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 3i6b_1_D DATA FIRST_RESID 6 DATA SEQUENCE ASLATCYGPV SADVMAKAEN IRLLILDVDG VLSDGLIYMG NNGEELKAFN DATA SEQUENCE VRDGYGIRCA LTSDIEVAII TGRKAKLVED RCATLGITHL YQGQSNKLIA DATA SEQUENCE FSDLLEKLAI APENVAYVGD DLIDWPVMEK VGLSVAVADA HPLLIPRADY DATA SEQUENCE VTRIAGGRGA VREVCDLLLL AQGKL 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.598 177.584 0.023 0.000 1.274 6 A CA 0.000 52.048 52.037 0.019 0.000 0.836 6 A CB 0.000 19.011 19.000 0.018 0.000 0.831 7 S N -0.382 115.332 115.700 0.024 0.000 2.556 7 S HA 0.856 5.320 4.470 -0.011 0.000 0.271 7 S C -1.119 173.497 174.600 0.027 0.000 1.135 7 S CA -0.645 57.572 58.200 0.030 0.000 0.858 7 S CB 1.668 64.889 63.200 0.035 0.000 1.114 7 S HN 0.612 nan 8.310 nan 0.000 0.468 8 L N 1.258 122.498 121.223 0.030 0.000 2.388 8 L HA 0.832 5.166 4.340 -0.011 0.000 0.264 8 L C 0.102 176.993 176.870 0.035 0.000 0.998 8 L CA -1.302 53.554 54.840 0.026 0.000 0.817 8 L CB 2.108 44.178 42.059 0.018 0.000 1.338 8 L HN 0.979 nan 8.230 nan 0.000 0.414 9 A N 1.138 123.977 122.820 0.031 0.000 2.409 9 A HA 0.603 4.917 4.320 -0.011 0.000 0.262 9 A C 0.164 177.772 177.584 0.041 0.000 1.113 9 A CA -0.018 52.040 52.037 0.036 0.000 0.790 9 A CB 0.231 19.245 19.000 0.024 0.000 1.046 9 A HN 0.739 nan 8.150 nan 0.000 0.496 10 T N -1.598 112.993 114.554 0.062 0.000 2.910 10 T HA 0.351 4.695 4.350 -0.011 0.000 0.287 10 T C 1.096 175.824 174.700 0.048 0.000 1.050 10 T CA -0.041 62.105 62.100 0.077 0.000 1.011 10 T CB 0.651 69.603 68.868 0.140 0.000 1.195 10 T HN 1.289 nan 8.240 nan 0.000 0.540 11 C N -0.601 118.692 119.300 -0.013 0.000 2.449 11 C HA 0.180 4.633 4.460 -0.011 0.000 0.283 11 C C 1.693 176.500 174.990 -0.305 0.000 1.453 11 C CA -0.142 58.761 59.018 -0.191 0.000 1.779 11 C CB -2.274 25.285 27.740 -0.302 0.000 1.779 11 C HN 0.811 nan 8.230 nan 0.000 0.546 12 Y N 1.969 122.305 120.300 0.059 0.000 2.462 12 Y HA 0.477 5.021 4.550 -0.010 0.000 0.261 12 Y C 1.541 177.487 175.900 0.077 0.000 1.146 12 Y CA 0.706 58.851 58.100 0.074 0.000 1.283 12 Y CB -0.103 38.422 38.460 0.109 0.000 1.090 12 Y HN 0.610 nan 8.280 nan 0.000 0.526 13 G N -0.293 108.617 108.800 0.183 0.000 2.340 13 G HA2 0.039 3.993 3.960 -0.011 0.000 0.527 13 G HA3 0.039 3.993 3.960 -0.011 0.000 0.527 13 G C -3.273 171.709 174.900 0.136 0.000 1.381 13 G CA -1.580 43.602 45.100 0.136 0.000 1.001 13 G HN -0.257 nan 8.290 nan 0.000 0.626 14 P HA 0.446 nan 4.420 nan 0.000 0.269 14 P C 0.248 177.619 177.300 0.119 0.000 1.209 14 P CA -0.174 62.980 63.100 0.089 0.000 0.776 14 P CB 1.238 32.977 31.700 0.065 0.000 0.876 15 V N -0.558 119.415 119.914 0.097 0.000 3.001 15 V HA 0.746 4.859 4.120 -0.011 0.000 0.314 15 V C 0.031 176.166 176.094 0.067 0.000 1.099 15 V CA -1.088 61.275 62.300 0.105 0.000 0.989 15 V CB 1.584 33.433 31.823 0.043 0.000 1.040 15 V HN 0.591 nan 8.190 nan 0.000 0.434 16 S N 1.742 117.486 115.700 0.073 0.000 2.593 16 S HA 0.578 5.042 4.470 -0.011 0.000 0.269 16 S C 1.338 175.956 174.600 0.031 0.000 1.334 16 S CA 0.076 58.307 58.200 0.052 0.000 1.015 16 S CB 1.245 64.480 63.200 0.059 0.000 0.912 16 S HN 1.927 nan 8.310 nan 0.000 0.541 17 A N 1.136 123.972 122.820 0.026 0.000 1.972 17 A HA -0.072 4.242 4.320 -0.011 0.000 0.219 17 A C 1.735 179.328 177.584 0.015 0.000 1.169 17 A CA 1.612 53.659 52.037 0.017 0.000 0.635 17 A CB -1.001 18.009 19.000 0.016 0.000 0.810 17 A HN 0.870 nan 8.150 nan 0.000 0.446 18 D N -0.289 120.125 120.400 0.023 0.000 2.117 18 D HA -0.101 4.532 4.640 -0.011 0.000 0.197 18 D C 2.017 178.330 176.300 0.022 0.000 0.987 18 D CA 1.353 55.368 54.000 0.025 0.000 0.829 18 D CB -0.407 40.413 40.800 0.034 0.000 0.961 18 D HN 0.211 nan 8.370 nan 0.000 0.460 19 V N 1.009 120.937 119.914 0.024 0.000 2.427 19 V HA -0.220 3.894 4.120 -0.011 0.000 0.248 19 V C 2.407 178.479 176.094 -0.036 0.000 1.051 19 V CA 1.106 63.407 62.300 0.003 0.000 1.048 19 V CB -0.277 31.552 31.823 0.009 0.000 0.666 19 V HN 0.214 nan 8.190 nan 0.000 0.456 20 M N -0.227 119.355 119.600 -0.030 0.000 2.132 20 M HA -0.098 4.376 4.480 -0.011 0.000 0.263 20 M C 2.402 178.691 176.300 -0.018 0.000 1.065 20 M CA 2.148 57.429 55.300 -0.033 0.000 1.122 20 M CB -1.407 31.181 32.600 -0.019 0.000 1.365 20 M HN 0.402 nan 8.290 nan 0.000 0.411 21 A N 0.140 122.957 122.820 -0.006 0.000 1.969 21 A HA -0.160 4.154 4.320 -0.011 0.000 0.218 21 A C 2.271 179.855 177.584 0.000 0.000 1.169 21 A CA 1.536 53.573 52.037 -0.000 0.000 0.635 21 A CB -0.451 18.552 19.000 0.006 0.000 0.810 21 A HN 0.471 nan 8.150 nan 0.000 0.445 22 K N -0.348 120.052 120.400 0.001 0.000 2.103 22 K HA 0.061 4.375 4.320 -0.011 0.000 0.204 22 K C 2.231 178.830 176.600 -0.002 0.000 1.052 22 K CA 0.984 57.275 56.287 0.006 0.000 0.945 22 K CB -0.242 32.267 32.500 0.016 0.000 0.722 22 K HN 0.411 nan 8.250 nan 0.000 0.443 23 A N 1.525 124.334 122.820 -0.019 0.000 1.969 23 A HA -0.164 4.149 4.320 -0.011 0.000 0.218 23 A C 1.746 179.319 177.584 -0.018 0.000 1.169 23 A CA 1.249 53.269 52.037 -0.029 0.000 0.635 23 A CB -0.299 18.663 19.000 -0.062 0.000 0.810 23 A HN 0.272 nan 8.150 nan 0.000 0.445 24 E N 0.197 120.389 120.200 -0.014 0.000 2.204 24 E HA -0.140 4.204 4.350 -0.011 0.000 0.195 24 E C 0.842 177.439 176.600 -0.004 0.000 0.990 24 E CA 0.989 57.384 56.400 -0.008 0.000 0.821 24 E CB -0.103 29.594 29.700 -0.006 0.000 0.750 24 E HN 0.544 nan 8.360 nan 0.000 0.477 25 N N 0.312 119.011 118.700 -0.002 0.000 2.280 25 N HA 0.025 4.759 4.740 -0.011 0.000 0.192 25 N C -0.153 175.358 175.510 0.002 0.000 1.109 25 N CA 0.227 53.277 53.050 0.001 0.000 0.855 25 N CB 0.627 39.116 38.487 0.004 0.000 0.974 25 N HN 0.065 nan 8.380 nan 0.000 0.482 26 I N 1.617 122.188 120.570 0.002 0.000 2.396 26 I HA 0.091 4.255 4.170 -0.011 0.000 0.289 26 I C 1.400 177.518 176.117 0.001 0.000 1.056 26 I CA 0.238 61.541 61.300 0.006 0.000 1.365 26 I CB 0.936 38.941 38.000 0.008 0.000 1.407 26 I HN -0.096 nan 8.210 nan 0.000 0.509 27 R N 4.464 124.964 120.500 0.000 0.000 2.373 27 R HA 0.300 4.634 4.340 -0.011 0.000 0.221 27 R C -0.457 175.838 176.300 -0.008 0.000 0.893 27 R CA -0.175 55.921 56.100 -0.007 0.000 1.049 27 R CB 0.701 30.992 30.300 -0.014 0.000 1.119 27 R HN 0.420 nan 8.270 nan 0.000 0.535 28 L N 1.039 122.262 121.223 -0.000 0.000 2.470 28 L HA 0.453 4.787 4.340 -0.011 0.000 0.268 28 L C -1.718 175.168 176.870 0.027 0.000 0.964 28 L CA -0.996 53.845 54.840 0.002 0.000 0.839 28 L CB 1.957 44.005 42.059 -0.020 0.000 1.276 28 L HN -0.133 nan 8.230 nan 0.000 0.403 29 L N 6.355 127.590 121.223 0.020 0.000 2.280 29 L HA 0.649 4.982 4.340 -0.011 0.000 0.287 29 L C -1.122 175.752 176.870 0.008 0.000 1.023 29 L CA 0.016 54.866 54.840 0.017 0.000 0.819 29 L CB 0.958 43.019 42.059 0.002 0.000 1.212 29 L HN 0.568 nan 8.230 nan 0.000 0.420 30 I N 6.262 126.830 120.570 -0.003 0.000 2.336 30 I HA 0.375 4.538 4.170 -0.011 0.000 0.292 30 I C -0.596 175.349 176.117 -0.286 0.000 0.991 30 I CA -0.451 60.813 61.300 -0.061 0.000 1.227 30 I CB 1.249 39.299 38.000 0.083 0.000 1.366 30 I HN 0.494 nan 8.210 nan 0.000 0.466 31 L N 5.244 126.341 121.223 -0.209 0.000 2.342 31 L HA 0.527 4.860 4.340 -0.011 0.000 0.271 31 L C -0.550 176.207 176.870 -0.187 0.000 1.008 31 L CA -0.908 53.798 54.840 -0.223 0.000 0.818 31 L CB 1.811 43.820 42.059 -0.082 0.000 1.296 31 L HN 0.464 nan 8.230 nan 0.000 0.427 32 D N 0.325 120.618 120.400 -0.178 0.000 2.340 32 D HA 0.273 4.907 4.640 -0.011 0.000 0.251 32 D C 0.677 177.001 176.300 0.040 0.000 1.080 32 D CA -0.391 53.586 54.000 -0.038 0.000 0.971 32 D CB 2.548 43.344 40.800 -0.006 0.000 1.137 32 D HN 0.107 nan 8.370 nan 0.000 0.475 33 V N 0.347 120.314 119.914 0.089 0.000 2.284 33 V HA -0.084 4.029 4.120 -0.011 0.000 0.236 33 V C 0.351 176.513 176.094 0.112 0.000 1.044 33 V CA 0.879 63.272 62.300 0.154 0.000 1.019 33 V CB -0.193 31.742 31.823 0.188 0.000 0.657 33 V HN 0.486 nan 8.190 nan 0.000 0.465 34 D N 0.660 121.106 120.400 0.076 0.000 2.412 34 D HA 0.333 4.967 4.640 -0.011 0.000 0.257 34 D C 1.132 177.455 176.300 0.040 0.000 1.217 34 D CA 1.426 55.450 54.000 0.041 0.000 0.897 34 D CB 0.688 41.508 40.800 0.034 0.000 1.132 34 D HN 0.603 nan 8.370 nan 0.000 0.493 35 G N 1.248 110.063 108.800 0.026 0.000 2.199 35 G HA2 -0.304 3.649 3.960 -0.011 0.000 0.254 35 G HA3 -0.304 3.649 3.960 -0.011 0.000 0.254 35 G C 0.873 175.796 174.900 0.038 0.000 0.982 35 G CA 0.362 45.479 45.100 0.029 0.000 0.632 35 G HN 0.471 nan 8.290 nan 0.000 0.529 36 V N -0.064 119.879 119.914 0.048 0.000 3.097 36 V HA 0.354 4.468 4.120 -0.011 0.000 0.223 36 V C 2.481 178.620 176.094 0.075 0.000 1.199 36 V CA 1.159 63.487 62.300 0.046 0.000 1.260 36 V CB -0.379 31.457 31.823 0.022 0.000 1.155 36 V HN 0.204 nan 8.190 nan 0.000 0.509 37 L N 0.967 122.264 121.223 0.123 0.000 2.131 37 L HA 0.058 4.391 4.340 -0.011 0.000 0.206 37 L C 1.515 178.530 176.870 0.241 0.000 1.087 37 L CA 1.151 56.130 54.840 0.231 0.000 0.767 37 L CB -0.126 42.138 42.059 0.341 0.000 0.917 37 L HN 0.512 nan 8.230 nan 0.000 0.441 38 S N -1.067 114.684 115.700 0.085 0.000 2.713 38 S HA 0.080 4.544 4.470 -0.011 0.000 0.283 38 S C 0.525 175.106 174.600 -0.031 0.000 1.161 38 S CA -0.393 57.736 58.200 -0.117 0.000 0.999 38 S CB 1.358 64.404 63.200 -0.257 0.000 1.039 38 S HN 0.295 nan 8.310 nan 0.000 0.548 39 D N -0.642 119.738 120.400 -0.033 0.000 2.371 39 D HA 0.159 4.792 4.640 -0.011 0.000 0.234 39 D C 1.390 177.687 176.300 -0.005 0.000 1.049 39 D CA 0.703 54.707 54.000 0.007 0.000 0.907 39 D CB -0.944 39.880 40.800 0.041 0.000 0.891 39 D HN 1.222 nan 8.370 nan 0.000 0.531 40 G N -0.482 108.306 108.800 -0.019 0.000 2.176 40 G HA2 -0.257 3.696 3.960 -0.011 0.000 0.253 40 G HA3 -0.257 3.696 3.960 -0.011 0.000 0.253 40 G C 0.060 174.928 174.900 -0.055 0.000 0.979 40 G CA 0.365 45.452 45.100 -0.023 0.000 0.641 40 G HN 0.427 nan 8.290 nan 0.000 0.530 41 L N 0.102 121.275 121.223 -0.084 0.000 2.352 41 L HA 0.806 5.140 4.340 -0.011 0.000 0.269 41 L C 0.343 177.103 176.870 -0.183 0.000 1.034 41 L CA -1.147 53.575 54.840 -0.195 0.000 0.806 41 L CB 1.931 43.764 42.059 -0.376 0.000 1.244 41 L HN 0.173 nan 8.230 nan 0.000 0.447 42 I N 0.897 121.322 120.570 -0.242 0.000 2.418 42 I HA 0.318 4.481 4.170 -0.011 0.000 0.287 42 I C -1.308 174.683 176.117 -0.211 0.000 1.008 42 I CA -0.415 60.807 61.300 -0.129 0.000 1.104 42 I CB 1.217 39.184 38.000 -0.055 0.000 1.264 42 I HN 0.379 nan 8.210 nan 0.000 0.438 43 Y N 7.726 128.005 120.300 -0.036 0.000 2.404 43 Y HA 0.489 5.033 4.550 -0.010 0.000 0.344 43 Y C 0.021 175.912 175.900 -0.016 0.000 0.970 43 Y CA -0.374 57.711 58.100 -0.026 0.000 1.180 43 Y CB 1.032 39.474 38.460 -0.030 0.000 1.138 43 Y HN 0.368 nan 8.280 nan 0.000 0.510 44 M N 2.700 122.351 119.600 0.084 0.000 2.393 44 M HA 0.647 5.120 4.480 -0.011 0.000 0.316 44 M C 0.285 176.614 176.300 0.049 0.000 1.087 44 M CA -0.530 54.801 55.300 0.053 0.000 0.937 44 M CB 2.294 34.904 32.600 0.017 0.000 1.668 44 M HN 0.805 nan 8.290 nan 0.000 0.438 45 G N 0.570 109.395 108.800 0.042 0.000 2.685 45 G HA2 0.349 4.303 3.960 -0.011 0.000 0.298 45 G HA3 0.349 4.303 3.960 -0.011 0.000 0.298 45 G C 0.045 174.959 174.900 0.023 0.000 1.277 45 G CA -0.570 44.551 45.100 0.034 0.000 0.986 45 G HN 0.692 nan 8.290 nan 0.000 0.487 46 N N -0.426 118.286 118.700 0.019 0.000 2.396 46 N HA -0.073 4.661 4.740 -0.011 0.000 0.180 46 N C 1.529 177.048 175.510 0.014 0.000 1.028 46 N CA 0.514 53.573 53.050 0.015 0.000 0.893 46 N CB 0.040 38.535 38.487 0.013 0.000 0.967 46 N HN 0.573 nan 8.380 nan 0.000 0.440 47 N N -0.230 118.480 118.700 0.016 0.000 2.461 47 N HA 0.071 4.805 4.740 -0.011 0.000 0.188 47 N C 0.726 176.246 175.510 0.016 0.000 1.134 47 N CA 0.358 53.416 53.050 0.014 0.000 0.878 47 N CB 0.340 38.836 38.487 0.014 0.000 0.972 47 N HN 0.188 nan 8.380 nan 0.000 0.456 48 G N 1.177 109.988 108.800 0.018 0.000 2.141 48 G HA2 -0.270 3.683 3.960 -0.011 0.000 0.242 48 G HA3 -0.270 3.683 3.960 -0.011 0.000 0.242 48 G C -0.364 174.551 174.900 0.025 0.000 0.982 48 G CA -0.270 44.841 45.100 0.020 0.000 0.662 48 G HN 0.330 nan 8.290 nan 0.000 0.527 49 E N 0.574 120.790 120.200 0.027 0.000 2.442 49 E HA 0.421 4.764 4.350 -0.011 0.000 0.262 49 E C 0.406 177.032 176.600 0.043 0.000 1.004 49 E CA 0.505 56.925 56.400 0.033 0.000 0.928 49 E CB 0.741 30.462 29.700 0.034 0.000 0.937 49 E HN 0.468 nan 8.360 nan 0.000 0.446 50 E N 2.881 123.109 120.200 0.047 0.000 2.255 50 E HA 0.311 4.655 4.350 -0.011 0.000 0.256 50 E C -1.545 175.095 176.600 0.067 0.000 0.887 50 E CA -0.551 55.884 56.400 0.059 0.000 0.782 50 E CB 0.568 30.297 29.700 0.048 0.000 1.214 50 E HN 0.330 nan 8.360 nan 0.000 0.417 51 L N 3.529 124.809 121.223 0.095 0.000 2.346 51 L HA 0.567 4.900 4.340 -0.011 0.000 0.274 51 L C -0.231 176.705 176.870 0.110 0.000 1.007 51 L CA -0.712 54.169 54.840 0.068 0.000 0.818 51 L CB 1.866 43.921 42.059 -0.007 0.000 1.284 51 L HN 0.328 nan 8.230 nan 0.000 0.424 52 K N 1.374 121.769 120.400 -0.008 0.000 2.318 52 K HA 0.843 5.156 4.320 -0.011 0.000 0.249 52 K C -1.004 175.384 176.600 -0.353 0.000 0.942 52 K CA -0.869 55.335 56.287 -0.137 0.000 0.808 52 K CB 2.373 34.707 32.500 -0.276 0.000 1.189 52 K HN 0.649 nan 8.250 nan 0.000 0.428 53 A N 3.099 125.717 122.820 -0.337 0.000 2.260 53 A HA 0.628 4.941 4.320 -0.011 0.000 0.314 53 A C -1.028 176.303 177.584 -0.421 0.000 1.257 53 A CA -0.461 51.396 52.037 -0.299 0.000 0.871 53 A CB -0.086 18.831 19.000 -0.138 0.000 1.166 53 A HN 0.585 nan 8.150 nan 0.000 0.522 54 F N 0.895 120.856 119.950 0.019 0.000 2.523 54 F HA 0.447 4.968 4.527 -0.011 0.000 0.329 54 F C 0.568 176.381 175.800 0.023 0.000 1.061 54 F CA -0.587 57.429 58.000 0.026 0.000 0.967 54 F CB 2.028 41.041 39.000 0.022 0.000 1.218 54 F HN 0.661 nan 8.300 nan 0.000 0.480 55 N N -0.127 118.718 118.700 0.241 0.000 2.372 55 N HA 0.328 5.062 4.740 -0.011 0.000 0.291 55 N C 0.345 175.931 175.510 0.128 0.000 1.024 55 N CA -0.383 52.752 53.050 0.142 0.000 0.873 55 N CB 1.851 40.405 38.487 0.112 0.000 1.206 55 N HN 0.437 nan 8.380 nan 0.000 0.486 56 V N 3.098 123.070 119.914 0.098 0.000 2.490 56 V HA -0.184 3.930 4.120 -0.011 0.000 0.250 56 V C 2.346 178.498 176.094 0.096 0.000 1.061 56 V CA 1.574 63.925 62.300 0.085 0.000 1.064 56 V CB -0.571 31.289 31.823 0.060 0.000 0.670 56 V HN 0.664 nan 8.190 nan 0.000 0.461 57 R N 0.493 121.050 120.500 0.094 0.000 2.105 57 R HA -0.161 4.172 4.340 -0.011 0.000 0.239 57 R C 1.901 178.284 176.300 0.139 0.000 1.135 57 R CA 1.938 58.104 56.100 0.109 0.000 0.967 57 R CB -0.456 29.905 30.300 0.102 0.000 0.861 57 R HN 0.537 nan 8.270 nan 0.000 0.442 58 D N -1.284 119.186 120.400 0.117 0.000 2.149 58 D HA -0.052 4.582 4.640 -0.011 0.000 0.201 58 D C 1.713 178.065 176.300 0.087 0.000 0.972 58 D CA 1.529 55.589 54.000 0.100 0.000 0.835 58 D CB -0.475 40.381 40.800 0.092 0.000 0.966 58 D HN 0.481 nan 8.370 nan 0.000 0.476 59 G N -0.135 108.717 108.800 0.086 0.000 2.408 59 G HA2 -0.297 3.656 3.960 -0.011 0.000 0.217 59 G HA3 -0.297 3.656 3.960 -0.011 0.000 0.217 59 G C 1.589 176.532 174.900 0.072 0.000 1.150 59 G CA 0.434 45.566 45.100 0.053 0.000 0.776 59 G HN 0.292 nan 8.290 nan 0.000 0.542 60 Y N 1.827 122.137 120.300 0.016 0.000 2.165 60 Y HA -0.068 4.475 4.550 -0.011 0.000 0.286 60 Y C 2.766 178.679 175.900 0.021 0.000 1.155 60 Y CA 1.700 59.812 58.100 0.018 0.000 1.164 60 Y CB -0.360 38.116 38.460 0.026 0.000 0.978 60 Y HN 0.142 nan 8.280 nan 0.000 0.513 61 G N 0.366 109.220 108.800 0.092 0.000 2.446 61 G HA2 -0.277 3.677 3.960 -0.011 0.000 0.217 61 G HA3 -0.277 3.677 3.960 -0.011 0.000 0.217 61 G C 1.669 176.534 174.900 -0.059 0.000 1.168 61 G CA 1.398 46.509 45.100 0.019 0.000 0.771 61 G HN 0.496 nan 8.290 nan 0.000 0.551 62 I N 0.166 120.714 120.570 -0.037 0.000 2.226 62 I HA -0.159 4.005 4.170 -0.011 0.000 0.245 62 I C 3.038 179.107 176.117 -0.080 0.000 1.100 62 I CA 1.069 62.342 61.300 -0.046 0.000 1.374 62 I CB -0.139 37.843 38.000 -0.031 0.000 1.057 62 I HN 0.066 nan 8.210 nan 0.000 0.413 63 R N -0.462 119.966 120.500 -0.121 0.000 2.092 63 R HA -0.127 4.207 4.340 -0.011 0.000 0.231 63 R C 2.390 178.582 176.300 -0.181 0.000 1.119 63 R CA 1.481 57.495 56.100 -0.143 0.000 0.970 63 R CB -0.591 29.614 30.300 -0.158 0.000 0.864 63 R HN 0.415 nan 8.270 nan 0.000 0.440 64 C N -0.017 119.122 119.300 -0.268 0.000 2.446 64 C HA -0.021 4.433 4.460 -0.011 0.000 0.277 64 C C 2.915 177.835 174.990 -0.117 0.000 1.275 64 C CA 0.749 59.628 59.018 -0.231 0.000 1.727 64 C CB -0.876 26.692 27.740 -0.287 0.000 2.010 64 C HN 0.606 nan 8.230 nan 0.000 0.486 65 A N 0.439 123.206 122.820 -0.089 0.000 1.883 65 A HA -0.141 4.172 4.320 -0.011 0.000 0.217 65 A C 2.089 179.650 177.584 -0.039 0.000 1.186 65 A CA 1.592 53.600 52.037 -0.048 0.000 0.624 65 A CB -0.698 18.282 19.000 -0.033 0.000 0.822 65 A HN 0.598 nan 8.150 nan 0.000 0.444 66 L N -0.050 121.147 121.223 -0.043 0.000 2.083 66 L HA -0.158 4.176 4.340 -0.011 0.000 0.209 66 L C 2.811 179.664 176.870 -0.030 0.000 1.083 66 L CA 1.769 56.592 54.840 -0.027 0.000 0.752 66 L CB -0.650 41.392 42.059 -0.029 0.000 0.899 66 L HN 0.656 nan 8.230 nan 0.000 0.433 67 T N -5.551 108.975 114.554 -0.047 0.000 3.085 67 T HA -0.002 4.342 4.350 -0.011 0.000 0.263 67 T C 1.270 175.951 174.700 -0.032 0.000 1.127 67 T CA 0.518 62.594 62.100 -0.041 0.000 1.103 67 T CB -0.017 68.819 68.868 -0.054 0.000 0.921 67 T HN 0.096 nan 8.240 nan 0.000 0.510 68 S N 1.361 117.042 115.700 -0.032 0.000 2.506 68 S HA 0.451 4.915 4.470 -0.011 0.000 0.245 68 S C 0.730 175.321 174.600 -0.015 0.000 1.088 68 S CA 0.215 58.401 58.200 -0.022 0.000 1.099 68 S CB -0.839 62.346 63.200 -0.025 0.000 0.805 68 S HN 0.829 nan 8.310 nan 0.000 0.461 69 D N 1.039 121.432 120.400 -0.011 0.000 2.837 69 D HA -0.183 4.450 4.640 -0.011 0.000 0.230 69 D C -0.079 176.218 176.300 -0.004 0.000 1.152 69 D CA 1.131 55.128 54.000 -0.006 0.000 0.736 69 D CB -2.331 38.466 40.800 -0.005 0.000 1.084 69 D HN 0.597 nan 8.370 nan 0.000 0.429 70 I N -0.074 120.493 120.570 -0.005 0.000 2.410 70 I HA 0.370 4.534 4.170 -0.011 0.000 0.286 70 I C 0.135 176.255 176.117 0.006 0.000 1.009 70 I CA -0.968 60.331 61.300 -0.002 0.000 1.111 70 I CB 1.860 39.856 38.000 -0.006 0.000 1.262 70 I HN 0.106 nan 8.210 nan 0.000 0.443 71 E N 5.013 125.220 120.200 0.013 0.000 2.354 71 E HA 0.321 4.665 4.350 -0.011 0.000 0.269 71 E C -0.818 175.804 176.600 0.036 0.000 1.036 71 E CA -0.206 56.217 56.400 0.037 0.000 0.876 71 E CB 2.216 31.935 29.700 0.032 0.000 1.009 71 E HN 0.221 nan 8.360 nan 0.000 0.416 72 V N 2.061 122.013 119.914 0.065 0.000 2.448 72 V HA 0.613 4.726 4.120 -0.011 0.000 0.295 72 V C 0.039 176.194 176.094 0.102 0.000 1.025 72 V CA -0.675 61.657 62.300 0.053 0.000 0.859 72 V CB 1.448 33.286 31.823 0.026 0.000 0.988 72 V HN 0.740 nan 8.190 nan 0.000 0.431 73 A N 5.468 128.341 122.820 0.089 0.000 2.386 73 A HA 0.979 5.292 4.320 -0.011 0.000 0.308 73 A C -1.020 176.629 177.584 0.108 0.000 1.128 73 A CA -0.688 51.440 52.037 0.151 0.000 0.789 73 A CB 1.436 20.542 19.000 0.177 0.000 1.325 73 A HN 0.736 nan 8.150 nan 0.000 0.437 74 I N 1.027 121.692 120.570 0.158 0.000 2.499 74 I HA 0.391 4.555 4.170 -0.011 0.000 0.288 74 I C -1.145 175.094 176.117 0.204 0.000 1.048 74 I CA -0.129 61.243 61.300 0.119 0.000 1.062 74 I CB 1.876 39.924 38.000 0.079 0.000 1.238 74 I HN 0.473 nan 8.210 nan 0.000 0.426 75 I N 5.036 125.698 120.570 0.154 0.000 2.389 75 I HA 0.472 4.636 4.170 -0.011 0.000 0.288 75 I C -0.188 176.015 176.117 0.143 0.000 0.999 75 I CA -0.302 61.107 61.300 0.181 0.000 1.129 75 I CB 2.026 40.114 38.000 0.148 0.000 1.288 75 I HN 0.439 nan 8.210 nan 0.000 0.444 76 T N 3.063 117.703 114.554 0.145 0.000 2.909 76 T HA 0.437 4.781 4.350 -0.011 0.000 0.299 76 T C 0.870 175.632 174.700 0.103 0.000 1.073 76 T CA -0.300 61.869 62.100 0.115 0.000 0.999 76 T CB 1.753 70.686 68.868 0.110 0.000 1.098 76 T HN 0.767 nan 8.240 nan 0.000 0.477 77 G N 1.801 110.652 108.800 0.084 0.000 2.511 77 G HA2 0.400 4.354 3.960 -0.011 0.000 0.217 77 G HA3 0.400 4.354 3.960 -0.011 0.000 0.217 77 G C 0.698 175.635 174.900 0.062 0.000 1.133 77 G CA 0.827 45.968 45.100 0.069 0.000 0.792 77 G HN 0.968 nan 8.290 nan 0.000 0.539 78 R N -0.079 120.459 120.500 0.064 0.000 2.943 78 R HA 0.829 5.163 4.340 -0.011 0.000 0.246 78 R C -0.606 175.730 176.300 0.060 0.000 1.201 78 R CA -0.763 55.370 56.100 0.056 0.000 1.056 78 R CB 0.353 30.683 30.300 0.050 0.000 1.243 78 R HN 0.269 nan 8.270 nan 0.000 0.498 79 K N 0.287 120.717 120.400 0.050 0.000 2.358 79 K HA 0.711 5.024 4.320 -0.011 0.000 0.260 79 K C -1.327 175.300 176.600 0.046 0.000 0.956 79 K CA -0.486 55.829 56.287 0.047 0.000 0.834 79 K CB 2.116 34.638 32.500 0.037 0.000 1.102 79 K HN 0.839 nan 8.250 nan 0.000 0.431 80 A N 2.423 125.274 122.820 0.051 0.000 2.459 80 A HA 0.257 4.570 4.320 -0.011 0.000 0.296 80 A C 0.387 178.002 177.584 0.051 0.000 1.039 80 A CA -0.760 51.311 52.037 0.055 0.000 0.698 80 A CB 1.448 20.492 19.000 0.074 0.000 1.261 80 A HN 0.818 nan 8.150 nan 0.000 0.405 81 K N 1.465 121.891 120.400 0.043 0.000 2.097 81 K HA -0.169 4.145 4.320 -0.011 0.000 0.206 81 K C 1.781 178.408 176.600 0.046 0.000 1.049 81 K CA 2.138 58.445 56.287 0.034 0.000 0.933 81 K CB -0.498 32.018 32.500 0.027 0.000 0.717 81 K HN 0.826 nan 8.250 nan 0.000 0.442 82 L N -0.918 120.348 121.223 0.072 0.000 2.127 82 L HA -0.131 4.202 4.340 -0.011 0.000 0.211 82 L C 1.869 178.813 176.870 0.122 0.000 1.089 82 L CA 1.412 56.317 54.840 0.109 0.000 0.757 82 L CB -0.888 41.261 42.059 0.149 0.000 0.899 82 L HN -0.135 nan 8.230 nan 0.000 0.434 83 V N 0.120 120.105 119.914 0.117 0.000 2.379 83 V HA -0.173 3.941 4.120 -0.011 0.000 0.245 83 V C 2.658 178.754 176.094 0.002 0.000 1.044 83 V CA 1.852 64.203 62.300 0.086 0.000 1.036 83 V CB -0.673 31.218 31.823 0.114 0.000 0.664 83 V HN 0.513 nan 8.190 nan 0.000 0.453 84 E N 0.149 120.354 120.200 0.008 0.000 2.058 84 E HA -0.255 4.088 4.350 -0.011 0.000 0.194 84 E C 1.962 178.541 176.600 -0.035 0.000 0.997 84 E CA 1.610 57.999 56.400 -0.018 0.000 0.801 84 E CB -0.205 29.488 29.700 -0.011 0.000 0.746 84 E HN 0.572 nan 8.360 nan 0.000 0.450 85 D N 0.007 120.394 120.400 -0.022 0.000 2.144 85 D HA -0.141 4.493 4.640 -0.011 0.000 0.199 85 D C 1.961 178.218 176.300 -0.071 0.000 0.984 85 D CA 0.819 54.801 54.000 -0.030 0.000 0.834 85 D CB -0.095 40.704 40.800 -0.002 0.000 0.955 85 D HN -0.062 nan 8.370 nan 0.000 0.465 86 R N 0.577 121.004 120.500 -0.122 0.000 2.066 86 R HA -0.027 4.306 4.340 -0.011 0.000 0.232 86 R C 2.190 178.365 176.300 -0.208 0.000 1.131 86 R CA 1.128 57.072 56.100 -0.260 0.000 0.955 86 R CB -1.009 28.944 30.300 -0.579 0.000 0.851 86 R HN 0.178 nan 8.270 nan 0.000 0.432 87 C N -0.161 119.047 119.300 -0.152 0.000 2.432 87 C HA 0.066 4.519 4.460 -0.011 0.000 0.277 87 C C 2.744 177.681 174.990 -0.088 0.000 1.249 87 C CA 0.679 59.631 59.018 -0.110 0.000 1.725 87 C CB -1.295 26.398 27.740 -0.079 0.000 2.028 87 C HN 0.640 nan 8.230 nan 0.000 0.477 88 A N 0.513 123.287 122.820 -0.077 0.000 1.873 88 A HA -0.254 4.059 4.320 -0.011 0.000 0.218 88 A C 2.188 179.736 177.584 -0.060 0.000 1.193 88 A CA 2.791 54.791 52.037 -0.063 0.000 0.629 88 A CB -1.354 17.615 19.000 -0.051 0.000 0.826 88 A HN 0.562 nan 8.150 nan 0.000 0.447 89 T N 0.197 114.712 114.554 -0.065 0.000 2.720 89 T HA -0.102 4.242 4.350 -0.011 0.000 0.268 89 T C 1.656 176.321 174.700 -0.059 0.000 1.037 89 T CA 1.606 63.671 62.100 -0.058 0.000 1.144 89 T CB -0.334 68.495 68.868 -0.065 0.000 0.864 89 T HN 0.378 nan 8.240 nan 0.000 0.444 90 L N -0.189 120.988 121.223 -0.078 0.000 2.418 90 L HA 0.239 4.573 4.340 -0.011 0.000 0.218 90 L C 1.942 178.778 176.870 -0.057 0.000 1.125 90 L CA 0.519 55.317 54.840 -0.069 0.000 0.835 90 L CB -0.275 41.730 42.059 -0.090 0.000 0.953 90 L HN 0.511 nan 8.230 nan 0.000 0.454 91 G N 0.886 109.652 108.800 -0.057 0.000 2.132 91 G HA2 -0.263 3.690 3.960 -0.011 0.000 0.234 91 G HA3 -0.263 3.690 3.960 -0.011 0.000 0.234 91 G C 0.133 175.001 174.900 -0.053 0.000 0.989 91 G CA -0.369 44.700 45.100 -0.052 0.000 0.676 91 G HN 0.252 nan 8.290 nan 0.000 0.522 92 I N 2.105 122.642 120.570 -0.055 0.000 2.379 92 I HA 0.306 4.469 4.170 -0.011 0.000 0.290 92 I C 1.735 177.805 176.117 -0.078 0.000 1.063 92 I CA 0.652 61.927 61.300 -0.042 0.000 1.351 92 I CB 1.259 39.242 38.000 -0.028 0.000 1.410 92 I HN 0.260 nan 8.210 nan 0.000 0.505 93 T N 0.218 114.693 114.554 -0.132 0.000 3.054 93 T HA 0.148 4.492 4.350 -0.011 0.000 0.255 93 T C 0.473 174.946 174.700 -0.378 0.000 1.035 93 T CA 0.075 62.020 62.100 -0.259 0.000 0.941 93 T CB -0.299 68.374 68.868 -0.325 0.000 1.026 93 T HN 0.512 nan 8.240 nan 0.000 0.533 94 H N 0.973 120.020 119.070 -0.039 0.000 2.572 94 H HA 0.601 5.151 4.556 -0.011 0.000 0.248 94 H C -1.094 174.220 175.328 -0.024 0.000 1.397 94 H CA -0.788 55.240 56.048 -0.032 0.000 1.319 94 H CB 0.588 30.407 29.762 0.094 0.000 1.452 94 H HN 0.128 nan 8.280 nan 0.000 0.535 95 L N 2.858 124.022 121.223 -0.098 0.000 2.313 95 L HA 0.389 4.722 4.340 -0.011 0.000 0.283 95 L C -1.625 175.118 176.870 -0.212 0.000 1.013 95 L CA -0.725 54.084 54.840 -0.053 0.000 0.816 95 L CB 0.423 42.449 42.059 -0.055 0.000 1.236 95 L HN 0.365 nan 8.230 nan 0.000 0.419 96 Y N 3.967 124.303 120.300 0.061 0.000 2.447 96 Y HA 0.527 5.071 4.550 -0.010 0.000 0.325 96 Y C -0.076 175.857 175.900 0.055 0.000 0.976 96 Y CA -0.456 57.680 58.100 0.060 0.000 1.280 96 Y CB 1.305 39.809 38.460 0.073 0.000 1.104 96 Y HN 0.543 nan 8.280 nan 0.000 0.486 97 Q N 0.818 120.701 119.800 0.138 0.000 2.257 97 Q HA 0.536 4.869 4.340 -0.011 0.000 0.262 97 Q C 0.612 176.672 176.000 0.100 0.000 0.997 97 Q CA -0.368 55.498 55.803 0.105 0.000 0.873 97 Q CB 1.949 30.725 28.738 0.063 0.000 1.312 97 Q HN 0.969 nan 8.270 nan 0.000 0.450 98 G N 1.624 110.475 108.800 0.085 0.000 2.221 98 G HA2 -0.231 3.723 3.960 -0.011 0.000 0.265 98 G HA3 -0.231 3.723 3.960 -0.011 0.000 0.265 98 G C -0.215 174.732 174.900 0.079 0.000 1.041 98 G CA -0.136 45.007 45.100 0.071 0.000 0.807 98 G HN 0.422 nan 8.290 nan 0.000 0.502 99 Q N 0.464 120.320 119.800 0.095 0.000 2.423 99 Q HA 0.406 4.740 4.340 -0.011 0.000 0.235 99 Q C 1.343 177.380 176.000 0.060 0.000 1.100 99 Q CA 0.564 56.420 55.803 0.087 0.000 0.908 99 Q CB 1.306 30.108 28.738 0.107 0.000 1.312 99 Q HN 0.397 nan 8.270 nan 0.000 0.497 100 S N 3.197 118.925 115.700 0.046 0.000 2.338 100 S HA -0.091 4.372 4.470 -0.011 0.000 0.218 100 S C 0.860 175.472 174.600 0.020 0.000 1.032 100 S CA 0.755 58.973 58.200 0.031 0.000 0.999 100 S CB 0.220 63.435 63.200 0.026 0.000 0.905 100 S HN 0.565 nan 8.310 nan 0.000 0.439 101 N N 1.429 120.139 118.700 0.017 0.000 2.521 101 N HA 0.219 4.953 4.740 -0.011 0.000 0.236 101 N C 0.390 175.897 175.510 -0.004 0.000 1.067 101 N CA -0.009 53.042 53.050 0.001 0.000 0.939 101 N CB 0.616 39.105 38.487 0.003 0.000 1.201 101 N HN 0.376 nan 8.380 nan 0.000 0.511 102 K N 2.304 122.692 120.400 -0.020 0.000 2.283 102 K HA 0.013 4.326 4.320 -0.011 0.000 0.202 102 K C 1.400 177.979 176.600 -0.036 0.000 1.048 102 K CA 0.736 57.008 56.287 -0.026 0.000 0.948 102 K CB 0.255 32.734 32.500 -0.036 0.000 0.742 102 K HN 0.501 nan 8.250 nan 0.000 0.458 103 L N 0.841 122.038 121.223 -0.044 0.000 2.141 103 L HA -0.166 4.167 4.340 -0.011 0.000 0.209 103 L C 2.128 179.035 176.870 0.062 0.000 1.094 103 L CA 0.514 55.361 54.840 0.011 0.000 0.763 103 L CB -0.392 41.650 42.059 -0.028 0.000 0.908 103 L HN 0.147 nan 8.230 nan 0.000 0.437 104 I N 0.503 121.079 120.570 0.010 0.000 2.127 104 I HA -0.280 3.883 4.170 -0.011 0.000 0.241 104 I C 2.860 178.945 176.117 -0.053 0.000 1.075 104 I CA 1.751 63.049 61.300 -0.003 0.000 1.334 104 I CB -1.454 36.550 38.000 0.008 0.000 1.040 104 I HN 0.196 nan 8.210 nan 0.000 0.405 105 A N 0.429 123.172 122.820 -0.127 0.000 1.933 105 A HA -0.251 4.062 4.320 -0.011 0.000 0.218 105 A C 2.351 179.734 177.584 -0.335 0.000 1.175 105 A CA 1.365 53.140 52.037 -0.436 0.000 0.628 105 A CB -1.080 17.560 19.000 -0.600 0.000 0.814 105 A HN 0.422 nan 8.150 nan 0.000 0.444 106 F N 0.848 120.643 119.950 -0.259 0.000 2.102 106 F HA -0.162 4.360 4.527 -0.008 0.000 0.298 106 F C 2.584 178.299 175.800 -0.141 0.000 1.105 106 F CA 1.881 59.773 58.000 -0.181 0.000 1.239 106 F CB -0.050 38.862 39.000 -0.147 0.000 0.991 106 F HN 0.209 nan 8.300 nan 0.000 0.474 107 S N -0.182 115.431 115.700 -0.146 0.000 2.368 107 S HA -0.225 4.238 4.470 -0.011 0.000 0.224 107 S C 1.546 176.035 174.600 -0.186 0.000 1.029 107 S CA 1.466 59.542 58.200 -0.205 0.000 0.988 107 S CB -0.519 62.641 63.200 -0.067 0.000 0.838 107 S HN 0.527 nan 8.310 nan 0.000 0.462 108 D N 1.373 121.699 120.400 -0.124 0.000 2.116 108 D HA -0.105 4.529 4.640 -0.011 0.000 0.193 108 D C 1.847 178.101 176.300 -0.077 0.000 0.998 108 D CA 1.100 55.066 54.000 -0.056 0.000 0.836 108 D CB -0.276 40.545 40.800 0.034 0.000 0.951 108 D HN 0.258 nan 8.370 nan 0.000 0.449 109 L N -0.132 120.995 121.223 -0.160 0.000 2.042 109 L HA -0.166 4.168 4.340 -0.011 0.000 0.210 109 L C 2.469 179.205 176.870 -0.224 0.000 1.076 109 L CA 0.585 55.321 54.840 -0.173 0.000 0.749 109 L CB -0.283 41.650 42.059 -0.209 0.000 0.893 109 L HN 0.260 nan 8.230 nan 0.000 0.432 110 L N -0.274 120.752 121.223 -0.330 0.000 2.093 110 L HA -0.189 4.144 4.340 -0.011 0.000 0.208 110 L C 3.030 179.786 176.870 -0.190 0.000 1.085 110 L CA 2.130 56.778 54.840 -0.320 0.000 0.755 110 L CB -1.399 40.366 42.059 -0.491 0.000 0.904 110 L HN 0.387 nan 8.230 nan 0.000 0.435 111 E N 0.504 120.614 120.200 -0.151 0.000 2.112 111 E HA -0.234 4.109 4.350 -0.011 0.000 0.190 111 E C 2.211 178.776 176.600 -0.059 0.000 0.979 111 E CA 1.187 57.533 56.400 -0.089 0.000 0.814 111 E CB -0.297 29.362 29.700 -0.067 0.000 0.762 111 E HN 0.403 nan 8.360 nan 0.000 0.460 112 K N -0.876 119.493 120.400 -0.052 0.000 2.148 112 K HA 0.091 4.405 4.320 -0.011 0.000 0.204 112 K C 1.709 178.293 176.600 -0.025 0.000 1.050 112 K CA 1.021 57.299 56.287 -0.014 0.000 0.942 112 K CB -0.071 32.444 32.500 0.024 0.000 0.724 112 K HN 0.365 nan 8.250 nan 0.000 0.446 113 L N -0.293 120.889 121.223 -0.068 0.000 2.693 113 L HA 0.299 4.632 4.340 -0.011 0.000 0.235 113 L C 0.106 176.943 176.870 -0.056 0.000 1.127 113 L CA -0.003 54.799 54.840 -0.063 0.000 0.914 113 L CB 0.620 42.617 42.059 -0.104 0.000 1.193 113 L HN 0.099 nan 8.230 nan 0.000 0.502 114 A N 1.043 123.827 122.820 -0.060 0.000 2.519 114 A HA -0.210 4.103 4.320 -0.011 0.000 0.297 114 A C -0.123 177.426 177.584 -0.058 0.000 1.472 114 A CA 0.736 52.741 52.037 -0.053 0.000 0.739 114 A CB -2.168 16.811 19.000 -0.034 0.000 1.096 114 A HN 0.367 nan 8.150 nan 0.000 0.414 115 I N -0.861 119.660 120.570 -0.082 0.000 2.828 115 I HA 0.697 4.860 4.170 -0.011 0.000 0.302 115 I C 0.535 176.595 176.117 -0.095 0.000 1.101 115 I CA -0.365 60.887 61.300 -0.081 0.000 1.031 115 I CB 2.205 40.151 38.000 -0.091 0.000 1.231 115 I HN 0.681 nan 8.210 nan 0.000 0.427 116 A N 5.201 127.981 122.820 -0.066 0.000 2.306 116 A HA 0.631 4.944 4.320 -0.011 0.000 0.330 116 A C -2.151 175.412 177.584 -0.036 0.000 1.146 116 A CA -1.540 50.465 52.037 -0.054 0.000 0.827 116 A CB 0.535 19.519 19.000 -0.027 0.000 1.178 116 A HN 0.510 nan 8.150 nan 0.000 0.490 117 P HA -0.123 nan 4.420 nan 0.000 0.217 117 P C 1.535 178.893 177.300 0.097 0.000 1.148 117 P CA 2.287 65.459 63.100 0.119 0.000 0.828 117 P CB 0.172 31.973 31.700 0.168 0.000 0.783 118 E N -0.289 119.939 120.200 0.046 0.000 2.338 118 E HA -0.169 4.175 4.350 -0.011 0.000 0.197 118 E C 1.537 178.155 176.600 0.030 0.000 1.007 118 E CA 1.059 57.479 56.400 0.034 0.000 0.849 118 E CB -1.409 28.302 29.700 0.018 0.000 0.774 118 E HN 0.359 nan 8.360 nan 0.000 0.506 119 N N -0.054 118.660 118.700 0.024 0.000 2.322 119 N HA 0.089 4.822 4.740 -0.011 0.000 0.194 119 N C -0.463 175.065 175.510 0.031 0.000 1.126 119 N CA 0.204 53.263 53.050 0.015 0.000 0.845 119 N CB 1.213 39.697 38.487 -0.006 0.000 0.976 119 N HN 0.281 nan 8.380 nan 0.000 0.475 120 V N 0.811 120.765 119.914 0.067 0.000 2.459 120 V HA 0.665 4.779 4.120 -0.011 0.000 0.295 120 V C -0.014 176.147 176.094 0.110 0.000 1.029 120 V CA -1.136 61.229 62.300 0.108 0.000 0.874 120 V CB 1.590 33.545 31.823 0.220 0.000 0.985 120 V HN 0.079 nan 8.190 nan 0.000 0.438 121 A N 4.224 127.105 122.820 0.102 0.000 2.340 121 A HA 0.850 5.164 4.320 -0.011 0.000 0.331 121 A C -1.469 176.208 177.584 0.154 0.000 1.140 121 A CA -0.556 51.544 52.037 0.105 0.000 0.801 121 A CB 1.113 20.150 19.000 0.061 0.000 1.234 121 A HN 0.919 nan 8.150 nan 0.000 0.469 122 Y N 1.572 121.884 120.300 0.020 0.000 2.386 122 Y HA 0.514 5.058 4.550 -0.010 0.000 0.334 122 Y C -1.180 174.739 175.900 0.032 0.000 1.002 122 Y CA -0.647 57.460 58.100 0.011 0.000 1.068 122 Y CB 1.981 40.412 38.460 -0.048 0.000 1.203 122 Y HN 0.491 nan 8.280 nan 0.000 0.443 123 V N 6.276 126.061 119.914 -0.216 0.000 2.347 123 V HA 0.788 4.901 4.120 -0.011 0.000 0.280 123 V C 0.307 176.336 176.094 -0.108 0.000 1.021 123 V CA -0.054 62.207 62.300 -0.064 0.000 0.847 123 V CB 0.784 32.572 31.823 -0.059 0.000 0.990 123 V HN 0.937 nan 8.190 nan 0.000 0.444 124 G N 2.478 111.374 108.800 0.161 0.000 2.816 124 G HA2 0.669 4.622 3.960 -0.011 0.000 0.288 124 G HA3 0.669 4.622 3.960 -0.011 0.000 0.288 124 G C -0.215 174.775 174.900 0.151 0.000 1.334 124 G CA 0.154 45.391 45.100 0.229 0.000 0.978 124 G HN 0.638 nan 8.290 nan 0.000 0.493 125 D N -1.807 118.677 120.400 0.141 0.000 2.430 125 D HA 0.107 4.741 4.640 -0.011 0.000 0.289 125 D C -0.757 175.611 176.300 0.113 0.000 1.215 125 D CA 0.055 54.118 54.000 0.106 0.000 0.838 125 D CB 1.042 41.887 40.800 0.075 0.000 1.290 125 D HN 0.238 nan 8.370 nan 0.000 0.521 126 D N -0.186 120.279 120.400 0.109 0.000 2.636 126 D HA 0.372 5.006 4.640 -0.011 0.000 0.275 126 D C 1.327 177.654 176.300 0.044 0.000 1.130 126 D CA -0.616 53.421 54.000 0.061 0.000 1.031 126 D CB 1.888 42.705 40.800 0.029 0.000 1.451 126 D HN -0.128 nan 8.370 nan 0.000 0.505 127 L N 0.823 122.015 121.223 -0.052 0.000 2.291 127 L HA 0.002 4.336 4.340 -0.011 0.000 0.214 127 L C 2.231 179.130 176.870 0.047 0.000 1.120 127 L CA 0.648 55.474 54.840 -0.023 0.000 0.799 127 L CB -0.522 41.457 42.059 -0.134 0.000 0.925 127 L HN 0.479 nan 8.230 nan 0.000 0.446 128 I N -2.747 117.838 120.570 0.024 0.000 2.530 128 I HA -0.213 3.951 4.170 -0.011 0.000 0.257 128 I C 1.553 177.691 176.117 0.034 0.000 1.179 128 I CA 1.340 62.657 61.300 0.029 0.000 1.440 128 I CB -0.528 37.487 38.000 0.025 0.000 1.087 128 I HN 0.137 nan 8.210 nan 0.000 0.440 129 D N 0.421 120.867 120.400 0.077 0.000 2.277 129 D HA -0.150 4.484 4.640 -0.011 0.000 0.208 129 D C 1.709 177.958 176.300 -0.085 0.000 0.962 129 D CA 0.755 54.783 54.000 0.048 0.000 0.865 129 D CB -0.287 40.656 40.800 0.238 0.000 0.939 129 D HN 0.662 nan 8.370 nan 0.000 0.510 130 W N 1.992 123.208 121.300 -0.139 0.000 2.358 130 W HA -0.111 4.549 4.660 -0.000 0.000 0.303 130 W C -1.212 175.181 176.519 -0.211 0.000 1.208 130 W CA 0.920 58.172 57.345 -0.154 0.000 1.274 130 W CB -0.961 28.442 29.460 -0.096 0.000 1.138 130 W HN 0.026 nan 8.180 nan 0.000 0.515 131 P HA -0.207 nan 4.420 nan 0.000 0.216 131 P C 1.768 178.691 177.300 -0.628 0.000 1.150 131 P CA 2.047 64.880 63.100 -0.444 0.000 0.843 131 P CB -0.238 31.326 31.700 -0.227 0.000 0.787 132 V N -1.327 118.173 119.914 -0.690 0.000 2.323 132 V HA -0.202 3.912 4.120 -0.011 0.000 0.244 132 V C 2.394 177.882 176.094 -1.011 0.000 1.041 132 V CA 1.726 63.474 62.300 -0.920 0.000 1.025 132 V CB -1.145 30.083 31.823 -0.992 0.000 0.656 132 V HN 0.069 nan 8.190 nan 0.000 0.451 133 M N 0.356 119.348 119.600 -1.012 0.000 2.202 133 M HA -0.187 4.287 4.480 -0.011 0.000 0.262 133 M C 2.390 178.085 176.300 -1.008 0.000 1.063 133 M CA 2.272 57.072 55.300 -0.833 0.000 1.097 133 M CB -0.618 31.681 32.600 -0.501 0.000 1.382 133 M HN 0.586 nan 8.290 nan 0.000 0.413 134 E N 1.158 120.495 120.200 -1.438 0.000 2.204 134 E HA -0.188 4.155 4.350 -0.011 0.000 0.195 134 E C 1.728 178.012 176.600 -0.527 0.000 0.990 134 E CA 1.520 57.284 56.400 -1.060 0.000 0.821 134 E CB -0.735 28.404 29.700 -0.936 0.000 0.750 134 E HN 0.644 nan 8.360 nan 0.000 0.477 135 K N -0.219 119.857 120.400 -0.540 0.000 2.323 135 K HA 0.166 4.479 4.320 -0.011 0.000 0.197 135 K C 1.324 177.807 176.600 -0.195 0.000 1.043 135 K CA 0.669 56.751 56.287 -0.342 0.000 0.997 135 K CB 0.367 32.605 32.500 -0.437 0.000 0.807 135 K HN 0.452 nan 8.250 nan 0.000 0.497 136 V N -1.674 118.095 119.914 -0.241 0.000 3.214 136 V HA 0.354 4.468 4.120 -0.011 0.000 0.306 136 V C 1.399 177.487 176.094 -0.010 0.000 1.078 136 V CA -0.127 62.138 62.300 -0.059 0.000 1.077 136 V CB 1.092 32.890 31.823 -0.042 0.000 1.121 136 V HN 0.160 nan 8.190 nan 0.000 0.468 137 G N 0.719 109.543 108.800 0.040 0.000 2.394 137 G HA2 0.063 4.017 3.960 -0.011 0.000 0.215 137 G HA3 0.063 4.017 3.960 -0.011 0.000 0.215 137 G C 0.299 175.222 174.900 0.038 0.000 1.165 137 G CA 0.910 46.031 45.100 0.035 0.000 0.784 137 G HN 0.741 nan 8.290 nan 0.000 0.535 138 L N 1.903 123.157 121.223 0.051 0.000 2.415 138 L HA 0.539 4.873 4.340 -0.011 0.000 0.268 138 L C -0.119 176.810 176.870 0.098 0.000 0.984 138 L CA -0.887 53.995 54.840 0.068 0.000 0.853 138 L CB 1.834 43.925 42.059 0.053 0.000 1.215 138 L HN 0.067 nan 8.230 nan 0.000 0.419 139 S N 3.844 119.612 115.700 0.114 0.000 2.499 139 S HA 0.857 5.321 4.470 -0.011 0.000 0.279 139 S C -0.427 174.296 174.600 0.204 0.000 1.219 139 S CA -0.668 57.626 58.200 0.156 0.000 1.062 139 S CB 1.629 64.918 63.200 0.148 0.000 0.978 139 S HN 0.375 nan 8.310 nan 0.000 0.489 140 V N 1.892 121.936 119.914 0.218 0.000 2.588 140 V HA 0.804 4.917 4.120 -0.011 0.000 0.304 140 V C 0.062 176.256 176.094 0.168 0.000 1.042 140 V CA -0.761 61.662 62.300 0.204 0.000 0.877 140 V CB 1.537 33.483 31.823 0.204 0.000 0.996 140 V HN 1.199 nan 8.190 nan 0.000 0.425 141 A N 3.928 126.812 122.820 0.106 0.000 2.330 141 A HA 0.846 5.160 4.320 -0.011 0.000 0.327 141 A C -0.151 177.437 177.584 0.007 0.000 1.155 141 A CA -0.587 51.492 52.037 0.071 0.000 0.803 141 A CB 1.489 20.522 19.000 0.055 0.000 1.208 141 A HN 1.389 nan 8.150 nan 0.000 0.477 142 V N 0.513 120.438 119.914 0.019 0.000 3.096 142 V HA 0.474 4.587 4.120 -0.011 0.000 0.306 142 V C 1.447 177.523 176.094 -0.030 0.000 1.088 142 V CA 0.334 62.629 62.300 -0.008 0.000 1.129 142 V CB 0.219 32.049 31.823 0.013 0.000 1.014 142 V HN 1.445 nan 8.190 nan 0.000 0.486 143 A N 2.277 125.070 122.820 -0.045 0.000 1.948 143 A HA -0.161 4.152 4.320 -0.011 0.000 0.220 143 A C 1.465 179.029 177.584 -0.033 0.000 1.177 143 A CA 1.871 53.878 52.037 -0.050 0.000 0.636 143 A CB -0.832 18.144 19.000 -0.040 0.000 0.815 143 A HN 1.175 nan 8.150 nan 0.000 0.449 144 D N -0.552 119.839 120.400 -0.016 0.000 2.491 144 D HA 0.482 5.116 4.640 -0.011 0.000 0.228 144 D C 0.447 176.748 176.300 0.001 0.000 1.183 144 D CA 0.275 54.267 54.000 -0.012 0.000 0.827 144 D CB -0.737 40.059 40.800 -0.006 0.000 0.989 144 D HN 0.395 nan 8.370 nan 0.000 0.494 145 A N 0.575 123.400 122.820 0.010 0.000 2.429 145 A HA 0.048 4.361 4.320 -0.011 0.000 0.242 145 A C 0.509 178.121 177.584 0.047 0.000 1.088 145 A CA -0.295 51.769 52.037 0.044 0.000 0.784 145 A CB -0.098 18.933 19.000 0.052 0.000 1.038 145 A HN 0.522 nan 8.150 nan 0.000 0.501 146 H N 1.307 120.375 119.070 -0.004 0.000 3.064 146 H HA 0.003 4.550 4.556 -0.016 0.000 0.329 146 H C -1.573 173.737 175.328 -0.030 0.000 1.020 146 H CA -0.583 55.456 56.048 -0.015 0.000 1.402 146 H CB 0.720 30.476 29.762 -0.010 0.000 1.379 146 H HN 0.249 nan 8.280 nan 0.000 0.594 147 P HA -0.156 nan 4.420 nan 0.000 0.217 147 P C 1.655 178.901 177.300 -0.090 0.000 1.148 147 P CA 1.145 64.103 63.100 -0.237 0.000 0.828 147 P CB 0.174 31.684 31.700 -0.316 0.000 0.783 148 L N -2.241 119.028 121.223 0.076 0.000 2.418 148 L HA -0.025 4.309 4.340 -0.011 0.000 0.218 148 L C 2.156 179.019 176.870 -0.012 0.000 1.125 148 L CA 0.391 55.282 54.840 0.084 0.000 0.835 148 L CB -0.436 41.721 42.059 0.164 0.000 0.953 148 L HN -0.007 nan 8.230 nan 0.000 0.454 149 L N -0.297 120.953 121.223 0.044 0.000 2.209 149 L HA -0.026 4.308 4.340 -0.011 0.000 0.207 149 L C 2.206 179.041 176.870 -0.058 0.000 1.094 149 L CA 1.285 56.100 54.840 -0.042 0.000 0.790 149 L CB -0.071 42.023 42.059 0.060 0.000 0.932 149 L HN 0.048 nan 8.230 nan 0.000 0.447 150 I N 0.576 121.128 120.570 -0.030 0.000 2.113 150 I HA -0.274 3.889 4.170 -0.011 0.000 0.242 150 I C -0.387 175.695 176.117 -0.059 0.000 1.064 150 I CA 1.630 62.906 61.300 -0.040 0.000 1.320 150 I CB -1.500 36.471 38.000 -0.049 0.000 1.028 150 I HN 0.295 nan 8.210 nan 0.000 0.406 151 P HA -0.082 nan 4.420 nan 0.000 0.223 151 P C 1.270 178.510 177.300 -0.101 0.000 1.151 151 P CA 1.227 64.277 63.100 -0.082 0.000 0.787 151 P CB -0.070 31.576 31.700 -0.089 0.000 0.788 152 R N -0.354 120.035 120.500 -0.185 0.000 2.153 152 R HA 0.212 4.546 4.340 -0.011 0.000 0.218 152 R C 1.064 177.365 176.300 0.003 0.000 1.072 152 R CA 0.245 56.180 56.100 -0.275 0.000 0.990 152 R CB -0.413 29.345 30.300 -0.904 0.000 0.889 152 R HN 0.118 nan 8.270 nan 0.000 0.452 153 A N 1.460 124.323 122.820 0.071 0.000 2.407 153 A HA 0.043 4.356 4.320 -0.011 0.000 0.248 153 A C 0.304 177.980 177.584 0.153 0.000 1.082 153 A CA -0.468 51.683 52.037 0.191 0.000 0.785 153 A CB 0.419 19.512 19.000 0.155 0.000 1.020 153 A HN 0.071 nan 8.150 nan 0.000 0.489 154 D N -0.582 119.929 120.400 0.185 0.000 2.123 154 D HA -0.096 4.538 4.640 -0.011 0.000 0.196 154 D C -0.209 176.219 176.300 0.213 0.000 0.992 154 D CA 2.103 56.203 54.000 0.167 0.000 0.833 154 D CB -0.006 40.885 40.800 0.151 0.000 0.954 154 D HN 0.561 nan 8.370 nan 0.000 0.455 155 Y N 0.204 120.541 120.300 0.063 0.000 2.406 155 Y HA 0.366 4.911 4.550 -0.010 0.000 0.340 155 Y C -1.210 174.715 175.900 0.041 0.000 0.975 155 Y CA -1.004 57.122 58.100 0.044 0.000 1.056 155 Y CB 1.595 40.075 38.460 0.034 0.000 1.210 155 Y HN -0.394 nan 8.280 nan 0.000 0.448 156 V N 5.391 124.973 119.914 -0.554 0.000 2.398 156 V HA 0.364 4.477 4.120 -0.011 0.000 0.286 156 V C 0.130 175.694 176.094 -0.883 0.000 1.026 156 V CA -0.650 61.353 62.300 -0.494 0.000 0.868 156 V CB 1.356 33.022 31.823 -0.262 0.000 0.982 156 V HN 0.889 nan 8.190 nan 0.000 0.443 157 T N 2.346 116.581 114.554 -0.531 0.000 2.860 157 T HA 0.280 4.623 4.350 -0.011 0.000 0.299 157 T C 0.946 175.519 174.700 -0.211 0.000 1.045 157 T CA -0.332 61.556 62.100 -0.354 0.000 1.071 157 T CB 1.084 69.892 68.868 -0.100 0.000 0.985 157 T HN 0.513 nan 8.240 nan 0.000 0.537 158 R N 0.297 120.738 120.500 -0.100 0.000 2.161 158 R HA 0.269 4.603 4.340 -0.011 0.000 0.213 158 R C 0.439 176.742 176.300 0.006 0.000 1.055 158 R CA 0.510 56.601 56.100 -0.015 0.000 0.996 158 R CB -0.102 30.250 30.300 0.087 0.000 0.901 158 R HN 0.583 nan 8.270 nan 0.000 0.456 159 I N 0.651 121.217 120.570 -0.006 0.000 2.428 159 I HA 0.329 4.492 4.170 -0.011 0.000 0.296 159 I C 0.515 176.630 176.117 -0.002 0.000 0.985 159 I CA -1.537 59.773 61.300 0.017 0.000 1.260 159 I CB 0.955 38.972 38.000 0.028 0.000 1.389 159 I HN 0.019 nan 8.210 nan 0.000 0.484 160 A N 4.194 127.021 122.820 0.012 0.000 2.332 160 A HA 0.590 4.903 4.320 -0.011 0.000 0.258 160 A C 0.789 178.384 177.584 0.018 0.000 1.087 160 A CA -0.107 51.936 52.037 0.009 0.000 0.802 160 A CB -0.028 18.979 19.000 0.012 0.000 1.042 160 A HN 0.908 nan 8.150 nan 0.000 0.489 161 G N -0.798 108.013 108.800 0.019 0.000 2.321 161 G HA2 0.475 4.428 3.960 -0.011 0.000 0.237 161 G HA3 0.475 4.428 3.960 -0.011 0.000 0.237 161 G C 1.265 176.186 174.900 0.036 0.000 1.282 161 G CA 0.533 45.650 45.100 0.029 0.000 0.886 161 G HN 2.344 nan 8.290 nan 0.000 0.528 162 G N 1.748 110.579 108.800 0.051 0.000 2.189 162 G HA2 -0.283 3.671 3.960 -0.011 0.000 0.267 162 G HA3 -0.283 3.671 3.960 -0.011 0.000 0.267 162 G C 1.255 176.190 174.900 0.059 0.000 0.975 162 G CA 0.707 45.842 45.100 0.058 0.000 0.644 162 G HN 0.726 nan 8.290 nan 0.000 0.537 163 R N -0.470 120.063 120.500 0.055 0.000 2.476 163 R HA 0.418 4.752 4.340 -0.011 0.000 0.276 163 R C 1.579 177.920 176.300 0.069 0.000 0.941 163 R CA 0.905 57.039 56.100 0.057 0.000 1.088 163 R CB 0.580 30.909 30.300 0.048 0.000 1.216 163 R HN 1.343 nan 8.270 nan 0.000 0.533 164 G N 0.042 108.882 108.800 0.067 0.000 2.155 164 G HA2 -0.186 3.768 3.960 -0.011 0.000 0.130 164 G HA3 -0.186 3.768 3.960 -0.011 0.000 0.130 164 G C 0.839 175.757 174.900 0.030 0.000 1.027 164 G CA 0.131 45.276 45.100 0.074 0.000 0.705 164 G HN 0.282 nan 8.290 nan 0.000 0.496 165 A N -0.147 122.682 122.820 0.015 0.000 1.902 165 A HA 0.265 4.579 4.320 -0.011 0.000 0.217 165 A C 2.528 180.099 177.584 -0.022 0.000 1.181 165 A CA 2.551 54.575 52.037 -0.021 0.000 0.623 165 A CB -0.385 18.615 19.000 -0.001 0.000 0.818 165 A HN 1.047 nan 8.150 nan 0.000 0.443 166 V N 0.138 120.059 119.914 0.012 0.000 2.358 166 V HA -0.232 3.882 4.120 -0.011 0.000 0.246 166 V C 2.648 178.748 176.094 0.011 0.000 1.047 166 V CA 2.280 64.588 62.300 0.014 0.000 1.035 166 V CB -0.848 30.993 31.823 0.029 0.000 0.658 166 V HN 0.655 nan 8.190 nan 0.000 0.452 167 R N 1.006 121.526 120.500 0.033 0.000 2.096 167 R HA -0.233 4.101 4.340 -0.011 0.000 0.240 167 R C 2.230 178.538 176.300 0.014 0.000 1.139 167 R CA 2.352 58.492 56.100 0.067 0.000 0.952 167 R CB -0.772 29.606 30.300 0.130 0.000 0.854 167 R HN 0.660 nan 8.270 nan 0.000 0.436 168 E N -0.670 119.438 120.200 -0.153 0.000 2.070 168 E HA -0.177 4.167 4.350 -0.011 0.000 0.197 168 E C 1.731 178.209 176.600 -0.205 0.000 1.004 168 E CA 1.890 57.989 56.400 -0.503 0.000 0.805 168 E CB 0.007 29.262 29.700 -0.742 0.000 0.744 168 E HN 0.254 nan 8.360 nan 0.000 0.451 169 V N 0.386 120.251 119.914 -0.083 0.000 2.358 169 V HA -0.303 3.810 4.120 -0.011 0.000 0.246 169 V C 2.558 178.634 176.094 -0.030 0.000 1.047 169 V CA 1.577 63.855 62.300 -0.036 0.000 1.035 169 V CB -0.451 31.378 31.823 0.010 0.000 0.658 169 V HN 0.540 nan 8.190 nan 0.000 0.452 170 C N 0.157 119.453 119.300 -0.007 0.000 2.436 170 C HA -0.168 4.285 4.460 -0.011 0.000 0.277 170 C C 2.568 177.573 174.990 0.026 0.000 1.241 170 C CA 0.980 60.002 59.018 0.008 0.000 1.721 170 C CB -1.078 26.672 27.740 0.017 0.000 2.043 170 C HN 0.584 nan 8.230 nan 0.000 0.472 171 D N 0.531 120.971 120.400 0.068 0.000 2.133 171 D HA -0.136 4.498 4.640 -0.011 0.000 0.195 171 D C 1.866 178.211 176.300 0.075 0.000 0.997 171 D CA 1.017 55.091 54.000 0.123 0.000 0.840 171 D CB -0.538 40.436 40.800 0.290 0.000 0.947 171 D HN 0.341 nan 8.370 nan 0.000 0.452 172 L N 0.338 121.571 121.223 0.017 0.000 2.027 172 L HA -0.087 4.246 4.340 -0.011 0.000 0.206 172 L C 2.210 179.053 176.870 -0.046 0.000 1.074 172 L CA 1.334 56.147 54.840 -0.046 0.000 0.745 172 L CB -0.435 41.519 42.059 -0.175 0.000 0.898 172 L HN 0.033 nan 8.230 nan 0.000 0.433 173 L N -1.348 119.852 121.223 -0.039 0.000 2.046 173 L HA -0.242 4.091 4.340 -0.011 0.000 0.208 173 L C 2.505 179.367 176.870 -0.013 0.000 1.077 173 L CA 1.270 56.093 54.840 -0.028 0.000 0.747 173 L CB -0.657 41.389 42.059 -0.021 0.000 0.896 173 L HN 0.300 nan 8.230 nan 0.000 0.432 174 L N -0.700 120.523 121.223 -0.001 0.000 2.046 174 L HA -0.234 4.100 4.340 -0.011 0.000 0.208 174 L C 2.625 179.500 176.870 0.009 0.000 1.077 174 L CA 0.826 55.669 54.840 0.006 0.000 0.747 174 L CB -0.531 41.537 42.059 0.014 0.000 0.896 174 L HN 0.250 nan 8.230 nan 0.000 0.432 175 L N 0.574 121.806 121.223 0.016 0.000 2.012 175 L HA -0.201 4.133 4.340 -0.011 0.000 0.210 175 L C 2.651 179.523 176.870 0.003 0.000 1.073 175 L CA 2.122 56.972 54.840 0.016 0.000 0.748 175 L CB -0.674 41.399 42.059 0.025 0.000 0.891 175 L HN 0.163 nan 8.230 nan 0.000 0.431 176 A N -1.482 121.334 122.820 -0.008 0.000 2.019 176 A HA -0.214 4.100 4.320 -0.011 0.000 0.219 176 A C 2.062 179.642 177.584 -0.007 0.000 1.164 176 A CA 1.734 53.763 52.037 -0.012 0.000 0.644 176 A CB -0.472 18.513 19.000 -0.025 0.000 0.805 176 A HN 0.708 nan 8.150 nan 0.000 0.449 177 Q N -1.602 118.195 119.800 -0.005 0.000 2.220 177 Q HA 0.311 4.645 4.340 -0.011 0.000 0.205 177 Q C 0.831 176.831 176.000 -0.000 0.000 0.865 177 Q CA 0.208 56.009 55.803 -0.003 0.000 0.960 177 Q CB 0.329 29.064 28.738 -0.005 0.000 1.097 177 Q HN 0.808 nan 8.270 nan 0.000 0.493 178 G N 2.034 110.835 108.800 0.002 0.000 2.198 178 G HA2 -0.313 3.641 3.960 -0.011 0.000 0.260 178 G HA3 -0.313 3.641 3.960 -0.011 0.000 0.260 178 G C 0.279 175.183 174.900 0.006 0.000 1.025 178 G CA 0.505 45.608 45.100 0.005 0.000 0.769 178 G HN 0.335 nan 8.290 nan 0.000 0.507 179 K N -0.631 119.773 120.400 0.007 0.000 2.646 179 K HA 0.515 4.829 4.320 -0.011 0.000 0.206 179 K C 0.741 177.351 176.600 0.016 0.000 1.069 179 K CA -0.420 55.872 56.287 0.008 0.000 1.067 179 K CB 0.931 33.431 32.500 0.001 0.000 0.807 179 K HN 0.369 nan 8.250 nan 0.000 0.482 180 L N 0.000 121.236 121.223 0.022 0.000 2.949 180 L HA 0.000 4.334 4.340 -0.011 0.000 0.249 180 L CA 0.000 54.862 54.840 0.036 0.000 0.813 180 L CB 0.000 42.084 42.059 0.041 0.000 0.961 180 L HN 0.000 nan 8.230 nan 0.000 0.502