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_B 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 LAM 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 -0.002 0.000 1.235 23 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 24 V N 3.927 123.840 119.914 -0.002 0.000 3.046 24 V HA 0.705 4.825 4.120 -0.000 0.000 0.316 24 V C -0.347 175.746 176.094 -0.001 0.000 1.104 24 V CA -1.070 61.230 62.300 -0.001 0.000 1.006 24 V CB 2.764 34.586 31.823 -0.001 0.000 1.058 24 V HN 0.775 nan 8.190 nan 0.000 0.440 25 R N 2.820 123.320 120.500 -0.001 0.000 2.221 25 R HA 0.638 4.978 4.340 -0.000 0.000 0.327 25 R C -1.160 175.139 176.300 -0.001 0.000 1.033 25 R CA -0.204 55.896 56.100 -0.001 0.000 0.887 25 R CB 0.436 30.736 30.300 0.000 0.000 1.057 25 R HN 0.518 nan 8.270 nan 0.000 0.455 26 L N 4.521 125.743 121.223 -0.002 0.000 2.381 26 L HA 0.502 4.842 4.340 -0.000 0.000 0.268 26 L C -1.908 174.961 176.870 -0.002 0.000 0.997 26 L CA -2.173 52.666 54.840 -0.002 0.000 0.818 26 L CB 2.321 44.379 42.059 -0.003 0.000 1.310 26 L HN 0.347 nan 8.230 nan 0.000 0.416 27 P HA 0.081 nan 4.420 nan 0.000 0.276 27 P C 0.543 177.842 177.300 -0.002 0.000 1.230 27 P CA -0.574 62.525 63.100 -0.002 0.000 0.776 27 P CB 1.613 33.312 31.700 -0.002 0.000 0.888 28 L N 3.601 124.823 121.223 -0.002 0.000 2.079 28 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 28 L C 2.459 179.327 176.870 -0.003 0.000 1.081 28 L CA 2.140 56.978 54.840 -0.003 0.000 0.752 28 L CB -1.690 40.368 42.059 -0.003 0.000 0.896 28 L HN 0.562 nan 8.230 nan 0.000 0.433 29 A N -2.340 120.479 122.820 -0.003 0.000 2.125 29 A HA -0.133 4.186 4.320 -0.000 0.000 0.219 29 A C 2.299 179.881 177.584 -0.003 0.000 1.156 29 A CA 1.665 53.700 52.037 -0.003 0.000 0.671 29 A CB -0.484 18.514 19.000 -0.002 0.000 0.794 29 A HN 0.431 nan 8.150 nan 0.000 0.459 30 S N -0.866 114.832 115.700 -0.003 0.000 2.575 30 S HA 0.331 4.801 4.470 -0.000 0.000 0.215 30 S C 0.260 174.857 174.600 -0.004 0.000 0.966 30 S CA -0.042 58.156 58.200 -0.004 0.000 0.911 30 S CB -0.212 62.986 63.200 -0.003 0.000 0.780 30 S HN 0.456 nan 8.310 nan 0.000 0.514 31 I N 3.538 124.105 120.570 -0.005 0.000 2.411 31 I HA 0.315 4.485 4.170 -0.000 0.000 0.284 31 I C 0.203 176.317 176.117 -0.006 0.000 1.012 31 I CA -0.716 60.580 61.300 -0.006 0.000 1.119 31 I CB 1.176 39.173 38.000 -0.006 0.000 1.261 31 I HN 0.123 nan 8.210 nan 0.000 0.448 32 R N 6.937 127.433 120.500 -0.007 0.000 2.528 32 R HA 0.623 4.963 4.340 -0.000 0.000 0.271 32 R C -2.464 173.830 176.300 -0.010 0.000 1.056 32 R CA -1.409 54.686 56.100 -0.008 0.000 1.117 32 R CB -0.035 30.260 30.300 -0.008 0.000 1.085 32 R HN 0.257 nan 8.270 nan 0.000 0.530 33 P HA -0.024 nan 4.420 nan 0.000 0.270 33 P C -1.016 176.275 177.300 -0.015 0.000 1.223 33 P CA -0.269 62.824 63.100 -0.012 0.000 0.785 33 P CB 0.413 32.106 31.700 -0.013 0.000 0.923 34 N N 2.200 120.889 118.700 -0.017 0.000 2.431 34 N HA 0.033 4.773 4.740 -0.000 0.000 0.265 34 N C -1.052 174.443 175.510 -0.026 0.000 1.184 34 N CA -1.250 51.788 53.050 -0.021 0.000 0.943 34 N CB 0.525 38.999 38.487 -0.022 0.000 1.080 34 N HN 0.264 nan 8.380 nan 0.000 0.477 35 P HA -0.056 nan 4.420 nan 0.000 0.233 35 P C -0.578 176.697 177.300 -0.042 0.000 1.167 35 P CA 0.673 63.755 63.100 -0.030 0.000 0.770 35 P CB 0.287 31.972 31.700 -0.026 0.000 0.837 36 R N 1.120 121.593 120.500 -0.045 0.000 2.210 36 R HA 0.272 4.612 4.340 -0.000 0.000 0.338 36 R C 0.348 176.603 176.300 -0.075 0.000 1.062 36 R CA -0.049 56.013 56.100 -0.063 0.000 0.902 36 R CB 0.458 30.725 30.300 -0.055 0.000 1.050 36 R HN 0.035 nan 8.270 nan 0.000 0.461 37 Q N 3.712 123.450 119.800 -0.103 0.000 2.928 37 Q HA 0.135 4.475 4.340 -0.000 0.000 0.353 37 Q C -1.857 174.028 176.000 -0.191 0.000 0.870 37 Q CA -1.640 54.097 55.803 -0.110 0.000 0.963 37 Q CB 1.378 30.068 28.738 -0.080 0.000 1.419 37 Q HN 0.467 nan 8.270 nan 0.000 0.396 38 P HA -0.276 nan 4.420 nan 0.000 0.218 38 P C 1.275 178.206 177.300 -0.615 0.000 1.154 38 P CA 1.364 64.114 63.100 -0.584 0.000 0.872 38 P CB 0.405 31.824 31.700 -0.469 0.000 0.790 39 R N 0.946 121.319 120.500 -0.211 0.000 2.083 39 R HA -0.134 4.206 4.340 -0.000 0.000 0.237 39 R C 2.370 178.658 176.300 -0.019 0.000 1.137 39 R CA 1.982 58.075 56.100 -0.011 0.000 0.951 39 R CB -0.688 29.628 30.300 0.025 0.000 0.851 39 R HN 0.116 nan 8.270 nan 0.000 0.434 40 K N -0.681 119.678 120.400 -0.069 0.000 2.097 40 K HA -0.096 4.224 4.320 -0.000 0.000 0.205 40 K C 2.276 178.845 176.600 -0.051 0.000 1.050 40 K CA 1.217 57.480 56.287 -0.040 0.000 0.938 40 K CB -0.111 32.363 32.500 -0.045 0.000 0.718 40 K HN -0.021 nan 8.250 nan 0.000 0.442 41 R N 0.698 121.110 120.500 -0.147 0.000 2.081 41 R HA -0.024 4.316 4.340 -0.000 0.000 0.235 41 R C 1.888 178.179 176.300 -0.015 0.000 1.131 41 R CA 1.497 57.511 56.100 -0.142 0.000 0.960 41 R CB -0.657 29.476 30.300 -0.279 0.000 0.856 41 R HN 0.218 nan 8.270 nan 0.000 0.436 42 F N -0.407 119.543 119.950 -0.001 0.000 2.134 42 F HA -0.178 4.349 4.527 -0.000 0.000 0.299 42 F C 2.353 178.153 175.800 -0.000 0.000 1.097 42 F CA 0.497 58.496 58.000 -0.001 0.000 1.264 42 F CB -0.273 38.727 39.000 -0.001 0.000 1.001 42 F HN 0.160 nan 8.300 nan 0.000 0.479 43 A N 0.280 123.209 122.820 0.183 0.000 1.933 43 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 43 A C 1.978 179.606 177.584 0.073 0.000 1.175 43 A CA 1.687 53.786 52.037 0.103 0.000 0.628 43 A CB -0.621 18.420 19.000 0.069 0.000 0.814 43 A HN 0.429 nan 8.150 nan 0.000 0.444 44 E N -0.232 120.004 120.200 0.061 0.000 2.072 44 E HA -0.164 4.186 4.350 -0.000 0.000 0.190 44 E C 1.960 178.590 176.600 0.050 0.000 0.982 44 E CA 1.160 57.584 56.400 0.040 0.000 0.803 44 E CB -0.188 29.525 29.700 0.021 0.000 0.755 44 E HN 0.732 nan 8.360 nan 0.000 0.453 45 E N 0.873 121.121 120.200 0.080 0.000 2.051 45 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 45 E C 2.334 178.970 176.600 0.059 0.000 0.991 45 E CA 1.557 58.006 56.400 0.081 0.000 0.799 45 E CB -0.084 29.698 29.700 0.136 0.000 0.748 45 E HN 0.188 nan 8.360 nan 0.000 0.449 46 S N 1.170 116.909 115.700 0.065 0.000 2.402 46 S HA -0.103 4.367 4.470 -0.000 0.000 0.229 46 S C 2.086 176.702 174.600 0.027 0.000 1.021 46 S CA 0.459 58.681 58.200 0.036 0.000 0.974 46 S CB -0.369 62.850 63.200 0.031 0.000 0.800 46 S HN 0.233 nan 8.310 nan 0.000 0.484 47 L N 1.348 122.590 121.223 0.031 0.000 2.017 47 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 47 L C 2.801 179.679 176.870 0.012 0.000 1.073 47 L CA 2.050 56.903 54.840 0.021 0.000 0.745 47 L CB -0.454 41.618 42.059 0.021 0.000 0.894 47 L HN 0.398 nan 8.230 nan 0.000 0.432 48 K N 0.031 120.440 120.400 0.015 0.000 2.057 48 K HA -0.239 4.081 4.320 -0.000 0.000 0.207 48 K C 1.793 178.397 176.600 0.007 0.000 1.049 48 K CA 1.911 58.203 56.287 0.009 0.000 0.931 48 K CB -0.070 32.438 32.500 0.013 0.000 0.714 48 K HN 0.451 nan 8.250 nan 0.000 0.440 49 E N 0.798 121.005 120.200 0.011 0.000 2.110 49 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 49 E C 2.082 178.683 176.600 0.003 0.000 0.988 49 E CA 0.900 57.304 56.400 0.007 0.000 0.804 49 E CB -0.053 29.652 29.700 0.008 0.000 0.745 49 E HN 0.328 nan 8.360 nan 0.000 0.458 50 L N 0.476 121.701 121.223 0.004 0.000 2.056 50 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 50 L C 2.405 179.273 176.870 -0.003 0.000 1.078 50 L CA 1.096 55.937 54.840 0.002 0.000 0.749 50 L CB -0.285 41.777 42.059 0.005 0.000 0.901 50 L HN 0.137 nan 8.230 nan 0.000 0.433 51 A N -0.210 122.606 122.820 -0.005 0.000 1.877 51 A HA -0.258 4.062 4.320 -0.000 0.000 0.216 51 A C 1.800 179.377 177.584 -0.010 0.000 1.186 51 A CA 1.994 54.023 52.037 -0.012 0.000 0.620 51 A CB -0.670 18.320 19.000 -0.017 0.000 0.822 51 A HN 0.452 nan 8.150 nan 0.000 0.443 52 D N -0.598 119.798 120.400 -0.006 0.000 2.149 52 D HA -0.109 4.531 4.640 -0.000 0.000 0.198 52 D C 2.209 178.506 176.300 -0.005 0.000 0.990 52 D CA 1.523 55.520 54.000 -0.005 0.000 0.839 52 D CB -0.307 40.492 40.800 -0.003 0.000 0.948 52 D HN 0.411 nan 8.370 nan 0.000 0.460 53 S N 0.077 115.775 115.700 -0.004 0.000 2.357 53 S HA -0.074 4.396 4.470 -0.000 0.000 0.221 53 S C 2.045 176.642 174.600 -0.005 0.000 1.031 53 S CA 0.799 58.997 58.200 -0.004 0.000 0.982 53 S CB -0.196 63.003 63.200 -0.003 0.000 0.853 53 S HN 0.417 nan 8.310 nan 0.000 0.458 54 I N -0.596 119.971 120.570 -0.006 0.000 2.928 54 I HA 0.107 4.277 4.170 -0.000 0.000 0.266 54 I C 2.345 178.456 176.117 -0.009 0.000 1.234 54 I CA 0.869 62.165 61.300 -0.007 0.000 1.483 54 I CB -0.429 37.566 38.000 -0.007 0.000 1.097 54 I HN 0.182 nan 8.210 nan 0.000 0.455 55 R N 1.344 121.838 120.500 -0.011 0.000 2.105 55 R HA -0.186 4.154 4.340 -0.000 0.000 0.239 55 R C 1.787 178.082 176.300 -0.009 0.000 1.135 55 R CA 1.980 58.074 56.100 -0.011 0.000 0.967 55 R CB 0.036 30.329 30.300 -0.012 0.000 0.861 55 R HN 0.373 nan 8.270 nan 0.000 0.442 56 E N -0.547 119.649 120.200 -0.007 0.000 2.251 56 E HA 0.019 4.369 4.350 -0.000 0.000 0.194 56 E C 1.405 178.002 176.600 -0.005 0.000 0.964 56 E CA 0.927 57.324 56.400 -0.005 0.000 0.868 56 E CB 0.469 30.167 29.700 -0.005 0.000 0.828 56 E HN 0.281 nan 8.360 nan 0.000 0.481 57 K N -0.975 119.422 120.400 -0.005 0.000 2.287 57 K HA 0.357 4.677 4.320 -0.000 0.000 0.199 57 K C 0.514 177.111 176.600 -0.004 0.000 1.061 57 K CA 0.547 56.832 56.287 -0.004 0.000 0.976 57 K CB 0.860 33.358 32.500 -0.004 0.000 0.898 57 K HN 0.142 nan 8.250 nan 0.000 0.492 58 G N 1.361 110.158 108.800 -0.005 0.000 2.662 58 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.686 58 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.686 58 G C -0.859 174.039 174.900 -0.003 0.000 1.271 58 G CA -1.060 44.037 45.100 -0.005 0.000 0.816 58 G HN 0.069 nan 8.290 nan 0.000 0.608 59 L N 0.994 122.216 121.223 -0.002 0.000 2.513 59 L HA 0.148 4.487 4.340 -0.000 0.000 0.272 59 L C 2.100 178.971 176.870 0.000 0.000 1.187 59 L CA -0.109 54.732 54.840 0.002 0.000 0.895 59 L CB 0.804 42.867 42.059 0.006 0.000 1.147 59 L HN 0.642 nan 8.230 nan 0.000 0.483 60 L N 2.520 123.744 121.223 0.001 0.000 2.095 60 L HA -0.002 4.338 4.340 -0.000 0.000 0.204 60 L C 0.984 177.854 176.870 0.000 0.000 1.080 60 L CA 0.993 55.833 54.840 -0.000 0.000 0.759 60 L CB 0.150 42.209 42.059 0.000 0.000 0.914 60 L HN 0.634 nan 8.230 nan 0.000 0.439 61 Q N 0.742 120.544 119.800 0.003 0.000 2.241 61 Q HA 0.374 4.714 4.340 -0.000 0.000 0.254 61 Q C -2.246 173.756 176.000 0.003 0.000 0.917 61 Q CA -2.108 53.696 55.803 0.003 0.000 0.919 61 Q CB 1.325 30.066 28.738 0.005 0.000 1.237 61 Q HN 0.123 nan 8.270 nan 0.000 0.434 62 P HA 0.197 nan 4.420 nan 0.000 0.274 62 P C -0.310 176.988 177.300 -0.004 0.000 1.231 62 P CA -0.273 62.823 63.100 -0.007 0.000 0.790 62 P CB 0.663 32.353 31.700 -0.016 0.000 0.951 63 L N 1.519 122.739 121.223 -0.005 0.000 2.456 63 L HA 0.405 4.745 4.340 -0.000 0.000 0.257 63 L C 0.455 177.307 176.870 -0.030 0.000 1.162 63 L CA -0.647 54.191 54.840 -0.003 0.000 0.808 63 L CB 0.238 42.307 42.059 0.015 0.000 1.136 63 L HN 0.258 nan 8.230 nan 0.000 0.466 64 L N 2.690 123.893 121.223 -0.034 0.000 2.325 64 L HA 0.664 5.004 4.340 -0.000 0.000 0.281 64 L C -0.666 176.174 176.870 -0.049 0.000 1.004 64 L CA -0.544 54.274 54.840 -0.037 0.000 0.823 64 L CB 1.608 43.653 42.059 -0.023 0.000 1.236 64 L HN 0.482 nan 8.230 nan 0.000 0.415 65 V N 2.299 122.184 119.914 -0.048 0.000 3.160 65 V HA 0.740 4.860 4.120 -0.000 0.000 0.310 65 V C -1.048 175.067 176.094 0.034 0.000 1.181 65 V CA -0.977 61.308 62.300 -0.024 0.000 1.047 65 V CB 2.076 33.871 31.823 -0.046 0.000 1.068 65 V HN 0.951 nan 8.190 nan 0.000 0.441 66 R N 0.338 120.889 120.500 0.086 0.000 2.854 66 R HA 0.791 5.131 4.340 -0.000 0.000 0.271 66 R C -3.159 173.249 176.300 0.180 0.000 0.994 66 R CA -2.019 54.145 56.100 0.107 0.000 0.945 66 R CB 1.914 32.242 30.300 0.048 0.000 1.194 66 R HN 0.485 nan 8.270 nan 0.000 0.476 67 P HA 0.065 nan 4.420 nan 0.000 0.271 67 P C -1.246 176.022 177.300 -0.053 0.000 1.220 67 P CA -0.161 62.941 63.100 0.003 0.000 0.768 67 P CB 0.775 32.466 31.700 -0.015 0.000 0.848 68 Q N 2.451 122.172 119.800 -0.131 0.000 2.350 68 Q HA 0.378 4.718 4.340 -0.000 0.000 0.255 68 Q C 0.743 176.671 176.000 -0.120 0.000 0.951 68 Q CA -0.192 55.559 55.803 -0.086 0.000 0.751 68 Q CB 1.858 30.571 28.738 -0.042 0.000 1.296 68 Q HN 0.740 nan 8.270 nan 0.000 0.453 69 G N 4.236 112.979 108.800 -0.095 0.000 2.660 69 G HA2 -0.426 3.534 3.960 -0.000 0.000 0.321 69 G HA3 -0.426 3.534 3.960 -0.000 0.000 0.321 69 G C 0.486 175.310 174.900 -0.126 0.000 1.246 69 G CA 0.965 46.012 45.100 -0.088 0.000 1.000 69 G HN 0.673 nan 8.290 nan 0.000 0.550 70 D N 1.209 121.543 120.400 -0.110 0.000 2.117 70 D HA 0.244 4.884 4.640 -0.000 0.000 0.198 70 D C 1.873 178.048 176.300 -0.208 0.000 0.982 70 D CA 2.186 56.114 54.000 -0.119 0.000 0.828 70 D CB -0.584 40.177 40.800 -0.066 0.000 0.967 70 D HN 0.710 nan 8.370 nan 0.000 0.464 71 G N -1.910 106.748 108.800 -0.237 0.000 3.414 71 G HA2 0.490 4.450 3.960 -0.000 0.000 0.196 71 G HA3 0.490 4.450 3.960 -0.000 0.000 0.196 71 G C -0.961 173.513 174.900 -0.711 0.000 1.486 71 G CA -0.335 44.531 45.100 -0.391 0.000 0.811 71 G HN 0.098 nan 8.290 nan 0.000 0.704 72 Y N -1.015 119.285 120.300 0.000 0.000 2.644 72 Y HA 0.677 5.227 4.550 0.000 0.000 0.338 72 Y C -0.474 175.408 175.900 -0.029 0.000 1.119 72 Y CA -0.995 57.097 58.100 -0.013 0.000 1.060 72 Y CB 2.198 40.651 38.460 -0.012 0.000 1.294 72 Y HN 0.453 nan 8.280 nan 0.000 0.472 73 E N 1.415 121.690 120.200 0.126 0.000 2.246 73 E HA 0.355 4.705 4.350 -0.000 0.000 0.266 73 E C -1.506 175.070 176.600 -0.041 0.000 0.880 73 E CA -0.700 55.707 56.400 0.012 0.000 0.762 73 E CB 1.611 31.310 29.700 -0.001 0.000 1.180 73 E HN 0.669 nan 8.360 nan 0.000 0.416 74 L N 4.937 126.063 121.223 -0.161 0.000 2.525 74 L HA 0.008 4.348 4.340 -0.000 0.000 0.278 74 L C 0.334 177.128 176.870 -0.127 0.000 1.218 74 L CA 0.289 54.994 54.840 -0.225 0.000 0.878 74 L CB 1.016 42.786 42.059 -0.482 0.000 1.127 74 L HN 0.647 nan 8.230 nan 0.000 0.492 75 V N 3.966 123.828 119.914 -0.087 0.000 3.359 75 V HA 0.323 4.443 4.120 -0.000 0.000 0.245 75 V C 0.351 176.420 176.094 -0.043 0.000 1.247 75 V CA 0.712 62.982 62.300 -0.050 0.000 1.145 75 V CB 0.932 32.740 31.823 -0.026 0.000 0.906 75 V HN 0.829 nan 8.190 nan 0.000 0.464 76 A N -1.035 121.757 122.820 -0.047 0.000 2.547 76 A HA 0.656 4.976 4.320 -0.000 0.000 0.297 76 A C 0.330 177.902 177.584 -0.021 0.000 1.056 76 A CA 0.170 52.191 52.037 -0.027 0.000 0.688 76 A CB 1.358 20.350 19.000 -0.014 0.000 1.282 76 A HN 1.260 nan 8.150 nan 0.000 0.400 77 G N 1.205 110.005 108.800 0.001 0.000 2.392 77 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.215 77 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.215 77 G C 0.348 175.287 174.900 0.067 0.000 1.097 77 G CA 0.422 45.539 45.100 0.028 0.000 0.840 77 G HN 0.691 nan 8.290 nan 0.000 0.492 78 E N 0.163 120.398 120.200 0.058 0.000 2.049 78 E HA -0.149 4.201 4.350 -0.000 0.000 0.198 78 E C 2.677 179.374 176.600 0.162 0.000 1.007 78 E CA 1.453 57.922 56.400 0.115 0.000 0.809 78 E CB -0.111 29.636 29.700 0.078 0.000 0.749 78 E HN 0.754 nan 8.360 nan 0.000 0.450 79 R N 0.193 120.751 120.500 0.095 0.000 2.070 79 R HA -0.107 4.233 4.340 -0.000 0.000 0.233 79 R C 2.536 178.879 176.300 0.072 0.000 1.137 79 R CA 1.308 57.452 56.100 0.073 0.000 0.945 79 R CB -0.343 29.985 30.300 0.047 0.000 0.845 79 R HN -0.002 nan 8.270 nan 0.000 0.430 80 R N -0.022 120.524 120.500 0.075 0.000 2.096 80 R HA -0.215 4.125 4.340 -0.000 0.000 0.240 80 R C 2.171 178.526 176.300 0.091 0.000 1.139 80 R CA 1.818 57.957 56.100 0.065 0.000 0.952 80 R CB -0.654 29.682 30.300 0.061 0.000 0.854 80 R HN 0.289 nan 8.270 nan 0.000 0.436 81 Y N 0.894 121.194 120.300 -0.001 0.000 2.097 81 Y HA -0.235 4.315 4.550 0.000 0.000 0.282 81 Y C 1.893 177.795 175.900 0.003 0.000 1.152 81 Y CA 1.799 59.899 58.100 0.000 0.000 1.136 81 Y CB -0.100 38.362 38.460 0.003 0.000 0.975 81 Y HN -0.044 nan 8.280 nan 0.000 0.498 82 R N -0.089 120.371 120.500 -0.066 0.000 2.148 82 R HA -0.048 4.292 4.340 -0.000 0.000 0.227 82 R C 2.439 178.663 176.300 -0.125 0.000 1.103 82 R CA 0.853 56.851 56.100 -0.170 0.000 0.983 82 R CB -0.509 29.782 30.300 -0.015 0.000 0.874 82 R HN 0.455 nan 8.270 nan 0.000 0.451 83 A N 1.457 124.241 122.820 -0.060 0.000 1.898 83 A HA -0.030 4.290 4.320 -0.000 0.000 0.216 83 A C 2.391 179.936 177.584 -0.065 0.000 1.181 83 A CA 1.411 53.422 52.037 -0.043 0.000 0.620 83 A CB -0.475 18.518 19.000 -0.012 0.000 0.819 83 A HN 0.345 nan 8.150 nan 0.000 0.442 84 A N -0.144 122.628 122.820 -0.080 0.000 1.940 84 A HA -0.065 4.255 4.320 -0.000 0.000 0.219 84 A C 2.171 179.685 177.584 -0.116 0.000 1.176 84 A CA 1.522 53.511 52.037 -0.081 0.000 0.631 84 A CB -0.594 18.368 19.000 -0.064 0.000 0.814 84 A HN 0.474 nan 8.150 nan 0.000 0.446 85 L N -1.415 119.689 121.223 -0.199 0.000 2.017 85 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 85 L C 2.910 179.714 176.870 -0.111 0.000 1.073 85 L CA 1.635 56.361 54.840 -0.191 0.000 0.745 85 L CB -0.438 41.447 42.059 -0.290 0.000 0.894 85 L HN 0.411 nan 8.230 nan 0.000 0.432 86 M N -0.766 118.777 119.600 -0.095 0.000 2.149 86 M HA -0.206 4.274 4.480 -0.000 0.000 0.261 86 M C 2.341 178.615 176.300 -0.044 0.000 1.064 86 M CA 1.822 57.087 55.300 -0.058 0.000 1.102 86 M CB -0.387 32.186 32.600 -0.044 0.000 1.369 86 M HN 0.338 nan 8.290 nan 0.000 0.408 87 A N -0.402 122.390 122.820 -0.045 0.000 2.121 87 A HA 0.129 4.449 4.320 -0.000 0.000 0.218 87 A C 1.709 179.275 177.584 -0.030 0.000 1.154 87 A CA 1.263 53.281 52.037 -0.032 0.000 0.679 87 A CB -0.942 18.041 19.000 -0.029 0.000 0.795 87 A HN 0.689 nan 8.150 nan 0.000 0.458 88 G N -1.533 107.243 108.800 -0.039 0.000 2.136 88 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.242 88 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.242 88 G C 0.100 174.984 174.900 -0.027 0.000 0.989 88 G CA 0.231 45.312 45.100 -0.032 0.000 0.682 88 G HN 0.460 nan 8.290 nan 0.000 0.522 89 L N 0.077 121.282 121.223 -0.030 0.000 2.461 89 L HA 0.230 4.570 4.340 -0.000 0.000 0.272 89 L C 1.948 178.807 176.870 -0.017 0.000 1.197 89 L CA 0.623 55.450 54.840 -0.021 0.000 0.836 89 L CB 0.675 42.722 42.059 -0.021 0.000 1.105 89 L HN 0.546 nan 8.230 nan 0.000 0.477 90 Q N 0.360 120.155 119.800 -0.008 0.000 2.352 90 Q HA 0.269 4.609 4.340 -0.000 0.000 0.212 90 Q C -0.336 175.668 176.000 0.007 0.000 0.888 90 Q CA 0.154 55.957 55.803 0.000 0.000 0.934 90 Q CB 0.954 29.693 28.738 0.002 0.000 1.093 90 Q HN 0.669 nan 8.270 nan 0.000 0.523 91 E N 0.690 120.893 120.200 0.004 0.000 2.366 91 E HA 0.514 4.864 4.350 -0.000 0.000 0.278 91 E C -1.562 175.039 176.600 0.001 0.000 0.923 91 E CA -0.872 55.532 56.400 0.006 0.000 0.761 91 E CB 2.996 32.699 29.700 0.005 0.000 1.231 91 E HN 0.125 nan 8.360 nan 0.000 0.443 92 V N -1.143 118.771 119.914 -0.001 0.000 3.049 92 V HA 0.691 4.811 4.120 -0.000 0.000 0.309 92 V C -2.642 173.441 176.094 -0.018 0.000 1.148 92 V CA -1.889 60.409 62.300 -0.003 0.000 0.990 92 V CB 1.462 33.294 31.823 0.014 0.000 1.039 92 V HN 0.598 nan 8.190 nan 0.000 0.430 93 P HA 0.769 nan 4.420 nan 0.000 0.279 93 P C -0.510 176.764 177.300 -0.043 0.000 1.239 93 P CA 0.056 63.138 63.100 -0.030 0.000 0.789 93 P CB 1.634 33.322 31.700 -0.019 0.000 0.933 94 A N 1.704 124.482 122.820 -0.070 0.000 2.599 94 A HA 0.610 4.930 4.320 -0.000 0.000 0.290 94 A C -1.573 175.954 177.584 -0.095 0.000 1.101 94 A CA -0.586 51.395 52.037 -0.092 0.000 0.674 94 A CB 1.457 20.364 19.000 -0.156 0.000 1.277 94 A HN 0.286 nan 8.150 nan 0.000 0.419 95 V N 1.019 120.880 119.914 -0.087 0.000 2.443 95 V HA 0.454 4.574 4.120 -0.000 0.000 0.293 95 V C -0.528 175.527 176.094 -0.066 0.000 1.021 95 V CA -0.556 61.706 62.300 -0.063 0.000 0.848 95 V CB 1.491 33.293 31.823 -0.034 0.000 0.998 95 V HN 0.709 nan 8.190 nan 0.000 0.424 96 V N 6.164 126.046 119.914 -0.052 0.000 2.406 96 V HA 0.470 4.590 4.120 -0.000 0.000 0.272 96 V C 0.063 176.178 176.094 0.034 0.000 1.043 96 V CA -0.569 61.734 62.300 0.006 0.000 0.915 96 V CB 1.120 32.991 31.823 0.080 0.000 0.988 96 V HN 0.989 nan 8.190 nan 0.000 0.466 97 K N 2.160 122.584 120.400 0.040 0.000 2.507 97 K HA 0.557 4.877 4.320 -0.000 0.000 0.252 97 K C -1.486 175.136 176.600 0.036 0.000 0.943 97 K CA -0.864 55.441 56.287 0.031 0.000 0.808 97 K CB 1.977 34.486 32.500 0.015 0.000 1.142 97 K HN 0.334 nan 8.250 nan 0.000 0.426 98 D N 3.815 124.234 120.400 0.032 0.000 2.356 98 D HA 0.116 4.756 4.640 -0.000 0.000 0.272 98 D C -0.549 175.761 176.300 0.017 0.000 1.337 98 D CA 0.404 54.419 54.000 0.026 0.000 0.970 98 D CB 0.214 41.026 40.800 0.020 0.000 1.092 98 D HN 0.401 nan 8.370 nan 0.000 0.516 99 L N 1.785 123.017 121.223 0.016 0.000 2.386 99 L HA 0.371 4.711 4.340 -0.000 0.000 0.271 99 L C 0.988 177.862 176.870 0.007 0.000 0.993 99 L CA -1.003 53.843 54.840 0.010 0.000 0.819 99 L CB 1.985 44.050 42.059 0.010 0.000 1.294 99 L HN 0.228 nan 8.230 nan 0.000 0.414 100 T N -3.087 111.470 114.554 0.005 0.000 2.766 100 T HA 0.091 4.441 4.350 -0.000 0.000 0.295 100 T C 0.654 175.355 174.700 0.002 0.000 1.024 100 T CA -0.546 61.555 62.100 0.003 0.000 1.018 100 T CB 1.020 69.890 68.868 0.002 0.000 1.002 100 T HN 0.519 nan 8.240 nan 0.000 0.532 101 D N -0.016 120.385 120.400 0.001 0.000 2.123 101 D HA -0.132 4.508 4.640 -0.000 0.000 0.196 101 D C 2.154 178.455 176.300 0.002 0.000 0.992 101 D CA 1.017 55.017 54.000 0.000 0.000 0.833 101 D CB -0.271 40.529 40.800 -0.000 0.000 0.954 101 D HN 0.566 nan 8.370 nan 0.000 0.455 102 R N 1.510 122.012 120.500 0.003 0.000 2.081 102 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 102 R C 1.646 177.949 176.300 0.005 0.000 1.131 102 R CA 1.396 57.499 56.100 0.004 0.000 0.960 102 R CB -0.295 30.008 30.300 0.005 0.000 0.856 102 R HN 0.291 nan 8.270 nan 0.000 0.436 103 E N 0.173 120.375 120.200 0.005 0.000 2.106 103 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 103 E C 2.010 178.613 176.600 0.005 0.000 0.984 103 E CA 1.153 57.556 56.400 0.005 0.000 0.806 103 E CB -0.127 29.576 29.700 0.005 0.000 0.750 103 E HN 0.487 nan 8.360 nan 0.000 0.458 104 A N 1.494 124.315 122.820 0.003 0.000 1.930 104 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 104 A C 2.156 179.741 177.584 0.001 0.000 1.175 104 A CA 0.765 52.803 52.037 0.000 0.000 0.627 104 A CB -0.512 18.487 19.000 -0.002 0.000 0.815 104 A HN 0.211 nan 8.150 nan 0.000 0.443 105 L N -0.611 120.614 121.223 0.003 0.000 2.027 105 L HA -0.187 4.153 4.340 -0.000 0.000 0.206 105 L C 2.646 179.522 176.870 0.009 0.000 1.074 105 L CA 2.209 57.052 54.840 0.005 0.000 0.745 105 L CB -0.411 41.651 42.059 0.006 0.000 0.898 105 L HN 0.681 nan 8.230 nan 0.000 0.433 106 E N 0.094 120.300 120.200 0.011 0.000 2.097 106 E HA -0.278 4.072 4.350 -0.000 0.000 0.196 106 E C 2.331 178.941 176.600 0.016 0.000 1.000 106 E CA 1.460 57.870 56.400 0.016 0.000 0.804 106 E CB -0.132 29.577 29.700 0.014 0.000 0.740 106 E HN 0.524 nan 8.360 nan 0.000 0.454 107 L N 0.246 121.476 121.223 0.011 0.000 2.046 107 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 107 L C 2.691 179.566 176.870 0.009 0.000 1.077 107 L CA 1.041 55.886 54.840 0.009 0.000 0.747 107 L CB -0.480 41.581 42.059 0.004 0.000 0.896 107 L HN 0.262 nan 8.230 nan 0.000 0.432 108 A N 0.042 122.865 122.820 0.006 0.000 1.902 108 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 108 A C 2.214 179.804 177.584 0.009 0.000 1.181 108 A CA 1.436 53.476 52.037 0.004 0.000 0.623 108 A CB -0.624 18.377 19.000 0.000 0.000 0.818 108 A HN 0.368 nan 8.150 nan 0.000 0.443 109 L N -0.751 120.481 121.223 0.015 0.000 2.056 109 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 109 L C 2.496 179.385 176.870 0.031 0.000 1.078 109 L CA 0.910 55.763 54.840 0.022 0.000 0.749 109 L CB -0.493 41.584 42.059 0.031 0.000 0.901 109 L HN 0.235 nan 8.230 nan 0.000 0.433 110 V N 0.684 120.619 119.914 0.035 0.000 2.358 110 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 110 V C 2.505 178.618 176.094 0.032 0.000 1.047 110 V CA 2.070 64.395 62.300 0.043 0.000 1.035 110 V CB -0.651 31.193 31.823 0.036 0.000 0.658 110 V HN 0.643 nan 8.190 nan 0.000 0.452 111 E N 0.293 120.506 120.200 0.021 0.000 2.150 111 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 111 E C 2.065 178.673 176.600 0.014 0.000 0.985 111 E CA 1.498 57.908 56.400 0.016 0.000 0.814 111 E CB -0.481 29.225 29.700 0.010 0.000 0.752 111 E HN 0.580 nan 8.360 nan 0.000 0.466 112 N N 0.959 119.666 118.700 0.011 0.000 2.188 112 N HA -0.087 4.653 4.740 -0.000 0.000 0.184 112 N C 1.752 177.263 175.510 0.000 0.000 1.018 112 N CA 0.893 53.945 53.050 0.004 0.000 0.858 112 N CB -0.023 38.463 38.487 -0.001 0.000 0.989 112 N HN 0.269 nan 8.380 nan 0.000 0.426 113 L N 0.518 121.747 121.223 0.010 0.000 2.622 113 L HA -0.032 4.308 4.340 -0.000 0.000 0.233 113 L C 1.705 178.592 176.870 0.028 0.000 1.156 113 L CA 0.401 55.248 54.840 0.012 0.000 0.866 113 L CB 0.060 42.155 42.059 0.060 0.000 0.980 113 L HN 0.079 nan 8.230 nan 0.000 0.448 114 Q N -0.271 119.543 119.800 0.023 0.000 2.247 114 Q HA 0.134 4.474 4.340 -0.000 0.000 0.211 114 Q C 0.333 176.341 176.000 0.014 0.000 0.861 114 Q CA 0.053 55.870 55.803 0.023 0.000 0.949 114 Q CB 0.481 29.233 28.738 0.023 0.000 1.115 114 Q HN 0.282 nan 8.270 nan 0.000 0.507 115 R N 0.373 120.878 120.500 0.008 0.000 2.641 115 R HA 0.098 4.438 4.340 -0.000 0.000 0.269 115 R C 0.488 176.789 176.300 0.003 0.000 1.074 115 R CA -0.198 55.905 56.100 0.005 0.000 1.133 115 R CB 0.451 30.753 30.300 0.003 0.000 1.029 115 R HN 0.107 nan 8.270 nan 0.000 0.488 116 E N 1.144 121.346 120.200 0.002 0.000 2.511 116 E HA -0.099 4.251 4.350 -0.000 0.000 0.196 116 E C 0.180 176.780 176.600 -0.001 0.000 1.066 116 E CA 0.629 57.029 56.400 0.001 0.000 0.871 116 E CB 0.141 29.841 29.700 -0.001 0.000 0.863 116 E HN 0.466 nan 8.360 nan 0.000 0.520 117 D N 0.109 120.509 120.400 -0.001 0.000 2.323 117 D HA 0.009 4.649 4.640 -0.000 0.000 0.209 117 D C 0.646 176.941 176.300 -0.007 0.000 0.973 117 D CA 0.061 54.061 54.000 -0.000 0.000 0.874 117 D CB 0.203 41.005 40.800 0.003 0.000 0.930 117 D HN 0.142 nan 8.370 nan 0.000 0.521 118 L N 2.009 123.223 121.223 -0.014 0.000 2.700 118 L HA -0.043 4.297 4.340 -0.000 0.000 0.272 118 L C 0.738 177.591 176.870 -0.029 0.000 1.176 118 L CA 0.074 54.896 54.840 -0.029 0.000 0.961 118 L CB 0.057 42.094 42.059 -0.036 0.000 1.249 118 L HN 0.028 nan 8.230 nan 0.000 0.487 119 S N 5.569 121.249 115.700 -0.033 0.000 2.632 119 S HA 0.384 4.854 4.470 -0.000 0.000 0.271 119 S C -1.376 173.197 174.600 -0.045 0.000 1.260 119 S CA -1.288 56.895 58.200 -0.028 0.000 1.010 119 S CB 1.446 64.633 63.200 -0.022 0.000 0.965 119 S HN 0.492 nan 8.310 nan 0.000 0.534 120 P HA -0.045 nan 4.420 nan 0.000 0.222 120 P C 1.396 178.659 177.300 -0.063 0.000 1.147 120 P CA 0.522 63.594 63.100 -0.045 0.000 0.790 120 P CB -0.125 31.565 31.700 -0.017 0.000 0.780 121 V N 0.999 120.884 119.914 -0.049 0.000 2.323 121 V HA -0.170 3.950 4.120 -0.000 0.000 0.244 121 V C 2.554 178.602 176.094 -0.077 0.000 1.041 121 V CA 1.746 64.016 62.300 -0.049 0.000 1.025 121 V CB -1.164 30.642 31.823 -0.029 0.000 0.656 121 V HN 0.128 nan 8.190 nan 0.000 0.451 122 E N -0.035 120.118 120.200 -0.078 0.000 2.153 122 E HA -0.271 4.079 4.350 -0.000 0.000 0.194 122 E C 2.207 178.706 176.600 -0.168 0.000 0.988 122 E CA 1.286 57.631 56.400 -0.092 0.000 0.811 122 E CB -0.113 29.546 29.700 -0.068 0.000 0.746 122 E HN 0.684 nan 8.360 nan 0.000 0.466 123 E N 0.865 120.931 120.200 -0.223 0.000 2.058 123 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 123 E C 2.069 178.274 176.600 -0.659 0.000 0.997 123 E CA 1.113 57.244 56.400 -0.448 0.000 0.801 123 E CB -0.062 29.413 29.700 -0.375 0.000 0.746 123 E HN 0.223 nan 8.360 nan 0.000 0.450 124 A N 1.272 123.885 122.820 -0.345 0.000 1.902 124 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 124 A C 2.165 179.681 177.584 -0.113 0.000 1.181 124 A CA 1.484 53.408 52.037 -0.188 0.000 0.623 124 A CB -0.464 18.500 19.000 -0.061 0.000 0.818 124 A HN 0.197 nan 8.150 nan 0.000 0.443 125 R N -0.814 119.624 120.500 -0.103 0.000 2.120 125 R HA -0.085 4.255 4.340 -0.000 0.000 0.234 125 R C 2.333 178.607 176.300 -0.043 0.000 1.123 125 R CA 0.999 57.069 56.100 -0.051 0.000 0.975 125 R CB -0.527 29.747 30.300 -0.043 0.000 0.866 125 R HN 0.539 nan 8.270 nan 0.000 0.446 126 G N 0.160 108.896 108.800 -0.106 0.000 2.414 126 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.215 126 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.215 126 G C 1.207 176.151 174.900 0.073 0.000 1.188 126 G CA 0.440 45.507 45.100 -0.054 0.000 0.783 126 G HN 0.331 nan 8.290 nan 0.000 0.537 127 Y N 0.375 120.678 120.300 0.004 0.000 2.128 127 Y HA -0.229 4.321 4.550 -0.000 0.000 0.284 127 Y C 3.156 179.058 175.900 0.004 0.000 1.154 127 Y CA 1.250 59.352 58.100 0.004 0.000 1.149 127 Y CB -0.122 38.340 38.460 0.004 0.000 0.976 127 Y HN 0.248 nan 8.280 nan 0.000 0.505 128 Q N 0.582 120.478 119.800 0.161 0.000 2.124 128 Q HA -0.209 4.131 4.340 -0.000 0.000 0.202 128 Q C 2.395 178.433 176.000 0.064 0.000 0.977 128 Q CA 1.328 57.185 55.803 0.091 0.000 0.850 128 Q CB -0.199 28.573 28.738 0.057 0.000 0.901 128 Q HN 0.476 nan 8.270 nan 0.000 0.429 129 A N 0.721 123.575 122.820 0.056 0.000 1.902 129 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 129 A C 2.032 179.643 177.584 0.045 0.000 1.181 129 A CA 1.154 53.215 52.037 0.040 0.000 0.623 129 A CB -0.684 18.333 19.000 0.030 0.000 0.818 129 A HN 0.448 nan 8.150 nan 0.000 0.443 130 L N -0.614 120.648 121.223 0.065 0.000 2.083 130 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 130 L C 2.541 179.435 176.870 0.039 0.000 1.083 130 L CA 0.927 55.800 54.840 0.055 0.000 0.752 130 L CB -0.495 41.609 42.059 0.076 0.000 0.899 130 L HN 0.388 nan 8.230 nan 0.000 0.433 131 L N -0.558 120.692 121.223 0.045 0.000 2.056 131 L HA -0.204 4.136 4.340 -0.000 0.000 0.207 131 L C 2.433 179.317 176.870 0.023 0.000 1.078 131 L CA 1.302 56.159 54.840 0.028 0.000 0.749 131 L CB -0.519 41.560 42.059 0.033 0.000 0.901 131 L HN 0.283 nan 8.230 nan 0.000 0.433 132 E N -0.193 120.023 120.200 0.026 0.000 2.209 132 E HA -0.217 4.133 4.350 -0.000 0.000 0.196 132 E C 2.062 178.671 176.600 0.016 0.000 0.993 132 E CA 1.065 57.477 56.400 0.019 0.000 0.819 132 E CB -0.075 29.637 29.700 0.020 0.000 0.745 132 E HN 0.506 nan 8.360 nan 0.000 0.477 133 M N -1.083 118.527 119.600 0.017 0.000 2.618 133 M HA 0.070 4.550 4.480 -0.000 0.000 0.240 133 M C 1.167 177.473 176.300 0.010 0.000 1.123 133 M CA 0.710 56.018 55.300 0.013 0.000 1.060 133 M CB 0.820 33.430 32.600 0.015 0.000 1.535 133 M HN 0.329 nan 8.290 nan 0.000 0.507 134 G N 0.148 108.954 108.800 0.010 0.000 2.231 134 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.206 134 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.206 134 G C -0.138 174.765 174.900 0.004 0.000 0.996 134 G CA -0.652 44.452 45.100 0.006 0.000 0.645 134 G HN 0.232 nan 8.290 nan 0.000 0.498 135 L N 1.959 123.185 121.223 0.005 0.000 2.453 135 L HA 0.643 4.983 4.340 -0.000 0.000 0.261 135 L C 1.000 177.866 176.870 -0.006 0.000 1.179 135 L CA 0.461 55.300 54.840 -0.002 0.000 0.813 135 L CB 0.960 43.019 42.059 -0.001 0.000 1.110 135 L HN 0.132 nan 8.230 nan 0.000 0.466 136 T N -0.117 114.428 114.554 -0.015 0.000 2.945 136 T HA 0.212 4.562 4.350 -0.000 0.000 0.286 136 T C 0.928 175.606 174.700 -0.038 0.000 1.025 136 T CA -0.596 61.492 62.100 -0.020 0.000 1.039 136 T CB 1.520 70.377 68.868 -0.017 0.000 1.068 136 T HN 0.552 nan 8.240 nan 0.000 0.497 137 Q N 0.715 120.487 119.800 -0.046 0.000 2.156 137 Q HA -0.287 4.053 4.340 -0.000 0.000 0.211 137 Q C 2.066 178.011 176.000 -0.092 0.000 0.995 137 Q CA 1.973 57.727 55.803 -0.082 0.000 0.877 137 Q CB -0.108 28.588 28.738 -0.069 0.000 0.920 137 Q HN 0.762 nan 8.270 nan 0.000 0.416 138 E N 0.567 120.730 120.200 -0.061 0.000 2.033 138 E HA -0.240 4.110 4.350 -0.000 0.000 0.199 138 E C 2.018 178.584 176.600 -0.056 0.000 1.011 138 E CA 1.557 57.925 56.400 -0.054 0.000 0.815 138 E CB 0.076 29.754 29.700 -0.036 0.000 0.755 138 E HN 0.422 nan 8.360 nan 0.000 0.451 139 E N 0.257 120.429 120.200 -0.045 0.000 2.208 139 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 139 E C 2.267 178.838 176.600 -0.049 0.000 0.988 139 E CA 0.885 57.262 56.400 -0.038 0.000 0.828 139 E CB -0.346 29.339 29.700 -0.024 0.000 0.763 139 E HN 0.245 nan 8.360 nan 0.000 0.478 140 V N 2.082 121.954 119.914 -0.071 0.000 2.358 140 V HA -0.193 3.927 4.120 -0.000 0.000 0.246 140 V C 2.667 178.675 176.094 -0.145 0.000 1.047 140 V CA 1.840 64.083 62.300 -0.096 0.000 1.035 140 V CB -0.819 30.924 31.823 -0.133 0.000 0.658 140 V HN 0.401 nan 8.190 nan 0.000 0.452 141 A N 0.157 122.876 122.820 -0.168 0.000 1.898 141 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 141 A C 2.242 179.775 177.584 -0.085 0.000 1.181 141 A CA 1.325 53.264 52.037 -0.163 0.000 0.620 141 A CB -0.438 18.477 19.000 -0.141 0.000 0.819 141 A HN 0.513 nan 8.150 nan 0.000 0.442 142 R N -1.242 119.221 120.500 -0.062 0.000 2.328 142 R HA 0.112 4.452 4.340 -0.000 0.000 0.200 142 R C 1.487 177.772 176.300 -0.025 0.000 0.983 142 R CA 0.124 56.202 56.100 -0.036 0.000 1.062 142 R CB 0.021 30.303 30.300 -0.030 0.000 0.956 142 R HN 0.191 nan 8.270 nan 0.000 0.479 143 R N 0.270 120.754 120.500 -0.028 0.000 2.344 143 R HA 0.043 4.383 4.340 -0.000 0.000 0.209 143 R C 1.490 177.796 176.300 0.009 0.000 0.886 143 R CA 0.707 56.802 56.100 -0.007 0.000 1.040 143 R CB 0.845 31.142 30.300 -0.004 0.000 1.114 143 R HN 0.211 nan 8.270 nan 0.000 0.547 144 V N -4.246 115.672 119.914 0.006 0.000 3.477 144 V HA 0.449 4.569 4.120 -0.000 0.000 0.297 144 V C 0.750 176.861 176.094 0.028 0.000 1.433 144 V CA 0.339 62.663 62.300 0.041 0.000 1.052 144 V CB 0.481 32.367 31.823 0.105 0.000 0.895 144 V HN 0.199 nan 8.190 nan 0.000 0.438 145 G N 1.027 109.829 108.800 0.003 0.000 2.289 145 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.280 145 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.280 145 G C -0.208 174.693 174.900 0.002 0.000 1.089 145 G CA 0.602 45.703 45.100 0.002 0.000 0.939 145 G HN 0.710 nan 8.290 nan 0.000 0.499 146 K N -0.865 119.525 120.400 -0.017 0.000 2.509 146 K HA 0.780 5.100 4.320 -0.000 0.000 0.266 146 K C 0.309 176.883 176.600 -0.043 0.000 0.987 146 K CA -0.498 55.779 56.287 -0.017 0.000 0.868 146 K CB 1.925 34.426 32.500 0.003 0.000 1.421 146 K HN 0.737 nan 8.250 nan 0.000 0.444 147 A N 0.966 123.767 122.820 -0.031 0.000 2.445 147 A HA 0.106 4.426 4.320 -0.000 0.000 0.242 147 A C 1.165 178.712 177.584 -0.060 0.000 1.075 147 A CA 0.076 52.091 52.037 -0.036 0.000 0.777 147 A CB 0.381 19.370 19.000 -0.019 0.000 1.013 147 A HN 0.908 nan 8.150 nan 0.000 0.493 148 R N 1.005 121.469 120.500 -0.060 0.000 2.105 148 R HA -0.163 4.177 4.340 -0.000 0.000 0.239 148 R C 2.180 178.444 176.300 -0.059 0.000 1.135 148 R CA 2.166 58.221 56.100 -0.074 0.000 0.967 148 R CB -0.288 29.980 30.300 -0.054 0.000 0.861 148 R HN 0.938 nan 8.270 nan 0.000 0.442 149 S N -0.798 114.882 115.700 -0.034 0.000 2.382 149 S HA -0.110 4.360 4.470 -0.000 0.000 0.228 149 S C 1.844 176.441 174.600 -0.005 0.000 1.027 149 S CA 1.649 59.840 58.200 -0.016 0.000 0.991 149 S CB -0.458 62.738 63.200 -0.007 0.000 0.823 149 S HN 0.320 nan 8.310 nan 0.000 0.469 150 T N 2.247 116.796 114.554 -0.007 0.000 2.746 150 T HA -0.009 4.341 4.350 -0.000 0.000 0.267 150 T C 1.890 176.623 174.700 0.055 0.000 1.039 150 T CA 1.407 63.524 62.100 0.028 0.000 1.142 150 T CB -0.542 68.345 68.868 0.032 0.000 0.866 150 T HN 0.307 nan 8.240 nan 0.000 0.444 151 V N 1.607 121.481 119.914 -0.068 0.000 2.307 151 V HA -0.110 4.010 4.120 -0.000 0.000 0.245 151 V C 2.895 179.004 176.094 0.025 0.000 1.045 151 V CA 1.598 63.797 62.300 -0.169 0.000 1.024 151 V CB -1.181 30.361 31.823 -0.468 0.000 0.651 151 V HN 0.513 nan 8.190 nan 0.000 0.449 152 A N 0.298 123.115 122.820 -0.005 0.000 1.902 152 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 152 A C 2.026 179.638 177.584 0.048 0.000 1.181 152 A CA 2.333 54.383 52.037 0.021 0.000 0.623 152 A CB -0.771 18.230 19.000 0.002 0.000 0.818 152 A HN 0.597 nan 8.150 nan 0.000 0.443 153 N N 0.047 118.777 118.700 0.051 0.000 2.188 153 N HA -0.013 4.727 4.740 -0.000 0.000 0.184 153 N C 1.811 177.365 175.510 0.073 0.000 1.018 153 N CA 1.447 54.529 53.050 0.053 0.000 0.858 153 N CB -0.334 38.180 38.487 0.044 0.000 0.989 153 N HN 0.452 nan 8.380 nan 0.000 0.426 154 A N 0.540 123.434 122.820 0.122 0.000 1.902 154 A HA -0.066 4.253 4.320 -0.000 0.000 0.217 154 A C 2.139 179.784 177.584 0.102 0.000 1.181 154 A CA 0.957 53.071 52.037 0.128 0.000 0.623 154 A CB -0.791 18.352 19.000 0.238 0.000 0.818 154 A HN 0.240 nan 8.150 nan 0.000 0.443 155 L N -1.054 120.250 121.223 0.135 0.000 2.079 155 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 155 L C 2.811 179.715 176.870 0.057 0.000 1.081 155 L CA 1.483 56.382 54.840 0.098 0.000 0.752 155 L CB -0.450 41.667 42.059 0.097 0.000 0.896 155 L HN 0.365 nan 8.230 nan 0.000 0.433 156 R N -0.119 120.411 120.500 0.051 0.000 2.127 156 R HA -0.166 4.174 4.340 -0.000 0.000 0.238 156 R C 2.252 178.572 176.300 0.032 0.000 1.134 156 R CA 1.122 57.244 56.100 0.037 0.000 0.975 156 R CB -0.394 29.927 30.300 0.034 0.000 0.865 156 R HN 0.348 nan 8.270 nan 0.000 0.447 157 L N 0.582 121.824 121.223 0.032 0.000 2.127 157 L HA -0.207 4.133 4.340 -0.000 0.000 0.211 157 L C 2.006 178.887 176.870 0.018 0.000 1.089 157 L CA 1.090 55.944 54.840 0.023 0.000 0.757 157 L CB -0.408 41.660 42.059 0.016 0.000 0.899 157 L HN 0.257 nan 8.230 nan 0.000 0.434 158 L N 0.099 121.334 121.223 0.020 0.000 2.549 158 L HA -0.173 4.167 4.340 -0.000 0.000 0.229 158 L C 2.289 179.169 176.870 0.017 0.000 1.158 158 L CA 0.657 55.506 54.840 0.016 0.000 0.842 158 L CB -0.468 41.602 42.059 0.018 0.000 0.952 158 L HN 0.535 nan 8.230 nan 0.000 0.452 159 Q N -0.393 119.419 119.800 0.020 0.000 2.319 159 Q HA 0.164 4.504 4.340 -0.000 0.000 0.202 159 Q C 0.616 176.628 176.000 0.020 0.000 0.896 159 Q CA -0.054 55.761 55.803 0.020 0.000 0.942 159 Q CB 0.226 28.977 28.738 0.021 0.000 1.083 159 Q HN 0.434 nan 8.270 nan 0.000 0.510 160 L N 3.396 124.631 121.223 0.019 0.000 2.436 160 L HA 0.322 4.662 4.340 -0.000 0.000 0.265 160 L C -1.862 175.018 176.870 0.016 0.000 1.168 160 L CA -2.185 52.667 54.840 0.019 0.000 0.815 160 L CB 0.324 42.394 42.059 0.018 0.000 1.109 160 L HN 0.050 nan 8.230 nan 0.000 0.462 161 P HA 0.091 nan 4.420 nan 0.000 0.269 161 P C -2.358 174.947 177.300 0.008 0.000 1.215 161 P CA -1.312 61.797 63.100 0.014 0.000 0.780 161 P CB 0.247 31.958 31.700 0.018 0.000 0.898 162 P HA -0.233 nan 4.420 nan 0.000 0.216 162 P C 1.558 178.857 177.300 -0.001 0.000 1.157 162 P CA 1.834 64.936 63.100 0.002 0.000 0.880 162 P CB -0.142 31.559 31.700 0.003 0.000 0.791 163 E N -0.277 119.922 120.200 -0.001 0.000 2.204 163 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 163 E C 1.933 178.526 176.600 -0.012 0.000 0.990 163 E CA 1.589 57.985 56.400 -0.007 0.000 0.821 163 E CB -1.247 28.448 29.700 -0.008 0.000 0.750 163 E HN 0.206 nan 8.360 nan 0.000 0.477 164 A N 1.871 124.686 122.820 -0.008 0.000 1.897 164 A HA -0.006 4.314 4.320 -0.000 0.000 0.215 164 A C 2.452 180.032 177.584 -0.006 0.000 1.181 164 A CA 0.877 52.908 52.037 -0.010 0.000 0.620 164 A CB -0.652 18.348 19.000 -0.001 0.000 0.821 164 A HN 0.202 nan 8.150 nan 0.000 0.443 165 L N -0.656 120.565 121.223 -0.003 0.000 2.141 165 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 165 L C 2.567 179.433 176.870 -0.006 0.000 1.094 165 L CA 0.958 55.797 54.840 -0.003 0.000 0.763 165 L CB -0.450 41.607 42.059 -0.002 0.000 0.908 165 L HN 0.333 nan 8.230 nan 0.000 0.437 166 E N 0.383 120.578 120.200 -0.008 0.000 2.072 166 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 166 E C 2.336 178.928 176.600 -0.013 0.000 0.985 166 E CA 1.299 57.693 56.400 -0.010 0.000 0.801 166 E CB -0.117 29.577 29.700 -0.011 0.000 0.750 166 E HN 0.428 nan 8.360 nan 0.000 0.452 167 A N 1.467 124.276 122.820 -0.018 0.000 1.940 167 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 167 A C 2.308 179.881 177.584 -0.018 0.000 1.176 167 A CA 1.016 53.037 52.037 -0.026 0.000 0.631 167 A CB -0.678 18.296 19.000 -0.043 0.000 0.814 167 A HN 0.232 nan 8.150 nan 0.000 0.446 168 L N -0.532 120.687 121.223 -0.008 0.000 2.056 168 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 168 L C 2.567 179.438 176.870 0.001 0.000 1.078 168 L CA 1.679 56.521 54.840 0.004 0.000 0.749 168 L CB -0.406 41.658 42.059 0.008 0.000 0.901 168 L HN 0.506 nan 8.230 nan 0.000 0.433 169 E N -0.391 119.807 120.200 -0.004 0.000 2.150 169 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 169 E C 2.095 178.694 176.600 -0.002 0.000 0.985 169 E CA 0.735 57.132 56.400 -0.004 0.000 0.814 169 E CB -0.025 29.671 29.700 -0.007 0.000 0.752 169 E HN 0.502 nan 8.360 nan 0.000 0.466 170 R N -0.351 120.147 120.500 -0.004 0.000 2.236 170 R HA -0.017 4.323 4.340 -0.000 0.000 0.208 170 R C 1.274 177.574 176.300 -0.001 0.000 1.036 170 R CA 0.657 56.755 56.100 -0.004 0.000 1.001 170 R CB 0.197 30.491 30.300 -0.010 0.000 0.896 170 R HN 0.284 nan 8.270 nan 0.000 0.464 171 G N 1.048 109.849 108.800 0.001 0.000 2.141 171 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.242 171 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.242 171 G C 0.480 175.381 174.900 0.002 0.000 0.982 171 G CA 0.403 45.507 45.100 0.007 0.000 0.662 171 G HN 0.419 nan 8.290 nan 0.000 0.527 172 E N -0.470 119.721 120.200 -0.015 0.000 2.274 172 E HA 0.203 4.553 4.350 -0.000 0.000 0.194 172 E C 1.479 178.042 176.600 -0.062 0.000 0.996 172 E CA 1.153 57.530 56.400 -0.038 0.000 0.840 172 E CB 0.113 29.782 29.700 -0.050 0.000 0.772 172 E HN 0.911 nan 8.360 nan 0.000 0.491 173 I N -3.161 117.389 120.570 -0.033 0.000 3.095 173 I HA 0.405 4.575 4.170 -0.000 0.000 0.310 173 I C -0.126 176.083 176.117 0.152 0.000 1.196 173 I CA -1.172 60.120 61.300 -0.013 0.000 0.985 173 I CB 2.240 40.160 38.000 -0.133 0.000 1.250 173 I HN -0.262 nan 8.210 nan 0.000 0.446 174 T N 0.019 114.805 114.554 0.386 0.000 2.923 174 T HA 0.652 5.002 4.350 -0.000 0.000 0.281 174 T C 1.059 175.820 174.700 0.101 0.000 0.995 174 T CA -0.118 62.081 62.100 0.165 0.000 0.985 174 T CB 1.673 70.576 68.868 0.059 0.000 1.114 174 T HN 0.896 nan 8.240 nan 0.000 0.548 175 A N 0.457 123.300 122.820 0.038 0.000 1.972 175 A HA 0.174 4.494 4.320 -0.000 0.000 0.219 175 A C 2.361 179.950 177.584 0.008 0.000 1.169 175 A CA 1.801 53.853 52.037 0.024 0.000 0.635 175 A CB -1.653 17.354 19.000 0.011 0.000 0.810 175 A HN 1.092 nan 8.150 nan 0.000 0.446 176 G N -1.371 107.405 108.800 -0.041 0.000 2.402 176 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.216 176 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.216 176 G C 1.495 176.354 174.900 -0.069 0.000 1.162 176 G CA 1.000 46.049 45.100 -0.085 0.000 0.777 176 G HN 0.649 nan 8.290 nan 0.000 0.539 177 H N 0.938 120.003 119.070 -0.008 0.000 2.352 177 H HA -0.047 4.509 4.556 -0.000 0.000 0.299 177 H C 2.965 178.287 175.328 -0.010 0.000 1.097 177 H CA 1.347 57.387 56.048 -0.014 0.000 1.311 177 H CB -0.501 29.249 29.762 -0.022 0.000 1.377 177 H HN 0.382 nan 8.280 nan 0.000 0.504 178 A N 1.410 124.306 122.820 0.126 0.000 1.908 178 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 178 A C 2.526 180.139 177.584 0.048 0.000 1.181 178 A CA 1.518 53.596 52.037 0.068 0.000 0.627 178 A CB -0.425 18.605 19.000 0.049 0.000 0.818 178 A HN 0.336 nan 8.150 nan 0.000 0.445 179 R N -0.633 119.889 120.500 0.036 0.000 2.115 179 R HA -0.031 4.309 4.340 -0.000 0.000 0.230 179 R C 2.412 178.730 176.300 0.030 0.000 1.111 179 R CA 1.043 57.159 56.100 0.026 0.000 0.976 179 R CB -0.407 29.900 30.300 0.012 0.000 0.870 179 R HN 0.523 nan 8.270 nan 0.000 0.445 180 A N 1.182 124.023 122.820 0.036 0.000 1.930 180 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 180 A C 2.123 179.737 177.584 0.051 0.000 1.175 180 A CA 0.984 53.046 52.037 0.042 0.000 0.627 180 A CB -0.404 18.627 19.000 0.052 0.000 0.815 180 A HN 0.168 nan 8.150 nan 0.000 0.443 181 L N -0.654 120.601 121.223 0.054 0.000 2.141 181 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 181 L C 2.331 179.230 176.870 0.048 0.000 1.094 181 L CA 0.719 55.589 54.840 0.050 0.000 0.763 181 L CB -0.442 41.641 42.059 0.039 0.000 0.908 181 L HN 0.362 nan 8.230 nan 0.000 0.437 182 L N -0.832 120.416 121.223 0.041 0.000 2.275 182 L HA -0.175 4.165 4.340 -0.000 0.000 0.215 182 L C 2.393 179.285 176.870 0.037 0.000 1.119 182 L CA 0.942 55.804 54.840 0.036 0.000 0.790 182 L CB -0.215 41.862 42.059 0.031 0.000 0.919 182 L HN 0.367 nan 8.230 nan 0.000 0.443 183 M N -0.849 118.776 119.600 0.040 0.000 2.558 183 M HA 0.039 4.519 4.480 -0.000 0.000 0.255 183 M C 0.517 176.845 176.300 0.048 0.000 1.113 183 M CA 0.611 55.934 55.300 0.039 0.000 1.097 183 M CB 0.133 32.756 32.600 0.037 0.000 1.426 183 M HN 0.123 nan 8.290 nan 0.000 0.488 184 L N 0.741 122.000 121.223 0.060 0.000 2.399 184 L HA 0.195 4.535 4.340 -0.000 0.000 0.266 184 L C 0.680 177.586 176.870 0.060 0.000 1.114 184 L CA -0.764 54.120 54.840 0.075 0.000 0.804 184 L CB 0.568 42.693 42.059 0.110 0.000 1.146 184 L HN 0.029 nan 8.230 nan 0.000 0.451 185 E N 2.121 122.354 120.200 0.054 0.000 2.413 185 E HA 0.010 4.360 4.350 -0.000 0.000 0.263 185 E C -1.627 175.001 176.600 0.047 0.000 1.015 185 E CA -1.513 54.911 56.400 0.040 0.000 0.916 185 E CB 0.506 30.222 29.700 0.027 0.000 0.947 185 E HN 0.331 nan 8.360 nan 0.000 0.440 186 P HA -0.250 nan 4.420 nan 0.000 0.219 186 P C 0.988 178.315 177.300 0.045 0.000 1.158 186 P CA 1.717 64.840 63.100 0.038 0.000 0.895 186 P CB 0.180 31.897 31.700 0.028 0.000 0.792 187 E N -1.204 119.019 120.200 0.039 0.000 2.516 187 E HA -0.122 4.228 4.350 -0.000 0.000 0.199 187 E C 0.306 176.943 176.600 0.063 0.000 1.069 187 E CA 0.980 57.404 56.400 0.040 0.000 0.876 187 E CB -0.698 29.015 29.700 0.020 0.000 0.843 187 E HN 0.304 nan 8.360 nan 0.000 0.530 188 D N 0.555 121.009 120.400 0.091 0.000 2.474 188 D HA 0.134 4.774 4.640 -0.000 0.000 0.213 188 D C 1.573 178.009 176.300 0.226 0.000 1.120 188 D CA -0.155 53.945 54.000 0.166 0.000 0.836 188 D CB 0.146 41.035 40.800 0.148 0.000 1.019 188 D HN 0.116 nan 8.370 nan 0.000 0.507 189 R N 0.380 120.961 120.500 0.136 0.000 2.091 189 R HA -0.007 4.333 4.340 -0.000 0.000 0.238 189 R C 2.140 178.490 176.300 0.083 0.000 1.136 189 R CA 0.830 56.990 56.100 0.101 0.000 0.959 189 R CB -0.140 30.199 30.300 0.064 0.000 0.856 189 R HN 0.178 nan 8.270 nan 0.000 0.437 190 L N -1.124 120.155 121.223 0.094 0.000 2.056 190 L HA -0.181 4.159 4.340 -0.000 0.000 0.207 190 L C 2.350 179.264 176.870 0.074 0.000 1.078 190 L CA 1.124 56.003 54.840 0.066 0.000 0.749 190 L CB -0.482 41.620 42.059 0.070 0.000 0.901 190 L HN 0.355 nan 8.230 nan 0.000 0.433 191 W N 1.150 122.449 121.300 -0.002 0.000 2.335 191 W HA -0.149 4.511 4.660 -0.000 0.000 0.311 191 W C 2.284 178.801 176.519 -0.004 0.000 1.213 191 W CA 1.739 59.082 57.345 -0.003 0.000 1.274 191 W CB -0.601 28.858 29.460 -0.000 0.000 1.148 191 W HN 0.057 nan 8.180 nan 0.000 0.498 192 G N 0.967 109.697 108.800 -0.117 0.000 2.422 192 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.218 192 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.218 192 G C 1.598 176.308 174.900 -0.317 0.000 1.146 192 G CA 1.003 45.896 45.100 -0.344 0.000 0.769 192 G HN 0.376 nan 8.290 nan 0.000 0.547 193 L N -0.064 121.050 121.223 -0.181 0.000 2.046 193 L HA -0.024 4.316 4.340 -0.000 0.000 0.208 193 L C 2.885 179.629 176.870 -0.209 0.000 1.077 193 L CA 1.578 56.324 54.840 -0.156 0.000 0.747 193 L CB -0.298 41.710 42.059 -0.085 0.000 0.896 193 L HN 0.222 nan 8.230 nan 0.000 0.432 194 K N -0.508 119.750 120.400 -0.236 0.000 2.057 194 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 194 K C 1.947 178.369 176.600 -0.297 0.000 1.049 194 K CA 1.232 57.383 56.287 -0.227 0.000 0.931 194 K CB -0.038 32.346 32.500 -0.194 0.000 0.714 194 K HN 0.306 nan 8.250 nan 0.000 0.440 195 E N 1.014 120.922 120.200 -0.486 0.000 2.038 195 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 195 E C 2.096 178.525 176.600 -0.285 0.000 1.000 195 E CA 1.185 57.310 56.400 -0.459 0.000 0.803 195 E CB -0.291 28.970 29.700 -0.731 0.000 0.750 195 E HN 0.334 nan 8.360 nan 0.000 0.448 196 I N 0.960 121.365 120.570 -0.276 0.000 2.208 196 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 196 I C 2.518 178.505 176.117 -0.218 0.000 1.097 196 I CA 0.990 62.149 61.300 -0.235 0.000 1.363 196 I CB -0.304 37.521 38.000 -0.291 0.000 1.051 196 I HN 0.057 nan 8.210 nan 0.000 0.413 197 L N 0.434 121.536 121.223 -0.201 0.000 2.044 197 L HA -0.187 4.153 4.340 -0.000 0.000 0.205 197 L C 2.775 179.575 176.870 -0.116 0.000 1.075 197 L CA 1.612 56.360 54.840 -0.153 0.000 0.747 197 L CB -0.778 41.203 42.059 -0.131 0.000 0.903 197 L HN 0.371 nan 8.230 nan 0.000 0.435 198 E N 0.828 120.959 120.200 -0.115 0.000 2.047 198 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 198 E C 0.625 177.183 176.600 -0.071 0.000 0.987 198 E CA 0.686 57.036 56.400 -0.083 0.000 0.799 198 E CB -0.078 29.575 29.700 -0.078 0.000 0.752 198 E HN 0.435 nan 8.360 nan 0.000 0.449 199 K N 0.197 120.547 120.400 -0.083 0.000 2.127 199 K HA 0.351 4.671 4.320 -0.000 0.000 0.240 199 K C 0.572 177.135 176.600 -0.062 0.000 1.024 199 K CA -0.010 56.241 56.287 -0.060 0.000 0.918 199 K CB 1.015 33.479 32.500 -0.059 0.000 1.108 199 K HN 0.159 nan 8.250 nan 0.000 0.485 200 G N 1.536 110.313 108.800 -0.039 0.000 3.949 200 G HA2 0.194 4.154 3.960 -0.000 0.000 0.295 200 G HA3 0.194 4.154 3.960 -0.000 0.000 0.295 200 G C 0.185 175.080 174.900 -0.008 0.000 1.286 200 G CA -0.416 44.665 45.100 -0.031 0.000 1.171 200 G HN 0.303 nan 8.290 nan 0.000 0.586 201 L N 1.942 123.153 121.223 -0.020 0.000 2.615 201 L HA 0.056 4.396 4.340 -0.000 0.000 0.284 201 L C 1.288 178.259 176.870 0.167 0.000 1.237 201 L CA 0.001 54.861 54.840 0.034 0.000 0.905 201 L CB 0.124 42.184 42.059 0.002 0.000 1.149 201 L HN 0.395 nan 8.230 nan 0.000 0.499 202 S N 2.077 117.860 115.700 0.139 0.000 2.681 202 S HA 0.286 4.756 4.470 -0.000 0.000 0.270 202 S C 1.137 175.782 174.600 0.075 0.000 1.209 202 S CA -0.976 57.298 58.200 0.123 0.000 0.988 202 S CB 1.650 64.868 63.200 0.031 0.000 1.006 202 S HN 0.318 nan 8.310 nan 0.000 0.558 203 V N 1.354 121.153 119.914 -0.192 0.000 2.287 203 V HA -0.150 3.970 4.120 -0.000 0.000 0.248 203 V C 3.053 179.106 176.094 -0.067 0.000 1.053 203 V CA 1.906 64.050 62.300 -0.260 0.000 1.027 203 V CB -0.977 30.663 31.823 -0.305 0.000 0.646 203 V HN 0.806 nan 8.190 nan 0.000 0.447 204 R N -0.059 120.413 120.500 -0.046 0.000 2.103 204 R HA -0.205 4.135 4.340 -0.000 0.000 0.242 204 R C 2.324 178.629 176.300 0.009 0.000 1.142 204 R CA 1.900 57.991 56.100 -0.014 0.000 0.960 204 R CB -0.569 29.725 30.300 -0.011 0.000 0.858 204 R HN 0.638 nan 8.270 nan 0.000 0.439 205 Q N -1.025 118.788 119.800 0.022 0.000 2.124 205 Q HA -0.057 4.283 4.340 -0.000 0.000 0.202 205 Q C 1.978 178.002 176.000 0.040 0.000 0.977 205 Q CA 1.682 57.504 55.803 0.032 0.000 0.850 205 Q CB -0.083 28.676 28.738 0.036 0.000 0.901 205 Q HN 0.384 nan 8.270 nan 0.000 0.429 206 A N 0.864 123.721 122.820 0.062 0.000 2.015 206 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 206 A C 1.682 179.298 177.584 0.052 0.000 1.163 206 A CA 1.130 53.207 52.037 0.067 0.000 0.646 206 A CB -0.246 18.841 19.000 0.146 0.000 0.806 206 A HN 0.325 nan 8.150 nan 0.000 0.448 207 E N -0.134 120.089 120.200 0.038 0.000 2.150 207 E HA -0.079 4.270 4.350 -0.000 0.000 0.193 207 E C 1.894 178.520 176.600 0.043 0.000 0.985 207 E CA 0.850 57.270 56.400 0.034 0.000 0.814 207 E CB -0.216 29.495 29.700 0.017 0.000 0.752 207 E HN 0.599 nan 8.360 nan 0.000 0.466 208 A N 0.704 123.550 122.820 0.043 0.000 2.252 208 A HA 0.036 4.356 4.320 -0.000 0.000 0.207 208 A C 1.624 179.254 177.584 0.076 0.000 1.194 208 A CA 0.247 52.314 52.037 0.051 0.000 0.809 208 A CB -0.213 18.812 19.000 0.042 0.000 0.814 208 A HN 0.131 nan 8.150 nan 0.000 0.482 209 L N -1.434 119.841 121.223 0.086 0.000 2.653 209 L HA 0.202 4.542 4.340 -0.000 0.000 0.232 209 L C 2.166 179.146 176.870 0.184 0.000 1.169 209 L CA 0.122 55.047 54.840 0.142 0.000 0.951 209 L CB -0.117 41.994 42.059 0.087 0.000 1.181 209 L HN 0.439 nan 8.230 nan 0.000 0.460 210 R N -0.032 120.541 120.500 0.121 0.000 2.119 210 R HA -0.020 4.320 4.340 -0.000 0.000 0.202 210 R C 1.970 178.315 176.300 0.075 0.000 1.114 210 R CA 0.319 56.480 56.100 0.102 0.000 1.089 210 R CB 0.294 30.637 30.300 0.071 0.000 1.000 210 R HN 0.186 nan 8.270 nan 0.000 0.487 211 E N 0.672 120.909 120.200 0.061 0.000 2.409 211 E HA -0.181 4.169 4.350 -0.000 0.000 0.198 211 E C 1.751 178.379 176.600 0.046 0.000 1.024 211 E CA 0.598 57.024 56.400 0.043 0.000 0.861 211 E CB 0.185 29.907 29.700 0.036 0.000 0.788 211 E HN 0.133 nan 8.360 nan 0.000 0.521 212 R N 0.157 120.702 120.500 0.075 0.000 2.246 212 R HA 0.059 4.399 4.340 -0.000 0.000 0.199 212 R C 1.354 177.678 176.300 0.040 0.000 0.984 212 R CA 0.149 56.297 56.100 0.080 0.000 1.015 212 R CB 0.127 30.515 30.300 0.145 0.000 0.930 212 R HN 0.228 nan 8.270 nan 0.000 0.475 213 L N 1.078 122.316 121.223 0.026 0.000 2.715 213 L HA 0.204 4.544 4.340 -0.000 0.000 0.238 213 L C 0.389 177.219 176.870 -0.067 0.000 1.212 213 L CA -0.042 54.754 54.840 -0.073 0.000 1.017 213 L CB 0.601 42.622 42.059 -0.064 0.000 1.269 213 L HN 0.174 nan 8.230 nan 0.000 0.452 214 A N 0.016 122.814 122.820 -0.036 0.000 2.806 214 A HA 0.719 5.039 4.320 -0.000 0.000 0.266 214 A C 0.025 177.592 177.584 -0.028 0.000 0.926 214 A CA 0.474 52.492 52.037 -0.032 0.000 1.068 214 A CB 0.363 19.355 19.000 -0.014 0.000 1.189 214 A HN 0.173 nan 8.150 nan 0.000 0.481 215 M N 0.000 119.578 119.600 -0.037 0.000 2.572 215 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 215 M CA 0.000 nan 55.300 nan 0.000 0.988 215 M CB 0.000 nan 32.600 nan 0.000 1.302 215 M HN 0.000 nan 8.290 nan 0.000 0.411