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 1sq7_1_A DATA FIRST_RESID 2 DATA SEQUENCE APRKFFVGGN WKMNGDKKSL GELIHTLNGA KLSADTEVVC GAPSIYLDFA DATA SEQUENCE RQKLDAKIGV AAQNCYKVPK GAFTGEISPA MIKDIGAAWV ILGHSERRHV DATA SEQUENCE FGESDELIGQ KVAHALAEGL GVIACIGEKL DEREAGITEK VVFEQTKAIA DATA SEQUENCE DNVKDWSKVV LAYEPVWAIG TGLWATPQQA QEVHEKLRGW LKSHVSDAVA DATA SEQUENCE QSTRIIYGGS VTGGNCKELA SQHDVDGFLV GGASLKPEFV DIINAKH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.606 177.584 0.036 0.000 1.274 2 A CA 0.000 52.056 52.037 0.032 0.000 0.836 2 A CB 0.000 19.016 19.000 0.026 0.000 0.831 3 P HA 0.602 nan 4.420 nan 0.000 0.277 3 P C -0.709 176.625 177.300 0.058 0.000 1.240 3 P CA -0.280 62.843 63.100 0.037 0.000 0.798 3 P CB 0.371 32.087 31.700 0.027 0.000 0.979 4 R N 1.245 121.785 120.500 0.066 0.000 2.265 4 R HA 0.245 4.588 4.340 0.005 0.000 0.314 4 R C 0.390 176.766 176.300 0.126 0.000 1.053 4 R CA -0.676 55.478 56.100 0.091 0.000 0.931 4 R CB 0.836 31.188 30.300 0.086 0.000 1.024 4 R HN 0.403 nan 8.270 nan 0.000 0.457 5 K N 3.688 124.175 120.400 0.146 0.000 2.447 5 K HA -0.018 4.305 4.320 0.005 0.000 0.281 5 K C -0.347 176.402 176.600 0.248 0.000 1.031 5 K CA 0.108 56.507 56.287 0.187 0.000 1.019 5 K CB 0.375 32.984 32.500 0.182 0.000 0.918 5 K HN 0.431 nan 8.250 nan 0.000 0.476 6 F N 4.356 124.355 119.950 0.081 0.000 2.607 6 F HA -0.019 4.512 4.527 0.006 0.000 0.374 6 F C -0.260 175.613 175.800 0.122 0.000 1.104 6 F CA 0.162 58.202 58.000 0.067 0.000 1.296 6 F CB 0.279 39.296 39.000 0.027 0.000 1.085 6 F HN 0.440 nan 8.300 nan 0.000 0.584 7 F N 6.928 126.587 119.950 -0.485 0.000 2.553 7 F HA 0.510 5.040 4.527 0.005 0.000 0.335 7 F C -1.677 173.845 175.800 -0.462 0.000 1.148 7 F CA -0.763 57.029 58.000 -0.348 0.000 0.963 7 F CB 1.049 39.910 39.000 -0.232 0.000 1.217 7 F HN 0.063 nan 8.300 nan 0.000 0.441 8 V N 5.848 125.402 119.914 -0.599 0.000 2.350 8 V HA 0.639 4.762 4.120 0.005 0.000 0.285 8 V C 0.376 176.258 176.094 -0.354 0.000 1.014 8 V CA -0.567 61.549 62.300 -0.306 0.000 0.831 8 V CB 1.129 32.848 31.823 -0.173 0.000 1.000 8 V HN 0.900 nan 8.190 nan 0.000 0.433 9 G N 2.757 111.482 108.800 -0.125 0.000 2.389 9 G HA2 0.604 4.567 3.960 0.005 0.000 0.328 9 G HA3 0.604 4.567 3.960 0.005 0.000 0.328 9 G C -0.006 174.971 174.900 0.129 0.000 1.133 9 G CA -0.503 44.558 45.100 -0.066 0.000 0.891 9 G HN 0.953 nan 8.290 nan 0.000 0.485 10 G N 0.675 109.473 108.800 -0.002 0.000 2.866 10 G HA2 0.315 4.279 3.960 0.005 0.000 0.318 10 G HA3 0.315 4.279 3.960 0.005 0.000 0.318 10 G C -0.370 174.363 174.900 -0.279 0.000 1.336 10 G CA -0.629 44.335 45.100 -0.228 0.000 1.067 10 G HN 0.523 nan 8.290 nan 0.000 0.515 11 N N 2.200 120.825 118.700 -0.125 0.000 2.402 11 N HA 0.044 4.787 4.740 0.005 0.000 0.259 11 N C 0.803 176.334 175.510 0.036 0.000 1.167 11 N CA -0.865 52.123 53.050 -0.103 0.000 0.949 11 N CB 0.353 38.813 38.487 -0.046 0.000 1.212 11 N HN 0.509 nan 8.380 nan 0.000 0.493 12 W N 3.891 125.116 121.300 -0.125 0.000 2.519 12 W HA 0.059 4.722 4.660 0.005 0.000 0.266 12 W C 1.118 177.592 176.519 -0.075 0.000 1.253 12 W CA -0.161 57.120 57.345 -0.108 0.000 1.274 12 W CB -0.606 28.808 29.460 -0.077 0.000 1.114 12 W HN 0.499 nan 8.180 nan 0.000 0.596 13 K N -1.414 119.052 120.400 0.110 0.000 1.705 13 K HA -0.328 3.995 4.320 0.005 0.000 0.508 13 K C 0.218 176.871 176.600 0.087 0.000 1.840 13 K CA 1.094 57.401 56.287 0.033 0.000 0.816 13 K CB -1.585 30.921 32.500 0.010 0.000 1.348 13 K HN 0.016 nan 8.250 nan 0.000 0.681 14 M N 2.630 122.270 119.600 0.068 0.000 3.213 14 M HA 0.113 4.596 4.480 0.005 0.000 0.275 14 M C -1.111 175.239 176.300 0.083 0.000 1.424 14 M CA 0.143 55.493 55.300 0.083 0.000 1.561 14 M CB -0.307 32.334 32.600 0.068 0.000 1.109 14 M HN 0.296 nan 8.290 nan 0.000 0.552 15 N N 2.241 121.003 118.700 0.104 0.000 2.308 15 N HA 0.677 5.421 4.740 0.005 0.000 0.283 15 N C -0.638 174.885 175.510 0.023 0.000 1.105 15 N CA 0.140 53.219 53.050 0.048 0.000 0.840 15 N CB 2.245 40.735 38.487 0.005 0.000 1.633 15 N HN 0.758 nan 8.380 nan 0.000 0.476 16 G N 1.474 110.257 108.800 -0.030 0.000 2.712 16 G HA2 -0.085 3.879 3.960 0.005 0.000 0.683 16 G HA3 -0.085 3.879 3.960 0.005 0.000 0.683 16 G C -1.502 173.305 174.900 -0.155 0.000 1.320 16 G CA -0.379 44.643 45.100 -0.130 0.000 0.847 16 G HN 0.824 nan 8.290 nan 0.000 0.553 17 D N -1.428 118.788 120.400 -0.307 0.000 2.636 17 D HA 0.636 5.279 4.640 0.005 0.000 0.275 17 D C 1.104 177.031 176.300 -0.621 0.000 1.130 17 D CA -0.747 53.005 54.000 -0.413 0.000 1.031 17 D CB 0.921 41.646 40.800 -0.125 0.000 1.451 17 D HN 0.523 nan 8.370 nan 0.000 0.505 18 K N -0.507 119.512 120.400 -0.634 0.000 2.127 18 K HA -0.254 4.069 4.320 0.005 0.000 0.208 18 K C 1.734 178.155 176.600 -0.298 0.000 1.047 18 K CA 1.826 57.692 56.287 -0.702 0.000 0.927 18 K CB -0.070 32.063 32.500 -0.611 0.000 0.716 18 K HN 0.425 nan 8.250 nan 0.000 0.450 19 K N 0.488 120.768 120.400 -0.200 0.000 2.007 19 K HA -0.131 4.193 4.320 0.005 0.000 0.206 19 K C 2.230 178.768 176.600 -0.103 0.000 1.047 19 K CA 1.852 58.076 56.287 -0.106 0.000 0.937 19 K CB -0.135 32.313 32.500 -0.088 0.000 0.718 19 K HN 0.145 nan 8.250 nan 0.000 0.438 20 S N 0.311 115.921 115.700 -0.150 0.000 2.387 20 S HA -0.101 4.373 4.470 0.005 0.000 0.226 20 S C 1.945 176.424 174.600 -0.201 0.000 1.026 20 S CA 0.808 58.913 58.200 -0.158 0.000 0.972 20 S CB -0.328 62.771 63.200 -0.167 0.000 0.814 20 S HN 0.241 nan 8.310 nan 0.000 0.477 21 L N 2.125 123.198 121.223 -0.251 0.000 2.291 21 L HA 0.256 4.599 4.340 0.005 0.000 0.214 21 L C 2.654 179.501 176.870 -0.038 0.000 1.120 21 L CA 1.315 55.990 54.840 -0.274 0.000 0.799 21 L CB -1.258 40.635 42.059 -0.275 0.000 0.925 21 L HN 0.522 nan 8.230 nan 0.000 0.446 22 G N -1.125 107.721 108.800 0.078 0.000 2.394 22 G HA2 -0.196 3.767 3.960 0.005 0.000 0.215 22 G HA3 -0.196 3.767 3.960 0.005 0.000 0.215 22 G C 1.520 176.455 174.900 0.057 0.000 1.165 22 G CA 0.420 45.613 45.100 0.154 0.000 0.784 22 G HN 0.422 nan 8.290 nan 0.000 0.535 23 E N -0.163 120.040 120.200 0.004 0.000 2.107 23 E HA 0.026 4.379 4.350 0.005 0.000 0.191 23 E C 2.365 178.977 176.600 0.020 0.000 0.982 23 E CA 0.262 56.672 56.400 0.017 0.000 0.809 23 E CB -0.116 29.571 29.700 -0.021 0.000 0.756 23 E HN 0.400 nan 8.360 nan 0.000 0.459 24 L N 0.957 122.140 121.223 -0.067 0.000 1.994 24 L HA -0.197 4.146 4.340 0.005 0.000 0.208 24 L C 2.263 179.126 176.870 -0.012 0.000 1.071 24 L CA 1.365 56.140 54.840 -0.108 0.000 0.745 24 L CB -0.104 41.757 42.059 -0.331 0.000 0.892 24 L HN 0.139 nan 8.230 nan 0.000 0.431 25 I N -0.732 119.844 120.570 0.011 0.000 2.286 25 I HA -0.341 3.832 4.170 0.005 0.000 0.248 25 I C 2.473 178.644 176.117 0.090 0.000 1.115 25 I CA 1.379 62.728 61.300 0.081 0.000 1.392 25 I CB -0.400 37.637 38.000 0.062 0.000 1.065 25 I HN 0.418 nan 8.210 nan 0.000 0.418 26 H N 0.647 119.718 119.070 0.001 0.000 2.387 26 H HA -0.143 4.416 4.556 0.005 0.000 0.299 26 H C 2.206 177.540 175.328 0.011 0.000 1.090 26 H CA 2.133 58.183 56.048 0.003 0.000 1.332 26 H CB -0.099 29.662 29.762 -0.001 0.000 1.386 26 H HN 0.131 nan 8.280 nan 0.000 0.516 27 T N 0.553 115.107 114.554 0.001 0.000 2.777 27 T HA -0.070 4.283 4.350 0.005 0.000 0.266 27 T C 2.211 176.891 174.700 -0.033 0.000 1.040 27 T CA 1.274 63.351 62.100 -0.038 0.000 1.141 27 T CB -0.208 68.672 68.868 0.021 0.000 0.868 27 T HN 0.243 nan 8.240 nan 0.000 0.444 28 L N 1.023 122.261 121.223 0.025 0.000 2.093 28 L HA -0.067 4.276 4.340 0.005 0.000 0.208 28 L C 2.435 179.306 176.870 0.002 0.000 1.085 28 L CA 0.875 55.746 54.840 0.052 0.000 0.755 28 L CB -0.551 41.593 42.059 0.142 0.000 0.904 28 L HN 0.183 nan 8.230 nan 0.000 0.435 29 N N 0.326 119.009 118.700 -0.029 0.000 2.244 29 N HA -0.100 4.644 4.740 0.005 0.000 0.183 29 N C 1.732 177.189 175.510 -0.089 0.000 1.016 29 N CA 1.411 54.432 53.050 -0.049 0.000 0.866 29 N CB -0.312 38.148 38.487 -0.046 0.000 0.980 29 N HN 0.300 nan 8.380 nan 0.000 0.430 30 G N -0.988 107.720 108.800 -0.153 0.000 2.939 30 G HA2 0.354 4.317 3.960 0.005 0.000 0.210 30 G HA3 0.354 4.317 3.960 0.005 0.000 0.210 30 G C 0.364 175.211 174.900 -0.089 0.000 1.160 30 G CA 0.273 45.285 45.100 -0.148 0.000 0.770 30 G HN 0.414 nan 8.290 nan 0.000 0.543 31 A N 0.141 122.921 122.820 -0.066 0.000 2.332 31 A HA 0.587 4.911 4.320 0.005 0.000 0.258 31 A C 0.311 177.871 177.584 -0.040 0.000 1.087 31 A CA -0.418 51.593 52.037 -0.044 0.000 0.802 31 A CB 0.462 19.445 19.000 -0.028 0.000 1.042 31 A HN 0.145 nan 8.150 nan 0.000 0.489 32 K N 1.746 122.124 120.400 -0.037 0.000 2.150 32 K HA 0.381 4.704 4.320 0.005 0.000 0.261 32 K C -0.965 175.609 176.600 -0.043 0.000 1.127 32 K CA 0.100 56.364 56.287 -0.039 0.000 0.989 32 K CB -0.474 32.003 32.500 -0.038 0.000 1.475 32 K HN 0.595 nan 8.250 nan 0.000 0.391 33 L N 1.565 122.762 121.223 -0.043 0.000 2.334 33 L HA 0.242 4.585 4.340 0.005 0.000 0.277 33 L C 0.659 177.499 176.870 -0.050 0.000 1.075 33 L CA -0.643 54.169 54.840 -0.045 0.000 0.804 33 L CB 1.567 43.600 42.059 -0.043 0.000 1.174 33 L HN 0.414 nan 8.230 nan 0.000 0.438 34 S N 1.184 116.857 115.700 -0.045 0.000 2.562 34 S HA 0.257 4.730 4.470 0.005 0.000 0.281 34 S C 1.032 175.613 174.600 -0.032 0.000 1.333 34 S CA 0.024 58.178 58.200 -0.077 0.000 1.052 34 S CB 1.375 64.546 63.200 -0.048 0.000 0.884 34 S HN 0.708 nan 8.310 nan 0.000 0.506 35 A N 3.500 126.291 122.820 -0.048 0.000 2.067 35 A HA 0.050 4.373 4.320 0.005 0.000 0.217 35 A C 1.424 179.029 177.584 0.034 0.000 1.156 35 A CA 1.049 53.081 52.037 -0.008 0.000 0.683 35 A CB -0.349 18.640 19.000 -0.018 0.000 0.808 35 A HN 0.834 nan 8.150 nan 0.000 0.455 36 D N -0.157 120.277 120.400 0.057 0.000 2.355 36 D HA 0.045 4.688 4.640 0.005 0.000 0.218 36 D C -0.070 176.339 176.300 0.181 0.000 1.004 36 D CA 0.731 54.804 54.000 0.122 0.000 0.880 36 D CB 0.043 40.942 40.800 0.165 0.000 0.911 36 D HN 0.228 nan 8.370 nan 0.000 0.528 37 T N 0.620 115.272 114.554 0.164 0.000 2.771 37 T HA 0.201 4.554 4.350 0.005 0.000 0.281 37 T C -0.053 174.676 174.700 0.048 0.000 0.982 37 T CA -0.617 61.597 62.100 0.189 0.000 0.978 37 T CB 2.179 71.180 68.868 0.222 0.000 0.930 37 T HN -0.077 nan 8.240 nan 0.000 0.447 38 E N 3.305 123.499 120.200 -0.010 0.000 2.105 38 E HA 0.360 4.713 4.350 0.005 0.000 0.285 38 E C -0.820 175.544 176.600 -0.394 0.000 1.055 38 E CA -0.477 55.850 56.400 -0.122 0.000 0.843 38 E CB 0.453 30.150 29.700 -0.006 0.000 1.067 38 E HN 0.316 nan 8.360 nan 0.000 0.398 39 V N 4.889 124.637 119.914 -0.276 0.000 2.472 39 V HA 0.388 4.511 4.120 0.005 0.000 0.290 39 V C -0.186 175.726 176.094 -0.304 0.000 1.037 39 V CA -0.704 61.420 62.300 -0.293 0.000 0.908 39 V CB 1.644 33.388 31.823 -0.131 0.000 0.985 39 V HN 0.450 nan 8.190 nan 0.000 0.454 40 V N 3.269 122.962 119.914 -0.367 0.000 2.686 40 V HA 0.355 4.478 4.120 0.005 0.000 0.306 40 V C -0.569 175.393 176.094 -0.220 0.000 1.065 40 V CA -0.474 61.629 62.300 -0.328 0.000 0.894 40 V CB 2.117 33.572 31.823 -0.613 0.000 1.004 40 V HN 0.990 nan 8.190 nan 0.000 0.424 41 C N 3.731 122.888 119.300 -0.239 0.000 2.273 41 C HA 0.637 5.100 4.460 0.005 0.000 0.328 41 C C 1.110 175.685 174.990 -0.691 0.000 1.275 41 C CA -0.735 57.985 59.018 -0.497 0.000 1.704 41 C CB 0.430 27.883 27.740 -0.479 0.000 2.326 41 C HN 1.075 nan 8.230 nan 0.000 0.517 42 G N 3.066 111.406 108.800 -0.767 0.000 2.770 42 G HA2 0.503 4.466 3.960 0.005 0.000 0.307 42 G HA3 0.503 4.466 3.960 0.005 0.000 0.307 42 G C 0.250 174.744 174.900 -0.677 0.000 0.863 42 G CA 0.080 44.852 45.100 -0.547 0.000 1.595 42 G HN 1.074 nan 8.290 nan 0.000 0.496 43 A N 4.388 126.866 122.820 -0.569 0.000 2.302 43 A HA 0.837 5.160 4.320 0.005 0.000 0.285 43 A C -2.175 175.448 177.584 0.065 0.000 1.105 43 A CA -1.474 50.444 52.037 -0.199 0.000 0.816 43 A CB 0.930 19.891 19.000 -0.065 0.000 1.067 43 A HN 0.455 nan 8.150 nan 0.000 0.489 44 P HA 0.070 nan 4.420 nan 0.000 0.269 44 P C 0.975 178.344 177.300 0.114 0.000 1.215 44 P CA 0.359 63.560 63.100 0.168 0.000 0.780 44 P CB 0.666 32.517 31.700 0.252 0.000 0.898 45 S N 2.201 117.918 115.700 0.028 0.000 2.370 45 S HA -0.209 4.264 4.470 0.005 0.000 0.226 45 S C 1.851 176.436 174.600 -0.025 0.000 1.033 45 S CA 1.020 59.222 58.200 0.003 0.000 1.011 45 S CB -1.391 61.795 63.200 -0.023 0.000 0.852 45 S HN 0.486 nan 8.310 nan 0.000 0.457 46 I N -0.132 120.363 120.570 -0.124 0.000 2.756 46 I HA -0.072 4.101 4.170 0.005 0.000 0.262 46 I C 0.816 176.735 176.117 -0.329 0.000 1.225 46 I CA 1.100 62.232 61.300 -0.280 0.000 1.472 46 I CB 0.050 37.773 38.000 -0.462 0.000 1.094 46 I HN 0.326 nan 8.210 nan 0.000 0.454 47 Y N -1.064 119.302 120.300 0.111 0.000 2.612 47 Y HA 0.225 4.778 4.550 0.006 0.000 0.250 47 Y C 1.629 177.681 175.900 0.254 0.000 1.175 47 Y CA -0.533 57.691 58.100 0.207 0.000 1.205 47 Y CB 0.338 38.951 38.460 0.255 0.000 1.201 47 Y HN 0.027 nan 8.280 nan 0.000 0.532 48 L N -0.098 121.276 121.223 0.253 0.000 2.027 48 L HA -0.207 4.136 4.340 0.005 0.000 0.206 48 L C 2.266 179.235 176.870 0.166 0.000 1.074 48 L CA 1.516 56.457 54.840 0.170 0.000 0.745 48 L CB -0.201 41.912 42.059 0.090 0.000 0.898 48 L HN 0.263 nan 8.230 nan 0.000 0.433 49 D N -0.032 120.468 120.400 0.167 0.000 2.092 49 D HA -0.283 4.360 4.640 0.005 0.000 0.193 49 D C 2.061 178.478 176.300 0.194 0.000 0.994 49 D CA 1.417 55.507 54.000 0.149 0.000 0.828 49 D CB -0.128 40.752 40.800 0.134 0.000 0.963 49 D HN 0.256 nan 8.370 nan 0.000 0.450 50 F N 0.958 120.989 119.950 0.135 0.000 2.126 50 F HA -0.167 4.364 4.527 0.005 0.000 0.299 50 F C 2.106 177.992 175.800 0.144 0.000 1.096 50 F CA 2.020 60.108 58.000 0.147 0.000 1.255 50 F CB -0.233 38.893 39.000 0.210 0.000 0.997 50 F HN 0.007 nan 8.300 nan 0.000 0.479 51 A N 0.467 123.352 122.820 0.107 0.000 1.898 51 A HA -0.169 4.154 4.320 0.005 0.000 0.216 51 A C 2.140 179.702 177.584 -0.038 0.000 1.181 51 A CA 1.620 53.670 52.037 0.021 0.000 0.620 51 A CB -0.750 18.383 19.000 0.223 0.000 0.819 51 A HN 0.418 nan 8.150 nan 0.000 0.442 52 R N 0.100 120.606 120.500 0.009 0.000 2.096 52 R HA -0.117 4.227 4.340 0.005 0.000 0.235 52 R C 2.163 178.449 176.300 -0.024 0.000 1.127 52 R CA 2.119 58.222 56.100 0.006 0.000 0.968 52 R CB -0.642 29.676 30.300 0.031 0.000 0.861 52 R HN 0.694 nan 8.270 nan 0.000 0.440 53 Q N -0.246 119.523 119.800 -0.051 0.000 2.016 53 Q HA -0.100 4.243 4.340 0.005 0.000 0.200 53 Q C 1.877 177.814 176.000 -0.105 0.000 0.978 53 Q CA 1.566 57.333 55.803 -0.060 0.000 0.833 53 Q CB -0.041 28.672 28.738 -0.042 0.000 0.895 53 Q HN 0.139 nan 8.270 nan 0.000 0.427 54 K N 0.497 120.759 120.400 -0.229 0.000 2.057 54 K HA -0.003 4.320 4.320 0.005 0.000 0.206 54 K C 0.857 177.399 176.600 -0.096 0.000 1.050 54 K CA 0.491 56.645 56.287 -0.221 0.000 0.935 54 K CB -0.330 31.892 32.500 -0.462 0.000 0.715 54 K HN 0.197 nan 8.250 nan 0.000 0.439 55 L N 2.695 123.878 121.223 -0.067 0.000 2.456 55 L HA -0.012 4.331 4.340 0.005 0.000 0.272 55 L C 0.334 177.207 176.870 0.004 0.000 1.189 55 L CA -0.242 54.598 54.840 0.000 0.000 0.846 55 L CB 0.309 42.389 42.059 0.035 0.000 1.111 55 L HN 0.071 nan 8.230 nan 0.000 0.475 56 D N 1.531 121.939 120.400 0.014 0.000 2.400 56 D HA 0.023 4.666 4.640 0.005 0.000 0.238 56 D C 0.798 177.109 176.300 0.020 0.000 1.157 56 D CA 0.353 54.361 54.000 0.013 0.000 0.889 56 D CB 1.204 42.011 40.800 0.011 0.000 1.199 56 D HN 0.646 nan 8.370 nan 0.000 0.436 57 A N 2.685 125.517 122.820 0.020 0.000 1.978 57 A HA -0.240 4.083 4.320 0.005 0.000 0.220 57 A C 1.844 179.449 177.584 0.035 0.000 1.170 57 A CA 1.822 53.875 52.037 0.027 0.000 0.636 57 A CB -0.507 18.508 19.000 0.024 0.000 0.810 57 A HN 0.704 nan 8.150 nan 0.000 0.448 58 K N -0.433 119.984 120.400 0.029 0.000 2.209 58 K HA -0.003 4.320 4.320 0.005 0.000 0.204 58 K C 0.200 176.818 176.600 0.031 0.000 1.048 58 K CA 0.874 57.179 56.287 0.030 0.000 0.940 58 K CB -0.423 32.088 32.500 0.018 0.000 0.729 58 K HN 0.447 nan 8.250 nan 0.000 0.451 59 I N 2.657 123.245 120.570 0.029 0.000 2.325 59 I HA 0.154 4.327 4.170 0.005 0.000 0.291 59 I C 0.705 176.846 176.117 0.040 0.000 1.019 59 I CA -0.729 60.585 61.300 0.024 0.000 1.302 59 I CB 1.401 39.425 38.000 0.039 0.000 1.401 59 I HN 0.169 nan 8.210 nan 0.000 0.485 60 G N 5.387 114.214 108.800 0.045 0.000 2.634 60 G HA2 0.463 4.426 3.960 0.005 0.000 0.255 60 G HA3 0.463 4.426 3.960 0.005 0.000 0.255 60 G C -0.534 174.400 174.900 0.055 0.000 1.205 60 G CA -0.248 44.923 45.100 0.119 0.000 0.884 60 G HN 0.380 nan 8.290 nan 0.000 0.549 61 V N 0.013 119.997 119.914 0.117 0.000 2.656 61 V HA 0.739 4.863 4.120 0.005 0.000 0.307 61 V C 0.177 176.331 176.094 0.101 0.000 1.051 61 V CA -0.572 61.744 62.300 0.027 0.000 0.893 61 V CB 1.527 33.359 31.823 0.015 0.000 0.999 61 V HN 1.176 nan 8.190 nan 0.000 0.426 62 A N 3.142 125.960 122.820 -0.004 0.000 2.371 62 A HA 0.941 5.264 4.320 0.005 0.000 0.311 62 A C -0.032 177.545 177.584 -0.011 0.000 1.068 62 A CA -0.264 51.813 52.037 0.066 0.000 0.744 62 A CB 1.543 20.571 19.000 0.047 0.000 1.239 62 A HN 1.386 nan 8.150 nan 0.000 0.435 63 A N 1.000 123.842 122.820 0.036 0.000 2.386 63 A HA 0.445 4.769 4.320 0.005 0.000 0.248 63 A C 0.647 178.229 177.584 -0.003 0.000 1.082 63 A CA -0.068 51.975 52.037 0.011 0.000 0.789 63 A CB 0.161 19.177 19.000 0.028 0.000 1.025 63 A HN 0.905 nan 8.150 nan 0.000 0.490 64 Q N -0.395 119.390 119.800 -0.025 0.000 2.424 64 Q HA 0.078 4.421 4.340 0.005 0.000 0.204 64 Q C -0.278 175.708 176.000 -0.024 0.000 0.933 64 Q CA 0.562 56.339 55.803 -0.043 0.000 0.929 64 Q CB 0.189 28.886 28.738 -0.069 0.000 1.037 64 Q HN 0.781 nan 8.270 nan 0.000 0.511 65 N N -1.107 117.588 118.700 -0.010 0.000 3.340 65 N HA 0.195 4.938 4.740 0.005 0.000 0.234 65 N C -1.795 173.722 175.510 0.010 0.000 1.196 65 N CA -0.590 52.458 53.050 -0.002 0.000 0.958 65 N CB 0.924 39.389 38.487 -0.037 0.000 1.608 65 N HN 0.130 nan 8.380 nan 0.000 0.515 66 C N -0.151 119.167 119.300 0.031 0.000 3.336 66 C HA 0.772 5.235 4.460 0.005 0.000 0.339 66 C C -1.072 173.981 174.990 0.104 0.000 1.468 66 C CA -0.884 58.168 59.018 0.058 0.000 1.287 66 C CB 0.376 28.151 27.740 0.059 0.000 1.682 66 C HN 0.712 nan 8.230 nan 0.000 0.451 67 Y N 1.348 121.607 120.300 -0.068 0.000 2.565 67 Y HA 0.574 5.125 4.550 0.002 0.000 0.325 67 Y C 1.556 177.367 175.900 -0.149 0.000 1.221 67 Y CA -0.689 57.322 58.100 -0.147 0.000 1.316 67 Y CB 1.286 39.605 38.460 -0.236 0.000 1.404 67 Y HN 0.854 nan 8.280 nan 0.000 0.527 68 K N 0.488 120.337 120.400 -0.918 0.000 2.374 68 K HA 0.343 4.667 4.320 0.005 0.000 0.196 68 K C -0.712 175.275 176.600 -1.022 0.000 1.023 68 K CA 0.428 56.246 56.287 -0.782 0.000 1.103 68 K CB -0.178 31.831 32.500 -0.818 0.000 0.848 68 K HN 0.255 nan 8.250 nan 0.000 0.528 69 V N -3.354 116.052 119.914 -0.847 0.000 3.102 69 V HA 0.391 4.514 4.120 0.005 0.000 0.312 69 V C -2.462 173.500 176.094 -0.219 0.000 1.135 69 V CA -2.199 59.676 62.300 -0.710 0.000 1.022 69 V CB 1.922 33.581 31.823 -0.273 0.000 1.056 69 V HN -0.238 nan 8.190 nan 0.000 0.436 70 P HA 0.063 nan 4.420 nan 0.000 0.217 70 P C -0.073 177.306 177.300 0.131 0.000 1.154 70 P CA 1.199 64.409 63.100 0.183 0.000 0.841 70 P CB 0.143 31.945 31.700 0.170 0.000 0.788 71 K N -1.704 118.773 120.400 0.130 0.000 2.533 71 K HA 0.679 5.002 4.320 0.005 0.000 0.272 71 K C -0.629 176.108 176.600 0.228 0.000 0.985 71 K CA -0.700 55.677 56.287 0.150 0.000 0.876 71 K CB 1.905 34.464 32.500 0.097 0.000 1.452 71 K HN 0.116 nan 8.250 nan 0.000 0.439 72 G N -0.549 108.380 108.800 0.215 0.000 2.359 72 G HA2 0.352 4.315 3.960 0.005 0.000 0.293 72 G HA3 0.352 4.315 3.960 0.005 0.000 0.293 72 G C -1.571 173.280 174.900 -0.082 0.000 1.300 72 G CA -0.420 44.771 45.100 0.153 0.000 0.888 72 G HN 0.732 nan 8.290 nan 0.000 0.541 73 A N 0.014 122.523 122.820 -0.519 0.000 3.037 73 A HA 0.663 4.986 4.320 0.005 0.000 0.272 73 A C -0.647 176.359 177.584 -0.963 0.000 1.723 73 A CA -0.006 51.680 52.037 -0.586 0.000 1.413 73 A CB -1.229 17.487 19.000 -0.473 0.000 1.112 73 A HN 0.979 nan 8.150 nan 0.000 0.606 74 F N 0.393 120.290 119.950 -0.088 0.000 2.769 74 F HA 0.203 4.732 4.527 0.003 0.000 0.358 74 F C 0.577 176.280 175.800 -0.162 0.000 1.285 74 F CA -0.599 57.290 58.000 -0.185 0.000 1.199 74 F CB 0.584 39.377 39.000 -0.346 0.000 1.558 74 F HN 0.136 nan 8.300 nan 0.000 0.583 75 T N 0.979 115.514 114.554 -0.031 0.000 2.934 75 T HA 0.351 4.704 4.350 0.005 0.000 0.306 75 T C 1.216 175.893 174.700 -0.039 0.000 1.042 75 T CA 1.419 63.498 62.100 -0.035 0.000 1.145 75 T CB 0.695 69.535 68.868 -0.047 0.000 0.982 75 T HN 1.017 nan 8.240 nan 0.000 0.544 76 G N 2.376 111.153 108.800 -0.039 0.000 2.199 76 G HA2 -0.185 3.779 3.960 0.005 0.000 0.254 76 G HA3 -0.185 3.779 3.960 0.005 0.000 0.254 76 G C -0.056 174.803 174.900 -0.068 0.000 0.982 76 G CA -0.272 44.796 45.100 -0.054 0.000 0.632 76 G HN 0.636 nan 8.290 nan 0.000 0.529 77 E N 0.237 120.401 120.200 -0.061 0.000 2.212 77 E HA 0.684 5.038 4.350 0.005 0.000 0.270 77 E C 0.572 177.169 176.600 -0.005 0.000 0.956 77 E CA -0.522 55.837 56.400 -0.067 0.000 0.825 77 E CB 1.985 31.584 29.700 -0.168 0.000 1.167 77 E HN 0.732 nan 8.360 nan 0.000 0.400 78 I N -1.855 118.723 120.570 0.013 0.000 2.797 78 I HA 0.584 4.757 4.170 0.005 0.000 0.307 78 I C 0.122 176.283 176.117 0.075 0.000 1.033 78 I CA -0.854 60.470 61.300 0.039 0.000 1.071 78 I CB 2.015 40.028 38.000 0.022 0.000 1.255 78 I HN 0.343 nan 8.210 nan 0.000 0.445 79 S N 2.041 117.791 115.700 0.084 0.000 2.664 79 S HA 0.625 5.098 4.470 0.005 0.000 0.304 79 S C -2.175 172.476 174.600 0.086 0.000 1.099 79 S CA -1.438 56.830 58.200 0.113 0.000 1.003 79 S CB 1.635 64.917 63.200 0.137 0.000 1.092 79 S HN 0.544 nan 8.310 nan 0.000 0.525 80 P HA -0.030 nan 4.420 nan 0.000 0.218 80 P C 1.461 178.760 177.300 -0.002 0.000 1.148 80 P CA 1.803 64.913 63.100 0.016 0.000 0.822 80 P CB -0.199 31.464 31.700 -0.062 0.000 0.784 81 A N -1.151 121.683 122.820 0.023 0.000 1.972 81 A HA -0.178 4.145 4.320 0.005 0.000 0.219 81 A C 2.109 179.704 177.584 0.019 0.000 1.169 81 A CA 1.676 53.721 52.037 0.013 0.000 0.635 81 A CB -1.283 17.739 19.000 0.037 0.000 0.810 81 A HN 0.140 nan 8.150 nan 0.000 0.446 82 M N -0.975 118.644 119.600 0.032 0.000 2.156 82 M HA 0.025 4.508 4.480 0.005 0.000 0.264 82 M C 1.981 178.296 176.300 0.024 0.000 1.067 82 M CA 1.247 56.565 55.300 0.029 0.000 1.131 82 M CB -0.422 32.199 32.600 0.035 0.000 1.368 82 M HN 0.334 nan 8.290 nan 0.000 0.416 83 I N 0.016 120.600 120.570 0.022 0.000 2.286 83 I HA -0.269 3.904 4.170 0.005 0.000 0.248 83 I C 2.617 178.741 176.117 0.011 0.000 1.115 83 I CA 1.187 62.499 61.300 0.021 0.000 1.392 83 I CB -0.394 37.618 38.000 0.021 0.000 1.065 83 I HN 0.245 nan 8.210 nan 0.000 0.418 84 K N 0.438 120.836 120.400 -0.004 0.000 2.155 84 K HA -0.214 4.109 4.320 0.005 0.000 0.203 84 K C 1.631 178.229 176.600 -0.004 0.000 1.052 84 K CA 1.566 57.843 56.287 -0.016 0.000 0.948 84 K CB -0.144 32.335 32.500 -0.035 0.000 0.728 84 K HN 0.223 nan 8.250 nan 0.000 0.448 85 D N 0.888 121.291 120.400 0.005 0.000 2.178 85 D HA -0.137 4.506 4.640 0.005 0.000 0.202 85 D C 1.525 177.836 176.300 0.018 0.000 0.974 85 D CA 0.828 54.834 54.000 0.011 0.000 0.841 85 D CB 0.075 40.884 40.800 0.015 0.000 0.953 85 D HN 0.314 nan 8.370 nan 0.000 0.478 86 I N -3.807 116.777 120.570 0.024 0.000 3.812 86 I HA 0.486 4.660 4.170 0.005 0.000 0.320 86 I C 1.458 177.594 176.117 0.032 0.000 1.276 86 I CA 0.399 61.719 61.300 0.033 0.000 1.164 86 I CB 0.315 38.343 38.000 0.046 0.000 1.009 86 I HN 0.036 nan 8.210 nan 0.000 0.431 87 G N 0.559 109.373 108.800 0.022 0.000 2.175 87 G HA2 -0.143 3.820 3.960 0.005 0.000 0.244 87 G HA3 -0.143 3.820 3.960 0.005 0.000 0.244 87 G C 0.410 175.326 174.900 0.027 0.000 0.982 87 G CA -0.125 44.987 45.100 0.021 0.000 0.641 87 G HN 0.968 nan 8.290 nan 0.000 0.527 88 A N -0.119 122.720 122.820 0.032 0.000 2.340 88 A HA 0.867 5.190 4.320 0.005 0.000 0.268 88 A C 1.150 178.751 177.584 0.028 0.000 1.100 88 A CA 0.844 52.912 52.037 0.051 0.000 0.803 88 A CB 1.177 20.212 19.000 0.057 0.000 1.043 88 A HN 1.765 nan 8.150 nan 0.000 0.488 89 A N 1.157 124.008 122.820 0.051 0.000 2.469 89 A HA 0.497 4.820 4.320 0.005 0.000 0.245 89 A C -0.229 177.183 177.584 -0.286 0.000 1.221 89 A CA -0.189 51.780 52.037 -0.113 0.000 0.946 89 A CB 0.062 18.974 19.000 -0.147 0.000 1.049 89 A HN 0.772 nan 8.150 nan 0.000 0.529 90 W N -3.029 118.276 121.300 0.007 0.000 3.032 90 W HA 0.629 5.291 4.660 0.005 0.000 0.341 90 W C -0.833 175.684 176.519 -0.003 0.000 1.202 90 W CA -0.695 56.659 57.345 0.016 0.000 1.132 90 W CB 1.749 31.243 29.460 0.057 0.000 1.465 90 W HN -0.012 nan 8.180 nan 0.000 0.576 91 V N 2.559 122.656 119.914 0.304 0.000 2.891 91 V HA 0.505 4.629 4.120 0.005 0.000 0.304 91 V C -1.297 174.888 176.094 0.153 0.000 1.171 91 V CA -0.950 61.446 62.300 0.160 0.000 0.943 91 V CB 1.686 33.558 31.823 0.081 0.000 1.037 91 V HN 0.466 nan 8.190 nan 0.000 0.427 92 I N 7.138 127.766 120.570 0.097 0.000 2.325 92 I HA 0.467 4.641 4.170 0.005 0.000 0.291 92 I C -0.492 175.671 176.117 0.078 0.000 1.019 92 I CA -0.119 61.234 61.300 0.088 0.000 1.302 92 I CB 1.062 39.098 38.000 0.060 0.000 1.401 92 I HN 0.386 nan 8.210 nan 0.000 0.485 93 L N 5.015 126.286 121.223 0.080 0.000 2.370 93 L HA 0.591 4.935 4.340 0.005 0.000 0.266 93 L C 0.896 177.809 176.870 0.071 0.000 1.002 93 L CA -0.706 54.172 54.840 0.064 0.000 0.818 93 L CB 1.923 44.004 42.059 0.035 0.000 1.325 93 L HN 0.819 nan 8.230 nan 0.000 0.418 94 G N 0.058 108.902 108.800 0.073 0.000 2.153 94 G HA2 -0.272 3.692 3.960 0.005 0.000 0.252 94 G HA3 -0.272 3.692 3.960 0.005 0.000 0.252 94 G C 0.350 175.298 174.900 0.079 0.000 0.994 94 G CA 0.167 45.306 45.100 0.066 0.000 0.698 94 G HN 0.800 nan 8.290 nan 0.000 0.521 95 H N 1.167 120.258 119.070 0.034 0.000 2.972 95 H HA 0.205 4.764 4.556 0.005 0.000 0.343 95 H C 2.126 177.485 175.328 0.051 0.000 1.054 95 H CA 1.221 57.288 56.048 0.033 0.000 1.412 95 H CB 0.915 30.698 29.762 0.035 0.000 1.385 95 H HN 0.416 nan 8.280 nan 0.000 0.600 96 S N 3.034 118.548 115.700 -0.310 0.000 2.402 96 S HA -0.204 4.270 4.470 0.005 0.000 0.233 96 S C 1.571 176.254 174.600 0.139 0.000 1.030 96 S CA 1.664 59.809 58.200 -0.092 0.000 1.003 96 S CB -0.125 62.951 63.200 -0.206 0.000 0.813 96 S HN 0.772 nan 8.310 nan 0.000 0.477 97 E N 0.685 121.090 120.200 0.341 0.000 2.150 97 E HA -0.005 4.349 4.350 0.005 0.000 0.193 97 E C 2.511 179.336 176.600 0.374 0.000 0.985 97 E CA 0.789 57.405 56.400 0.360 0.000 0.814 97 E CB 0.004 29.932 29.700 0.381 0.000 0.752 97 E HN 0.395 nan 8.360 nan 0.000 0.466 98 R N 0.510 121.224 120.500 0.357 0.000 2.092 98 R HA -0.012 4.331 4.340 0.005 0.000 0.231 98 R C 2.127 178.588 176.300 0.269 0.000 1.119 98 R CA 0.930 57.231 56.100 0.335 0.000 0.970 98 R CB -0.340 30.077 30.300 0.194 0.000 0.864 98 R HN 0.179 nan 8.270 nan 0.000 0.440 99 R N -0.694 119.926 120.500 0.200 0.000 2.090 99 R HA -0.108 4.235 4.340 0.005 0.000 0.228 99 R C 2.126 178.517 176.300 0.152 0.000 1.110 99 R CA 1.506 57.694 56.100 0.147 0.000 0.973 99 R CB -0.270 30.095 30.300 0.109 0.000 0.869 99 R HN 0.334 nan 8.270 nan 0.000 0.440 100 H N -0.039 119.068 119.070 0.061 0.000 2.337 100 H HA 0.077 4.637 4.556 0.007 0.000 0.311 100 H C 1.816 177.118 175.328 -0.043 0.000 1.054 100 H CA 1.149 57.205 56.048 0.013 0.000 1.385 100 H CB -0.099 29.666 29.762 0.006 0.000 1.437 100 H HN -0.141 nan 8.280 nan 0.000 0.553 101 V N 0.001 119.746 119.914 -0.281 0.000 2.358 101 V HA -0.146 3.978 4.120 0.005 0.000 0.246 101 V C 1.163 176.843 176.094 -0.689 0.000 1.047 101 V CA 1.748 63.688 62.300 -0.599 0.000 1.035 101 V CB -0.554 30.893 31.823 -0.627 0.000 0.658 101 V HN 0.345 nan 8.190 nan 0.000 0.452 102 F N 0.229 120.154 119.950 -0.042 0.000 2.668 102 F HA 0.545 5.074 4.527 0.003 0.000 0.301 102 F C 1.656 177.453 175.800 -0.006 0.000 1.106 102 F CA 0.205 58.194 58.000 -0.019 0.000 1.289 102 F CB -0.236 38.766 39.000 0.004 0.000 1.006 102 F HN 0.193 nan 8.300 nan 0.000 0.535 103 G N 1.200 110.049 108.800 0.082 0.000 2.379 103 G HA2 -0.322 3.641 3.960 0.005 0.000 0.297 103 G HA3 -0.322 3.641 3.960 0.005 0.000 0.297 103 G C 0.071 175.025 174.900 0.091 0.000 1.004 103 G CA -0.022 45.117 45.100 0.065 0.000 0.921 103 G HN 0.467 nan 8.290 nan 0.000 0.511 104 E N 0.764 121.034 120.200 0.117 0.000 2.299 104 E HA 0.347 4.700 4.350 0.005 0.000 0.272 104 E C 1.064 177.706 176.600 0.070 0.000 1.043 104 E CA 0.410 56.868 56.400 0.097 0.000 0.895 104 E CB 0.664 30.427 29.700 0.106 0.000 1.011 104 E HN 0.549 nan 8.360 nan 0.000 0.432 105 S N 2.619 118.351 115.700 0.053 0.000 2.669 105 S HA 0.100 4.573 4.470 0.005 0.000 0.270 105 S C 0.771 175.387 174.600 0.027 0.000 1.225 105 S CA -0.748 57.475 58.200 0.039 0.000 0.991 105 S CB 1.237 64.457 63.200 0.032 0.000 0.987 105 S HN 0.415 nan 8.310 nan 0.000 0.552 106 D N 0.835 121.247 120.400 0.020 0.000 2.144 106 D HA -0.099 4.544 4.640 0.005 0.000 0.199 106 D C 1.712 178.013 176.300 0.002 0.000 0.984 106 D CA 1.463 55.469 54.000 0.010 0.000 0.834 106 D CB -0.082 40.722 40.800 0.008 0.000 0.955 106 D HN 0.739 nan 8.370 nan 0.000 0.465 107 E N 0.207 120.409 120.200 0.003 0.000 2.028 107 E HA -0.144 4.209 4.350 0.005 0.000 0.191 107 E C 2.105 178.691 176.600 -0.023 0.000 0.988 107 E CA 0.308 56.704 56.400 -0.006 0.000 0.799 107 E CB -0.071 29.628 29.700 -0.001 0.000 0.755 107 E HN 0.063 nan 8.360 nan 0.000 0.447 108 L N 1.069 122.282 121.223 -0.017 0.000 2.042 108 L HA -0.167 4.176 4.340 0.005 0.000 0.210 108 L C 1.983 178.825 176.870 -0.046 0.000 1.076 108 L CA 1.560 56.379 54.840 -0.037 0.000 0.749 108 L CB -0.232 41.828 42.059 0.002 0.000 0.893 108 L HN 0.140 nan 8.230 nan 0.000 0.432 109 I N -0.533 120.026 120.570 -0.018 0.000 2.315 109 I HA -0.197 3.977 4.170 0.005 0.000 0.248 109 I C 2.433 178.529 176.117 -0.035 0.000 1.117 109 I CA 1.300 62.590 61.300 -0.016 0.000 1.404 109 I CB -0.926 37.076 38.000 0.003 0.000 1.071 109 I HN 0.419 nan 8.210 nan 0.000 0.419 110 G N -0.246 108.532 108.800 -0.036 0.000 2.408 110 G HA2 -0.228 3.735 3.960 0.005 0.000 0.217 110 G HA3 -0.228 3.735 3.960 0.005 0.000 0.217 110 G C 1.566 176.431 174.900 -0.059 0.000 1.150 110 G CA 0.355 45.429 45.100 -0.043 0.000 0.776 110 G HN 0.385 nan 8.290 nan 0.000 0.542 111 Q N -0.006 119.750 119.800 -0.073 0.000 2.119 111 Q HA -0.010 4.333 4.340 0.005 0.000 0.201 111 Q C 2.552 178.485 176.000 -0.112 0.000 0.972 111 Q CA 1.168 56.909 55.803 -0.104 0.000 0.847 111 Q CB -0.081 28.567 28.738 -0.150 0.000 0.903 111 Q HN 0.390 nan 8.270 nan 0.000 0.433 112 K N -0.124 120.209 120.400 -0.111 0.000 2.097 112 K HA -0.085 4.238 4.320 0.005 0.000 0.205 112 K C 2.050 178.626 176.600 -0.039 0.000 1.050 112 K CA 1.027 57.262 56.287 -0.086 0.000 0.938 112 K CB 0.043 32.502 32.500 -0.069 0.000 0.718 112 K HN 0.007 nan 8.250 nan 0.000 0.442 113 V N 1.313 121.195 119.914 -0.054 0.000 2.358 113 V HA -0.249 3.875 4.120 0.005 0.000 0.246 113 V C 2.304 178.346 176.094 -0.086 0.000 1.047 113 V CA 2.017 64.273 62.300 -0.072 0.000 1.035 113 V CB -0.578 31.188 31.823 -0.094 0.000 0.658 113 V HN 0.352 nan 8.190 nan 0.000 0.452 114 A N -0.508 122.269 122.820 -0.071 0.000 1.883 114 A HA -0.321 4.003 4.320 0.005 0.000 0.217 114 A C 2.126 179.686 177.584 -0.039 0.000 1.186 114 A CA 2.484 54.482 52.037 -0.065 0.000 0.624 114 A CB -0.856 18.116 19.000 -0.047 0.000 0.822 114 A HN 0.717 nan 8.150 nan 0.000 0.444 115 H N -0.265 118.736 119.070 -0.115 0.000 2.357 115 H HA 0.114 4.675 4.556 0.008 0.000 0.301 115 H C 2.211 177.481 175.328 -0.096 0.000 1.082 115 H CA 1.745 57.728 56.048 -0.108 0.000 1.342 115 H CB -0.298 29.384 29.762 -0.132 0.000 1.389 115 H HN 0.387 nan 8.280 nan 0.000 0.511 116 A N 0.510 123.272 122.820 -0.098 0.000 1.902 116 A HA -0.115 4.209 4.320 0.005 0.000 0.217 116 A C 2.526 180.002 177.584 -0.181 0.000 1.181 116 A CA 1.601 53.554 52.037 -0.140 0.000 0.623 116 A CB -0.899 18.062 19.000 -0.065 0.000 0.818 116 A HN 0.466 nan 8.150 nan 0.000 0.443 117 L N -0.945 120.180 121.223 -0.164 0.000 2.056 117 L HA -0.160 4.183 4.340 0.005 0.000 0.207 117 L C 3.061 179.827 176.870 -0.173 0.000 1.078 117 L CA 0.994 55.730 54.840 -0.173 0.000 0.749 117 L CB -0.498 41.456 42.059 -0.176 0.000 0.901 117 L HN 0.438 nan 8.230 nan 0.000 0.433 118 A N -0.626 122.088 122.820 -0.177 0.000 1.969 118 A HA -0.145 4.178 4.320 0.005 0.000 0.218 118 A C 2.050 179.520 177.584 -0.191 0.000 1.169 118 A CA 1.182 53.123 52.037 -0.162 0.000 0.635 118 A CB -0.235 18.685 19.000 -0.133 0.000 0.810 118 A HN 0.325 nan 8.150 nan 0.000 0.445 119 E N -1.275 118.761 120.200 -0.273 0.000 2.502 119 E HA 0.140 4.493 4.350 0.005 0.000 0.194 119 E C 1.260 177.755 176.600 -0.176 0.000 1.062 119 E CA 0.713 56.962 56.400 -0.251 0.000 0.867 119 E CB 0.002 29.490 29.700 -0.355 0.000 0.888 119 E HN 0.789 nan 8.360 nan 0.000 0.510 120 G N 0.898 109.595 108.800 -0.171 0.000 2.179 120 G HA2 -0.242 3.721 3.960 0.005 0.000 0.220 120 G HA3 -0.242 3.721 3.960 0.005 0.000 0.220 120 G C 0.354 175.138 174.900 -0.192 0.000 0.990 120 G CA 0.003 45.008 45.100 -0.158 0.000 0.646 120 G HN 0.192 nan 8.290 nan 0.000 0.517 121 L N 0.868 121.973 121.223 -0.198 0.000 2.466 121 L HA 0.587 4.931 4.340 0.005 0.000 0.257 121 L C 1.425 178.103 176.870 -0.319 0.000 1.189 121 L CA 0.015 54.715 54.840 -0.232 0.000 0.813 121 L CB 0.680 42.650 42.059 -0.148 0.000 1.118 121 L HN 0.222 nan 8.230 nan 0.000 0.471 122 G N 0.359 108.855 108.800 -0.507 0.000 2.412 122 G HA2 0.546 4.509 3.960 0.005 0.000 0.318 122 G HA3 0.546 4.509 3.960 0.005 0.000 0.318 122 G C -1.120 173.720 174.900 -0.101 0.000 1.146 122 G CA -0.317 44.375 45.100 -0.680 0.000 0.882 122 G HN 0.307 nan 8.290 nan 0.000 0.501 123 V N 1.831 121.809 119.914 0.106 0.000 2.531 123 V HA 0.329 4.452 4.120 0.005 0.000 0.301 123 V C -0.277 175.978 176.094 0.270 0.000 1.034 123 V CA -0.519 61.895 62.300 0.190 0.000 0.865 123 V CB 1.752 33.585 31.823 0.018 0.000 0.995 123 V HN 0.651 nan 8.190 nan 0.000 0.424 124 I N 4.574 125.281 120.570 0.228 0.000 2.276 124 I HA 0.504 4.677 4.170 0.005 0.000 0.290 124 I C 0.783 176.940 176.117 0.068 0.000 1.109 124 I CA -0.059 61.291 61.300 0.084 0.000 1.229 124 I CB 1.003 39.030 38.000 0.045 0.000 1.452 124 I HN 0.691 nan 8.210 nan 0.000 0.497 125 A N 5.889 128.737 122.820 0.046 0.000 2.366 125 A HA 0.511 4.835 4.320 0.005 0.000 0.272 125 A C -0.279 177.325 177.584 0.032 0.000 1.135 125 A CA -0.277 51.781 52.037 0.034 0.000 0.804 125 A CB 0.203 19.213 19.000 0.016 0.000 1.064 125 A HN 0.749 nan 8.150 nan 0.000 0.499 126 C N 3.722 123.037 119.300 0.025 0.000 2.382 126 C HA 0.778 5.242 4.460 0.005 0.000 0.327 126 C C 0.249 175.236 174.990 -0.006 0.000 1.250 126 C CA -0.570 58.446 59.018 -0.002 0.000 1.707 126 C CB -0.094 27.622 27.740 -0.040 0.000 2.272 126 C HN 0.768 nan 8.230 nan 0.000 0.506 127 I N 0.432 121.007 120.570 0.007 0.000 3.074 127 I HA 1.012 5.185 4.170 0.005 0.000 0.310 127 I C -0.303 175.856 176.117 0.069 0.000 1.153 127 I CA -0.458 60.862 61.300 0.034 0.000 0.993 127 I CB 2.203 40.231 38.000 0.047 0.000 1.237 127 I HN 0.833 nan 8.210 nan 0.000 0.443 128 G N 2.875 111.730 108.800 0.092 0.000 2.402 128 G HA2 0.269 4.233 3.960 0.005 0.000 0.301 128 G HA3 0.269 4.233 3.960 0.005 0.000 0.301 128 G C -1.788 173.191 174.900 0.132 0.000 1.615 128 G CA -0.676 44.510 45.100 0.144 0.000 0.889 128 G HN 1.008 nan 8.290 nan 0.000 0.647 129 E N 1.678 122.018 120.200 0.234 0.000 2.266 129 E HA 0.480 4.833 4.350 0.005 0.000 0.277 129 E C -0.165 176.559 176.600 0.207 0.000 1.018 129 E CA -0.317 56.185 56.400 0.171 0.000 0.840 129 E CB 1.940 31.716 29.700 0.127 0.000 1.082 129 E HN 0.391 nan 8.360 nan 0.000 0.395 130 K N 1.291 121.761 120.400 0.116 0.000 2.273 130 K HA 0.073 4.396 4.320 0.005 0.000 0.240 130 K C 1.088 177.782 176.600 0.156 0.000 1.056 130 K CA -0.536 55.813 56.287 0.103 0.000 0.910 130 K CB 0.267 32.788 32.500 0.035 0.000 1.196 130 K HN 0.359 nan 8.250 nan 0.000 0.509 131 L N 1.813 123.117 121.223 0.136 0.000 1.994 131 L HA -0.197 4.147 4.340 0.005 0.000 0.208 131 L C 1.673 178.575 176.870 0.053 0.000 1.071 131 L CA 2.032 56.959 54.840 0.146 0.000 0.745 131 L CB -0.718 41.407 42.059 0.110 0.000 0.892 131 L HN 0.852 nan 8.230 nan 0.000 0.431 132 D N -1.244 119.175 120.400 0.030 0.000 2.263 132 D HA -0.238 4.405 4.640 0.005 0.000 0.208 132 D C 1.701 177.991 176.300 -0.016 0.000 0.971 132 D CA 1.551 55.554 54.000 0.005 0.000 0.867 132 D CB -0.336 40.469 40.800 0.009 0.000 0.929 132 D HN 0.594 nan 8.370 nan 0.000 0.492 133 E N -0.345 119.847 120.200 -0.014 0.000 2.086 133 E HA -0.073 4.280 4.350 0.005 0.000 0.190 133 E C 2.125 178.668 176.600 -0.094 0.000 0.975 133 E CA 0.540 56.916 56.400 -0.039 0.000 0.813 133 E CB 0.030 29.721 29.700 -0.015 0.000 0.768 133 E HN 0.101 nan 8.360 nan 0.000 0.457 134 R N 1.863 122.283 120.500 -0.135 0.000 2.081 134 R HA -0.140 4.204 4.340 0.005 0.000 0.235 134 R C 1.647 177.795 176.300 -0.253 0.000 1.131 134 R CA 1.735 57.649 56.100 -0.309 0.000 0.960 134 R CB -0.191 29.740 30.300 -0.616 0.000 0.856 134 R HN 0.131 nan 8.270 nan 0.000 0.436 135 E N -0.302 119.805 120.200 -0.154 0.000 2.106 135 E HA -0.096 4.258 4.350 0.005 0.000 0.192 135 E C 1.793 178.337 176.600 -0.093 0.000 0.984 135 E CA 1.186 57.520 56.400 -0.110 0.000 0.806 135 E CB -0.150 29.517 29.700 -0.055 0.000 0.750 135 E HN 0.518 nan 8.360 nan 0.000 0.458 136 A N 0.132 122.904 122.820 -0.080 0.000 2.168 136 A HA 0.108 4.431 4.320 0.005 0.000 0.215 136 A C 1.855 179.391 177.584 -0.080 0.000 1.152 136 A CA 1.119 53.116 52.037 -0.066 0.000 0.716 136 A CB -0.381 18.590 19.000 -0.049 0.000 0.794 136 A HN 0.379 nan 8.150 nan 0.000 0.465 137 G N -0.487 108.245 108.800 -0.113 0.000 2.157 137 G HA2 -0.267 3.696 3.960 0.005 0.000 0.248 137 G HA3 -0.267 3.696 3.960 0.005 0.000 0.248 137 G C 0.558 175.385 174.900 -0.122 0.000 0.979 137 G CA 0.337 45.363 45.100 -0.124 0.000 0.650 137 G HN 1.305 nan 8.290 nan 0.000 0.529 138 I N -1.750 118.752 120.570 -0.113 0.000 3.862 138 I HA 0.411 4.585 4.170 0.005 0.000 0.328 138 I C 1.644 177.674 176.117 -0.144 0.000 1.474 138 I CA 0.371 61.604 61.300 -0.111 0.000 1.215 138 I CB -0.240 37.716 38.000 -0.074 0.000 1.183 138 I HN -0.089 nan 8.210 nan 0.000 0.413 139 T N 1.077 115.527 114.554 -0.174 0.000 2.635 139 T HA -0.194 4.159 4.350 0.005 0.000 0.267 139 T C 1.675 176.204 174.700 -0.285 0.000 1.040 139 T CA 2.223 64.211 62.100 -0.187 0.000 1.156 139 T CB -0.165 68.584 68.868 -0.198 0.000 0.863 139 T HN 0.573 nan 8.240 nan 0.000 0.430 140 E N 0.539 120.502 120.200 -0.396 0.000 2.070 140 E HA -0.192 4.162 4.350 0.005 0.000 0.197 140 E C 2.387 178.490 176.600 -0.828 0.000 1.004 140 E CA 1.029 56.953 56.400 -0.793 0.000 0.805 140 E CB -0.146 29.170 29.700 -0.640 0.000 0.744 140 E HN 0.327 nan 8.360 nan 0.000 0.451 141 K N 0.983 121.162 120.400 -0.369 0.000 2.097 141 K HA -0.140 4.183 4.320 0.005 0.000 0.206 141 K C 2.035 178.572 176.600 -0.106 0.000 1.049 141 K CA 0.996 57.192 56.287 -0.152 0.000 0.933 141 K CB 0.059 32.518 32.500 -0.068 0.000 0.717 141 K HN 0.010 nan 8.250 nan 0.000 0.442 142 V N 1.128 120.962 119.914 -0.134 0.000 2.346 142 V HA -0.182 3.941 4.120 0.005 0.000 0.244 142 V C 2.359 178.410 176.094 -0.072 0.000 1.037 142 V CA 1.606 63.863 62.300 -0.071 0.000 1.029 142 V CB -0.032 31.764 31.823 -0.044 0.000 0.663 142 V HN 0.345 nan 8.190 nan 0.000 0.454 143 V N -3.039 116.802 119.914 -0.122 0.000 2.809 143 V HA -0.088 4.035 4.120 0.005 0.000 0.256 143 V C 2.132 178.187 176.094 -0.065 0.000 1.080 143 V CA 1.494 63.745 62.300 -0.082 0.000 1.102 143 V CB -1.087 30.686 31.823 -0.084 0.000 0.705 143 V HN 0.462 nan 8.190 nan 0.000 0.475 144 F N 0.627 120.398 119.950 -0.299 0.000 2.293 144 F HA 0.020 4.550 4.527 0.005 0.000 0.297 144 F C 2.656 178.188 175.800 -0.447 0.000 1.089 144 F CA 1.325 59.000 58.000 -0.542 0.000 1.377 144 F CB 0.109 38.960 39.000 -0.247 0.000 1.051 144 F HN 0.241 nan 8.300 nan 0.000 0.511 145 E N 0.482 120.663 120.200 -0.032 0.000 2.072 145 E HA -0.200 4.153 4.350 0.005 0.000 0.190 145 E C 2.064 178.617 176.600 -0.079 0.000 0.982 145 E CA 0.864 57.244 56.400 -0.033 0.000 0.803 145 E CB 0.059 29.761 29.700 0.002 0.000 0.755 145 E HN 0.472 nan 8.360 nan 0.000 0.453 146 Q N -0.487 119.262 119.800 -0.084 0.000 2.079 146 Q HA -0.104 4.239 4.340 0.005 0.000 0.200 146 Q C 2.121 178.046 176.000 -0.126 0.000 0.974 146 Q CA 1.767 57.527 55.803 -0.072 0.000 0.840 146 Q CB 0.057 28.772 28.738 -0.039 0.000 0.898 146 Q HN 0.197 nan 8.270 nan 0.000 0.430 147 T N 0.930 115.332 114.554 -0.254 0.000 2.867 147 T HA -0.117 4.236 4.350 0.005 0.000 0.268 147 T C 1.641 176.093 174.700 -0.413 0.000 1.057 147 T CA 0.937 62.817 62.100 -0.366 0.000 1.136 147 T CB -0.032 68.448 68.868 -0.646 0.000 0.874 147 T HN 0.189 nan 8.240 nan 0.000 0.466 148 K N 1.068 121.189 120.400 -0.466 0.000 2.057 148 K HA 0.019 4.342 4.320 0.005 0.000 0.206 148 K C 2.506 179.123 176.600 0.029 0.000 1.050 148 K CA 1.124 57.347 56.287 -0.107 0.000 0.935 148 K CB -0.270 32.258 32.500 0.046 0.000 0.715 148 K HN 0.284 nan 8.250 nan 0.000 0.439 149 A N 0.996 123.805 122.820 -0.018 0.000 2.019 149 A HA -0.111 4.212 4.320 0.005 0.000 0.219 149 A C 1.970 179.554 177.584 -0.001 0.000 1.164 149 A CA 1.194 53.232 52.037 0.003 0.000 0.644 149 A CB -0.362 18.633 19.000 -0.008 0.000 0.805 149 A HN 0.306 nan 8.150 nan 0.000 0.449 150 I N -0.830 119.734 120.570 -0.010 0.000 2.339 150 I HA -0.114 4.060 4.170 0.005 0.000 0.245 150 I C 2.888 178.997 176.117 -0.013 0.000 1.096 150 I CA 0.855 62.138 61.300 -0.027 0.000 1.408 150 I CB -0.278 37.708 38.000 -0.024 0.000 1.092 150 I HN 0.287 nan 8.210 nan 0.000 0.423 151 A N 0.406 123.311 122.820 0.141 0.000 1.972 151 A HA -0.229 4.094 4.320 0.005 0.000 0.219 151 A C 1.817 179.533 177.584 0.219 0.000 1.169 151 A CA 1.950 54.199 52.037 0.353 0.000 0.635 151 A CB -0.578 18.852 19.000 0.716 0.000 0.810 151 A HN 0.329 nan 8.150 nan 0.000 0.446 152 D N 0.183 120.677 120.400 0.156 0.000 2.263 152 D HA -0.069 4.575 4.640 0.005 0.000 0.208 152 D C 0.880 177.201 176.300 0.035 0.000 0.971 152 D CA 0.815 54.878 54.000 0.105 0.000 0.867 152 D CB -0.170 40.683 40.800 0.088 0.000 0.929 152 D HN 0.453 nan 8.370 nan 0.000 0.492 153 N N -0.061 118.631 118.700 -0.014 0.000 2.238 153 N HA 0.057 4.801 4.740 0.005 0.000 0.222 153 N C -0.701 174.724 175.510 -0.141 0.000 1.133 153 N CA 0.049 53.061 53.050 -0.063 0.000 0.854 153 N CB 2.088 40.536 38.487 -0.065 0.000 1.041 153 N HN -0.039 nan 8.380 nan 0.000 0.510 154 V N 1.965 121.763 119.914 -0.193 0.000 2.378 154 V HA 0.236 4.359 4.120 0.005 0.000 0.288 154 V C 0.897 176.856 176.094 -0.225 0.000 1.016 154 V CA -0.559 61.512 62.300 -0.382 0.000 0.840 154 V CB 2.104 33.344 31.823 -0.970 0.000 0.994 154 V HN -0.006 nan 8.190 nan 0.000 0.431 155 K N 1.758 122.056 120.400 -0.169 0.000 2.202 155 K HA 0.184 4.507 4.320 0.005 0.000 0.201 155 K C 0.137 176.719 176.600 -0.030 0.000 1.051 155 K CA 0.329 56.581 56.287 -0.059 0.000 0.977 155 K CB 0.500 32.971 32.500 -0.047 0.000 0.792 155 K HN 0.603 nan 8.250 nan 0.000 0.469 156 D N -0.697 119.642 120.400 -0.100 0.000 2.505 156 D HA 0.136 4.780 4.640 0.005 0.000 0.250 156 D C -0.379 175.876 176.300 -0.076 0.000 1.164 156 D CA -0.576 53.408 54.000 -0.027 0.000 0.870 156 D CB 0.467 41.248 40.800 -0.031 0.000 1.160 156 D HN -0.056 nan 8.370 nan 0.000 0.549 157 W N 2.112 123.414 121.300 0.004 0.000 3.047 157 W HA -0.012 4.652 4.660 0.006 0.000 0.250 157 W C 2.316 178.841 176.519 0.009 0.000 1.314 157 W CA 0.393 57.746 57.345 0.012 0.000 1.540 157 W CB 0.160 29.636 29.460 0.026 0.000 1.127 157 W HN 0.473 nan 8.180 nan 0.000 0.679 158 S N -0.251 115.557 115.700 0.180 0.000 2.447 158 S HA -0.100 4.374 4.470 0.005 0.000 0.233 158 S C 1.476 176.119 174.600 0.072 0.000 1.006 158 S CA 0.840 59.112 58.200 0.120 0.000 0.957 158 S CB -0.150 63.095 63.200 0.075 0.000 0.773 158 S HN 0.154 nan 8.310 nan 0.000 0.507 159 K N 1.126 121.527 120.400 0.001 0.000 2.440 159 K HA 0.391 4.714 4.320 0.005 0.000 0.206 159 K C -0.777 175.795 176.600 -0.047 0.000 1.025 159 K CA -0.006 56.221 56.287 -0.101 0.000 1.135 159 K CB 0.921 33.298 32.500 -0.206 0.000 0.856 159 K HN 0.261 nan 8.250 nan 0.000 0.502 160 V N 1.181 121.138 119.914 0.072 0.000 2.680 160 V HA 0.399 4.523 4.120 0.005 0.000 0.309 160 V C -0.371 175.822 176.094 0.164 0.000 1.052 160 V CA -0.912 61.447 62.300 0.099 0.000 0.908 160 V CB 2.400 34.202 31.823 -0.035 0.000 1.001 160 V HN -0.223 nan 8.190 nan 0.000 0.431 161 V N 5.326 125.293 119.914 0.089 0.000 2.525 161 V HA 0.442 4.565 4.120 0.005 0.000 0.299 161 V C -0.378 175.706 176.094 -0.017 0.000 1.034 161 V CA -0.486 61.768 62.300 -0.077 0.000 0.863 161 V CB 1.851 33.356 31.823 -0.529 0.000 0.999 161 V HN 0.642 nan 8.190 nan 0.000 0.423 162 L N 4.086 125.330 121.223 0.034 0.000 2.305 162 L HA 0.737 5.080 4.340 0.005 0.000 0.281 162 L C 0.466 177.336 176.870 0.000 0.000 1.085 162 L CA -0.163 54.705 54.840 0.046 0.000 0.813 162 L CB 1.455 43.557 42.059 0.071 0.000 1.157 162 L HN 0.792 nan 8.230 nan 0.000 0.436 163 A N 4.037 126.867 122.820 0.017 0.000 2.310 163 A HA 0.362 4.685 4.320 0.005 0.000 0.304 163 A C -1.239 176.374 177.584 0.048 0.000 1.231 163 A CA -0.423 51.631 52.037 0.028 0.000 0.799 163 A CB 0.521 19.533 19.000 0.020 0.000 1.162 163 A HN 0.557 nan 8.150 nan 0.000 0.486 164 Y N 1.907 122.167 120.300 -0.066 0.000 2.336 164 Y HA 0.432 4.985 4.550 0.005 0.000 0.335 164 Y C 0.003 175.877 175.900 -0.043 0.000 1.046 164 Y CA -0.291 57.784 58.100 -0.041 0.000 1.198 164 Y CB 0.755 39.194 38.460 -0.035 0.000 1.182 164 Y HN 0.666 nan 8.280 nan 0.000 0.502 165 E N 8.953 128.758 120.200 -0.658 0.000 2.149 165 E HA 0.235 4.588 4.350 0.005 0.000 0.255 165 E C -2.586 173.503 176.600 -0.851 0.000 0.888 165 E CA -2.382 53.607 56.400 -0.685 0.000 0.742 165 E CB 1.095 30.544 29.700 -0.419 0.000 1.164 165 E HN 0.450 nan 8.360 nan 0.000 0.422 166 P HA 0.008 nan 4.420 nan 0.000 0.263 166 P C 0.756 177.686 177.300 -0.618 0.000 1.601 166 P CA 0.055 62.760 63.100 -0.659 0.000 1.161 166 P CB 0.600 31.919 31.700 -0.635 0.000 1.730 167 V N 3.238 122.988 119.914 -0.273 0.000 2.667 167 V HA -0.145 3.978 4.120 0.005 0.000 0.252 167 V C 2.196 178.219 176.094 -0.118 0.000 1.065 167 V CA 1.301 63.489 62.300 -0.186 0.000 1.083 167 V CB -1.284 30.484 31.823 -0.092 0.000 0.692 167 V HN 0.577 nan 8.190 nan 0.000 0.468 168 W N 1.029 122.296 121.300 -0.055 0.000 2.468 168 W HA 0.063 4.725 4.660 0.005 0.000 0.262 168 W C 1.517 178.032 176.519 -0.007 0.000 1.241 168 W CA 0.898 58.226 57.345 -0.027 0.000 1.232 168 W CB -0.720 28.736 29.460 -0.006 0.000 1.124 168 W HN 0.331 nan 8.180 nan 0.000 0.597 169 A N 0.974 123.405 122.820 -0.647 0.000 2.500 169 A HA 0.315 4.638 4.320 0.005 0.000 0.267 169 A C 0.338 177.763 177.584 -0.264 0.000 1.290 169 A CA -0.218 51.505 52.037 -0.523 0.000 0.928 169 A CB -0.395 18.058 19.000 -0.911 0.000 1.066 169 A HN 0.093 nan 8.150 nan 0.000 0.516 170 I N 0.728 121.175 120.570 -0.204 0.000 2.313 170 I HA 0.374 4.547 4.170 0.005 0.000 0.286 170 I C 1.296 177.369 176.117 -0.073 0.000 1.091 170 I CA 0.663 61.883 61.300 -0.134 0.000 1.216 170 I CB -0.446 37.468 38.000 -0.145 0.000 1.434 170 I HN 0.414 nan 8.210 nan 0.000 0.487 171 G N 4.847 113.621 108.800 -0.043 0.000 2.184 171 G HA2 -0.347 3.617 3.960 0.005 0.000 0.264 171 G HA3 -0.347 3.617 3.960 0.005 0.000 0.264 171 G C 0.889 175.790 174.900 0.000 0.000 0.975 171 G CA 0.854 45.943 45.100 -0.017 0.000 0.642 171 G HN 0.582 nan 8.290 nan 0.000 0.536 172 T N -2.657 111.902 114.554 0.009 0.000 3.067 172 T HA 0.432 4.785 4.350 0.005 0.000 0.257 172 T C 2.484 177.222 174.700 0.063 0.000 1.105 172 T CA 1.739 63.864 62.100 0.041 0.000 1.104 172 T CB 0.372 69.281 68.868 0.068 0.000 0.925 172 T HN 2.173 nan 8.240 nan 0.000 0.498 173 G N 1.164 110.004 108.800 0.067 0.000 2.234 173 G HA2 -0.187 3.776 3.960 0.005 0.000 0.235 173 G HA3 -0.187 3.776 3.960 0.005 0.000 0.235 173 G C -0.034 174.964 174.900 0.164 0.000 0.997 173 G CA 0.004 45.161 45.100 0.095 0.000 0.623 173 G HN 0.596 nan 8.290 nan 0.000 0.514 174 L N 0.931 122.258 121.223 0.172 0.000 2.418 174 L HA 0.625 4.969 4.340 0.005 0.000 0.265 174 L C 0.841 177.844 176.870 0.222 0.000 1.143 174 L CA -0.912 54.069 54.840 0.235 0.000 0.809 174 L CB 0.590 42.833 42.059 0.307 0.000 1.124 174 L HN 0.456 nan 8.230 nan 0.000 0.456 175 W N 1.209 122.535 121.300 0.043 0.000 2.936 175 W HA 0.766 5.430 4.660 0.005 0.000 0.338 175 W C -1.124 175.408 176.519 0.021 0.000 1.121 175 W CA -1.659 55.659 57.345 -0.045 0.000 1.209 175 W CB 1.300 30.759 29.460 -0.001 0.000 1.420 175 W HN 0.522 nan 8.180 nan 0.000 0.516 176 A N 3.060 125.857 122.820 -0.039 0.000 2.328 176 A HA 0.558 4.881 4.320 0.005 0.000 0.284 176 A C 0.530 178.148 177.584 0.056 0.000 1.160 176 A CA -0.152 51.906 52.037 0.035 0.000 0.818 176 A CB 0.196 19.261 19.000 0.107 0.000 1.087 176 A HN 0.617 nan 8.150 nan 0.000 0.504 177 T N 0.657 115.122 114.554 -0.148 0.000 2.849 177 T HA 0.433 4.786 4.350 0.005 0.000 0.284 177 T C -1.897 172.813 174.700 0.016 0.000 1.004 177 T CA -1.464 60.581 62.100 -0.091 0.000 1.021 177 T CB 0.800 69.526 68.868 -0.237 0.000 1.013 177 T HN 0.297 nan 8.240 nan 0.000 0.527 178 P HA -0.086 nan 4.420 nan 0.000 0.218 178 P C 1.449 178.733 177.300 -0.028 0.000 1.148 178 P CA 1.007 64.090 63.100 -0.028 0.000 0.822 178 P CB 0.036 31.747 31.700 0.019 0.000 0.784 179 Q N -0.632 119.167 119.800 -0.002 0.000 2.119 179 Q HA -0.118 4.225 4.340 0.005 0.000 0.201 179 Q C 2.283 178.290 176.000 0.012 0.000 0.972 179 Q CA 1.426 57.229 55.803 0.001 0.000 0.847 179 Q CB -0.779 27.958 28.738 -0.002 0.000 0.903 179 Q HN 0.396 nan 8.270 nan 0.000 0.433 180 Q N -0.607 119.210 119.800 0.029 0.000 2.172 180 Q HA -0.014 4.329 4.340 0.005 0.000 0.200 180 Q C 1.922 178.024 176.000 0.170 0.000 0.964 180 Q CA 1.091 56.949 55.803 0.092 0.000 0.855 180 Q CB -0.083 28.745 28.738 0.150 0.000 0.918 180 Q HN 0.412 nan 8.270 nan 0.000 0.444 181 A N 0.739 123.635 122.820 0.126 0.000 1.897 181 A HA -0.221 4.102 4.320 0.005 0.000 0.215 181 A C 2.026 179.645 177.584 0.058 0.000 1.181 181 A CA 1.446 53.575 52.037 0.153 0.000 0.620 181 A CB -0.442 18.425 19.000 -0.220 0.000 0.821 181 A HN 0.243 nan 8.150 nan 0.000 0.443 182 Q N 0.455 120.236 119.800 -0.031 0.000 2.135 182 Q HA -0.206 4.137 4.340 0.005 0.000 0.204 182 Q C 1.865 177.899 176.000 0.058 0.000 0.981 182 Q CA 2.312 58.112 55.803 -0.006 0.000 0.856 182 Q CB -0.417 28.319 28.738 -0.005 0.000 0.902 182 Q HN 0.751 nan 8.270 nan 0.000 0.425 183 E N -1.049 119.180 120.200 0.048 0.000 2.110 183 E HA -0.135 4.218 4.350 0.005 0.000 0.193 183 E C 1.679 178.292 176.600 0.022 0.000 0.988 183 E CA 1.416 57.834 56.400 0.030 0.000 0.804 183 E CB 0.144 29.851 29.700 0.011 0.000 0.745 183 E HN 0.334 nan 8.360 nan 0.000 0.458 184 V N 0.804 120.727 119.914 0.013 0.000 2.346 184 V HA -0.187 3.936 4.120 0.005 0.000 0.244 184 V C 2.220 178.286 176.094 -0.047 0.000 1.037 184 V CA 1.711 63.933 62.300 -0.130 0.000 1.029 184 V CB -0.735 30.789 31.823 -0.498 0.000 0.663 184 V HN 0.397 nan 8.190 nan 0.000 0.454 185 H N -0.105 118.919 119.070 -0.078 0.000 2.353 185 H HA -0.232 4.328 4.556 0.006 0.000 0.298 185 H C 2.449 177.800 175.328 0.038 0.000 1.103 185 H CA 2.026 58.081 56.048 0.013 0.000 1.293 185 H CB 0.226 30.035 29.762 0.077 0.000 1.372 185 H HN 0.525 nan 8.280 nan 0.000 0.501 186 E N 1.113 121.412 120.200 0.166 0.000 2.077 186 E HA -0.152 4.202 4.350 0.005 0.000 0.193 186 E C 2.037 178.701 176.600 0.106 0.000 0.989 186 E CA 0.895 57.360 56.400 0.108 0.000 0.800 186 E CB 0.182 29.923 29.700 0.068 0.000 0.746 186 E HN 0.310 nan 8.360 nan 0.000 0.452 187 K N -0.001 120.472 120.400 0.122 0.000 2.155 187 K HA -0.043 4.280 4.320 0.005 0.000 0.203 187 K C 2.084 178.876 176.600 0.321 0.000 1.052 187 K CA 0.554 56.972 56.287 0.219 0.000 0.948 187 K CB 0.083 32.703 32.500 0.201 0.000 0.728 187 K HN 0.142 nan 8.250 nan 0.000 0.448 188 L N 0.121 121.471 121.223 0.211 0.000 2.056 188 L HA -0.130 4.213 4.340 0.005 0.000 0.207 188 L C 2.579 179.531 176.870 0.136 0.000 1.078 188 L CA 1.087 56.036 54.840 0.180 0.000 0.749 188 L CB -0.212 41.859 42.059 0.020 0.000 0.901 188 L HN 0.140 nan 8.230 nan 0.000 0.433 189 R N 0.000 120.555 120.500 0.091 0.000 2.115 189 R HA -0.114 4.229 4.340 0.005 0.000 0.230 189 R C 2.175 178.495 176.300 0.034 0.000 1.111 189 R CA 1.261 57.389 56.100 0.048 0.000 0.976 189 R CB -0.321 30.011 30.300 0.053 0.000 0.870 189 R HN 0.371 nan 8.270 nan 0.000 0.445 190 G N -0.502 108.336 108.800 0.064 0.000 2.421 190 G HA2 -0.283 3.680 3.960 0.005 0.000 0.217 190 G HA3 -0.283 3.680 3.960 0.005 0.000 0.217 190 G C 1.101 175.993 174.900 -0.013 0.000 1.143 190 G CA 0.336 45.452 45.100 0.026 0.000 0.784 190 G HN 0.515 nan 8.290 nan 0.000 0.541 191 W N 1.096 122.285 121.300 -0.186 0.000 2.379 191 W HA 0.039 4.702 4.660 0.005 0.000 0.307 191 W C 2.279 178.694 176.519 -0.174 0.000 1.200 191 W CA 1.019 58.164 57.345 -0.334 0.000 1.297 191 W CB -0.144 28.914 29.460 -0.671 0.000 1.140 191 W HN 0.100 nan 8.180 nan 0.000 0.507 192 L N 0.665 121.965 121.223 0.127 0.000 2.131 192 L HA -0.225 4.118 4.340 0.005 0.000 0.210 192 L C 2.509 179.246 176.870 -0.221 0.000 1.092 192 L CA 1.634 56.428 54.840 -0.076 0.000 0.759 192 L CB -0.888 41.068 42.059 -0.173 0.000 0.903 192 L HN -0.020 nan 8.230 nan 0.000 0.435 193 K N 0.092 120.388 120.400 -0.174 0.000 2.057 193 K HA -0.163 4.161 4.320 0.005 0.000 0.206 193 K C 2.274 178.737 176.600 -0.229 0.000 1.050 193 K CA 1.757 57.941 56.287 -0.171 0.000 0.935 193 K CB 0.077 32.507 32.500 -0.117 0.000 0.715 193 K HN 0.361 nan 8.250 nan 0.000 0.439 194 S N -1.487 114.026 115.700 -0.311 0.000 2.470 194 S HA -0.008 4.465 4.470 0.005 0.000 0.222 194 S C 1.446 175.684 174.600 -0.603 0.000 1.024 194 S CA 0.280 58.231 58.200 -0.415 0.000 0.931 194 S CB -0.173 62.763 63.200 -0.440 0.000 0.791 194 S HN 0.386 nan 8.310 nan 0.000 0.513 195 H N -0.052 118.593 119.070 -0.708 0.000 2.595 195 H HA 0.450 5.010 4.556 0.006 0.000 0.265 195 H C 1.318 176.363 175.328 -0.471 0.000 0.953 195 H CA 0.802 56.382 56.048 -0.779 0.000 1.197 195 H CB 0.579 29.353 29.762 -1.648 0.000 1.438 195 H HN 0.254 nan 8.280 nan 0.000 0.531 196 V N -1.355 118.389 119.914 -0.284 0.000 4.233 196 V HA 0.278 4.401 4.120 0.005 0.000 0.183 196 V C 0.301 176.310 176.094 -0.142 0.000 1.097 196 V CA 0.460 62.675 62.300 -0.143 0.000 1.385 196 V CB 0.669 32.405 31.823 -0.145 0.000 1.805 196 V HN 0.340 nan 8.190 nan 0.000 0.496 197 S N -1.189 114.410 115.700 -0.169 0.000 2.587 197 S HA 0.339 4.812 4.470 0.005 0.000 0.269 197 S C -0.092 174.426 174.600 -0.137 0.000 1.154 197 S CA 0.067 58.188 58.200 -0.130 0.000 0.824 197 S CB 1.704 64.855 63.200 -0.081 0.000 1.118 197 S HN 0.305 nan 8.310 nan 0.000 0.462 198 D N 1.248 121.585 120.400 -0.104 0.000 2.117 198 D HA 0.059 4.702 4.640 0.005 0.000 0.198 198 D C 2.116 178.373 176.300 -0.073 0.000 0.982 198 D CA 1.959 55.907 54.000 -0.087 0.000 0.828 198 D CB -0.420 40.340 40.800 -0.066 0.000 0.967 198 D HN 0.733 nan 8.370 nan 0.000 0.464 199 A N -0.077 122.708 122.820 -0.059 0.000 1.940 199 A HA -0.128 4.195 4.320 0.005 0.000 0.219 199 A C 2.525 180.077 177.584 -0.053 0.000 1.176 199 A CA 1.525 53.538 52.037 -0.039 0.000 0.631 199 A CB -0.762 18.225 19.000 -0.021 0.000 0.814 199 A HN 0.217 nan 8.150 nan 0.000 0.446 200 V N -0.428 119.424 119.914 -0.103 0.000 2.358 200 V HA -0.194 3.929 4.120 0.005 0.000 0.246 200 V C 3.025 178.994 176.094 -0.207 0.000 1.047 200 V CA 1.804 63.995 62.300 -0.182 0.000 1.035 200 V CB -0.974 30.632 31.823 -0.362 0.000 0.658 200 V HN 0.615 nan 8.190 nan 0.000 0.452 201 A N -0.879 121.832 122.820 -0.181 0.000 1.930 201 A HA -0.201 4.122 4.320 0.005 0.000 0.217 201 A C 2.108 179.656 177.584 -0.059 0.000 1.175 201 A CA 1.332 53.289 52.037 -0.133 0.000 0.627 201 A CB -0.325 18.611 19.000 -0.107 0.000 0.815 201 A HN 0.524 nan 8.150 nan 0.000 0.443 202 Q N 0.045 119.823 119.800 -0.038 0.000 2.311 202 Q HA -0.038 4.305 4.340 0.005 0.000 0.203 202 Q C 2.060 178.069 176.000 0.016 0.000 0.954 202 Q CA 1.531 57.335 55.803 0.002 0.000 0.885 202 Q CB -0.296 28.446 28.738 0.006 0.000 0.963 202 Q HN 0.809 nan 8.270 nan 0.000 0.471 203 S N -1.492 114.211 115.700 0.006 0.000 2.512 203 S HA 0.129 4.603 4.470 0.005 0.000 0.216 203 S C 0.806 175.436 174.600 0.049 0.000 1.006 203 S CA -0.377 57.844 58.200 0.035 0.000 0.915 203 S CB 0.238 63.463 63.200 0.042 0.000 0.824 203 S HN 0.000 nan 8.310 nan 0.000 0.497 204 T N 3.634 118.201 114.554 0.022 0.000 2.749 204 T HA 0.427 4.780 4.350 0.005 0.000 0.295 204 T C -0.245 174.480 174.700 0.042 0.000 0.936 204 T CA -0.374 61.754 62.100 0.046 0.000 1.060 204 T CB 0.666 69.523 68.868 -0.019 0.000 0.904 204 T HN 0.150 nan 8.240 nan 0.000 0.500 205 R N 2.835 123.359 120.500 0.040 0.000 2.370 205 R HA 0.310 4.653 4.340 0.005 0.000 0.309 205 R C -0.187 176.113 176.300 0.000 0.000 1.059 205 R CA 0.055 56.163 56.100 0.013 0.000 0.981 205 R CB -0.158 30.112 30.300 -0.051 0.000 0.972 205 R HN 0.600 nan 8.270 nan 0.000 0.437 206 I N 6.117 126.712 120.570 0.042 0.000 2.337 206 I HA 0.274 4.448 4.170 0.005 0.000 0.285 206 I C 0.260 176.458 176.117 0.136 0.000 1.041 206 I CA -0.615 60.698 61.300 0.021 0.000 1.199 206 I CB 0.453 38.435 38.000 -0.031 0.000 1.370 206 I HN 0.526 nan 8.210 nan 0.000 0.470 207 I N 2.754 123.387 120.570 0.105 0.000 2.566 207 I HA 0.415 4.588 4.170 0.005 0.000 0.303 207 I C -0.812 175.547 176.117 0.403 0.000 0.983 207 I CA -0.719 60.696 61.300 0.192 0.000 1.235 207 I CB 1.266 39.310 38.000 0.074 0.000 1.386 207 I HN 0.439 nan 8.210 nan 0.000 0.494 208 Y N 3.713 124.209 120.300 0.326 0.000 2.365 208 Y HA 0.499 5.053 4.550 0.006 0.000 0.340 208 Y C 1.006 177.099 175.900 0.321 0.000 1.016 208 Y CA -0.353 58.002 58.100 0.426 0.000 1.196 208 Y CB 1.487 40.182 38.460 0.392 0.000 1.167 208 Y HN 0.806 nan 8.280 nan 0.000 0.509 209 G N 4.187 112.804 108.800 -0.304 0.000 3.434 209 G HA2 0.251 4.214 3.960 0.005 0.000 0.258 209 G HA3 0.251 4.214 3.960 0.005 0.000 0.258 209 G C 0.559 175.112 174.900 -0.578 0.000 1.128 209 G CA 0.168 45.075 45.100 -0.321 0.000 0.792 209 G HN 0.937 nan 8.290 nan 0.000 0.539 210 G N 0.138 108.199 108.800 -1.232 0.000 2.489 210 G HA2 0.357 4.320 3.960 0.005 0.000 0.271 210 G HA3 0.357 4.320 3.960 0.005 0.000 0.271 210 G C 0.068 174.794 174.900 -0.290 0.000 1.427 210 G CA -0.263 44.356 45.100 -0.803 0.000 1.057 210 G HN 0.151 nan 8.290 nan 0.000 0.532 211 S N -0.513 115.145 115.700 -0.070 0.000 2.443 211 S HA 0.337 4.811 4.470 0.005 0.000 0.284 211 S C -0.041 174.599 174.600 0.068 0.000 1.206 211 S CA -0.312 57.888 58.200 0.000 0.000 1.074 211 S CB 0.284 63.487 63.200 0.007 0.000 0.963 211 S HN 0.401 nan 8.310 nan 0.000 0.501 212 V N 4.992 124.912 119.914 0.010 0.000 2.409 212 V HA 0.578 4.701 4.120 0.005 0.000 0.291 212 V C 0.549 176.597 176.094 -0.077 0.000 1.020 212 V CA -0.759 61.497 62.300 -0.073 0.000 0.848 212 V CB 1.315 33.004 31.823 -0.224 0.000 0.990 212 V HN 0.915 nan 8.190 nan 0.000 0.430 213 T N 1.037 115.541 114.554 -0.084 0.000 2.883 213 T HA 0.577 4.930 4.350 0.005 0.000 0.284 213 T C 1.230 175.889 174.700 -0.068 0.000 1.041 213 T CA 0.078 62.147 62.100 -0.052 0.000 1.007 213 T CB 1.756 70.603 68.868 -0.035 0.000 1.220 213 T HN 0.622 nan 8.240 nan 0.000 0.552 214 G N -0.753 108.028 108.800 -0.032 0.000 2.534 214 G HA2 0.200 4.163 3.960 0.005 0.000 0.217 214 G HA3 0.200 4.163 3.960 0.005 0.000 0.217 214 G C 1.311 176.195 174.900 -0.027 0.000 1.128 214 G CA 0.493 45.578 45.100 -0.025 0.000 0.784 214 G HN 1.013 nan 8.290 nan 0.000 0.542 215 G N 1.280 110.060 108.800 -0.033 0.000 2.408 215 G HA2 -0.140 3.823 3.960 0.005 0.000 0.215 215 G HA3 -0.140 3.823 3.960 0.005 0.000 0.215 215 G C 1.492 176.374 174.900 -0.029 0.000 1.156 215 G CA 1.138 46.219 45.100 -0.032 0.000 0.793 215 G HN 0.583 nan 8.290 nan 0.000 0.535 216 N N 0.200 118.879 118.700 -0.036 0.000 2.197 216 N HA -0.042 4.701 4.740 0.005 0.000 0.201 216 N C 1.904 177.408 175.510 -0.010 0.000 1.148 216 N CA 0.795 53.837 53.050 -0.014 0.000 0.883 216 N CB -0.901 37.587 38.487 0.002 0.000 1.012 216 N HN 0.364 nan 8.380 nan 0.000 0.507 217 C N -0.034 119.225 119.300 -0.068 0.000 2.450 217 C HA 0.244 4.708 4.460 0.005 0.000 0.279 217 C C 2.290 177.380 174.990 0.167 0.000 1.335 217 C CA 0.209 59.172 59.018 -0.093 0.000 1.749 217 C CB -0.957 26.613 27.740 -0.283 0.000 1.963 217 C HN 0.213 nan 8.230 nan 0.000 0.501 218 K N 1.301 121.755 120.400 0.089 0.000 2.057 218 K HA -0.134 4.189 4.320 0.005 0.000 0.207 218 K C 2.069 178.718 176.600 0.083 0.000 1.049 218 K CA 2.280 58.615 56.287 0.079 0.000 0.931 218 K CB -0.139 32.379 32.500 0.030 0.000 0.714 218 K HN 0.587 nan 8.250 nan 0.000 0.440 219 E N 0.499 120.745 120.200 0.077 0.000 2.112 219 E HA -0.078 4.275 4.350 0.005 0.000 0.190 219 E C 1.835 178.483 176.600 0.080 0.000 0.979 219 E CA 0.661 57.099 56.400 0.064 0.000 0.814 219 E CB -0.003 29.732 29.700 0.057 0.000 0.762 219 E HN 0.150 nan 8.360 nan 0.000 0.460 220 L N 0.352 121.656 121.223 0.134 0.000 2.056 220 L HA -0.099 4.244 4.340 0.005 0.000 0.207 220 L C 2.350 179.325 176.870 0.174 0.000 1.078 220 L CA 1.150 56.076 54.840 0.144 0.000 0.749 220 L CB -0.349 41.879 42.059 0.282 0.000 0.901 220 L HN 0.171 nan 8.230 nan 0.000 0.433 221 A N -0.386 122.626 122.820 0.319 0.000 2.014 221 A HA -0.149 4.175 4.320 0.005 0.000 0.218 221 A C 2.414 180.027 177.584 0.047 0.000 1.163 221 A CA 1.481 53.646 52.037 0.213 0.000 0.652 221 A CB -0.520 18.678 19.000 0.331 0.000 0.808 221 A HN 0.498 nan 8.150 nan 0.000 0.449 222 S N -0.623 115.095 115.700 0.030 0.000 2.561 222 S HA 0.006 4.479 4.470 0.005 0.000 0.225 222 S C 0.761 175.358 174.600 -0.006 0.000 0.977 222 S CA -0.054 58.136 58.200 -0.018 0.000 0.926 222 S CB -0.232 62.960 63.200 -0.012 0.000 0.769 222 S HN 0.496 nan 8.310 nan 0.000 0.533 223 Q N 1.089 120.892 119.800 0.005 0.000 2.392 223 Q HA 0.171 4.515 4.340 0.005 0.000 0.262 223 Q C 0.784 176.804 176.000 0.035 0.000 1.003 223 Q CA 0.258 56.069 55.803 0.014 0.000 0.888 223 Q CB 0.427 29.146 28.738 -0.032 0.000 1.260 223 Q HN 0.640 nan 8.270 nan 0.000 0.435 224 H N 1.783 120.849 119.070 -0.008 0.000 2.357 224 H HA -0.119 4.440 4.556 0.005 0.000 0.301 224 H C 0.112 175.458 175.328 0.029 0.000 1.082 224 H CA 1.981 58.034 56.048 0.009 0.000 1.342 224 H CB 0.631 30.400 29.762 0.011 0.000 1.389 224 H HN 0.614 nan 8.280 nan 0.000 0.511 225 D N -0.463 120.063 120.400 0.210 0.000 2.368 225 D HA 0.115 4.759 4.640 0.005 0.000 0.218 225 D C -0.767 175.653 176.300 0.201 0.000 1.112 225 D CA 0.011 54.136 54.000 0.208 0.000 0.834 225 D CB 1.017 41.950 40.800 0.222 0.000 0.953 225 D HN 0.050 nan 8.370 nan 0.000 0.505 226 V N 1.685 121.621 119.914 0.036 0.000 2.406 226 V HA 0.153 4.276 4.120 0.005 0.000 0.272 226 V C 0.171 176.291 176.094 0.043 0.000 1.043 226 V CA -0.278 62.000 62.300 -0.037 0.000 0.915 226 V CB 1.542 33.236 31.823 -0.216 0.000 0.988 226 V HN 0.077 nan 8.190 nan 0.000 0.466 227 D N 3.888 124.322 120.400 0.058 0.000 2.538 227 D HA 0.456 5.100 4.640 0.005 0.000 0.231 227 D C 0.721 176.889 176.300 -0.220 0.000 1.229 227 D CA 0.700 54.737 54.000 0.062 0.000 0.828 227 D CB 1.366 42.216 40.800 0.084 0.000 1.035 227 D HN 0.805 nan 8.370 nan 0.000 0.495 228 G N 0.091 108.537 108.800 -0.590 0.000 2.325 228 G HA2 0.177 4.140 3.960 0.005 0.000 0.285 228 G HA3 0.177 4.140 3.960 0.005 0.000 0.285 228 G C -1.779 172.578 174.900 -0.906 0.000 1.303 228 G CA -1.093 43.288 45.100 -1.199 0.000 0.970 228 G HN 0.005 nan 8.290 nan 0.000 0.490 229 F N -0.984 118.920 119.950 -0.077 0.000 2.599 229 F HA 0.737 5.267 4.527 0.005 0.000 0.311 229 F C -0.207 175.657 175.800 0.106 0.000 1.076 229 F CA -0.912 57.144 58.000 0.093 0.000 0.937 229 F CB 2.229 41.303 39.000 0.124 0.000 1.282 229 F HN 0.461 nan 8.300 nan 0.000 0.460 230 L N 3.511 124.910 121.223 0.294 0.000 2.313 230 L HA 0.634 4.977 4.340 0.005 0.000 0.273 230 L C -1.070 175.894 176.870 0.158 0.000 1.028 230 L CA -0.482 54.472 54.840 0.189 0.000 0.871 230 L CB 0.592 42.724 42.059 0.123 0.000 1.242 230 L HN 0.375 nan 8.230 nan 0.000 0.434 231 V N 5.357 125.377 119.914 0.177 0.000 2.546 231 V HA 0.596 4.719 4.120 0.005 0.000 0.284 231 V C 1.041 177.165 176.094 0.050 0.000 1.050 231 V CA 0.256 62.633 62.300 0.129 0.000 0.981 231 V CB 0.767 32.728 31.823 0.231 0.000 0.990 231 V HN 0.847 nan 8.190 nan 0.000 0.474 232 G N 3.055 111.875 108.800 0.034 0.000 3.348 232 G HA2 0.322 4.285 3.960 0.005 0.000 0.180 232 G HA3 0.322 4.285 3.960 0.005 0.000 0.180 232 G C 1.385 176.289 174.900 0.007 0.000 1.915 232 G CA 0.372 45.487 45.100 0.026 0.000 0.937 232 G HN 0.910 nan 8.290 nan 0.000 0.564 233 G N 0.616 109.417 108.800 0.002 0.000 2.507 233 G HA2 -0.004 3.959 3.960 0.005 0.000 0.221 233 G HA3 -0.004 3.959 3.960 0.005 0.000 0.221 233 G C 1.838 176.722 174.900 -0.027 0.000 1.119 233 G CA 1.812 46.905 45.100 -0.012 0.000 0.751 233 G HN 0.875 nan 8.290 nan 0.000 0.574 234 A N 0.899 123.713 122.820 -0.010 0.000 2.168 234 A HA 0.171 4.495 4.320 0.005 0.000 0.215 234 A C 2.555 180.136 177.584 -0.005 0.000 1.152 234 A CA 1.785 53.830 52.037 0.013 0.000 0.716 234 A CB -0.384 18.646 19.000 0.050 0.000 0.794 234 A HN 0.681 nan 8.150 nan 0.000 0.465 235 S N -0.380 115.234 115.700 -0.143 0.000 2.515 235 S HA 0.039 4.512 4.470 0.005 0.000 0.231 235 S C 1.529 175.920 174.600 -0.349 0.000 0.987 235 S CA 0.933 58.810 58.200 -0.539 0.000 0.936 235 S CB -0.476 62.397 63.200 -0.545 0.000 0.766 235 S HN 0.469 nan 8.310 nan 0.000 0.528 236 L N -0.161 120.925 121.223 -0.228 0.000 2.307 236 L HA 0.250 4.593 4.340 0.005 0.000 0.211 236 L C 0.828 177.582 176.870 -0.194 0.000 1.099 236 L CA 0.494 55.147 54.840 -0.313 0.000 0.816 236 L CB -0.143 41.764 42.059 -0.253 0.000 0.952 236 L HN 0.133 nan 8.230 nan 0.000 0.455 237 K N 0.131 120.479 120.400 -0.086 0.000 2.095 237 K HA 0.228 4.552 4.320 0.005 0.000 0.252 237 K C -1.606 175.017 176.600 0.039 0.000 0.977 237 K CA -1.715 54.554 56.287 -0.030 0.000 0.900 237 K CB 0.560 33.052 32.500 -0.014 0.000 1.060 237 K HN -0.302 nan 8.250 nan 0.000 0.449 238 P HA -0.212 nan 4.420 nan 0.000 0.228 238 P C 0.430 177.779 177.300 0.082 0.000 1.151 238 P CA 1.202 64.339 63.100 0.061 0.000 0.770 238 P CB 0.091 31.808 31.700 0.028 0.000 0.786 239 E N -1.251 118.997 120.200 0.080 0.000 2.418 239 E HA -0.159 4.195 4.350 0.005 0.000 0.197 239 E C 1.616 178.295 176.600 0.131 0.000 1.026 239 E CA 0.020 56.466 56.400 0.076 0.000 0.862 239 E CB -0.966 28.762 29.700 0.047 0.000 0.799 239 E HN 0.055 nan 8.360 nan 0.000 0.518 240 F N 1.763 121.720 119.950 0.011 0.000 2.250 240 F HA -0.160 4.370 4.527 0.006 0.000 0.301 240 F C 1.790 177.615 175.800 0.042 0.000 1.077 240 F CA 0.867 58.886 58.000 0.031 0.000 1.348 240 F CB -0.140 38.893 39.000 0.054 0.000 1.040 240 F HN -0.088 nan 8.300 nan 0.000 0.509 241 V N 0.239 120.155 119.914 0.004 0.000 2.295 241 V HA -0.306 3.817 4.120 0.005 0.000 0.246 241 V C 2.192 178.245 176.094 -0.068 0.000 1.049 241 V CA 2.210 64.465 62.300 -0.075 0.000 1.024 241 V CB -0.700 31.117 31.823 -0.010 0.000 0.648 241 V HN 0.216 nan 8.190 nan 0.000 0.447 242 D N 0.118 120.507 120.400 -0.019 0.000 2.123 242 D HA -0.136 4.507 4.640 0.005 0.000 0.196 242 D C 2.046 178.349 176.300 0.005 0.000 0.992 242 D CA 1.434 55.433 54.000 -0.002 0.000 0.833 242 D CB -0.215 40.589 40.800 0.008 0.000 0.954 242 D HN 0.425 nan 8.370 nan 0.000 0.455 243 I N 0.570 121.129 120.570 -0.019 0.000 2.315 243 I HA -0.204 3.970 4.170 0.005 0.000 0.248 243 I C 2.374 178.542 176.117 0.084 0.000 1.117 243 I CA 0.595 61.899 61.300 0.007 0.000 1.404 243 I CB -0.143 37.847 38.000 -0.018 0.000 1.071 243 I HN -0.066 nan 8.210 nan 0.000 0.419 244 I N 0.958 121.464 120.570 -0.107 0.000 2.286 244 I HA -0.263 3.910 4.170 0.005 0.000 0.248 244 I C 0.955 177.157 176.117 0.142 0.000 1.115 244 I CA 1.266 62.533 61.300 -0.054 0.000 1.392 244 I CB -0.310 37.533 38.000 -0.262 0.000 1.065 244 I HN 0.288 nan 8.210 nan 0.000 0.418 245 N N 1.203 119.955 118.700 0.086 0.000 2.575 245 N HA 0.215 4.959 4.740 0.005 0.000 0.275 245 N C 1.141 176.707 175.510 0.094 0.000 1.202 245 N CA 0.285 53.407 53.050 0.120 0.000 0.945 245 N CB 0.711 39.240 38.487 0.070 0.000 1.247 245 N HN 0.227 nan 8.380 nan 0.000 0.510 246 A N 0.705 123.597 122.820 0.120 0.000 2.015 246 A HA -0.084 4.239 4.320 0.005 0.000 0.219 246 A C 1.983 179.500 177.584 -0.112 0.000 1.163 246 A CA 1.079 53.171 52.037 0.091 0.000 0.646 246 A CB 0.036 19.271 19.000 0.391 0.000 0.806 246 A HN 0.171 nan 8.150 nan 0.000 0.448 247 K N -0.811 119.368 120.400 -0.369 0.000 2.426 247 K HA 0.099 4.422 4.320 0.005 0.000 0.193 247 K C -0.072 176.159 176.600 -0.616 0.000 1.028 247 K CA 0.247 56.188 56.287 -0.577 0.000 1.047 247 K CB 0.080 32.046 32.500 -0.890 0.000 0.821 247 K HN 0.621 nan 8.250 nan 0.000 0.513 248 H N 0.000 119.006 119.070 -0.107 0.000 2.539 248 H HA 0.000 4.559 4.556 0.005 0.000 0.296 248 H CA 0.000 56.006 56.048 -0.070 0.000 1.023 248 H CB 0.000 29.724 29.762 -0.064 0.000 1.292 248 H HN 0.000 nan 8.280 nan 0.000 0.496