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 1vz0_1_C DATA FIRST_RESID 23 DATA SEQUENCE VVRLPLASIR PNPRQPRKRF AEESLKELAD SIREKGLLQP LLVRPQGDGY DATA SEQUENCE ELVAGERRYR AALMAGLQEV PAVVKDLTDR EALELALVEN LQREDLSPVE DATA SEQUENCE EARGYQALLE MGLTQEEVAR RVGKARSTVA NALRLLQLPP EALEALERGE DATA SEQUENCE ITAGHARALL MLEPEDRLWG LKEILEKGLS VRQAEALRER 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 23 V HA 0.000 nan 4.120 nan 0.000 0.244 23 V C 0.000 176.093 176.094 -0.002 0.000 1.182 23 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 23 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 24 V N 1.867 121.780 119.914 -0.002 0.000 3.141 24 V HA 0.783 4.901 4.120 -0.003 0.000 0.312 24 V C -0.433 175.660 176.094 -0.001 0.000 1.157 24 V CA -1.214 61.085 62.300 -0.001 0.000 1.041 24 V CB 2.299 34.121 31.823 -0.002 0.000 1.071 24 V HN 0.900 nan 8.190 nan 0.000 0.441 25 R N 1.233 121.733 120.500 -0.001 0.000 2.215 25 R HA 0.731 5.069 4.340 -0.003 0.000 0.336 25 R C -1.397 174.902 176.300 -0.001 0.000 0.996 25 R CA -0.493 55.607 56.100 -0.001 0.000 0.847 25 R CB 0.737 31.037 30.300 0.000 0.000 1.127 25 R HN 0.847 nan 8.270 nan 0.000 0.465 26 L N 5.654 126.876 121.223 -0.002 0.000 2.334 26 L HA 0.594 4.932 4.340 -0.003 0.000 0.273 26 L C -1.792 175.077 176.870 -0.002 0.000 1.013 26 L CA -2.299 52.540 54.840 -0.002 0.000 0.816 26 L CB 1.997 44.055 42.059 -0.003 0.000 1.278 26 L HN 0.576 nan 8.230 nan 0.000 0.431 27 P HA 0.074 nan 4.420 nan 0.000 0.276 27 P C 0.494 177.792 177.300 -0.002 0.000 1.235 27 P CA -0.565 62.534 63.100 -0.002 0.000 0.772 27 P CB 1.619 33.318 31.700 -0.002 0.000 0.871 28 L N 3.851 125.072 121.223 -0.002 0.000 2.079 28 L HA -0.174 4.165 4.340 -0.003 0.000 0.210 28 L C 2.412 179.280 176.870 -0.003 0.000 1.081 28 L CA 2.157 56.996 54.840 -0.003 0.000 0.752 28 L CB -1.636 40.422 42.059 -0.003 0.000 0.896 28 L HN 0.551 nan 8.230 nan 0.000 0.433 29 A N -1.611 121.207 122.820 -0.003 0.000 2.125 29 A HA -0.129 4.190 4.320 -0.003 0.000 0.219 29 A C 2.129 179.712 177.584 -0.003 0.000 1.156 29 A CA 1.443 53.478 52.037 -0.003 0.000 0.671 29 A CB -0.692 18.307 19.000 -0.002 0.000 0.794 29 A HN 0.579 nan 8.150 nan 0.000 0.459 30 S N -1.229 114.469 115.700 -0.003 0.000 2.582 30 S HA 0.489 4.957 4.470 -0.003 0.000 0.234 30 S C 0.056 174.654 174.600 -0.004 0.000 0.961 30 S CA -0.426 57.772 58.200 -0.004 0.000 0.953 30 S CB -0.404 62.794 63.200 -0.003 0.000 0.800 30 S HN 0.306 nan 8.310 nan 0.000 0.471 31 I N 3.390 123.957 120.570 -0.005 0.000 2.411 31 I HA 0.403 4.572 4.170 -0.003 0.000 0.284 31 I C 0.116 176.229 176.117 -0.006 0.000 1.012 31 I CA -0.952 60.345 61.300 -0.006 0.000 1.119 31 I CB 1.684 39.681 38.000 -0.006 0.000 1.261 31 I HN 0.276 nan 8.210 nan 0.000 0.448 32 R N 6.832 127.328 120.500 -0.007 0.000 2.528 32 R HA 0.651 4.989 4.340 -0.003 0.000 0.271 32 R C -2.449 173.846 176.300 -0.010 0.000 1.056 32 R CA -1.430 54.665 56.100 -0.008 0.000 1.117 32 R CB -0.051 30.244 30.300 -0.008 0.000 1.085 32 R HN 0.255 nan 8.270 nan 0.000 0.530 33 P HA -0.037 nan 4.420 nan 0.000 0.271 33 P C -1.037 176.254 177.300 -0.015 0.000 1.233 33 P CA -0.285 62.807 63.100 -0.012 0.000 0.789 33 P CB 0.404 32.097 31.700 -0.012 0.000 0.951 34 N N 1.818 120.508 118.700 -0.017 0.000 2.431 34 N HA 0.044 4.782 4.740 -0.003 0.000 0.265 34 N C -1.087 174.408 175.510 -0.025 0.000 1.184 34 N CA -1.288 51.750 53.050 -0.021 0.000 0.943 34 N CB 0.598 39.072 38.487 -0.022 0.000 1.080 34 N HN 0.263 nan 8.380 nan 0.000 0.477 35 P HA -0.061 nan 4.420 nan 0.000 0.229 35 P C -0.502 176.773 177.300 -0.042 0.000 1.160 35 P CA 0.694 63.776 63.100 -0.030 0.000 0.777 35 P CB 0.302 31.987 31.700 -0.026 0.000 0.814 36 R N 1.268 121.741 120.500 -0.045 0.000 2.242 36 R HA 0.227 4.565 4.340 -0.003 0.000 0.334 36 R C 0.368 176.623 176.300 -0.075 0.000 1.071 36 R CA 0.088 56.150 56.100 -0.062 0.000 0.922 36 R CB 0.265 30.533 30.300 -0.054 0.000 1.023 36 R HN 0.084 nan 8.270 nan 0.000 0.458 37 Q N 3.876 123.615 119.800 -0.101 0.000 2.928 37 Q HA 0.137 4.475 4.340 -0.003 0.000 0.353 37 Q C -1.868 174.018 176.000 -0.189 0.000 0.870 37 Q CA -1.636 54.102 55.803 -0.109 0.000 0.963 37 Q CB 1.446 30.137 28.738 -0.078 0.000 1.419 37 Q HN 0.464 nan 8.270 nan 0.000 0.396 38 P HA -0.250 nan 4.420 nan 0.000 0.216 38 P C 1.257 178.186 177.300 -0.619 0.000 1.150 38 P CA 1.244 64.000 63.100 -0.573 0.000 0.843 38 P CB 0.430 31.851 31.700 -0.465 0.000 0.787 39 R N 1.063 121.436 120.500 -0.211 0.000 2.083 39 R HA -0.118 4.221 4.340 -0.003 0.000 0.237 39 R C 2.338 178.630 176.300 -0.015 0.000 1.137 39 R CA 1.904 57.997 56.100 -0.011 0.000 0.951 39 R CB -0.692 29.623 30.300 0.024 0.000 0.851 39 R HN 0.092 nan 8.270 nan 0.000 0.434 40 K N -0.665 119.697 120.400 -0.065 0.000 2.097 40 K HA -0.090 4.229 4.320 -0.003 0.000 0.205 40 K C 2.260 178.832 176.600 -0.047 0.000 1.050 40 K CA 1.167 57.432 56.287 -0.036 0.000 0.938 40 K CB -0.093 32.383 32.500 -0.041 0.000 0.718 40 K HN -0.024 nan 8.250 nan 0.000 0.442 41 R N 0.640 121.054 120.500 -0.143 0.000 2.081 41 R HA -0.010 4.329 4.340 -0.003 0.000 0.235 41 R C 1.843 178.136 176.300 -0.010 0.000 1.131 41 R CA 1.436 57.453 56.100 -0.139 0.000 0.960 41 R CB -0.574 29.562 30.300 -0.274 0.000 0.856 41 R HN 0.219 nan 8.270 nan 0.000 0.436 42 F N -0.499 119.450 119.950 -0.001 0.000 2.186 42 F HA -0.143 4.382 4.527 -0.004 0.000 0.299 42 F C 2.350 178.150 175.800 0.000 0.000 1.090 42 F CA 0.438 58.438 58.000 -0.001 0.000 1.307 42 F CB -0.249 38.751 39.000 -0.001 0.000 1.019 42 F HN 0.152 nan 8.300 nan 0.000 0.489 43 A N 0.425 123.359 122.820 0.189 0.000 1.902 43 A HA -0.203 4.116 4.320 -0.003 0.000 0.217 43 A C 1.977 179.606 177.584 0.076 0.000 1.181 43 A CA 1.763 53.864 52.037 0.106 0.000 0.623 43 A CB -0.685 18.358 19.000 0.072 0.000 0.818 43 A HN 0.422 nan 8.150 nan 0.000 0.443 44 E N -0.181 120.057 120.200 0.063 0.000 2.072 44 E HA -0.188 4.161 4.350 -0.003 0.000 0.191 44 E C 1.987 178.617 176.600 0.050 0.000 0.985 44 E CA 1.258 57.683 56.400 0.042 0.000 0.801 44 E CB -0.218 29.496 29.700 0.023 0.000 0.750 44 E HN 0.738 nan 8.360 nan 0.000 0.452 45 E N 0.848 121.095 120.200 0.078 0.000 2.031 45 E HA -0.173 4.176 4.350 -0.003 0.000 0.193 45 E C 2.352 178.986 176.600 0.057 0.000 0.994 45 E CA 1.590 58.036 56.400 0.078 0.000 0.800 45 E CB -0.114 29.665 29.700 0.130 0.000 0.752 45 E HN 0.202 nan 8.360 nan 0.000 0.447 46 S N 1.217 116.954 115.700 0.062 0.000 2.402 46 S HA -0.110 4.359 4.470 -0.003 0.000 0.229 46 S C 2.089 176.704 174.600 0.026 0.000 1.021 46 S CA 0.495 58.715 58.200 0.034 0.000 0.974 46 S CB -0.381 62.836 63.200 0.028 0.000 0.800 46 S HN 0.221 nan 8.310 nan 0.000 0.484 47 L N 1.480 122.721 121.223 0.031 0.000 2.017 47 L HA -0.114 4.224 4.340 -0.003 0.000 0.208 47 L C 2.802 179.679 176.870 0.012 0.000 1.073 47 L CA 2.132 56.985 54.840 0.021 0.000 0.745 47 L CB -0.442 41.630 42.059 0.022 0.000 0.894 47 L HN 0.438 nan 8.230 nan 0.000 0.432 48 K N 0.040 120.449 120.400 0.014 0.000 2.057 48 K HA -0.221 4.097 4.320 -0.003 0.000 0.206 48 K C 1.750 178.354 176.600 0.006 0.000 1.050 48 K CA 1.735 58.027 56.287 0.008 0.000 0.935 48 K CB -0.074 32.433 32.500 0.012 0.000 0.715 48 K HN 0.426 nan 8.250 nan 0.000 0.439 49 E N 0.840 121.046 120.200 0.010 0.000 2.150 49 E HA -0.163 4.185 4.350 -0.003 0.000 0.193 49 E C 2.058 178.659 176.600 0.002 0.000 0.985 49 E CA 0.811 57.214 56.400 0.006 0.000 0.814 49 E CB -0.028 29.677 29.700 0.007 0.000 0.752 49 E HN 0.331 nan 8.360 nan 0.000 0.466 50 L N 0.428 121.652 121.223 0.003 0.000 2.072 50 L HA -0.100 4.238 4.340 -0.003 0.000 0.205 50 L C 2.377 179.245 176.870 -0.004 0.000 1.079 50 L CA 0.982 55.822 54.840 0.001 0.000 0.752 50 L CB -0.275 41.787 42.059 0.004 0.000 0.906 50 L HN 0.131 nan 8.230 nan 0.000 0.436 51 A N -0.227 122.590 122.820 -0.006 0.000 1.877 51 A HA -0.242 4.077 4.320 -0.003 0.000 0.216 51 A C 1.817 179.394 177.584 -0.011 0.000 1.186 51 A CA 1.882 53.911 52.037 -0.013 0.000 0.620 51 A CB -0.575 18.415 19.000 -0.017 0.000 0.822 51 A HN 0.439 nan 8.150 nan 0.000 0.443 52 D N -0.514 119.882 120.400 -0.007 0.000 2.123 52 D HA -0.120 4.519 4.640 -0.003 0.000 0.196 52 D C 2.220 178.516 176.300 -0.006 0.000 0.992 52 D CA 1.630 55.626 54.000 -0.006 0.000 0.833 52 D CB -0.376 40.422 40.800 -0.003 0.000 0.954 52 D HN 0.413 nan 8.370 nan 0.000 0.455 53 S N 0.283 115.980 115.700 -0.005 0.000 2.383 53 S HA -0.089 4.379 4.470 -0.003 0.000 0.227 53 S C 2.077 176.674 174.600 -0.006 0.000 1.026 53 S CA 0.727 58.924 58.200 -0.005 0.000 0.981 53 S CB -0.232 62.965 63.200 -0.004 0.000 0.818 53 S HN 0.422 nan 8.310 nan 0.000 0.472 54 I N -1.600 118.966 120.570 -0.008 0.000 2.928 54 I HA 0.125 4.293 4.170 -0.003 0.000 0.266 54 I C 2.259 178.370 176.117 -0.011 0.000 1.234 54 I CA 0.571 61.865 61.300 -0.009 0.000 1.483 54 I CB -0.363 37.632 38.000 -0.010 0.000 1.097 54 I HN 0.087 nan 8.210 nan 0.000 0.455 55 R N 1.178 121.671 120.500 -0.011 0.000 2.120 55 R HA -0.101 4.237 4.340 -0.003 0.000 0.234 55 R C 2.018 178.313 176.300 -0.009 0.000 1.123 55 R CA 1.389 57.482 56.100 -0.012 0.000 0.975 55 R CB -0.076 30.218 30.300 -0.011 0.000 0.866 55 R HN 0.542 nan 8.270 nan 0.000 0.446 56 E N 0.697 120.893 120.200 -0.007 0.000 2.024 56 E HA -0.104 4.244 4.350 -0.003 0.000 0.190 56 E C 1.572 178.169 176.600 -0.006 0.000 0.974 56 E CA 1.035 57.431 56.400 -0.006 0.000 0.810 56 E CB -0.041 29.655 29.700 -0.005 0.000 0.775 56 E HN 0.281 nan 8.360 nan 0.000 0.453 57 K N 0.762 121.159 120.400 -0.005 0.000 2.374 57 K HA 0.231 4.550 4.320 -0.003 0.000 0.196 57 K C 0.921 177.518 176.600 -0.005 0.000 1.023 57 K CA 0.626 56.910 56.287 -0.005 0.000 1.103 57 K CB 0.620 33.117 32.500 -0.004 0.000 0.848 57 K HN 0.155 nan 8.250 nan 0.000 0.528 58 G N 1.822 110.618 108.800 -0.007 0.000 2.782 58 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.228 58 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.228 58 G C -0.686 174.211 174.900 -0.006 0.000 1.372 58 G CA -0.490 44.605 45.100 -0.007 0.000 0.862 58 G HN 0.236 nan 8.290 nan 0.000 0.547 59 L N 1.493 122.713 121.223 -0.005 0.000 2.490 59 L HA 0.198 4.536 4.340 -0.003 0.000 0.274 59 L C 2.277 179.146 176.870 -0.001 0.000 1.201 59 L CA 0.209 55.048 54.840 -0.002 0.000 0.869 59 L CB 0.551 42.611 42.059 0.002 0.000 1.123 59 L HN 0.676 nan 8.230 nan 0.000 0.484 60 L N 1.910 123.134 121.223 0.001 0.000 1.913 60 L HA -0.045 4.293 4.340 -0.003 0.000 0.217 60 L C 0.605 177.475 176.870 0.000 0.000 1.086 60 L CA 0.854 55.694 54.840 0.001 0.000 0.772 60 L CB -0.521 41.540 42.059 0.002 0.000 0.887 60 L HN 0.529 nan 8.230 nan 0.000 0.432 61 Q N 0.034 119.835 119.800 0.003 0.000 2.248 61 Q HA 0.507 4.845 4.340 -0.003 0.000 0.263 61 Q C -2.308 173.693 176.000 0.001 0.000 1.007 61 Q CA -2.329 53.475 55.803 0.001 0.000 0.877 61 Q CB 0.940 29.679 28.738 0.002 0.000 1.315 61 Q HN 0.174 nan 8.270 nan 0.000 0.454 62 P HA 0.015 nan 4.420 nan 0.000 0.266 62 P C -0.406 176.891 177.300 -0.005 0.000 1.193 62 P CA 0.281 63.376 63.100 -0.009 0.000 0.770 62 P CB 0.444 32.135 31.700 -0.015 0.000 0.836 63 L N 2.016 123.234 121.223 -0.009 0.000 2.439 63 L HA 0.442 4.780 4.340 -0.003 0.000 0.259 63 L C 0.409 177.263 176.870 -0.028 0.000 1.129 63 L CA -0.771 54.067 54.840 -0.004 0.000 0.803 63 L CB 0.482 42.548 42.059 0.011 0.000 1.161 63 L HN 0.266 nan 8.230 nan 0.000 0.462 64 L N 2.733 123.937 121.223 -0.031 0.000 2.325 64 L HA 0.636 4.974 4.340 -0.003 0.000 0.281 64 L C -0.650 176.193 176.870 -0.045 0.000 1.004 64 L CA -0.572 54.248 54.840 -0.033 0.000 0.823 64 L CB 1.644 43.691 42.059 -0.020 0.000 1.236 64 L HN 0.469 nan 8.230 nan 0.000 0.415 65 V N 2.491 122.379 119.914 -0.043 0.000 3.141 65 V HA 0.763 4.882 4.120 -0.003 0.000 0.312 65 V C -0.993 175.125 176.094 0.041 0.000 1.157 65 V CA -0.944 61.344 62.300 -0.020 0.000 1.041 65 V CB 2.115 33.901 31.823 -0.060 0.000 1.071 65 V HN 0.947 nan 8.190 nan 0.000 0.441 66 R N 0.379 120.934 120.500 0.093 0.000 2.795 66 R HA 0.772 5.111 4.340 -0.003 0.000 0.275 66 R C -3.218 173.181 176.300 0.165 0.000 0.981 66 R CA -1.982 54.182 56.100 0.107 0.000 0.917 66 R CB 1.828 32.157 30.300 0.047 0.000 1.202 66 R HN 0.476 nan 8.270 nan 0.000 0.469 67 P HA 0.057 nan 4.420 nan 0.000 0.268 67 P C -1.176 176.094 177.300 -0.051 0.000 1.204 67 P CA -0.062 63.030 63.100 -0.014 0.000 0.768 67 P CB 0.695 32.377 31.700 -0.031 0.000 0.842 68 Q N 2.170 121.899 119.800 -0.120 0.000 2.296 68 Q HA 0.374 4.712 4.340 -0.003 0.000 0.254 68 Q C 0.778 176.716 176.000 -0.103 0.000 0.936 68 Q CA 0.063 55.819 55.803 -0.077 0.000 0.834 68 Q CB 2.021 30.741 28.738 -0.031 0.000 1.340 68 Q HN 0.701 nan 8.270 nan 0.000 0.428 69 G N 3.987 112.739 108.800 -0.080 0.000 2.665 69 G HA2 -0.433 3.525 3.960 -0.003 0.000 0.326 69 G HA3 -0.433 3.525 3.960 -0.003 0.000 0.326 69 G C 0.744 175.582 174.900 -0.102 0.000 1.231 69 G CA 0.980 46.037 45.100 -0.073 0.000 0.992 69 G HN 0.611 nan 8.290 nan 0.000 0.549 70 D N 1.246 121.591 120.400 -0.090 0.000 2.194 70 D HA 0.275 4.914 4.640 -0.003 0.000 0.204 70 D C 1.759 177.957 176.300 -0.170 0.000 0.964 70 D CA 2.222 56.164 54.000 -0.098 0.000 0.846 70 D CB -0.468 40.300 40.800 -0.052 0.000 0.962 70 D HN 0.700 nan 8.370 nan 0.000 0.490 71 G N -2.141 106.539 108.800 -0.200 0.000 3.364 71 G HA2 0.448 4.406 3.960 -0.003 0.000 0.191 71 G HA3 0.448 4.406 3.960 -0.003 0.000 0.191 71 G C -1.060 173.482 174.900 -0.597 0.000 1.352 71 G CA -0.343 44.546 45.100 -0.352 0.000 0.758 71 G HN 0.120 nan 8.290 nan 0.000 0.730 72 Y N -0.741 119.561 120.300 0.003 0.000 2.638 72 Y HA 0.706 5.254 4.550 -0.003 0.000 0.339 72 Y C -0.372 175.512 175.900 -0.026 0.000 1.084 72 Y CA -1.050 57.044 58.100 -0.010 0.000 1.068 72 Y CB 2.125 40.580 38.460 -0.008 0.000 1.294 72 Y HN 0.473 nan 8.280 nan 0.000 0.480 73 E N 1.310 121.590 120.200 0.134 0.000 2.234 73 E HA 0.360 4.708 4.350 -0.003 0.000 0.266 73 E C -1.521 175.056 176.600 -0.039 0.000 0.877 73 E CA -0.719 55.691 56.400 0.017 0.000 0.758 73 E CB 1.575 31.276 29.700 0.001 0.000 1.170 73 E HN 0.678 nan 8.360 nan 0.000 0.415 74 L N 5.061 126.188 121.223 -0.161 0.000 2.490 74 L HA 0.025 4.364 4.340 -0.003 0.000 0.274 74 L C 0.238 177.030 176.870 -0.129 0.000 1.201 74 L CA 0.267 54.971 54.840 -0.226 0.000 0.869 74 L CB 1.014 42.775 42.059 -0.496 0.000 1.123 74 L HN 0.658 nan 8.230 nan 0.000 0.484 75 V N 3.983 123.845 119.914 -0.087 0.000 3.484 75 V HA 0.338 4.456 4.120 -0.003 0.000 0.252 75 V C 0.314 176.382 176.094 -0.042 0.000 1.282 75 V CA 0.661 62.931 62.300 -0.050 0.000 1.104 75 V CB 0.849 32.657 31.823 -0.025 0.000 0.868 75 V HN 0.829 nan 8.190 nan 0.000 0.457 76 A N -0.940 121.853 122.820 -0.046 0.000 2.566 76 A HA 0.646 4.965 4.320 -0.003 0.000 0.297 76 A C 0.292 177.866 177.584 -0.017 0.000 1.059 76 A CA 0.206 52.228 52.037 -0.025 0.000 0.691 76 A CB 1.216 20.208 19.000 -0.012 0.000 1.282 76 A HN 1.258 nan 8.150 nan 0.000 0.401 77 G N 1.355 110.157 108.800 0.002 0.000 2.288 77 G HA2 -0.079 3.879 3.960 -0.003 0.000 0.205 77 G HA3 -0.079 3.879 3.960 -0.003 0.000 0.205 77 G C 0.365 175.304 174.900 0.066 0.000 1.071 77 G CA 0.740 45.858 45.100 0.030 0.000 0.788 77 G HN 1.123 nan 8.290 nan 0.000 0.491 78 E N 0.127 120.359 120.200 0.054 0.000 2.058 78 E HA -0.081 4.268 4.350 -0.003 0.000 0.194 78 E C 2.542 179.235 176.600 0.154 0.000 0.997 78 E CA 1.895 58.357 56.400 0.105 0.000 0.801 78 E CB -0.122 29.617 29.700 0.064 0.000 0.746 78 E HN 0.667 nan 8.360 nan 0.000 0.450 79 R N -0.592 119.963 120.500 0.092 0.000 2.092 79 R HA -0.061 4.277 4.340 -0.003 0.000 0.231 79 R C 2.499 178.840 176.300 0.069 0.000 1.119 79 R CA 1.361 57.504 56.100 0.072 0.000 0.970 79 R CB -0.154 30.174 30.300 0.046 0.000 0.864 79 R HN -0.000 nan 8.270 nan 0.000 0.440 80 R N -0.341 120.204 120.500 0.076 0.000 2.083 80 R HA -0.197 4.142 4.340 -0.003 0.000 0.237 80 R C 2.046 178.400 176.300 0.090 0.000 1.137 80 R CA 1.708 57.847 56.100 0.065 0.000 0.951 80 R CB -0.574 29.762 30.300 0.061 0.000 0.851 80 R HN 0.268 nan 8.270 nan 0.000 0.434 81 Y N 0.839 121.137 120.300 -0.002 0.000 2.145 81 Y HA -0.209 4.342 4.550 0.002 0.000 0.286 81 Y C 1.845 177.746 175.900 0.001 0.000 1.145 81 Y CA 1.761 59.860 58.100 -0.002 0.000 1.148 81 Y CB -0.057 38.404 38.460 0.000 0.000 0.981 81 Y HN -0.046 nan 8.280 nan 0.000 0.507 82 R N -0.098 120.371 120.500 -0.052 0.000 2.148 82 R HA -0.038 4.300 4.340 -0.003 0.000 0.227 82 R C 2.411 178.639 176.300 -0.121 0.000 1.103 82 R CA 0.862 56.870 56.100 -0.154 0.000 0.983 82 R CB -0.479 29.820 30.300 -0.001 0.000 0.874 82 R HN 0.451 nan 8.270 nan 0.000 0.451 83 A N 1.288 124.072 122.820 -0.060 0.000 1.968 83 A HA 0.014 4.333 4.320 -0.003 0.000 0.217 83 A C 2.339 179.883 177.584 -0.067 0.000 1.169 83 A CA 1.303 53.313 52.037 -0.045 0.000 0.638 83 A CB -0.341 18.650 19.000 -0.015 0.000 0.812 83 A HN 0.339 nan 8.150 nan 0.000 0.446 84 A N -0.153 122.614 122.820 -0.088 0.000 1.930 84 A HA -0.003 4.316 4.320 -0.003 0.000 0.217 84 A C 2.141 179.651 177.584 -0.123 0.000 1.175 84 A CA 1.371 53.355 52.037 -0.089 0.000 0.627 84 A CB -0.516 18.437 19.000 -0.078 0.000 0.815 84 A HN 0.464 nan 8.150 nan 0.000 0.443 85 L N -1.356 119.745 121.223 -0.202 0.000 2.005 85 L HA -0.186 4.152 4.340 -0.003 0.000 0.207 85 L C 2.899 179.703 176.870 -0.110 0.000 1.072 85 L CA 1.566 56.292 54.840 -0.190 0.000 0.744 85 L CB -0.443 41.450 42.059 -0.278 0.000 0.895 85 L HN 0.403 nan 8.230 nan 0.000 0.433 86 M N -0.679 118.864 119.600 -0.094 0.000 2.149 86 M HA -0.222 4.256 4.480 -0.003 0.000 0.261 86 M C 2.330 178.603 176.300 -0.044 0.000 1.064 86 M CA 1.901 57.166 55.300 -0.057 0.000 1.102 86 M CB -0.418 32.156 32.600 -0.043 0.000 1.369 86 M HN 0.339 nan 8.290 nan 0.000 0.408 87 A N -0.329 122.463 122.820 -0.046 0.000 2.172 87 A HA 0.125 4.443 4.320 -0.003 0.000 0.216 87 A C 1.662 179.227 177.584 -0.032 0.000 1.154 87 A CA 1.203 53.220 52.037 -0.034 0.000 0.701 87 A CB -1.034 17.947 19.000 -0.031 0.000 0.789 87 A HN 0.707 nan 8.150 nan 0.000 0.465 88 G N -1.364 107.411 108.800 -0.041 0.000 2.147 88 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.244 88 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.244 88 G C 0.061 174.943 174.900 -0.029 0.000 1.005 88 G CA 0.291 45.371 45.100 -0.034 0.000 0.713 88 G HN 0.470 nan 8.290 nan 0.000 0.515 89 L N -0.861 120.342 121.223 -0.034 0.000 2.439 89 L HA 0.328 4.666 4.340 -0.003 0.000 0.269 89 L C 1.651 178.508 176.870 -0.021 0.000 1.179 89 L CA -0.281 54.544 54.840 -0.025 0.000 0.828 89 L CB 0.835 42.878 42.059 -0.026 0.000 1.106 89 L HN 0.106 nan 8.230 nan 0.000 0.467 90 Q N 0.476 120.269 119.800 -0.011 0.000 2.373 90 Q HA 0.163 4.502 4.340 -0.003 0.000 0.210 90 Q C -0.495 175.507 176.000 0.004 0.000 0.913 90 Q CA 0.826 56.628 55.803 -0.003 0.000 0.911 90 Q CB 0.651 29.390 28.738 0.001 0.000 1.040 90 Q HN 0.556 nan 8.270 nan 0.000 0.521 91 E N -0.768 119.432 120.200 -0.000 0.000 2.356 91 E HA 0.567 4.916 4.350 -0.003 0.000 0.275 91 E C -1.512 175.085 176.600 -0.005 0.000 0.904 91 E CA -0.868 55.533 56.400 0.002 0.000 0.757 91 E CB 2.846 32.548 29.700 0.003 0.000 1.232 91 E HN -0.052 nan 8.360 nan 0.000 0.442 92 V N -1.172 118.738 119.914 -0.007 0.000 3.049 92 V HA 0.676 4.794 4.120 -0.003 0.000 0.309 92 V C -2.621 173.458 176.094 -0.024 0.000 1.148 92 V CA -1.970 60.324 62.300 -0.009 0.000 0.990 92 V CB 1.453 33.279 31.823 0.005 0.000 1.039 92 V HN 0.601 nan 8.190 nan 0.000 0.430 93 P HA 0.746 nan 4.420 nan 0.000 0.280 93 P C -0.497 176.776 177.300 -0.046 0.000 1.244 93 P CA 0.097 63.178 63.100 -0.033 0.000 0.784 93 P CB 1.612 33.300 31.700 -0.020 0.000 0.913 94 A N 2.027 124.803 122.820 -0.073 0.000 2.588 94 A HA 0.655 4.973 4.320 -0.003 0.000 0.290 94 A C -1.503 176.027 177.584 -0.090 0.000 1.136 94 A CA -0.597 51.383 52.037 -0.095 0.000 0.681 94 A CB 1.563 20.460 19.000 -0.171 0.000 1.282 94 A HN 0.295 nan 8.150 nan 0.000 0.421 95 V N 1.021 120.885 119.914 -0.082 0.000 2.443 95 V HA 0.424 4.542 4.120 -0.003 0.000 0.293 95 V C -0.573 175.491 176.094 -0.050 0.000 1.021 95 V CA -0.529 61.739 62.300 -0.053 0.000 0.848 95 V CB 1.398 33.204 31.823 -0.029 0.000 0.998 95 V HN 0.692 nan 8.190 nan 0.000 0.424 96 V N 5.573 125.469 119.914 -0.030 0.000 2.461 96 V HA 0.481 4.599 4.120 -0.003 0.000 0.275 96 V C 0.116 176.236 176.094 0.044 0.000 1.047 96 V CA -0.454 61.865 62.300 0.032 0.000 0.955 96 V CB 1.192 33.089 31.823 0.122 0.000 0.988 96 V HN 0.795 nan 8.190 nan 0.000 0.471 97 K N 2.570 122.999 120.400 0.048 0.000 2.482 97 K HA 0.382 4.700 4.320 -0.003 0.000 0.251 97 K C -1.538 175.084 176.600 0.038 0.000 0.936 97 K CA -0.917 55.391 56.287 0.034 0.000 0.791 97 K CB 2.154 34.665 32.500 0.018 0.000 1.213 97 K HN 0.559 nan 8.250 nan 0.000 0.428 98 D N 3.466 123.884 120.400 0.030 0.000 2.346 98 D HA 0.191 4.829 4.640 -0.003 0.000 0.260 98 D C -0.546 175.764 176.300 0.016 0.000 1.252 98 D CA 0.330 54.344 54.000 0.023 0.000 0.895 98 D CB 0.346 41.156 40.800 0.017 0.000 1.097 98 D HN 0.222 nan 8.370 nan 0.000 0.489 99 L N 1.801 123.033 121.223 0.015 0.000 2.386 99 L HA 0.376 4.714 4.340 -0.003 0.000 0.271 99 L C 0.860 177.734 176.870 0.006 0.000 0.993 99 L CA -0.994 53.852 54.840 0.010 0.000 0.819 99 L CB 2.070 44.135 42.059 0.009 0.000 1.294 99 L HN 0.248 nan 8.230 nan 0.000 0.414 100 T N -3.156 111.400 114.554 0.004 0.000 2.828 100 T HA 0.103 4.451 4.350 -0.003 0.000 0.290 100 T C 0.677 175.378 174.700 0.002 0.000 1.019 100 T CA -0.596 61.505 62.100 0.002 0.000 1.031 100 T CB 1.085 69.954 68.868 0.002 0.000 1.001 100 T HN 0.517 nan 8.240 nan 0.000 0.531 101 D N 0.144 120.544 120.400 0.001 0.000 2.133 101 D HA -0.142 4.496 4.640 -0.003 0.000 0.195 101 D C 2.087 178.388 176.300 0.002 0.000 0.997 101 D CA 1.398 55.399 54.000 0.000 0.000 0.840 101 D CB -0.317 40.483 40.800 -0.000 0.000 0.947 101 D HN 0.698 nan 8.370 nan 0.000 0.452 102 R N 0.855 121.357 120.500 0.003 0.000 2.091 102 R HA -0.155 4.184 4.340 -0.003 0.000 0.238 102 R C 1.889 178.192 176.300 0.005 0.000 1.136 102 R CA 1.463 57.565 56.100 0.004 0.000 0.959 102 R CB 0.016 30.318 30.300 0.004 0.000 0.856 102 R HN 0.260 nan 8.270 nan 0.000 0.437 103 E N -0.138 120.064 120.200 0.004 0.000 2.106 103 E HA -0.137 4.211 4.350 -0.003 0.000 0.192 103 E C 1.989 178.592 176.600 0.004 0.000 0.984 103 E CA 0.967 57.370 56.400 0.005 0.000 0.806 103 E CB -0.096 29.607 29.700 0.005 0.000 0.750 103 E HN 0.469 nan 8.360 nan 0.000 0.458 104 A N 1.607 124.428 122.820 0.003 0.000 1.933 104 A HA -0.149 4.169 4.320 -0.003 0.000 0.218 104 A C 2.171 179.755 177.584 0.001 0.000 1.175 104 A CA 0.883 52.920 52.037 -0.000 0.000 0.628 104 A CB -0.563 18.436 19.000 -0.003 0.000 0.814 104 A HN 0.214 nan 8.150 nan 0.000 0.444 105 L N -0.718 120.507 121.223 0.003 0.000 2.027 105 L HA -0.180 4.158 4.340 -0.003 0.000 0.206 105 L C 2.652 179.528 176.870 0.010 0.000 1.074 105 L CA 2.144 56.987 54.840 0.005 0.000 0.745 105 L CB -0.381 41.682 42.059 0.006 0.000 0.898 105 L HN 0.685 nan 8.230 nan 0.000 0.433 106 E N 0.092 120.299 120.200 0.011 0.000 2.085 106 E HA -0.263 4.085 4.350 -0.003 0.000 0.194 106 E C 2.322 178.932 176.600 0.016 0.000 0.994 106 E CA 1.288 57.697 56.400 0.016 0.000 0.801 106 E CB -0.088 29.620 29.700 0.013 0.000 0.743 106 E HN 0.517 nan 8.360 nan 0.000 0.453 107 L N 0.267 121.496 121.223 0.011 0.000 2.056 107 L HA -0.141 4.197 4.340 -0.003 0.000 0.207 107 L C 2.684 179.560 176.870 0.010 0.000 1.078 107 L CA 0.976 55.822 54.840 0.010 0.000 0.749 107 L CB -0.457 41.605 42.059 0.004 0.000 0.901 107 L HN 0.248 nan 8.230 nan 0.000 0.433 108 A N 0.140 122.964 122.820 0.007 0.000 1.902 108 A HA -0.172 4.146 4.320 -0.003 0.000 0.217 108 A C 2.229 179.821 177.584 0.013 0.000 1.181 108 A CA 1.419 53.459 52.037 0.006 0.000 0.623 108 A CB -0.654 18.346 19.000 0.001 0.000 0.818 108 A HN 0.350 nan 8.150 nan 0.000 0.443 109 L N -0.693 120.541 121.223 0.019 0.000 2.056 109 L HA -0.149 4.189 4.340 -0.003 0.000 0.207 109 L C 2.533 179.427 176.870 0.039 0.000 1.078 109 L CA 1.042 55.899 54.840 0.028 0.000 0.749 109 L CB -0.557 41.525 42.059 0.037 0.000 0.901 109 L HN 0.240 nan 8.230 nan 0.000 0.433 110 V N 0.706 120.644 119.914 0.040 0.000 2.343 110 V HA -0.278 3.841 4.120 -0.003 0.000 0.247 110 V C 2.520 178.637 176.094 0.037 0.000 1.051 110 V CA 2.163 64.491 62.300 0.047 0.000 1.036 110 V CB -0.684 31.160 31.823 0.036 0.000 0.654 110 V HN 0.655 nan 8.190 nan 0.000 0.451 111 E N 0.260 120.474 120.200 0.024 0.000 2.150 111 E HA -0.248 4.101 4.350 -0.003 0.000 0.193 111 E C 2.065 178.676 176.600 0.019 0.000 0.985 111 E CA 1.538 57.949 56.400 0.019 0.000 0.814 111 E CB -0.478 29.230 29.700 0.012 0.000 0.752 111 E HN 0.596 nan 8.360 nan 0.000 0.466 112 N N 1.024 119.735 118.700 0.017 0.000 2.142 112 N HA -0.090 4.649 4.740 -0.003 0.000 0.186 112 N C 1.863 177.380 175.510 0.010 0.000 1.023 112 N CA 0.936 53.993 53.050 0.011 0.000 0.852 112 N CB -0.049 38.441 38.487 0.006 0.000 0.998 112 N HN 0.271 nan 8.380 nan 0.000 0.424 113 L N 0.830 122.067 121.223 0.024 0.000 2.549 113 L HA -0.079 4.260 4.340 -0.003 0.000 0.229 113 L C 2.022 178.917 176.870 0.043 0.000 1.158 113 L CA 0.629 55.488 54.840 0.033 0.000 0.842 113 L CB -0.063 42.055 42.059 0.100 0.000 0.952 113 L HN 0.185 nan 8.230 nan 0.000 0.452 114 Q N -0.636 119.185 119.800 0.034 0.000 2.391 114 Q HA 0.086 4.424 4.340 -0.003 0.000 0.211 114 Q C 0.416 176.428 176.000 0.019 0.000 0.908 114 Q CA -0.114 55.707 55.803 0.031 0.000 0.920 114 Q CB 0.412 29.166 28.738 0.027 0.000 1.056 114 Q HN 0.444 nan 8.270 nan 0.000 0.523 115 R N 1.357 121.865 120.500 0.014 0.000 2.698 115 R HA -0.019 4.320 4.340 -0.003 0.000 0.266 115 R C 0.768 177.071 176.300 0.006 0.000 1.026 115 R CA 0.069 56.175 56.100 0.009 0.000 1.102 115 R CB 0.344 30.648 30.300 0.007 0.000 0.978 115 R HN 0.106 nan 8.270 nan 0.000 0.436 116 E N 1.323 121.526 120.200 0.005 0.000 2.516 116 E HA -0.121 4.227 4.350 -0.003 0.000 0.199 116 E C 0.343 176.944 176.600 0.001 0.000 1.069 116 E CA 0.673 57.074 56.400 0.002 0.000 0.876 116 E CB 0.123 29.823 29.700 0.000 0.000 0.843 116 E HN 0.469 nan 8.360 nan 0.000 0.530 117 D N 0.219 120.620 120.400 0.001 0.000 2.234 117 D HA -0.007 4.631 4.640 -0.003 0.000 0.205 117 D C 0.737 177.034 176.300 -0.005 0.000 0.962 117 D CA 0.109 54.110 54.000 0.001 0.000 0.855 117 D CB 0.166 40.968 40.800 0.005 0.000 0.951 117 D HN 0.142 nan 8.370 nan 0.000 0.500 118 L N 1.874 123.089 121.223 -0.012 0.000 2.628 118 L HA -0.050 4.288 4.340 -0.003 0.000 0.274 118 L C 0.734 177.587 176.870 -0.028 0.000 1.209 118 L CA 0.097 54.921 54.840 -0.027 0.000 0.930 118 L CB 0.235 42.273 42.059 -0.036 0.000 1.183 118 L HN 0.045 nan 8.230 nan 0.000 0.492 119 S N 5.445 121.125 115.700 -0.034 0.000 2.646 119 S HA 0.409 4.877 4.470 -0.003 0.000 0.276 119 S C -1.496 173.075 174.600 -0.049 0.000 1.222 119 S CA -1.299 56.884 58.200 -0.029 0.000 1.014 119 S CB 1.470 64.656 63.200 -0.023 0.000 0.991 119 S HN 0.512 nan 8.310 nan 0.000 0.533 120 P HA -0.042 nan 4.420 nan 0.000 0.222 120 P C 1.381 178.636 177.300 -0.074 0.000 1.147 120 P CA 0.531 63.599 63.100 -0.054 0.000 0.790 120 P CB -0.162 31.524 31.700 -0.024 0.000 0.780 121 V N 0.971 120.851 119.914 -0.056 0.000 2.379 121 V HA -0.167 3.951 4.120 -0.003 0.000 0.245 121 V C 2.541 178.585 176.094 -0.083 0.000 1.044 121 V CA 1.724 63.991 62.300 -0.056 0.000 1.036 121 V CB -1.193 30.611 31.823 -0.033 0.000 0.664 121 V HN 0.132 nan 8.190 nan 0.000 0.453 122 E N 0.016 120.167 120.200 -0.082 0.000 2.106 122 E HA -0.255 4.094 4.350 -0.003 0.000 0.192 122 E C 2.215 178.714 176.600 -0.169 0.000 0.984 122 E CA 1.213 57.557 56.400 -0.094 0.000 0.806 122 E CB -0.100 29.559 29.700 -0.068 0.000 0.750 122 E HN 0.686 nan 8.360 nan 0.000 0.458 123 E N 0.923 120.989 120.200 -0.223 0.000 2.058 123 E HA -0.235 4.113 4.350 -0.003 0.000 0.194 123 E C 2.085 178.279 176.600 -0.677 0.000 0.997 123 E CA 1.130 57.266 56.400 -0.441 0.000 0.801 123 E CB -0.067 29.412 29.700 -0.368 0.000 0.746 123 E HN 0.214 nan 8.360 nan 0.000 0.450 124 A N 1.287 123.878 122.820 -0.381 0.000 1.902 124 A HA -0.181 4.138 4.320 -0.003 0.000 0.217 124 A C 2.164 179.664 177.584 -0.140 0.000 1.181 124 A CA 1.524 53.420 52.037 -0.236 0.000 0.623 124 A CB -0.486 18.464 19.000 -0.085 0.000 0.818 124 A HN 0.204 nan 8.150 nan 0.000 0.443 125 R N -0.839 119.591 120.500 -0.116 0.000 2.096 125 R HA -0.096 4.242 4.340 -0.003 0.000 0.235 125 R C 2.360 178.635 176.300 -0.042 0.000 1.127 125 R CA 1.059 57.126 56.100 -0.055 0.000 0.968 125 R CB -0.586 29.686 30.300 -0.046 0.000 0.861 125 R HN 0.538 nan 8.270 nan 0.000 0.440 126 G N 0.227 108.968 108.800 -0.099 0.000 2.421 126 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.216 126 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.216 126 G C 1.227 176.189 174.900 0.104 0.000 1.171 126 G CA 0.517 45.599 45.100 -0.031 0.000 0.775 126 G HN 0.347 nan 8.290 nan 0.000 0.543 127 Y N 0.337 120.639 120.300 0.004 0.000 2.165 127 Y HA -0.222 4.327 4.550 -0.003 0.000 0.286 127 Y C 3.151 179.053 175.900 0.003 0.000 1.155 127 Y CA 1.186 59.288 58.100 0.003 0.000 1.164 127 Y CB -0.146 38.316 38.460 0.004 0.000 0.978 127 Y HN 0.249 nan 8.280 nan 0.000 0.513 128 Q N 0.656 120.553 119.800 0.163 0.000 2.124 128 Q HA -0.214 4.124 4.340 -0.003 0.000 0.202 128 Q C 2.378 178.417 176.000 0.065 0.000 0.977 128 Q CA 1.364 57.221 55.803 0.090 0.000 0.850 128 Q CB -0.191 28.580 28.738 0.055 0.000 0.901 128 Q HN 0.478 nan 8.270 nan 0.000 0.429 129 A N 0.597 123.452 122.820 0.059 0.000 1.930 129 A HA -0.131 4.187 4.320 -0.003 0.000 0.217 129 A C 2.016 179.628 177.584 0.047 0.000 1.175 129 A CA 1.001 53.064 52.037 0.043 0.000 0.627 129 A CB -0.589 18.430 19.000 0.033 0.000 0.815 129 A HN 0.440 nan 8.150 nan 0.000 0.443 130 L N -0.598 120.665 121.223 0.068 0.000 2.093 130 L HA -0.157 4.182 4.340 -0.003 0.000 0.208 130 L C 2.512 179.404 176.870 0.037 0.000 1.085 130 L CA 0.858 55.731 54.840 0.054 0.000 0.755 130 L CB -0.463 41.638 42.059 0.070 0.000 0.904 130 L HN 0.384 nan 8.230 nan 0.000 0.435 131 L N -0.553 120.696 121.223 0.043 0.000 2.056 131 L HA -0.203 4.135 4.340 -0.003 0.000 0.207 131 L C 2.380 179.263 176.870 0.022 0.000 1.078 131 L CA 1.306 56.162 54.840 0.027 0.000 0.749 131 L CB -0.491 41.588 42.059 0.033 0.000 0.901 131 L HN 0.280 nan 8.230 nan 0.000 0.433 132 E N -0.280 119.935 120.200 0.026 0.000 2.333 132 E HA -0.189 4.160 4.350 -0.003 0.000 0.198 132 E C 1.980 178.589 176.600 0.015 0.000 1.007 132 E CA 0.911 57.323 56.400 0.019 0.000 0.845 132 E CB -0.026 29.686 29.700 0.020 0.000 0.766 132 E HN 0.507 nan 8.360 nan 0.000 0.507 133 M N -1.057 118.553 119.600 0.017 0.000 2.561 133 M HA 0.105 4.584 4.480 -0.003 0.000 0.238 133 M C 1.087 177.393 176.300 0.009 0.000 1.131 133 M CA 0.542 55.850 55.300 0.013 0.000 1.046 133 M CB 0.930 33.539 32.600 0.015 0.000 1.532 133 M HN 0.303 nan 8.290 nan 0.000 0.497 134 G N 0.304 109.110 108.800 0.009 0.000 2.201 134 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.212 134 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.212 134 G C -0.110 174.792 174.900 0.002 0.000 0.994 134 G CA -0.590 44.513 45.100 0.005 0.000 0.644 134 G HN 0.250 nan 8.290 nan 0.000 0.508 135 L N 1.891 123.116 121.223 0.003 0.000 2.472 135 L HA 0.620 4.959 4.340 -0.003 0.000 0.260 135 L C 1.140 178.005 176.870 -0.009 0.000 1.209 135 L CA 0.513 55.350 54.840 -0.004 0.000 0.817 135 L CB 0.730 42.786 42.059 -0.005 0.000 1.106 135 L HN 0.182 nan 8.230 nan 0.000 0.479 136 T N -0.702 113.841 114.554 -0.019 0.000 2.952 136 T HA 0.219 4.568 4.350 -0.003 0.000 0.286 136 T C 0.886 175.559 174.700 -0.045 0.000 1.024 136 T CA -0.658 61.428 62.100 -0.024 0.000 1.029 136 T CB 1.334 70.188 68.868 -0.023 0.000 1.094 136 T HN 0.504 nan 8.240 nan 0.000 0.515 137 Q N 0.342 120.112 119.800 -0.051 0.000 2.181 137 Q HA -0.194 4.144 4.340 -0.003 0.000 0.205 137 Q C 1.765 177.705 176.000 -0.099 0.000 0.980 137 Q CA 1.589 57.339 55.803 -0.088 0.000 0.862 137 Q CB -0.109 28.587 28.738 -0.070 0.000 0.905 137 Q HN 0.624 nan 8.270 nan 0.000 0.429 138 E N 1.190 121.351 120.200 -0.065 0.000 2.031 138 E HA -0.191 4.158 4.350 -0.003 0.000 0.193 138 E C 1.803 178.366 176.600 -0.060 0.000 0.994 138 E CA 1.498 57.864 56.400 -0.058 0.000 0.800 138 E CB -0.093 29.584 29.700 -0.038 0.000 0.752 138 E HN 0.414 nan 8.360 nan 0.000 0.447 139 E N 0.328 120.498 120.200 -0.050 0.000 2.110 139 E HA -0.140 4.208 4.350 -0.003 0.000 0.193 139 E C 2.179 178.744 176.600 -0.058 0.000 0.988 139 E CA 1.180 57.554 56.400 -0.042 0.000 0.804 139 E CB -0.131 29.552 29.700 -0.029 0.000 0.745 139 E HN 0.043 nan 8.360 nan 0.000 0.458 140 V N 1.816 121.680 119.914 -0.083 0.000 2.261 140 V HA -0.307 3.812 4.120 -0.003 0.000 0.246 140 V C 2.456 178.446 176.094 -0.174 0.000 1.047 140 V CA 1.997 64.222 62.300 -0.124 0.000 1.015 140 V CB -0.849 30.865 31.823 -0.183 0.000 0.642 140 V HN 0.353 nan 8.190 nan 0.000 0.446 141 A N -0.154 122.549 122.820 -0.196 0.000 1.908 141 A HA -0.263 4.056 4.320 -0.003 0.000 0.218 141 A C 2.360 179.886 177.584 -0.097 0.000 1.181 141 A CA 2.123 54.053 52.037 -0.179 0.000 0.627 141 A CB -0.527 18.389 19.000 -0.141 0.000 0.818 141 A HN 0.535 nan 8.150 nan 0.000 0.445 142 R N -1.445 119.013 120.500 -0.071 0.000 2.070 142 R HA -0.071 4.267 4.340 -0.003 0.000 0.232 142 R C 2.386 178.668 176.300 -0.031 0.000 1.138 142 R CA 1.233 57.308 56.100 -0.042 0.000 0.936 142 R CB -0.361 29.919 30.300 -0.033 0.000 0.839 142 R HN 0.239 nan 8.270 nan 0.000 0.429 143 R N 1.062 121.544 120.500 -0.031 0.000 2.211 143 R HA -0.106 4.232 4.340 -0.003 0.000 0.240 143 R C 1.885 178.185 176.300 -0.000 0.000 1.144 143 R CA 1.466 57.558 56.100 -0.012 0.000 0.992 143 R CB -0.249 30.047 30.300 -0.007 0.000 0.869 143 R HN 0.359 nan 8.270 nan 0.000 0.462 144 V N -4.832 115.076 119.914 -0.010 0.000 3.605 144 V HA 0.407 4.525 4.120 -0.003 0.000 0.284 144 V C 0.872 176.974 176.094 0.014 0.000 1.386 144 V CA 0.490 62.803 62.300 0.021 0.000 1.053 144 V CB 0.276 32.136 31.823 0.062 0.000 0.857 144 V HN 0.229 nan 8.190 nan 0.000 0.436 145 G N 1.031 109.826 108.800 -0.009 0.000 2.326 145 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.286 145 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.286 145 G C -0.203 174.694 174.900 -0.005 0.000 1.096 145 G CA 0.644 45.741 45.100 -0.006 0.000 1.003 145 G HN 0.724 nan 8.290 nan 0.000 0.503 146 K N -0.871 119.514 120.400 -0.025 0.000 2.509 146 K HA 0.783 5.102 4.320 -0.003 0.000 0.266 146 K C 0.304 176.878 176.600 -0.044 0.000 0.987 146 K CA -0.507 55.767 56.287 -0.022 0.000 0.868 146 K CB 1.874 34.372 32.500 -0.004 0.000 1.421 146 K HN 0.742 nan 8.250 nan 0.000 0.444 147 A N 0.890 123.693 122.820 -0.029 0.000 2.386 147 A HA 0.124 4.443 4.320 -0.003 0.000 0.248 147 A C 1.145 178.697 177.584 -0.053 0.000 1.082 147 A CA 0.055 52.073 52.037 -0.033 0.000 0.789 147 A CB 0.416 19.407 19.000 -0.016 0.000 1.025 147 A HN 0.902 nan 8.150 nan 0.000 0.490 148 R N 0.869 121.338 120.500 -0.052 0.000 2.105 148 R HA -0.159 4.180 4.340 -0.003 0.000 0.239 148 R C 2.176 178.449 176.300 -0.045 0.000 1.135 148 R CA 2.155 58.217 56.100 -0.063 0.000 0.967 148 R CB -0.282 29.990 30.300 -0.046 0.000 0.861 148 R HN 0.934 nan 8.270 nan 0.000 0.442 149 S N -0.877 114.809 115.700 -0.023 0.000 2.399 149 S HA -0.101 4.367 4.470 -0.003 0.000 0.231 149 S C 1.843 176.448 174.600 0.007 0.000 1.022 149 S CA 1.616 59.812 58.200 -0.006 0.000 0.983 149 S CB -0.392 62.807 63.200 -0.002 0.000 0.803 149 S HN 0.305 nan 8.310 nan 0.000 0.480 150 T N 2.172 116.729 114.554 0.006 0.000 2.788 150 T HA 0.005 4.353 4.350 -0.003 0.000 0.268 150 T C 1.870 176.619 174.700 0.081 0.000 1.044 150 T CA 1.380 63.505 62.100 0.041 0.000 1.139 150 T CB -0.494 68.399 68.868 0.042 0.000 0.867 150 T HN 0.307 nan 8.240 nan 0.000 0.454 151 V N 1.587 121.495 119.914 -0.011 0.000 2.358 151 V HA -0.110 4.008 4.120 -0.003 0.000 0.246 151 V C 2.875 179.016 176.094 0.078 0.000 1.047 151 V CA 1.600 63.869 62.300 -0.051 0.000 1.035 151 V CB -1.161 30.456 31.823 -0.344 0.000 0.658 151 V HN 0.505 nan 8.190 nan 0.000 0.452 152 A N 0.384 123.220 122.820 0.026 0.000 1.902 152 A HA -0.254 4.064 4.320 -0.003 0.000 0.217 152 A C 2.025 179.643 177.584 0.058 0.000 1.181 152 A CA 2.339 54.398 52.037 0.037 0.000 0.623 152 A CB -0.781 18.228 19.000 0.014 0.000 0.818 152 A HN 0.594 nan 8.150 nan 0.000 0.443 153 N N 0.097 118.832 118.700 0.058 0.000 2.188 153 N HA -0.023 4.715 4.740 -0.003 0.000 0.184 153 N C 1.785 177.337 175.510 0.070 0.000 1.018 153 N CA 1.471 54.553 53.050 0.055 0.000 0.858 153 N CB -0.338 38.176 38.487 0.045 0.000 0.989 153 N HN 0.467 nan 8.380 nan 0.000 0.426 154 A N 0.518 123.407 122.820 0.115 0.000 1.898 154 A HA -0.037 4.281 4.320 -0.003 0.000 0.216 154 A C 2.123 179.756 177.584 0.082 0.000 1.181 154 A CA 0.885 52.984 52.037 0.103 0.000 0.620 154 A CB -0.757 18.342 19.000 0.165 0.000 0.819 154 A HN 0.227 nan 8.150 nan 0.000 0.442 155 L N -0.952 120.344 121.223 0.122 0.000 2.079 155 L HA -0.226 4.112 4.340 -0.003 0.000 0.210 155 L C 2.780 179.681 176.870 0.051 0.000 1.081 155 L CA 1.462 56.355 54.840 0.088 0.000 0.752 155 L CB -0.477 41.639 42.059 0.096 0.000 0.896 155 L HN 0.362 nan 8.230 nan 0.000 0.433 156 R N -0.056 120.473 120.500 0.047 0.000 2.127 156 R HA -0.159 4.179 4.340 -0.003 0.000 0.238 156 R C 2.255 178.571 176.300 0.028 0.000 1.134 156 R CA 1.119 57.239 56.100 0.034 0.000 0.975 156 R CB -0.397 29.922 30.300 0.032 0.000 0.865 156 R HN 0.352 nan 8.270 nan 0.000 0.447 157 L N 0.566 121.804 121.223 0.025 0.000 2.127 157 L HA -0.197 4.141 4.340 -0.003 0.000 0.211 157 L C 2.005 178.883 176.870 0.014 0.000 1.089 157 L CA 1.052 55.902 54.840 0.017 0.000 0.757 157 L CB -0.411 41.653 42.059 0.008 0.000 0.899 157 L HN 0.245 nan 8.230 nan 0.000 0.434 158 L N 0.174 121.405 121.223 0.014 0.000 2.549 158 L HA -0.174 4.165 4.340 -0.003 0.000 0.230 158 L C 2.212 179.091 176.870 0.014 0.000 1.162 158 L CA 0.674 55.521 54.840 0.012 0.000 0.834 158 L CB -0.474 41.594 42.059 0.014 0.000 0.947 158 L HN 0.537 nan 8.230 nan 0.000 0.452 159 Q N -0.415 119.396 119.800 0.018 0.000 2.280 159 Q HA 0.188 4.527 4.340 -0.003 0.000 0.201 159 Q C 0.526 176.537 176.000 0.019 0.000 0.890 159 Q CA -0.057 55.757 55.803 0.018 0.000 0.947 159 Q CB 0.254 29.004 28.738 0.020 0.000 1.081 159 Q HN 0.440 nan 8.270 nan 0.000 0.502 160 L N 3.131 124.364 121.223 0.017 0.000 2.418 160 L HA 0.379 4.718 4.340 -0.003 0.000 0.265 160 L C -1.911 174.968 176.870 0.015 0.000 1.143 160 L CA -2.297 52.554 54.840 0.018 0.000 0.809 160 L CB 0.462 42.531 42.059 0.017 0.000 1.124 160 L HN 0.034 nan 8.230 nan 0.000 0.456 161 P HA 0.114 nan 4.420 nan 0.000 0.271 161 P C -2.359 174.946 177.300 0.008 0.000 1.218 161 P CA -1.355 61.753 63.100 0.014 0.000 0.780 161 P CB 0.309 32.019 31.700 0.018 0.000 0.901 162 P HA -0.244 nan 4.420 nan 0.000 0.217 162 P C 1.569 178.868 177.300 -0.001 0.000 1.158 162 P CA 1.852 64.954 63.100 0.002 0.000 0.887 162 P CB -0.150 31.552 31.700 0.002 0.000 0.792 163 E N -0.251 119.948 120.200 -0.001 0.000 2.153 163 E HA -0.164 4.185 4.350 -0.003 0.000 0.194 163 E C 1.930 178.523 176.600 -0.011 0.000 0.988 163 E CA 1.666 58.062 56.400 -0.007 0.000 0.811 163 E CB -1.234 28.462 29.700 -0.007 0.000 0.746 163 E HN 0.215 nan 8.360 nan 0.000 0.466 164 A N 1.843 124.659 122.820 -0.007 0.000 1.929 164 A HA 0.008 4.326 4.320 -0.003 0.000 0.216 164 A C 2.453 180.034 177.584 -0.005 0.000 1.176 164 A CA 0.809 52.841 52.037 -0.008 0.000 0.628 164 A CB -0.617 18.383 19.000 0.001 0.000 0.816 164 A HN 0.201 nan 8.150 nan 0.000 0.444 165 L N -0.644 120.578 121.223 -0.002 0.000 2.141 165 L HA -0.133 4.206 4.340 -0.003 0.000 0.209 165 L C 2.569 179.435 176.870 -0.007 0.000 1.094 165 L CA 0.986 55.824 54.840 -0.003 0.000 0.763 165 L CB -0.477 41.580 42.059 -0.004 0.000 0.908 165 L HN 0.335 nan 8.230 nan 0.000 0.437 166 E N 0.403 120.598 120.200 -0.008 0.000 2.072 166 E HA -0.165 4.183 4.350 -0.003 0.000 0.191 166 E C 2.306 178.898 176.600 -0.012 0.000 0.985 166 E CA 1.336 57.730 56.400 -0.010 0.000 0.801 166 E CB -0.097 29.596 29.700 -0.010 0.000 0.750 166 E HN 0.433 nan 8.360 nan 0.000 0.452 167 A N 1.224 124.034 122.820 -0.017 0.000 1.972 167 A HA -0.114 4.205 4.320 -0.003 0.000 0.219 167 A C 2.270 179.844 177.584 -0.015 0.000 1.169 167 A CA 0.831 52.853 52.037 -0.024 0.000 0.635 167 A CB -0.537 18.440 19.000 -0.040 0.000 0.810 167 A HN 0.231 nan 8.150 nan 0.000 0.446 168 L N -0.533 120.686 121.223 -0.006 0.000 2.044 168 L HA -0.137 4.202 4.340 -0.003 0.000 0.205 168 L C 2.539 179.411 176.870 0.002 0.000 1.075 168 L CA 1.543 56.386 54.840 0.005 0.000 0.747 168 L CB -0.401 41.663 42.059 0.008 0.000 0.903 168 L HN 0.480 nan 8.230 nan 0.000 0.435 169 E N -0.176 120.022 120.200 -0.004 0.000 2.153 169 E HA -0.237 4.111 4.350 -0.003 0.000 0.194 169 E C 2.053 178.652 176.600 -0.002 0.000 0.988 169 E CA 0.877 57.275 56.400 -0.004 0.000 0.811 169 E CB -0.093 29.602 29.700 -0.007 0.000 0.746 169 E HN 0.515 nan 8.360 nan 0.000 0.466 170 R N -0.274 120.224 120.500 -0.004 0.000 2.280 170 R HA -0.014 4.324 4.340 -0.003 0.000 0.207 170 R C 1.280 177.579 176.300 -0.001 0.000 1.043 170 R CA 0.595 56.692 56.100 -0.004 0.000 1.006 170 R CB 0.105 30.399 30.300 -0.010 0.000 0.885 170 R HN 0.288 nan 8.270 nan 0.000 0.467 171 G N 1.213 110.014 108.800 0.001 0.000 2.148 171 G HA2 -0.308 3.651 3.960 -0.003 0.000 0.254 171 G HA3 -0.308 3.651 3.960 -0.003 0.000 0.254 171 G C 0.516 175.418 174.900 0.003 0.000 0.981 171 G CA 0.535 45.639 45.100 0.008 0.000 0.670 171 G HN 0.441 nan 8.290 nan 0.000 0.528 172 E N -0.505 119.688 120.200 -0.012 0.000 2.285 172 E HA 0.193 4.542 4.350 -0.003 0.000 0.194 172 E C 1.559 178.127 176.600 -0.054 0.000 0.997 172 E CA 1.129 57.509 56.400 -0.034 0.000 0.845 172 E CB 0.119 29.791 29.700 -0.048 0.000 0.782 172 E HN 0.907 nan 8.360 nan 0.000 0.491 173 I N -2.846 117.710 120.570 -0.024 0.000 3.174 173 I HA 0.432 4.600 4.170 -0.003 0.000 0.313 173 I C -0.051 176.162 176.117 0.160 0.000 1.155 173 I CA -1.145 60.163 61.300 0.013 0.000 0.977 173 I CB 2.214 40.159 38.000 -0.090 0.000 1.248 173 I HN -0.253 nan 8.210 nan 0.000 0.453 174 T N -0.244 114.531 114.554 0.369 0.000 2.923 174 T HA 0.638 4.987 4.350 -0.003 0.000 0.281 174 T C 1.053 175.804 174.700 0.085 0.000 0.995 174 T CA -0.139 62.050 62.100 0.148 0.000 0.985 174 T CB 1.635 70.529 68.868 0.043 0.000 1.114 174 T HN 0.870 nan 8.240 nan 0.000 0.548 175 A N 0.328 123.164 122.820 0.027 0.000 1.972 175 A HA 0.170 4.488 4.320 -0.003 0.000 0.219 175 A C 2.358 179.941 177.584 -0.001 0.000 1.169 175 A CA 1.816 53.862 52.037 0.015 0.000 0.635 175 A CB -1.665 17.338 19.000 0.004 0.000 0.810 175 A HN 1.091 nan 8.150 nan 0.000 0.446 176 G N -1.452 107.316 108.800 -0.053 0.000 2.402 176 G HA2 -0.224 3.735 3.960 -0.003 0.000 0.216 176 G HA3 -0.224 3.735 3.960 -0.003 0.000 0.216 176 G C 1.495 176.338 174.900 -0.094 0.000 1.162 176 G CA 0.992 46.030 45.100 -0.104 0.000 0.777 176 G HN 0.654 nan 8.290 nan 0.000 0.539 177 H N 0.845 119.910 119.070 -0.009 0.000 2.387 177 H HA 0.005 4.560 4.556 -0.003 0.000 0.299 177 H C 2.935 178.256 175.328 -0.010 0.000 1.090 177 H CA 1.241 57.281 56.048 -0.014 0.000 1.332 177 H CB -0.403 29.346 29.762 -0.022 0.000 1.386 177 H HN 0.387 nan 8.280 nan 0.000 0.516 178 A N 1.472 124.363 122.820 0.119 0.000 1.877 178 A HA -0.177 4.142 4.320 -0.003 0.000 0.216 178 A C 2.517 180.128 177.584 0.045 0.000 1.186 178 A CA 1.310 53.386 52.037 0.065 0.000 0.620 178 A CB -0.381 18.647 19.000 0.046 0.000 0.822 178 A HN 0.323 nan 8.150 nan 0.000 0.443 179 R N -0.487 120.031 120.500 0.032 0.000 2.096 179 R HA -0.080 4.259 4.340 -0.003 0.000 0.235 179 R C 2.425 178.741 176.300 0.027 0.000 1.127 179 R CA 1.149 57.262 56.100 0.022 0.000 0.968 179 R CB -0.464 29.842 30.300 0.009 0.000 0.861 179 R HN 0.520 nan 8.270 nan 0.000 0.440 180 A N 1.331 124.170 122.820 0.032 0.000 1.898 180 A HA -0.093 4.225 4.320 -0.003 0.000 0.216 180 A C 2.168 179.782 177.584 0.050 0.000 1.181 180 A CA 1.013 53.074 52.037 0.040 0.000 0.620 180 A CB -0.457 18.572 19.000 0.049 0.000 0.819 180 A HN 0.168 nan 8.150 nan 0.000 0.442 181 L N -0.609 120.646 121.223 0.054 0.000 2.191 181 L HA -0.131 4.208 4.340 -0.003 0.000 0.212 181 L C 2.290 179.189 176.870 0.048 0.000 1.103 181 L CA 0.706 55.577 54.840 0.051 0.000 0.769 181 L CB -0.443 41.641 42.059 0.041 0.000 0.908 181 L HN 0.365 nan 8.230 nan 0.000 0.438 182 L N -0.905 120.342 121.223 0.041 0.000 2.362 182 L HA -0.145 4.194 4.340 -0.003 0.000 0.219 182 L C 2.360 179.252 176.870 0.036 0.000 1.134 182 L CA 0.838 55.699 54.840 0.036 0.000 0.807 182 L CB -0.197 41.880 42.059 0.030 0.000 0.927 182 L HN 0.366 nan 8.230 nan 0.000 0.447 183 M N -0.870 118.753 119.600 0.039 0.000 2.558 183 M HA 0.050 4.528 4.480 -0.003 0.000 0.255 183 M C 0.584 176.912 176.300 0.047 0.000 1.113 183 M CA 0.576 55.899 55.300 0.038 0.000 1.097 183 M CB 0.181 32.803 32.600 0.036 0.000 1.426 183 M HN 0.116 nan 8.290 nan 0.000 0.488 184 L N 0.776 122.035 121.223 0.059 0.000 2.439 184 L HA 0.172 4.511 4.340 -0.003 0.000 0.261 184 L C 0.735 177.640 176.870 0.059 0.000 1.153 184 L CA -0.674 54.210 54.840 0.074 0.000 0.808 184 L CB 0.475 42.599 42.059 0.109 0.000 1.126 184 L HN 0.040 nan 8.230 nan 0.000 0.460 185 E N 1.985 122.218 120.200 0.054 0.000 2.392 185 E HA 0.028 4.376 4.350 -0.003 0.000 0.264 185 E C -1.617 175.011 176.600 0.046 0.000 1.024 185 E CA -1.549 54.874 56.400 0.039 0.000 0.903 185 E CB 0.601 30.317 29.700 0.026 0.000 0.963 185 E HN 0.325 nan 8.360 nan 0.000 0.432 186 P HA -0.247 nan 4.420 nan 0.000 0.217 186 P C 0.982 178.309 177.300 0.044 0.000 1.158 186 P CA 1.691 64.813 63.100 0.037 0.000 0.887 186 P CB 0.172 31.888 31.700 0.027 0.000 0.792 187 E N -1.117 119.105 120.200 0.037 0.000 2.516 187 E HA -0.128 4.221 4.350 -0.003 0.000 0.199 187 E C 0.297 176.933 176.600 0.060 0.000 1.069 187 E CA 0.990 57.413 56.400 0.038 0.000 0.876 187 E CB -0.726 28.985 29.700 0.018 0.000 0.843 187 E HN 0.308 nan 8.360 nan 0.000 0.530 188 D N 0.546 120.998 120.400 0.086 0.000 2.469 188 D HA 0.137 4.775 4.640 -0.003 0.000 0.213 188 D C 1.542 177.977 176.300 0.224 0.000 1.135 188 D CA -0.166 53.927 54.000 0.156 0.000 0.834 188 D CB 0.186 41.064 40.800 0.130 0.000 1.009 188 D HN 0.137 nan 8.370 nan 0.000 0.507 189 R N 0.331 120.914 120.500 0.138 0.000 2.081 189 R HA 0.038 4.376 4.340 -0.003 0.000 0.235 189 R C 2.187 178.540 176.300 0.089 0.000 1.131 189 R CA 0.716 56.880 56.100 0.106 0.000 0.960 189 R CB -0.086 30.254 30.300 0.066 0.000 0.856 189 R HN 0.159 nan 8.270 nan 0.000 0.436 190 L N -0.897 120.385 121.223 0.098 0.000 2.017 190 L HA -0.200 4.139 4.340 -0.003 0.000 0.208 190 L C 2.384 179.302 176.870 0.079 0.000 1.073 190 L CA 1.285 56.167 54.840 0.069 0.000 0.745 190 L CB -0.517 41.585 42.059 0.072 0.000 0.894 190 L HN 0.345 nan 8.230 nan 0.000 0.432 191 W N 1.116 122.415 121.300 -0.002 0.000 2.318 191 W HA -0.186 4.473 4.660 -0.002 0.000 0.313 191 W C 2.293 178.809 176.519 -0.004 0.000 1.221 191 W CA 1.877 59.220 57.345 -0.003 0.000 1.266 191 W CB -0.676 28.784 29.460 -0.001 0.000 1.150 191 W HN 0.085 nan 8.180 nan 0.000 0.496 192 G N 0.920 109.678 108.800 -0.070 0.000 2.442 192 G HA2 -0.301 3.658 3.960 -0.003 0.000 0.219 192 G HA3 -0.301 3.658 3.960 -0.003 0.000 0.219 192 G C 1.618 176.338 174.900 -0.300 0.000 1.141 192 G CA 1.054 45.976 45.100 -0.295 0.000 0.763 192 G HN 0.385 nan 8.290 nan 0.000 0.554 193 L N -0.051 121.070 121.223 -0.169 0.000 2.017 193 L HA -0.070 4.268 4.340 -0.003 0.000 0.208 193 L C 2.962 179.708 176.870 -0.207 0.000 1.073 193 L CA 1.719 56.468 54.840 -0.150 0.000 0.745 193 L CB -0.314 41.696 42.059 -0.082 0.000 0.894 193 L HN 0.237 nan 8.230 nan 0.000 0.432 194 K N -0.511 119.749 120.400 -0.232 0.000 2.032 194 K HA -0.202 4.117 4.320 -0.003 0.000 0.209 194 K C 1.942 178.363 176.600 -0.299 0.000 1.048 194 K CA 1.423 57.572 56.287 -0.230 0.000 0.927 194 K CB -0.115 32.264 32.500 -0.201 0.000 0.712 194 K HN 0.303 nan 8.250 nan 0.000 0.441 195 E N 0.941 120.846 120.200 -0.492 0.000 2.070 195 E HA -0.205 4.143 4.350 -0.003 0.000 0.197 195 E C 2.097 178.524 176.600 -0.288 0.000 1.004 195 E CA 1.231 57.354 56.400 -0.461 0.000 0.805 195 E CB -0.290 28.972 29.700 -0.730 0.000 0.744 195 E HN 0.361 nan 8.360 nan 0.000 0.451 196 I N 0.836 121.238 120.570 -0.280 0.000 2.179 196 I HA -0.293 3.875 4.170 -0.003 0.000 0.242 196 I C 2.556 178.540 176.117 -0.222 0.000 1.088 196 I CA 0.990 62.146 61.300 -0.241 0.000 1.357 196 I CB -0.342 37.481 38.000 -0.295 0.000 1.051 196 I HN 0.059 nan 8.210 nan 0.000 0.409 197 L N 0.199 121.299 121.223 -0.205 0.000 2.027 197 L HA -0.197 4.141 4.340 -0.003 0.000 0.206 197 L C 2.539 179.337 176.870 -0.120 0.000 1.074 197 L CA 1.518 56.264 54.840 -0.156 0.000 0.745 197 L CB -0.671 41.310 42.059 -0.131 0.000 0.898 197 L HN 0.247 nan 8.230 nan 0.000 0.433 198 E N 0.378 120.505 120.200 -0.122 0.000 2.110 198 E HA -0.208 4.141 4.350 -0.003 0.000 0.193 198 E C 1.707 178.261 176.600 -0.077 0.000 0.988 198 E CA 1.163 57.508 56.400 -0.091 0.000 0.804 198 E CB 0.075 29.719 29.700 -0.092 0.000 0.745 198 E HN 0.456 nan 8.360 nan 0.000 0.458 199 K N -0.758 119.587 120.400 -0.091 0.000 2.358 199 K HA 0.148 4.466 4.320 -0.003 0.000 0.197 199 K C 0.680 177.246 176.600 -0.056 0.000 1.025 199 K CA 0.399 56.646 56.287 -0.065 0.000 1.104 199 K CB 1.188 33.650 32.500 -0.064 0.000 0.855 199 K HN 0.158 nan 8.250 nan 0.000 0.531 200 G N 2.298 111.053 108.800 -0.074 0.000 2.273 200 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.280 200 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.280 200 G C -0.102 174.781 174.900 -0.029 0.000 1.047 200 G CA -0.243 44.822 45.100 -0.057 0.000 0.869 200 G HN 0.055 nan 8.290 nan 0.000 0.502 201 L N 1.071 122.268 121.223 -0.044 0.000 2.506 201 L HA 0.395 4.734 4.340 -0.003 0.000 0.281 201 L C 1.553 178.523 176.870 0.168 0.000 1.228 201 L CA 0.728 55.582 54.840 0.024 0.000 0.850 201 L CB 0.679 42.737 42.059 -0.002 0.000 1.110 201 L HN 0.639 nan 8.230 nan 0.000 0.496 202 S N 1.520 117.308 115.700 0.145 0.000 2.681 202 S HA 0.350 4.818 4.470 -0.003 0.000 0.270 202 S C 1.250 175.912 174.600 0.104 0.000 1.209 202 S CA -0.697 57.587 58.200 0.139 0.000 0.988 202 S CB 0.971 64.195 63.200 0.039 0.000 1.006 202 S HN 0.295 nan 8.310 nan 0.000 0.558 203 V N 1.470 121.283 119.914 -0.167 0.000 2.287 203 V HA -0.170 3.949 4.120 -0.003 0.000 0.248 203 V C 2.925 178.981 176.094 -0.063 0.000 1.053 203 V CA 2.338 64.487 62.300 -0.251 0.000 1.027 203 V CB -1.149 30.491 31.823 -0.305 0.000 0.646 203 V HN 0.948 nan 8.190 nan 0.000 0.447 204 R N 0.507 120.982 120.500 -0.041 0.000 2.096 204 R HA -0.258 4.080 4.340 -0.003 0.000 0.240 204 R C 2.441 178.747 176.300 0.011 0.000 1.139 204 R CA 2.320 58.413 56.100 -0.012 0.000 0.952 204 R CB -0.295 30.000 30.300 -0.009 0.000 0.854 204 R HN 0.794 nan 8.270 nan 0.000 0.436 205 Q N -0.881 118.933 119.800 0.024 0.000 2.297 205 Q HA -0.002 4.336 4.340 -0.003 0.000 0.204 205 Q C 1.824 177.848 176.000 0.041 0.000 0.962 205 Q CA 1.092 56.914 55.803 0.032 0.000 0.879 205 Q CB -0.057 28.699 28.738 0.030 0.000 0.947 205 Q HN 0.367 nan 8.270 nan 0.000 0.462 206 A N 1.913 124.771 122.820 0.062 0.000 1.968 206 A HA -0.162 4.157 4.320 -0.003 0.000 0.217 206 A C 1.834 179.451 177.584 0.055 0.000 1.169 206 A CA 1.158 53.239 52.037 0.073 0.000 0.638 206 A CB -0.242 18.858 19.000 0.167 0.000 0.812 206 A HN 0.424 nan 8.150 nan 0.000 0.446 207 E N -0.195 120.030 120.200 0.040 0.000 2.150 207 E HA -0.045 4.303 4.350 -0.003 0.000 0.193 207 E C 2.067 178.694 176.600 0.044 0.000 0.985 207 E CA 0.755 57.176 56.400 0.035 0.000 0.814 207 E CB -0.206 29.505 29.700 0.019 0.000 0.752 207 E HN 0.617 nan 8.360 nan 0.000 0.466 208 A N 0.904 123.750 122.820 0.044 0.000 2.168 208 A HA -0.050 4.268 4.320 -0.003 0.000 0.215 208 A C 2.021 179.651 177.584 0.077 0.000 1.152 208 A CA 0.426 52.494 52.037 0.051 0.000 0.716 208 A CB -0.388 18.638 19.000 0.043 0.000 0.794 208 A HN 0.150 nan 8.150 nan 0.000 0.465 209 L N -0.307 120.969 121.223 0.089 0.000 2.187 209 L HA -0.118 4.220 4.340 -0.003 0.000 0.213 209 L C 0.869 177.849 176.870 0.183 0.000 1.100 209 L CA 0.465 55.397 54.840 0.153 0.000 0.765 209 L CB -0.334 41.800 42.059 0.125 0.000 0.904 209 L HN 0.320 nan 8.230 nan 0.000 0.437 210 R N 2.349 122.921 120.500 0.119 0.000 2.458 210 R HA 0.074 4.413 4.340 -0.003 0.000 0.303 210 R C -0.168 176.177 176.300 0.075 0.000 1.013 210 R CA 0.501 56.659 56.100 0.095 0.000 1.026 210 R CB -0.022 30.317 30.300 0.065 0.000 0.948 210 R HN 0.366 nan 8.270 nan 0.000 0.417 211 E N -0.487 119.748 120.200 0.059 0.000 2.470 211 E HA 0.547 4.896 4.350 -0.003 0.000 0.287 211 E C -1.282 175.314 176.600 -0.007 0.000 1.126 211 E CA -0.959 55.459 56.400 0.030 0.000 0.902 211 E CB 0.800 30.526 29.700 0.042 0.000 1.196 211 E HN 0.694 nan 8.360 nan 0.000 0.430 212 R N 0.000 120.489 120.500 -0.018 0.000 2.786 212 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 212 R CA 0.000 nan 56.100 nan 0.000 0.921 212 R CB 0.000 nan 30.300 nan 0.000 0.687 212 R HN 0.000 nan 8.270 nan 0.000 0.535