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 3c5y_1_E DATA FIRST_RESID -2 DATA SEQUENCE FQGXKIALII ENSQAAKNAV VHEALTTVAE PLGHKVFNYG XYTAEDKASL DATA SEQUENCE TYVXNGLLAG ILLNSGAADF VVTGXGTGXG SXLAANAXPG VFCGLVIDPT DATA SEQUENCE DAFLFGQIND GNAISXPYSK GFGWAAELNL QDVYRKLFDG ERGLGYPRER DATA SEQUENCE AEIXRKNRGI LRELKDASCR DXLTVLKTVD QDLLRAAIAG EKFAELFYPN DATA SEQUENCE CKDDAIANYL RSLDA 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 -2 F HA 0.000 nan 4.527 nan 0.000 0.279 -2 F C 0.000 175.832 175.800 0.053 0.000 0.967 -2 F CA 0.000 58.030 58.000 0.050 0.000 1.383 -2 F CB 0.000 39.017 39.000 0.029 0.000 1.145 -1 Q N 3.160 122.355 119.800 -1.009 0.000 2.296 -1 Q HA 0.454 4.794 4.340 0.000 0.000 0.254 -1 Q C -0.180 175.261 176.000 -0.931 0.000 0.936 -1 Q CA -0.621 54.743 55.803 -0.732 0.000 0.834 -1 Q CB 2.195 30.777 28.738 -0.260 0.000 1.340 -1 Q HN 1.080 nan 8.270 nan 0.000 0.428 3 I N 2.297 122.992 120.570 0.208 0.000 2.362 3 I HA 0.530 4.700 4.170 0.000 0.000 0.289 3 I C -0.061 176.223 176.117 0.279 0.000 0.994 3 I CA -0.792 60.586 61.300 0.129 0.000 1.158 3 I CB 1.808 39.691 38.000 -0.194 0.000 1.315 3 I HN 0.591 nan 8.210 nan 0.000 0.451 4 A N 6.770 129.743 122.820 0.255 0.000 2.317 4 A HA 0.769 5.089 4.320 0.000 0.000 0.327 4 A C -1.036 176.696 177.584 0.247 0.000 1.178 4 A CA -0.500 51.723 52.037 0.311 0.000 0.817 4 A CB 1.304 20.419 19.000 0.191 0.000 1.189 4 A HN 0.627 nan 8.150 nan 0.000 0.489 5 L N 3.226 124.612 121.223 0.272 0.000 2.307 5 L HA 0.774 5.114 4.340 0.000 0.000 0.284 5 L C -0.975 175.989 176.870 0.157 0.000 1.023 5 L CA -0.193 54.761 54.840 0.189 0.000 0.810 5 L CB 0.867 43.020 42.059 0.157 0.000 1.231 5 L HN 0.571 nan 8.230 nan 0.000 0.423 6 I N 6.374 127.009 120.570 0.107 0.000 2.512 6 I HA 0.425 4.595 4.170 0.000 0.000 0.287 6 I C -1.104 175.047 176.117 0.056 0.000 1.069 6 I CA -0.480 60.856 61.300 0.060 0.000 1.056 6 I CB 1.816 39.834 38.000 0.030 0.000 1.229 6 I HN 0.354 nan 8.210 nan 0.000 0.429 7 I N 5.278 125.847 120.570 -0.001 0.000 2.465 7 I HA 0.343 4.513 4.170 0.000 0.000 0.291 7 I C 0.029 176.142 176.117 -0.007 0.000 1.014 7 I CA -0.632 60.669 61.300 0.002 0.000 1.093 7 I CB 1.850 39.806 38.000 -0.074 0.000 1.267 7 I HN 0.602 nan 8.210 nan 0.000 0.431 8 E N 4.572 124.795 120.200 0.039 0.000 2.330 8 E HA 0.225 4.575 4.350 0.000 0.000 0.256 8 E C 0.656 177.270 176.600 0.023 0.000 1.146 8 E CA -0.512 55.907 56.400 0.033 0.000 0.945 8 E CB 0.324 30.069 29.700 0.075 0.000 1.182 8 E HN 0.569 nan 8.360 nan 0.000 0.480 9 N N 0.194 118.906 118.700 0.021 0.000 2.166 9 N HA -0.270 4.470 4.740 0.000 0.000 0.186 9 N C 1.330 176.852 175.510 0.021 0.000 1.019 9 N CA 1.869 54.927 53.050 0.013 0.000 0.856 9 N CB -0.457 38.034 38.487 0.008 0.000 0.993 9 N HN 0.465 nan 8.380 nan 0.000 0.426 10 S N -1.341 114.382 115.700 0.038 0.000 2.419 10 S HA -0.103 4.367 4.470 0.000 0.000 0.233 10 S C 1.360 175.974 174.600 0.023 0.000 1.016 10 S CA 0.716 58.937 58.200 0.035 0.000 0.974 10 S CB -0.180 63.047 63.200 0.046 0.000 0.786 10 S HN 0.354 nan 8.310 nan 0.000 0.492 11 Q N -0.079 119.735 119.800 0.024 0.000 2.159 11 Q HA 0.502 4.842 4.340 0.000 0.000 0.217 11 Q C 1.734 177.707 176.000 -0.045 0.000 0.818 11 Q CA 0.528 56.328 55.803 -0.004 0.000 1.008 11 Q CB 0.254 29.021 28.738 0.048 0.000 1.148 11 Q HN 0.607 nan 8.270 nan 0.000 0.491 12 A N 1.252 124.057 122.820 -0.025 0.000 1.986 12 A HA -0.157 4.163 4.320 0.000 0.000 0.220 12 A C 2.192 179.759 177.584 -0.029 0.000 1.171 12 A CA 1.884 53.900 52.037 -0.034 0.000 0.640 12 A CB -0.357 18.634 19.000 -0.015 0.000 0.811 12 A HN 0.355 nan 8.150 nan 0.000 0.451 13 A N -0.663 122.146 122.820 -0.019 0.000 2.070 13 A HA -0.097 4.223 4.320 0.000 0.000 0.220 13 A C 1.919 179.493 177.584 -0.017 0.000 1.159 13 A CA 1.558 53.593 52.037 -0.003 0.000 0.656 13 A CB -0.272 18.733 19.000 0.008 0.000 0.800 13 A HN 0.559 nan 8.150 nan 0.000 0.453 14 K N -0.342 120.015 120.400 -0.071 0.000 2.374 14 K HA 0.049 4.369 4.320 0.000 0.000 0.196 14 K C 1.382 177.906 176.600 -0.127 0.000 1.023 14 K CA 0.088 56.305 56.287 -0.116 0.000 1.103 14 K CB -0.016 32.327 32.500 -0.262 0.000 0.848 14 K HN 0.491 nan 8.250 nan 0.000 0.528 15 N N 2.220 120.865 118.700 -0.091 0.000 2.104 15 N HA -0.198 4.542 4.740 0.000 0.000 0.190 15 N C 1.656 177.188 175.510 0.037 0.000 1.024 15 N CA 1.595 54.607 53.050 -0.064 0.000 0.853 15 N CB 0.093 38.541 38.487 -0.065 0.000 1.008 15 N HN 0.176 nan 8.380 nan 0.000 0.424 16 A N 0.894 123.757 122.820 0.071 0.000 1.902 16 A HA -0.070 4.250 4.320 0.000 0.000 0.217 16 A C 2.601 180.260 177.584 0.125 0.000 1.181 16 A CA 1.529 53.642 52.037 0.128 0.000 0.623 16 A CB -0.863 18.200 19.000 0.104 0.000 0.818 16 A HN 0.203 nan 8.150 nan 0.000 0.443 17 V N -0.424 119.546 119.914 0.094 0.000 2.343 17 V HA -0.215 3.905 4.120 0.000 0.000 0.247 17 V C 2.558 178.739 176.094 0.145 0.000 1.051 17 V CA 1.988 64.359 62.300 0.119 0.000 1.036 17 V CB -0.561 31.351 31.823 0.148 0.000 0.654 17 V HN 0.388 nan 8.190 nan 0.000 0.451 18 V N -0.556 119.417 119.914 0.098 0.000 2.379 18 V HA -0.250 3.870 4.120 0.000 0.000 0.245 18 V C 2.341 178.567 176.094 0.220 0.000 1.044 18 V CA 2.205 64.588 62.300 0.138 0.000 1.036 18 V CB -0.892 30.880 31.823 -0.085 0.000 0.664 18 V HN 0.683 nan 8.190 nan 0.000 0.453 19 H N 0.075 119.187 119.070 0.070 0.000 2.387 19 H HA -0.199 4.357 4.556 0.000 0.000 0.299 19 H C 2.436 177.813 175.328 0.083 0.000 1.090 19 H CA 1.857 57.948 56.048 0.071 0.000 1.332 19 H CB 0.354 30.157 29.762 0.068 0.000 1.386 19 H HN 0.580 nan 8.280 nan 0.000 0.516 20 E N 0.266 120.489 120.200 0.038 0.000 2.072 20 E HA -0.127 4.223 4.350 0.000 0.000 0.191 20 E C 2.342 178.967 176.600 0.042 0.000 0.985 20 E CA 0.808 57.193 56.400 -0.026 0.000 0.801 20 E CB -0.076 29.643 29.700 0.033 0.000 0.750 20 E HN 0.520 nan 8.360 nan 0.000 0.452 21 A N 1.057 123.970 122.820 0.154 0.000 1.902 21 A HA -0.161 4.159 4.320 0.000 0.000 0.217 21 A C 2.112 179.896 177.584 0.334 0.000 1.181 21 A CA 1.254 53.447 52.037 0.261 0.000 0.623 21 A CB -0.568 18.646 19.000 0.356 0.000 0.818 21 A HN 0.383 nan 8.150 nan 0.000 0.443 22 L N 0.375 121.738 121.223 0.232 0.000 2.072 22 L HA -0.084 4.256 4.340 0.000 0.000 0.205 22 L C 2.721 179.569 176.870 -0.036 0.000 1.079 22 L CA 2.861 57.670 54.840 -0.053 0.000 0.752 22 L CB -0.968 40.975 42.059 -0.192 0.000 0.906 22 L HN 0.559 nan 8.230 nan 0.000 0.436 23 T N -5.104 109.401 114.554 -0.083 0.000 2.821 23 T HA -0.151 4.199 4.350 0.000 0.000 0.267 23 T C 1.787 176.470 174.700 -0.028 0.000 1.046 23 T CA 1.625 63.660 62.100 -0.109 0.000 1.139 23 T CB -1.110 67.608 68.868 -0.249 0.000 0.871 23 T HN 0.306 nan 8.240 nan 0.000 0.454 24 T N 1.581 116.141 114.554 0.011 0.000 2.759 24 T HA -0.031 4.319 4.350 0.000 0.000 0.269 24 T C 2.037 176.785 174.700 0.081 0.000 1.042 24 T CA 1.269 63.394 62.100 0.042 0.000 1.140 24 T CB -0.424 68.480 68.868 0.059 0.000 0.864 24 T HN 0.278 nan 8.240 nan 0.000 0.455 25 V N 0.828 120.826 119.914 0.140 0.000 2.426 25 V HA 0.124 4.244 4.120 0.000 0.000 0.242 25 V C 2.746 178.948 176.094 0.179 0.000 1.036 25 V CA 1.264 63.677 62.300 0.190 0.000 1.044 25 V CB -0.843 31.175 31.823 0.326 0.000 0.688 25 V HN 0.459 nan 8.190 nan 0.000 0.462 26 A N -0.298 122.604 122.820 0.136 0.000 1.929 26 A HA -0.160 4.160 4.320 0.000 0.000 0.216 26 A C 2.110 179.769 177.584 0.125 0.000 1.176 26 A CA 1.510 53.632 52.037 0.140 0.000 0.628 26 A CB -0.378 18.570 19.000 -0.087 0.000 0.816 26 A HN 0.582 nan 8.150 nan 0.000 0.444 27 E N -0.257 119.972 120.200 0.048 0.000 2.051 27 E HA -0.137 4.213 4.350 0.000 0.000 0.192 27 E C -0.687 175.913 176.600 -0.000 0.000 0.991 27 E CA 1.367 57.775 56.400 0.012 0.000 0.799 27 E CB -0.771 28.917 29.700 -0.020 0.000 0.748 27 E HN 0.527 nan 8.360 nan 0.000 0.449 28 P HA -0.086 nan 4.420 nan 0.000 0.234 28 P C 0.974 178.252 177.300 -0.036 0.000 1.167 28 P CA 0.941 64.032 63.100 -0.013 0.000 0.763 28 P CB 0.071 31.773 31.700 0.003 0.000 0.835 29 L N -1.601 119.614 121.223 -0.012 0.000 2.567 29 L HA 0.267 4.607 4.340 0.000 0.000 0.225 29 L C 1.480 178.200 176.870 -0.250 0.000 1.119 29 L CA 0.782 55.577 54.840 -0.075 0.000 0.871 29 L CB -0.572 41.563 42.059 0.127 0.000 1.036 29 L HN 0.097 nan 8.230 nan 0.000 0.459 30 G N -0.913 107.784 108.800 -0.172 0.000 2.144 30 G HA2 -0.185 3.775 3.960 0.000 0.000 0.218 30 G HA3 -0.185 3.775 3.960 0.000 0.000 0.218 30 G C 0.118 174.965 174.900 -0.088 0.000 0.988 30 G CA -0.495 44.532 45.100 -0.121 0.000 0.659 30 G HN 0.335 nan 8.290 nan 0.000 0.522 31 H N -0.200 118.936 119.070 0.110 0.000 2.517 31 H HA 0.637 5.193 4.556 0.000 0.000 0.346 31 H C 0.073 175.393 175.328 -0.013 0.000 1.222 31 H CA -0.115 55.954 56.048 0.034 0.000 1.314 31 H CB 1.508 31.224 29.762 -0.076 0.000 1.609 31 H HN 0.253 nan 8.280 nan 0.000 0.571 32 K N 1.197 121.684 120.400 0.146 0.000 2.376 32 K HA 0.404 4.724 4.320 0.000 0.000 0.257 32 K C -1.407 175.195 176.600 0.004 0.000 0.939 32 K CA -0.586 55.712 56.287 0.018 0.000 0.809 32 K CB 1.244 33.756 32.500 0.019 0.000 1.121 32 K HN 0.232 nan 8.250 nan 0.000 0.425 33 V N 5.147 124.996 119.914 -0.109 0.000 2.427 33 V HA 0.457 4.577 4.120 0.000 0.000 0.286 33 V C -0.861 175.152 176.094 -0.134 0.000 1.034 33 V CA -0.651 61.646 62.300 -0.004 0.000 0.893 33 V CB 0.830 32.674 31.823 0.036 0.000 0.982 33 V HN 0.583 nan 8.190 nan 0.000 0.452 34 F N 3.044 123.055 119.950 0.103 0.000 2.449 34 F HA 0.455 4.982 4.527 -0.000 0.000 0.342 34 F C 0.326 176.159 175.800 0.055 0.000 1.127 34 F CA -0.730 57.304 58.000 0.056 0.000 0.975 34 F CB 1.388 40.444 39.000 0.093 0.000 1.146 34 F HN 0.409 nan 8.300 nan 0.000 0.444 35 N N 2.809 121.544 118.700 0.058 0.000 2.462 35 N HA 0.127 4.867 4.740 0.000 0.000 0.242 35 N C -0.227 175.302 175.510 0.033 0.000 1.010 35 N CA -0.205 52.821 53.050 -0.039 0.000 0.939 35 N CB 0.306 38.513 38.487 -0.466 0.000 1.127 35 N HN 0.493 nan 8.380 nan 0.000 0.509 36 Y N 2.386 122.702 120.300 0.027 0.000 2.490 36 Y HA 0.264 4.814 4.550 0.000 0.000 0.281 36 Y C 1.688 177.437 175.900 -0.252 0.000 1.174 36 Y CA 0.721 58.839 58.100 0.029 0.000 1.295 36 Y CB -0.137 38.364 38.460 0.067 0.000 1.062 36 Y HN 0.756 nan 8.280 nan 0.000 0.522 40 T N -2.284 112.345 114.554 0.125 0.000 2.821 40 T HA 0.718 5.068 4.350 0.000 0.000 0.306 40 T C 0.675 175.401 174.700 0.044 0.000 1.313 40 T CA -0.245 61.900 62.100 0.075 0.000 1.012 40 T CB 1.744 70.661 68.868 0.080 0.000 1.298 40 T HN 0.233 nan 8.240 nan 0.000 0.502 41 A N 0.001 122.840 122.820 0.031 0.000 2.172 41 A HA 0.131 4.451 4.320 0.000 0.000 0.216 41 A C 1.513 179.112 177.584 0.025 0.000 1.154 41 A CA 1.216 53.266 52.037 0.021 0.000 0.701 41 A CB -0.809 18.203 19.000 0.019 0.000 0.789 41 A HN 0.846 nan 8.150 nan 0.000 0.465 42 E N 0.725 120.945 120.200 0.034 0.000 2.474 42 E HA 0.095 4.445 4.350 0.000 0.000 0.195 42 E C -0.660 175.963 176.600 0.039 0.000 1.039 42 E CA -0.219 56.201 56.400 0.032 0.000 0.881 42 E CB 0.050 29.769 29.700 0.031 0.000 0.970 42 E HN 0.434 nan 8.360 nan 0.000 0.486 43 D N 0.600 121.032 120.400 0.052 0.000 2.506 43 D HA -0.064 4.576 4.640 0.000 0.000 0.234 43 D C 1.000 177.325 176.300 0.042 0.000 1.143 43 D CA 0.177 54.217 54.000 0.067 0.000 0.871 43 D CB 0.995 41.845 40.800 0.083 0.000 1.190 43 D HN -0.212 nan 8.370 nan 0.000 0.459 44 K N 0.725 121.150 120.400 0.042 0.000 2.228 44 K HA 0.141 4.461 4.320 0.000 0.000 0.202 44 K C 0.974 177.586 176.600 0.020 0.000 1.051 44 K CA 0.662 56.965 56.287 0.026 0.000 0.960 44 K CB 0.159 32.672 32.500 0.023 0.000 0.743 44 K HN 0.551 nan 8.250 nan 0.000 0.458 45 A N 1.701 124.540 122.820 0.032 0.000 2.807 45 A HA 0.416 4.736 4.320 0.000 0.000 0.307 45 A C 0.191 177.777 177.584 0.004 0.000 1.532 45 A CA -0.158 51.889 52.037 0.017 0.000 1.215 45 A CB -0.176 18.844 19.000 0.034 0.000 1.127 45 A HN 0.193 nan 8.150 nan 0.000 0.543 46 S N 2.222 117.917 115.700 -0.009 0.000 2.537 46 S HA 0.668 5.138 4.470 0.000 0.000 0.275 46 S C -0.240 174.340 174.600 -0.033 0.000 1.272 46 S CA -0.405 57.785 58.200 -0.017 0.000 1.050 46 S CB 0.146 63.338 63.200 -0.014 0.000 0.961 46 S HN 0.549 nan 8.310 nan 0.000 0.496 47 L N 3.687 124.889 121.223 -0.035 0.000 2.346 47 L HA 0.567 4.907 4.340 0.000 0.000 0.274 47 L C 0.582 177.427 176.870 -0.041 0.000 1.007 47 L CA -0.858 53.955 54.840 -0.046 0.000 0.818 47 L CB 2.231 44.265 42.059 -0.040 0.000 1.284 47 L HN 0.740 nan 8.230 nan 0.000 0.424 48 T N -2.796 111.714 114.554 -0.073 0.000 2.948 48 T HA 0.264 4.614 4.350 0.000 0.000 0.285 48 T C 0.917 175.568 174.700 -0.081 0.000 1.019 48 T CA -0.505 61.534 62.100 -0.102 0.000 1.013 48 T CB 0.936 69.677 68.868 -0.212 0.000 1.117 48 T HN 0.557 nan 8.240 nan 0.000 0.533 49 Y N 0.575 120.861 120.300 -0.023 0.000 2.403 49 Y HA 0.269 4.819 4.550 0.000 0.000 0.291 49 Y C 0.659 176.538 175.900 -0.035 0.000 1.143 49 Y CA -0.323 57.762 58.100 -0.025 0.000 1.257 49 Y CB -1.294 37.152 38.460 -0.022 0.000 0.984 49 Y HN 0.324 nan 8.280 nan 0.000 0.550 53 G N 1.360 110.149 108.800 -0.019 0.000 2.402 53 G HA2 -0.133 3.827 3.960 0.000 0.000 0.216 53 G HA3 -0.133 3.827 3.960 0.000 0.000 0.216 53 G C 1.463 176.324 174.900 -0.065 0.000 1.162 53 G CA 1.142 46.222 45.100 -0.032 0.000 0.777 53 G HN 0.192 nan 8.290 nan 0.000 0.539 54 L N 0.170 121.349 121.223 -0.074 0.000 2.046 54 L HA 0.101 4.441 4.340 0.000 0.000 0.208 54 L C 2.498 179.304 176.870 -0.106 0.000 1.077 54 L CA 1.415 56.201 54.840 -0.089 0.000 0.747 54 L CB -0.633 41.369 42.059 -0.095 0.000 0.896 54 L HN 0.174 nan 8.230 nan 0.000 0.432 55 L N -0.006 121.148 121.223 -0.116 0.000 2.046 55 L HA -0.082 4.258 4.340 0.000 0.000 0.208 55 L C 2.537 179.317 176.870 -0.150 0.000 1.077 55 L CA 2.052 56.805 54.840 -0.145 0.000 0.747 55 L CB -1.246 40.727 42.059 -0.144 0.000 0.896 55 L HN 0.311 nan 8.230 nan 0.000 0.432 56 A N -0.580 122.168 122.820 -0.121 0.000 1.908 56 A HA -0.131 4.189 4.320 0.000 0.000 0.218 56 A C 2.368 179.888 177.584 -0.107 0.000 1.181 56 A CA 1.713 53.681 52.037 -0.116 0.000 0.627 56 A CB -1.593 17.352 19.000 -0.093 0.000 0.818 56 A HN 0.525 nan 8.150 nan 0.000 0.445 57 G N -0.077 108.664 108.800 -0.099 0.000 2.440 57 G HA2 -0.208 3.752 3.960 0.000 0.000 0.218 57 G HA3 -0.208 3.752 3.960 0.000 0.000 0.218 57 G C 1.536 176.397 174.900 -0.066 0.000 1.154 57 G CA 1.172 46.219 45.100 -0.088 0.000 0.767 57 G HN 0.494 nan 8.290 nan 0.000 0.552 58 I N 0.295 120.822 120.570 -0.072 0.000 2.202 58 I HA -0.099 4.071 4.170 0.000 0.000 0.242 58 I C 2.707 178.838 176.117 0.023 0.000 1.091 58 I CA 0.677 61.955 61.300 -0.037 0.000 1.368 58 I CB -0.191 37.744 38.000 -0.108 0.000 1.058 58 I HN 0.126 nan 8.210 nan 0.000 0.410 59 L N 0.034 121.228 121.223 -0.047 0.000 2.056 59 L HA -0.189 4.152 4.340 0.000 0.000 0.207 59 L C 2.486 179.341 176.870 -0.024 0.000 1.078 59 L CA 1.290 56.110 54.840 -0.034 0.000 0.749 59 L CB -0.480 41.465 42.059 -0.190 0.000 0.901 59 L HN 0.270 nan 8.230 nan 0.000 0.433 60 L N -0.541 120.655 121.223 -0.044 0.000 2.095 60 L HA -0.112 4.228 4.340 0.000 0.000 0.204 60 L C 2.288 179.151 176.870 -0.012 0.000 1.080 60 L CA 0.825 55.645 54.840 -0.033 0.000 0.759 60 L CB -0.491 41.539 42.059 -0.049 0.000 0.914 60 L HN 0.308 nan 8.230 nan 0.000 0.439 61 N N -0.357 118.337 118.700 -0.009 0.000 2.396 61 N HA -0.115 4.625 4.740 0.000 0.000 0.180 61 N C 1.958 177.480 175.510 0.019 0.000 1.028 61 N CA 1.553 54.604 53.050 0.002 0.000 0.893 61 N CB 0.045 38.528 38.487 -0.007 0.000 0.967 61 N HN 0.360 nan 8.380 nan 0.000 0.440 62 S N -1.003 114.722 115.700 0.041 0.000 2.501 62 S HA 0.207 4.677 4.470 0.000 0.000 0.220 62 S C 1.483 176.065 174.600 -0.030 0.000 0.997 62 S CA 0.671 58.896 58.200 0.041 0.000 0.919 62 S CB 0.390 63.673 63.200 0.139 0.000 0.778 62 S HN 0.344 nan 8.310 nan 0.000 0.523 63 G N 0.777 109.558 108.800 -0.032 0.000 2.157 63 G HA2 -0.210 3.750 3.960 0.000 0.000 0.248 63 G HA3 -0.210 3.750 3.960 0.000 0.000 0.248 63 G C 0.923 175.759 174.900 -0.107 0.000 0.979 63 G CA 0.125 45.192 45.100 -0.056 0.000 0.650 63 G HN 1.170 nan 8.290 nan 0.000 0.529 64 A N -0.718 122.014 122.820 -0.146 0.000 2.067 64 A HA 0.659 4.979 4.320 0.000 0.000 0.219 64 A C 1.509 178.943 177.584 -0.249 0.000 1.158 64 A CA 2.144 54.035 52.037 -0.244 0.000 0.661 64 A CB -0.075 18.779 19.000 -0.245 0.000 0.801 64 A HN 2.214 nan 8.150 nan 0.000 0.452 65 A N -1.129 121.606 122.820 -0.141 0.000 2.475 65 A HA 0.582 4.902 4.320 0.000 0.000 0.301 65 A C -0.379 177.195 177.584 -0.017 0.000 1.059 65 A CA -0.372 51.608 52.037 -0.095 0.000 0.710 65 A CB 0.925 19.881 19.000 -0.074 0.000 1.288 65 A HN 0.069 nan 8.150 nan 0.000 0.408 66 D N -0.190 120.237 120.400 0.044 0.000 2.355 66 D HA 0.209 4.849 4.640 0.000 0.000 0.206 66 D C -0.785 175.629 176.300 0.190 0.000 1.010 66 D CA 1.300 55.355 54.000 0.090 0.000 0.875 66 D CB 0.529 41.381 40.800 0.088 0.000 0.966 66 D HN 0.361 nan 8.370 nan 0.000 0.512 67 F N 0.523 120.483 119.950 0.018 0.000 2.641 67 F HA 0.348 4.875 4.527 -0.000 0.000 0.308 67 F C -1.508 174.333 175.800 0.067 0.000 1.105 67 F CA -0.875 57.168 58.000 0.072 0.000 0.964 67 F CB 1.807 40.865 39.000 0.098 0.000 1.294 67 F HN -0.432 nan 8.300 nan 0.000 0.442 68 V N 5.116 124.939 119.914 -0.153 0.000 2.540 68 V HA 0.595 4.715 4.120 0.000 0.000 0.302 68 V C -1.050 175.115 176.094 0.118 0.000 1.035 68 V CA -0.834 61.473 62.300 0.012 0.000 0.873 68 V CB 1.869 33.643 31.823 -0.082 0.000 0.992 68 V HN 0.557 nan 8.190 nan 0.000 0.428 69 V N 4.222 124.293 119.914 0.262 0.000 2.384 69 V HA 0.722 4.842 4.120 0.000 0.000 0.287 69 V C 0.154 176.389 176.094 0.235 0.000 1.020 69 V CA 0.109 62.602 62.300 0.321 0.000 0.850 69 V CB 1.672 33.715 31.823 0.367 0.000 0.987 69 V HN 1.036 nan 8.190 nan 0.000 0.436 70 T N 2.710 117.396 114.554 0.220 0.000 2.598 70 T HA 0.923 5.273 4.350 0.000 0.000 0.289 70 T C -0.332 174.508 174.700 0.233 0.000 1.056 70 T CA 0.207 62.433 62.100 0.211 0.000 1.088 70 T CB 1.786 70.715 68.868 0.102 0.000 1.519 70 T HN 1.384 nan 8.240 nan 0.000 0.488 74 T N -1.470 113.014 114.554 -0.116 0.000 2.969 74 T HA 0.511 4.861 4.350 0.000 0.000 0.250 74 T C 1.379 175.978 174.700 -0.167 0.000 1.021 74 T CA 1.334 63.361 62.100 -0.122 0.000 1.003 74 T CB 1.209 70.013 68.868 -0.107 0.000 1.040 74 T HN 2.032 nan 8.240 nan 0.000 0.492 81 A N 0.496 123.348 122.820 0.053 0.000 1.970 81 A HA 0.218 4.538 4.320 0.000 0.000 0.216 81 A C 2.262 179.840 177.584 -0.009 0.000 1.170 81 A CA 1.697 53.766 52.037 0.053 0.000 0.645 81 A CB -0.319 18.756 19.000 0.125 0.000 0.816 81 A HN 0.370 nan 8.150 nan 0.000 0.447 82 A N 0.467 123.275 122.820 -0.020 0.000 1.873 82 A HA -0.161 4.160 4.320 0.000 0.000 0.215 82 A C 1.839 179.367 177.584 -0.093 0.000 1.186 82 A CA 1.525 53.527 52.037 -0.058 0.000 0.616 82 A CB -0.594 18.371 19.000 -0.057 0.000 0.823 82 A HN 0.508 nan 8.150 nan 0.000 0.442 83 N N 0.467 119.118 118.700 -0.081 0.000 2.520 83 N HA 0.024 4.764 4.740 0.000 0.000 0.185 83 N C 0.906 176.348 175.510 -0.113 0.000 1.068 83 N CA 0.808 53.792 53.050 -0.110 0.000 0.911 83 N CB -0.432 38.020 38.487 -0.057 0.000 0.961 83 N HN 0.545 nan 8.380 nan 0.000 0.446 87 G N -0.119 108.553 108.800 -0.213 0.000 2.200 87 G HA2 -0.196 3.764 3.960 0.000 0.000 0.268 87 G HA3 -0.196 3.764 3.960 0.000 0.000 0.268 87 G C -0.039 174.696 174.900 -0.275 0.000 0.986 87 G CA 0.526 45.534 45.100 -0.153 0.000 0.677 87 G HN 0.679 nan 8.290 nan 0.000 0.532 88 V N 0.284 119.897 119.914 -0.502 0.000 2.398 88 V HA 0.693 4.813 4.120 0.000 0.000 0.286 88 V C -0.361 175.329 176.094 -0.673 0.000 1.026 88 V CA -0.600 61.465 62.300 -0.392 0.000 0.868 88 V CB 1.269 32.947 31.823 -0.242 0.000 0.982 88 V HN 0.203 nan 8.190 nan 0.000 0.443 89 F N 3.652 123.596 119.950 -0.009 0.000 2.532 89 F HA 0.427 4.954 4.527 0.000 0.000 0.365 89 F C 0.091 175.952 175.800 0.102 0.000 1.112 89 F CA -0.372 57.652 58.000 0.039 0.000 1.082 89 F CB 1.331 40.349 39.000 0.030 0.000 1.319 89 F HN 0.458 nan 8.300 nan 0.000 0.457 90 C N 3.113 122.505 119.300 0.152 0.000 2.281 90 C HA 0.842 5.302 4.460 0.000 0.000 0.325 90 C C 0.841 175.849 174.990 0.030 0.000 1.282 90 C CA -0.273 58.783 59.018 0.064 0.000 1.640 90 C CB -0.613 27.105 27.740 -0.037 0.000 2.288 90 C HN 0.963 nan 8.230 nan 0.000 0.507 91 G N 4.344 113.031 108.800 -0.188 0.000 2.504 91 G HA2 0.529 4.489 3.960 0.000 0.000 0.288 91 G HA3 0.529 4.489 3.960 0.000 0.000 0.288 91 G C -1.124 173.578 174.900 -0.329 0.000 1.182 91 G CA -0.422 44.401 45.100 -0.460 0.000 0.894 91 G HN 0.766 nan 8.290 nan 0.000 0.521 92 L N 1.803 122.883 121.223 -0.239 0.000 2.318 92 L HA 0.587 4.927 4.340 0.000 0.000 0.277 92 L C -0.572 176.195 176.870 -0.172 0.000 1.008 92 L CA -0.567 54.170 54.840 -0.171 0.000 0.846 92 L CB 1.558 43.552 42.059 -0.109 0.000 1.220 92 L HN 0.214 nan 8.230 nan 0.000 0.423 93 V N 6.430 126.241 119.914 -0.171 0.000 2.495 93 V HA 0.407 4.527 4.120 0.000 0.000 0.298 93 V C 0.560 176.607 176.094 -0.080 0.000 1.031 93 V CA -0.471 61.754 62.300 -0.125 0.000 0.871 93 V CB 1.755 33.493 31.823 -0.141 0.000 0.988 93 V HN 0.666 nan 8.190 nan 0.000 0.432 94 I N 2.417 122.954 120.570 -0.055 0.000 3.136 94 I HA 0.197 4.367 4.170 0.000 0.000 0.262 94 I C 0.720 176.817 176.117 -0.034 0.000 1.132 94 I CA 0.796 62.071 61.300 -0.041 0.000 1.450 94 I CB -0.166 37.814 38.000 -0.033 0.000 1.315 94 I HN 0.833 nan 8.210 nan 0.000 0.460 95 D N 0.140 120.523 120.400 -0.028 0.000 2.553 95 D HA 0.319 4.959 4.640 0.000 0.000 0.249 95 D C -2.412 173.877 176.300 -0.020 0.000 1.062 95 D CA -1.773 52.211 54.000 -0.028 0.000 1.085 95 D CB 0.726 41.512 40.800 -0.023 0.000 1.350 95 D HN -0.227 nan 8.370 nan 0.000 0.575 96 P HA -0.010 nan 4.420 nan 0.000 0.221 96 P C 0.958 178.279 177.300 0.035 0.000 1.150 96 P CA 1.234 64.331 63.100 -0.005 0.000 0.800 96 P CB 0.142 31.827 31.700 -0.025 0.000 0.787 97 T N -0.676 113.888 114.554 0.016 0.000 2.812 97 T HA -0.112 4.238 4.350 0.000 0.000 0.264 97 T C 1.278 176.034 174.700 0.093 0.000 1.042 97 T CA 1.349 63.474 62.100 0.040 0.000 1.140 97 T CB -0.896 67.962 68.868 -0.016 0.000 0.870 97 T HN 0.127 nan 8.240 nan 0.000 0.445 98 D N 1.595 122.026 120.400 0.053 0.000 2.123 98 D HA -0.058 4.582 4.640 0.000 0.000 0.196 98 D C 2.348 178.708 176.300 0.101 0.000 0.992 98 D CA 1.284 55.319 54.000 0.059 0.000 0.833 98 D CB -0.423 40.387 40.800 0.015 0.000 0.954 98 D HN 0.409 nan 8.370 nan 0.000 0.455 99 A N 0.537 123.410 122.820 0.089 0.000 1.902 99 A HA -0.168 4.152 4.320 0.000 0.000 0.217 99 A C 2.109 179.793 177.584 0.165 0.000 1.181 99 A CA 1.084 53.188 52.037 0.111 0.000 0.623 99 A CB -0.979 18.048 19.000 0.044 0.000 0.818 99 A HN 0.260 nan 8.150 nan 0.000 0.443 100 F N 0.676 120.634 119.950 0.014 0.000 2.102 100 F HA -0.139 4.388 4.527 0.000 0.000 0.298 100 F C 1.866 177.671 175.800 0.008 0.000 1.105 100 F CA 1.808 59.805 58.000 -0.006 0.000 1.239 100 F CB -0.329 38.637 39.000 -0.057 0.000 0.991 100 F HN 0.136 nan 8.300 nan 0.000 0.474 101 L N -1.033 120.146 121.223 -0.073 0.000 2.056 101 L HA -0.184 4.156 4.340 0.000 0.000 0.207 101 L C 2.443 179.271 176.870 -0.070 0.000 1.078 101 L CA 1.287 56.029 54.840 -0.163 0.000 0.749 101 L CB -0.969 41.092 42.059 0.004 0.000 0.901 101 L HN 0.226 nan 8.230 nan 0.000 0.433 102 F N 1.231 121.129 119.950 -0.086 0.000 2.091 102 F HA -0.210 4.317 4.527 0.000 0.000 0.299 102 F C 2.193 177.954 175.800 -0.065 0.000 1.103 102 F CA 1.754 59.730 58.000 -0.040 0.000 1.228 102 F CB -0.700 38.309 39.000 0.015 0.000 0.984 102 F HN -0.011 nan 8.300 nan 0.000 0.477 103 G N -0.824 107.906 108.800 -0.116 0.000 2.408 103 G HA2 -0.177 3.783 3.960 0.000 0.000 0.217 103 G HA3 -0.177 3.783 3.960 0.000 0.000 0.217 103 G C 1.443 176.181 174.900 -0.271 0.000 1.150 103 G CA 0.567 45.542 45.100 -0.209 0.000 0.776 103 G HN 0.352 nan 8.290 nan 0.000 0.542 104 Q N -0.126 119.465 119.800 -0.347 0.000 2.212 104 Q HA 0.188 4.528 4.340 0.000 0.000 0.199 104 Q C 2.594 178.478 176.000 -0.194 0.000 0.950 104 Q CA 0.573 56.193 55.803 -0.305 0.000 0.863 104 Q CB 0.090 28.544 28.738 -0.474 0.000 0.944 104 Q HN 0.568 nan 8.270 nan 0.000 0.465 105 I N 0.032 120.493 120.570 -0.183 0.000 2.556 105 I HA -0.127 4.043 4.170 0.000 0.000 0.251 105 I C 1.064 177.083 176.117 -0.164 0.000 1.105 105 I CA 0.800 62.030 61.300 -0.118 0.000 1.436 105 I CB 0.051 38.021 38.000 -0.050 0.000 1.139 105 I HN 0.133 nan 8.210 nan 0.000 0.438 106 N N -0.338 118.207 118.700 -0.258 0.000 2.439 106 N HA -0.073 4.667 4.740 0.000 0.000 0.176 106 N C -0.017 175.226 175.510 -0.445 0.000 1.029 106 N CA 0.257 53.105 53.050 -0.337 0.000 0.886 106 N CB 0.238 38.512 38.487 -0.355 0.000 1.057 106 N HN 0.055 nan 8.380 nan 0.000 0.437 107 D N 0.249 120.309 120.400 -0.567 0.000 2.697 107 D HA -0.116 4.524 4.640 0.000 0.000 0.238 107 D C 0.177 176.268 176.300 -0.349 0.000 1.152 107 D CA 0.811 54.573 54.000 -0.396 0.000 0.666 107 D CB -1.260 39.407 40.800 -0.221 0.000 1.037 107 D HN 0.371 nan 8.370 nan 0.000 0.423 108 G N 0.534 108.962 108.800 -0.620 0.000 2.621 108 G HA2 0.338 4.298 3.960 0.000 0.000 0.271 108 G HA3 0.338 4.298 3.960 0.000 0.000 0.271 108 G C 1.022 176.015 174.900 0.154 0.000 1.236 108 G CA 0.020 45.054 45.100 -0.110 0.000 0.958 108 G HN 0.385 nan 8.290 nan 0.000 0.512 109 N N -1.518 117.245 118.700 0.105 0.000 2.177 109 N HA 0.436 5.176 4.740 0.000 0.000 0.218 109 N C -0.043 175.011 175.510 -0.760 0.000 1.182 109 N CA 0.258 53.215 53.050 -0.156 0.000 0.882 109 N CB 0.937 39.436 38.487 0.020 0.000 1.052 109 N HN 0.670 nan 8.380 nan 0.000 0.519 110 A N 0.403 122.882 122.820 -0.569 0.000 2.606 110 A HA 0.770 5.090 4.320 0.000 0.000 0.293 110 A C -1.353 176.064 177.584 -0.280 0.000 1.082 110 A CA -0.952 50.713 52.037 -0.619 0.000 0.685 110 A CB 1.161 19.996 19.000 -0.276 0.000 1.284 110 A HN 0.346 nan 8.150 nan 0.000 0.408 111 I N -1.606 118.879 120.570 -0.142 0.000 2.769 111 I HA 0.863 5.033 4.170 0.000 0.000 0.298 111 I C -0.391 175.717 176.117 -0.015 0.000 1.128 111 I CA -0.507 60.744 61.300 -0.080 0.000 1.031 111 I CB 2.112 40.134 38.000 0.037 0.000 1.235 111 I HN 0.554 nan 8.210 nan 0.000 0.423 115 Y N -0.564 119.681 120.300 -0.092 0.000 2.481 115 Y HA 0.279 4.829 4.550 0.000 0.000 0.247 115 Y C 1.905 177.572 175.900 -0.389 0.000 1.151 115 Y CA 0.310 58.160 58.100 -0.417 0.000 1.238 115 Y CB 0.715 38.907 38.460 -0.447 0.000 1.179 115 Y HN 0.245 nan 8.280 nan 0.000 0.524 116 S N -1.101 114.607 115.700 0.013 0.000 3.148 116 S HA 0.079 4.549 4.470 0.000 0.000 0.246 116 S C 0.563 175.235 174.600 0.121 0.000 1.041 116 S CA -0.448 57.796 58.200 0.072 0.000 0.813 116 S CB 0.378 63.596 63.200 0.031 0.000 0.813 116 S HN 0.091 nan 8.310 nan 0.000 0.546 117 K N 1.731 122.169 120.400 0.063 0.000 2.436 117 K HA 0.290 4.610 4.320 0.000 0.000 0.282 117 K C 0.879 177.534 176.600 0.091 0.000 1.044 117 K CA 0.933 57.251 56.287 0.053 0.000 1.028 117 K CB -0.118 32.386 32.500 0.006 0.000 0.919 117 K HN 0.441 nan 8.250 nan 0.000 0.474 118 G N 4.017 112.866 108.800 0.082 0.000 2.184 118 G HA2 -0.299 3.661 3.960 0.000 0.000 0.264 118 G HA3 -0.299 3.661 3.960 0.000 0.000 0.264 118 G C -0.121 174.846 174.900 0.112 0.000 0.975 118 G CA 0.122 45.264 45.100 0.070 0.000 0.642 118 G HN 0.636 nan 8.290 nan 0.000 0.536 119 F N 2.528 122.498 119.950 0.034 0.000 2.499 119 F HA 0.565 5.092 4.527 0.000 0.000 0.353 119 F C 1.094 176.938 175.800 0.073 0.000 1.196 119 F CA 0.417 58.458 58.000 0.069 0.000 1.244 119 F CB 0.031 39.094 39.000 0.106 0.000 1.577 119 F HN 0.230 nan 8.300 nan 0.000 0.614 120 G N 2.189 110.968 108.800 -0.034 0.000 3.234 120 G HA2 0.115 4.075 3.960 0.000 0.000 0.159 120 G HA3 0.115 4.075 3.960 0.000 0.000 0.159 120 G C -1.141 173.795 174.900 0.060 0.000 1.175 120 G CA -0.634 44.481 45.100 0.025 0.000 0.900 120 G HN 0.227 nan 8.290 nan 0.000 0.621 121 W N 0.779 122.026 121.300 -0.088 0.000 2.343 121 W HA 0.353 5.013 4.660 0.000 0.000 0.337 121 W C 1.238 177.677 176.519 -0.133 0.000 1.320 121 W CA 0.707 57.999 57.345 -0.090 0.000 1.290 121 W CB -0.666 28.761 29.460 -0.055 0.000 1.206 121 W HN 1.234 nan 8.180 nan 0.000 0.565 122 A N 2.102 124.958 122.820 0.060 0.000 2.861 122 A HA -0.208 4.112 4.320 0.000 0.000 0.261 122 A C 1.734 179.237 177.584 -0.135 0.000 1.351 122 A CA 1.630 53.640 52.037 -0.045 0.000 0.904 122 A CB -1.876 17.119 19.000 -0.007 0.000 1.076 122 A HN 1.260 nan 8.150 nan 0.000 0.729 123 A N 0.181 122.825 122.820 -0.293 0.000 2.019 123 A HA -0.039 4.281 4.320 0.000 0.000 0.219 123 A C 1.888 179.238 177.584 -0.390 0.000 1.164 123 A CA 1.878 53.593 52.037 -0.537 0.000 0.644 123 A CB -0.378 17.775 19.000 -1.413 0.000 0.805 123 A HN 1.191 nan 8.150 nan 0.000 0.449 124 E N 0.644 120.693 120.200 -0.252 0.000 2.274 124 E HA -0.120 4.230 4.350 0.000 0.000 0.194 124 E C 1.773 178.357 176.600 -0.026 0.000 0.996 124 E CA 0.989 57.378 56.400 -0.019 0.000 0.840 124 E CB -0.537 29.198 29.700 0.057 0.000 0.772 124 E HN 0.630 nan 8.360 nan 0.000 0.491 125 L N 0.696 121.879 121.223 -0.066 0.000 2.095 125 L HA -0.052 4.288 4.340 0.000 0.000 0.204 125 L C 2.587 179.415 176.870 -0.070 0.000 1.080 125 L CA 1.270 56.080 54.840 -0.051 0.000 0.759 125 L CB -0.582 41.448 42.059 -0.048 0.000 0.914 125 L HN 0.170 nan 8.230 nan 0.000 0.439 126 N N 0.652 119.296 118.700 -0.093 0.000 2.149 126 N HA -0.189 4.551 4.740 0.000 0.000 0.188 126 N C 1.890 177.306 175.510 -0.155 0.000 1.019 126 N CA 1.267 54.256 53.050 -0.101 0.000 0.857 126 N CB -0.133 38.297 38.487 -0.095 0.000 0.997 126 N HN 0.182 nan 8.380 nan 0.000 0.426 127 L N 0.192 121.313 121.223 -0.170 0.000 2.012 127 L HA -0.241 4.099 4.340 0.000 0.000 0.210 127 L C 2.494 178.967 176.870 -0.662 0.000 1.073 127 L CA 1.477 56.075 54.840 -0.404 0.000 0.748 127 L CB -0.614 41.330 42.059 -0.193 0.000 0.891 127 L HN 0.391 nan 8.230 nan 0.000 0.431 128 Q N -0.303 119.356 119.800 -0.236 0.000 2.096 128 Q HA -0.227 4.113 4.340 0.000 0.000 0.204 128 Q C 1.866 177.844 176.000 -0.037 0.000 0.982 128 Q CA 1.639 57.424 55.803 -0.030 0.000 0.850 128 Q CB -0.183 28.590 28.738 0.058 0.000 0.901 128 Q HN 0.512 nan 8.270 nan 0.000 0.422 129 D N 0.028 120.383 120.400 -0.076 0.000 2.123 129 D HA -0.125 4.515 4.640 0.000 0.000 0.196 129 D C 1.990 178.257 176.300 -0.056 0.000 0.992 129 D CA 0.890 54.863 54.000 -0.046 0.000 0.833 129 D CB -0.151 40.618 40.800 -0.052 0.000 0.954 129 D HN 0.047 nan 8.370 nan 0.000 0.455 130 V N 0.731 120.564 119.914 -0.134 0.000 2.307 130 V HA -0.251 3.869 4.120 0.000 0.000 0.245 130 V C 2.137 178.186 176.094 -0.074 0.000 1.045 130 V CA 1.301 63.525 62.300 -0.126 0.000 1.024 130 V CB -0.644 31.067 31.823 -0.187 0.000 0.651 130 V HN 0.143 nan 8.190 nan 0.000 0.449 131 Y N 0.749 121.029 120.300 -0.033 0.000 2.224 131 Y HA -0.133 4.417 4.550 0.000 0.000 0.289 131 Y C 2.625 178.482 175.900 -0.073 0.000 1.146 131 Y CA 0.892 58.944 58.100 -0.080 0.000 1.182 131 Y CB -0.816 37.766 38.460 0.204 0.000 0.983 131 Y HN 0.196 nan 8.280 nan 0.000 0.524 132 R N -0.061 120.535 120.500 0.159 0.000 2.115 132 R HA -0.111 4.229 4.340 0.000 0.000 0.230 132 R C 2.068 178.417 176.300 0.082 0.000 1.111 132 R CA 0.925 57.106 56.100 0.135 0.000 0.976 132 R CB -0.022 30.340 30.300 0.102 0.000 0.870 132 R HN 0.154 nan 8.270 nan 0.000 0.445 133 K N 0.637 121.056 120.400 0.032 0.000 2.103 133 K HA -0.030 4.290 4.320 0.000 0.000 0.204 133 K C 2.043 178.637 176.600 -0.010 0.000 1.052 133 K CA 0.950 57.272 56.287 0.059 0.000 0.945 133 K CB -0.071 32.480 32.500 0.086 0.000 0.722 133 K HN 0.232 nan 8.250 nan 0.000 0.443 134 L N -0.633 120.457 121.223 -0.221 0.000 2.240 134 L HA -0.015 4.325 4.340 0.000 0.000 0.211 134 L C 1.207 177.811 176.870 -0.443 0.000 1.106 134 L CA 0.747 55.306 54.840 -0.469 0.000 0.793 134 L CB -0.061 41.355 42.059 -1.073 0.000 0.927 134 L HN 0.002 nan 8.230 nan 0.000 0.446 135 F N -1.917 118.040 119.950 0.011 0.000 2.682 135 F HA 0.270 4.797 4.527 0.000 0.000 0.308 135 F C 0.316 176.264 175.800 0.247 0.000 1.093 135 F CA -0.909 57.097 58.000 0.010 0.000 1.244 135 F CB 0.095 39.047 39.000 -0.080 0.000 1.052 135 F HN -0.145 nan 8.300 nan 0.000 0.573 136 D N 0.199 120.788 120.400 0.314 0.000 2.492 136 D HA 0.525 5.165 4.640 0.000 0.000 0.248 136 D C 0.091 176.525 176.300 0.224 0.000 1.101 136 D CA 0.395 54.570 54.000 0.291 0.000 0.840 136 D CB 1.602 42.528 40.800 0.210 0.000 1.209 136 D HN 0.319 nan 8.370 nan 0.000 0.524 137 G N 2.653 111.598 108.800 0.242 0.000 2.570 137 G HA2 -0.088 3.872 3.960 0.000 0.000 0.686 137 G HA3 -0.088 3.872 3.960 0.000 0.000 0.686 137 G C -0.718 174.276 174.900 0.157 0.000 1.257 137 G CA -0.978 44.232 45.100 0.184 0.000 0.846 137 G HN 0.470 nan 8.290 nan 0.000 0.627 138 E N 0.989 121.264 120.200 0.124 0.000 2.376 138 E HA 0.253 4.603 4.350 0.000 0.000 0.266 138 E C 0.773 177.400 176.600 0.044 0.000 1.009 138 E CA -0.212 56.237 56.400 0.082 0.000 0.902 138 E CB 0.614 30.356 29.700 0.069 0.000 0.972 138 E HN 0.375 nan 8.360 nan 0.000 0.439 139 R N 0.731 121.240 120.500 0.015 0.000 2.553 139 R HA 0.324 4.664 4.340 0.000 0.000 0.263 139 R C 0.848 177.116 176.300 -0.053 0.000 1.066 139 R CA -0.209 55.870 56.100 -0.036 0.000 1.135 139 R CB 0.391 30.667 30.300 -0.040 0.000 1.148 139 R HN 0.859 nan 8.270 nan 0.000 0.558 140 G N 0.552 109.293 108.800 -0.098 0.000 2.225 140 G HA2 -0.251 3.709 3.960 0.000 0.000 0.267 140 G HA3 -0.251 3.709 3.960 0.000 0.000 0.267 140 G C 0.538 175.398 174.900 -0.066 0.000 1.024 140 G CA 0.488 45.529 45.100 -0.098 0.000 0.784 140 G HN 0.493 nan 8.290 nan 0.000 0.507 141 L N -0.049 121.142 121.223 -0.053 0.000 2.509 141 L HA 0.372 4.713 4.340 0.000 0.000 0.222 141 L C 1.693 178.556 176.870 -0.012 0.000 1.123 141 L CA 0.633 55.463 54.840 -0.017 0.000 0.856 141 L CB -0.432 41.636 42.059 0.016 0.000 0.985 141 L HN 1.087 nan 8.230 nan 0.000 0.456 142 G N 0.004 108.784 108.800 -0.034 0.000 2.716 142 G HA2 -0.282 3.678 3.960 0.000 0.000 0.686 142 G HA3 -0.282 3.678 3.960 0.000 0.000 0.686 142 G C -1.328 173.614 174.900 0.070 0.000 1.337 142 G CA -0.542 44.553 45.100 -0.008 0.000 0.829 142 G HN 0.110 nan 8.290 nan 0.000 0.599 143 Y N 2.018 122.294 120.300 -0.040 0.000 2.390 143 Y HA 0.560 5.110 4.550 0.000 0.000 0.324 143 Y C -2.418 173.494 175.900 0.021 0.000 1.151 143 Y CA -1.618 56.495 58.100 0.021 0.000 1.053 143 Y CB 1.913 40.417 38.460 0.073 0.000 1.277 143 Y HN 0.660 nan 8.280 nan 0.000 0.432 144 P HA 0.300 nan 4.420 nan 0.000 0.269 144 P C 0.287 177.416 177.300 -0.284 0.000 1.215 144 P CA -0.127 62.575 63.100 -0.662 0.000 0.780 144 P CB 0.933 32.388 31.700 -0.409 0.000 0.898 145 R N 1.616 121.965 120.500 -0.251 0.000 2.139 145 R HA -0.173 4.167 4.340 0.000 0.000 0.243 145 R C 1.873 178.128 176.300 -0.076 0.000 1.145 145 R CA 1.408 57.449 56.100 -0.100 0.000 0.976 145 R CB -0.304 29.959 30.300 -0.061 0.000 0.866 145 R HN 0.639 nan 8.270 nan 0.000 0.449 146 E N 1.012 121.156 120.200 -0.093 0.000 2.265 146 E HA -0.211 4.139 4.350 0.000 0.000 0.196 146 E C 1.098 177.669 176.600 -0.050 0.000 0.996 146 E CA 1.193 57.556 56.400 -0.062 0.000 0.832 146 E CB -0.144 29.520 29.700 -0.060 0.000 0.756 146 E HN 0.405 nan 8.360 nan 0.000 0.491 147 R N 0.227 120.693 120.500 -0.057 0.000 2.393 147 R HA 0.368 4.708 4.340 0.000 0.000 0.244 147 R C 2.018 178.298 176.300 -0.032 0.000 0.920 147 R CA 0.409 56.486 56.100 -0.038 0.000 1.076 147 R CB 0.276 30.556 30.300 -0.033 0.000 1.119 147 R HN 0.162 nan 8.270 nan 0.000 0.524 148 A N 1.828 124.628 122.820 -0.033 0.000 1.884 148 A HA -0.299 4.021 4.320 0.000 0.000 0.219 148 A C 2.095 179.662 177.584 -0.028 0.000 1.197 148 A CA 2.058 54.078 52.037 -0.027 0.000 0.637 148 A CB -0.297 18.691 19.000 -0.021 0.000 0.827 148 A HN 0.263 nan 8.150 nan 0.000 0.450 149 E N 0.003 120.188 120.200 -0.025 0.000 2.077 149 E HA -0.056 4.294 4.350 0.000 0.000 0.193 149 E C 0.905 177.489 176.600 -0.027 0.000 0.989 149 E CA 0.510 56.895 56.400 -0.025 0.000 0.800 149 E CB -0.443 29.245 29.700 -0.020 0.000 0.746 149 E HN 0.633 nan 8.360 nan 0.000 0.452 153 K N 0.911 121.283 120.400 -0.046 0.000 2.057 153 K HA -0.008 4.312 4.320 0.000 0.000 0.207 153 K C 1.388 177.959 176.600 -0.049 0.000 1.049 153 K CA 1.650 57.912 56.287 -0.042 0.000 0.931 153 K CB -0.135 32.347 32.500 -0.031 0.000 0.714 153 K HN 0.130 nan 8.250 nan 0.000 0.440 154 N N 1.036 119.706 118.700 -0.050 0.000 2.166 154 N HA -0.128 4.612 4.740 0.000 0.000 0.186 154 N C 1.664 177.124 175.510 -0.083 0.000 1.019 154 N CA 1.048 54.066 53.050 -0.053 0.000 0.856 154 N CB -0.126 38.336 38.487 -0.043 0.000 0.993 154 N HN 0.204 nan 8.380 nan 0.000 0.426 155 R N -0.042 120.392 120.500 -0.110 0.000 2.083 155 R HA -0.064 4.276 4.340 0.000 0.000 0.237 155 R C 2.273 178.469 176.300 -0.174 0.000 1.137 155 R CA 1.430 57.425 56.100 -0.174 0.000 0.951 155 R CB -0.729 29.458 30.300 -0.189 0.000 0.851 155 R HN 0.240 nan 8.270 nan 0.000 0.434 156 G N 1.115 109.845 108.800 -0.115 0.000 2.432 156 G HA2 -0.203 3.758 3.960 0.000 0.000 0.219 156 G HA3 -0.203 3.758 3.960 0.000 0.000 0.219 156 G C 1.464 176.325 174.900 -0.064 0.000 1.135 156 G CA 0.484 45.531 45.100 -0.087 0.000 0.767 156 G HN 0.176 nan 8.290 nan 0.000 0.550 157 I N -0.071 120.466 120.570 -0.055 0.000 2.353 157 I HA -0.060 4.110 4.170 0.000 0.000 0.248 157 I C 2.502 178.605 176.117 -0.023 0.000 1.119 157 I CA 0.309 61.591 61.300 -0.031 0.000 1.417 157 I CB -0.126 37.859 38.000 -0.025 0.000 1.078 157 I HN 0.161 nan 8.210 nan 0.000 0.421 158 L N 1.160 122.355 121.223 -0.048 0.000 2.017 158 L HA -0.162 4.178 4.340 0.000 0.000 0.208 158 L C 2.613 179.493 176.870 0.018 0.000 1.073 158 L CA 1.793 56.618 54.840 -0.025 0.000 0.745 158 L CB -0.659 41.347 42.059 -0.089 0.000 0.894 158 L HN 0.074 nan 8.230 nan 0.000 0.432 159 R N -0.428 120.032 120.500 -0.066 0.000 2.091 159 R HA -0.214 4.126 4.340 0.000 0.000 0.238 159 R C 2.260 178.612 176.300 0.087 0.000 1.136 159 R CA 1.704 57.830 56.100 0.043 0.000 0.959 159 R CB -0.480 29.790 30.300 -0.049 0.000 0.856 159 R HN 0.578 nan 8.270 nan 0.000 0.437 160 E N 0.855 121.075 120.200 0.033 0.000 2.110 160 E HA -0.199 4.152 4.350 0.000 0.000 0.193 160 E C 1.957 178.582 176.600 0.041 0.000 0.988 160 E CA 0.775 57.193 56.400 0.031 0.000 0.804 160 E CB 0.041 29.747 29.700 0.011 0.000 0.745 160 E HN 0.126 nan 8.360 nan 0.000 0.458 161 L N 1.566 122.817 121.223 0.046 0.000 2.017 161 L HA -0.143 4.197 4.340 0.000 0.000 0.208 161 L C 2.299 179.206 176.870 0.061 0.000 1.073 161 L CA 1.975 56.843 54.840 0.047 0.000 0.745 161 L CB -0.393 41.694 42.059 0.047 0.000 0.894 161 L HN -0.041 nan 8.230 nan 0.000 0.432 162 K N -0.997 119.466 120.400 0.105 0.000 2.211 162 K HA -0.156 4.164 4.320 0.000 0.000 0.203 162 K C 1.606 178.238 176.600 0.055 0.000 1.050 162 K CA 1.230 57.572 56.287 0.092 0.000 0.945 162 K CB -0.058 32.536 32.500 0.157 0.000 0.732 162 K HN 0.364 nan 8.250 nan 0.000 0.451 163 D N 0.212 120.653 120.400 0.068 0.000 2.219 163 D HA -0.107 4.533 4.640 0.000 0.000 0.205 163 D C 1.525 177.837 176.300 0.021 0.000 0.970 163 D CA 1.103 55.127 54.000 0.040 0.000 0.851 163 D CB 0.129 40.954 40.800 0.042 0.000 0.943 163 D HN 0.341 nan 8.370 nan 0.000 0.488 164 A N 0.357 123.191 122.820 0.022 0.000 1.975 164 A HA -0.047 4.274 4.320 0.000 0.000 0.215 164 A C 2.278 179.866 177.584 0.006 0.000 1.170 164 A CA 1.401 53.445 52.037 0.012 0.000 0.656 164 A CB -0.174 18.834 19.000 0.013 0.000 0.821 164 A HN 0.269 nan 8.150 nan 0.000 0.449 165 S N -1.555 114.150 115.700 0.009 0.000 2.425 165 S HA 0.035 4.505 4.470 0.000 0.000 0.225 165 S C 0.709 175.302 174.600 -0.012 0.000 1.024 165 S CA 0.424 58.624 58.200 0.000 0.000 0.951 165 S CB -0.746 62.457 63.200 0.004 0.000 0.796 165 S HN 0.453 nan 8.310 nan 0.000 0.498 166 C N 2.732 122.022 119.300 -0.017 0.000 2.376 166 C HA 0.645 5.105 4.460 0.000 0.000 0.335 166 C C 0.636 175.608 174.990 -0.030 0.000 1.229 166 C CA -1.255 57.744 59.018 -0.032 0.000 1.867 166 C CB 0.770 28.477 27.740 -0.054 0.000 2.319 166 C HN 0.481 nan 8.230 nan 0.000 0.515 167 R N 2.010 122.488 120.500 -0.036 0.000 2.641 167 R HA 0.216 4.557 4.340 0.000 0.000 0.269 167 R C 0.607 176.882 176.300 -0.042 0.000 1.074 167 R CA -0.111 55.967 56.100 -0.036 0.000 1.133 167 R CB 0.530 30.805 30.300 -0.041 0.000 1.029 167 R HN 0.838 nan 8.270 nan 0.000 0.488 171 T N -0.447 114.028 114.554 -0.131 0.000 2.821 171 T HA -0.068 4.282 4.350 0.000 0.000 0.267 171 T C 1.716 176.337 174.700 -0.132 0.000 1.046 171 T CA 1.883 63.908 62.100 -0.125 0.000 1.139 171 T CB -0.143 68.678 68.868 -0.079 0.000 0.871 171 T HN 0.149 nan 8.240 nan 0.000 0.454 172 V N 1.579 121.424 119.914 -0.115 0.000 2.343 172 V HA -0.095 4.025 4.120 0.000 0.000 0.247 172 V C 2.456 178.477 176.094 -0.122 0.000 1.051 172 V CA 1.397 63.637 62.300 -0.100 0.000 1.036 172 V CB -0.621 31.152 31.823 -0.083 0.000 0.654 172 V HN 0.451 nan 8.190 nan 0.000 0.451 173 L N -0.537 120.584 121.223 -0.169 0.000 2.131 173 L HA -0.193 4.147 4.340 0.000 0.000 0.210 173 L C 2.493 179.187 176.870 -0.294 0.000 1.092 173 L CA 1.633 56.354 54.840 -0.198 0.000 0.759 173 L CB -0.532 41.385 42.059 -0.237 0.000 0.903 173 L HN 0.314 nan 8.230 nan 0.000 0.435 174 K N -0.794 119.358 120.400 -0.413 0.000 2.243 174 K HA -0.051 4.269 4.320 0.000 0.000 0.201 174 K C 1.901 178.441 176.600 -0.101 0.000 1.051 174 K CA 1.582 57.666 56.287 -0.339 0.000 0.970 174 K CB 0.055 32.362 32.500 -0.322 0.000 0.755 174 K HN 0.426 nan 8.250 nan 0.000 0.465 175 T N -2.331 112.167 114.554 -0.094 0.000 2.990 175 T HA 0.129 4.479 4.350 0.000 0.000 0.250 175 T C 0.836 175.514 174.700 -0.036 0.000 1.041 175 T CA -0.400 61.670 62.100 -0.050 0.000 1.010 175 T CB 0.058 68.895 68.868 -0.052 0.000 1.003 175 T HN -0.086 nan 8.240 nan 0.000 0.499 176 V N 2.907 122.796 119.914 -0.042 0.000 3.096 176 V HA 0.188 4.308 4.120 0.000 0.000 0.306 176 V C 0.244 176.327 176.094 -0.018 0.000 1.088 176 V CA -0.506 61.774 62.300 -0.034 0.000 1.129 176 V CB 0.795 32.592 31.823 -0.044 0.000 1.014 176 V HN 0.544 nan 8.190 nan 0.000 0.486 177 D N 3.906 124.290 120.400 -0.026 0.000 2.502 177 D HA -0.041 4.599 4.640 0.000 0.000 0.249 177 D C 0.867 177.155 176.300 -0.019 0.000 1.188 177 D CA 0.312 54.298 54.000 -0.024 0.000 0.890 177 D CB 1.203 41.981 40.800 -0.035 0.000 1.140 177 D HN 0.602 nan 8.370 nan 0.000 0.505 178 Q N 2.939 122.736 119.800 -0.005 0.000 2.297 178 Q HA -0.092 4.248 4.340 0.000 0.000 0.204 178 Q C 0.856 176.843 176.000 -0.023 0.000 0.962 178 Q CA 0.865 56.670 55.803 0.004 0.000 0.879 178 Q CB 0.223 28.974 28.738 0.020 0.000 0.947 178 Q HN 0.630 nan 8.270 nan 0.000 0.462 179 D N 0.253 120.635 120.400 -0.031 0.000 2.234 179 D HA -0.074 4.566 4.640 0.000 0.000 0.205 179 D C 1.916 178.182 176.300 -0.056 0.000 0.962 179 D CA 0.223 54.198 54.000 -0.042 0.000 0.855 179 D CB 0.136 40.914 40.800 -0.038 0.000 0.951 179 D HN 0.124 nan 8.370 nan 0.000 0.500 180 L N 0.737 121.926 121.223 -0.058 0.000 2.056 180 L HA -0.075 4.265 4.340 0.000 0.000 0.207 180 L C 2.049 178.867 176.870 -0.086 0.000 1.078 180 L CA 1.095 55.891 54.840 -0.074 0.000 0.749 180 L CB -0.471 41.544 42.059 -0.074 0.000 0.901 180 L HN -0.035 nan 8.230 nan 0.000 0.433 181 L N -0.410 120.769 121.223 -0.073 0.000 2.027 181 L HA -0.155 4.185 4.340 0.000 0.000 0.206 181 L C 2.638 179.432 176.870 -0.127 0.000 1.074 181 L CA 1.666 56.455 54.840 -0.086 0.000 0.745 181 L CB -0.656 41.384 42.059 -0.031 0.000 0.898 181 L HN 0.210 nan 8.230 nan 0.000 0.433 182 R N -0.415 120.024 120.500 -0.102 0.000 2.091 182 R HA -0.119 4.221 4.340 0.000 0.000 0.238 182 R C 2.230 178.447 176.300 -0.138 0.000 1.136 182 R CA 1.342 57.369 56.100 -0.121 0.000 0.959 182 R CB -0.701 29.550 30.300 -0.083 0.000 0.856 182 R HN 0.543 nan 8.270 nan 0.000 0.437 183 A N 1.150 123.903 122.820 -0.113 0.000 1.930 183 A HA -0.065 4.255 4.320 0.000 0.000 0.217 183 A C 2.334 179.838 177.584 -0.134 0.000 1.175 183 A CA 1.533 53.508 52.037 -0.104 0.000 0.627 183 A CB -0.477 18.473 19.000 -0.084 0.000 0.815 183 A HN 0.394 nan 8.150 nan 0.000 0.443 184 A N 0.321 123.043 122.820 -0.163 0.000 1.969 184 A HA 0.017 4.337 4.320 0.000 0.000 0.218 184 A C 1.875 179.291 177.584 -0.280 0.000 1.169 184 A CA 1.394 53.320 52.037 -0.185 0.000 0.635 184 A CB -0.606 18.287 19.000 -0.178 0.000 0.810 184 A HN 1.046 nan 8.150 nan 0.000 0.445 185 I N -4.878 115.434 120.570 -0.430 0.000 3.941 185 I HA 0.514 4.684 4.170 0.000 0.000 0.335 185 I C 1.484 177.272 176.117 -0.548 0.000 1.402 185 I CA 0.542 61.308 61.300 -0.891 0.000 1.112 185 I CB 0.299 37.427 38.000 -1.453 0.000 1.043 185 I HN 0.068 nan 8.210 nan 0.000 0.395 186 A N 1.451 124.129 122.820 -0.236 0.000 2.206 186 A HA 0.339 4.659 4.320 0.000 0.000 0.211 186 A C 1.563 179.159 177.584 0.021 0.000 1.158 186 A CA 0.533 52.517 52.037 -0.088 0.000 0.761 186 A CB -1.022 17.941 19.000 -0.063 0.000 0.801 186 A HN 0.552 nan 8.150 nan 0.000 0.473 187 G N -0.623 108.219 108.800 0.070 0.000 2.484 187 G HA2 0.197 4.157 3.960 0.000 0.000 0.235 187 G HA3 0.197 4.157 3.960 0.000 0.000 0.235 187 G C 0.493 175.522 174.900 0.214 0.000 1.282 187 G CA -0.023 45.179 45.100 0.171 0.000 0.857 187 G HN 0.530 nan 8.290 nan 0.000 0.571 188 E N 0.690 121.007 120.200 0.197 0.000 2.160 188 E HA -0.138 4.212 4.350 0.000 0.000 0.195 188 E C 1.576 178.261 176.600 0.142 0.000 0.991 188 E CA 0.911 57.395 56.400 0.141 0.000 0.810 188 E CB 0.111 29.861 29.700 0.083 0.000 0.742 188 E HN 0.302 nan 8.360 nan 0.000 0.466 189 K N -0.278 120.228 120.400 0.177 0.000 2.358 189 K HA 0.047 4.367 4.320 0.000 0.000 0.197 189 K C 1.332 178.015 176.600 0.139 0.000 1.025 189 K CA -0.127 56.226 56.287 0.110 0.000 1.104 189 K CB -0.089 32.433 32.500 0.036 0.000 0.855 189 K HN 0.099 nan 8.250 nan 0.000 0.531 190 F N 2.596 122.619 119.950 0.121 0.000 2.065 190 F HA -0.331 4.197 4.527 0.000 0.000 0.298 190 F C 2.083 178.018 175.800 0.225 0.000 1.112 190 F CA 2.092 60.204 58.000 0.186 0.000 1.212 190 F CB -0.168 38.931 39.000 0.164 0.000 0.975 190 F HN 0.076 nan 8.300 nan 0.000 0.476 191 A N -0.222 122.824 122.820 0.376 0.000 1.908 191 A HA -0.275 4.045 4.320 0.000 0.000 0.218 191 A C 2.229 179.975 177.584 0.269 0.000 1.181 191 A CA 1.857 54.163 52.037 0.450 0.000 0.627 191 A CB -1.114 18.160 19.000 0.456 0.000 0.818 191 A HN 0.648 nan 8.150 nan 0.000 0.445 192 E N -0.268 120.022 120.200 0.151 0.000 2.150 192 E HA -0.132 4.218 4.350 0.000 0.000 0.193 192 E C 1.760 178.391 176.600 0.052 0.000 0.985 192 E CA 1.094 57.549 56.400 0.091 0.000 0.814 192 E CB -0.149 29.585 29.700 0.056 0.000 0.752 192 E HN 0.656 nan 8.360 nan 0.000 0.466 193 L N -0.518 120.692 121.223 -0.022 0.000 2.298 193 L HA 0.057 4.397 4.340 0.000 0.000 0.209 193 L C 2.187 179.027 176.870 -0.051 0.000 1.084 193 L CA 0.140 54.962 54.840 -0.030 0.000 0.816 193 L CB -0.242 41.612 42.059 -0.341 0.000 0.967 193 L HN 0.150 nan 8.230 nan 0.000 0.460 194 F N 0.115 119.857 119.950 -0.346 0.000 2.104 194 F HA -0.111 4.416 4.527 0.000 0.000 0.288 194 F C 2.399 177.975 175.800 -0.374 0.000 1.107 194 F CA 1.190 58.881 58.000 -0.515 0.000 1.208 194 F CB -0.468 37.780 39.000 -1.253 0.000 1.033 194 F HN -0.137 nan 8.300 nan 0.000 0.478 195 Y N 0.796 120.976 120.300 -0.200 0.000 2.151 195 Y HA -0.145 4.405 4.550 0.000 0.000 0.284 195 Y C -0.444 175.316 175.900 -0.233 0.000 1.166 195 Y CA 1.802 59.765 58.100 -0.228 0.000 1.163 195 Y CB -2.524 35.952 38.460 0.026 0.000 0.974 195 Y HN 0.174 nan 8.280 nan 0.000 0.511 196 P HA -0.062 nan 4.420 nan 0.000 0.226 196 P C 0.620 177.865 177.300 -0.092 0.000 1.153 196 P CA 1.422 64.505 63.100 -0.029 0.000 0.777 196 P CB 0.190 31.903 31.700 0.022 0.000 0.794 197 N N -2.062 116.513 118.700 -0.208 0.000 2.220 197 N HA 0.016 4.756 4.740 0.000 0.000 0.195 197 N C 0.053 175.371 175.510 -0.321 0.000 1.123 197 N CA -0.042 52.870 53.050 -0.229 0.000 0.874 197 N CB -0.103 38.227 38.487 -0.262 0.000 0.995 197 N HN 0.117 nan 8.380 nan 0.000 0.498 198 C N 2.421 121.418 119.300 -0.504 0.000 2.648 198 C HA 0.159 4.620 4.460 0.000 0.000 0.415 198 C C 1.579 176.427 174.990 -0.236 0.000 1.366 198 C CA -0.059 58.644 59.018 -0.526 0.000 1.756 198 C CB -0.424 26.786 27.740 -0.883 0.000 2.549 198 C HN 0.319 nan 8.230 nan 0.000 0.597 199 K N 2.313 122.623 120.400 -0.150 0.000 2.361 199 K HA 0.081 4.401 4.320 0.000 0.000 0.194 199 K C 0.163 176.740 176.600 -0.037 0.000 1.032 199 K CA 0.210 56.453 56.287 -0.074 0.000 1.048 199 K CB 0.172 32.641 32.500 -0.052 0.000 0.842 199 K HN 0.664 nan 8.250 nan 0.000 0.526 200 D N 1.466 121.850 120.400 -0.027 0.000 2.454 200 D HA 0.036 4.676 4.640 0.000 0.000 0.225 200 D C -0.023 176.306 176.300 0.048 0.000 1.081 200 D CA -0.141 53.870 54.000 0.018 0.000 0.864 200 D CB 1.041 41.862 40.800 0.035 0.000 1.040 200 D HN -0.076 nan 8.370 nan 0.000 0.517 201 D N 2.748 123.175 120.400 0.046 0.000 2.182 201 D HA -0.147 4.493 4.640 0.000 0.000 0.201 201 D C 1.758 178.120 176.300 0.104 0.000 0.986 201 D CA 0.980 55.022 54.000 0.070 0.000 0.847 201 D CB 0.146 40.976 40.800 0.050 0.000 0.942 201 D HN 0.562 nan 8.370 nan 0.000 0.467 202 A N 0.451 123.326 122.820 0.092 0.000 1.930 202 A HA -0.093 4.227 4.320 0.000 0.000 0.217 202 A C 2.344 180.023 177.584 0.158 0.000 1.175 202 A CA 0.665 52.767 52.037 0.107 0.000 0.627 202 A CB -0.520 18.522 19.000 0.069 0.000 0.815 202 A HN 0.186 nan 8.150 nan 0.000 0.443 203 I N -0.420 120.247 120.570 0.162 0.000 2.252 203 I HA -0.231 3.939 4.170 0.000 0.000 0.245 203 I C 2.968 179.290 176.117 0.341 0.000 1.102 203 I CA 0.908 62.344 61.300 0.226 0.000 1.385 203 I CB -0.315 37.812 38.000 0.212 0.000 1.064 203 I HN 0.357 nan 8.210 nan 0.000 0.414 204 A N 1.156 124.187 122.820 0.351 0.000 1.877 204 A HA -0.222 4.098 4.320 0.000 0.000 0.216 204 A C 2.063 179.897 177.584 0.416 0.000 1.186 204 A CA 1.937 54.278 52.037 0.507 0.000 0.620 204 A CB -0.689 18.538 19.000 0.378 0.000 0.822 204 A HN 0.402 nan 8.150 nan 0.000 0.443 205 N N -1.449 117.408 118.700 0.261 0.000 2.120 205 N HA -0.176 4.564 4.740 0.000 0.000 0.188 205 N C 1.594 177.210 175.510 0.176 0.000 1.024 205 N CA 1.733 54.889 53.050 0.176 0.000 0.852 205 N CB -0.630 37.935 38.487 0.131 0.000 1.003 205 N HN 0.674 nan 8.380 nan 0.000 0.424 206 Y N 1.643 122.017 120.300 0.123 0.000 2.200 206 Y HA -0.033 4.517 4.550 0.000 0.000 0.290 206 Y C 2.210 178.170 175.900 0.101 0.000 1.137 206 Y CA 1.212 59.365 58.100 0.088 0.000 1.163 206 Y CB -0.299 38.199 38.460 0.063 0.000 0.988 206 Y HN -0.034 nan 8.280 nan 0.000 0.518 207 L N -0.447 120.901 121.223 0.210 0.000 2.056 207 L HA -0.218 4.123 4.340 0.000 0.000 0.207 207 L C 2.542 179.477 176.870 0.109 0.000 1.078 207 L CA 1.512 56.444 54.840 0.154 0.000 0.749 207 L CB -0.536 41.689 42.059 0.277 0.000 0.901 207 L HN 0.101 nan 8.230 nan 0.000 0.433 208 R N -0.012 120.595 120.500 0.179 0.000 2.152 208 R HA -0.140 4.200 4.340 0.000 0.000 0.232 208 R C 2.525 178.800 176.300 -0.043 0.000 1.117 208 R CA 1.492 57.621 56.100 0.047 0.000 0.981 208 R CB -0.303 29.988 30.300 -0.014 0.000 0.870 208 R HN 0.440 nan 8.270 nan 0.000 0.451 209 S N 0.359 115.997 115.700 -0.102 0.000 2.507 209 S HA -0.036 4.434 4.470 0.000 0.000 0.235 209 S C 1.750 176.233 174.600 -0.194 0.000 0.988 209 S CA 0.686 58.793 58.200 -0.156 0.000 0.944 209 S CB -0.146 62.919 63.200 -0.225 0.000 0.762 209 S HN 0.272 nan 8.310 nan 0.000 0.526 210 L N 0.784 121.885 121.223 -0.204 0.000 2.492 210 L HA 0.196 4.536 4.340 0.000 0.000 0.223 210 L C 0.150 176.965 176.870 -0.091 0.000 1.132 210 L CA 0.200 54.937 54.840 -0.171 0.000 0.850 210 L CB -0.315 41.648 42.059 -0.159 0.000 0.966 210 L HN 0.254 nan 8.230 nan 0.000 0.454 211 D N -0.110 120.249 120.400 -0.068 0.000 2.294 211 D HA 0.664 5.304 4.640 0.000 0.000 0.250 211 D C -0.104 176.169 176.300 -0.045 0.000 1.058 211 D CA 0.110 54.085 54.000 -0.042 0.000 0.950 211 D CB 2.170 42.952 40.800 -0.029 0.000 1.158 211 D HN 0.078 nan 8.370 nan 0.000 0.453 212 A N 0.000 122.799 122.820 -0.034 0.000 2.254 212 A HA 0.000 4.320 4.320 0.000 0.000 0.244 212 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 212 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 212 A HN 0.000 nan 8.150 nan 0.000 0.486