 256 T HN 0.436 nan 8.240 nan 0.000 0.427 257 E N 0.870 121.097 120.200 0.045 0.000 2.097 257 E HA -0.142 4.208 4.350 0.001 0.000 0.196 257 E C 2.440 179.075 176.600 0.059 0.000 1.000 257 E CA 1.286 57.714 56.400 0.046 0.000 0.804 257 E CB -0.304 29.415 29.700 0.032 0.000 0.740 257 E HN 0.494 nan 8.360 nan 0.000 0.454 258 Q N -1.391 118.452 119.800 0.071 0.000 2.119 258 Q HA -0.133 4.208 4.340 0.001 0.000 0.201 258 Q C 1.963 178.005 176.000 0.070 0.000 0.972 258 Q CA 1.580 57.426 55.803 0.071 0.000 0.847 258 Q CB -0.243 28.549 28.738 0.091 0.000 0.903 258 Q HN 0.467 nan 8.270 nan 0.000 0.433 259 H N 0.423 119.496 119.070 0.005 0.000 2.293 259 H HA -0.088 4.469 4.556 0.001 0.000 0.300 259 H C 1.430 176.751 175.328 -0.011 0.000 1.082 259 H CA 1.930 57.971 56.048 -0.011 0.000 1.308 259 H CB 0.121 29.868 29.762 -0.025 0.000 1.375 259 H HN 0.201 nan 8.280 nan 0.000 0.495 260 N N 0.216 118.978 118.700 0.103 0.000 2.188 260 N HA -0.134 4.607 4.740 0.001 0.000 0.184 260 N C 1.886 177.388 175.510 -0.013 0.000 1.018 260 N CA 1.242 54.316 53.050 0.041 0.000 0.858 260 N CB -0.302 38.223 38.487 0.064 0.000 0.989 260 N HN 0.475 nan 8.380 nan 0.000 0.426 261 E N 1.097 121.295 120.200 -0.004 0.000 2.106 261 E HA 0.023 4.373 4.350 0.001 0.000 0.192 261 E C 1.906 178.484 176.600 -0.035 0.000 0.984 261 E CA 0.631 57.026 56.400 -0.009 0.000 0.806 261 E CB -0.255 29.451 29.700 0.010 0.000 0.750 261 E HN 0.339 nan 8.360 nan 0.000 0.458 262 I N 0.147 120.677 120.570 -0.067 0.000 2.179 262 I HA -0.291 3.880 4.170 0.001 0.000 0.242 262 I C 2.285 178.339 176.117 -0.105 0.000 1.088 262 I CA 0.958 62.202 61.300 -0.093 0.000 1.357 262 I CB -0.314 37.602 38.000 -0.140 0.000 1.051 262 I HN 0.163 nan 8.210 nan 0.000 0.409 263 L N 0.184 121.321 121.223 -0.143 0.000 2.012 263 L HA -0.235 4.106 4.340 0.001 0.000 0.210 263 L C 2.819 179.655 176.870 -0.057 0.000 1.073 263 L CA 1.535 56.310 54.840 -0.109 0.000 0.748 263 L CB -0.665 41.330 42.059 -0.106 0.000 0.891 263 L HN 0.214 nan 8.230 nan 0.000 0.431 264 R N -0.009 120.466 120.500 -0.042 0.000 2.081 264 R HA -0.148 4.193 4.340 0.001 0.000 0.235 264 R C 2.268 178.553 176.300 -0.025 0.000 1.131 264 R CA 1.419 57.505 56.100 -0.024 0.000 0.960 264 R CB -0.409 29.883 30.300 -0.014 0.000 0.856 264 R HN 0.334 nan 8.270 nan 0.000 0.436 265 I N 0.830 121.383 120.570 -0.029 0.000 2.202 265 I HA -0.279 3.891 4.170 0.001 0.000 0.242 265 I C 2.229 178.327 176.117 -0.032 0.000 1.091 265 I CA 1.214 62.498 61.300 -0.027 0.000 1.368 265 I CB -0.229 37.755 38.000 -0.026 0.000 1.058 265 I HN 0.111 nan 8.210 nan 0.000 0.410 266 L N 0.104 121.305 121.223 -0.038 0.000 2.043 266 L HA -0.255 4.086 4.340 0.001 0.000 0.212 266 L C 2.459 179.314 176.870 -0.025 0.000 1.075 266 L CA 1.468 56.289 54.840 -0.032 0.000 0.752 266 L CB -0.610 41.429 42.059 -0.033 0.000 0.891 266 L HN 0.277 nan 8.230 nan 0.000 0.432 267 L N -0.779 120.428 121.223 -0.026 0.000 2.275 267 L HA -0.185 4.155 4.340 0.001 0.000 0.215 267 L C 2.401 179.257 176.870 -0.023 0.000 1.119 267 L CA 0.672 55.498 54.840 -0.024 0.000 0.790 267 L CB -0.338 41.707 42.059 -0.023 0.000 0.919 267 L HN 0.287 nan 8.230 nan 0.000 0.443 268 L N -0.450 120.760 121.223 -0.022 0.000 2.191 268 L HA -0.115 4.226 4.340 0.001 0.000 0.212 268 L C 0.748 177.606 176.870 -0.020 0.000 1.103 268 L CA 0.251 55.080 54.840 -0.019 0.000 0.769 268 L CB -0.250 41.799 42.059 -0.017 0.000 0.908 268 L HN 0.325 nan 8.230 nan 0.000 0.438 269 R N 0.335 120.822 120.500 -0.023 0.000 3.333 269 R HA -0.159 4.181 4.340 0.001 0.000 0.256 269 R C 0.328 176.615 176.300 -0.023 0.000 1.010 269 R CA 0.780 56.867 56.100 -0.023 0.000 0.680 269 R CB -2.946 27.341 30.300 -0.022 0.000 1.102 269 R HN 0.253 nan 8.270 nan 0.000 0.440 270 T N -1.440 113.099 114.554 -0.025 0.000 2.910 270 T HA 0.328 4.679 4.350 0.001 0.000 0.293 270 T C 1.109 175.793 174.700 -0.026 0.000 1.015 270 T CA 0.064 62.152 62.100 -0.021 0.000 1.094 270 T CB 1.081 69.939 68.868 -0.017 0.000 0.968 270 T HN 0.262 nan 8.240 nan 0.000 0.521 271 S N 2.142 117.835 115.700 -0.010 0.000 2.524 271 S HA 0.125 4.596 4.470 0.001 0.000 0.215 271 S C 0.294 174.910 174.600 0.027 0.000 0.986 271 S CA -0.379 57.822 58.200 0.001 0.000 0.911 271 S CB 0.055 63.259 63.200 0.007 0.000 0.805 271 S HN 0.818 nan 8.310 nan 0.000 0.501 272 D N 2.721 123.135 120.400 0.023 0.000 2.363 272 D HA 0.027 4.667 4.640 0.001 0.000 0.263 272 D C 1.092 177.435 176.300 0.072 0.000 1.258 272 D CA 0.219 54.246 54.000 0.045 0.000 0.907 272 D CB 0.639 41.459 40.800 0.033 0.000 1.107 272 D HN 0.123 nan 8.370 nan 0.000 0.495 273 K N 3.426 123.906 120.400 0.132 0.000 2.059 273 K HA -0.236 4.084 4.320 0.001 0.000 0.212 273 K C 0.792 177.526 176.600 0.224 0.000 1.050 273 K CA 1.694 58.133 56.287 0.255 0.000 0.927 273 K CB 0.177 32.823 32.500 0.243 0.000 0.714 273 K HN 0.389 nan 8.250 nan 0.000 0.447 274 D N 0.534 121.013 120.400 0.131 0.000 2.123 274 D HA -0.158 4.483 4.640 0.001 0.000 0.196 274 D C 1.946 178.299 176.300 0.087 0.000 0.992 274 D CA 1.312 55.371 54.000 0.099 0.000 0.833 274 D CB -0.149 40.690 40.800 0.065 0.000 0.954 274 D HN 0.370 nan 8.370 nan 0.000 0.455 275 I N 0.483 121.090 120.570 0.063 0.000 2.353 275 I HA -0.186 3.985 4.170 0.001 0.000 0.248 275 I C 2.219 178.352 176.117 0.027 0.000 1.119 275 I CA 0.856 62.178 61.300 0.037 0.000 1.417 275 I CB -0.089 37.922 38.000 0.018 0.000 1.078 275 I HN -0.102 nan 8.210 nan 0.000 0.421 276 K N 0.914 121.323 120.400 0.014 0.000 2.057 276 K HA -0.117 4.204 4.320 0.001 0.000 0.207 276 K C 2.109 178.740 176.600 0.051 0.000 1.049 276 K CA 1.269 57.516 56.287 -0.067 0.000 0.931 276 K CB -0.152 32.169 32.500 -0.299 0.000 0.714 276 K HN 0.238 nan 8.250 nan 0.000 0.440 277 L N 1.085 122.433 121.223 0.208 0.000 2.046 277 L HA -0.198 4.143 4.340 0.001 0.000 0.208 277 L C 2.556 179.498 176.870 0.120 0.000 1.077 277 L CA 1.249 56.230 54.840 0.235 0.000 0.747 277 L CB -0.339 41.841 42.059 0.202 0.000 0.896 277 L HN 0.167 nan 8.230 nan 0.000 0.432 278 K N 0.352 120.806 120.400 0.090 0.000 2.063 278 K HA -0.254 4.067 4.320 0.001 0.000 0.208 278 K C 2.169 178.802 176.600 0.054 0.000 1.048 278 K CA 1.615 57.946 56.287 0.073 0.000 0.928 278 K CB -0.151 32.382 32.500 0.055 0.000 0.713 278 K HN 0.096 nan 8.250 nan 0.000 0.442 279 L N 1.544 122.784 121.223 0.028 0.000 2.056 279 L HA -0.085 4.256 4.340 0.001 0.000 0.207 279 L C 1.941 178.810 176.870 -0.001 0.000 1.078 279 L CA 1.485 56.327 54.840 0.003 0.000 0.749 279 L CB -0.265 41.780 42.059 -0.024 0.000 0.901 279 L HN 0.252 nan 8.230 nan 0.000 0.433 280 I N -0.819 119.756 120.570 0.008 0.000 2.286 280 I HA -0.321 3.849 4.170 0.001 0.000 0.248 280 I C 2.461 178.544 176.117 -0.056 0.000 1.115 280 I CA 1.190 62.481 61.300 -0.015 0.000 1.392 280 I CB -0.347 37.675 38.000 0.036 0.000 1.065 280 I HN 0.431 nan 8.210 nan 0.000 0.418 281 Q N 0.476 120.274 119.800 -0.003 0.000 2.124 281 Q HA -0.169 4.172 4.340 0.001 0.000 0.202 281 Q C 2.377 178.421 176.000 0.073 0.000 0.977 281 Q CA 1.380 57.198 55.803 0.025 0.000 0.850 281 Q CB -0.029 28.846 28.738 0.228 0.000 0.901 281 Q HN 0.570 nan 8.270 nan 0.000 0.429 282 I N 0.140 120.749 120.570 0.065 0.000 2.252 282 I HA -0.264 3.907 4.170 0.001 0.000 0.245 282 I C 1.742 177.864 176.117 0.010 0.000 1.102 282 I CA 0.772 62.112 61.300 0.067 0.000 1.385 282 I CB -0.081 37.944 38.000 0.041 0.000 1.064 282 I HN 0.191 nan 8.210 nan 0.000 0.414 283 L N 0.263 121.463 121.223 -0.038 0.000 2.217 283 L HA -0.154 4.187 4.340 0.001 0.000 0.211 283 L C 2.321 179.122 176.870 -0.116 0.000 1.107 283 L CA 1.574 56.375 54.840 -0.066 0.000 0.783 283 L CB -0.700 41.325 42.059 -0.055 0.000 0.919 283 L HN 0.158 nan 8.230 nan 0.000 0.442 284 E N -0.988 119.087 120.200 -0.209 0.000 2.075 284 E HA -0.036 4.315 4.350 0.001 0.000 0.190 284 E C 2.015 178.435 176.600 -0.300 0.000 0.969 284 E CA 1.248 57.435 56.400 -0.356 0.000 0.815 284 E CB -0.099 29.217 29.700 -0.640 0.000 0.776 284 E HN 0.435 nan 8.360 nan 0.000 0.457 285 F N -0.375 119.571 119.950 -0.008 0.000 2.446 285 F HA 0.123 4.650 4.527 0.001 0.000 0.292 285 F C 2.043 177.844 175.800 0.001 0.000 1.096 285 F CA 0.445 58.445 58.000 -0.001 0.000 1.438 285 F CB 0.257 39.263 39.000 0.009 0.000 1.107 285 F HN 0.055 nan 8.300 nan 0.000 0.546 286 D N 0.189 120.693 120.400 0.173 0.000 2.214 286 D HA -0.107 4.534 4.640 0.001 0.000 0.217 286 D C 2.130 178.439 176.300 0.016 0.000 0.973 286 D CA 2.083 56.160 54.000 0.129 0.000 0.880 286 D CB -0.197 40.683 40.800 0.134 0.000 1.031 286 D HN 0.220 nan 8.370 nan 0.000 0.468 287 T N -2.539 111.921 114.554 -0.157 0.000 3.037 287 T HA 0.068 4.419 4.350 0.001 0.000 0.251 287 T C 0.964 175.354 174.700 -0.517 0.000 1.079 287 T CA 0.588 62.297 62.100 -0.651 0.000 1.067 287 T CB -0.422 68.183 68.868 -0.437 0.000 0.948 287 T HN 0.336 nan 8.240 nan 0.000 0.496 288 N N 0.358 118.926 118.700 -0.220 0.000 2.721 288 N HA -0.228 4.513 4.740 0.001 0.000 0.249 288 N C 0.528 175.961 175.510 -0.128 0.000 1.072 288 N CA 0.356 53.325 53.050 -0.135 0.000 0.710 288 N CB -0.980 37.450 38.487 -0.095 0.000 0.993 288 N HN 0.436 nan 8.380 nan 0.000 0.547 289 S N -0.154 115.482 115.700 -0.106 0.000 2.402 289 S HA -0.046 4.424 4.470 0.001 0.000 0.229 289 S C 1.882 176.484 174.600 0.003 0.000 1.021 289 S CA 0.684 58.822 58.200 -0.103 0.000 0.974 289 S CB 0.125 63.377 63.200 0.087 0.000 0.800 289 S HN 0.360 nan 8.310 nan 0.000 0.484 290 L N 0.968 122.211 121.223 0.034 0.000 2.056 290 L HA -0.078 4.263 4.340 0.001 0.000 0.207 290 L C 2.829 179.829 176.870 0.217 0.000 1.078 290 L CA 1.254 56.188 54.840 0.156 0.000 0.749 290 L CB -0.812 41.275 42.059 0.046 0.000 0.901 290 L HN 0.318 nan 8.230 nan 0.000 0.433 291 A N -0.564 122.306 122.820 0.085 0.000 1.898 291 A HA -0.277 4.044 4.320 0.001 0.000 0.216 291 A C 2.212 179.802 177.584 0.010 0.000 1.181 291 A CA 1.360 53.423 52.037 0.043 0.000 0.620 291 A CB -0.900 18.109 19.000 0.015 0.000 0.819 291 A HN 0.461 nan 8.150 nan 0.000 0.442 292 Y N 1.393 121.614 120.300 -0.131 0.000 2.114 292 Y HA -0.251 4.300 4.550 0.001 0.000 0.282 292 Y C 2.613 178.499 175.900 -0.023 0.000 1.165 292 Y CA 2.554 60.547 58.100 -0.178 0.000 1.148 292 Y CB -0.578 37.507 38.460 -0.624 0.000 0.972 292 Y HN 0.319 nan 8.280 nan 0.000 0.504 293 T N 0.485 115.114 114.554 0.126 0.000 2.821 293 T HA -0.179 4.172 4.350 0.001 0.000 0.267 293 T C 1.831 176.402 174.700 -0.216 0.000 1.046 293 T CA 1.563 63.726 62.100 0.106 0.000 1.139 293 T CB -0.252 68.794 68.868 0.298 0.000 0.871 293 T HN 0.314 nan 8.240 nan 0.000 0.454 294 K N 1.486 121.703 120.400 -0.306 0.000 2.026 294 K HA -0.153 4.167 4.320 0.001 0.000 0.208 294 K C 2.367 178.790 176.600 -0.294 0.000 1.048 294 K CA 1.394 57.387 56.287 -0.489 0.000 0.929 294 K CB -0.248 32.074 32.500 -0.297 0.000 0.713 294 K HN 0.245 nan 8.250 nan 0.000 0.439 295 N N -0.101 118.472 118.700 -0.212 0.000 2.120 295 N HA -0.203 4.538 4.740 0.001 0.000 0.188 295 N C 1.905 177.283 175.510 -0.220 0.000 1.024 295 N CA 1.276 54.207 53.050 -0.198 0.000 0.852 295 N CB -0.157 38.218 38.487 -0.187 0.000 1.003 295 N HN 0.198 nan 8.380 nan 0.000 0.424 296 F N 1.753 121.467 119.950 -0.393 0.000 2.102 296 F HA -0.064 4.464 4.527 0.001 0.000 0.298 296 F C 2.324 177.938 175.800 -0.309 0.000 1.105 296 F CA 1.158 58.945 58.000 -0.354 0.000 1.239 296 F CB -0.253 38.533 39.000 -0.355 0.000 0.991 296 F HN -0.008 nan 8.300 nan 0.000 0.474 297 I N 0.316 120.786 120.570 -0.166 0.000 2.163 297 I HA -0.394 3.776 4.170 0.001 0.000 0.243 297 I C 1.980 177.961 176.117 -0.227 0.000 1.085 297 I CA 2.071 63.239 61.300 -0.220 0.000 1.347 297 I CB -0.768 37.061 38.000 -0.285 0.000 1.044 297 I HN 0.230 nan 8.210 nan 0.000 0.408 298 N N 0.151 118.719 118.700 -0.220 0.000 2.069 298 N HA -0.237 4.504 4.740 0.001 0.000 0.191 298 N C 1.871 177.268 175.510 -0.188 0.000 1.031 298 N CA 1.120 54.063 53.050 -0.178 0.000 0.852 298 N CB -0.111 38.285 38.487 -0.153 0.000 1.018 298 N HN 0.420 nan 8.380 nan 0.000 0.423 299 Q N 0.598 120.249 119.800 -0.248 0.000 2.096 299 Q HA -0.135 4.205 4.340 0.001 0.000 0.204 299 Q C 2.174 178.018 176.000 -0.260 0.000 0.982 299 Q CA 1.016 56.662 55.803 -0.262 0.000 0.850 299 Q CB -0.159 28.360 28.738 -0.365 0.000 0.901 299 Q HN 0.453 nan 8.270 nan 0.000 0.422 300 L N -0.171 120.859 121.223 -0.322 0.000 2.017 300 L HA -0.190 4.151 4.340 0.001 0.000 0.208 300 L C 2.395 179.165 176.870 -0.168 0.000 1.073 300 L CA 0.863 55.547 54.840 -0.260 0.000 0.745 300 L CB -0.556 41.353 42.059 -0.250 0.000 0.894 300 L HN 0.093 nan 8.230 nan 0.000 0.432 301 V N 0.139 119.965 119.914 -0.146 0.000 2.343 301 V HA -0.258 3.863 4.120 0.001 0.000 0.247 301 V C 2.154 178.217 176.094 -0.051 0.000 1.051 301 V CA 1.745 63.992 62.300 -0.089 0.000 1.036 301 V CB -0.742 31.030 31.823 -0.085 0.000 0.654 301 V HN 0.497 nan 8.190 nan 0.000 0.451 302 N N -0.099 118.559 118.700 -0.069 0.000 2.289 302 N HA -0.119 4.622 4.740 0.001 0.000 0.184 302 N C 1.697 177.204 175.510 -0.005 0.000 1.016 302 N CA 1.304 54.330 53.050 -0.039 0.000 0.872 302 N CB -0.388 38.065 38.487 -0.058 0.000 0.973 302 N HN 0.459 nan 8.380 nan 0.000 0.433 303 M N -0.219 119.377 119.600 -0.008 0.000 2.358 303 M HA -0.036 4.445 4.480 0.001 0.000 0.264 303 M C 1.572 177.971 176.300 0.164 0.000 1.064 303 M CA 1.068 56.412 55.300 0.074 0.000 1.093 303 M CB -0.011 32.616 32.600 0.044 0.000 1.401 303 M HN 0.098 nan 8.290 nan 0.000 0.440 304 I N -0.800 119.838 120.570 0.113 0.000 2.556 304 I HA -0.157 4.014 4.170 0.001 0.000 0.251 304 I C 2.132 178.319 176.117 0.117 0.000 1.105 304 I CA 0.756 62.163 61.300 0.180 0.000 1.436 304 I CB -0.177 37.934 38.000 0.185 0.000 1.139 304 I HN 0.102 nan 8.210 nan 0.000 0.438 305 K N 0.901 121.341 120.400 0.066 0.000 2.152 305 K HA -0.120 4.200 4.320 0.001 0.000 0.206 305 K C 0.936 177.554 176.600 0.029 0.000 1.048 305 K CA 1.163 57.473 56.287 0.039 0.000 0.933 305 K CB -0.056 32.454 32.500 0.016 0.000 0.721 305 K HN 0.239 nan 8.250 nan 0.000 0.447 306 N N 1.064 119.782 118.700 0.030 0.000 2.251 306 N HA -0.047 4.694 4.740 0.001 0.000 0.217 306 N C -0.511 175.008 175.510 0.014 0.000 1.124 306 N CA 0.325 53.384 53.050 0.015 0.000 0.843 306 N CB 0.542 39.033 38.487 0.005 0.000 1.024 306 N HN 0.101 nan 8.380 nan 0.000 0.501 307 D N 0.607 121.027 120.400 0.033 0.000 2.994 307 D HA 0.121 4.762 4.640 0.001 0.000 0.240 307 D C 0.868 177.157 176.300 -0.018 0.000 1.195 307 D CA -0.144 53.859 54.000 0.004 0.000 0.957 307 D CB -0.316 40.524 40.800 0.066 0.000 1.105 307 D HN -0.009 nan 8.370 nan 0.000 0.477 308 N N 0.739 119.426 118.700 -0.022 0.000 2.205 308 N HA -0.162 4.579 4.740 0.001 0.000 0.186 308 N C 0.780 176.271 175.510 -0.031 0.000 1.015 308 N CA 0.840 53.877 53.050 -0.021 0.000 0.862 308 N CB 0.087 38.562 38.487 -0.020 0.000 0.986 308 N HN 0.592 nan 8.380 nan 0.000 0.429 309 E N 0.914 121.083 120.200 -0.052 0.000 2.494 309 E HA 0.060 4.411 4.350 0.001 0.000 0.193 309 E C -0.414 176.150 176.600 -0.060 0.000 1.074 309 E CA -0.250 56.115 56.400 -0.058 0.000 0.867 309 E CB -0.135 29.517 29.700 -0.079 0.000 0.924 309 E HN 0.227 nan 8.360 nan 0.000 0.502 310 N N 1.554 120.224 118.700 -0.049 0.000 2.705 310 N HA -0.239 4.502 4.740 0.001 0.000 0.255 310 N C 0.625 176.098 175.510 -0.062 0.000 1.008 310 N CA 0.866 53.910 53.050 -0.010 0.000 0.742 310 N CB -0.770 37.742 38.487 0.042 0.000 0.906 310 N HN 0.348 nan 8.380 nan 0.000 0.541 311 K N -0.607 119.644 120.400 -0.250 0.000 2.167 311 K HA -0.058 4.263 4.320 0.001 0.000 0.203 311 K C 1.096 177.380 176.600 -0.528 0.000 1.052 311 K CA 1.011 57.013 56.287 -0.474 0.000 0.956 311 K CB 0.139 32.235 32.500 -0.673 0.000 0.735 311 K HN 0.468 nan 8.250 nan 0.000 0.451 312 Y N 0.084 120.355 120.300 -0.048 0.000 2.609 312 Y HA 0.197 4.748 4.550 0.001 0.000 0.281 312 Y C 0.790 176.798 175.900 0.180 0.000 1.132 312 Y CA -0.913 57.239 58.100 0.087 0.000 1.264 312 Y CB 0.436 39.006 38.460 0.183 0.000 1.325 312 Y HN -0.184 nan 8.280 nan 0.000 0.514 313 L N 3.208 124.555 121.223 0.208 0.000 2.473 313 L HA 0.108 4.449 4.340 0.001 0.000 0.268 313 L C -1.866 175.031 176.870 0.045 0.000 1.215 313 L CA -1.971 52.850 54.840 -0.031 0.000 0.823 313 L CB 0.035 42.073 42.059 -0.034 0.000 1.099 313 L HN -0.077 nan 8.230 nan 0.000 0.483 314 P HA 0.000 nan 4.420 nan 0.000 0.216 314 P CA 0.000 62.993 63.100 -0.178 0.000 0.800 314 P CB 0.000 31.586 31.700 -0.191 0.000 0.726