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 3dvn_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFNVK TGLIHWVRQA PGKGLEWVAY DATA SEQUENCE ISPYYGSTSY ADSVKGRFTI SADTSKNTAY LQMNSLRAED TAVYYcAREY DATA SEQUENCE YRWYTAIDYW GQGTLVTVSS ASTKGPSVFP LAPSSXXXXG GTAALGcLVK DATA SEQUENCE DYFPEPVTVS WNSGALTSGV HTFPAVLQSS GLYSLSSVVT VPSSSLGTQT DATA SEQUENCE YIcNVNHKPS NTKVDKKVEP K 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.553 176.600 -0.078 0.000 1.382 1 E CA 0.000 56.391 56.400 -0.016 0.000 0.976 1 E CB 0.000 29.710 29.700 0.017 0.000 0.812 2 V N 4.411 124.187 119.914 -0.229 0.000 2.521 2 V HA 0.200 4.319 4.120 -0.002 0.000 0.286 2 V C 0.140 176.071 176.094 -0.272 0.000 1.034 2 V CA 0.232 62.287 62.300 -0.408 0.000 1.045 2 V CB 1.145 32.333 31.823 -1.058 0.000 0.974 2 V HN 0.534 nan 8.190 nan 0.000 0.480 3 Q N 4.030 123.754 119.800 -0.127 0.000 2.359 3 Q HA 0.602 4.941 4.340 -0.002 0.000 0.274 3 Q C -1.585 174.404 176.000 -0.018 0.000 1.074 3 Q CA -0.786 55.000 55.803 -0.027 0.000 0.810 3 Q CB 2.866 31.612 28.738 0.013 0.000 1.342 3 Q HN 0.522 nan 8.270 nan 0.000 0.427 4 L N 1.558 122.786 121.223 0.008 0.000 2.349 4 L HA 0.513 4.852 4.340 -0.002 0.000 0.278 4 L C -0.702 176.182 176.870 0.024 0.000 0.996 4 L CA -0.583 54.254 54.840 -0.004 0.000 0.825 4 L CB 2.099 44.127 42.059 -0.051 0.000 1.243 4 L HN 0.297 nan 8.230 nan 0.000 0.412 5 V N 3.763 123.689 119.914 0.020 0.000 2.326 5 V HA 0.381 4.500 4.120 -0.002 0.000 0.281 5 V C 0.020 176.146 176.094 0.052 0.000 1.015 5 V CA -0.849 61.477 62.300 0.044 0.000 0.823 5 V CB 1.196 33.044 31.823 0.043 0.000 1.009 5 V HN 0.745 nan 8.190 nan 0.000 0.436 6 E N 4.025 124.274 120.200 0.082 0.000 2.374 6 E HA 0.657 5.005 4.350 -0.002 0.000 0.260 6 E C -0.254 176.431 176.600 0.143 0.000 1.101 6 E CA -0.321 56.175 56.400 0.160 0.000 0.907 6 E CB 1.724 31.582 29.700 0.262 0.000 1.014 6 E HN 0.641 nan 8.360 nan 0.000 0.427 7 S N -1.744 114.055 115.700 0.164 0.000 2.615 7 S HA 0.612 5.081 4.470 -0.002 0.000 0.268 7 S C 0.479 175.127 174.600 0.079 0.000 1.146 7 S CA -0.494 57.766 58.200 0.101 0.000 0.818 7 S CB 1.082 64.330 63.200 0.079 0.000 1.111 7 S HN 1.219 nan 8.310 nan 0.000 0.465 8 G N -0.462 108.360 108.800 0.036 0.000 2.175 8 G HA2 0.055 4.014 3.960 -0.002 0.000 0.244 8 G HA3 0.055 4.014 3.960 -0.002 0.000 0.244 8 G C 0.719 175.594 174.900 -0.042 0.000 0.982 8 G CA 0.232 45.331 45.100 -0.003 0.000 0.641 8 G HN 1.617 nan 8.290 nan 0.000 0.527 9 G N -0.539 108.246 108.800 -0.026 0.000 2.699 9 G HA2 0.692 4.650 3.960 -0.002 0.000 0.246 9 G HA3 0.692 4.650 3.960 -0.002 0.000 0.246 9 G C 0.822 175.700 174.900 -0.035 0.000 1.219 9 G CA 1.308 46.385 45.100 -0.040 0.000 0.866 9 G HN 1.864 nan 8.290 nan 0.000 0.572 10 G N -1.366 107.415 108.800 -0.032 0.000 2.332 10 G HA2 0.241 4.199 3.960 -0.002 0.000 0.265 10 G HA3 0.241 4.199 3.960 -0.002 0.000 0.265 10 G C -1.323 173.573 174.900 -0.006 0.000 1.329 10 G CA -0.621 44.466 45.100 -0.023 0.000 0.949 10 G HN 0.900 nan 8.290 nan 0.000 0.476 11 L N 0.998 122.228 121.223 0.012 0.000 2.289 11 L HA 0.736 5.074 4.340 -0.002 0.000 0.285 11 L C 0.035 176.939 176.870 0.057 0.000 1.049 11 L CA -0.842 54.034 54.840 0.061 0.000 0.804 11 L CB 1.228 43.347 42.059 0.100 0.000 1.195 11 L HN 0.723 nan 8.230 nan 0.000 0.428 12 V N 1.598 121.557 119.914 0.074 0.000 3.130 12 V HA 0.472 4.591 4.120 -0.002 0.000 0.310 12 V C -0.724 175.417 176.094 0.078 0.000 1.158 12 V CA -1.116 61.217 62.300 0.055 0.000 1.029 12 V CB 1.800 33.629 31.823 0.011 0.000 1.057 12 V HN 0.679 nan 8.190 nan 0.000 0.436 13 Q N 0.909 120.739 119.800 0.051 0.000 2.260 13 Q HA 0.408 4.747 4.340 -0.002 0.000 0.242 13 Q C -2.566 173.455 176.000 0.035 0.000 0.932 13 Q CA -1.749 54.079 55.803 0.042 0.000 0.891 13 Q CB 1.382 30.134 28.738 0.023 0.000 1.222 13 Q HN 0.491 nan 8.270 nan 0.000 0.453 14 P HA -0.051 nan 4.420 nan 0.000 0.261 14 P C 0.449 177.761 177.300 0.020 0.000 1.183 14 P CA 1.060 64.178 63.100 0.030 0.000 0.761 14 P CB 0.236 31.948 31.700 0.020 0.000 0.785 15 G N 1.887 110.702 108.800 0.024 0.000 2.194 15 G HA2 -0.130 3.828 3.960 -0.002 0.000 0.236 15 G HA3 -0.130 3.828 3.960 -0.002 0.000 0.236 15 G C 0.554 175.459 174.900 0.009 0.000 0.987 15 G CA -0.214 44.895 45.100 0.015 0.000 0.635 15 G HN 0.875 nan 8.290 nan 0.000 0.520 16 G N -0.244 108.561 108.800 0.008 0.000 2.537 16 G HA2 0.777 4.736 3.960 -0.002 0.000 0.297 16 G HA3 0.777 4.736 3.960 -0.002 0.000 0.297 16 G C 0.190 175.078 174.900 -0.021 0.000 1.310 16 G CA 0.694 45.790 45.100 -0.006 0.000 1.027 16 G HN 1.583 nan 8.290 nan 0.000 0.505 17 S N -1.412 114.261 115.700 -0.045 0.000 2.599 17 S HA 0.806 5.275 4.470 -0.002 0.000 0.287 17 S C -0.986 173.548 174.600 -0.111 0.000 1.105 17 S CA -0.827 57.322 58.200 -0.084 0.000 0.899 17 S CB 2.069 65.220 63.200 -0.083 0.000 1.100 17 S HN 0.631 nan 8.310 nan 0.000 0.482 18 L N 0.829 121.946 121.223 -0.176 0.000 2.506 18 L HA 0.595 4.934 4.340 -0.002 0.000 0.257 18 L C -1.182 175.537 176.870 -0.253 0.000 0.964 18 L CA -0.562 54.161 54.840 -0.194 0.000 0.836 18 L CB 2.495 44.425 42.059 -0.214 0.000 1.384 18 L HN 0.967 nan 8.230 nan 0.000 0.410 19 R N 3.537 123.919 120.500 -0.197 0.000 2.360 19 R HA 0.545 4.884 4.340 -0.002 0.000 0.318 19 R C -1.682 174.532 176.300 -0.144 0.000 0.950 19 R CA -0.692 55.297 56.100 -0.185 0.000 0.837 19 R CB 1.263 31.488 30.300 -0.126 0.000 1.165 19 R HN 0.373 nan 8.270 nan 0.000 0.458 20 L N 2.517 123.602 121.223 -0.229 0.000 2.334 20 L HA 0.427 4.766 4.340 -0.002 0.000 0.277 20 L C -0.241 176.689 176.870 0.101 0.000 1.075 20 L CA 0.125 54.864 54.840 -0.168 0.000 0.804 20 L CB 1.904 43.634 42.059 -0.548 0.000 1.174 20 L HN 0.644 nan 8.230 nan 0.000 0.438 21 S N 0.944 116.775 115.700 0.218 0.000 2.503 21 S HA 0.502 4.971 4.470 -0.002 0.000 0.301 21 S C -0.850 173.908 174.600 0.262 0.000 1.087 21 S CA -0.597 57.736 58.200 0.222 0.000 1.042 21 S CB 1.615 64.930 63.200 0.191 0.000 1.043 21 S HN 0.693 nan 8.310 nan 0.000 0.489 22 c N 3.653 122.322 118.600 0.115 0.000 2.386 22 c HA 0.778 5.346 4.570 -0.002 0.000 0.318 22 c C 0.207 174.248 174.090 -0.083 0.000 1.128 22 c CA -0.509 55.820 56.329 0.000 0.000 1.438 22 c CB -1.497 40.891 42.510 -0.202 0.000 1.987 22 c HN 0.953 nan 8.230 nan 0.000 0.426 23 A N 4.713 127.510 122.820 -0.039 0.000 2.289 23 A HA 0.796 5.115 4.320 -0.002 0.000 0.298 23 A C 0.250 177.830 177.584 -0.006 0.000 1.208 23 A CA 0.072 52.090 52.037 -0.031 0.000 0.845 23 A CB 0.576 19.574 19.000 -0.004 0.000 1.125 23 A HN 1.634 nan 8.150 nan 0.000 0.517 24 A N 2.431 125.258 122.820 0.010 0.000 2.324 24 A HA 0.814 5.133 4.320 -0.002 0.000 0.330 24 A C 0.315 177.931 177.584 0.052 0.000 1.165 24 A CA 0.070 52.145 52.037 0.062 0.000 0.813 24 A CB 0.817 19.926 19.000 0.181 0.000 1.197 24 A HN 1.848 nan 8.150 nan 0.000 0.484 25 S N 0.138 115.870 115.700 0.054 0.000 2.599 25 S HA 0.716 5.185 4.470 -0.002 0.000 0.287 25 S C 0.632 175.256 174.600 0.041 0.000 1.105 25 S CA 0.035 58.256 58.200 0.034 0.000 0.899 25 S CB 1.299 64.508 63.200 0.015 0.000 1.100 25 S HN 2.605 nan 8.310 nan 0.000 0.482 26 G N 0.063 108.879 108.800 0.027 0.000 2.166 26 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.260 26 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.260 26 G C -0.220 174.730 174.900 0.083 0.000 0.986 26 G CA 0.774 45.886 45.100 0.020 0.000 0.683 26 G HN 1.837 nan 8.290 nan 0.000 0.527 27 F N -0.359 119.531 119.950 -0.099 0.000 2.654 27 F HA 0.598 5.124 4.527 -0.002 0.000 0.314 27 F C -1.392 174.375 175.800 -0.055 0.000 1.116 27 F CA -1.423 56.520 58.000 -0.095 0.000 1.017 27 F CB 0.981 39.888 39.000 -0.155 0.000 1.285 27 F HN -0.083 nan 8.300 nan 0.000 0.448 28 N N 3.832 122.041 118.700 -0.818 0.000 2.422 28 N HA 0.241 4.980 4.740 -0.002 0.000 0.264 28 N C 1.199 175.946 175.510 -1.272 0.000 1.063 28 N CA 0.059 52.651 53.050 -0.764 0.000 0.959 28 N CB 2.012 40.270 38.487 -0.382 0.000 1.087 28 N HN 0.667 nan 8.380 nan 0.000 0.483 29 V N 2.564 122.012 119.914 -0.776 0.000 2.469 29 V HA -0.249 3.870 4.120 -0.002 0.000 0.251 29 V C 1.772 177.749 176.094 -0.196 0.000 1.064 29 V CA 1.588 63.639 62.300 -0.415 0.000 1.066 29 V CB -0.738 31.033 31.823 -0.087 0.000 0.667 29 V HN 0.710 nan 8.190 nan 0.000 0.461 30 K N 2.091 122.382 120.400 -0.182 0.000 2.439 30 K HA -0.054 4.265 4.320 -0.002 0.000 0.197 30 K C 1.652 178.208 176.600 -0.074 0.000 1.041 30 K CA 1.392 57.654 56.287 -0.042 0.000 0.970 30 K CB -0.814 31.712 32.500 0.042 0.000 0.773 30 K HN 0.649 nan 8.250 nan 0.000 0.479 31 T N -2.346 112.120 114.554 -0.145 0.000 3.252 31 T HA 0.316 4.665 4.350 -0.002 0.000 0.250 31 T C 0.720 175.499 174.700 0.132 0.000 1.123 31 T CA -0.114 61.955 62.100 -0.052 0.000 1.006 31 T CB 0.425 69.284 68.868 -0.015 0.000 0.992 31 T HN 0.390 nan 8.240 nan 0.000 0.547 32 G N 0.420 109.325 108.800 0.175 0.000 2.578 32 G HA2 0.551 4.510 3.960 -0.002 0.000 0.302 32 G HA3 0.551 4.510 3.960 -0.002 0.000 0.302 32 G C -2.074 172.950 174.900 0.206 0.000 1.243 32 G CA -1.072 44.182 45.100 0.256 0.000 0.843 32 G HN 0.261 nan 8.290 nan 0.000 0.486 33 L N 0.018 121.363 121.223 0.204 0.000 2.322 33 L HA 0.739 5.078 4.340 -0.002 0.000 0.269 33 L C -0.209 176.779 176.870 0.198 0.000 1.012 33 L CA -0.722 54.209 54.840 0.151 0.000 0.815 33 L CB 2.071 44.140 42.059 0.017 0.000 1.295 33 L HN 0.390 nan 8.230 nan 0.000 0.438 34 I N 0.347 121.001 120.570 0.140 0.000 2.498 34 I HA 0.351 4.520 4.170 -0.002 0.000 0.290 34 I C -1.121 175.011 176.117 0.026 0.000 1.032 34 I CA -0.589 60.769 61.300 0.097 0.000 1.073 34 I CB 1.879 39.908 38.000 0.048 0.000 1.251 34 I HN 0.585 nan 8.210 nan 0.000 0.426 35 H N 3.734 122.764 119.070 -0.067 0.000 2.569 35 H HA 0.443 4.998 4.556 -0.002 0.000 0.357 35 H C -1.484 173.714 175.328 -0.216 0.000 1.153 35 H CA -0.131 55.935 56.048 0.031 0.000 1.193 35 H CB 1.700 31.507 29.762 0.075 0.000 1.602 35 H HN 0.397 nan 8.280 nan 0.000 0.523 36 W N 2.094 123.470 121.300 0.127 0.000 2.573 36 W HA 0.613 5.272 4.660 -0.002 0.000 0.326 36 W C -1.040 175.530 176.519 0.085 0.000 1.049 36 W CA -0.564 56.849 57.345 0.113 0.000 1.220 36 W CB 1.530 31.065 29.460 0.126 0.000 1.373 36 W HN 0.215 nan 8.180 nan 0.000 0.507 37 V N 4.065 124.231 119.914 0.419 0.000 2.686 37 V HA 0.573 4.692 4.120 -0.002 0.000 0.306 37 V C -0.228 176.098 176.094 0.386 0.000 1.065 37 V CA -1.303 61.218 62.300 0.368 0.000 0.894 37 V CB 1.743 33.810 31.823 0.407 0.000 1.004 37 V HN 0.614 nan 8.190 nan 0.000 0.424 38 R N 3.173 123.772 120.500 0.165 0.000 2.902 38 R HA 0.869 5.207 4.340 -0.002 0.000 0.258 38 R C -1.001 175.329 176.300 0.049 0.000 1.071 38 R CA -0.936 55.101 56.100 -0.105 0.000 1.024 38 R CB 2.293 32.135 30.300 -0.763 0.000 1.184 38 R HN 0.642 nan 8.270 nan 0.000 0.492 39 Q N 1.270 121.070 119.800 0.001 0.000 2.406 39 Q HA 0.394 4.732 4.340 -0.002 0.000 0.244 39 Q C -1.672 174.355 176.000 0.045 0.000 0.884 39 Q CA -0.446 55.413 55.803 0.093 0.000 0.813 39 Q CB 2.087 30.968 28.738 0.238 0.000 1.368 39 Q HN 0.867 nan 8.270 nan 0.000 0.439 40 A N 4.698 127.542 122.820 0.039 0.000 2.407 40 A HA 0.553 4.872 4.320 -0.002 0.000 0.248 40 A C -2.194 175.433 177.584 0.071 0.000 1.082 40 A CA -1.068 51.001 52.037 0.054 0.000 0.785 40 A CB -0.138 18.896 19.000 0.058 0.000 1.020 40 A HN 0.590 nan 8.150 nan 0.000 0.489 41 P HA 0.067 nan 4.420 nan 0.000 0.257 41 P C 0.904 178.250 177.300 0.078 0.000 1.162 41 P CA 1.964 65.112 63.100 0.081 0.000 0.762 41 P CB 0.084 31.842 31.700 0.096 0.000 0.753 42 G N 1.948 110.791 108.800 0.071 0.000 2.148 42 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.254 42 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.254 42 G C 0.168 175.102 174.900 0.057 0.000 0.981 42 G CA 0.104 45.242 45.100 0.064 0.000 0.670 42 G HN 0.571 nan 8.290 nan 0.000 0.528 43 K N -0.619 119.817 120.400 0.060 0.000 2.261 43 K HA 0.665 4.984 4.320 -0.002 0.000 0.242 43 K C 0.877 177.512 176.600 0.058 0.000 1.083 43 K CA -0.425 55.896 56.287 0.056 0.000 0.880 43 K CB 1.289 33.824 32.500 0.057 0.000 1.353 43 K HN 0.247 nan 8.250 nan 0.000 0.486 44 G N 0.368 109.203 108.800 0.058 0.000 2.588 44 G HA2 0.381 4.340 3.960 -0.002 0.000 0.281 44 G HA3 0.381 4.340 3.960 -0.002 0.000 0.281 44 G C -0.296 174.656 174.900 0.086 0.000 1.236 44 G CA -0.726 44.410 45.100 0.061 0.000 0.969 44 G HN 0.305 nan 8.290 nan 0.000 0.504 45 L N 0.058 121.340 121.223 0.098 0.000 2.380 45 L HA 0.321 4.660 4.340 -0.002 0.000 0.273 45 L C 0.482 177.455 176.870 0.172 0.000 1.138 45 L CA 0.010 54.942 54.840 0.154 0.000 0.832 45 L CB 1.061 43.219 42.059 0.165 0.000 1.124 45 L HN 0.518 nan 8.230 nan 0.000 0.454 46 E N 2.905 123.219 120.200 0.190 0.000 2.185 46 E HA 0.107 4.456 4.350 -0.002 0.000 0.261 46 E C -1.384 175.383 176.600 0.279 0.000 0.879 46 E CA -0.840 55.682 56.400 0.203 0.000 0.756 46 E CB 1.195 30.966 29.700 0.120 0.000 1.152 46 E HN 0.476 nan 8.360 nan 0.000 0.416 47 W N 5.659 127.061 121.300 0.171 0.000 2.251 47 W HA 0.108 4.767 4.660 -0.002 0.000 0.327 47 W C -0.255 176.392 176.519 0.214 0.000 1.361 47 W CA 0.042 57.515 57.345 0.214 0.000 1.234 47 W CB 0.815 30.403 29.460 0.213 0.000 1.212 47 W HN 0.366 nan 8.180 nan 0.000 0.557 48 V N 4.782 124.325 119.914 -0.617 0.000 2.602 48 V HA 0.493 4.612 4.120 -0.002 0.000 0.235 48 V C 0.759 176.244 176.094 -1.015 0.000 1.087 48 V CA 0.996 62.993 62.300 -0.505 0.000 1.117 48 V CB -0.586 31.259 31.823 0.037 0.000 0.820 48 V HN 0.733 nan 8.190 nan 0.000 0.490 49 A N -0.653 121.560 122.820 -1.012 0.000 2.608 49 A HA 0.735 5.054 4.320 -0.002 0.000 0.292 49 A C -1.769 175.700 177.584 -0.192 0.000 1.066 49 A CA -0.434 51.152 52.037 -0.752 0.000 0.676 49 A CB 1.294 20.068 19.000 -0.376 0.000 1.277 49 A HN 0.531 nan 8.150 nan 0.000 0.413 50 Y N -0.586 119.661 120.300 -0.088 0.000 2.605 50 Y HA 0.893 5.442 4.550 -0.002 0.000 0.343 50 Y C -0.902 174.912 175.900 -0.143 0.000 1.036 50 Y CA -1.896 56.080 58.100 -0.206 0.000 1.065 50 Y CB 1.289 39.410 38.460 -0.566 0.000 1.288 50 Y HN 0.885 nan 8.280 nan 0.000 0.481 51 I N 1.345 122.072 120.570 0.261 0.000 2.769 51 I HA 0.519 4.688 4.170 -0.002 0.000 0.298 51 I C -1.288 174.984 176.117 0.259 0.000 1.128 51 I CA -0.733 60.705 61.300 0.229 0.000 1.031 51 I CB 2.342 40.424 38.000 0.137 0.000 1.235 51 I HN 0.799 nan 8.210 nan 0.000 0.423 52 S N 7.104 122.958 115.700 0.257 0.000 2.474 52 S HA 0.498 4.966 4.470 -0.002 0.000 0.320 52 S C -2.070 172.638 174.600 0.180 0.000 1.067 52 S CA -1.590 56.740 58.200 0.217 0.000 1.127 52 S CB 1.027 64.394 63.200 0.278 0.000 0.971 52 S HN 0.463 nan 8.310 nan 0.000 0.472 53 P HA -0.061 nan 4.420 nan 0.000 0.222 53 P C 0.693 178.023 177.300 0.051 0.000 1.147 53 P CA 0.628 63.781 63.100 0.088 0.000 0.790 53 P CB -0.048 31.688 31.700 0.061 0.000 0.780 54 Y N -1.523 118.716 120.300 -0.102 0.000 2.263 54 Y HA -0.147 4.402 4.550 -0.002 0.000 0.292 54 Y C 1.717 177.446 175.900 -0.284 0.000 1.130 54 Y CA 1.634 59.573 58.100 -0.269 0.000 1.179 54 Y CB -0.228 37.952 38.460 -0.466 0.000 0.998 54 Y HN -0.072 nan 8.280 nan 0.000 0.532 55 Y N -1.844 118.521 120.300 0.108 0.000 2.498 55 Y HA 0.266 4.815 4.550 -0.002 0.000 0.259 55 Y C 1.917 177.835 175.900 0.030 0.000 1.086 55 Y CA 0.178 58.307 58.100 0.049 0.000 1.287 55 Y CB 0.864 39.403 38.460 0.131 0.000 1.146 55 Y HN 0.121 nan 8.280 nan 0.000 0.523 56 G N 0.206 109.122 108.800 0.193 0.000 2.175 56 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.244 56 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.244 56 G C 0.106 175.101 174.900 0.159 0.000 0.982 56 G CA 0.158 45.344 45.100 0.143 0.000 0.641 56 G HN 0.169 nan 8.290 nan 0.000 0.527 57 S N 1.481 117.307 115.700 0.211 0.000 2.544 57 S HA 0.505 4.973 4.470 -0.002 0.000 0.290 57 S C 0.764 175.457 174.600 0.156 0.000 1.276 57 S CA 0.911 59.228 58.200 0.195 0.000 1.075 57 S CB 0.859 64.216 63.200 0.261 0.000 0.849 57 S HN 1.278 nan 8.310 nan 0.000 0.494 58 T N 0.048 114.633 114.554 0.052 0.000 2.907 58 T HA 0.806 5.154 4.350 -0.002 0.000 0.290 58 T C -0.554 173.931 174.700 -0.358 0.000 1.066 58 T CA -0.892 61.109 62.100 -0.165 0.000 1.012 58 T CB 1.920 70.710 68.868 -0.129 0.000 1.184 58 T HN 0.418 nan 8.240 nan 0.000 0.522 59 S N 0.226 115.468 115.700 -0.764 0.000 2.563 59 S HA 0.603 5.072 4.470 -0.002 0.000 0.279 59 S C -2.219 172.064 174.600 -0.527 0.000 1.155 59 S CA -0.781 57.089 58.200 -0.549 0.000 0.928 59 S CB 0.639 63.382 63.200 -0.763 0.000 1.107 59 S HN 0.683 nan 8.310 nan 0.000 0.462 60 Y N 1.610 121.908 120.300 -0.003 0.000 2.499 60 Y HA 0.738 5.287 4.550 -0.002 0.000 0.347 60 Y C 0.598 176.520 175.900 0.037 0.000 0.987 60 Y CA -0.705 57.333 58.100 -0.103 0.000 1.044 60 Y CB 1.737 40.151 38.460 -0.077 0.000 1.245 60 Y HN 0.852 nan 8.280 nan 0.000 0.461 61 A N 1.157 123.992 122.820 0.026 0.000 2.425 61 A HA 0.117 4.436 4.320 -0.002 0.000 0.242 61 A C 0.777 178.428 177.584 0.111 0.000 1.077 61 A CA -0.186 51.974 52.037 0.204 0.000 0.781 61 A CB 0.135 19.199 19.000 0.106 0.000 1.020 61 A HN 0.891 nan 8.150 nan 0.000 0.494 62 D N 0.874 121.346 120.400 0.119 0.000 2.144 62 D HA -0.138 4.500 4.640 -0.002 0.000 0.199 62 D C 2.161 178.453 176.300 -0.014 0.000 0.984 62 D CA 2.025 56.057 54.000 0.053 0.000 0.834 62 D CB -0.268 40.569 40.800 0.062 0.000 0.955 62 D HN 0.667 nan 8.370 nan 0.000 0.465 63 S N -0.625 115.059 115.700 -0.026 0.000 2.603 63 S HA 0.003 4.472 4.470 -0.002 0.000 0.229 63 S C 1.541 176.018 174.600 -0.205 0.000 0.972 63 S CA 0.187 58.338 58.200 -0.081 0.000 0.935 63 S CB 0.378 63.546 63.200 -0.053 0.000 0.769 63 S HN 0.077 nan 8.310 nan 0.000 0.536 64 V N -0.529 119.240 119.914 -0.242 0.000 3.359 64 V HA 0.196 4.315 4.120 -0.002 0.000 0.270 64 V C 2.042 177.943 176.094 -0.322 0.000 1.583 64 V CA -0.203 61.806 62.300 -0.485 0.000 1.019 64 V CB 0.420 31.887 31.823 -0.595 0.000 0.831 64 V HN 0.196 nan 8.190 nan 0.000 0.426 65 K N 1.275 121.569 120.400 -0.176 0.000 2.015 65 K HA -0.223 4.096 4.320 -0.002 0.000 0.220 65 K C 1.853 178.281 176.600 -0.286 0.000 1.055 65 K CA 2.219 58.394 56.287 -0.185 0.000 0.951 65 K CB -0.761 31.698 32.500 -0.069 0.000 0.725 65 K HN 0.519 nan 8.250 nan 0.000 0.449 66 G N 0.695 109.390 108.800 -0.175 0.000 2.813 66 G HA2 -0.139 3.820 3.960 -0.002 0.000 0.209 66 G HA3 -0.139 3.820 3.960 -0.002 0.000 0.209 66 G C 1.281 176.116 174.900 -0.108 0.000 1.150 66 G CA 0.175 45.188 45.100 -0.143 0.000 0.785 66 G HN 0.437 nan 8.290 nan 0.000 0.535 67 R N -1.423 119.034 120.500 -0.072 0.000 2.446 67 R HA 0.375 4.714 4.340 -0.002 0.000 0.254 67 R C -0.164 176.299 176.300 0.271 0.000 0.918 67 R CA -0.409 55.726 56.100 0.058 0.000 1.069 67 R CB 0.186 30.528 30.300 0.070 0.000 1.194 67 R HN 0.266 nan 8.270 nan 0.000 0.534 68 F N 1.632 121.468 119.950 -0.190 0.000 2.480 68 F HA 0.451 4.977 4.527 -0.002 0.000 0.329 68 F C -0.195 175.481 175.800 -0.206 0.000 1.091 68 F CA -1.140 56.769 58.000 -0.151 0.000 0.972 68 F CB 2.598 41.557 39.000 -0.068 0.000 1.150 68 F HN -0.194 nan 8.300 nan 0.000 0.467 69 T N 4.120 118.718 114.554 0.072 0.000 2.881 69 T HA 0.378 4.726 4.350 -0.002 0.000 0.291 69 T C -0.721 174.116 174.700 0.229 0.000 0.990 69 T CA -0.437 61.755 62.100 0.154 0.000 0.976 69 T CB 1.715 70.610 68.868 0.045 0.000 0.970 69 T HN 0.431 nan 8.240 nan 0.000 0.438 70 I N 3.549 124.363 120.570 0.406 0.000 2.385 70 I HA 0.622 4.791 4.170 -0.002 0.000 0.294 70 I C 0.009 176.251 176.117 0.208 0.000 0.988 70 I CA 0.042 61.480 61.300 0.231 0.000 1.265 70 I CB 0.768 38.844 38.000 0.127 0.000 1.388 70 I HN 0.856 nan 8.210 nan 0.000 0.480 71 S N 5.750 121.587 115.700 0.229 0.000 2.720 71 S HA 0.957 5.426 4.470 -0.002 0.000 0.287 71 S C -0.856 173.896 174.600 0.254 0.000 1.168 71 S CA -0.768 57.567 58.200 0.225 0.000 0.832 71 S CB 1.757 65.084 63.200 0.211 0.000 1.166 71 S HN 0.858 nan 8.310 nan 0.000 0.493 72 A N 0.017 122.972 122.820 0.225 0.000 2.527 72 A HA 0.829 5.148 4.320 -0.002 0.000 0.293 72 A C -1.873 175.836 177.584 0.208 0.000 1.117 72 A CA -0.479 51.662 52.037 0.174 0.000 0.723 72 A CB 1.756 20.819 19.000 0.104 0.000 1.313 72 A HN 0.797 nan 8.150 nan 0.000 0.411 73 D N 0.599 121.093 120.400 0.157 0.000 2.336 73 D HA 0.281 4.919 4.640 -0.002 0.000 0.248 73 D C 1.111 177.449 176.300 0.063 0.000 1.326 73 D CA 0.446 54.538 54.000 0.154 0.000 0.973 73 D CB 1.247 42.223 40.800 0.293 0.000 1.255 73 D HN 0.539 nan 8.370 nan 0.000 0.558 74 T N -0.098 114.475 114.554 0.031 0.000 2.821 74 T HA -0.173 4.176 4.350 -0.002 0.000 0.267 74 T C 1.902 176.596 174.700 -0.010 0.000 1.046 74 T CA 1.609 63.706 62.100 -0.006 0.000 1.139 74 T CB -0.190 68.666 68.868 -0.019 0.000 0.871 74 T HN 0.268 nan 8.240 nan 0.000 0.454 75 S N 2.006 117.710 115.700 0.006 0.000 2.368 75 S HA -0.085 4.383 4.470 -0.002 0.000 0.225 75 S C 2.076 176.682 174.600 0.010 0.000 1.030 75 S CA 0.910 59.112 58.200 0.005 0.000 0.999 75 S CB -0.523 62.684 63.200 0.012 0.000 0.844 75 S HN 0.560 nan 8.310 nan 0.000 0.459 76 K N 1.074 121.492 120.400 0.030 0.000 2.432 76 K HA 0.119 4.438 4.320 -0.002 0.000 0.196 76 K C 0.367 176.969 176.600 0.003 0.000 1.038 76 K CA 0.274 56.582 56.287 0.034 0.000 0.986 76 K CB -0.271 32.280 32.500 0.086 0.000 0.782 76 K HN 0.551 nan 8.250 nan 0.000 0.485 77 N N 1.286 119.976 118.700 -0.016 0.000 2.756 77 N HA -0.140 4.598 4.740 -0.002 0.000 0.248 77 N C -1.474 174.004 175.510 -0.054 0.000 1.062 77 N CA 0.578 53.601 53.050 -0.045 0.000 0.696 77 N CB -0.585 37.870 38.487 -0.053 0.000 0.946 77 N HN 0.073 nan 8.380 nan 0.000 0.548 78 T N 0.130 114.634 114.554 -0.083 0.000 2.906 78 T HA 0.743 5.092 4.350 -0.002 0.000 0.295 78 T C -0.583 173.942 174.700 -0.292 0.000 1.061 78 T CA -0.131 61.845 62.100 -0.207 0.000 1.000 78 T CB 2.077 70.769 68.868 -0.293 0.000 1.103 78 T HN 0.382 nan 8.240 nan 0.000 0.486 79 A N 1.747 124.371 122.820 -0.327 0.000 2.365 79 A HA 0.849 5.167 4.320 -0.002 0.000 0.318 79 A C -1.766 175.692 177.584 -0.210 0.000 1.091 79 A CA -0.673 51.257 52.037 -0.178 0.000 0.763 79 A CB 0.821 19.831 19.000 0.017 0.000 1.248 79 A HN 0.755 nan 8.150 nan 0.000 0.442 80 Y N 0.268 120.723 120.300 0.257 0.000 2.509 80 Y HA 0.657 5.206 4.550 -0.002 0.000 0.341 80 Y C -0.377 175.577 175.900 0.089 0.000 1.038 80 Y CA -0.962 57.243 58.100 0.176 0.000 1.089 80 Y CB 2.124 40.622 38.460 0.063 0.000 1.241 80 Y HN 0.526 nan 8.280 nan 0.000 0.468 81 L N 2.882 124.081 121.223 -0.040 0.000 2.388 81 L HA 0.445 4.784 4.340 -0.002 0.000 0.267 81 L C -1.014 175.619 176.870 -0.396 0.000 0.995 81 L CA -0.681 53.916 54.840 -0.406 0.000 0.864 81 L CB 1.213 42.575 42.059 -1.162 0.000 1.216 81 L HN 0.627 nan 8.230 nan 0.000 0.430 82 Q N 4.798 124.441 119.800 -0.262 0.000 2.337 82 Q HA 0.510 4.849 4.340 -0.002 0.000 0.255 82 Q C -1.212 174.533 176.000 -0.424 0.000 0.997 82 Q CA 0.389 56.028 55.803 -0.274 0.000 0.925 82 Q CB 0.791 29.442 28.738 -0.146 0.000 1.212 82 Q HN 0.630 nan 8.270 nan 0.000 0.436 83 M N 3.824 123.079 119.600 -0.575 0.000 2.238 83 M HA 0.484 4.963 4.480 -0.002 0.000 0.350 83 M C -0.509 175.613 176.300 -0.297 0.000 1.138 83 M CA -0.555 54.268 55.300 -0.794 0.000 1.040 83 M CB 1.419 33.331 32.600 -1.147 0.000 1.639 83 M HN 0.530 nan 8.290 nan 0.000 0.451 84 N N 0.125 118.784 118.700 -0.068 0.000 2.469 84 N HA 0.383 5.122 4.740 -0.002 0.000 0.286 84 N C -0.545 175.014 175.510 0.083 0.000 1.275 84 N CA -0.390 52.660 53.050 0.001 0.000 0.790 84 N CB 1.978 40.458 38.487 -0.012 0.000 1.446 84 N HN 0.684 nan 8.380 nan 0.000 0.501 85 S N -0.030 115.695 115.700 0.042 0.000 3.486 85 S HA -0.199 4.270 4.470 -0.002 0.000 0.371 85 S C 0.141 174.788 174.600 0.077 0.000 1.001 85 S CA 0.194 58.421 58.200 0.045 0.000 1.164 85 S CB -1.253 61.967 63.200 0.033 0.000 0.911 85 S HN 0.389 nan 8.310 nan 0.000 0.472 86 L N 1.792 123.066 121.223 0.085 0.000 2.461 86 L HA 0.447 4.785 4.340 -0.002 0.000 0.272 86 L C 0.849 177.773 176.870 0.089 0.000 1.197 86 L CA 0.911 55.824 54.840 0.121 0.000 0.836 86 L CB 0.352 42.457 42.059 0.077 0.000 1.105 86 L HN 0.579 nan 8.230 nan 0.000 0.477 87 R N 2.751 123.312 120.500 0.103 0.000 2.774 87 R HA 0.733 5.072 4.340 -0.002 0.000 0.272 87 R C 0.473 176.827 176.300 0.090 0.000 1.000 87 R CA -0.260 55.885 56.100 0.075 0.000 0.906 87 R CB 0.781 31.110 30.300 0.049 0.000 1.227 87 R HN 0.501 nan 8.270 nan 0.000 0.468 88 A N 1.553 124.418 122.820 0.076 0.000 1.944 88 A HA -0.327 3.992 4.320 -0.002 0.000 0.222 88 A C 1.531 179.174 177.584 0.098 0.000 1.237 88 A CA 2.416 54.505 52.037 0.087 0.000 0.668 88 A CB -0.910 18.127 19.000 0.061 0.000 0.830 88 A HN 0.898 nan 8.150 nan 0.000 0.471 89 E N 0.334 120.580 120.200 0.078 0.000 2.331 89 E HA -0.138 4.210 4.350 -0.002 0.000 0.199 89 E C 1.093 177.754 176.600 0.102 0.000 1.008 89 E CA 1.162 57.606 56.400 0.075 0.000 0.843 89 E CB -0.220 29.509 29.700 0.047 0.000 0.761 89 E HN 0.641 nan 8.360 nan 0.000 0.507 90 D N 0.021 120.508 120.400 0.145 0.000 2.347 90 D HA -0.026 4.612 4.640 -0.002 0.000 0.213 90 D C -0.023 176.456 176.300 0.299 0.000 0.985 90 D CA 0.443 54.589 54.000 0.244 0.000 0.879 90 D CB -0.085 40.902 40.800 0.312 0.000 0.919 90 D HN 0.046 nan 8.370 nan 0.000 0.526 91 T N 1.748 116.430 114.554 0.214 0.000 2.758 91 T HA 0.349 4.697 4.350 -0.002 0.000 0.281 91 T C 0.263 175.074 174.700 0.185 0.000 0.963 91 T CA 0.136 62.363 62.100 0.211 0.000 1.201 91 T CB 0.379 69.356 68.868 0.180 0.000 0.906 91 T HN 0.141 nan 8.240 nan 0.000 0.528 92 A N 3.333 126.291 122.820 0.230 0.000 2.511 92 A HA 0.649 4.967 4.320 -0.002 0.000 0.293 92 A C -1.108 176.550 177.584 0.124 0.000 1.098 92 A CA -0.786 51.301 52.037 0.083 0.000 0.643 92 A CB 0.973 19.882 19.000 -0.152 0.000 1.302 92 A HN 0.501 nan 8.150 nan 0.000 0.446 93 V N 1.286 121.199 119.914 -0.003 0.000 2.364 93 V HA 0.353 4.472 4.120 -0.002 0.000 0.272 93 V C -1.163 174.850 176.094 -0.135 0.000 1.036 93 V CA 0.090 62.363 62.300 -0.045 0.000 0.880 93 V CB 0.080 31.817 31.823 -0.142 0.000 0.991 93 V HN 0.624 nan 8.190 nan 0.000 0.460 94 Y N 4.660 124.926 120.300 -0.058 0.000 2.341 94 Y HA 0.510 5.058 4.550 -0.002 0.000 0.340 94 Y C -0.135 175.851 175.900 0.143 0.000 0.997 94 Y CA -0.395 57.787 58.100 0.137 0.000 1.149 94 Y CB 0.999 39.569 38.460 0.183 0.000 1.171 94 Y HN 0.533 nan 8.280 nan 0.000 0.494 95 Y N 2.326 122.913 120.300 0.478 0.000 2.361 95 Y HA 0.471 5.020 4.550 -0.002 0.000 0.332 95 Y C 0.472 176.390 175.900 0.029 0.000 1.101 95 Y CA -1.192 57.089 58.100 0.303 0.000 1.137 95 Y CB 1.021 39.708 38.460 0.378 0.000 1.207 95 Y HN 0.673 nan 8.280 nan 0.000 0.463 96 c N 0.841 119.307 118.600 -0.223 0.000 2.349 96 c HA 1.028 5.597 4.570 -0.002 0.000 0.361 96 c C -0.037 173.804 174.090 -0.416 0.000 1.189 96 c CA -0.642 55.267 56.329 -0.699 0.000 2.155 96 c CB 0.479 42.242 42.510 -1.245 0.000 2.336 96 c HN 1.069 nan 8.230 nan 0.000 0.540 97 A N 1.700 124.230 122.820 -0.483 0.000 2.601 97 A HA 0.912 5.231 4.320 -0.002 0.000 0.291 97 A C -0.869 176.525 177.584 -0.316 0.000 1.075 97 A CA -0.908 50.803 52.037 -0.544 0.000 0.671 97 A CB 1.148 19.394 19.000 -1.255 0.000 1.277 97 A HN 1.275 nan 8.150 nan 0.000 0.417 98 R N 0.205 120.551 120.500 -0.256 0.000 2.778 98 R HA 0.731 5.069 4.340 -0.002 0.000 0.277 98 R C -0.662 175.616 176.300 -0.037 0.000 0.977 98 R CA -0.460 55.573 56.100 -0.113 0.000 0.950 98 R CB 1.444 31.568 30.300 -0.294 0.000 1.165 98 R HN 0.811 nan 8.270 nan 0.000 0.474 99 E N 1.787 122.046 120.200 0.099 0.000 2.187 99 E HA 0.268 4.617 4.350 -0.002 0.000 0.268 99 E C -1.671 175.076 176.600 0.245 0.000 0.896 99 E CA -1.011 55.472 56.400 0.138 0.000 0.766 99 E CB 1.710 31.458 29.700 0.080 0.000 1.142 99 E HN 0.694 nan 8.360 nan 0.000 0.408 100 Y N 4.378 124.775 120.300 0.162 0.000 2.350 100 Y HA 0.143 4.692 4.550 -0.002 0.000 0.338 100 Y C 0.573 176.487 175.900 0.025 0.000 0.961 100 Y CA -1.082 57.118 58.100 0.167 0.000 1.100 100 Y CB 0.962 39.548 38.460 0.210 0.000 1.179 100 Y HN 0.721 nan 8.280 nan 0.000 0.454 101 Y N 4.184 124.119 120.300 -0.609 0.000 2.133 101 Y HA -0.359 4.190 4.550 -0.002 0.000 0.279 101 Y C 2.057 177.560 175.900 -0.662 0.000 1.209 101 Y CA 2.294 60.051 58.100 -0.571 0.000 1.152 101 Y CB -0.746 37.359 38.460 -0.591 0.000 0.961 101 Y HN 0.647 nan 8.280 nan 0.000 0.512 102 R N 0.147 119.562 120.500 -1.808 0.000 2.211 102 R HA -0.180 4.158 4.340 -0.002 0.000 0.240 102 R C 0.822 176.447 176.300 -1.126 0.000 1.144 102 R CA 1.931 57.020 56.100 -1.685 0.000 0.992 102 R CB -1.066 28.306 30.300 -1.546 0.000 0.869 102 R HN 0.670 nan 8.270 nan 0.000 0.462 103 W N -0.722 120.457 121.300 -0.201 0.000 3.325 103 W HA 0.266 4.925 4.660 -0.002 0.000 0.370 103 W C -0.587 176.001 176.519 0.115 0.000 1.169 103 W CA -0.848 56.514 57.345 0.029 0.000 1.874 103 W CB -0.134 29.355 29.460 0.048 0.000 1.076 103 W HN -0.035 nan 8.180 nan 0.000 0.684 104 Y N 0.627 120.935 120.300 0.013 0.000 3.001 104 Y HA -0.374 4.174 4.550 -0.002 0.000 0.207 104 Y C 1.228 177.146 175.900 0.030 0.000 1.231 104 Y CA 1.135 59.239 58.100 0.007 0.000 1.024 104 Y CB -2.223 36.240 38.460 0.005 0.000 1.267 104 Y HN 0.261 nan 8.280 nan 0.000 0.501 105 T N -3.448 111.168 114.554 0.104 0.000 6.012 105 T HA -0.160 4.189 4.350 -0.002 0.000 0.275 105 T C 0.606 175.326 174.700 0.032 0.000 2.192 105 T CA 0.564 62.694 62.100 0.050 0.000 3.727 105 T CB -1.126 67.767 68.868 0.042 0.000 0.778 105 T HN 1.275 nan 8.240 nan 0.000 0.875 106 A N 1.900 124.783 122.820 0.106 0.000 2.407 106 A HA 0.594 4.913 4.320 -0.002 0.000 0.248 106 A C 0.369 177.979 177.584 0.043 0.000 1.082 106 A CA -0.158 51.924 52.037 0.075 0.000 0.785 106 A CB 0.174 19.241 19.000 0.112 0.000 1.020 106 A HN 0.444 nan 8.150 nan 0.000 0.489 107 I N 2.830 123.397 120.570 -0.006 0.000 2.325 107 I HA 0.170 4.339 4.170 -0.002 0.000 0.291 107 I C 0.317 176.490 176.117 0.092 0.000 1.019 107 I CA -0.199 61.059 61.300 -0.070 0.000 1.302 107 I CB 0.931 38.763 38.000 -0.280 0.000 1.401 107 I HN 0.850 nan 8.210 nan 0.000 0.485 108 D N 4.884 125.290 120.400 0.009 0.000 2.449 108 D HA -0.024 4.615 4.640 -0.002 0.000 0.210 108 D C -0.309 175.892 176.300 -0.165 0.000 1.094 108 D CA 0.333 54.267 54.000 -0.110 0.000 0.846 108 D CB 0.257 40.880 40.800 -0.295 0.000 1.003 108 D HN 0.361 nan 8.370 nan 0.000 0.504 109 Y N -0.673 119.629 120.300 0.003 0.000 2.396 109 Y HA 0.443 4.992 4.550 -0.002 0.000 0.332 109 Y C -1.248 174.685 175.900 0.055 0.000 1.034 109 Y CA -1.070 57.051 58.100 0.035 0.000 1.057 109 Y CB 1.515 39.902 38.460 -0.121 0.000 1.220 109 Y HN -0.231 nan 8.280 nan 0.000 0.440 110 W N 1.469 122.773 121.300 0.007 0.000 2.844 110 W HA 0.710 5.370 4.660 -0.002 0.000 0.340 110 W C 0.296 176.850 176.519 0.058 0.000 1.093 110 W CA -1.322 56.020 57.345 -0.006 0.000 1.212 110 W CB 1.622 31.015 29.460 -0.111 0.000 1.422 110 W HN 0.677 nan 8.180 nan 0.000 0.515 111 G N 0.916 109.907 108.800 0.318 0.000 2.588 111 G HA2 0.217 4.175 3.960 -0.002 0.000 0.281 111 G HA3 0.217 4.175 3.960 -0.002 0.000 0.281 111 G C 0.287 175.416 174.900 0.382 0.000 1.236 111 G CA -0.311 44.946 45.100 0.263 0.000 0.969 111 G HN 0.397 nan 8.290 nan 0.000 0.504 112 Q N -0.412 119.546 119.800 0.264 0.000 2.451 112 Q HA 0.215 4.554 4.340 -0.002 0.000 0.206 112 Q C 1.282 177.412 176.000 0.217 0.000 0.947 112 Q CA 0.714 56.678 55.803 0.268 0.000 0.937 112 Q CB -0.095 28.734 28.738 0.151 0.000 1.025 112 Q HN 1.213 nan 8.270 nan 0.000 0.511 113 G N 0.253 109.124 108.800 0.118 0.000 2.690 113 G HA2 -0.157 3.802 3.960 -0.002 0.000 0.686 113 G HA3 -0.157 3.802 3.960 -0.002 0.000 0.686 113 G C -0.798 174.071 174.900 -0.052 0.000 1.277 113 G CA -0.191 44.789 45.100 -0.199 0.000 0.799 113 G HN 0.122 nan 8.290 nan 0.000 0.613 114 T N 0.282 114.833 114.554 -0.006 0.000 2.881 114 T HA 0.557 4.906 4.350 -0.002 0.000 0.290 114 T C -0.341 174.398 174.700 0.064 0.000 1.000 114 T CA -0.459 61.669 62.100 0.045 0.000 0.978 114 T CB 1.206 70.124 68.868 0.082 0.000 0.997 114 T HN 1.450 nan 8.240 nan 0.000 0.443 115 L N 6.502 127.747 121.223 0.037 0.000 2.313 115 L HA 0.602 4.940 4.340 -0.002 0.000 0.282 115 L C -0.775 176.132 176.870 0.062 0.000 1.092 115 L CA 0.163 55.034 54.840 0.052 0.000 0.831 115 L CB 0.582 42.647 42.059 0.011 0.000 1.159 115 L HN 0.454 nan 8.230 nan 0.000 0.442 116 V N 4.380 124.373 119.914 0.132 0.000 2.417 116 V HA 0.541 4.659 4.120 -0.002 0.000 0.291 116 V C 0.074 176.246 176.094 0.131 0.000 1.024 116 V CA -0.444 61.912 62.300 0.093 0.000 0.861 116 V CB 1.724 33.578 31.823 0.051 0.000 0.985 116 V HN 0.850 nan 8.190 nan 0.000 0.436 117 T N 4.545 119.153 114.554 0.091 0.000 2.881 117 T HA 0.618 4.967 4.350 -0.002 0.000 0.291 117 T C -1.099 173.698 174.700 0.162 0.000 0.990 117 T CA -0.419 61.760 62.100 0.131 0.000 0.976 117 T CB 1.261 70.176 68.868 0.078 0.000 0.970 117 T HN 0.324 nan 8.240 nan 0.000 0.438 118 V N 4.804 124.828 119.914 0.183 0.000 2.334 118 V HA 0.794 4.912 4.120 -0.002 0.000 0.281 118 V C 0.147 176.348 176.094 0.178 0.000 1.016 118 V CA -0.504 61.892 62.300 0.160 0.000 0.832 118 V CB 0.772 32.673 31.823 0.130 0.000 0.999 118 V HN 1.022 nan 8.190 nan 0.000 0.439 119 S N 2.818 118.630 115.700 0.187 0.000 2.567 119 S HA 0.375 4.844 4.470 -0.002 0.000 0.270 119 S C 0.629 175.243 174.600 0.024 0.000 1.152 119 S CA 0.181 58.453 58.200 0.119 0.000 0.835 119 S CB 2.118 65.450 63.200 0.219 0.000 1.115 119 S HN 0.970 nan 8.310 nan 0.000 0.459 120 S N 1.632 117.284 115.700 -0.079 0.000 2.605 120 S HA 0.479 4.947 4.470 -0.002 0.000 0.217 120 S C 0.708 175.185 174.600 -0.204 0.000 0.958 120 S CA 0.219 58.360 58.200 -0.099 0.000 0.919 120 S CB -0.301 62.853 63.200 -0.077 0.000 0.780 120 S HN 1.182 nan 8.310 nan 0.000 0.507 121 A N 1.682 124.233 122.820 -0.449 0.000 2.388 121 A HA 0.608 4.927 4.320 -0.002 0.000 0.257 121 A C 0.403 177.727 177.584 -0.434 0.000 1.095 121 A CA -0.466 51.161 52.037 -0.684 0.000 0.791 121 A CB 0.230 18.345 19.000 -1.476 0.000 1.029 121 A HN 0.434 nan 8.150 nan 0.000 0.489 122 S N 1.242 116.825 115.700 -0.195 0.000 2.523 122 S HA 0.326 4.795 4.470 -0.002 0.000 0.275 122 S C 0.684 175.394 174.600 0.183 0.000 1.281 122 S CA 0.020 58.230 58.200 0.017 0.000 1.050 122 S CB 0.869 64.079 63.200 0.016 0.000 0.937 122 S HN 0.991 nan 8.310 nan 0.000 0.492 123 T N 2.572 117.332 114.554 0.342 0.000 2.905 123 T HA 0.136 4.484 4.350 -0.002 0.000 0.299 123 T C -0.388 174.490 174.700 0.297 0.000 1.024 123 T CA 0.176 62.529 62.100 0.421 0.000 1.151 123 T CB -0.162 68.876 68.868 0.284 0.000 0.987 123 T HN 0.673 nan 8.240 nan 0.000 0.535 124 K N 3.098 123.713 120.400 0.357 0.000 2.543 124 K HA 0.531 4.849 4.320 -0.002 0.000 0.255 124 K C 0.087 176.851 176.600 0.273 0.000 0.934 124 K CA -0.797 55.642 56.287 0.253 0.000 0.810 124 K CB 1.536 34.146 32.500 0.184 0.000 1.315 124 K HN 0.836 nan 8.250 nan 0.000 0.433 125 G N 2.997 111.929 108.800 0.220 0.000 2.539 125 G HA2 0.364 4.323 3.960 -0.002 0.000 0.258 125 G HA3 0.364 4.323 3.960 -0.002 0.000 0.258 125 G C -2.445 172.480 174.900 0.041 0.000 1.202 125 G CA -0.983 44.218 45.100 0.168 0.000 0.851 125 G HN 0.406 nan 8.290 nan 0.000 0.556 126 P HA 0.229 nan 4.420 nan 0.000 0.278 126 P C -0.325 176.915 177.300 -0.100 0.000 1.238 126 P CA -0.340 62.735 63.100 -0.041 0.000 0.794 126 P CB 1.452 33.059 31.700 -0.154 0.000 0.955 127 S N 0.949 116.564 115.700 -0.142 0.000 2.537 127 S HA 0.325 4.793 4.470 -0.002 0.000 0.275 127 S C 0.027 174.276 174.600 -0.586 0.000 1.272 127 S CA -0.471 57.505 58.200 -0.373 0.000 1.050 127 S CB 0.338 63.305 63.200 -0.388 0.000 0.961 127 S HN 0.202 nan 8.310 nan 0.000 0.496 128 V N 4.870 124.393 119.914 -0.652 0.000 2.378 128 V HA 0.499 4.618 4.120 -0.002 0.000 0.288 128 V C -0.878 174.903 176.094 -0.522 0.000 1.016 128 V CA -0.550 61.468 62.300 -0.469 0.000 0.840 128 V CB 0.477 32.155 31.823 -0.242 0.000 0.994 128 V HN 0.777 nan 8.190 nan 0.000 0.431 129 F N 5.891 125.862 119.950 0.035 0.000 2.508 129 F HA 0.588 5.113 4.527 -0.002 0.000 0.325 129 F C -2.171 173.667 175.800 0.062 0.000 1.090 129 F CA -2.733 55.293 58.000 0.044 0.000 0.945 129 F CB 2.521 41.548 39.000 0.045 0.000 1.156 129 F HN 0.289 nan 8.300 nan 0.000 0.463 130 P HA 0.151 nan 4.420 nan 0.000 0.282 130 P C -0.793 176.617 177.300 0.183 0.000 1.262 130 P CA -0.124 63.095 63.100 0.198 0.000 0.773 130 P CB 1.070 32.870 31.700 0.167 0.000 0.879 131 L N 2.951 124.286 121.223 0.187 0.000 2.375 131 L HA 0.320 4.659 4.340 -0.002 0.000 0.276 131 L C 1.127 178.067 176.870 0.116 0.000 1.162 131 L CA -0.594 54.332 54.840 0.144 0.000 0.991 131 L CB -0.163 41.986 42.059 0.151 0.000 1.315 131 L HN 0.370 nan 8.230 nan 0.000 0.431 132 A N 5.788 128.665 122.820 0.094 0.000 2.440 132 A HA 0.498 4.817 4.320 -0.002 0.000 0.251 132 A C -1.963 175.650 177.584 0.049 0.000 1.089 132 A CA -1.012 51.071 52.037 0.077 0.000 0.779 132 A CB -0.297 18.744 19.000 0.069 0.000 1.022 132 A HN 0.427 nan 8.150 nan 0.000 0.492 133 P HA 0.177 nan 4.420 nan 0.000 0.271 133 P C 0.161 177.474 177.300 0.021 0.000 1.216 133 P CA -0.011 63.098 63.100 0.016 0.000 0.776 133 P CB 1.225 32.928 31.700 0.004 0.000 0.881 134 S N 1.673 117.381 115.700 0.013 0.000 2.647 134 S HA 0.571 5.039 4.470 -0.002 0.000 0.284 134 S C 0.279 174.887 174.600 0.012 0.000 1.134 134 S CA -0.353 57.856 58.200 0.014 0.000 1.027 134 S CB 0.875 64.081 63.200 0.010 0.000 1.180 134 S HN 0.562 nan 8.310 nan 0.000 0.521 141 G N 0.020 108.817 108.800 -0.005 0.000 2.130 141 G HA2 0.220 4.178 3.960 -0.002 0.000 0.216 141 G HA3 0.220 4.178 3.960 -0.002 0.000 0.216 141 G C 0.217 175.112 174.900 -0.009 0.000 0.999 141 G CA 0.700 45.797 45.100 -0.004 0.000 0.686 141 G HN 2.210 nan 8.290 nan 0.000 0.515 142 T N -1.589 112.957 114.554 -0.014 0.000 3.105 142 T HA 0.799 5.148 4.350 -0.002 0.000 0.321 142 T C -0.509 174.171 174.700 -0.034 0.000 1.135 142 T CA 0.820 62.905 62.100 -0.025 0.000 1.053 142 T CB 1.370 70.224 68.868 -0.023 0.000 1.133 142 T HN 1.847 nan 8.240 nan 0.000 0.463 143 A N 3.110 125.897 122.820 -0.056 0.000 2.318 143 A HA 0.915 5.233 4.320 -0.002 0.000 0.324 143 A C 0.201 177.718 177.584 -0.111 0.000 1.170 143 A CA -0.485 51.509 52.037 -0.072 0.000 0.810 143 A CB 1.047 20.003 19.000 -0.072 0.000 1.198 143 A HN 1.429 nan 8.150 nan 0.000 0.484 144 A N 2.199 124.968 122.820 -0.085 0.000 2.292 144 A HA 0.741 5.059 4.320 -0.002 0.000 0.319 144 A C -0.397 177.125 177.584 -0.102 0.000 1.206 144 A CA -0.367 51.614 52.037 -0.095 0.000 0.835 144 A CB 0.098 19.075 19.000 -0.037 0.000 1.164 144 A HN 1.918 nan 8.150 nan 0.000 0.505 145 L N 0.237 121.361 121.223 -0.165 0.000 2.409 145 L HA 1.082 5.421 4.340 -0.002 0.000 0.255 145 L C -0.027 176.783 176.870 -0.099 0.000 1.027 145 L CA -0.087 54.684 54.840 -0.115 0.000 0.834 145 L CB 1.675 43.642 42.059 -0.154 0.000 1.426 145 L HN 1.077 nan 8.230 nan 0.000 0.411 146 G N -1.028 107.835 108.800 0.105 0.000 2.570 146 G HA2 0.637 4.596 3.960 -0.002 0.000 0.310 146 G HA3 0.637 4.596 3.960 -0.002 0.000 0.310 146 G C -1.516 173.665 174.900 0.468 0.000 1.266 146 G CA -0.111 45.196 45.100 0.344 0.000 0.825 146 G HN 1.488 nan 8.290 nan 0.000 0.483 147 c N -1.446 117.410 118.600 0.428 0.000 2.985 147 c HA 0.801 5.370 4.570 -0.002 0.000 0.314 147 c C -0.837 173.372 174.090 0.199 0.000 1.215 147 c CA -1.083 55.394 56.329 0.247 0.000 1.414 147 c CB 0.661 43.246 42.510 0.124 0.000 1.842 147 c HN 0.972 nan 8.230 nan 0.000 0.477 148 L N 3.119 124.453 121.223 0.186 0.000 2.260 148 L HA 0.645 4.984 4.340 -0.002 0.000 0.289 148 L C -0.227 176.713 176.870 0.116 0.000 1.057 148 L CA -0.049 54.902 54.840 0.186 0.000 0.811 148 L CB 1.062 43.270 42.059 0.249 0.000 1.184 148 L HN 0.706 nan 8.230 nan 0.000 0.429 149 V N 6.079 126.055 119.914 0.105 0.000 2.320 149 V HA 0.389 4.508 4.120 -0.002 0.000 0.265 149 V C 0.271 176.472 176.094 0.178 0.000 1.048 149 V CA -0.519 61.813 62.300 0.053 0.000 0.865 149 V CB 0.290 32.106 31.823 -0.011 0.000 1.043 149 V HN 0.703 nan 8.190 nan 0.000 0.474 150 K N 2.766 123.248 120.400 0.136 0.000 2.259 150 K HA 0.395 4.714 4.320 -0.002 0.000 0.252 150 K C -0.667 176.038 176.600 0.175 0.000 0.936 150 K CA -0.618 55.783 56.287 0.190 0.000 0.810 150 K CB 1.271 33.910 32.500 0.233 0.000 1.143 150 K HN 0.632 nan 8.250 nan 0.000 0.427 151 D N 2.041 122.527 120.400 0.143 0.000 2.718 151 D HA -0.218 4.421 4.640 -0.002 0.000 0.242 151 D C -1.122 175.255 176.300 0.129 0.000 1.123 151 D CA 1.133 55.187 54.000 0.089 0.000 0.690 151 D CB -1.447 39.406 40.800 0.089 0.000 1.059 151 D HN 0.478 nan 8.370 nan 0.000 0.429 152 Y N -1.478 118.853 120.300 0.051 0.000 2.509 152 Y HA 0.770 5.319 4.550 -0.002 0.000 0.341 152 Y C -0.946 175.088 175.900 0.224 0.000 1.038 152 Y CA -1.641 56.450 58.100 -0.016 0.000 1.089 152 Y CB 1.574 39.844 38.460 -0.317 0.000 1.241 152 Y HN -0.046 nan 8.280 nan 0.000 0.468 153 F N 4.794 124.838 119.950 0.157 0.000 2.615 153 F HA 0.692 5.218 4.527 -0.002 0.000 0.312 153 F C -2.945 173.096 175.800 0.402 0.000 1.119 153 F CA -2.287 55.870 58.000 0.261 0.000 0.979 153 F CB 2.496 41.577 39.000 0.135 0.000 1.266 153 F HN 0.438 nan 8.300 nan 0.000 0.444 154 P HA 0.243 nan 4.420 nan 0.000 0.321 154 P C -0.938 176.285 177.300 -0.128 0.000 1.304 154 P CA -0.279 62.353 63.100 -0.780 0.000 0.759 154 P CB 0.972 32.100 31.700 -0.954 0.000 1.385 155 E N 0.064 120.015 120.200 -0.416 0.000 2.409 155 E HA 0.174 4.523 4.350 -0.002 0.000 0.257 155 E C -1.786 174.773 176.600 -0.069 0.000 1.150 155 E CA -0.745 55.517 56.400 -0.230 0.000 0.942 155 E CB -0.590 28.859 29.700 -0.418 0.000 0.979 155 E HN 0.416 nan 8.360 nan 0.000 0.447 156 P HA 0.352 nan 4.420 nan 0.000 0.292 156 P C -0.907 176.427 177.300 0.057 0.000 1.304 156 P CA -0.637 62.470 63.100 0.011 0.000 0.848 156 P CB 1.236 32.923 31.700 -0.022 0.000 1.260 157 V N -0.488 119.389 119.914 -0.061 0.000 3.001 157 V HA 0.678 4.797 4.120 -0.002 0.000 0.314 157 V C -0.732 175.293 176.094 -0.116 0.000 1.099 157 V CA -0.454 61.739 62.300 -0.179 0.000 0.989 157 V CB 2.219 33.664 31.823 -0.630 0.000 1.040 157 V HN 0.904 nan 8.190 nan 0.000 0.434 158 T N 2.013 116.502 114.554 -0.108 0.000 2.824 158 T HA 0.786 5.135 4.350 -0.002 0.000 0.282 158 T C -1.047 173.591 174.700 -0.104 0.000 0.993 158 T CA -0.630 61.422 62.100 -0.080 0.000 0.967 158 T CB 1.423 70.257 68.868 -0.057 0.000 0.960 158 T HN 0.501 nan 8.240 nan 0.000 0.441 159 V N 3.248 123.110 119.914 -0.086 0.000 2.495 159 V HA 0.819 4.937 4.120 -0.002 0.000 0.298 159 V C 0.104 176.140 176.094 -0.097 0.000 1.031 159 V CA -0.718 61.507 62.300 -0.125 0.000 0.871 159 V CB 1.545 33.309 31.823 -0.099 0.000 0.988 159 V HN 1.246 nan 8.190 nan 0.000 0.432 160 S N 2.845 118.441 115.700 -0.173 0.000 2.569 160 S HA 0.778 5.247 4.470 -0.002 0.000 0.280 160 S C -1.646 172.825 174.600 -0.216 0.000 1.111 160 S CA -0.814 57.334 58.200 -0.086 0.000 0.887 160 S CB 1.593 64.770 63.200 -0.038 0.000 1.095 160 S HN 0.511 nan 8.310 nan 0.000 0.476 161 W N 1.292 122.599 121.300 0.011 0.000 2.520 161 W HA 0.531 5.190 4.660 -0.002 0.000 0.323 161 W C 0.195 176.737 176.519 0.038 0.000 1.062 161 W CA -0.192 57.175 57.345 0.037 0.000 1.215 161 W CB 0.644 30.135 29.460 0.052 0.000 1.340 161 W HN 0.843 nan 8.180 nan 0.000 0.516 162 N N 1.739 120.595 118.700 0.259 0.000 2.716 162 N HA -0.260 4.478 4.740 -0.002 0.000 0.250 162 N C 0.360 175.916 175.510 0.077 0.000 1.033 162 N CA 1.663 54.804 53.050 0.152 0.000 0.727 162 N CB -1.672 36.916 38.487 0.169 0.000 0.950 162 N HN 0.563 nan 8.380 nan 0.000 0.541 163 S N -3.758 111.964 115.700 0.037 0.000 3.146 163 S HA -0.200 4.269 4.470 -0.002 0.000 0.285 163 S C 1.329 175.943 174.600 0.024 0.000 1.293 163 S CA 2.002 60.208 58.200 0.011 0.000 1.137 163 S CB -1.466 61.737 63.200 0.004 0.000 1.357 163 S HN 1.675 nan 8.310 nan 0.000 0.678 164 G N -0.529 108.305 108.800 0.056 0.000 2.229 164 G HA2 0.064 4.023 3.960 -0.002 0.000 0.189 164 G HA3 0.064 4.023 3.960 -0.002 0.000 0.189 164 G C 0.713 175.651 174.900 0.063 0.000 1.000 164 G CA 0.776 45.910 45.100 0.056 0.000 0.663 164 G HN 1.578 nan 8.290 nan 0.000 0.493 165 A N -0.437 122.425 122.820 0.070 0.000 2.168 165 A HA 0.563 4.882 4.320 -0.002 0.000 0.215 165 A C 1.067 178.697 177.584 0.077 0.000 1.152 165 A CA 1.190 53.263 52.037 0.060 0.000 0.716 165 A CB 0.073 19.102 19.000 0.049 0.000 0.794 165 A HN 0.919 nan 8.150 nan 0.000 0.465 166 L N 0.633 121.928 121.223 0.119 0.000 2.343 166 L HA 0.369 4.707 4.340 -0.002 0.000 0.278 166 L C 0.458 177.383 176.870 0.092 0.000 0.996 166 L CA 0.243 55.154 54.840 0.118 0.000 0.831 166 L CB 1.924 44.101 42.059 0.196 0.000 1.232 166 L HN 0.374 nan 8.230 nan 0.000 0.413 167 T N -2.256 112.313 114.554 0.025 0.000 2.993 167 T HA 0.115 4.464 4.350 -0.002 0.000 0.260 167 T C 0.743 175.398 174.700 -0.074 0.000 0.939 167 T CA -0.143 61.951 62.100 -0.009 0.000 0.886 167 T CB 0.315 69.182 68.868 -0.002 0.000 1.209 167 T HN 0.356 nan 8.240 nan 0.000 0.518 168 S N 1.611 117.268 115.700 -0.072 0.000 2.465 168 S HA 0.494 4.963 4.470 -0.002 0.000 0.280 168 S C 1.450 175.955 174.600 -0.157 0.000 1.232 168 S CA 0.566 58.706 58.200 -0.100 0.000 1.066 168 S CB 0.132 63.294 63.200 -0.063 0.000 0.929 168 S HN 0.979 nan 8.310 nan 0.000 0.494 169 G N 2.477 111.151 108.800 -0.211 0.000 2.194 169 G HA2 -0.233 3.725 3.960 -0.002 0.000 0.236 169 G HA3 -0.233 3.725 3.960 -0.002 0.000 0.236 169 G C 0.114 174.787 174.900 -0.379 0.000 0.987 169 G CA -0.227 44.718 45.100 -0.258 0.000 0.635 169 G HN 0.686 nan 8.290 nan 0.000 0.520 170 V N 3.635 123.332 119.914 -0.363 0.000 2.446 170 V HA 0.325 4.444 4.120 -0.002 0.000 0.276 170 V C 0.280 176.116 176.094 -0.431 0.000 1.030 170 V CA -0.056 62.057 62.300 -0.311 0.000 1.033 170 V CB 0.519 32.268 31.823 -0.122 0.000 0.993 170 V HN 0.351 nan 8.190 nan 0.000 0.477 171 H N 2.892 121.871 119.070 -0.152 0.000 2.587 171 H HA 0.394 4.949 4.556 -0.002 0.000 0.325 171 H C -0.228 174.933 175.328 -0.277 0.000 1.012 171 H CA -0.404 55.471 56.048 -0.289 0.000 1.213 171 H CB 1.880 31.368 29.762 -0.456 0.000 1.431 171 H HN 0.506 nan 8.280 nan 0.000 0.492 172 T N 5.283 119.767 114.554 -0.116 0.000 2.788 172 T HA 0.272 4.621 4.350 -0.002 0.000 0.296 172 T C 0.252 174.913 174.700 -0.064 0.000 1.009 172 T CA -0.532 61.562 62.100 -0.010 0.000 0.949 172 T CB 0.035 68.944 68.868 0.068 0.000 0.946 172 T HN 0.195 nan 8.240 nan 0.000 0.453 173 F N 3.710 123.736 119.950 0.126 0.000 2.410 173 F HA 0.359 4.885 4.527 -0.001 0.000 0.334 173 F C -1.592 174.267 175.800 0.098 0.000 1.134 173 F CA -2.284 55.777 58.000 0.102 0.000 1.227 173 F CB 0.030 39.085 39.000 0.091 0.000 1.194 173 F HN 0.327 nan 8.300 nan 0.000 0.571 174 P HA 0.072 nan 4.420 nan 0.000 0.264 174 P C -0.785 176.648 177.300 0.221 0.000 1.183 174 P CA -0.146 63.073 63.100 0.199 0.000 0.763 174 P CB 0.324 32.124 31.700 0.168 0.000 0.807 175 A N 3.076 126.019 122.820 0.205 0.000 2.425 175 A HA 0.430 4.748 4.320 -0.002 0.000 0.242 175 A C 0.217 177.934 177.584 0.221 0.000 1.077 175 A CA -0.220 51.961 52.037 0.241 0.000 0.781 175 A CB -0.044 19.122 19.000 0.276 0.000 1.020 175 A HN 0.479 nan 8.150 nan 0.000 0.494 176 V N 0.454 120.486 119.914 0.197 0.000 2.581 176 V HA 0.588 4.707 4.120 -0.002 0.000 0.303 176 V C -0.032 176.125 176.094 0.104 0.000 1.041 176 V CA -0.975 61.411 62.300 0.143 0.000 0.907 176 V CB 1.413 33.280 31.823 0.073 0.000 0.994 176 V HN 0.773 nan 8.190 nan 0.000 0.442 177 L N 4.086 125.331 121.223 0.035 0.000 2.385 177 L HA 0.317 4.656 4.340 -0.002 0.000 0.281 177 L C 0.681 177.483 176.870 -0.115 0.000 1.106 177 L CA 0.118 54.858 54.840 -0.167 0.000 0.856 177 L CB 0.765 42.732 42.059 -0.153 0.000 1.186 177 L HN 0.862 nan 8.230 nan 0.000 0.453 178 Q N 1.320 121.037 119.800 -0.138 0.000 2.443 178 Q HA 0.022 4.361 4.340 -0.002 0.000 0.232 178 Q C 1.373 177.313 176.000 -0.099 0.000 1.026 178 Q CA 0.169 55.919 55.803 -0.089 0.000 0.924 178 Q CB 0.873 29.567 28.738 -0.072 0.000 1.256 178 Q HN 0.766 nan 8.270 nan 0.000 0.519 179 S N -0.294 115.365 115.700 -0.068 0.000 2.419 179 S HA -0.210 4.259 4.470 -0.002 0.000 0.235 179 S C 1.846 176.397 174.600 -0.081 0.000 1.019 179 S CA 1.368 59.529 58.200 -0.065 0.000 0.982 179 S CB -0.436 62.738 63.200 -0.045 0.000 0.789 179 S HN 0.704 nan 8.310 nan 0.000 0.490 180 S N 1.033 116.681 115.700 -0.088 0.000 2.469 180 S HA 0.259 4.728 4.470 -0.002 0.000 0.238 180 S C 1.759 176.268 174.600 -0.152 0.000 0.998 180 S CA 0.902 59.042 58.200 -0.101 0.000 0.957 180 S CB -1.031 62.119 63.200 -0.083 0.000 0.764 180 S HN 1.644 nan 8.310 nan 0.000 0.514 181 G N 0.213 108.900 108.800 -0.187 0.000 2.159 181 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.227 181 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.227 181 G C -0.181 174.513 174.900 -0.343 0.000 0.986 181 G CA 0.110 45.049 45.100 -0.268 0.000 0.651 181 G HN 0.537 nan 8.290 nan 0.000 0.523 182 L N 0.160 121.216 121.223 -0.278 0.000 2.334 182 L HA 0.680 5.019 4.340 -0.002 0.000 0.276 182 L C 0.466 177.126 176.870 -0.349 0.000 1.014 182 L CA -1.549 53.157 54.840 -0.223 0.000 0.815 182 L CB 1.075 43.073 42.059 -0.101 0.000 1.268 182 L HN 0.091 nan 8.230 nan 0.000 0.428 183 Y N 0.568 120.674 120.300 -0.323 0.000 2.298 183 Y HA 0.456 5.005 4.550 -0.002 0.000 0.329 183 Y C 0.639 176.280 175.900 -0.432 0.000 1.293 183 Y CA -0.068 57.729 58.100 -0.506 0.000 1.388 183 Y CB 1.532 39.451 38.460 -0.900 0.000 1.309 183 Y HN 0.482 nan 8.280 nan 0.000 0.544 184 S N 2.024 117.755 115.700 0.051 0.000 2.562 184 S HA 0.713 5.181 4.470 -0.002 0.000 0.274 184 S C -1.864 172.889 174.600 0.255 0.000 1.160 184 S CA -0.716 57.602 58.200 0.197 0.000 0.933 184 S CB 0.259 63.528 63.200 0.116 0.000 1.100 184 S HN 0.615 nan 8.310 nan 0.000 0.468 185 L N 1.545 122.953 121.223 0.308 0.000 2.409 185 L HA 0.979 5.317 4.340 -0.002 0.000 0.255 185 L C -0.687 176.322 176.870 0.232 0.000 1.027 185 L CA -0.602 54.395 54.840 0.261 0.000 0.834 185 L CB 1.666 43.899 42.059 0.291 0.000 1.426 185 L HN 0.420 nan 8.230 nan 0.000 0.411 186 S N -0.056 115.806 115.700 0.271 0.000 2.536 186 S HA 0.781 5.249 4.470 -0.002 0.000 0.298 186 S C -0.682 174.171 174.600 0.422 0.000 1.083 186 S CA -0.702 57.674 58.200 0.293 0.000 0.995 186 S CB 1.606 64.941 63.200 0.225 0.000 1.058 186 S HN 0.813 nan 8.310 nan 0.000 0.488 187 S N 1.739 117.659 115.700 0.367 0.000 2.498 187 S HA 0.703 5.171 4.470 -0.002 0.000 0.317 187 S C -0.516 174.362 174.600 0.464 0.000 1.090 187 S CA -0.633 57.814 58.200 0.412 0.000 1.089 187 S CB 0.258 63.702 63.200 0.406 0.000 0.997 187 S HN 0.827 nan 8.310 nan 0.000 0.470 188 V N 2.791 122.898 119.914 0.322 0.000 2.960 188 V HA 0.995 5.114 4.120 -0.002 0.000 0.315 188 V C -0.665 175.370 176.094 -0.098 0.000 1.087 188 V CA -0.682 61.706 62.300 0.146 0.000 0.982 188 V CB 1.551 33.493 31.823 0.198 0.000 1.039 188 V HN 0.702 nan 8.190 nan 0.000 0.437 189 V N 2.715 122.425 119.914 -0.340 0.000 2.888 189 V HA 0.799 4.918 4.120 -0.002 0.000 0.309 189 V C -0.076 175.804 176.094 -0.356 0.000 1.114 189 V CA 0.464 62.485 62.300 -0.465 0.000 0.940 189 V CB 2.700 33.981 31.823 -0.903 0.000 1.021 189 V HN 1.436 nan 8.190 nan 0.000 0.426 190 T N 3.725 118.128 114.554 -0.252 0.000 2.795 190 T HA 0.787 5.135 4.350 -0.002 0.000 0.282 190 T C -0.372 174.188 174.700 -0.233 0.000 0.980 190 T CA -0.291 61.687 62.100 -0.204 0.000 1.012 190 T CB 1.258 70.066 68.868 -0.101 0.000 0.936 190 T HN 1.430 nan 8.240 nan 0.000 0.457 191 V N -0.611 119.154 119.914 -0.247 0.000 3.074 191 V HA 0.787 4.906 4.120 -0.002 0.000 0.314 191 V C -3.111 172.928 176.094 -0.093 0.000 1.117 191 V CA -3.445 58.739 62.300 -0.193 0.000 1.014 191 V CB 1.334 32.950 31.823 -0.344 0.000 1.057 191 V HN 0.616 nan 8.190 nan 0.000 0.438 192 P HA 0.104 nan 4.420 nan 0.000 0.261 192 P C 0.737 178.043 177.300 0.009 0.000 1.183 192 P CA 0.493 63.592 63.100 -0.001 0.000 0.761 192 P CB 0.816 32.530 31.700 0.023 0.000 0.785 193 S N 2.017 117.716 115.700 -0.001 0.000 2.595 193 S HA -0.059 4.410 4.470 -0.002 0.000 0.235 193 S C 1.219 175.833 174.600 0.023 0.000 0.974 193 S CA 1.103 59.306 58.200 0.006 0.000 0.942 193 S CB -0.706 62.492 63.200 -0.002 0.000 0.766 193 S HN 0.537 nan 8.310 nan 0.000 0.536 194 S N -0.300 115.418 115.700 0.029 0.000 2.650 194 S HA 0.211 4.679 4.470 -0.002 0.000 0.240 194 S C 0.762 175.388 174.600 0.043 0.000 1.007 194 S CA 0.190 58.408 58.200 0.031 0.000 0.984 194 S CB 0.339 63.551 63.200 0.020 0.000 0.910 194 S HN 0.375 nan 8.310 nan 0.000 0.509 195 S N 0.636 116.379 115.700 0.071 0.000 2.749 195 S HA 0.409 4.878 4.470 -0.002 0.000 0.246 195 S C 0.324 175.004 174.600 0.135 0.000 1.023 195 S CA -0.520 57.733 58.200 0.089 0.000 1.012 195 S CB -0.529 62.732 63.200 0.103 0.000 0.942 195 S HN 0.426 nan 8.310 nan 0.000 0.531 196 L N 2.454 123.759 121.223 0.136 0.000 2.821 196 L HA 0.475 4.814 4.340 -0.002 0.000 0.239 196 L C 1.226 178.149 176.870 0.087 0.000 1.391 196 L CA 0.110 55.045 54.840 0.158 0.000 1.231 196 L CB -0.333 41.801 42.059 0.125 0.000 1.598 196 L HN 0.649 nan 8.230 nan 0.000 0.428 197 G N -1.140 107.691 108.800 0.052 0.000 4.660 197 G HA2 -0.068 3.891 3.960 -0.002 0.000 0.217 197 G HA3 -0.068 3.891 3.960 -0.002 0.000 0.217 197 G C 0.555 175.456 174.900 0.002 0.000 0.646 197 G CA 0.460 45.575 45.100 0.026 0.000 0.852 197 G HN 0.321 nan 8.290 nan 0.000 0.640 198 T N -2.890 111.656 114.554 -0.014 0.000 3.130 198 T HA 0.464 4.813 4.350 -0.002 0.000 0.288 198 T C 0.054 174.705 174.700 -0.081 0.000 0.936 198 T CA -0.022 62.058 62.100 -0.033 0.000 0.897 198 T CB 1.106 69.963 68.868 -0.018 0.000 1.178 198 T HN 0.105 nan 8.240 nan 0.000 0.543 199 Q N 2.858 122.574 119.800 -0.141 0.000 2.269 199 Q HA 0.479 4.818 4.340 -0.002 0.000 0.263 199 Q C -0.621 175.097 176.000 -0.469 0.000 0.983 199 Q CA -0.269 55.339 55.803 -0.326 0.000 0.777 199 Q CB 1.872 30.349 28.738 -0.435 0.000 1.273 199 Q HN 0.442 nan 8.270 nan 0.000 0.440 200 T N 0.526 114.880 114.554 -0.334 0.000 2.884 200 T HA 0.457 4.806 4.350 -0.002 0.000 0.298 200 T C -0.519 173.969 174.700 -0.353 0.000 0.998 200 T CA -0.083 61.880 62.100 -0.227 0.000 1.124 200 T CB 0.349 69.170 68.868 -0.079 0.000 0.931 200 T HN 0.413 nan 8.240 nan 0.000 0.531 201 Y N 2.331 122.710 120.300 0.132 0.000 2.334 201 Y HA 0.578 5.127 4.550 -0.003 0.000 0.336 201 Y C 0.152 176.238 175.900 0.309 0.000 0.960 201 Y CA -1.161 57.083 58.100 0.240 0.000 1.164 201 Y CB 1.165 39.749 38.460 0.206 0.000 1.155 201 Y HN 0.565 nan 8.280 nan 0.000 0.478 202 I N 4.155 124.967 120.570 0.403 0.000 2.436 202 I HA 0.348 4.517 4.170 -0.002 0.000 0.289 202 I C -0.552 175.489 176.117 -0.125 0.000 1.010 202 I CA -0.873 60.513 61.300 0.142 0.000 1.098 202 I CB 1.168 39.196 38.000 0.046 0.000 1.266 202 I HN 0.633 nan 8.210 nan 0.000 0.434 203 c N 2.802 121.061 118.600 -0.568 0.000 2.330 203 c HA 0.571 5.140 4.570 -0.002 0.000 0.344 203 c C -0.137 173.635 174.090 -0.530 0.000 1.273 203 c CA -0.935 54.733 56.329 -1.101 0.000 1.879 203 c CB -0.730 40.846 42.510 -1.557 0.000 2.376 203 c HN 0.780 nan 8.230 nan 0.000 0.534 204 N N 1.809 120.239 118.700 -0.451 0.000 2.469 204 N HA 0.552 5.291 4.740 -0.002 0.000 0.253 204 N C -1.026 174.340 175.510 -0.241 0.000 0.970 204 N CA -0.469 52.426 53.050 -0.258 0.000 0.940 204 N CB 1.665 40.051 38.487 -0.168 0.000 1.128 204 N HN 0.625 nan 8.380 nan 0.000 0.503 205 V N 2.155 121.948 119.914 -0.201 0.000 2.417 205 V HA 0.392 4.511 4.120 -0.002 0.000 0.291 205 V C -0.347 175.670 176.094 -0.127 0.000 1.024 205 V CA -0.733 61.459 62.300 -0.180 0.000 0.861 205 V CB 1.255 32.959 31.823 -0.198 0.000 0.985 205 V HN 0.674 nan 8.190 nan 0.000 0.436 206 N N 2.570 121.205 118.700 -0.108 0.000 2.354 206 N HA 0.347 5.086 4.740 -0.002 0.000 0.287 206 N C -1.158 174.333 175.510 -0.032 0.000 1.016 206 N CA -0.512 52.499 53.050 -0.065 0.000 0.871 206 N CB 1.254 39.703 38.487 -0.063 0.000 1.299 206 N HN 0.755 nan 8.380 nan 0.000 0.482 207 H N 3.015 122.008 119.070 -0.127 0.000 2.736 207 H HA 0.381 4.935 4.556 -0.002 0.000 0.271 207 H C 0.664 175.952 175.328 -0.067 0.000 1.184 207 H CA -0.380 55.594 56.048 -0.122 0.000 1.378 207 H CB 0.639 30.324 29.762 -0.129 0.000 1.428 207 H HN 0.512 nan 8.280 nan 0.000 0.500 208 K N 3.582 123.830 120.400 -0.254 0.000 2.020 208 K HA -0.118 4.200 4.320 -0.002 0.000 0.212 208 K C -0.905 175.494 176.600 -0.336 0.000 1.050 208 K CA 1.878 58.025 56.287 -0.234 0.000 0.929 208 K CB -0.926 31.484 32.500 -0.151 0.000 0.714 208 K HN 0.478 nan 8.250 nan 0.000 0.443 209 P HA -0.172 nan 4.420 nan 0.000 0.217 209 P C 1.167 178.307 177.300 -0.266 0.000 1.148 209 P CA 1.781 64.651 63.100 -0.383 0.000 0.834 209 P CB 0.027 31.483 31.700 -0.408 0.000 0.783 210 S N -3.636 111.859 115.700 -0.341 0.000 2.539 210 S HA 0.133 4.602 4.470 -0.002 0.000 0.221 210 S C 0.564 175.148 174.600 -0.027 0.000 0.987 210 S CA -0.361 57.818 58.200 -0.035 0.000 0.929 210 S CB -0.860 62.458 63.200 0.197 0.000 0.832 210 S HN -0.032 nan 8.310 nan 0.000 0.492 211 N N 1.456 120.100 118.700 -0.092 0.000 2.721 211 N HA -0.114 4.624 4.740 -0.002 0.000 0.249 211 N C -1.074 174.425 175.510 -0.018 0.000 1.072 211 N CA 1.372 54.389 53.050 -0.054 0.000 0.710 211 N CB -1.976 36.488 38.487 -0.038 0.000 0.993 211 N HN 0.559 nan 8.380 nan 0.000 0.547 212 T N 0.952 115.510 114.554 0.007 0.000 2.771 212 T HA 0.420 4.769 4.350 -0.002 0.000 0.281 212 T C 0.447 175.146 174.700 -0.000 0.000 0.982 212 T CA -0.539 61.575 62.100 0.022 0.000 0.978 212 T CB 1.866 70.774 68.868 0.067 0.000 0.930 212 T HN 0.009 nan 8.240 nan 0.000 0.447 213 K N 2.281 122.668 120.400 -0.022 0.000 2.323 213 K HA 0.708 5.027 4.320 -0.002 0.000 0.259 213 K C -1.212 175.356 176.600 -0.054 0.000 0.947 213 K CA -0.847 55.414 56.287 -0.043 0.000 0.819 213 K CB 2.250 34.724 32.500 -0.043 0.000 1.109 213 K HN 0.276 nan 8.250 nan 0.000 0.429 214 V N 2.633 122.500 119.914 -0.078 0.000 2.531 214 V HA 0.231 4.350 4.120 -0.002 0.000 0.301 214 V C -1.046 174.983 176.094 -0.110 0.000 1.034 214 V CA -0.953 61.294 62.300 -0.089 0.000 0.865 214 V CB 1.952 33.712 31.823 -0.106 0.000 0.995 214 V HN 0.736 nan 8.190 nan 0.000 0.424 215 D N 3.905 124.251 120.400 -0.090 0.000 2.441 215 D HA 0.342 4.981 4.640 -0.002 0.000 0.231 215 D C -0.372 175.880 176.300 -0.080 0.000 1.073 215 D CA -0.547 53.394 54.000 -0.098 0.000 0.850 215 D CB 2.221 42.979 40.800 -0.069 0.000 1.062 215 D HN 0.320 nan 8.370 nan 0.000 0.524 216 K N 1.868 122.205 120.400 -0.105 0.000 2.240 216 K HA 0.215 4.534 4.320 -0.002 0.000 0.271 216 K C -0.426 176.167 176.600 -0.012 0.000 1.018 216 K CA -0.684 55.570 56.287 -0.055 0.000 0.874 216 K CB 1.128 33.591 32.500 -0.060 0.000 1.098 216 K HN 0.041 nan 8.250 nan 0.000 0.458 217 K N 3.236 123.660 120.400 0.039 0.000 2.276 217 K HA 0.281 4.600 4.320 -0.002 0.000 0.283 217 K C -1.044 175.642 176.600 0.143 0.000 1.044 217 K CA -0.617 55.728 56.287 0.097 0.000 0.944 217 K CB 0.723 33.268 32.500 0.075 0.000 1.012 217 K HN 0.365 nan 8.250 nan 0.000 0.472 218 V N 4.315 124.367 119.914 0.230 0.000 2.435 218 V HA 0.373 4.492 4.120 -0.002 0.000 0.290 218 V C -0.371 175.852 176.094 0.213 0.000 1.030 218 V CA -0.625 61.816 62.300 0.235 0.000 0.881 218 V CB 1.355 33.371 31.823 0.322 0.000 0.983 218 V HN 0.877 nan 8.190 nan 0.000 0.445 219 E N 4.204 124.496 120.200 0.153 0.000 2.433 219 E HA 0.521 4.869 4.350 -0.002 0.000 0.273 219 E C -2.821 173.837 176.600 0.096 0.000 0.950 219 E CA -2.080 54.395 56.400 0.126 0.000 0.796 219 E CB 2.499 32.258 29.700 0.099 0.000 1.330 219 E HN 0.444 nan 8.360 nan 0.000 0.455 220 P HA 0.110 nan 4.420 nan 0.000 0.271 220 P C -0.344 176.987 177.300 0.052 0.000 1.218 220 P CA -0.097 63.038 63.100 0.059 0.000 0.780 220 P CB 0.240 31.970 31.700 0.050 0.000 0.901 221 K N 0.000 120.426 120.400 0.043 0.000 2.780 221 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 221 K CA 0.000 56.310 56.287 0.038 0.000 0.838 221 K CB 0.000 32.518 32.500 0.029 0.000 1.064 221 K HN 0.000 nan 8.250 nan 0.000 0.543