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_B 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 0.018 0.000 0.836 6 A CB 0.000 19.009 19.000 0.015 0.000 0.831 7 S N -0.686 115.028 115.700 0.023 0.000 2.607 7 S HA 0.888 5.358 4.470 -0.001 0.000 0.273 7 S C -1.263 173.353 174.600 0.026 0.000 1.148 7 S CA -0.684 57.534 58.200 0.029 0.000 0.833 7 S CB 1.641 64.862 63.200 0.035 0.000 1.130 7 S HN 1.618 nan 8.310 nan 0.000 0.470 8 L N 1.107 122.347 121.223 0.030 0.000 2.431 8 L HA 0.802 5.141 4.340 -0.001 0.000 0.266 8 L C -0.188 176.703 176.870 0.035 0.000 0.978 8 L CA -0.741 54.114 54.840 0.026 0.000 0.822 8 L CB 1.990 44.060 42.059 0.018 0.000 1.310 8 L HN 1.115 nan 8.230 nan 0.000 0.409 9 A N 2.023 124.862 122.820 0.031 0.000 2.450 9 A HA 0.566 4.886 4.320 -0.001 0.000 0.255 9 A C 0.115 177.724 177.584 0.042 0.000 1.096 9 A CA 0.429 52.488 52.037 0.037 0.000 0.778 9 A CB 0.101 19.116 19.000 0.026 0.000 1.031 9 A HN 0.693 nan 8.150 nan 0.000 0.494 10 T N -1.562 113.030 114.554 0.064 0.000 2.888 10 T HA 0.345 4.695 4.350 -0.001 0.000 0.288 10 T C 1.041 175.773 174.700 0.053 0.000 1.063 10 T CA -0.042 62.106 62.100 0.080 0.000 1.010 10 T CB 0.696 69.651 68.868 0.145 0.000 1.214 10 T HN 1.389 nan 8.240 nan 0.000 0.533 11 C N -0.383 118.915 119.300 -0.003 0.000 2.491 11 C HA 0.227 4.687 4.460 -0.001 0.000 0.277 11 C C 1.590 176.414 174.990 -0.276 0.000 1.455 11 C CA -0.177 58.743 59.018 -0.162 0.000 1.758 11 C CB -2.356 25.224 27.740 -0.267 0.000 1.745 11 C HN 0.802 nan 8.230 nan 0.000 0.558 12 Y N 1.870 122.206 120.300 0.059 0.000 2.449 12 Y HA 0.476 5.026 4.550 -0.000 0.000 0.254 12 Y C 1.548 177.493 175.900 0.074 0.000 1.140 12 Y CA 0.773 58.917 58.100 0.073 0.000 1.272 12 Y CB 0.013 38.537 38.460 0.107 0.000 1.114 12 Y HN 0.615 nan 8.280 nan 0.000 0.525 13 G N -0.255 108.654 108.800 0.182 0.000 2.334 13 G HA2 0.035 3.995 3.960 -0.001 0.000 0.566 13 G HA3 0.035 3.995 3.960 -0.001 0.000 0.566 13 G C -3.275 171.707 174.900 0.136 0.000 1.413 13 G CA -1.576 43.607 45.100 0.137 0.000 0.993 13 G HN -0.264 nan 8.290 nan 0.000 0.642 14 P HA 0.430 nan 4.420 nan 0.000 0.268 14 P C 0.265 177.636 177.300 0.119 0.000 1.205 14 P CA -0.185 62.968 63.100 0.090 0.000 0.771 14 P CB 1.228 32.968 31.700 0.065 0.000 0.858 15 V N -0.089 119.883 119.914 0.098 0.000 2.864 15 V HA 0.729 4.848 4.120 -0.001 0.000 0.314 15 V C 0.073 176.207 176.094 0.066 0.000 1.073 15 V CA -1.072 61.289 62.300 0.102 0.000 0.956 15 V CB 1.636 33.477 31.823 0.031 0.000 1.023 15 V HN 0.588 nan 8.190 nan 0.000 0.435 16 S N 2.500 118.244 115.700 0.074 0.000 2.585 16 S HA 0.554 5.024 4.470 -0.001 0.000 0.273 16 S C 1.339 175.957 174.600 0.031 0.000 1.339 16 S CA 0.087 58.318 58.200 0.052 0.000 1.028 16 S CB 1.297 64.533 63.200 0.060 0.000 0.906 16 S HN 1.958 nan 8.310 nan 0.000 0.528 17 A N 1.529 124.364 122.820 0.025 0.000 2.019 17 A HA -0.060 4.260 4.320 -0.001 0.000 0.219 17 A C 1.752 179.345 177.584 0.014 0.000 1.164 17 A CA 1.508 53.554 52.037 0.016 0.000 0.644 17 A CB -0.823 18.186 19.000 0.016 0.000 0.805 17 A HN 0.887 nan 8.150 nan 0.000 0.449 18 D N -0.390 120.023 120.400 0.023 0.000 2.117 18 D HA -0.075 4.565 4.640 -0.001 0.000 0.198 18 D C 2.078 178.391 176.300 0.022 0.000 0.982 18 D CA 1.232 55.247 54.000 0.025 0.000 0.828 18 D CB -0.243 40.577 40.800 0.034 0.000 0.967 18 D HN 0.216 nan 8.370 nan 0.000 0.464 19 V N 0.912 120.841 119.914 0.024 0.000 2.307 19 V HA -0.245 3.875 4.120 -0.001 0.000 0.245 19 V C 2.418 178.489 176.094 -0.039 0.000 1.045 19 V CA 1.329 63.629 62.300 0.001 0.000 1.024 19 V CB -0.355 31.468 31.823 -0.000 0.000 0.651 19 V HN 0.128 nan 8.190 nan 0.000 0.449 20 M N 0.476 120.054 119.600 -0.036 0.000 2.149 20 M HA -0.120 4.360 4.480 -0.001 0.000 0.261 20 M C 2.039 178.326 176.300 -0.022 0.000 1.064 20 M CA 2.142 57.418 55.300 -0.039 0.000 1.102 20 M CB -0.683 31.903 32.600 -0.023 0.000 1.369 20 M HN 0.297 nan 8.290 nan 0.000 0.408 21 A N -0.494 122.321 122.820 -0.008 0.000 1.902 21 A HA -0.197 4.123 4.320 -0.001 0.000 0.217 21 A C 2.155 179.738 177.584 -0.001 0.000 1.181 21 A CA 1.923 53.959 52.037 -0.002 0.000 0.623 21 A CB -0.600 18.404 19.000 0.005 0.000 0.818 21 A HN 0.556 nan 8.150 nan 0.000 0.443 22 K N -0.279 120.122 120.400 0.001 0.000 2.057 22 K HA -0.042 4.278 4.320 -0.001 0.000 0.207 22 K C 2.214 178.812 176.600 -0.003 0.000 1.049 22 K CA 1.139 57.429 56.287 0.006 0.000 0.931 22 K CB -0.309 32.202 32.500 0.017 0.000 0.714 22 K HN 0.433 nan 8.250 nan 0.000 0.440 23 A N 1.469 124.277 122.820 -0.020 0.000 2.015 23 A HA -0.182 4.138 4.320 -0.001 0.000 0.219 23 A C 1.764 179.337 177.584 -0.019 0.000 1.163 23 A CA 1.306 53.325 52.037 -0.030 0.000 0.646 23 A CB -0.312 18.650 19.000 -0.064 0.000 0.806 23 A HN 0.295 nan 8.150 nan 0.000 0.448 24 E N 0.093 120.284 120.200 -0.014 0.000 2.153 24 E HA -0.140 4.209 4.350 -0.001 0.000 0.194 24 E C 0.753 177.349 176.600 -0.006 0.000 0.988 24 E CA 0.991 57.385 56.400 -0.009 0.000 0.811 24 E CB -0.099 29.597 29.700 -0.007 0.000 0.746 24 E HN 0.529 nan 8.360 nan 0.000 0.466 25 N N 0.388 119.087 118.700 -0.002 0.000 2.270 25 N HA 0.033 4.773 4.740 -0.001 0.000 0.198 25 N C -0.211 175.301 175.510 0.002 0.000 1.117 25 N CA 0.229 53.279 53.050 0.000 0.000 0.845 25 N CB 0.545 39.034 38.487 0.003 0.000 0.980 25 N HN 0.063 nan 8.380 nan 0.000 0.486 26 I N 1.518 122.089 120.570 0.002 0.000 2.452 26 I HA 0.092 4.262 4.170 -0.001 0.000 0.287 26 I C 1.379 177.497 176.117 0.001 0.000 1.079 26 I CA 0.222 61.526 61.300 0.007 0.000 1.387 26 I CB 0.859 38.864 38.000 0.008 0.000 1.404 26 I HN -0.091 nan 8.210 nan 0.000 0.522 27 R N 4.514 125.015 120.500 0.001 0.000 2.373 27 R HA 0.306 4.645 4.340 -0.001 0.000 0.221 27 R C -0.418 175.878 176.300 -0.007 0.000 0.893 27 R CA -0.158 55.938 56.100 -0.007 0.000 1.049 27 R CB 0.702 30.994 30.300 -0.014 0.000 1.119 27 R HN 0.435 nan 8.270 nan 0.000 0.535 28 L N 0.962 122.187 121.223 0.004 0.000 2.470 28 L HA 0.455 4.795 4.340 -0.001 0.000 0.268 28 L C -1.797 175.094 176.870 0.035 0.000 0.964 28 L CA -0.948 53.898 54.840 0.010 0.000 0.839 28 L CB 1.982 44.040 42.059 -0.002 0.000 1.276 28 L HN -0.155 nan 8.230 nan 0.000 0.403 29 L N 6.254 127.493 121.223 0.027 0.000 2.298 29 L HA 0.651 4.991 4.340 -0.001 0.000 0.284 29 L C -1.038 175.842 176.870 0.017 0.000 1.013 29 L CA -0.049 54.805 54.840 0.024 0.000 0.824 29 L CB 1.095 43.157 42.059 0.005 0.000 1.221 29 L HN 0.559 nan 8.230 nan 0.000 0.418 30 I N 6.126 126.702 120.570 0.010 0.000 2.359 30 I HA 0.390 4.560 4.170 -0.001 0.000 0.294 30 I C -0.677 175.270 176.117 -0.283 0.000 0.987 30 I CA -0.554 60.714 61.300 -0.053 0.000 1.225 30 I CB 1.313 39.367 38.000 0.091 0.000 1.366 30 I HN 0.457 nan 8.210 nan 0.000 0.466 31 L N 4.968 126.059 121.223 -0.221 0.000 2.365 31 L HA 0.480 4.820 4.340 -0.001 0.000 0.273 31 L C -0.600 176.149 176.870 -0.201 0.000 1.000 31 L CA -0.941 53.761 54.840 -0.229 0.000 0.819 31 L CB 1.848 43.858 42.059 -0.082 0.000 1.284 31 L HN 0.452 nan 8.230 nan 0.000 0.418 32 D N 0.648 120.923 120.400 -0.209 0.000 2.357 32 D HA 0.158 4.798 4.640 -0.001 0.000 0.242 32 D C 0.759 177.076 176.300 0.029 0.000 1.153 32 D CA -0.201 53.768 54.000 -0.052 0.000 0.918 32 D CB 2.168 42.963 40.800 -0.008 0.000 1.181 32 D HN 0.131 nan 8.370 nan 0.000 0.435 33 V N 0.715 120.676 119.914 0.079 0.000 2.283 33 V HA -0.073 4.047 4.120 -0.001 0.000 0.239 33 V C 0.381 176.534 176.094 0.099 0.000 1.035 33 V CA 0.974 63.357 62.300 0.138 0.000 1.018 33 V CB -0.167 31.757 31.823 0.168 0.000 0.658 33 V HN 0.491 nan 8.190 nan 0.000 0.459 34 D N 0.572 121.013 120.400 0.068 0.000 2.358 34 D HA 0.382 5.021 4.640 -0.001 0.000 0.258 34 D C 1.135 177.457 176.300 0.036 0.000 1.223 34 D CA 1.261 55.284 54.000 0.038 0.000 0.886 34 D CB 0.847 41.668 40.800 0.035 0.000 1.120 34 D HN 0.507 nan 8.370 nan 0.000 0.482 35 G N 1.327 110.140 108.800 0.022 0.000 2.205 35 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.261 35 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.261 35 G C 0.863 175.783 174.900 0.033 0.000 0.980 35 G CA 0.431 45.546 45.100 0.026 0.000 0.632 35 G HN 0.467 nan 8.290 nan 0.000 0.533 36 V N -0.073 119.866 119.914 0.041 0.000 3.050 36 V HA 0.345 4.465 4.120 -0.001 0.000 0.223 36 V C 2.481 178.614 176.094 0.065 0.000 1.162 36 V CA 1.149 63.474 62.300 0.041 0.000 1.247 36 V CB -0.508 31.328 31.823 0.020 0.000 1.125 36 V HN 0.192 nan 8.190 nan 0.000 0.508 37 L N 1.059 122.345 121.223 0.105 0.000 2.141 37 L HA 0.012 4.352 4.340 -0.001 0.000 0.209 37 L C 1.455 178.445 176.870 0.199 0.000 1.094 37 L CA 1.233 56.194 54.840 0.202 0.000 0.763 37 L CB -0.086 42.158 42.059 0.309 0.000 0.908 37 L HN 0.530 nan 8.230 nan 0.000 0.437 38 S N -1.546 114.188 115.700 0.057 0.000 2.718 38 S HA 0.125 4.595 4.470 -0.001 0.000 0.300 38 S C 0.533 175.110 174.600 -0.040 0.000 1.117 38 S CA -0.353 57.779 58.200 -0.113 0.000 1.002 38 S CB 1.474 64.526 63.200 -0.247 0.000 1.092 38 S HN 0.269 nan 8.310 nan 0.000 0.542 39 D N -0.555 119.818 120.400 -0.045 0.000 2.378 39 D HA 0.165 4.805 4.640 -0.001 0.000 0.227 39 D C 1.403 177.701 176.300 -0.004 0.000 1.012 39 D CA 0.831 54.831 54.000 0.000 0.000 0.905 39 D CB -0.791 40.028 40.800 0.032 0.000 0.895 39 D HN 1.266 nan 8.370 nan 0.000 0.532 40 G N -0.477 108.313 108.800 -0.018 0.000 2.175 40 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.244 40 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.244 40 G C 0.047 174.923 174.900 -0.040 0.000 0.982 40 G CA 0.252 45.342 45.100 -0.017 0.000 0.641 40 G HN 0.405 nan 8.290 nan 0.000 0.527 41 L N 0.254 121.444 121.223 -0.055 0.000 2.352 41 L HA 0.808 5.147 4.340 -0.001 0.000 0.269 41 L C 0.305 177.108 176.870 -0.111 0.000 1.034 41 L CA -1.123 53.630 54.840 -0.145 0.000 0.806 41 L CB 1.908 43.784 42.059 -0.305 0.000 1.244 41 L HN 0.182 nan 8.230 nan 0.000 0.447 42 I N 1.013 121.477 120.570 -0.177 0.000 2.439 42 I HA 0.308 4.478 4.170 -0.001 0.000 0.285 42 I C -1.281 174.757 176.117 -0.132 0.000 1.021 42 I CA -0.387 60.875 61.300 -0.064 0.000 1.091 42 I CB 1.040 39.024 38.000 -0.027 0.000 1.242 42 I HN 0.359 nan 8.210 nan 0.000 0.439 43 Y N 7.707 127.987 120.300 -0.032 0.000 2.383 43 Y HA 0.476 5.025 4.550 -0.001 0.000 0.344 43 Y C 0.123 176.015 175.900 -0.013 0.000 0.986 43 Y CA -0.337 57.749 58.100 -0.022 0.000 1.175 43 Y CB 0.955 39.400 38.460 -0.025 0.000 1.152 43 Y HN 0.373 nan 8.280 nan 0.000 0.511 44 M N 2.526 122.179 119.600 0.088 0.000 2.528 44 M HA 0.653 5.132 4.480 -0.001 0.000 0.321 44 M C 0.295 176.627 176.300 0.053 0.000 1.153 44 M CA -0.667 54.667 55.300 0.057 0.000 0.951 44 M CB 2.301 34.914 32.600 0.022 0.000 1.705 44 M HN 0.804 nan 8.290 nan 0.000 0.451 45 G N 0.490 109.316 108.800 0.044 0.000 2.498 45 G HA2 0.310 4.269 3.960 -0.001 0.000 0.312 45 G HA3 0.310 4.269 3.960 -0.001 0.000 0.312 45 G C 0.094 175.009 174.900 0.025 0.000 1.230 45 G CA -0.560 44.562 45.100 0.036 0.000 0.968 45 G HN 0.719 nan 8.290 nan 0.000 0.481 46 N N -0.006 118.707 118.700 0.021 0.000 2.205 46 N HA -0.127 4.613 4.740 -0.001 0.000 0.186 46 N C 1.413 176.932 175.510 0.014 0.000 1.015 46 N CA 1.410 54.469 53.050 0.015 0.000 0.862 46 N CB -0.042 38.453 38.487 0.013 0.000 0.986 46 N HN 0.789 nan 8.380 nan 0.000 0.429 47 N N -1.366 117.344 118.700 0.016 0.000 2.538 47 N HA 0.291 5.031 4.740 -0.001 0.000 0.291 47 N C 0.535 176.055 175.510 0.016 0.000 1.323 47 N CA 0.183 53.242 53.050 0.014 0.000 0.934 47 N CB 0.540 39.034 38.487 0.012 0.000 1.255 47 N HN 0.027 nan 8.380 nan 0.000 0.509 48 G N 0.063 108.875 108.800 0.019 0.000 2.157 48 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.248 48 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.248 48 G C -0.490 174.425 174.900 0.025 0.000 0.979 48 G CA -0.183 44.929 45.100 0.020 0.000 0.650 48 G HN 0.505 nan 8.290 nan 0.000 0.529 49 E N 0.624 120.841 120.200 0.028 0.000 2.384 49 E HA 0.512 4.862 4.350 -0.001 0.000 0.266 49 E C 0.295 176.923 176.600 0.045 0.000 1.012 49 E CA 0.238 56.659 56.400 0.034 0.000 0.901 49 E CB 0.971 30.692 29.700 0.035 0.000 0.967 49 E HN 0.457 nan 8.360 nan 0.000 0.435 50 E N 2.946 123.175 120.200 0.049 0.000 2.246 50 E HA 0.401 4.751 4.350 -0.001 0.000 0.266 50 E C -1.611 175.030 176.600 0.068 0.000 0.880 50 E CA -0.646 55.792 56.400 0.063 0.000 0.762 50 E CB 0.765 30.497 29.700 0.053 0.000 1.180 50 E HN 0.282 nan 8.360 nan 0.000 0.416 51 L N 3.281 124.562 121.223 0.097 0.000 2.388 51 L HA 0.569 4.909 4.340 -0.001 0.000 0.264 51 L C -0.589 176.335 176.870 0.090 0.000 0.998 51 L CA -0.615 54.258 54.840 0.056 0.000 0.817 51 L CB 2.137 44.175 42.059 -0.034 0.000 1.338 51 L HN 0.411 nan 8.230 nan 0.000 0.414 52 K N 1.068 121.449 120.400 -0.031 0.000 2.375 52 K HA 0.870 5.190 4.320 -0.001 0.000 0.249 52 K C -1.154 175.220 176.600 -0.377 0.000 0.942 52 K CA -0.864 55.328 56.287 -0.160 0.000 0.806 52 K CB 2.408 34.736 32.500 -0.286 0.000 1.227 52 K HN 0.633 nan 8.250 nan 0.000 0.430 53 A N 3.004 125.602 122.820 -0.370 0.000 2.276 53 A HA 0.645 4.964 4.320 -0.001 0.000 0.316 53 A C -1.015 176.293 177.584 -0.461 0.000 1.229 53 A CA -0.438 51.407 52.037 -0.320 0.000 0.851 53 A CB -0.085 18.823 19.000 -0.154 0.000 1.165 53 A HN 0.566 nan 8.150 nan 0.000 0.513 54 F N 0.815 120.771 119.950 0.011 0.000 2.509 54 F HA 0.484 5.011 4.527 -0.001 0.000 0.334 54 F C 0.614 176.425 175.800 0.019 0.000 1.060 54 F CA -0.617 57.395 58.000 0.020 0.000 0.997 54 F CB 1.814 40.825 39.000 0.017 0.000 1.271 54 F HN 0.649 nan 8.300 nan 0.000 0.488 55 N N -0.514 118.326 118.700 0.233 0.000 2.321 55 N HA 0.325 5.064 4.740 -0.001 0.000 0.299 55 N C 0.226 175.810 175.510 0.124 0.000 1.048 55 N CA -0.425 52.708 53.050 0.137 0.000 0.836 55 N CB 2.044 40.594 38.487 0.106 0.000 1.269 55 N HN 0.490 nan 8.380 nan 0.000 0.486 56 V N 3.726 123.697 119.914 0.095 0.000 2.594 56 V HA -0.126 3.993 4.120 -0.001 0.000 0.253 56 V C 2.294 178.444 176.094 0.093 0.000 1.069 56 V CA 1.753 64.102 62.300 0.082 0.000 1.082 56 V CB -0.490 31.367 31.823 0.057 0.000 0.680 56 V HN 0.693 nan 8.190 nan 0.000 0.469 57 R N -0.263 120.293 120.500 0.093 0.000 2.120 57 R HA -0.153 4.187 4.340 -0.001 0.000 0.234 57 R C 1.905 178.287 176.300 0.138 0.000 1.123 57 R CA 1.970 58.137 56.100 0.112 0.000 0.975 57 R CB -0.226 30.138 30.300 0.107 0.000 0.866 57 R HN 0.534 nan 8.270 nan 0.000 0.446 58 D N -0.814 119.655 120.400 0.115 0.000 2.117 58 D HA -0.075 4.564 4.640 -0.001 0.000 0.198 58 D C 1.717 178.070 176.300 0.088 0.000 0.982 58 D CA 1.485 55.544 54.000 0.098 0.000 0.828 58 D CB -0.520 40.337 40.800 0.094 0.000 0.967 58 D HN 0.452 nan 8.370 nan 0.000 0.464 59 G N -0.254 108.600 108.800 0.091 0.000 2.446 59 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.217 59 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.217 59 G C 1.628 176.583 174.900 0.092 0.000 1.168 59 G CA 0.697 45.837 45.100 0.067 0.000 0.771 59 G HN 0.332 nan 8.290 nan 0.000 0.551 60 Y N 1.816 122.127 120.300 0.018 0.000 2.224 60 Y HA -0.026 4.524 4.550 0.000 0.000 0.289 60 Y C 2.764 178.677 175.900 0.022 0.000 1.146 60 Y CA 1.522 59.634 58.100 0.019 0.000 1.182 60 Y CB -0.263 38.213 38.460 0.026 0.000 0.983 60 Y HN 0.152 nan 8.280 nan 0.000 0.524 61 G N 0.421 109.261 108.800 0.067 0.000 2.421 61 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.216 61 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.216 61 G C 1.655 176.517 174.900 -0.064 0.000 1.171 61 G CA 1.302 46.399 45.100 -0.005 0.000 0.775 61 G HN 0.479 nan 8.290 nan 0.000 0.543 62 I N 0.378 120.927 120.570 -0.034 0.000 2.163 62 I HA -0.209 3.961 4.170 -0.001 0.000 0.243 62 I C 3.048 179.122 176.117 -0.072 0.000 1.085 62 I CA 1.205 62.480 61.300 -0.041 0.000 1.347 62 I CB -0.194 37.791 38.000 -0.026 0.000 1.044 62 I HN 0.101 nan 8.210 nan 0.000 0.408 63 R N -0.291 120.148 120.500 -0.103 0.000 2.115 63 R HA -0.115 4.224 4.340 -0.001 0.000 0.230 63 R C 2.406 178.607 176.300 -0.164 0.000 1.111 63 R CA 1.431 57.459 56.100 -0.120 0.000 0.976 63 R CB -0.648 29.580 30.300 -0.119 0.000 0.870 63 R HN 0.425 nan 8.270 nan 0.000 0.445 64 C N 0.468 119.616 119.300 -0.253 0.000 2.432 64 C HA -0.081 4.379 4.460 -0.001 0.000 0.277 64 C C 3.006 177.925 174.990 -0.118 0.000 1.249 64 C CA 0.890 59.771 59.018 -0.228 0.000 1.725 64 C CB -0.969 26.598 27.740 -0.288 0.000 2.028 64 C HN 0.601 nan 8.230 nan 0.000 0.477 65 A N 0.344 123.110 122.820 -0.091 0.000 1.892 65 A HA -0.175 4.145 4.320 -0.001 0.000 0.218 65 A C 2.099 179.658 177.584 -0.041 0.000 1.188 65 A CA 1.736 53.742 52.037 -0.051 0.000 0.631 65 A CB -0.723 18.255 19.000 -0.036 0.000 0.822 65 A HN 0.625 nan 8.150 nan 0.000 0.447 66 L N -0.208 120.989 121.223 -0.044 0.000 2.141 66 L HA -0.132 4.208 4.340 -0.001 0.000 0.209 66 L C 2.619 179.471 176.870 -0.030 0.000 1.094 66 L CA 1.683 56.506 54.840 -0.029 0.000 0.763 66 L CB -0.542 41.501 42.059 -0.027 0.000 0.908 66 L HN 0.646 nan 8.230 nan 0.000 0.437 67 T N -5.782 108.745 114.554 -0.045 0.000 3.129 67 T HA 0.058 4.407 4.350 -0.001 0.000 0.251 67 T C 1.156 175.836 174.700 -0.033 0.000 1.117 67 T CA 0.195 62.272 62.100 -0.039 0.000 1.034 67 T CB 0.152 68.989 68.868 -0.051 0.000 0.968 67 T HN 0.056 nan 8.240 nan 0.000 0.526 68 S N 1.852 117.532 115.700 -0.034 0.000 2.581 68 S HA 0.316 4.785 4.470 -0.001 0.000 0.245 68 S C 0.043 174.632 174.600 -0.019 0.000 1.115 68 S CA -0.354 57.830 58.200 -0.026 0.000 1.093 68 S CB -0.253 62.929 63.200 -0.030 0.000 0.853 68 S HN 0.551 nan 8.310 nan 0.000 0.479 69 D N 1.060 121.451 120.400 -0.015 0.000 3.068 69 D HA -0.173 4.466 4.640 -0.001 0.000 0.218 69 D C -0.629 175.665 176.300 -0.010 0.000 1.145 69 D CA 0.680 54.674 54.000 -0.011 0.000 0.896 69 D CB -1.509 39.285 40.800 -0.010 0.000 1.105 69 D HN 0.533 nan 8.370 nan 0.000 0.423 70 I N 0.896 121.459 120.570 -0.011 0.000 2.411 70 I HA 0.225 4.395 4.170 -0.001 0.000 0.284 70 I C 0.631 176.746 176.117 -0.004 0.000 1.012 70 I CA -0.940 60.354 61.300 -0.009 0.000 1.119 70 I CB 1.474 39.467 38.000 -0.011 0.000 1.261 70 I HN -0.109 nan 8.210 nan 0.000 0.448 71 E N 4.796 124.995 120.200 -0.001 0.000 2.398 71 E HA 0.290 4.640 4.350 -0.001 0.000 0.263 71 E C -0.791 175.820 176.600 0.017 0.000 1.046 71 E CA -0.047 56.360 56.400 0.012 0.000 0.908 71 E CB 1.995 31.690 29.700 -0.008 0.000 0.963 71 E HN 0.226 nan 8.360 nan 0.000 0.431 72 V N 1.743 121.680 119.914 0.039 0.000 2.540 72 V HA 0.662 4.782 4.120 -0.001 0.000 0.302 72 V C -0.127 176.012 176.094 0.074 0.000 1.035 72 V CA -0.683 61.639 62.300 0.036 0.000 0.873 72 V CB 1.596 33.428 31.823 0.015 0.000 0.992 72 V HN 0.746 nan 8.190 nan 0.000 0.428 73 A N 5.226 128.092 122.820 0.076 0.000 2.469 73 A HA 0.968 5.287 4.320 -0.001 0.000 0.299 73 A C -1.175 176.472 177.584 0.104 0.000 1.098 73 A CA -0.634 51.484 52.037 0.134 0.000 0.737 73 A CB 1.570 20.679 19.000 0.183 0.000 1.312 73 A HN 0.731 nan 8.150 nan 0.000 0.414 74 I N 1.420 122.077 120.570 0.145 0.000 2.466 74 I HA 0.397 4.567 4.170 -0.001 0.000 0.289 74 I C -1.070 175.168 176.117 0.203 0.000 1.026 74 I CA -0.200 61.170 61.300 0.116 0.000 1.078 74 I CB 1.741 39.786 38.000 0.075 0.000 1.249 74 I HN 0.482 nan 8.210 nan 0.000 0.429 75 I N 5.165 125.838 120.570 0.172 0.000 2.378 75 I HA 0.491 4.660 4.170 -0.001 0.000 0.291 75 I C -0.075 176.135 176.117 0.155 0.000 0.992 75 I CA -0.272 61.151 61.300 0.205 0.000 1.154 75 I CB 2.079 40.191 38.000 0.187 0.000 1.315 75 I HN 0.458 nan 8.210 nan 0.000 0.448 76 T N 2.751 117.396 114.554 0.153 0.000 2.883 76 T HA 0.448 4.797 4.350 -0.001 0.000 0.301 76 T C 0.882 175.645 174.700 0.105 0.000 1.158 76 T CA -0.084 62.088 62.100 0.120 0.000 1.007 76 T CB 1.776 70.710 68.868 0.110 0.000 1.186 76 T HN 0.746 nan 8.240 nan 0.000 0.499 77 G N 1.163 110.015 108.800 0.086 0.000 2.394 77 G HA2 0.398 4.358 3.960 -0.001 0.000 0.215 77 G HA3 0.398 4.358 3.960 -0.001 0.000 0.215 77 G C 0.608 175.547 174.900 0.064 0.000 1.165 77 G CA 1.120 46.262 45.100 0.070 0.000 0.784 77 G HN 1.017 nan 8.290 nan 0.000 0.535 78 R N -0.350 120.189 120.500 0.064 0.000 2.837 78 R HA 0.752 5.092 4.340 -0.001 0.000 0.271 78 R C -0.484 175.852 176.300 0.060 0.000 0.993 78 R CA -0.751 55.383 56.100 0.056 0.000 0.931 78 R CB 0.479 30.807 30.300 0.047 0.000 1.206 78 R HN 0.246 nan 8.270 nan 0.000 0.474 79 K N 0.828 121.259 120.400 0.051 0.000 2.297 79 K HA 0.634 4.953 4.320 -0.001 0.000 0.286 79 K C -0.821 175.806 176.600 0.046 0.000 1.053 79 K CA 0.384 56.699 56.287 0.047 0.000 0.940 79 K CB 1.261 33.783 32.500 0.037 0.000 1.019 79 K HN 0.880 nan 8.250 nan 0.000 0.475 80 A N 4.060 126.910 122.820 0.051 0.000 2.437 80 A HA 0.207 4.527 4.320 -0.001 0.000 0.293 80 A C 0.416 178.031 177.584 0.051 0.000 1.038 80 A CA -0.791 51.279 52.037 0.056 0.000 0.708 80 A CB 1.388 20.433 19.000 0.075 0.000 1.251 80 A HN 0.920 nan 8.150 nan 0.000 0.409 81 K N 1.646 122.072 120.400 0.042 0.000 2.113 81 K HA -0.205 4.115 4.320 -0.001 0.000 0.208 81 K C 1.695 178.322 176.600 0.044 0.000 1.047 81 K CA 2.290 58.597 56.287 0.033 0.000 0.928 81 K CB -0.497 32.020 32.500 0.027 0.000 0.716 81 K HN 0.840 nan 8.250 nan 0.000 0.446 82 L N -1.134 120.133 121.223 0.073 0.000 2.083 82 L HA -0.099 4.240 4.340 -0.001 0.000 0.209 82 L C 1.973 178.912 176.870 0.116 0.000 1.083 82 L CA 1.271 56.178 54.840 0.111 0.000 0.752 82 L CB -0.817 41.337 42.059 0.158 0.000 0.899 82 L HN -0.151 nan 8.230 nan 0.000 0.433 83 V N 0.291 120.274 119.914 0.116 0.000 2.379 83 V HA -0.158 3.961 4.120 -0.001 0.000 0.245 83 V C 2.645 178.733 176.094 -0.010 0.000 1.044 83 V CA 1.818 64.165 62.300 0.078 0.000 1.036 83 V CB -0.665 31.229 31.823 0.117 0.000 0.664 83 V HN 0.511 nan 8.190 nan 0.000 0.453 84 E N 0.278 120.479 120.200 0.002 0.000 2.058 84 E HA -0.268 4.082 4.350 -0.001 0.000 0.194 84 E C 1.935 178.509 176.600 -0.043 0.000 0.997 84 E CA 1.694 58.080 56.400 -0.023 0.000 0.801 84 E CB -0.254 29.438 29.700 -0.014 0.000 0.746 84 E HN 0.579 nan 8.360 nan 0.000 0.450 85 D N 0.118 120.500 120.400 -0.031 0.000 2.117 85 D HA -0.153 4.487 4.640 -0.001 0.000 0.197 85 D C 1.934 178.182 176.300 -0.087 0.000 0.987 85 D CA 0.893 54.868 54.000 -0.041 0.000 0.829 85 D CB -0.133 40.660 40.800 -0.012 0.000 0.961 85 D HN -0.079 nan 8.370 nan 0.000 0.460 86 R N 0.413 120.824 120.500 -0.147 0.000 2.096 86 R HA -0.034 4.306 4.340 -0.001 0.000 0.235 86 R C 2.024 178.188 176.300 -0.227 0.000 1.127 86 R CA 1.047 56.968 56.100 -0.299 0.000 0.968 86 R CB -1.008 28.889 30.300 -0.671 0.000 0.861 86 R HN 0.226 nan 8.270 nan 0.000 0.440 87 C N -0.529 118.677 119.300 -0.157 0.000 2.440 87 C HA 0.139 4.599 4.460 -0.001 0.000 0.278 87 C C 2.714 177.652 174.990 -0.088 0.000 1.295 87 C CA 0.573 59.524 59.018 -0.111 0.000 1.738 87 C CB -1.142 26.550 27.740 -0.080 0.000 1.987 87 C HN 0.626 nan 8.230 nan 0.000 0.492 88 A N 0.595 123.368 122.820 -0.079 0.000 1.908 88 A HA -0.193 4.127 4.320 -0.001 0.000 0.218 88 A C 2.191 179.739 177.584 -0.059 0.000 1.181 88 A CA 2.588 54.587 52.037 -0.063 0.000 0.627 88 A CB -1.153 17.816 19.000 -0.053 0.000 0.818 88 A HN 0.560 nan 8.150 nan 0.000 0.445 89 T N 0.371 114.884 114.554 -0.069 0.000 2.746 89 T HA -0.061 4.288 4.350 -0.001 0.000 0.267 89 T C 1.673 176.340 174.700 -0.056 0.000 1.039 89 T CA 1.526 63.590 62.100 -0.059 0.000 1.142 89 T CB -0.305 68.523 68.868 -0.067 0.000 0.866 89 T HN 0.375 nan 8.240 nan 0.000 0.444 90 L N -0.061 121.118 121.223 -0.074 0.000 2.446 90 L HA 0.273 4.613 4.340 -0.001 0.000 0.219 90 L C 1.920 178.761 176.870 -0.050 0.000 1.116 90 L CA 0.497 55.300 54.840 -0.062 0.000 0.844 90 L CB -0.319 41.692 42.059 -0.080 0.000 0.970 90 L HN 0.505 nan 8.230 nan 0.000 0.457 91 G N 1.025 109.794 108.800 -0.051 0.000 2.132 91 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.228 91 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.228 91 G C 0.101 174.978 174.900 -0.039 0.000 1.000 91 G CA -0.418 44.656 45.100 -0.043 0.000 0.693 91 G HN 0.244 nan 8.290 nan 0.000 0.515 92 I N 2.140 122.684 120.570 -0.043 0.000 2.363 92 I HA 0.240 4.410 4.170 -0.001 0.000 0.292 92 I C 1.868 177.954 176.117 -0.053 0.000 1.075 92 I CA 0.558 61.842 61.300 -0.026 0.000 1.333 92 I CB 1.110 39.097 38.000 -0.022 0.000 1.415 92 I HN 0.284 nan 8.210 nan 0.000 0.502 93 T N 0.506 115.017 114.554 -0.071 0.000 3.037 93 T HA 0.050 4.400 4.350 -0.001 0.000 0.251 93 T C 0.629 175.134 174.700 -0.324 0.000 1.079 93 T CA 0.351 62.331 62.100 -0.201 0.000 1.067 93 T CB -0.240 68.472 68.868 -0.260 0.000 0.948 93 T HN 0.478 nan 8.240 nan 0.000 0.496 94 H N 1.097 120.141 119.070 -0.044 0.000 2.818 94 H HA 0.601 5.157 4.556 -0.001 0.000 0.269 94 H C -1.014 174.289 175.328 -0.040 0.000 1.277 94 H CA -0.739 55.279 56.048 -0.051 0.000 1.290 94 H CB 0.471 30.261 29.762 0.047 0.000 1.479 94 H HN 0.122 nan 8.280 nan 0.000 0.507 95 L N 3.898 125.057 121.223 -0.106 0.000 2.343 95 L HA 0.370 4.710 4.340 -0.001 0.000 0.278 95 L C -1.718 175.041 176.870 -0.186 0.000 0.996 95 L CA -0.763 54.044 54.840 -0.056 0.000 0.831 95 L CB 0.306 42.331 42.059 -0.056 0.000 1.232 95 L HN 0.371 nan 8.230 nan 0.000 0.413 96 Y N 3.836 124.175 120.300 0.066 0.000 2.331 96 Y HA 0.616 5.165 4.550 -0.001 0.000 0.338 96 Y C 0.116 176.050 175.900 0.057 0.000 0.976 96 Y CA -0.287 57.852 58.100 0.064 0.000 1.137 96 Y CB 1.473 39.982 38.460 0.080 0.000 1.172 96 Y HN 0.533 nan 8.280 nan 0.000 0.478 97 Q N 0.859 120.750 119.800 0.152 0.000 2.377 97 Q HA 0.521 4.861 4.340 -0.001 0.000 0.271 97 Q C 0.311 176.373 176.000 0.103 0.000 1.077 97 Q CA -0.552 55.316 55.803 0.109 0.000 0.820 97 Q CB 2.228 31.004 28.738 0.062 0.000 1.347 97 Q HN 0.981 nan 8.270 nan 0.000 0.444 98 G N 1.794 110.646 108.800 0.087 0.000 2.221 98 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.265 98 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.265 98 G C -0.343 174.604 174.900 0.078 0.000 1.041 98 G CA -0.127 45.015 45.100 0.071 0.000 0.807 98 G HN 0.394 nan 8.290 nan 0.000 0.502 99 Q N 0.576 120.432 119.800 0.092 0.000 2.406 99 Q HA 0.418 4.758 4.340 -0.001 0.000 0.242 99 Q C 1.586 177.622 176.000 0.060 0.000 1.036 99 Q CA 0.408 56.263 55.803 0.086 0.000 0.904 99 Q CB 1.214 30.016 28.738 0.106 0.000 1.244 99 Q HN 0.616 nan 8.270 nan 0.000 0.478 100 S N 1.874 117.601 115.700 0.046 0.000 2.355 100 S HA -0.071 4.399 4.470 -0.001 0.000 0.222 100 S C 0.850 175.463 174.600 0.022 0.000 1.031 100 S CA 0.553 58.772 58.200 0.032 0.000 0.993 100 S CB 0.091 63.307 63.200 0.026 0.000 0.859 100 S HN 0.451 nan 8.310 nan 0.000 0.453 101 N N 1.576 120.288 118.700 0.019 0.000 2.485 101 N HA 0.321 5.061 4.740 -0.001 0.000 0.243 101 N C 0.237 175.747 175.510 -0.000 0.000 0.987 101 N CA -0.282 52.770 53.050 0.004 0.000 0.940 101 N CB 0.978 39.466 38.487 0.001 0.000 1.122 101 N HN 0.283 nan 8.380 nan 0.000 0.509 102 K N 2.393 122.786 120.400 -0.011 0.000 2.283 102 K HA 0.008 4.328 4.320 -0.001 0.000 0.202 102 K C 1.287 177.873 176.600 -0.024 0.000 1.048 102 K CA 0.805 57.083 56.287 -0.014 0.000 0.948 102 K CB 0.217 32.700 32.500 -0.027 0.000 0.742 102 K HN 0.509 nan 8.250 nan 0.000 0.458 103 L N 0.774 121.976 121.223 -0.035 0.000 2.141 103 L HA -0.170 4.170 4.340 -0.001 0.000 0.209 103 L C 2.147 179.047 176.870 0.050 0.000 1.094 103 L CA 0.612 55.458 54.840 0.009 0.000 0.763 103 L CB -0.373 41.670 42.059 -0.027 0.000 0.908 103 L HN 0.119 nan 8.230 nan 0.000 0.437 104 I N 0.369 120.940 120.570 0.003 0.000 2.133 104 I HA -0.240 3.930 4.170 -0.001 0.000 0.238 104 I C 2.907 178.977 176.117 -0.078 0.000 1.074 104 I CA 1.596 62.886 61.300 -0.017 0.000 1.342 104 I CB -1.647 36.350 38.000 -0.005 0.000 1.053 104 I HN 0.179 nan 8.210 nan 0.000 0.404 105 A N 1.011 123.745 122.820 -0.144 0.000 1.892 105 A HA -0.298 4.022 4.320 -0.001 0.000 0.218 105 A C 2.397 179.728 177.584 -0.421 0.000 1.188 105 A CA 1.946 53.700 52.037 -0.473 0.000 0.631 105 A CB -1.355 17.357 19.000 -0.479 0.000 0.822 105 A HN 0.433 nan 8.150 nan 0.000 0.447 106 F N 0.670 120.447 119.950 -0.289 0.000 2.095 106 F HA -0.214 4.312 4.527 -0.001 0.000 0.298 106 F C 2.725 178.431 175.800 -0.156 0.000 1.104 106 F CA 1.994 59.879 58.000 -0.192 0.000 1.232 106 F CB -0.195 38.721 39.000 -0.141 0.000 0.987 106 F HN 0.220 nan 8.300 nan 0.000 0.475 107 S N -0.262 115.335 115.700 -0.172 0.000 2.356 107 S HA -0.274 4.196 4.470 -0.001 0.000 0.223 107 S C 1.614 176.095 174.600 -0.199 0.000 1.032 107 S CA 1.722 59.792 58.200 -0.217 0.000 1.005 107 S CB -0.554 62.596 63.200 -0.082 0.000 0.867 107 S HN 0.606 nan 8.310 nan 0.000 0.449 108 D N 0.780 121.092 120.400 -0.147 0.000 2.144 108 D HA -0.061 4.579 4.640 -0.001 0.000 0.199 108 D C 1.935 178.204 176.300 -0.052 0.000 0.984 108 D CA 0.802 54.767 54.000 -0.060 0.000 0.834 108 D CB -0.203 40.618 40.800 0.034 0.000 0.955 108 D HN 0.271 nan 8.370 nan 0.000 0.465 109 L N -0.042 121.086 121.223 -0.158 0.000 2.017 109 L HA -0.131 4.209 4.340 -0.001 0.000 0.208 109 L C 2.320 179.075 176.870 -0.192 0.000 1.073 109 L CA 0.894 55.668 54.840 -0.111 0.000 0.745 109 L CB -0.198 41.767 42.059 -0.155 0.000 0.894 109 L HN 0.246 nan 8.230 nan 0.000 0.432 110 L N -0.985 120.047 121.223 -0.320 0.000 2.141 110 L HA -0.159 4.180 4.340 -0.001 0.000 0.209 110 L C 2.547 179.307 176.870 -0.184 0.000 1.094 110 L CA 0.773 55.429 54.840 -0.306 0.000 0.763 110 L CB -0.497 41.285 42.059 -0.461 0.000 0.908 110 L HN 0.279 nan 8.230 nan 0.000 0.437 111 E N 0.258 120.370 120.200 -0.147 0.000 2.112 111 E HA -0.169 4.181 4.350 -0.001 0.000 0.190 111 E C 2.024 178.593 176.600 -0.051 0.000 0.979 111 E CA 0.783 57.132 56.400 -0.086 0.000 0.814 111 E CB 0.009 29.670 29.700 -0.066 0.000 0.762 111 E HN 0.331 nan 8.360 nan 0.000 0.460 112 K N 0.505 120.884 120.400 -0.034 0.000 2.097 112 K HA -0.024 4.295 4.320 -0.001 0.000 0.206 112 K C 1.790 178.374 176.600 -0.027 0.000 1.049 112 K CA 0.827 57.116 56.287 0.003 0.000 0.933 112 K CB 0.061 32.600 32.500 0.066 0.000 0.717 112 K HN 0.056 nan 8.250 nan 0.000 0.442 113 L N -0.099 121.074 121.223 -0.083 0.000 2.607 113 L HA 0.262 4.601 4.340 -0.001 0.000 0.228 113 L C 0.438 177.265 176.870 -0.072 0.000 1.123 113 L CA 0.123 54.907 54.840 -0.093 0.000 0.890 113 L CB 0.252 42.217 42.059 -0.157 0.000 1.103 113 L HN 0.193 nan 8.230 nan 0.000 0.468 114 A N 1.062 123.840 122.820 -0.069 0.000 2.745 114 A HA -0.223 4.097 4.320 -0.001 0.000 0.296 114 A C 0.108 177.653 177.584 -0.065 0.000 1.500 114 A CA 0.782 52.783 52.037 -0.060 0.000 0.766 114 A CB -2.360 16.616 19.000 -0.039 0.000 1.030 114 A HN 0.399 nan 8.150 nan 0.000 0.489 115 I N -0.433 120.084 120.570 -0.088 0.000 2.493 115 I HA 0.596 4.765 4.170 -0.001 0.000 0.298 115 I C 0.782 176.844 176.117 -0.092 0.000 0.998 115 I CA -0.233 61.019 61.300 -0.081 0.000 1.137 115 I CB 1.972 39.921 38.000 -0.086 0.000 1.310 115 I HN 0.542 nan 8.210 nan 0.000 0.445 116 A N 6.869 129.653 122.820 -0.060 0.000 2.340 116 A HA 0.479 4.799 4.320 -0.001 0.000 0.268 116 A C -1.891 175.675 177.584 -0.029 0.000 1.100 116 A CA -1.330 50.678 52.037 -0.049 0.000 0.803 116 A CB 0.099 19.083 19.000 -0.027 0.000 1.043 116 A HN 0.540 nan 8.150 nan 0.000 0.488 117 P HA -0.211 nan 4.420 nan 0.000 0.217 117 P C 1.155 178.504 177.300 0.083 0.000 1.148 117 P CA 1.626 64.779 63.100 0.089 0.000 0.828 117 P CB 0.138 31.916 31.700 0.130 0.000 0.783 118 E N -0.932 119.292 120.200 0.040 0.000 2.338 118 E HA -0.123 4.227 4.350 -0.001 0.000 0.197 118 E C 0.612 177.230 176.600 0.029 0.000 1.007 118 E CA 0.908 57.326 56.400 0.031 0.000 0.849 118 E CB -0.974 28.736 29.700 0.017 0.000 0.774 118 E HN 0.289 nan 8.360 nan 0.000 0.506 119 N N 0.974 119.689 118.700 0.024 0.000 2.313 119 N HA 0.103 4.843 4.740 -0.001 0.000 0.207 119 N C -0.578 174.952 175.510 0.033 0.000 1.141 119 N CA 0.082 53.143 53.050 0.018 0.000 0.830 119 N CB 1.108 39.594 38.487 -0.000 0.000 1.008 119 N HN -0.015 nan 8.380 nan 0.000 0.481 120 V N 0.503 120.457 119.914 0.067 0.000 2.555 120 V HA 0.742 4.862 4.120 -0.001 0.000 0.302 120 V C -0.147 176.015 176.094 0.112 0.000 1.038 120 V CA -1.183 61.183 62.300 0.110 0.000 0.887 120 V CB 1.698 33.645 31.823 0.207 0.000 0.991 120 V HN 0.113 nan 8.190 nan 0.000 0.434 121 A N 4.090 126.975 122.820 0.109 0.000 2.355 121 A HA 0.859 5.179 4.320 -0.001 0.000 0.324 121 A C -1.562 176.120 177.584 0.164 0.000 1.117 121 A CA -0.561 51.543 52.037 0.112 0.000 0.785 121 A CB 1.224 20.264 19.000 0.067 0.000 1.254 121 A HN 0.914 nan 8.150 nan 0.000 0.453 122 Y N 1.491 121.806 120.300 0.025 0.000 2.406 122 Y HA 0.544 5.094 4.550 -0.000 0.000 0.340 122 Y C -1.171 174.749 175.900 0.035 0.000 0.975 122 Y CA -0.697 57.412 58.100 0.015 0.000 1.056 122 Y CB 2.057 40.486 38.460 -0.051 0.000 1.210 122 Y HN 0.501 nan 8.280 nan 0.000 0.448 123 V N 5.885 125.681 119.914 -0.197 0.000 2.384 123 V HA 0.809 4.929 4.120 -0.001 0.000 0.287 123 V C 0.187 176.236 176.094 -0.074 0.000 1.020 123 V CA -0.159 62.111 62.300 -0.050 0.000 0.850 123 V CB 0.899 32.688 31.823 -0.058 0.000 0.987 123 V HN 0.947 nan 8.190 nan 0.000 0.436 124 G N 2.353 111.252 108.800 0.165 0.000 2.730 124 G HA2 0.649 4.608 3.960 -0.001 0.000 0.289 124 G HA3 0.649 4.608 3.960 -0.001 0.000 0.289 124 G C -0.247 174.740 174.900 0.144 0.000 1.341 124 G CA 0.042 45.276 45.100 0.223 0.000 0.932 124 G HN 0.633 nan 8.290 nan 0.000 0.481 125 D N -1.568 118.911 120.400 0.132 0.000 2.490 125 D HA 0.124 4.764 4.640 -0.001 0.000 0.246 125 D C -0.667 175.700 176.300 0.110 0.000 1.196 125 D CA 0.104 54.164 54.000 0.100 0.000 0.812 125 D CB 1.092 41.935 40.800 0.072 0.000 1.191 125 D HN 0.230 nan 8.370 nan 0.000 0.531 126 D N -0.211 120.255 120.400 0.110 0.000 2.592 126 D HA 0.350 4.989 4.640 -0.001 0.000 0.263 126 D C 1.216 177.544 176.300 0.047 0.000 1.132 126 D CA -0.662 53.380 54.000 0.070 0.000 0.996 126 D CB 2.017 42.842 40.800 0.041 0.000 1.442 126 D HN -0.149 nan 8.370 nan 0.000 0.486 127 L N 0.976 122.169 121.223 -0.049 0.000 2.275 127 L HA -0.029 4.311 4.340 -0.001 0.000 0.215 127 L C 2.158 179.052 176.870 0.040 0.000 1.119 127 L CA 0.681 55.501 54.840 -0.034 0.000 0.790 127 L CB -0.409 41.555 42.059 -0.159 0.000 0.919 127 L HN 0.493 nan 8.230 nan 0.000 0.443 128 I N -3.342 117.240 120.570 0.021 0.000 2.614 128 I HA -0.180 3.990 4.170 -0.001 0.000 0.258 128 I C 1.538 177.669 176.117 0.024 0.000 1.189 128 I CA 1.191 62.505 61.300 0.024 0.000 1.462 128 I CB -0.488 37.523 38.000 0.019 0.000 1.092 128 I HN 0.132 nan 8.210 nan 0.000 0.442 129 D N 0.612 121.050 120.400 0.063 0.000 2.277 129 D HA -0.156 4.483 4.640 -0.001 0.000 0.208 129 D C 1.713 177.948 176.300 -0.108 0.000 0.962 129 D CA 0.775 54.785 54.000 0.015 0.000 0.865 129 D CB -0.271 40.655 40.800 0.211 0.000 0.939 129 D HN 0.657 nan 8.370 nan 0.000 0.510 130 W N 2.131 123.339 121.300 -0.152 0.000 2.335 130 W HA -0.131 4.528 4.660 -0.001 0.000 0.311 130 W C -1.207 175.184 176.519 -0.214 0.000 1.213 130 W CA 1.005 58.254 57.345 -0.160 0.000 1.274 130 W CB -1.021 28.380 29.460 -0.099 0.000 1.148 130 W HN 0.026 nan 8.180 nan 0.000 0.498 131 P HA -0.210 nan 4.420 nan 0.000 0.216 131 P C 1.763 178.700 177.300 -0.606 0.000 1.150 131 P CA 2.022 64.855 63.100 -0.444 0.000 0.843 131 P CB -0.248 31.315 31.700 -0.228 0.000 0.787 132 V N -1.506 118.001 119.914 -0.678 0.000 2.446 132 V HA -0.145 3.975 4.120 -0.001 0.000 0.244 132 V C 2.361 177.843 176.094 -1.020 0.000 1.039 132 V CA 1.524 63.264 62.300 -0.934 0.000 1.045 132 V CB -1.033 30.189 31.823 -1.002 0.000 0.681 132 V HN 0.059 nan 8.190 nan 0.000 0.459 133 M N -0.248 118.769 119.600 -0.971 0.000 2.202 133 M HA -0.232 4.248 4.480 -0.001 0.000 0.262 133 M C 2.172 178.001 176.300 -0.784 0.000 1.063 133 M CA 1.790 56.670 55.300 -0.701 0.000 1.097 133 M CB -0.404 32.004 32.600 -0.320 0.000 1.382 133 M HN 0.382 nan 8.290 nan 0.000 0.413 134 E N 0.618 120.084 120.200 -1.222 0.000 2.208 134 E HA -0.166 4.183 4.350 -0.001 0.000 0.193 134 E C 1.489 177.770 176.600 -0.531 0.000 0.988 134 E CA 0.927 56.665 56.400 -1.104 0.000 0.828 134 E CB 0.209 29.137 29.700 -1.286 0.000 0.763 134 E HN 0.493 nan 8.360 nan 0.000 0.478 135 K N 0.423 120.522 120.400 -0.501 0.000 2.361 135 K HA 0.031 4.351 4.320 -0.001 0.000 0.196 135 K C 0.927 177.442 176.600 -0.142 0.000 1.039 135 K CA 0.309 56.429 56.287 -0.280 0.000 1.001 135 K CB 0.689 33.030 32.500 -0.265 0.000 0.795 135 K HN 0.040 nan 8.250 nan 0.000 0.495 136 V N -2.327 117.472 119.914 -0.191 0.000 3.036 136 V HA 0.372 4.492 4.120 -0.001 0.000 0.308 136 V C 1.319 177.411 176.094 -0.002 0.000 1.070 136 V CA -0.287 61.998 62.300 -0.026 0.000 1.056 136 V CB 1.262 33.080 31.823 -0.009 0.000 1.084 136 V HN 0.149 nan 8.190 nan 0.000 0.471 137 G N 1.120 109.944 108.800 0.040 0.000 2.408 137 G HA2 0.024 3.984 3.960 -0.001 0.000 0.217 137 G HA3 0.024 3.984 3.960 -0.001 0.000 0.217 137 G C 0.323 175.247 174.900 0.040 0.000 1.150 137 G CA 1.040 46.160 45.100 0.034 0.000 0.776 137 G HN 0.803 nan 8.290 nan 0.000 0.542 138 L N 1.756 123.011 121.223 0.054 0.000 2.427 138 L HA 0.509 4.849 4.340 -0.001 0.000 0.264 138 L C -0.062 176.869 176.870 0.103 0.000 0.989 138 L CA -0.822 54.061 54.840 0.071 0.000 0.865 138 L CB 1.770 43.861 42.059 0.054 0.000 1.209 138 L HN 0.047 nan 8.230 nan 0.000 0.430 139 S N 3.700 119.471 115.700 0.119 0.000 2.513 139 S HA 0.809 5.278 4.470 -0.001 0.000 0.276 139 S C -0.329 174.393 174.600 0.205 0.000 1.254 139 S CA -0.643 57.655 58.200 0.163 0.000 1.053 139 S CB 1.437 64.745 63.200 0.180 0.000 0.958 139 S HN 0.380 nan 8.310 nan 0.000 0.491 140 V N 2.041 122.085 119.914 0.216 0.000 2.588 140 V HA 0.792 4.912 4.120 -0.001 0.000 0.304 140 V C 0.112 176.304 176.094 0.163 0.000 1.042 140 V CA -0.795 61.626 62.300 0.201 0.000 0.877 140 V CB 1.393 33.337 31.823 0.203 0.000 0.996 140 V HN 1.182 nan 8.190 nan 0.000 0.425 141 A N 4.054 126.935 122.820 0.101 0.000 2.318 141 A HA 0.841 5.160 4.320 -0.001 0.000 0.324 141 A C -0.108 177.478 177.584 0.004 0.000 1.170 141 A CA -0.592 51.485 52.037 0.066 0.000 0.810 141 A CB 1.471 20.502 19.000 0.052 0.000 1.198 141 A HN 1.425 nan 8.150 nan 0.000 0.484 142 V N 0.610 120.534 119.914 0.016 0.000 3.096 142 V HA 0.460 4.580 4.120 -0.001 0.000 0.306 142 V C 1.425 177.500 176.094 -0.032 0.000 1.088 142 V CA 0.367 62.661 62.300 -0.011 0.000 1.129 142 V CB 0.245 32.074 31.823 0.009 0.000 1.014 142 V HN 1.455 nan 8.190 nan 0.000 0.486 143 A N 2.322 125.114 122.820 -0.048 0.000 1.986 143 A HA -0.150 4.169 4.320 -0.001 0.000 0.220 143 A C 1.432 178.994 177.584 -0.036 0.000 1.171 143 A CA 1.823 53.827 52.037 -0.054 0.000 0.640 143 A CB -0.796 18.177 19.000 -0.045 0.000 0.811 143 A HN 1.195 nan 8.150 nan 0.000 0.451 144 D N -0.830 119.557 120.400 -0.020 0.000 2.615 144 D HA 0.498 5.138 4.640 -0.001 0.000 0.236 144 D C 0.409 176.706 176.300 -0.004 0.000 1.233 144 D CA 0.260 54.249 54.000 -0.017 0.000 0.829 144 D CB -0.688 40.104 40.800 -0.012 0.000 1.024 144 D HN 0.370 nan 8.370 nan 0.000 0.490 145 A N 0.462 123.285 122.820 0.005 0.000 2.409 145 A HA 0.076 4.396 4.320 -0.001 0.000 0.246 145 A C 0.485 178.094 177.584 0.041 0.000 1.099 145 A CA -0.313 51.748 52.037 0.039 0.000 0.789 145 A CB -0.087 18.943 19.000 0.049 0.000 1.053 145 A HN 0.516 nan 8.150 nan 0.000 0.503 146 H N 0.714 119.779 119.070 -0.007 0.000 3.064 146 H HA 0.012 4.568 4.556 -0.000 0.000 0.329 146 H C -1.616 173.692 175.328 -0.034 0.000 1.020 146 H CA -0.597 55.441 56.048 -0.018 0.000 1.402 146 H CB 0.762 30.516 29.762 -0.014 0.000 1.379 146 H HN 0.227 nan 8.280 nan 0.000 0.594 147 P HA -0.121 nan 4.420 nan 0.000 0.219 147 P C 1.652 178.921 177.300 -0.052 0.000 1.146 147 P CA 0.965 63.954 63.100 -0.186 0.000 0.808 147 P CB 0.210 31.754 31.700 -0.259 0.000 0.779 148 L N -1.992 119.307 121.223 0.127 0.000 2.395 148 L HA -0.038 4.301 4.340 -0.001 0.000 0.218 148 L C 2.111 178.966 176.870 -0.026 0.000 1.130 148 L CA 0.456 55.348 54.840 0.086 0.000 0.826 148 L CB -0.463 41.682 42.059 0.143 0.000 0.941 148 L HN 0.020 nan 8.230 nan 0.000 0.451 149 L N -0.153 121.088 121.223 0.029 0.000 2.162 149 L HA -0.066 4.273 4.340 -0.001 0.000 0.205 149 L C 2.220 179.048 176.870 -0.071 0.000 1.086 149 L CA 1.379 56.187 54.840 -0.052 0.000 0.778 149 L CB -0.122 41.967 42.059 0.049 0.000 0.928 149 L HN 0.046 nan 8.230 nan 0.000 0.446 150 I N 0.391 120.937 120.570 -0.040 0.000 2.118 150 I HA -0.272 3.898 4.170 -0.001 0.000 0.241 150 I C -0.344 175.734 176.117 -0.066 0.000 1.070 150 I CA 1.649 62.920 61.300 -0.047 0.000 1.327 150 I CB -1.390 36.580 38.000 -0.051 0.000 1.034 150 I HN 0.282 nan 8.210 nan 0.000 0.405 151 P HA -0.100 nan 4.420 nan 0.000 0.222 151 P C 1.276 178.511 177.300 -0.109 0.000 1.147 151 P CA 1.241 64.289 63.100 -0.086 0.000 0.790 151 P CB -0.063 31.582 31.700 -0.091 0.000 0.780 152 R N -0.421 119.960 120.500 -0.199 0.000 2.153 152 R HA 0.183 4.523 4.340 -0.001 0.000 0.218 152 R C 1.032 177.308 176.300 -0.039 0.000 1.072 152 R CA 0.253 56.169 56.100 -0.306 0.000 0.990 152 R CB -0.443 29.303 30.300 -0.923 0.000 0.889 152 R HN 0.123 nan 8.270 nan 0.000 0.452 153 A N 1.516 124.358 122.820 0.037 0.000 2.425 153 A HA 0.036 4.355 4.320 -0.001 0.000 0.249 153 A C 0.288 177.955 177.584 0.138 0.000 1.084 153 A CA -0.475 51.657 52.037 0.160 0.000 0.781 153 A CB 0.403 19.479 19.000 0.127 0.000 1.019 153 A HN 0.079 nan 8.150 nan 0.000 0.490 154 D N -0.444 120.062 120.400 0.177 0.000 2.123 154 D HA -0.112 4.528 4.640 -0.001 0.000 0.196 154 D C -0.122 176.304 176.300 0.210 0.000 0.992 154 D CA 2.156 56.254 54.000 0.164 0.000 0.833 154 D CB -0.037 40.855 40.800 0.154 0.000 0.954 154 D HN 0.577 nan 8.370 nan 0.000 0.455 155 Y N 0.098 120.433 120.300 0.058 0.000 2.421 155 Y HA 0.375 4.924 4.550 -0.001 0.000 0.339 155 Y C -1.258 174.664 175.900 0.036 0.000 0.996 155 Y CA -0.977 57.147 58.100 0.040 0.000 1.046 155 Y CB 1.631 40.110 38.460 0.032 0.000 1.226 155 Y HN -0.388 nan 8.280 nan 0.000 0.445 156 V N 5.454 125.020 119.914 -0.581 0.000 2.370 156 V HA 0.332 4.451 4.120 -0.001 0.000 0.283 156 V C 0.093 175.681 176.094 -0.844 0.000 1.023 156 V CA -0.678 61.328 62.300 -0.489 0.000 0.857 156 V CB 1.349 33.016 31.823 -0.260 0.000 0.985 156 V HN 0.889 nan 8.190 nan 0.000 0.443 157 T N 2.400 116.649 114.554 -0.509 0.000 2.900 157 T HA 0.210 4.560 4.350 -0.001 0.000 0.307 157 T C 1.035 175.607 174.700 -0.214 0.000 1.065 157 T CA -0.260 61.637 62.100 -0.338 0.000 1.105 157 T CB 0.960 69.767 68.868 -0.102 0.000 0.979 157 T HN 0.520 nan 8.240 nan 0.000 0.544 158 R N 0.608 121.042 120.500 -0.111 0.000 2.115 158 R HA 0.219 4.559 4.340 -0.001 0.000 0.226 158 R C 0.537 176.837 176.300 0.001 0.000 1.100 158 R CA 0.662 56.750 56.100 -0.020 0.000 0.980 158 R CB -0.198 30.153 30.300 0.086 0.000 0.875 158 R HN 0.596 nan 8.270 nan 0.000 0.445 159 I N 0.731 121.295 120.570 -0.011 0.000 2.428 159 I HA 0.294 4.464 4.170 -0.001 0.000 0.296 159 I C 0.453 176.569 176.117 -0.002 0.000 0.985 159 I CA -1.594 59.715 61.300 0.015 0.000 1.260 159 I CB 0.871 38.891 38.000 0.034 0.000 1.389 159 I HN 0.029 nan 8.210 nan 0.000 0.484 160 A N 4.394 127.221 122.820 0.012 0.000 2.386 160 A HA 0.543 4.863 4.320 -0.001 0.000 0.248 160 A C 0.824 178.418 177.584 0.016 0.000 1.082 160 A CA -0.088 51.953 52.037 0.008 0.000 0.789 160 A CB -0.069 18.937 19.000 0.011 0.000 1.025 160 A HN 0.920 nan 8.150 nan 0.000 0.490 161 G N -0.285 108.525 108.800 0.015 0.000 2.321 161 G HA2 0.488 4.448 3.960 -0.001 0.000 0.237 161 G HA3 0.488 4.448 3.960 -0.001 0.000 0.237 161 G C 1.232 176.150 174.900 0.030 0.000 1.282 161 G CA 0.523 45.638 45.100 0.025 0.000 0.886 161 G HN 2.349 nan 8.290 nan 0.000 0.528 162 G N 1.830 110.657 108.800 0.044 0.000 2.162 162 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.260 162 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.260 162 G C 1.138 176.070 174.900 0.053 0.000 0.976 162 G CA 0.572 45.701 45.100 0.049 0.000 0.655 162 G HN 0.736 nan 8.290 nan 0.000 0.533 163 R N -0.644 119.887 120.500 0.051 0.000 2.549 163 R HA 0.421 4.761 4.340 -0.001 0.000 0.344 163 R C 1.512 177.853 176.300 0.069 0.000 0.979 163 R CA 0.848 56.981 56.100 0.055 0.000 1.140 163 R CB 0.639 30.967 30.300 0.046 0.000 1.377 163 R HN 1.346 nan 8.270 nan 0.000 0.541 164 G N 0.100 108.940 108.800 0.068 0.000 2.164 164 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.154 164 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.154 164 G C 0.859 175.776 174.900 0.027 0.000 1.014 164 G CA 0.157 45.303 45.100 0.076 0.000 0.683 164 G HN 0.293 nan 8.290 nan 0.000 0.500 165 A N -0.119 122.709 122.820 0.012 0.000 1.930 165 A HA 0.296 4.615 4.320 -0.001 0.000 0.217 165 A C 2.509 180.079 177.584 -0.022 0.000 1.175 165 A CA 2.507 54.529 52.037 -0.024 0.000 0.627 165 A CB -0.328 18.669 19.000 -0.004 0.000 0.815 165 A HN 1.049 nan 8.150 nan 0.000 0.443 166 V N -0.003 119.917 119.914 0.011 0.000 2.427 166 V HA -0.195 3.924 4.120 -0.001 0.000 0.248 166 V C 2.627 178.728 176.094 0.012 0.000 1.051 166 V CA 2.180 64.489 62.300 0.015 0.000 1.048 166 V CB -0.804 31.039 31.823 0.033 0.000 0.666 166 V HN 0.637 nan 8.190 nan 0.000 0.456 167 R N 1.076 121.595 120.500 0.031 0.000 2.073 167 R HA -0.197 4.143 4.340 -0.001 0.000 0.234 167 R C 2.234 178.538 176.300 0.006 0.000 1.134 167 R CA 2.208 58.347 56.100 0.065 0.000 0.952 167 R CB -0.718 29.664 30.300 0.136 0.000 0.850 167 R HN 0.641 nan 8.270 nan 0.000 0.433 168 E N -0.573 119.520 120.200 -0.177 0.000 2.097 168 E HA -0.177 4.173 4.350 -0.001 0.000 0.196 168 E C 1.689 178.161 176.600 -0.213 0.000 1.000 168 E CA 1.854 57.922 56.400 -0.553 0.000 0.804 168 E CB 0.026 29.232 29.700 -0.823 0.000 0.740 168 E HN 0.245 nan 8.360 nan 0.000 0.454 169 V N 0.366 120.228 119.914 -0.086 0.000 2.358 169 V HA -0.301 3.819 4.120 -0.001 0.000 0.246 169 V C 2.564 178.640 176.094 -0.031 0.000 1.047 169 V CA 1.598 63.878 62.300 -0.034 0.000 1.035 169 V CB -0.474 31.356 31.823 0.012 0.000 0.658 169 V HN 0.541 nan 8.190 nan 0.000 0.452 170 C N 0.232 119.526 119.300 -0.010 0.000 2.413 170 C HA -0.167 4.293 4.460 -0.001 0.000 0.276 170 C C 2.533 177.534 174.990 0.018 0.000 1.248 170 C CA 0.943 59.962 59.018 0.002 0.000 1.742 170 C CB -1.070 26.675 27.740 0.010 0.000 2.017 170 C HN 0.589 nan 8.230 nan 0.000 0.481 171 D N 0.517 120.949 120.400 0.053 0.000 2.144 171 D HA -0.098 4.542 4.640 -0.001 0.000 0.199 171 D C 1.913 178.249 176.300 0.060 0.000 0.984 171 D CA 0.819 54.883 54.000 0.106 0.000 0.834 171 D CB -0.528 40.431 40.800 0.265 0.000 0.955 171 D HN 0.350 nan 8.370 nan 0.000 0.465 172 L N 0.613 121.837 121.223 0.001 0.000 2.017 172 L HA -0.099 4.240 4.340 -0.001 0.000 0.208 172 L C 2.139 178.976 176.870 -0.054 0.000 1.073 172 L CA 1.442 56.245 54.840 -0.062 0.000 0.745 172 L CB -0.620 41.320 42.059 -0.199 0.000 0.894 172 L HN 0.008 nan 8.230 nan 0.000 0.432 173 L N -1.240 119.956 121.223 -0.045 0.000 2.046 173 L HA -0.242 4.098 4.340 -0.001 0.000 0.208 173 L C 2.549 179.409 176.870 -0.017 0.000 1.077 173 L CA 1.366 56.186 54.840 -0.032 0.000 0.747 173 L CB -0.652 41.393 42.059 -0.023 0.000 0.896 173 L HN 0.319 nan 8.230 nan 0.000 0.432 174 L N -0.827 120.392 121.223 -0.007 0.000 2.056 174 L HA -0.210 4.130 4.340 -0.001 0.000 0.207 174 L C 2.550 179.424 176.870 0.005 0.000 1.078 174 L CA 0.571 55.411 54.840 0.000 0.000 0.749 174 L CB -0.436 41.627 42.059 0.007 0.000 0.901 174 L HN 0.227 nan 8.230 nan 0.000 0.433 175 L N 0.513 121.743 121.223 0.011 0.000 2.012 175 L HA -0.180 4.160 4.340 -0.001 0.000 0.210 175 L C 2.619 179.489 176.870 -0.000 0.000 1.073 175 L CA 2.156 57.004 54.840 0.012 0.000 0.748 175 L CB -0.801 41.270 42.059 0.021 0.000 0.891 175 L HN 0.154 nan 8.230 nan 0.000 0.431 176 A N -1.414 121.398 122.820 -0.012 0.000 2.019 176 A HA -0.215 4.105 4.320 -0.001 0.000 0.219 176 A C 2.075 179.653 177.584 -0.009 0.000 1.164 176 A CA 1.744 53.772 52.037 -0.016 0.000 0.644 176 A CB -0.486 18.497 19.000 -0.029 0.000 0.805 176 A HN 0.716 nan 8.150 nan 0.000 0.449 177 Q N -1.553 118.242 119.800 -0.008 0.000 2.247 177 Q HA 0.315 4.655 4.340 -0.001 0.000 0.204 177 Q C 0.726 176.725 176.000 -0.002 0.000 0.872 177 Q CA 0.197 55.997 55.803 -0.006 0.000 0.951 177 Q CB 0.351 29.084 28.738 -0.007 0.000 1.099 177 Q HN 0.799 nan 8.270 nan 0.000 0.501 178 G N 1.872 110.672 108.800 0.000 0.000 2.272 178 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.280 178 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.280 178 G C 0.404 175.306 174.900 0.004 0.000 1.067 178 G CA 0.645 45.747 45.100 0.003 0.000 0.902 178 G HN 0.333 nan 8.290 nan 0.000 0.500 179 K N -1.319 119.084 120.400 0.005 0.000 2.481 179 K HA 0.357 4.677 4.320 -0.001 0.000 0.210 179 K C 1.488 178.095 176.600 0.011 0.000 1.161 179 K CA -0.444 55.846 56.287 0.004 0.000 1.023 179 K CB 0.681 33.179 32.500 -0.003 0.000 0.971 179 K HN 0.420 nan 8.250 nan 0.000 0.577 180 L N 0.000 121.235 121.223 0.019 0.000 2.949 180 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 180 L CA 0.000 54.861 54.840 0.034 0.000 0.813 180 L CB 0.000 42.085 42.059 0.043 0.000 0.961 180 L HN 0.000 nan 8.230 nan 0.000 0.502