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 2wee_1_A DATA FIRST_RESID 2 DATA SEQUENCE TATQITGVVL AAGRSNRLGT PKQLLPYRDT TVLGATLDVA RQAGFDQLIL DATA SEQUENCE TLGGAASAVR AAMALDGTDV VVVEXXXXGC AASLRVALAR VHPRATGIVL DATA SEQUENCE MLGDQPQVAP ATLRRIIDVG PATEIMVCRY ADGVGHPFWF SRTVFGELAR DATA SEQUENCE LHGDKGVWKL VHSGRHPVRE LAVDGXVPLD VDTWDDYRRL LES 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.726 174.700 0.043 0.000 1.109 2 T CA 0.000 62.123 62.100 0.038 0.000 1.349 2 T CB 0.000 68.895 68.868 0.044 0.000 0.612 3 A N 1.919 124.761 122.820 0.037 0.000 1.972 3 A HA 0.311 4.626 4.320 -0.008 0.000 0.219 3 A C 1.464 179.079 177.584 0.052 0.000 1.169 3 A CA 1.723 53.783 52.037 0.038 0.000 0.635 3 A CB -0.942 18.076 19.000 0.029 0.000 0.810 3 A HN 1.648 nan 8.150 nan 0.000 0.446 4 T N -3.001 111.590 114.554 0.061 0.000 2.940 4 T HA 0.670 5.015 4.350 -0.008 0.000 0.288 4 T C -0.619 174.145 174.700 0.108 0.000 1.033 4 T CA -0.834 61.317 62.100 0.084 0.000 1.033 4 T CB 1.746 70.663 68.868 0.082 0.000 1.079 4 T HN 0.358 nan 8.240 nan 0.000 0.496 5 Q N 0.430 120.317 119.800 0.144 0.000 2.484 5 Q HA 0.656 4.991 4.340 -0.008 0.000 0.285 5 Q C -1.125 175.010 176.000 0.226 0.000 1.097 5 Q CA -0.991 54.918 55.803 0.176 0.000 0.802 5 Q CB 2.875 31.731 28.738 0.197 0.000 1.444 5 Q HN 0.662 nan 8.270 nan 0.000 0.429 6 I N 0.820 121.547 120.570 0.262 0.000 2.465 6 I HA 0.363 4.529 4.170 -0.008 0.000 0.291 6 I C -0.640 175.688 176.117 0.351 0.000 1.014 6 I CA -0.517 61.002 61.300 0.365 0.000 1.093 6 I CB 2.317 40.572 38.000 0.424 0.000 1.267 6 I HN 0.441 nan 8.210 nan 0.000 0.431 7 T N 4.011 118.705 114.554 0.234 0.000 2.824 7 T HA 0.524 4.870 4.350 -0.008 0.000 0.280 7 T C 0.173 174.732 174.700 -0.234 0.000 0.995 7 T CA -0.588 61.515 62.100 0.005 0.000 1.009 7 T CB 1.656 70.487 68.868 -0.062 0.000 0.955 7 T HN 0.760 nan 8.240 nan 0.000 0.452 8 G N 1.143 109.482 108.800 -0.767 0.000 2.348 8 G HA2 0.574 4.529 3.960 -0.008 0.000 0.312 8 G HA3 0.574 4.529 3.960 -0.008 0.000 0.312 8 G C -1.008 173.574 174.900 -0.530 0.000 1.126 8 G CA -0.437 43.948 45.100 -1.193 0.000 0.865 8 G HN 0.650 nan 8.290 nan 0.000 0.474 9 V N 2.639 122.355 119.914 -0.330 0.000 2.407 9 V HA 0.317 4.432 4.120 -0.008 0.000 0.291 9 V C -0.253 175.760 176.094 -0.136 0.000 1.018 9 V CA -0.692 61.490 62.300 -0.197 0.000 0.842 9 V CB 1.651 33.386 31.823 -0.148 0.000 0.996 9 V HN 0.540 nan 8.190 nan 0.000 0.426 10 V N 6.586 126.426 119.914 -0.124 0.000 2.350 10 V HA 0.415 4.530 4.120 -0.008 0.000 0.276 10 V C 0.004 176.048 176.094 -0.085 0.000 1.028 10 V CA -0.434 61.812 62.300 -0.090 0.000 0.860 10 V CB 1.453 33.231 31.823 -0.076 0.000 0.990 10 V HN 0.629 nan 8.190 nan 0.000 0.453 11 L N 4.642 125.815 121.223 -0.084 0.000 2.265 11 L HA 0.646 4.981 4.340 -0.008 0.000 0.288 11 L C 0.671 177.489 176.870 -0.087 0.000 1.058 11 L CA -0.127 54.665 54.840 -0.080 0.000 0.809 11 L CB 1.256 43.274 42.059 -0.069 0.000 1.179 11 L HN 0.753 nan 8.230 nan 0.000 0.429 12 A N 2.480 125.254 122.820 -0.077 0.000 2.585 12 A HA 0.555 4.870 4.320 -0.008 0.000 0.281 12 A C 0.986 178.529 177.584 -0.069 0.000 0.945 12 A CA 0.283 52.274 52.037 -0.077 0.000 1.031 12 A CB 0.453 19.411 19.000 -0.070 0.000 1.221 12 A HN 0.747 nan 8.150 nan 0.000 0.496 13 A N -0.286 122.495 122.820 -0.066 0.000 2.147 13 A HA 0.507 4.822 4.320 -0.008 0.000 0.211 13 A C 1.414 178.962 177.584 -0.059 0.000 1.160 13 A CA 0.716 52.718 52.037 -0.058 0.000 0.781 13 A CB -0.352 18.617 19.000 -0.052 0.000 0.842 13 A HN 1.005 nan 8.150 nan 0.000 0.475 14 G N 0.849 109.609 108.800 -0.067 0.000 2.491 14 G HA2 0.365 4.320 3.960 -0.008 0.000 0.238 14 G HA3 0.365 4.320 3.960 -0.008 0.000 0.238 14 G C 0.311 175.166 174.900 -0.077 0.000 1.277 14 G CA -0.440 44.618 45.100 -0.070 0.000 0.851 14 G HN 0.734 nan 8.290 nan 0.000 0.573 15 R N 0.142 120.598 120.500 -0.073 0.000 2.546 15 R HA 0.550 4.885 4.340 -0.008 0.000 0.266 15 R C -0.479 175.761 176.300 -0.099 0.000 1.086 15 R CA -0.766 55.287 56.100 -0.077 0.000 1.160 15 R CB 0.841 31.104 30.300 -0.061 0.000 1.138 15 R HN 0.254 nan 8.270 nan 0.000 0.567 16 S N 0.566 116.202 115.700 -0.106 0.000 2.499 16 S HA 0.072 4.537 4.470 -0.008 0.000 0.238 16 S C 0.236 174.757 174.600 -0.132 0.000 1.205 16 S CA -0.559 57.553 58.200 -0.146 0.000 1.203 16 S CB 0.050 63.151 63.200 -0.166 0.000 0.954 16 S HN 0.591 nan 8.310 nan 0.000 0.484 17 N N 2.691 121.329 118.700 -0.103 0.000 2.205 17 N HA -0.058 4.677 4.740 -0.008 0.000 0.186 17 N C 1.285 176.754 175.510 -0.069 0.000 1.015 17 N CA 1.171 54.177 53.050 -0.073 0.000 0.862 17 N CB 0.089 38.542 38.487 -0.058 0.000 0.986 17 N HN 0.415 nan 8.380 nan 0.000 0.429 18 R N -0.730 119.706 120.500 -0.106 0.000 2.427 18 R HA 0.312 4.647 4.340 -0.008 0.000 0.262 18 R C 0.998 177.208 176.300 -0.151 0.000 0.943 18 R CA -0.019 56.029 56.100 -0.087 0.000 1.081 18 R CB 0.480 30.732 30.300 -0.081 0.000 1.166 18 R HN 0.197 nan 8.270 nan 0.000 0.534 19 L N -1.660 119.427 121.223 -0.226 0.000 2.433 19 L HA 0.340 4.676 4.340 -0.008 0.000 0.200 19 L C 1.387 178.311 176.870 0.090 0.000 1.059 19 L CA 0.707 55.326 54.840 -0.368 0.000 0.835 19 L CB 0.176 41.809 42.059 -0.710 0.000 1.076 19 L HN 0.398 nan 8.230 nan 0.000 0.481 20 G N 0.117 108.934 108.800 0.027 0.000 2.175 20 G HA2 -0.233 3.722 3.960 -0.008 0.000 0.244 20 G HA3 -0.233 3.722 3.960 -0.008 0.000 0.244 20 G C 0.314 175.254 174.900 0.066 0.000 0.982 20 G CA 0.252 45.401 45.100 0.081 0.000 0.641 20 G HN 0.356 nan 8.290 nan 0.000 0.527 21 T N 0.230 114.798 114.554 0.022 0.000 2.889 21 T HA 0.598 4.944 4.350 -0.008 0.000 0.315 21 T C -3.102 171.551 174.700 -0.078 0.000 1.291 21 T CA -0.730 61.373 62.100 0.005 0.000 1.028 21 T CB 2.149 71.064 68.868 0.079 0.000 1.235 21 T HN -0.013 nan 8.240 nan 0.000 0.491 22 P HA 0.189 nan 4.420 nan 0.000 0.266 22 P C 0.604 177.820 177.300 -0.139 0.000 1.215 22 P CA -0.162 62.881 63.100 -0.095 0.000 0.763 22 P CB 0.367 32.029 31.700 -0.062 0.000 0.806 23 K N 3.031 123.322 120.400 -0.183 0.000 2.152 23 K HA -0.247 4.068 4.320 -0.008 0.000 0.206 23 K C 1.119 177.628 176.600 -0.152 0.000 1.048 23 K CA 1.509 57.662 56.287 -0.223 0.000 0.933 23 K CB -0.370 31.994 32.500 -0.226 0.000 0.721 23 K HN 0.222 nan 8.250 nan 0.000 0.447 24 Q N 0.931 120.665 119.800 -0.110 0.000 2.226 24 Q HA 0.037 4.372 4.340 -0.008 0.000 0.204 24 Q C 1.602 177.572 176.000 -0.049 0.000 0.975 24 Q CA 1.175 56.932 55.803 -0.076 0.000 0.866 24 Q CB -0.028 28.672 28.738 -0.062 0.000 0.915 24 Q HN 0.378 nan 8.270 nan 0.000 0.440 25 L N -0.213 120.979 121.223 -0.052 0.000 2.728 25 L HA 0.236 4.571 4.340 -0.008 0.000 0.238 25 L C -0.185 176.679 176.870 -0.010 0.000 1.143 25 L CA -0.441 54.388 54.840 -0.019 0.000 0.937 25 L CB 0.126 42.175 42.059 -0.015 0.000 1.225 25 L HN 0.112 nan 8.230 nan 0.000 0.507 26 L N 1.716 122.907 121.223 -0.054 0.000 2.485 26 L HA 0.088 4.423 4.340 -0.008 0.000 0.275 26 L C -1.983 174.952 176.870 0.109 0.000 1.207 26 L CA -1.591 53.206 54.840 -0.072 0.000 0.855 26 L CB -0.051 41.807 42.059 -0.335 0.000 1.114 26 L HN -0.174 nan 8.230 nan 0.000 0.485 27 P HA 0.080 nan 4.420 nan 0.000 0.271 27 P C -1.492 176.051 177.300 0.406 0.000 1.216 27 P CA 0.197 63.446 63.100 0.249 0.000 0.771 27 P CB 0.340 32.169 31.700 0.215 0.000 0.864 28 Y N 2.528 122.917 120.300 0.148 0.000 2.358 28 Y HA 0.291 4.836 4.550 -0.008 0.000 0.324 28 Y C 0.059 175.999 175.900 0.067 0.000 1.123 28 Y CA -0.806 57.365 58.100 0.118 0.000 1.067 28 Y CB 1.467 40.000 38.460 0.121 0.000 1.230 28 Y HN 0.314 nan 8.280 nan 0.000 0.429 29 R N 5.363 125.634 120.500 -0.383 0.000 3.225 29 R HA -0.255 4.080 4.340 -0.008 0.000 0.245 29 R C -0.667 175.570 176.300 -0.106 0.000 0.928 29 R CA 1.373 57.274 56.100 -0.333 0.000 0.632 29 R CB -1.428 28.555 30.300 -0.528 0.000 1.038 29 R HN 0.997 nan 8.270 nan 0.000 0.461 30 D N -3.128 117.248 120.400 -0.040 0.000 3.077 30 D HA -0.190 4.445 4.640 -0.008 0.000 0.212 30 D C 0.335 176.654 176.300 0.032 0.000 1.125 30 D CA 2.065 56.065 54.000 0.000 0.000 0.970 30 D CB -0.575 40.217 40.800 -0.012 0.000 1.110 30 D HN 0.623 nan 8.370 nan 0.000 0.419 31 T N -1.525 113.068 114.554 0.064 0.000 2.598 31 T HA 0.514 4.859 4.350 -0.008 0.000 0.289 31 T C -0.707 174.072 174.700 0.131 0.000 1.056 31 T CA 0.452 62.605 62.100 0.089 0.000 1.088 31 T CB 1.803 70.723 68.868 0.088 0.000 1.519 31 T HN 0.085 nan 8.240 nan 0.000 0.488 32 T N -0.359 114.270 114.554 0.124 0.000 2.944 32 T HA 0.549 4.894 4.350 -0.008 0.000 0.284 32 T C 1.489 176.276 174.700 0.146 0.000 1.010 32 T CA -0.370 61.806 62.100 0.128 0.000 1.025 32 T CB 0.943 69.850 68.868 0.066 0.000 1.079 32 T HN 0.284 nan 8.240 nan 0.000 0.516 33 V N 1.198 121.173 119.914 0.101 0.000 2.252 33 V HA -0.133 3.982 4.120 -0.008 0.000 0.249 33 V C 2.521 178.590 176.094 -0.041 0.000 1.056 33 V CA 2.038 64.325 62.300 -0.021 0.000 1.022 33 V CB -1.010 30.773 31.823 -0.067 0.000 0.641 33 V HN 0.817 nan 8.190 nan 0.000 0.445 34 L N 1.138 122.346 121.223 -0.025 0.000 2.056 34 L HA 0.012 4.347 4.340 -0.008 0.000 0.207 34 L C 2.344 179.216 176.870 0.004 0.000 1.078 34 L CA 2.380 57.204 54.840 -0.026 0.000 0.749 34 L CB -1.340 40.701 42.059 -0.031 0.000 0.901 34 L HN 0.270 nan 8.230 nan 0.000 0.433 35 G N -0.893 107.925 108.800 0.030 0.000 2.446 35 G HA2 -0.303 3.652 3.960 -0.008 0.000 0.217 35 G HA3 -0.303 3.652 3.960 -0.008 0.000 0.217 35 G C 1.618 176.559 174.900 0.068 0.000 1.168 35 G CA 0.958 46.087 45.100 0.048 0.000 0.771 35 G HN 0.643 nan 8.290 nan 0.000 0.551 36 A N 0.248 123.131 122.820 0.103 0.000 1.883 36 A HA -0.052 4.264 4.320 -0.008 0.000 0.217 36 A C 2.544 180.177 177.584 0.082 0.000 1.186 36 A CA 2.572 54.692 52.037 0.139 0.000 0.624 36 A CB -1.085 18.088 19.000 0.288 0.000 0.822 36 A HN 0.314 nan 8.150 nan 0.000 0.444 37 T N 0.606 115.178 114.554 0.030 0.000 2.684 37 T HA -0.140 4.205 4.350 -0.008 0.000 0.267 37 T C 1.816 176.540 174.700 0.040 0.000 1.036 37 T CA 1.600 63.709 62.100 0.015 0.000 1.148 37 T CB -0.443 68.408 68.868 -0.029 0.000 0.863 37 T HN 0.373 nan 8.240 nan 0.000 0.436 38 L N 0.816 122.059 121.223 0.034 0.000 2.083 38 L HA -0.126 4.209 4.340 -0.008 0.000 0.209 38 L C 2.544 179.453 176.870 0.065 0.000 1.083 38 L CA 1.155 56.021 54.840 0.043 0.000 0.752 38 L CB -0.615 41.461 42.059 0.028 0.000 0.899 38 L HN 0.177 nan 8.230 nan 0.000 0.433 39 D N -0.277 120.162 120.400 0.065 0.000 2.123 39 D HA -0.159 4.476 4.640 -0.008 0.000 0.196 39 D C 2.320 178.666 176.300 0.077 0.000 0.992 39 D CA 1.138 55.180 54.000 0.069 0.000 0.833 39 D CB -0.173 40.669 40.800 0.070 0.000 0.954 39 D HN 0.093 nan 8.370 nan 0.000 0.455 40 V N 1.417 121.381 119.914 0.083 0.000 2.295 40 V HA -0.240 3.875 4.120 -0.008 0.000 0.246 40 V C 2.552 178.714 176.094 0.113 0.000 1.049 40 V CA 1.836 64.189 62.300 0.087 0.000 1.024 40 V CB -0.811 31.064 31.823 0.087 0.000 0.648 40 V HN 0.189 nan 8.190 nan 0.000 0.447 41 A N -0.164 122.745 122.820 0.150 0.000 1.940 41 A HA -0.257 4.058 4.320 -0.008 0.000 0.219 41 A C 2.312 180.055 177.584 0.265 0.000 1.176 41 A CA 1.902 54.099 52.037 0.267 0.000 0.631 41 A CB -0.540 18.592 19.000 0.219 0.000 0.814 41 A HN 0.539 nan 8.150 nan 0.000 0.446 42 R N -0.737 119.859 120.500 0.159 0.000 2.235 42 R HA -0.062 4.274 4.340 -0.008 0.000 0.213 42 R C 1.926 178.278 176.300 0.086 0.000 1.059 42 R CA 1.219 57.395 56.100 0.127 0.000 0.997 42 R CB -0.136 30.216 30.300 0.088 0.000 0.884 42 R HN 0.691 nan 8.270 nan 0.000 0.462 43 Q N -0.629 119.209 119.800 0.063 0.000 2.424 43 Q HA 0.125 4.460 4.340 -0.008 0.000 0.204 43 Q C 1.745 177.729 176.000 -0.028 0.000 0.933 43 Q CA 0.570 56.386 55.803 0.022 0.000 0.929 43 Q CB 0.513 29.265 28.738 0.024 0.000 1.037 43 Q HN 0.279 nan 8.270 nan 0.000 0.511 44 A N 0.546 123.324 122.820 -0.070 0.000 2.066 44 A HA 0.172 4.487 4.320 -0.008 0.000 0.218 44 A C 1.560 178.945 177.584 -0.332 0.000 1.157 44 A CA 1.058 52.943 52.037 -0.253 0.000 0.670 44 A CB -0.364 18.346 19.000 -0.484 0.000 0.804 44 A HN 0.434 nan 8.150 nan 0.000 0.453 45 G N -2.037 106.644 108.800 -0.199 0.000 2.142 45 G HA2 -0.198 3.757 3.960 -0.008 0.000 0.225 45 G HA3 -0.198 3.757 3.960 -0.008 0.000 0.225 45 G C -0.124 174.711 174.900 -0.109 0.000 1.015 45 G CA -0.103 44.921 45.100 -0.125 0.000 0.716 45 G HN 0.249 nan 8.290 nan 0.000 0.508 46 F N 0.995 120.976 119.950 0.052 0.000 2.506 46 F HA 0.284 4.806 4.527 -0.008 0.000 0.351 46 F C 1.620 177.456 175.800 0.059 0.000 1.136 46 F CA -0.013 58.023 58.000 0.061 0.000 1.298 46 F CB 0.576 39.609 39.000 0.055 0.000 1.145 46 F HN 0.062 nan 8.300 nan 0.000 0.593 47 D N 0.243 120.818 120.400 0.292 0.000 2.289 47 D HA -0.086 4.550 4.640 -0.008 0.000 0.207 47 D C 0.484 176.886 176.300 0.170 0.000 0.966 47 D CA 0.989 55.110 54.000 0.201 0.000 0.868 47 D CB 0.437 41.356 40.800 0.198 0.000 0.943 47 D HN 0.524 nan 8.370 nan 0.000 0.514 48 Q N 0.290 120.159 119.800 0.115 0.000 2.377 48 Q HA 0.431 4.767 4.340 -0.008 0.000 0.279 48 Q C -2.218 173.730 176.000 -0.087 0.000 1.049 48 Q CA -0.766 55.012 55.803 -0.041 0.000 0.825 48 Q CB 2.189 30.729 28.738 -0.329 0.000 1.401 48 Q HN -0.030 nan 8.270 nan 0.000 0.404 49 L N 4.493 125.658 121.223 -0.097 0.000 2.406 49 L HA 0.609 4.945 4.340 -0.008 0.000 0.272 49 L C -1.728 175.062 176.870 -0.134 0.000 0.980 49 L CA -0.245 54.507 54.840 -0.147 0.000 0.831 49 L CB 1.774 43.800 42.059 -0.055 0.000 1.253 49 L HN 0.698 nan 8.230 nan 0.000 0.406 50 I N 5.290 125.757 120.570 -0.172 0.000 2.441 50 I HA 0.456 4.621 4.170 -0.008 0.000 0.295 50 I C -1.065 174.982 176.117 -0.116 0.000 0.994 50 I CA -0.834 60.385 61.300 -0.135 0.000 1.144 50 I CB 1.960 39.867 38.000 -0.155 0.000 1.314 50 I HN 0.468 nan 8.210 nan 0.000 0.445 51 L N 6.469 127.641 121.223 -0.085 0.000 2.356 51 L HA 0.567 4.903 4.340 -0.008 0.000 0.277 51 L C -0.031 176.799 176.870 -0.067 0.000 0.996 51 L CA 0.046 54.842 54.840 -0.072 0.000 0.822 51 L CB 1.886 43.913 42.059 -0.053 0.000 1.256 51 L HN 0.697 nan 8.230 nan 0.000 0.413 52 T N 3.388 117.901 114.554 -0.069 0.000 2.829 52 T HA 0.762 5.107 4.350 -0.008 0.000 0.282 52 T C -0.251 174.416 174.700 -0.055 0.000 0.990 52 T CA -0.624 61.439 62.100 -0.062 0.000 1.028 52 T CB 0.931 69.758 68.868 -0.067 0.000 0.951 52 T HN 0.549 nan 8.240 nan 0.000 0.460 53 L N 1.714 122.908 121.223 -0.048 0.000 2.327 53 L HA 0.821 5.156 4.340 -0.008 0.000 0.258 53 L C 0.815 177.659 176.870 -0.042 0.000 1.024 53 L CA -1.113 53.700 54.840 -0.045 0.000 0.825 53 L CB 2.238 44.274 42.059 -0.038 0.000 1.386 53 L HN 0.952 nan 8.230 nan 0.000 0.417 54 G N -0.649 108.125 108.800 -0.042 0.000 3.356 54 G HA2 0.389 4.344 3.960 -0.008 0.000 0.178 54 G HA3 0.389 4.344 3.960 -0.008 0.000 0.178 54 G C 0.842 175.721 174.900 -0.035 0.000 1.175 54 G CA 0.267 45.344 45.100 -0.039 0.000 0.840 54 G HN 0.722 nan 8.290 nan 0.000 0.658 55 G N 0.442 109.221 108.800 -0.035 0.000 2.475 55 G HA2 0.076 4.032 3.960 -0.008 0.000 0.220 55 G HA3 0.076 4.032 3.960 -0.008 0.000 0.220 55 G C 1.686 176.568 174.900 -0.030 0.000 1.125 55 G CA 1.829 46.910 45.100 -0.031 0.000 0.755 55 G HN 1.038 nan 8.290 nan 0.000 0.565 56 A N 0.497 123.296 122.820 -0.036 0.000 2.235 56 A HA 0.602 4.917 4.320 -0.008 0.000 0.208 56 A C 2.512 180.079 177.584 -0.029 0.000 1.172 56 A CA 1.360 53.376 52.037 -0.034 0.000 0.786 56 A CB -0.359 18.614 19.000 -0.044 0.000 0.804 56 A HN 0.623 nan 8.150 nan 0.000 0.479 57 A N 0.830 123.633 122.820 -0.028 0.000 1.873 57 A HA -0.196 4.119 4.320 -0.008 0.000 0.218 57 A C 2.522 180.095 177.584 -0.019 0.000 1.193 57 A CA 2.454 54.476 52.037 -0.024 0.000 0.629 57 A CB -1.106 17.879 19.000 -0.024 0.000 0.826 57 A HN 0.843 nan 8.150 nan 0.000 0.447 58 S N 0.439 116.129 115.700 -0.016 0.000 2.382 58 S HA 0.003 4.468 4.470 -0.008 0.000 0.228 58 S C 2.134 176.728 174.600 -0.010 0.000 1.027 58 S CA 1.356 59.549 58.200 -0.012 0.000 0.991 58 S CB -0.778 62.416 63.200 -0.010 0.000 0.823 58 S HN 0.929 nan 8.310 nan 0.000 0.469 59 A N 1.626 124.439 122.820 -0.012 0.000 1.902 59 A HA 0.056 4.371 4.320 -0.008 0.000 0.217 59 A C 2.408 179.985 177.584 -0.010 0.000 1.181 59 A CA 1.550 53.581 52.037 -0.011 0.000 0.623 59 A CB -1.044 17.948 19.000 -0.013 0.000 0.818 59 A HN 0.395 nan 8.150 nan 0.000 0.443 60 V N -0.032 119.873 119.914 -0.015 0.000 2.295 60 V HA -0.255 3.860 4.120 -0.008 0.000 0.246 60 V C 2.610 178.699 176.094 -0.008 0.000 1.049 60 V CA 2.182 64.474 62.300 -0.013 0.000 1.024 60 V CB -0.817 30.994 31.823 -0.021 0.000 0.648 60 V HN 0.512 nan 8.190 nan 0.000 0.447 61 R N 0.060 120.555 120.500 -0.009 0.000 2.096 61 R HA -0.120 4.215 4.340 -0.008 0.000 0.235 61 R C 2.277 178.577 176.300 -0.002 0.000 1.127 61 R CA 1.497 57.594 56.100 -0.005 0.000 0.968 61 R CB -0.472 29.824 30.300 -0.007 0.000 0.861 61 R HN 0.543 nan 8.270 nan 0.000 0.440 62 A N 0.154 122.973 122.820 -0.002 0.000 2.119 62 A HA 0.113 4.428 4.320 -0.008 0.000 0.216 62 A C 1.956 179.542 177.584 0.004 0.000 1.152 62 A CA 1.224 53.262 52.037 0.001 0.000 0.708 62 A CB 0.018 19.018 19.000 -0.000 0.000 0.805 62 A HN 0.361 nan 8.150 nan 0.000 0.460 63 A N -1.814 121.008 122.820 0.004 0.000 2.197 63 A HA 0.600 4.915 4.320 -0.008 0.000 0.210 63 A C 0.754 178.344 177.584 0.011 0.000 1.180 63 A CA 0.331 52.373 52.037 0.008 0.000 0.846 63 A CB -0.016 18.988 19.000 0.007 0.000 0.884 63 A HN 0.480 nan 8.150 nan 0.000 0.487 64 M N 0.070 119.674 119.600 0.008 0.000 2.393 64 M HA 0.644 5.119 4.480 -0.008 0.000 0.299 64 M C -1.257 175.049 176.300 0.010 0.000 1.103 64 M CA -0.659 54.648 55.300 0.011 0.000 0.910 64 M CB 2.022 34.627 32.600 0.008 0.000 1.659 64 M HN 0.138 nan 8.290 nan 0.000 0.445 65 A N 5.100 127.928 122.820 0.014 0.000 2.309 65 A HA 0.540 4.855 4.320 -0.008 0.000 0.290 65 A C -0.371 177.221 177.584 0.014 0.000 1.206 65 A CA -0.399 51.646 52.037 0.013 0.000 0.850 65 A CB -0.248 18.762 19.000 0.016 0.000 1.118 65 A HN 0.980 nan 8.150 nan 0.000 0.523 66 L N 2.231 123.460 121.223 0.010 0.000 3.110 66 L HA 0.183 4.518 4.340 -0.008 0.000 0.266 66 L C -0.426 176.451 176.870 0.011 0.000 1.257 66 L CA -0.527 54.318 54.840 0.009 0.000 1.038 66 L CB -0.250 41.810 42.059 0.001 0.000 1.395 66 L HN 0.790 nan 8.230 nan 0.000 0.566 67 D N -0.185 120.224 120.400 0.016 0.000 2.423 67 D HA 0.315 4.950 4.640 -0.008 0.000 0.238 67 D C 1.421 177.736 176.300 0.025 0.000 1.142 67 D CA 0.549 54.561 54.000 0.020 0.000 0.884 67 D CB 0.713 41.526 40.800 0.021 0.000 1.199 67 D HN 0.182 nan 8.370 nan 0.000 0.438 68 G N 1.082 109.900 108.800 0.030 0.000 2.205 68 G HA2 -0.256 3.699 3.960 -0.008 0.000 0.261 68 G HA3 -0.256 3.699 3.960 -0.008 0.000 0.261 68 G C 0.278 175.196 174.900 0.031 0.000 0.980 68 G CA 0.579 45.702 45.100 0.038 0.000 0.632 68 G HN 0.831 nan 8.290 nan 0.000 0.533 69 T N 1.386 115.950 114.554 0.017 0.000 2.829 69 T HA 0.527 4.872 4.350 -0.008 0.000 0.280 69 T C -1.007 173.689 174.700 -0.007 0.000 0.999 69 T CA -0.623 61.477 62.100 -0.002 0.000 0.983 69 T CB 1.984 70.848 68.868 -0.007 0.000 0.968 69 T HN 0.126 nan 8.240 nan 0.000 0.446 70 D N 2.682 123.068 120.400 -0.024 0.000 2.339 70 D HA 0.304 4.939 4.640 -0.008 0.000 0.241 70 D C -0.213 176.066 176.300 -0.035 0.000 1.183 70 D CA -0.052 53.934 54.000 -0.023 0.000 0.859 70 D CB 1.364 42.143 40.800 -0.035 0.000 1.067 70 D HN 0.171 nan 8.370 nan 0.000 0.484 71 V N 3.025 122.924 119.914 -0.025 0.000 2.439 71 V HA 0.316 4.431 4.120 -0.008 0.000 0.282 71 V C 0.453 176.528 176.094 -0.031 0.000 1.039 71 V CA -0.670 61.612 62.300 -0.030 0.000 0.913 71 V CB 1.946 33.756 31.823 -0.021 0.000 0.983 71 V HN 0.204 nan 8.190 nan 0.000 0.460 72 V N 5.402 125.292 119.914 -0.040 0.000 2.588 72 V HA 0.494 4.610 4.120 -0.008 0.000 0.304 72 V C -0.376 175.694 176.094 -0.039 0.000 1.042 72 V CA -0.534 61.742 62.300 -0.040 0.000 0.877 72 V CB 2.263 34.055 31.823 -0.052 0.000 0.996 72 V HN 0.622 nan 8.190 nan 0.000 0.425 73 V N 5.728 125.622 119.914 -0.033 0.000 2.459 73 V HA 0.625 4.740 4.120 -0.008 0.000 0.295 73 V C -0.081 175.994 176.094 -0.032 0.000 1.029 73 V CA -0.541 61.740 62.300 -0.032 0.000 0.874 73 V CB 1.905 33.712 31.823 -0.026 0.000 0.985 73 V HN 0.744 nan 8.190 nan 0.000 0.438 74 V N 1.634 121.528 119.914 -0.034 0.000 2.994 74 V HA 0.706 4.821 4.120 -0.008 0.000 0.318 74 V C -0.189 175.888 176.094 -0.028 0.000 1.085 74 V CA -0.779 61.502 62.300 -0.031 0.000 0.998 74 V CB 1.835 33.637 31.823 -0.035 0.000 1.063 74 V HN 0.829 nan 8.190 nan 0.000 0.447 81 C N 0.396 119.709 119.300 0.022 0.000 4.484 81 C HA -0.152 4.303 4.460 -0.008 0.000 0.308 81 C C 2.488 177.470 174.990 -0.015 0.000 1.291 81 C CA 0.579 59.596 59.018 -0.002 0.000 2.078 81 C CB -2.294 25.442 27.740 -0.007 0.000 1.257 81 C HN 1.703 nan 8.230 nan 0.000 0.736 82 A N 0.507 123.322 122.820 -0.008 0.000 1.859 82 A HA 0.079 4.394 4.320 -0.008 0.000 0.217 82 A C 2.282 179.848 177.584 -0.030 0.000 1.198 82 A CA 2.761 54.790 52.037 -0.014 0.000 0.629 82 A CB -0.708 18.299 19.000 0.012 0.000 0.830 82 A HN 1.816 nan 8.150 nan 0.000 0.446 83 A N -1.078 121.727 122.820 -0.025 0.000 1.898 83 A HA -0.070 4.245 4.320 -0.008 0.000 0.216 83 A C 2.508 180.064 177.584 -0.046 0.000 1.181 83 A CA 2.235 54.253 52.037 -0.032 0.000 0.620 83 A CB -0.962 18.023 19.000 -0.025 0.000 0.819 83 A HN 0.652 nan 8.150 nan 0.000 0.442 84 S N -0.687 114.985 115.700 -0.047 0.000 2.356 84 S HA -0.146 4.319 4.470 -0.008 0.000 0.223 84 S C 1.964 176.518 174.600 -0.077 0.000 1.032 84 S CA 1.590 59.756 58.200 -0.057 0.000 1.005 84 S CB -0.445 62.724 63.200 -0.052 0.000 0.867 84 S HN 0.476 nan 8.310 nan 0.000 0.449 85 L N 2.079 123.252 121.223 -0.084 0.000 2.046 85 L HA 0.113 4.448 4.340 -0.008 0.000 0.208 85 L C 2.462 179.242 176.870 -0.149 0.000 1.077 85 L CA 2.042 56.808 54.840 -0.124 0.000 0.747 85 L CB -1.042 40.938 42.059 -0.132 0.000 0.896 85 L HN 0.324 nan 8.230 nan 0.000 0.432 86 R N -1.123 119.307 120.500 -0.117 0.000 2.096 86 R HA -0.169 4.167 4.340 -0.008 0.000 0.240 86 R C 2.002 178.238 176.300 -0.106 0.000 1.139 86 R CA 2.251 58.286 56.100 -0.108 0.000 0.952 86 R CB -0.368 29.890 30.300 -0.069 0.000 0.854 86 R HN 0.363 nan 8.270 nan 0.000 0.436 87 V N 0.353 120.214 119.914 -0.088 0.000 2.871 87 V HA -0.036 4.079 4.120 -0.008 0.000 0.256 87 V C 2.206 178.244 176.094 -0.094 0.000 1.082 87 V CA 1.330 63.584 62.300 -0.077 0.000 1.105 87 V CB -0.016 31.772 31.823 -0.057 0.000 0.713 87 V HN 0.521 nan 8.190 nan 0.000 0.473 88 A N 0.306 123.055 122.820 -0.118 0.000 1.898 88 A HA -0.136 4.180 4.320 -0.008 0.000 0.216 88 A C 2.167 179.641 177.584 -0.183 0.000 1.181 88 A CA 1.560 53.513 52.037 -0.141 0.000 0.620 88 A CB -0.496 18.412 19.000 -0.152 0.000 0.819 88 A HN 0.485 nan 8.150 nan 0.000 0.442 89 L N -0.609 120.472 121.223 -0.237 0.000 2.079 89 L HA -0.246 4.090 4.340 -0.008 0.000 0.210 89 L C 2.999 179.759 176.870 -0.183 0.000 1.081 89 L CA 1.030 55.677 54.840 -0.323 0.000 0.752 89 L CB -0.561 41.261 42.059 -0.396 0.000 0.896 89 L HN 0.447 nan 8.230 nan 0.000 0.433 90 A N -0.479 122.272 122.820 -0.115 0.000 2.070 90 A HA -0.155 4.160 4.320 -0.008 0.000 0.220 90 A C 2.246 179.811 177.584 -0.033 0.000 1.159 90 A CA 1.289 53.292 52.037 -0.056 0.000 0.656 90 A CB -0.290 18.683 19.000 -0.044 0.000 0.800 90 A HN 0.267 nan 8.150 nan 0.000 0.453 91 R N -0.294 120.172 120.500 -0.057 0.000 2.280 91 R HA 0.085 4.420 4.340 -0.008 0.000 0.195 91 R C 0.678 176.961 176.300 -0.029 0.000 0.935 91 R CA 0.615 56.697 56.100 -0.029 0.000 1.033 91 R CB -1.015 29.253 30.300 -0.052 0.000 0.964 91 R HN 0.498 nan 8.270 nan 0.000 0.489 92 V N 1.449 121.326 119.914 -0.062 0.000 2.540 92 V HA 0.029 4.144 4.120 -0.008 0.000 0.297 92 V C 0.297 176.457 176.094 0.109 0.000 1.024 92 V CA -0.727 61.546 62.300 -0.045 0.000 1.105 92 V CB -0.007 31.781 31.823 -0.059 0.000 0.938 92 V HN 0.141 nan 8.190 nan 0.000 0.482 93 H N 6.196 125.302 119.070 0.059 0.000 3.001 93 H HA 0.164 4.715 4.556 -0.008 0.000 0.334 93 H C -1.560 173.819 175.328 0.086 0.000 1.034 93 H CA -1.339 54.748 56.048 0.065 0.000 1.420 93 H CB 0.563 30.363 29.762 0.065 0.000 1.405 93 H HN 0.506 nan 8.280 nan 0.000 0.593 94 P HA -0.106 nan 4.420 nan 0.000 0.218 94 P C 1.063 178.433 177.300 0.117 0.000 1.148 94 P CA 1.472 64.647 63.100 0.126 0.000 0.822 94 P CB 0.312 32.058 31.700 0.075 0.000 0.784 95 R N -0.831 119.746 120.500 0.129 0.000 2.299 95 R HA 0.251 4.587 4.340 -0.008 0.000 0.197 95 R C 0.793 177.177 176.300 0.140 0.000 0.971 95 R CA -0.073 56.094 56.100 0.111 0.000 1.030 95 R CB -0.190 30.165 30.300 0.093 0.000 0.932 95 R HN 0.117 nan 8.270 nan 0.000 0.477 96 A N 1.258 124.187 122.820 0.182 0.000 2.450 96 A HA 0.104 4.419 4.320 -0.008 0.000 0.255 96 A C 1.147 178.822 177.584 0.151 0.000 1.096 96 A CA -0.097 52.056 52.037 0.194 0.000 0.778 96 A CB 0.391 19.518 19.000 0.213 0.000 1.031 96 A HN 0.311 nan 8.150 nan 0.000 0.494 97 T N -0.157 114.500 114.554 0.171 0.000 3.107 97 T HA 0.504 4.849 4.350 -0.008 0.000 0.249 97 T C 0.736 175.476 174.700 0.067 0.000 1.096 97 T CA 0.488 62.660 62.100 0.120 0.000 1.012 97 T CB -0.191 68.794 68.868 0.196 0.000 0.977 97 T HN 1.856 nan 8.240 nan 0.000 0.527 98 G N 1.214 110.067 108.800 0.089 0.000 2.320 98 G HA2 0.473 4.429 3.960 -0.008 0.000 0.296 98 G HA3 0.473 4.429 3.960 -0.008 0.000 0.296 98 G C -1.911 172.986 174.900 -0.004 0.000 1.306 98 G CA -0.687 44.280 45.100 -0.222 0.000 0.836 98 G HN 0.718 nan 8.290 nan 0.000 0.517 99 I N -2.179 118.296 120.570 -0.158 0.000 2.785 99 I HA 0.861 5.026 4.170 -0.008 0.000 0.302 99 I C -0.786 175.390 176.117 0.098 0.000 1.069 99 I CA -1.435 59.875 61.300 0.016 0.000 1.045 99 I CB 2.339 40.324 38.000 -0.025 0.000 1.236 99 I HN 0.319 nan 8.210 nan 0.000 0.429 100 V N 5.408 125.458 119.914 0.226 0.000 2.370 100 V HA 0.377 4.493 4.120 -0.008 0.000 0.279 100 V C -0.272 175.922 176.094 0.166 0.000 1.029 100 V CA -0.528 61.962 62.300 0.316 0.000 0.870 100 V CB 1.401 33.549 31.823 0.541 0.000 0.984 100 V HN 0.563 nan 8.190 nan 0.000 0.451 101 L N 7.049 128.424 121.223 0.253 0.000 2.282 101 L HA 0.693 5.028 4.340 -0.008 0.000 0.288 101 L C -0.323 176.667 176.870 0.200 0.000 1.033 101 L CA 0.304 55.282 54.840 0.231 0.000 0.807 101 L CB 1.164 43.484 42.059 0.435 0.000 1.209 101 L HN 0.643 nan 8.230 nan 0.000 0.423 102 M N 5.208 124.856 119.600 0.080 0.000 2.591 102 M HA 0.515 4.990 4.480 -0.008 0.000 0.306 102 M C -1.191 175.035 176.300 -0.124 0.000 1.190 102 M CA -0.497 54.805 55.300 0.003 0.000 0.889 102 M CB 2.248 34.861 32.600 0.021 0.000 1.728 102 M HN 0.346 nan 8.290 nan 0.000 0.458 103 L N 0.761 121.830 121.223 -0.257 0.000 2.309 103 L HA 0.470 4.805 4.340 -0.008 0.000 0.282 103 L C 1.322 178.091 176.870 -0.167 0.000 1.036 103 L CA -0.447 54.235 54.840 -0.263 0.000 0.806 103 L CB 1.444 43.259 42.059 -0.408 0.000 1.220 103 L HN 1.031 nan 8.230 nan 0.000 0.429 104 G N 0.835 109.554 108.800 -0.135 0.000 2.470 104 G HA2 -0.222 3.733 3.960 -0.008 0.000 0.220 104 G HA3 -0.222 3.733 3.960 -0.008 0.000 0.220 104 G C 0.688 175.519 174.900 -0.116 0.000 1.121 104 G CA 0.606 45.643 45.100 -0.105 0.000 0.766 104 G HN 0.844 nan 8.290 nan 0.000 0.553 105 D N -0.592 119.725 120.400 -0.139 0.000 2.491 105 D HA 0.071 4.706 4.640 -0.008 0.000 0.228 105 D C 0.660 176.863 176.300 -0.162 0.000 1.183 105 D CA -0.210 53.703 54.000 -0.146 0.000 0.827 105 D CB -0.119 40.597 40.800 -0.139 0.000 0.989 105 D HN 0.288 nan 8.370 nan 0.000 0.494 106 Q N 0.987 120.694 119.800 -0.156 0.000 2.851 106 Q HA 0.199 4.535 4.340 -0.008 0.000 0.331 106 Q C -1.970 173.958 176.000 -0.120 0.000 0.979 106 Q CA -1.492 54.225 55.803 -0.143 0.000 0.955 106 Q CB 1.778 30.435 28.738 -0.134 0.000 1.298 106 Q HN 0.149 nan 8.270 nan 0.000 0.432 107 P HA -0.120 nan 4.420 nan 0.000 0.237 107 P C 0.535 177.811 177.300 -0.040 0.000 1.178 107 P CA 0.794 63.809 63.100 -0.143 0.000 0.766 107 P CB 0.465 31.949 31.700 -0.360 0.000 0.876 108 Q N -0.426 119.346 119.800 -0.047 0.000 2.444 108 Q HA 0.087 4.422 4.340 -0.008 0.000 0.206 108 Q C 0.397 176.430 176.000 0.055 0.000 0.948 108 Q CA -0.067 55.756 55.803 0.034 0.000 0.946 108 Q CB 0.126 28.875 28.738 0.017 0.000 1.027 108 Q HN 0.096 nan 8.270 nan 0.000 0.513 109 V N 2.003 121.947 119.914 0.050 0.000 2.599 109 V HA 0.018 4.134 4.120 -0.008 0.000 0.300 109 V C 0.387 176.536 176.094 0.092 0.000 1.034 109 V CA -0.157 62.198 62.300 0.091 0.000 1.115 109 V CB 0.513 32.392 31.823 0.095 0.000 0.934 109 V HN 0.218 nan 8.190 nan 0.000 0.485 110 A N 7.433 130.313 122.820 0.100 0.000 2.363 110 A HA 0.530 4.845 4.320 -0.008 0.000 0.270 110 A C -1.188 176.434 177.584 0.063 0.000 1.121 110 A CA -1.290 50.793 52.037 0.077 0.000 0.800 110 A CB 0.304 19.347 19.000 0.071 0.000 1.052 110 A HN 0.711 nan 8.150 nan 0.000 0.493 111 P HA -0.196 nan 4.420 nan 0.000 0.217 111 P C 1.600 178.902 177.300 0.003 0.000 1.148 111 P CA 2.166 65.282 63.100 0.026 0.000 0.828 111 P CB 0.161 31.874 31.700 0.021 0.000 0.783 112 A N -0.953 121.872 122.820 0.009 0.000 1.933 112 A HA -0.193 4.122 4.320 -0.008 0.000 0.218 112 A C 2.227 179.807 177.584 -0.007 0.000 1.175 112 A CA 2.374 54.408 52.037 -0.004 0.000 0.628 112 A CB -1.860 17.141 19.000 0.002 0.000 0.814 112 A HN 0.166 nan 8.150 nan 0.000 0.444 113 T N 0.521 115.085 114.554 0.017 0.000 2.746 113 T HA -0.076 4.269 4.350 -0.008 0.000 0.267 113 T C 1.797 176.509 174.700 0.021 0.000 1.039 113 T CA 1.461 63.574 62.100 0.021 0.000 1.142 113 T CB -0.381 68.524 68.868 0.062 0.000 0.866 113 T HN 0.390 nan 8.240 nan 0.000 0.444 114 L N 0.360 121.601 121.223 0.029 0.000 2.083 114 L HA -0.071 4.264 4.340 -0.008 0.000 0.209 114 L C 2.898 179.720 176.870 -0.080 0.000 1.083 114 L CA 1.334 56.181 54.840 0.013 0.000 0.752 114 L CB -0.516 41.553 42.059 0.016 0.000 0.899 114 L HN 0.163 nan 8.230 nan 0.000 0.433 115 R N -0.099 120.346 120.500 -0.092 0.000 2.081 115 R HA -0.128 4.207 4.340 -0.008 0.000 0.235 115 R C 2.461 178.707 176.300 -0.090 0.000 1.131 115 R CA 1.212 57.245 56.100 -0.113 0.000 0.960 115 R CB -0.251 29.998 30.300 -0.086 0.000 0.856 115 R HN 0.358 nan 8.270 nan 0.000 0.436 116 R N 0.360 120.821 120.500 -0.064 0.000 2.075 116 R HA -0.070 4.265 4.340 -0.008 0.000 0.232 116 R C 2.336 178.588 176.300 -0.081 0.000 1.126 116 R CA 1.226 57.286 56.100 -0.068 0.000 0.963 116 R CB -0.343 29.923 30.300 -0.055 0.000 0.858 116 R HN 0.221 nan 8.270 nan 0.000 0.435 117 I N 0.728 121.267 120.570 -0.051 0.000 2.394 117 I HA -0.210 3.955 4.170 -0.008 0.000 0.251 117 I C 1.883 177.945 176.117 -0.092 0.000 1.136 117 I CA 1.130 62.403 61.300 -0.046 0.000 1.425 117 I CB 0.129 38.163 38.000 0.057 0.000 1.079 117 I HN 0.152 nan 8.210 nan 0.000 0.425 118 I N 0.598 121.126 120.570 -0.069 0.000 2.361 118 I HA -0.301 3.864 4.170 -0.008 0.000 0.251 118 I C 2.009 178.026 176.117 -0.167 0.000 1.133 118 I CA 1.519 62.764 61.300 -0.091 0.000 1.413 118 I CB -0.355 37.567 38.000 -0.129 0.000 1.073 118 I HN 0.304 nan 8.210 nan 0.000 0.424 119 D N 0.260 120.568 120.400 -0.152 0.000 2.091 119 D HA -0.131 4.504 4.640 -0.008 0.000 0.199 119 D C 2.043 178.226 176.300 -0.194 0.000 0.980 119 D CA 1.711 55.622 54.000 -0.148 0.000 0.831 119 D CB 0.207 40.941 40.800 -0.110 0.000 0.987 119 D HN 0.211 nan 8.370 nan 0.000 0.460 120 V N -2.329 117.459 119.914 -0.210 0.000 3.307 120 V HA 0.382 4.497 4.120 -0.008 0.000 0.253 120 V C 2.228 178.101 176.094 -0.367 0.000 1.149 120 V CA 0.901 63.063 62.300 -0.231 0.000 1.112 120 V CB -0.516 31.208 31.823 -0.165 0.000 0.777 120 V HN 0.159 nan 8.190 nan 0.000 0.464 121 G N 1.610 110.103 108.800 -0.513 0.000 2.513 121 G HA2 -0.190 3.766 3.960 -0.008 0.000 0.219 121 G HA3 -0.190 3.766 3.960 -0.008 0.000 0.219 121 G C -0.041 173.929 174.900 -1.551 0.000 1.160 121 G CA 1.542 46.047 45.100 -0.993 0.000 0.767 121 G HN 0.588 nan 8.290 nan 0.000 0.571 122 P HA 0.006 nan 4.420 nan 0.000 0.221 122 P C 1.480 178.595 177.300 -0.309 0.000 1.145 122 P CA 1.537 64.112 63.100 -0.875 0.000 0.795 122 P CB -0.048 31.371 31.700 -0.467 0.000 0.775 123 A N -0.955 121.688 122.820 -0.294 0.000 2.327 123 A HA 0.228 4.543 4.320 -0.008 0.000 0.228 123 A C 0.819 178.354 177.584 -0.082 0.000 1.275 123 A CA 0.559 52.516 52.037 -0.134 0.000 0.875 123 A CB -0.993 17.934 19.000 -0.121 0.000 0.925 123 A HN 0.281 nan 8.150 nan 0.000 0.493 124 T N -5.135 109.378 114.554 -0.068 0.000 2.901 124 T HA 0.485 4.830 4.350 -0.008 0.000 0.293 124 T C 0.433 175.300 174.700 0.278 0.000 1.084 124 T CA -0.087 62.042 62.100 0.049 0.000 1.008 124 T CB 1.763 70.625 68.868 -0.009 0.000 1.170 124 T HN 0.163 nan 8.240 nan 0.000 0.509 125 E N 0.432 120.751 120.200 0.200 0.000 2.086 125 E HA 0.239 4.584 4.350 -0.008 0.000 0.190 125 E C 0.043 176.736 176.600 0.155 0.000 0.975 125 E CA 0.568 57.081 56.400 0.188 0.000 0.813 125 E CB 0.191 29.959 29.700 0.114 0.000 0.768 125 E HN 0.666 nan 8.360 nan 0.000 0.457 126 I N 1.100 121.731 120.570 0.101 0.000 2.607 126 I HA 0.304 4.469 4.170 -0.008 0.000 0.290 126 I C -0.863 175.240 176.117 -0.022 0.000 1.129 126 I CA -0.685 60.574 61.300 -0.068 0.000 1.042 126 I CB 2.129 40.004 38.000 -0.208 0.000 1.242 126 I HN 0.064 nan 8.210 nan 0.000 0.421 127 M N 7.377 126.966 119.600 -0.018 0.000 2.393 127 M HA 0.713 5.188 4.480 -0.008 0.000 0.299 127 M C -1.517 174.700 176.300 -0.139 0.000 1.103 127 M CA -0.613 54.653 55.300 -0.057 0.000 0.910 127 M CB 2.263 34.869 32.600 0.011 0.000 1.659 127 M HN 0.456 nan 8.290 nan 0.000 0.445 128 V N 0.854 120.672 119.914 -0.160 0.000 3.113 128 V HA 0.722 4.837 4.120 -0.008 0.000 0.316 128 V C -0.861 175.238 176.094 0.008 0.000 1.125 128 V CA -0.814 61.448 62.300 -0.063 0.000 1.026 128 V CB 1.640 33.262 31.823 -0.334 0.000 1.080 128 V HN 0.997 nan 8.190 nan 0.000 0.444 129 C N 2.366 121.731 119.300 0.109 0.000 2.369 129 C HA 0.767 5.223 4.460 -0.008 0.000 0.358 129 C C 0.296 175.235 174.990 -0.086 0.000 1.274 129 C CA -0.166 58.809 59.018 -0.072 0.000 1.935 129 C CB 0.388 28.027 27.740 -0.168 0.000 2.431 129 C HN 0.971 nan 8.230 nan 0.000 0.545 130 R N 2.569 122.958 120.500 -0.186 0.000 2.215 130 R HA 0.491 4.826 4.340 -0.008 0.000 0.336 130 R C -1.290 174.904 176.300 -0.177 0.000 0.996 130 R CA 0.035 56.084 56.100 -0.084 0.000 0.847 130 R CB -0.170 30.096 30.300 -0.056 0.000 1.127 130 R HN 0.689 nan 8.270 nan 0.000 0.465 131 Y N 1.791 122.137 120.300 0.077 0.000 2.565 131 Y HA 0.419 4.964 4.550 -0.008 0.000 0.325 131 Y C 1.583 177.521 175.900 0.063 0.000 1.221 131 Y CA -0.205 57.937 58.100 0.070 0.000 1.316 131 Y CB 1.066 39.577 38.460 0.085 0.000 1.404 131 Y HN 0.681 nan 8.280 nan 0.000 0.527 132 A N 0.174 123.137 122.820 0.239 0.000 1.972 132 A HA -0.167 4.148 4.320 -0.008 0.000 0.219 132 A C 1.233 178.897 177.584 0.133 0.000 1.169 132 A CA 2.013 54.136 52.037 0.142 0.000 0.635 132 A CB -0.687 18.380 19.000 0.113 0.000 0.810 132 A HN 0.798 nan 8.150 nan 0.000 0.446 133 D N -2.554 117.942 120.400 0.160 0.000 2.440 133 D HA 0.419 5.054 4.640 -0.008 0.000 0.216 133 D C 0.693 177.092 176.300 0.164 0.000 1.150 133 D CA 0.754 54.831 54.000 0.127 0.000 0.832 133 D CB -0.112 40.739 40.800 0.086 0.000 0.992 133 D HN 0.682 nan 8.370 nan 0.000 0.502 134 G N -0.810 108.123 108.800 0.222 0.000 2.302 134 G HA2 0.110 4.065 3.960 -0.008 0.000 0.276 134 G HA3 0.110 4.065 3.960 -0.008 0.000 0.276 134 G C -1.658 173.455 174.900 0.356 0.000 1.316 134 G CA -0.439 44.820 45.100 0.266 0.000 0.988 134 G HN 0.115 nan 8.290 nan 0.000 0.479 135 V N 1.026 121.182 119.914 0.404 0.000 2.509 135 V HA 0.782 4.897 4.120 -0.008 0.000 0.284 135 V C 1.066 177.523 176.094 0.605 0.000 1.047 135 V CA 0.989 63.522 62.300 0.388 0.000 0.952 135 V CB 0.854 32.760 31.823 0.138 0.000 0.988 135 V HN 1.830 nan 8.190 nan 0.000 0.469 136 G N 2.310 111.498 108.800 0.647 0.000 2.687 136 G HA2 0.558 4.514 3.960 -0.008 0.000 0.291 136 G HA3 0.558 4.514 3.960 -0.008 0.000 0.291 136 G C -1.455 173.701 174.900 0.426 0.000 1.420 136 G CA -0.853 44.621 45.100 0.624 0.000 0.796 136 G HN 0.664 nan 8.290 nan 0.000 0.485 137 H N 0.820 119.850 119.070 -0.066 0.000 2.757 137 H HA 0.338 4.890 4.556 -0.008 0.000 0.370 137 H C -1.681 173.693 175.328 0.077 0.000 1.172 137 H CA -0.319 55.511 56.048 -0.364 0.000 1.426 137 H CB 0.615 30.120 29.762 -0.429 0.000 1.438 137 H HN 0.270 nan 8.280 nan 0.000 0.612 138 P HA 0.078 nan 4.420 nan 0.000 0.274 138 P C -0.977 176.395 177.300 0.120 0.000 1.231 138 P CA -0.020 63.145 63.100 0.108 0.000 0.790 138 P CB 0.729 32.543 31.700 0.190 0.000 0.951 139 F N 0.531 120.518 119.950 0.062 0.000 2.470 139 F HA 0.405 4.928 4.527 -0.007 0.000 0.329 139 F C 0.437 176.196 175.800 -0.067 0.000 1.072 139 F CA -1.410 56.509 58.000 -0.135 0.000 0.989 139 F CB 0.894 39.702 39.000 -0.319 0.000 1.193 139 F HN 0.383 nan 8.300 nan 0.000 0.481 140 W N 4.135 125.320 121.300 -0.192 0.000 2.573 140 W HA 0.622 5.277 4.660 -0.008 0.000 0.326 140 W C -2.445 173.790 176.519 -0.474 0.000 1.049 140 W CA -1.220 56.024 57.345 -0.168 0.000 1.220 140 W CB 1.444 30.863 29.460 -0.069 0.000 1.373 140 W HN 0.346 nan 8.180 nan 0.000 0.507 141 F N 3.970 123.401 119.950 -0.864 0.000 2.536 141 F HA 0.198 4.720 4.527 -0.008 0.000 0.322 141 F C 0.762 175.912 175.800 -1.084 0.000 1.144 141 F CA -0.704 56.855 58.000 -0.735 0.000 0.924 141 F CB 1.889 40.736 39.000 -0.256 0.000 1.181 141 F HN 0.232 nan 8.300 nan 0.000 0.438 142 S N 2.424 117.771 115.700 -0.588 0.000 2.579 142 S HA 0.136 4.601 4.470 -0.008 0.000 0.275 142 S C 1.666 175.993 174.600 -0.455 0.000 1.345 142 S CA -0.399 57.583 58.200 -0.363 0.000 1.031 142 S CB 0.792 64.005 63.200 0.021 0.000 0.892 142 S HN 0.840 nan 8.310 nan 0.000 0.529 143 R N 1.138 121.180 120.500 -0.764 0.000 2.185 143 R HA -0.129 4.206 4.340 -0.008 0.000 0.247 143 R C 2.013 177.894 176.300 -0.698 0.000 1.159 143 R CA 2.223 57.468 56.100 -1.425 0.000 0.988 143 R CB -1.042 28.717 30.300 -0.902 0.000 0.871 143 R HN 0.899 nan 8.270 nan 0.000 0.458 144 T N -2.251 112.115 114.554 -0.315 0.000 3.007 144 T HA -0.068 4.277 4.350 -0.008 0.000 0.270 144 T C 1.502 176.165 174.700 -0.062 0.000 1.107 144 T CA 0.993 63.014 62.100 -0.131 0.000 1.118 144 T CB -0.019 68.825 68.868 -0.040 0.000 0.889 144 T HN 0.215 nan 8.240 nan 0.000 0.506 145 V N -3.252 116.623 119.914 -0.065 0.000 3.319 145 V HA 0.425 4.540 4.120 -0.008 0.000 0.317 145 V C 1.616 177.779 176.094 0.115 0.000 1.411 145 V CA -0.545 61.756 62.300 0.002 0.000 1.112 145 V CB -1.290 30.473 31.823 -0.100 0.000 1.031 145 V HN 0.114 nan 8.190 nan 0.000 0.448 146 F N 3.231 123.121 119.950 -0.100 0.000 2.126 146 F HA 0.084 4.606 4.527 -0.008 0.000 0.299 146 F C 2.534 178.281 175.800 -0.089 0.000 1.096 146 F CA 1.449 59.381 58.000 -0.113 0.000 1.255 146 F CB -1.438 37.512 39.000 -0.084 0.000 0.997 146 F HN 0.362 nan 8.300 nan 0.000 0.479 147 G N -0.401 108.488 108.800 0.149 0.000 2.446 147 G HA2 -0.248 3.708 3.960 -0.008 0.000 0.217 147 G HA3 -0.248 3.708 3.960 -0.008 0.000 0.217 147 G C 1.635 176.560 174.900 0.041 0.000 1.168 147 G CA 0.827 45.971 45.100 0.073 0.000 0.771 147 G HN 0.373 nan 8.290 nan 0.000 0.551 148 E N 0.020 120.245 120.200 0.041 0.000 2.072 148 E HA -0.020 4.325 4.350 -0.008 0.000 0.191 148 E C 2.604 179.190 176.600 -0.023 0.000 0.985 148 E CA 0.423 56.840 56.400 0.029 0.000 0.801 148 E CB -0.194 29.539 29.700 0.055 0.000 0.750 148 E HN 0.387 nan 8.360 nan 0.000 0.452 149 L N 0.574 121.746 121.223 -0.086 0.000 2.079 149 L HA -0.185 4.150 4.340 -0.008 0.000 0.210 149 L C 2.486 179.283 176.870 -0.121 0.000 1.081 149 L CA 1.009 55.742 54.840 -0.179 0.000 0.752 149 L CB -0.386 41.481 42.059 -0.319 0.000 0.896 149 L HN 0.142 nan 8.230 nan 0.000 0.433 150 A N -0.428 122.345 122.820 -0.078 0.000 2.119 150 A HA -0.085 4.230 4.320 -0.008 0.000 0.217 150 A C 2.173 179.744 177.584 -0.021 0.000 1.153 150 A CA 0.894 52.896 52.037 -0.058 0.000 0.692 150 A CB -0.275 18.701 19.000 -0.039 0.000 0.799 150 A HN 0.344 nan 8.150 nan 0.000 0.458 151 R N -0.798 119.703 120.500 0.002 0.000 2.393 151 R HA 0.323 4.658 4.340 -0.008 0.000 0.244 151 R C -0.447 175.910 176.300 0.095 0.000 0.920 151 R CA -0.329 55.794 56.100 0.038 0.000 1.076 151 R CB 0.015 30.342 30.300 0.045 0.000 1.119 151 R HN 0.378 nan 8.270 nan 0.000 0.524 152 L N 1.914 123.169 121.223 0.053 0.000 2.485 152 L HA 0.021 4.356 4.340 -0.008 0.000 0.275 152 L C 0.246 177.191 176.870 0.126 0.000 1.207 152 L CA 0.538 55.414 54.840 0.060 0.000 0.855 152 L CB 0.170 42.222 42.059 -0.011 0.000 1.114 152 L HN 0.337 nan 8.230 nan 0.000 0.485 153 H N 0.841 119.915 119.070 0.006 0.000 2.990 153 H HA 0.764 5.315 4.556 -0.008 0.000 0.336 153 H C -0.066 175.273 175.328 0.018 0.000 1.306 153 H CA -0.323 55.730 56.048 0.008 0.000 1.118 153 H CB 1.274 31.039 29.762 0.005 0.000 1.856 153 H HN 0.768 nan 8.280 nan 0.000 0.538 154 G N 0.416 109.232 108.800 0.027 0.000 2.693 154 G HA2 -0.178 3.777 3.960 -0.008 0.000 0.226 154 G HA3 -0.178 3.777 3.960 -0.008 0.000 0.226 154 G C -1.175 173.708 174.900 -0.028 0.000 1.354 154 G CA -0.094 44.992 45.100 -0.024 0.000 0.873 154 G HN 0.871 nan 8.290 nan 0.000 0.562 155 D N 1.376 121.761 120.400 -0.024 0.000 2.302 155 D HA 0.485 5.120 4.640 -0.008 0.000 0.248 155 D C 0.914 177.217 176.300 0.005 0.000 1.094 155 D CA 0.081 54.075 54.000 -0.010 0.000 0.897 155 D CB 0.906 41.700 40.800 -0.011 0.000 1.200 155 D HN 0.560 nan 8.370 nan 0.000 0.429 156 K N 1.072 121.491 120.400 0.032 0.000 3.035 156 K HA -0.157 4.158 4.320 -0.008 0.000 0.262 156 K C 1.215 177.904 176.600 0.148 0.000 1.024 156 K CA 0.688 57.037 56.287 0.103 0.000 0.748 156 K CB -1.891 30.661 32.500 0.087 0.000 1.247 156 K HN 0.749 nan 8.250 nan 0.000 0.482 157 G N 0.478 109.323 108.800 0.075 0.000 2.446 157 G HA2 -0.253 3.702 3.960 -0.008 0.000 0.217 157 G HA3 -0.253 3.702 3.960 -0.008 0.000 0.217 157 G C 1.525 176.484 174.900 0.099 0.000 1.168 157 G CA 0.970 46.094 45.100 0.039 0.000 0.771 157 G HN 0.225 nan 8.290 nan 0.000 0.551 158 V N -0.044 119.963 119.914 0.156 0.000 2.343 158 V HA -0.141 3.974 4.120 -0.008 0.000 0.247 158 V C 2.298 178.565 176.094 0.289 0.000 1.051 158 V CA 1.722 64.145 62.300 0.206 0.000 1.036 158 V CB -0.620 31.384 31.823 0.302 0.000 0.654 158 V HN 0.635 nan 8.190 nan 0.000 0.451 159 W N 1.332 122.745 121.300 0.188 0.000 2.335 159 W HA -0.273 4.383 4.660 -0.008 0.000 0.311 159 W C 2.549 179.194 176.519 0.210 0.000 1.213 159 W CA 2.407 59.886 57.345 0.223 0.000 1.274 159 W CB -0.212 29.349 29.460 0.169 0.000 1.148 159 W HN 0.228 nan 8.180 nan 0.000 0.498 160 K N 0.271 120.839 120.400 0.279 0.000 2.044 160 K HA -0.277 4.038 4.320 -0.008 0.000 0.210 160 K C 2.240 178.882 176.600 0.070 0.000 1.049 160 K CA 2.056 58.427 56.287 0.139 0.000 0.927 160 K CB -0.739 31.824 32.500 0.106 0.000 0.713 160 K HN 0.106 nan 8.250 nan 0.000 0.443 161 L N 0.715 121.978 121.223 0.067 0.000 1.989 161 L HA -0.155 4.180 4.340 -0.008 0.000 0.211 161 L C 2.064 178.923 176.870 -0.018 0.000 1.071 161 L CA 1.843 56.715 54.840 0.053 0.000 0.749 161 L CB -0.558 41.531 42.059 0.050 0.000 0.890 161 L HN 0.220 nan 8.230 nan 0.000 0.431 162 V N -3.787 116.039 119.914 -0.148 0.000 3.141 162 V HA -0.139 3.976 4.120 -0.008 0.000 0.265 162 V C 1.664 177.407 176.094 -0.584 0.000 1.126 162 V CA 1.555 63.595 62.300 -0.433 0.000 1.141 162 V CB -1.369 29.936 31.823 -0.863 0.000 0.743 162 V HN 0.603 nan 8.190 nan 0.000 0.492 163 H N -0.010 118.842 119.070 -0.363 0.000 2.586 163 H HA 0.415 4.966 4.556 -0.008 0.000 0.273 163 H C 1.385 176.627 175.328 -0.144 0.000 0.997 163 H CA 0.564 56.431 56.048 -0.301 0.000 1.177 163 H CB 0.422 29.956 29.762 -0.380 0.000 1.471 163 H HN 0.493 nan 8.280 nan 0.000 0.538 164 S N 0.179 115.875 115.700 -0.007 0.000 2.548 164 S HA 0.179 4.645 4.470 -0.008 0.000 0.277 164 S C 1.683 176.286 174.600 0.006 0.000 1.315 164 S CA -0.188 58.027 58.200 0.025 0.000 1.050 164 S CB 0.865 64.109 63.200 0.072 0.000 0.918 164 S HN 0.517 nan 8.310 nan 0.000 0.497 165 G N 4.143 112.937 108.800 -0.009 0.000 2.848 165 G HA2 -0.022 3.933 3.960 -0.008 0.000 0.208 165 G HA3 -0.022 3.933 3.960 -0.008 0.000 0.208 165 G C 1.326 176.192 174.900 -0.056 0.000 1.152 165 G CA -0.238 44.846 45.100 -0.026 0.000 0.789 165 G HN 0.707 nan 8.290 nan 0.000 0.531 166 R N 0.182 120.627 120.500 -0.092 0.000 2.280 166 R HA 0.064 4.399 4.340 -0.008 0.000 0.207 166 R C -0.034 175.974 176.300 -0.488 0.000 1.043 166 R CA 0.533 56.477 56.100 -0.260 0.000 1.006 166 R CB -0.097 30.017 30.300 -0.310 0.000 0.885 166 R HN 0.436 nan 8.270 nan 0.000 0.467 167 H N 0.312 119.372 119.070 -0.017 0.000 2.690 167 H HA 0.252 4.804 4.556 -0.008 0.000 0.368 167 H C -2.281 173.028 175.328 -0.032 0.000 1.150 167 H CA -2.286 53.753 56.048 -0.015 0.000 1.174 167 H CB 2.254 32.014 29.762 -0.004 0.000 1.684 167 H HN -0.163 nan 8.280 nan 0.000 0.538 168 P HA 0.035 nan 4.420 nan 0.000 0.256 168 P C -0.027 177.280 177.300 0.011 0.000 1.688 168 P CA -0.196 62.922 63.100 0.030 0.000 1.162 168 P CB -0.306 31.409 31.700 0.025 0.000 1.870 169 V N 5.345 125.243 119.914 -0.027 0.000 2.446 169 V HA 0.085 4.201 4.120 -0.008 0.000 0.276 169 V C 1.205 177.239 176.094 -0.100 0.000 1.030 169 V CA -0.026 62.218 62.300 -0.094 0.000 1.033 169 V CB -0.079 31.638 31.823 -0.176 0.000 0.993 169 V HN 0.376 nan 8.190 nan 0.000 0.477 170 R N 3.838 124.285 120.500 -0.089 0.000 2.549 170 R HA 0.633 4.969 4.340 -0.008 0.000 0.267 170 R C -0.252 175.983 176.300 -0.109 0.000 1.045 170 R CA -0.624 55.424 56.100 -0.086 0.000 1.115 170 R CB 1.075 31.334 30.300 -0.068 0.000 1.121 170 R HN 0.688 nan 8.270 nan 0.000 0.543 171 E N 0.841 120.983 120.200 -0.096 0.000 2.248 171 E HA 0.305 4.650 4.350 -0.008 0.000 0.267 171 E C -1.027 175.519 176.600 -0.091 0.000 0.877 171 E CA -0.982 55.359 56.400 -0.099 0.000 0.759 171 E CB 2.356 32.000 29.700 -0.093 0.000 1.182 171 E HN 0.072 nan 8.360 nan 0.000 0.418 172 L N 2.437 123.603 121.223 -0.096 0.000 2.287 172 L HA 0.495 4.830 4.340 -0.008 0.000 0.287 172 L C -0.631 176.158 176.870 -0.135 0.000 1.022 172 L CA -0.283 54.495 54.840 -0.103 0.000 0.814 172 L CB 1.140 43.144 42.059 -0.092 0.000 1.217 172 L HN 0.636 nan 8.230 nan 0.000 0.420 173 A N 5.328 128.078 122.820 -0.116 0.000 2.454 173 A HA 0.584 4.899 4.320 -0.008 0.000 0.260 173 A C -0.656 176.834 177.584 -0.157 0.000 1.106 173 A CA -0.199 51.763 52.037 -0.124 0.000 0.780 173 A CB -0.009 18.945 19.000 -0.075 0.000 1.044 173 A HN 0.570 nan 8.150 nan 0.000 0.498 174 V N 3.794 123.563 119.914 -0.241 0.000 2.638 174 V HA 0.258 4.373 4.120 -0.008 0.000 0.306 174 V C -0.568 175.467 176.094 -0.099 0.000 1.052 174 V CA -1.076 61.081 62.300 -0.238 0.000 0.885 174 V CB 1.955 33.481 31.823 -0.494 0.000 0.999 174 V HN 0.917 nan 8.190 nan 0.000 0.424 175 D N 2.376 122.782 120.400 0.011 0.000 2.368 175 D HA 0.499 5.134 4.640 -0.008 0.000 0.240 175 D C 0.740 177.154 176.300 0.191 0.000 1.169 175 D CA 1.666 55.715 54.000 0.082 0.000 0.906 175 D CB 1.177 42.013 40.800 0.059 0.000 1.187 175 D HN 1.135 nan 8.370 nan 0.000 0.435 179 P HA 0.212 nan 4.420 nan 0.000 0.265 179 P C -0.481 176.733 177.300 -0.143 0.000 1.187 179 P CA 0.002 62.973 63.100 -0.215 0.000 0.766 179 P CB 0.369 31.980 31.700 -0.149 0.000 0.820 180 L N 2.708 123.863 121.223 -0.113 0.000 2.410 180 L HA 0.151 4.487 4.340 -0.008 0.000 0.273 180 L C 0.718 177.528 176.870 -0.101 0.000 1.152 180 L CA -0.119 54.667 54.840 -0.091 0.000 0.855 180 L CB -0.002 42.016 42.059 -0.068 0.000 1.129 180 L HN 0.362 nan 8.230 nan 0.000 0.463 181 D N 1.615 121.958 120.400 -0.096 0.000 2.383 181 D HA 0.386 5.021 4.640 -0.008 0.000 0.248 181 D C -0.626 175.621 176.300 -0.089 0.000 1.170 181 D CA -0.019 53.918 54.000 -0.104 0.000 0.977 181 D CB 1.459 42.196 40.800 -0.105 0.000 1.120 181 D HN 0.120 nan 8.370 nan 0.000 0.481 182 V N 1.289 121.142 119.914 -0.102 0.000 2.398 182 V HA 0.190 4.305 4.120 -0.008 0.000 0.282 182 V C -0.227 175.780 176.094 -0.144 0.000 1.014 182 V CA -0.406 61.834 62.300 -0.100 0.000 0.838 182 V CB 1.421 33.192 31.823 -0.088 0.000 1.018 182 V HN 0.563 nan 8.190 nan 0.000 0.432 183 D N 2.550 122.866 120.400 -0.140 0.000 2.482 183 D HA 0.103 4.738 4.640 -0.008 0.000 0.251 183 D C 1.003 177.178 176.300 -0.209 0.000 1.073 183 D CA 1.156 55.060 54.000 -0.161 0.000 0.892 183 D CB 0.974 41.705 40.800 -0.116 0.000 1.202 183 D HN 0.649 nan 8.370 nan 0.000 0.496 184 T N -4.077 110.372 114.554 -0.174 0.000 2.926 184 T HA 0.300 4.645 4.350 -0.008 0.000 0.289 184 T C 0.606 175.218 174.700 -0.146 0.000 1.054 184 T CA -0.763 61.233 62.100 -0.175 0.000 1.015 184 T CB 0.509 69.355 68.868 -0.038 0.000 1.167 184 T HN 0.106 nan 8.240 nan 0.000 0.526 185 W N 0.376 121.702 121.300 0.043 0.000 2.374 185 W HA -0.010 4.650 4.660 0.001 0.000 0.288 185 W C 1.784 178.371 176.519 0.114 0.000 1.218 185 W CA 0.658 58.061 57.345 0.096 0.000 1.245 185 W CB -0.172 29.330 29.460 0.069 0.000 1.126 185 W HN 0.723 nan 8.180 nan 0.000 0.545 186 D N 0.190 120.748 120.400 0.263 0.000 2.144 186 D HA -0.176 4.459 4.640 -0.008 0.000 0.199 186 D C 1.506 177.877 176.300 0.118 0.000 0.984 186 D CA 1.514 55.610 54.000 0.160 0.000 0.834 186 D CB -0.657 40.203 40.800 0.100 0.000 0.955 186 D HN 0.142 nan 8.370 nan 0.000 0.465 187 D N -0.179 120.274 120.400 0.089 0.000 2.123 187 D HA -0.187 4.448 4.640 -0.008 0.000 0.196 187 D C 1.944 178.309 176.300 0.109 0.000 0.992 187 D CA 0.724 54.757 54.000 0.054 0.000 0.833 187 D CB -0.479 40.322 40.800 0.001 0.000 0.954 187 D HN 0.287 nan 8.370 nan 0.000 0.455 188 Y N 1.692 122.016 120.300 0.040 0.000 2.200 188 Y HA -0.136 4.407 4.550 -0.011 0.000 0.290 188 Y C 2.424 178.403 175.900 0.132 0.000 1.137 188 Y CA 1.499 59.653 58.100 0.090 0.000 1.163 188 Y CB -0.164 38.399 38.460 0.172 0.000 0.988 188 Y HN -0.195 nan 8.280 nan 0.000 0.518 189 R N 0.284 120.828 120.500 0.073 0.000 2.091 189 R HA -0.185 4.150 4.340 -0.008 0.000 0.238 189 R C 2.410 178.675 176.300 -0.058 0.000 1.136 189 R CA 1.773 57.846 56.100 -0.043 0.000 0.959 189 R CB -0.208 30.119 30.300 0.044 0.000 0.856 189 R HN 0.327 nan 8.270 nan 0.000 0.437 190 R N 0.204 120.699 120.500 -0.008 0.000 2.091 190 R HA -0.181 4.155 4.340 -0.008 0.000 0.238 190 R C 2.391 178.680 176.300 -0.019 0.000 1.136 190 R CA 1.534 57.628 56.100 -0.009 0.000 0.959 190 R CB -0.509 29.792 30.300 0.002 0.000 0.856 190 R HN 0.233 nan 8.270 nan 0.000 0.437 191 L N 1.102 122.308 121.223 -0.029 0.000 1.994 191 L HA -0.138 4.197 4.340 -0.008 0.000 0.208 191 L C 2.092 178.986 176.870 0.039 0.000 1.071 191 L CA 1.583 56.421 54.840 -0.004 0.000 0.745 191 L CB -0.353 41.695 42.059 -0.017 0.000 0.892 191 L HN 0.119 nan 8.230 nan 0.000 0.431 192 L N -0.531 120.629 121.223 -0.106 0.000 2.079 192 L HA -0.196 4.139 4.340 -0.008 0.000 0.210 192 L C 1.139 177.978 176.870 -0.052 0.000 1.081 192 L CA 1.068 55.842 54.840 -0.109 0.000 0.752 192 L CB -0.492 41.393 42.059 -0.290 0.000 0.896 192 L HN 0.332 nan 8.230 nan 0.000 0.433 193 E N 0.112 120.285 120.200 -0.045 0.000 2.392 193 E HA 0.140 4.485 4.350 -0.008 0.000 0.307 193 E C -0.344 176.256 176.600 0.001 0.000 1.505 193 E CA -0.289 56.097 56.400 -0.023 0.000 1.716 193 E CB 0.237 29.923 29.700 -0.023 0.000 1.450 193 E HN 0.232 nan 8.360 nan 0.000 0.484 194 S N 0.000 115.712 115.700 0.020 0.000 2.498 194 S HA 0.000 4.465 4.470 -0.008 0.000 0.327 194 S CA 0.000 58.222 58.200 0.037 0.000 1.107 194 S CB 0.000 63.238 63.200 0.064 0.000 0.593 194 S HN 0.000 nan 8.310 nan 0.000 0.517