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 2r8x_1_H 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 AQGKLDEAKG QSI 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 0.016 0.000 0.831 7 S N -0.863 114.852 115.700 0.024 0.000 2.540 7 S HA 0.773 5.243 4.470 0.000 0.000 0.275 7 S C -1.025 173.591 174.600 0.027 0.000 1.123 7 S CA -0.385 57.832 58.200 0.029 0.000 0.907 7 S CB 0.852 64.072 63.200 0.034 0.000 1.081 7 S HN 1.071 nan 8.310 nan 0.000 0.476 8 L N 1.837 123.077 121.223 0.029 0.000 2.354 8 L HA 0.836 5.176 4.340 0.000 0.000 0.269 8 L C 0.349 177.238 176.870 0.032 0.000 1.005 8 L CA -1.001 53.854 54.840 0.024 0.000 0.819 8 L CB 2.135 44.203 42.059 0.016 0.000 1.311 8 L HN 0.789 nan 8.230 nan 0.000 0.423 9 A N 1.174 124.011 122.820 0.029 0.000 2.328 9 A HA 0.664 4.984 4.320 0.000 0.000 0.284 9 A C 0.076 177.683 177.584 0.037 0.000 1.160 9 A CA -0.165 51.892 52.037 0.034 0.000 0.818 9 A CB 0.357 19.371 19.000 0.022 0.000 1.087 9 A HN 0.717 nan 8.150 nan 0.000 0.504 10 T N -1.613 112.976 114.554 0.058 0.000 2.926 10 T HA 0.345 4.695 4.350 0.000 0.000 0.289 10 T C 1.049 175.770 174.700 0.035 0.000 1.054 10 T CA -0.026 62.117 62.100 0.072 0.000 1.015 10 T CB 0.690 69.646 68.868 0.146 0.000 1.167 10 T HN 1.289 nan 8.240 nan 0.000 0.526 11 C N -0.489 118.784 119.300 -0.044 0.000 2.491 11 C HA 0.228 4.688 4.460 0.000 0.000 0.277 11 C C 1.592 176.391 174.990 -0.317 0.000 1.455 11 C CA -0.274 58.617 59.018 -0.211 0.000 1.758 11 C CB -2.395 25.149 27.740 -0.326 0.000 1.745 11 C HN 0.815 nan 8.230 nan 0.000 0.558 12 Y N 1.854 122.185 120.300 0.052 0.000 2.449 12 Y HA 0.477 5.027 4.550 0.000 0.000 0.254 12 Y C 1.566 177.508 175.900 0.070 0.000 1.140 12 Y CA 0.749 58.889 58.100 0.067 0.000 1.272 12 Y CB 0.026 38.548 38.460 0.103 0.000 1.114 12 Y HN 0.599 nan 8.280 nan 0.000 0.525 13 G N -0.152 108.754 108.800 0.176 0.000 2.357 13 G HA2 0.015 3.975 3.960 0.000 0.000 0.643 13 G HA3 0.015 3.975 3.960 0.000 0.000 0.643 13 G C -3.258 171.723 174.900 0.134 0.000 1.358 13 G CA -1.583 43.596 45.100 0.132 0.000 0.986 13 G HN -0.247 nan 8.290 nan 0.000 0.620 14 P HA 0.439 nan 4.420 nan 0.000 0.268 14 P C 0.317 177.691 177.300 0.123 0.000 1.205 14 P CA -0.185 62.968 63.100 0.090 0.000 0.771 14 P CB 1.257 32.996 31.700 0.065 0.000 0.858 15 V N -0.146 119.828 119.914 0.100 0.000 2.919 15 V HA 0.735 4.855 4.120 0.000 0.000 0.316 15 V C 0.092 176.228 176.094 0.070 0.000 1.077 15 V CA -1.018 61.347 62.300 0.108 0.000 0.977 15 V CB 1.593 33.433 31.823 0.029 0.000 1.039 15 V HN 0.603 nan 8.190 nan 0.000 0.441 16 S N 2.303 118.050 115.700 0.079 0.000 2.593 16 S HA 0.549 5.019 4.470 0.000 0.000 0.269 16 S C 1.360 175.980 174.600 0.033 0.000 1.334 16 S CA 0.071 58.304 58.200 0.055 0.000 1.015 16 S CB 1.199 64.437 63.200 0.064 0.000 0.912 16 S HN 1.924 nan 8.310 nan 0.000 0.541 17 A N 1.069 123.905 122.820 0.027 0.000 1.933 17 A HA -0.097 4.223 4.320 0.000 0.000 0.218 17 A C 1.803 179.397 177.584 0.017 0.000 1.175 17 A CA 1.925 53.973 52.037 0.018 0.000 0.628 17 A CB -1.305 17.705 19.000 0.018 0.000 0.814 17 A HN 0.983 nan 8.150 nan 0.000 0.444 18 D N -0.472 119.943 120.400 0.025 0.000 2.104 18 D HA -0.129 4.511 4.640 0.000 0.000 0.194 18 D C 1.815 178.129 176.300 0.023 0.000 0.994 18 D CA 1.620 55.636 54.000 0.027 0.000 0.830 18 D CB -0.124 40.698 40.800 0.037 0.000 0.959 18 D HN 0.136 nan 8.370 nan 0.000 0.452 19 V N 0.194 120.124 119.914 0.026 0.000 2.343 19 V HA -0.235 3.885 4.120 0.000 0.000 0.247 19 V C 2.433 178.504 176.094 -0.039 0.000 1.051 19 V CA 1.767 64.068 62.300 0.003 0.000 1.036 19 V CB -0.483 31.347 31.823 0.011 0.000 0.654 19 V HN 0.279 nan 8.190 nan 0.000 0.451 20 M N 0.388 119.968 119.600 -0.033 0.000 2.132 20 M HA -0.043 4.437 4.480 0.000 0.000 0.263 20 M C 2.052 178.340 176.300 -0.020 0.000 1.065 20 M CA 2.048 57.327 55.300 -0.036 0.000 1.122 20 M CB -0.647 31.941 32.600 -0.021 0.000 1.365 20 M HN 0.273 nan 8.290 nan 0.000 0.411 21 A N -0.284 122.532 122.820 -0.006 0.000 1.902 21 A HA -0.199 4.121 4.320 0.000 0.000 0.217 21 A C 2.152 179.736 177.584 0.000 0.000 1.181 21 A CA 1.956 53.993 52.037 -0.000 0.000 0.623 21 A CB -0.621 18.383 19.000 0.006 0.000 0.818 21 A HN 0.551 nan 8.150 nan 0.000 0.443 22 K N -0.271 120.131 120.400 0.002 0.000 2.032 22 K HA -0.083 4.237 4.320 0.000 0.000 0.209 22 K C 2.272 178.871 176.600 -0.001 0.000 1.048 22 K CA 1.248 57.539 56.287 0.007 0.000 0.927 22 K CB -0.345 32.164 32.500 0.016 0.000 0.712 22 K HN 0.437 nan 8.250 nan 0.000 0.441 23 A N 1.868 124.677 122.820 -0.019 0.000 1.972 23 A HA -0.224 4.096 4.320 0.000 0.000 0.219 23 A C 2.062 179.637 177.584 -0.015 0.000 1.169 23 A CA 1.704 53.725 52.037 -0.028 0.000 0.635 23 A CB -0.507 18.455 19.000 -0.063 0.000 0.810 23 A HN 0.499 nan 8.150 nan 0.000 0.446 24 E N -0.007 120.187 120.200 -0.011 0.000 2.209 24 E HA -0.244 4.106 4.350 0.000 0.000 0.196 24 E C 1.019 177.619 176.600 -0.001 0.000 0.993 24 E CA 1.623 58.020 56.400 -0.005 0.000 0.819 24 E CB -0.300 29.397 29.700 -0.004 0.000 0.745 24 E HN 0.551 nan 8.360 nan 0.000 0.477 25 N N 0.003 118.704 118.700 0.002 0.000 2.336 25 N HA 0.102 4.842 4.740 0.000 0.000 0.189 25 N C -0.413 175.101 175.510 0.007 0.000 1.113 25 N CA -0.036 53.017 53.050 0.005 0.000 0.858 25 N CB 0.351 38.842 38.487 0.007 0.000 0.970 25 N HN 0.132 nan 8.380 nan 0.000 0.471 26 I N 1.149 121.723 120.570 0.007 0.000 2.452 26 I HA 0.074 4.244 4.170 0.000 0.000 0.287 26 I C 1.180 177.301 176.117 0.007 0.000 1.079 26 I CA 0.353 61.659 61.300 0.011 0.000 1.387 26 I CB 0.931 38.938 38.000 0.012 0.000 1.404 26 I HN 0.102 nan 8.210 nan 0.000 0.522 27 R N 4.344 124.847 120.500 0.006 0.000 2.373 27 R HA 0.285 4.625 4.340 0.000 0.000 0.221 27 R C -0.399 175.898 176.300 -0.005 0.000 0.893 27 R CA -0.162 55.937 56.100 -0.001 0.000 1.049 27 R CB 0.653 30.949 30.300 -0.006 0.000 1.119 27 R HN 0.418 nan 8.270 nan 0.000 0.535 28 L N 1.015 122.241 121.223 0.004 0.000 2.438 28 L HA 0.480 4.820 4.340 0.000 0.000 0.270 28 L C -1.676 175.207 176.870 0.022 0.000 0.972 28 L CA -1.026 53.815 54.840 0.002 0.000 0.831 28 L CB 1.930 43.984 42.059 -0.008 0.000 1.273 28 L HN -0.153 nan 8.230 nan 0.000 0.405 29 L N 6.324 127.553 121.223 0.011 0.000 2.298 29 L HA 0.648 4.988 4.340 0.000 0.000 0.284 29 L C -1.081 175.778 176.870 -0.017 0.000 1.013 29 L CA -0.039 54.803 54.840 0.003 0.000 0.824 29 L CB 1.001 43.058 42.059 -0.003 0.000 1.221 29 L HN 0.568 nan 8.230 nan 0.000 0.418 30 I N 6.057 126.596 120.570 -0.051 0.000 2.359 30 I HA 0.419 4.589 4.170 0.000 0.000 0.294 30 I C -0.717 175.146 176.117 -0.423 0.000 0.987 30 I CA -0.609 60.600 61.300 -0.152 0.000 1.225 30 I CB 1.413 39.388 38.000 -0.042 0.000 1.366 30 I HN 0.467 nan 8.210 nan 0.000 0.466 31 L N 4.523 125.550 121.223 -0.326 0.000 2.386 31 L HA 0.484 4.824 4.340 0.000 0.000 0.271 31 L C -0.515 176.210 176.870 -0.242 0.000 0.993 31 L CA -0.790 53.866 54.840 -0.307 0.000 0.819 31 L CB 2.016 44.012 42.059 -0.104 0.000 1.294 31 L HN 0.482 nan 8.230 nan 0.000 0.414 32 D N 0.581 120.861 120.400 -0.199 0.000 2.358 32 D HA 0.284 4.924 4.640 0.000 0.000 0.244 32 D C 0.413 176.740 176.300 0.044 0.000 1.163 32 D CA -0.259 53.742 54.000 0.001 0.000 0.945 32 D CB 1.854 42.709 40.800 0.092 0.000 1.152 32 D HN 0.190 nan 8.370 nan 0.000 0.451 33 V N 0.629 120.595 119.914 0.086 0.000 2.502 33 V HA 0.031 4.151 4.120 0.000 0.000 0.234 33 V C 0.298 176.436 176.094 0.074 0.000 1.072 33 V CA 0.646 63.017 62.300 0.119 0.000 1.094 33 V CB -0.297 31.623 31.823 0.161 0.000 0.761 33 V HN 0.571 nan 8.190 nan 0.000 0.489 34 D N 1.051 121.483 120.400 0.053 0.000 2.342 34 D HA 0.388 5.028 4.640 0.000 0.000 0.260 34 D C 1.030 177.345 176.300 0.024 0.000 1.278 34 D CA 1.348 55.359 54.000 0.018 0.000 0.910 34 D CB 0.751 41.560 40.800 0.016 0.000 1.079 34 D HN 0.587 nan 8.370 nan 0.000 0.496 35 G N 1.191 109.998 108.800 0.012 0.000 2.179 35 G HA2 -0.270 3.690 3.960 0.000 0.000 0.220 35 G HA3 -0.270 3.690 3.960 0.000 0.000 0.220 35 G C 0.789 175.708 174.900 0.031 0.000 0.990 35 G CA 0.175 45.288 45.100 0.020 0.000 0.646 35 G HN 0.465 nan 8.290 nan 0.000 0.517 36 V N 0.021 119.958 119.914 0.038 0.000 3.134 36 V HA 0.355 4.475 4.120 0.000 0.000 0.222 36 V C 2.379 178.506 176.094 0.056 0.000 1.247 36 V CA 1.176 63.502 62.300 0.044 0.000 1.281 36 V CB -0.292 31.556 31.823 0.041 0.000 1.169 36 V HN 0.181 nan 8.190 nan 0.000 0.512 37 L N 1.113 122.388 121.223 0.086 0.000 2.313 37 L HA 0.118 4.458 4.340 0.000 0.000 0.214 37 L C 1.183 178.106 176.870 0.088 0.000 1.119 37 L CA 0.868 55.800 54.840 0.154 0.000 0.809 37 L CB -0.016 42.223 42.059 0.300 0.000 0.933 37 L HN 0.532 nan 8.230 nan 0.000 0.449 38 S N -2.219 113.474 115.700 -0.012 0.000 2.751 38 S HA 0.227 4.697 4.470 0.000 0.000 0.310 38 S C 0.127 174.709 174.600 -0.030 0.000 1.128 38 S CA -0.478 57.669 58.200 -0.088 0.000 0.931 38 S CB 1.485 64.563 63.200 -0.203 0.000 1.177 38 S HN 0.181 nan 8.310 nan 0.000 0.530 39 D N -1.209 119.174 120.400 -0.028 0.000 2.336 39 D HA 0.250 4.890 4.640 0.000 0.000 0.228 39 D C 1.300 177.586 176.300 -0.023 0.000 1.120 39 D CA 0.497 54.489 54.000 -0.012 0.000 0.839 39 D CB -0.539 40.261 40.800 0.000 0.000 0.932 39 D HN 1.298 nan 8.370 nan 0.000 0.509 40 G N 0.076 108.856 108.800 -0.034 0.000 2.175 40 G HA2 -0.247 3.713 3.960 0.000 0.000 0.244 40 G HA3 -0.247 3.713 3.960 0.000 0.000 0.244 40 G C 0.091 174.950 174.900 -0.067 0.000 0.982 40 G CA 0.152 45.231 45.100 -0.036 0.000 0.641 40 G HN 0.402 nan 8.290 nan 0.000 0.527 41 L N 1.507 122.672 121.223 -0.096 0.000 2.371 41 L HA 0.519 4.859 4.340 0.000 0.000 0.272 41 L C 0.335 177.091 176.870 -0.190 0.000 1.124 41 L CA -0.744 53.980 54.840 -0.194 0.000 0.816 41 L CB 0.933 42.811 42.059 -0.301 0.000 1.129 41 L HN -0.010 nan 8.230 nan 0.000 0.448 42 I N 3.282 123.712 120.570 -0.234 0.000 2.382 42 I HA 0.239 4.409 4.170 0.000 0.000 0.286 42 I C -0.536 175.455 176.117 -0.210 0.000 1.002 42 I CA -0.538 60.681 61.300 -0.136 0.000 1.135 42 I CB 1.073 39.032 38.000 -0.069 0.000 1.288 42 I HN 0.375 nan 8.210 nan 0.000 0.448 43 Y N 6.534 126.818 120.300 -0.027 0.000 2.350 43 Y HA 0.501 5.052 4.550 0.001 0.000 0.340 43 Y C 0.415 176.310 175.900 -0.009 0.000 1.006 43 Y CA -0.160 57.930 58.100 -0.017 0.000 1.166 43 Y CB 1.226 39.674 38.460 -0.020 0.000 1.168 43 Y HN 0.417 nan 8.280 nan 0.000 0.502 44 M N 2.738 122.402 119.600 0.107 0.000 2.395 44 M HA 0.594 5.074 4.480 0.000 0.000 0.307 44 M C 0.157 176.495 176.300 0.063 0.000 1.091 44 M CA -0.572 54.768 55.300 0.067 0.000 0.919 44 M CB 2.327 34.944 32.600 0.028 0.000 1.662 44 M HN 0.791 nan 8.290 nan 0.000 0.440 45 G N 0.501 109.332 108.800 0.051 0.000 2.568 45 G HA2 0.346 4.306 3.960 0.000 0.000 0.313 45 G HA3 0.346 4.306 3.960 0.000 0.000 0.313 45 G C 0.075 174.992 174.900 0.028 0.000 1.227 45 G CA -0.571 44.553 45.100 0.041 0.000 0.979 45 G HN 0.720 nan 8.290 nan 0.000 0.486 46 N N -0.445 118.269 118.700 0.024 0.000 2.512 46 N HA -0.057 4.683 4.740 0.000 0.000 0.183 46 N C 0.948 176.467 175.510 0.016 0.000 1.073 46 N CA 0.474 53.535 53.050 0.018 0.000 0.911 46 N CB 0.165 38.661 38.487 0.015 0.000 0.964 46 N HN 0.545 nan 8.380 nan 0.000 0.447 47 N N -0.641 118.070 118.700 0.017 0.000 2.273 47 N HA 0.211 4.951 4.740 0.000 0.000 0.231 47 N C 0.576 176.096 175.510 0.017 0.000 1.134 47 N CA 0.180 53.239 53.050 0.015 0.000 0.856 47 N CB 0.856 39.351 38.487 0.014 0.000 1.068 47 N HN 0.051 nan 8.380 nan 0.000 0.510 48 G N 0.872 109.684 108.800 0.020 0.000 2.143 48 G HA2 -0.301 3.659 3.960 0.000 0.000 0.248 48 G HA3 -0.301 3.659 3.960 0.000 0.000 0.248 48 G C -0.347 174.569 174.900 0.026 0.000 0.991 48 G CA -0.123 44.989 45.100 0.021 0.000 0.689 48 G HN 0.366 nan 8.290 nan 0.000 0.522 49 E N 0.361 120.578 120.200 0.029 0.000 2.383 49 E HA 0.539 4.889 4.350 0.000 0.000 0.264 49 E C 0.358 176.986 176.600 0.046 0.000 1.050 49 E CA 0.108 56.528 56.400 0.034 0.000 0.896 49 E CB 1.036 30.755 29.700 0.031 0.000 0.982 49 E HN 0.463 nan 8.360 nan 0.000 0.424 50 E N 2.488 122.718 120.200 0.050 0.000 2.272 50 E HA 0.425 4.775 4.350 0.000 0.000 0.269 50 E C -1.396 175.248 176.600 0.073 0.000 0.877 50 E CA -0.574 55.866 56.400 0.067 0.000 0.755 50 E CB 0.942 30.677 29.700 0.058 0.000 1.192 50 E HN 0.378 nan 8.360 nan 0.000 0.422 51 L N 3.130 124.417 121.223 0.107 0.000 2.370 51 L HA 0.622 4.963 4.340 0.000 0.000 0.266 51 L C -0.448 176.494 176.870 0.121 0.000 1.002 51 L CA -0.829 54.059 54.840 0.080 0.000 0.818 51 L CB 2.224 44.275 42.059 -0.014 0.000 1.325 51 L HN 0.384 nan 8.230 nan 0.000 0.418 52 K N 1.141 121.561 120.400 0.033 0.000 2.469 52 K HA 0.812 5.132 4.320 0.000 0.000 0.254 52 K C -1.513 174.952 176.600 -0.225 0.000 0.939 52 K CA -0.611 55.625 56.287 -0.085 0.000 0.812 52 K CB 2.473 34.845 32.500 -0.213 0.000 1.301 52 K HN 0.679 nan 8.250 nan 0.000 0.433 53 A N 3.560 126.215 122.820 -0.274 0.000 2.288 53 A HA 0.684 5.004 4.320 0.000 0.000 0.320 53 A C -1.242 176.093 177.584 -0.415 0.000 1.217 53 A CA -0.517 51.386 52.037 -0.223 0.000 0.840 53 A CB 0.069 19.029 19.000 -0.065 0.000 1.179 53 A HN 0.541 nan 8.150 nan 0.000 0.504 54 F N 0.628 120.601 119.950 0.038 0.000 2.541 54 F HA 0.452 4.980 4.527 0.001 0.000 0.331 54 F C 0.589 176.410 175.800 0.035 0.000 1.057 54 F CA -0.599 57.423 58.000 0.037 0.000 0.975 54 F CB 1.980 40.999 39.000 0.032 0.000 1.246 54 F HN 0.658 nan 8.300 nan 0.000 0.484 55 N N -0.188 118.656 118.700 0.241 0.000 2.408 55 N HA 0.355 5.095 4.740 0.000 0.000 0.280 55 N C 0.728 176.321 175.510 0.139 0.000 1.002 55 N CA -0.556 52.582 53.050 0.148 0.000 0.907 55 N CB 1.687 40.242 38.487 0.112 0.000 1.161 55 N HN 0.541 nan 8.380 nan 0.000 0.488 56 V N 2.052 122.032 119.914 0.110 0.000 2.490 56 V HA -0.154 3.966 4.120 0.000 0.000 0.250 56 V C 2.177 178.342 176.094 0.118 0.000 1.061 56 V CA 1.357 63.718 62.300 0.102 0.000 1.064 56 V CB -0.625 31.247 31.823 0.081 0.000 0.670 56 V HN 0.718 nan 8.190 nan 0.000 0.461 57 R N 0.414 120.974 120.500 0.100 0.000 2.105 57 R HA -0.171 4.169 4.340 0.000 0.000 0.239 57 R C 2.075 178.462 176.300 0.145 0.000 1.135 57 R CA 2.148 58.309 56.100 0.102 0.000 0.967 57 R CB -0.396 29.949 30.300 0.075 0.000 0.861 57 R HN 0.604 nan 8.270 nan 0.000 0.442 58 D N -0.815 119.661 120.400 0.128 0.000 2.117 58 D HA -0.083 4.557 4.640 0.000 0.000 0.198 58 D C 1.731 178.099 176.300 0.113 0.000 0.982 58 D CA 1.470 55.542 54.000 0.119 0.000 0.828 58 D CB -0.516 40.354 40.800 0.116 0.000 0.967 58 D HN 0.471 nan 8.370 nan 0.000 0.464 59 G N -0.017 108.848 108.800 0.108 0.000 2.446 59 G HA2 -0.334 3.626 3.960 0.000 0.000 0.217 59 G HA3 -0.334 3.626 3.960 0.000 0.000 0.217 59 G C 1.621 176.575 174.900 0.091 0.000 1.168 59 G CA 0.786 45.929 45.100 0.072 0.000 0.771 59 G HN 0.290 nan 8.290 nan 0.000 0.551 60 Y N 1.894 122.209 120.300 0.024 0.000 2.128 60 Y HA -0.079 4.471 4.550 -0.000 0.000 0.284 60 Y C 2.817 178.733 175.900 0.026 0.000 1.154 60 Y CA 1.813 59.927 58.100 0.024 0.000 1.149 60 Y CB -0.527 37.952 38.460 0.031 0.000 0.976 60 Y HN 0.134 nan 8.280 nan 0.000 0.505 61 G N 0.155 109.100 108.800 0.241 0.000 2.418 61 G HA2 -0.257 3.703 3.960 0.000 0.000 0.217 61 G HA3 -0.257 3.703 3.960 0.000 0.000 0.217 61 G C 1.723 176.646 174.900 0.037 0.000 1.158 61 G CA 1.299 46.489 45.100 0.151 0.000 0.771 61 G HN 0.498 nan 8.290 nan 0.000 0.545 62 I N 0.075 120.660 120.570 0.024 0.000 2.226 62 I HA -0.123 4.047 4.170 0.000 0.000 0.245 62 I C 2.936 179.027 176.117 -0.043 0.000 1.100 62 I CA 0.667 61.964 61.300 -0.006 0.000 1.374 62 I CB -0.092 37.905 38.000 -0.004 0.000 1.057 62 I HN -0.006 nan 8.210 nan 0.000 0.413 63 R N 0.161 120.611 120.500 -0.083 0.000 2.096 63 R HA -0.130 4.210 4.340 0.000 0.000 0.235 63 R C 2.323 178.532 176.300 -0.153 0.000 1.127 63 R CA 1.285 57.308 56.100 -0.129 0.000 0.968 63 R CB -1.368 28.820 30.300 -0.185 0.000 0.861 63 R HN 0.419 nan 8.270 nan 0.000 0.440 64 C N 0.053 119.242 119.300 -0.184 0.000 2.446 64 C HA 0.006 4.466 4.460 0.000 0.000 0.277 64 C C 2.878 177.832 174.990 -0.059 0.000 1.275 64 C CA 0.685 59.620 59.018 -0.138 0.000 1.727 64 C CB -1.029 26.650 27.740 -0.102 0.000 2.010 64 C HN 0.542 nan 8.230 nan 0.000 0.486 65 A N 0.367 123.166 122.820 -0.035 0.000 1.873 65 A HA -0.074 4.246 4.320 0.000 0.000 0.215 65 A C 2.101 179.675 177.584 -0.017 0.000 1.186 65 A CA 1.371 53.399 52.037 -0.014 0.000 0.616 65 A CB -0.662 18.337 19.000 -0.002 0.000 0.823 65 A HN 0.587 nan 8.150 nan 0.000 0.442 66 L N 0.057 121.266 121.223 -0.023 0.000 2.079 66 L HA -0.146 4.194 4.340 0.000 0.000 0.210 66 L C 2.494 179.352 176.870 -0.020 0.000 1.081 66 L CA 1.736 56.566 54.840 -0.015 0.000 0.752 66 L CB -0.673 41.375 42.059 -0.019 0.000 0.896 66 L HN 0.629 nan 8.230 nan 0.000 0.433 67 T N -5.343 109.190 114.554 -0.036 0.000 3.219 67 T HA 0.104 4.454 4.350 0.000 0.000 0.249 67 T C 0.806 175.490 174.700 -0.026 0.000 1.099 67 T CA 0.013 62.092 62.100 -0.035 0.000 0.988 67 T CB 0.100 68.937 68.868 -0.052 0.000 0.999 67 T HN 0.081 nan 8.240 nan 0.000 0.550 68 S N 1.723 117.411 115.700 -0.020 0.000 2.740 68 S HA 0.302 4.772 4.470 0.000 0.000 0.244 68 S C -0.182 174.414 174.600 -0.006 0.000 1.101 68 S CA -0.606 57.587 58.200 -0.012 0.000 1.123 68 S CB -0.060 63.134 63.200 -0.010 0.000 1.012 68 S HN 0.508 nan 8.310 nan 0.000 0.491 69 D N 1.574 121.971 120.400 -0.005 0.000 2.751 69 D HA -0.187 4.453 4.640 0.000 0.000 0.233 69 D C -0.704 175.595 176.300 -0.001 0.000 1.149 69 D CA 0.857 54.856 54.000 -0.002 0.000 0.682 69 D CB -1.204 39.595 40.800 -0.002 0.000 1.068 69 D HN 0.579 nan 8.370 nan 0.000 0.429 70 I N 0.690 121.259 120.570 -0.001 0.000 2.439 70 I HA 0.201 4.371 4.170 0.000 0.000 0.283 70 I C 0.502 176.621 176.117 0.003 0.000 1.023 70 I CA -0.946 60.354 61.300 -0.000 0.000 1.100 70 I CB 1.573 39.573 38.000 0.001 0.000 1.238 70 I HN -0.146 nan 8.210 nan 0.000 0.445 71 E N 4.665 124.866 120.200 0.001 0.000 2.383 71 E HA 0.346 4.696 4.350 0.000 0.000 0.264 71 E C -0.775 175.832 176.600 0.010 0.000 1.050 71 E CA -0.143 56.263 56.400 0.009 0.000 0.896 71 E CB 2.236 31.920 29.700 -0.027 0.000 0.982 71 E HN 0.225 nan 8.360 nan 0.000 0.424 72 V N 1.584 121.523 119.914 0.041 0.000 2.540 72 V HA 0.646 4.766 4.120 0.000 0.000 0.302 72 V C -0.089 176.055 176.094 0.083 0.000 1.035 72 V CA -0.671 61.652 62.300 0.039 0.000 0.873 72 V CB 1.575 33.414 31.823 0.026 0.000 0.992 72 V HN 0.750 nan 8.190 nan 0.000 0.428 73 A N 5.264 128.123 122.820 0.066 0.000 2.423 73 A HA 0.976 5.296 4.320 0.000 0.000 0.304 73 A C -1.141 176.502 177.584 0.098 0.000 1.104 73 A CA -0.645 51.470 52.037 0.130 0.000 0.757 73 A CB 1.542 20.629 19.000 0.144 0.000 1.313 73 A HN 0.730 nan 8.150 nan 0.000 0.423 74 I N 1.051 121.715 120.570 0.157 0.000 2.533 74 I HA 0.424 4.594 4.170 0.000 0.000 0.290 74 I C -1.229 175.023 176.117 0.224 0.000 1.056 74 I CA -0.220 61.155 61.300 0.124 0.000 1.057 74 I CB 1.989 40.042 38.000 0.089 0.000 1.240 74 I HN 0.482 nan 8.210 nan 0.000 0.423 75 I N 4.923 125.598 120.570 0.175 0.000 2.439 75 I HA 0.377 4.547 4.170 0.000 0.000 0.283 75 I C -0.270 175.950 176.117 0.170 0.000 1.023 75 I CA -0.285 61.145 61.300 0.217 0.000 1.100 75 I CB 2.030 40.153 38.000 0.205 0.000 1.238 75 I HN 0.446 nan 8.210 nan 0.000 0.445 76 T N 2.925 117.576 114.554 0.161 0.000 2.893 76 T HA 0.489 4.839 4.350 0.000 0.000 0.291 76 T C 1.024 175.790 174.700 0.111 0.000 1.028 76 T CA -0.202 61.974 62.100 0.128 0.000 0.995 76 T CB 1.810 70.748 68.868 0.117 0.000 1.051 76 T HN 0.718 nan 8.240 nan 0.000 0.470 77 G N 2.646 111.500 108.800 0.089 0.000 2.421 77 G HA2 0.068 4.028 3.960 0.000 0.000 0.217 77 G HA3 0.068 4.028 3.960 0.000 0.000 0.217 77 G C 0.789 175.727 174.900 0.063 0.000 1.143 77 G CA 0.273 45.415 45.100 0.070 0.000 0.784 77 G HN 0.628 nan 8.290 nan 0.000 0.541 78 R N -0.436 120.102 120.500 0.063 0.000 2.583 78 R HA 0.575 4.915 4.340 0.000 0.000 0.268 78 R C -0.464 175.874 176.300 0.064 0.000 1.101 78 R CA -0.390 55.744 56.100 0.056 0.000 1.180 78 R CB 0.724 31.053 30.300 0.050 0.000 1.128 78 R HN 0.013 nan 8.270 nan 0.000 0.568 79 K N 0.259 120.693 120.400 0.056 0.000 2.471 79 K HA 0.580 4.900 4.320 0.000 0.000 0.252 79 K C -2.004 174.628 176.600 0.053 0.000 0.938 79 K CA -0.423 55.897 56.287 0.056 0.000 0.796 79 K CB 1.936 34.465 32.500 0.048 0.000 1.161 79 K HN 0.696 nan 8.250 nan 0.000 0.425 80 A N 3.253 126.109 122.820 0.059 0.000 2.566 80 A HA 0.278 4.598 4.320 0.000 0.000 0.297 80 A C -0.178 177.440 177.584 0.058 0.000 1.059 80 A CA -0.711 51.362 52.037 0.061 0.000 0.691 80 A CB 1.686 20.731 19.000 0.076 0.000 1.282 80 A HN 0.791 nan 8.150 nan 0.000 0.401 81 K N 1.451 121.879 120.400 0.047 0.000 2.209 81 K HA -0.131 4.189 4.320 0.000 0.000 0.204 81 K C 1.600 178.227 176.600 0.046 0.000 1.048 81 K CA 2.478 58.786 56.287 0.036 0.000 0.940 81 K CB -0.648 31.868 32.500 0.027 0.000 0.729 81 K HN 0.931 nan 8.250 nan 0.000 0.451 82 L N -1.727 119.541 121.223 0.075 0.000 2.131 82 L HA -0.045 4.295 4.340 0.000 0.000 0.210 82 L C 1.757 178.704 176.870 0.129 0.000 1.092 82 L CA 1.371 56.277 54.840 0.110 0.000 0.759 82 L CB -0.904 41.245 42.059 0.151 0.000 0.903 82 L HN -0.086 nan 8.230 nan 0.000 0.435 83 V N 0.242 120.236 119.914 0.134 0.000 2.453 83 V HA -0.166 3.954 4.120 0.000 0.000 0.247 83 V C 2.632 178.725 176.094 -0.002 0.000 1.048 83 V CA 1.851 64.219 62.300 0.114 0.000 1.049 83 V CB -0.692 31.221 31.823 0.149 0.000 0.672 83 V HN 0.521 nan 8.190 nan 0.000 0.457 84 E N 0.150 120.352 120.200 0.002 0.000 2.077 84 E HA -0.232 4.118 4.350 0.000 0.000 0.193 84 E C 1.940 178.510 176.600 -0.049 0.000 0.989 84 E CA 1.501 57.883 56.400 -0.030 0.000 0.800 84 E CB -0.195 29.492 29.700 -0.021 0.000 0.746 84 E HN 0.592 nan 8.360 nan 0.000 0.452 85 D N 0.316 120.695 120.400 -0.034 0.000 2.117 85 D HA -0.159 4.481 4.640 0.000 0.000 0.197 85 D C 1.969 178.213 176.300 -0.094 0.000 0.987 85 D CA 0.943 54.917 54.000 -0.044 0.000 0.829 85 D CB -0.172 40.621 40.800 -0.011 0.000 0.961 85 D HN -0.050 nan 8.370 nan 0.000 0.460 86 R N 0.713 121.117 120.500 -0.161 0.000 2.073 86 R HA -0.056 4.285 4.340 0.000 0.000 0.234 86 R C 2.190 178.331 176.300 -0.266 0.000 1.134 86 R CA 1.287 57.184 56.100 -0.339 0.000 0.952 86 R CB -1.057 28.747 30.300 -0.827 0.000 0.850 86 R HN 0.175 nan 8.270 nan 0.000 0.433 87 C N -0.081 119.102 119.300 -0.196 0.000 2.429 87 C HA 0.015 4.475 4.460 0.000 0.000 0.277 87 C C 2.766 177.692 174.990 -0.106 0.000 1.262 87 C CA 0.805 59.743 59.018 -0.134 0.000 1.733 87 C CB -1.291 26.392 27.740 -0.095 0.000 2.010 87 C HN 0.673 nan 8.230 nan 0.000 0.483 88 A N 0.273 123.036 122.820 -0.095 0.000 1.902 88 A HA -0.177 4.143 4.320 0.000 0.000 0.217 88 A C 2.180 179.721 177.584 -0.072 0.000 1.181 88 A CA 2.468 54.459 52.037 -0.075 0.000 0.623 88 A CB -1.055 17.908 19.000 -0.062 0.000 0.818 88 A HN 0.576 nan 8.150 nan 0.000 0.443 89 T N 0.337 114.840 114.554 -0.084 0.000 2.788 89 T HA -0.051 4.299 4.350 0.000 0.000 0.268 89 T C 1.611 176.269 174.700 -0.071 0.000 1.044 89 T CA 1.514 63.570 62.100 -0.073 0.000 1.139 89 T CB -0.271 68.547 68.868 -0.083 0.000 0.867 89 T HN 0.390 nan 8.240 nan 0.000 0.454 90 L N -0.225 120.945 121.223 -0.088 0.000 2.477 90 L HA 0.330 4.670 4.340 0.000 0.000 0.220 90 L C 1.869 178.702 176.870 -0.061 0.000 1.106 90 L CA 0.382 55.177 54.840 -0.075 0.000 0.851 90 L CB -0.192 41.814 42.059 -0.088 0.000 0.994 90 L HN 0.468 nan 8.230 nan 0.000 0.462 91 G N 1.249 110.012 108.800 -0.062 0.000 2.132 91 G HA2 -0.246 3.714 3.960 0.000 0.000 0.228 91 G HA3 -0.246 3.714 3.960 0.000 0.000 0.228 91 G C 0.082 174.953 174.900 -0.047 0.000 1.000 91 G CA -0.384 44.684 45.100 -0.053 0.000 0.693 91 G HN 0.236 nan 8.290 nan 0.000 0.515 92 I N 1.652 122.191 120.570 -0.052 0.000 2.416 92 I HA 0.320 4.490 4.170 0.000 0.000 0.288 92 I C 1.740 177.814 176.117 -0.073 0.000 1.051 92 I CA 0.607 61.889 61.300 -0.031 0.000 1.375 92 I CB 1.308 39.293 38.000 -0.025 0.000 1.407 92 I HN 0.269 nan 8.210 nan 0.000 0.516 93 T N 0.193 114.681 114.554 -0.111 0.000 3.023 93 T HA 0.159 4.509 4.350 0.000 0.000 0.253 93 T C 0.344 174.772 174.700 -0.453 0.000 1.038 93 T CA 0.016 61.940 62.100 -0.292 0.000 0.962 93 T CB -0.197 68.446 68.868 -0.374 0.000 1.018 93 T HN 0.516 nan 8.240 nan 0.000 0.521 94 H N 1.169 120.207 119.070 -0.052 0.000 2.691 94 H HA 0.680 5.236 4.556 -0.000 0.000 0.281 94 H C -1.120 174.160 175.328 -0.081 0.000 1.121 94 H CA -0.819 55.190 56.048 -0.065 0.000 1.254 94 H CB 0.976 30.776 29.762 0.062 0.000 1.390 94 H HN 0.129 nan 8.280 nan 0.000 0.491 95 L N 3.570 124.677 121.223 -0.193 0.000 2.381 95 L HA 0.463 4.803 4.340 0.000 0.000 0.274 95 L C -1.831 174.836 176.870 -0.339 0.000 0.988 95 L CA -0.823 53.937 54.840 -0.133 0.000 0.824 95 L CB 0.706 42.713 42.059 -0.087 0.000 1.263 95 L HN 0.423 nan 8.230 nan 0.000 0.410 96 Y N 3.647 123.988 120.300 0.068 0.000 2.326 96 Y HA 0.615 5.165 4.550 -0.000 0.000 0.329 96 Y C -0.077 175.861 175.900 0.064 0.000 0.973 96 Y CA -0.543 57.597 58.100 0.066 0.000 1.162 96 Y CB 1.674 40.183 38.460 0.081 0.000 1.147 96 Y HN 0.536 nan 8.280 nan 0.000 0.456 97 Q N 0.632 120.528 119.800 0.161 0.000 2.359 97 Q HA 0.552 4.892 4.340 0.000 0.000 0.275 97 Q C 0.570 176.636 176.000 0.109 0.000 1.082 97 Q CA -0.601 55.274 55.803 0.120 0.000 0.849 97 Q CB 2.245 31.030 28.738 0.078 0.000 1.377 97 Q HN 0.974 nan 8.270 nan 0.000 0.452 98 G N 1.211 110.064 108.800 0.088 0.000 2.179 98 G HA2 -0.302 3.659 3.960 0.000 0.000 0.257 98 G HA3 -0.302 3.659 3.960 0.000 0.000 0.257 98 G C -0.090 174.856 174.900 0.076 0.000 1.010 98 G CA 0.700 45.843 45.100 0.072 0.000 0.736 98 G HN 0.403 nan 8.290 nan 0.000 0.513 99 Q N 0.151 120.005 119.800 0.091 0.000 2.431 99 Q HA 0.736 5.076 4.340 0.000 0.000 0.249 99 Q C 1.144 177.182 176.000 0.064 0.000 1.025 99 Q CA 0.204 56.057 55.803 0.083 0.000 0.835 99 Q CB 1.080 29.884 28.738 0.109 0.000 1.207 99 Q HN 0.092 nan 8.270 nan 0.000 0.490 100 S N 2.722 118.450 115.700 0.045 0.000 2.421 100 S HA 0.055 4.525 4.470 0.000 0.000 0.224 100 S C 0.476 175.088 174.600 0.020 0.000 1.035 100 S CA 0.092 58.312 58.200 0.033 0.000 0.953 100 S CB 0.129 63.344 63.200 0.025 0.000 0.810 100 S HN 0.642 nan 8.310 nan 0.000 0.497 101 N N 2.262 120.972 118.700 0.016 0.000 2.555 101 N HA 0.142 4.882 4.740 0.000 0.000 0.244 101 N C 0.449 175.959 175.510 0.001 0.000 1.114 101 N CA 0.091 53.142 53.050 0.002 0.000 0.963 101 N CB 0.306 38.794 38.487 0.003 0.000 1.276 101 N HN 0.163 nan 8.380 nan 0.000 0.510 102 K N 2.371 122.764 120.400 -0.011 0.000 2.432 102 K HA 0.042 4.362 4.320 0.000 0.000 0.196 102 K C 1.301 177.896 176.600 -0.007 0.000 1.038 102 K CA 0.484 56.768 56.287 -0.006 0.000 0.986 102 K CB 0.266 32.761 32.500 -0.008 0.000 0.782 102 K HN 0.491 nan 8.250 nan 0.000 0.485 103 L N 0.789 122.002 121.223 -0.017 0.000 2.131 103 L HA -0.169 4.171 4.340 0.000 0.000 0.210 103 L C 2.159 179.068 176.870 0.065 0.000 1.092 103 L CA 1.042 55.908 54.840 0.045 0.000 0.759 103 L CB -0.424 41.638 42.059 0.006 0.000 0.903 103 L HN 0.139 nan 8.230 nan 0.000 0.435 104 I N -0.022 120.552 120.570 0.007 0.000 2.142 104 I HA -0.304 3.866 4.170 0.000 0.000 0.240 104 I C 2.794 178.861 176.117 -0.083 0.000 1.078 104 I CA 1.418 62.706 61.300 -0.020 0.000 1.343 104 I CB -0.561 37.435 38.000 -0.008 0.000 1.046 104 I HN 0.189 nan 8.210 nan 0.000 0.405 105 A N 0.292 123.018 122.820 -0.156 0.000 1.969 105 A HA -0.225 4.095 4.320 0.000 0.000 0.218 105 A C 2.288 179.631 177.584 -0.401 0.000 1.169 105 A CA 1.252 52.989 52.037 -0.500 0.000 0.635 105 A CB -0.985 17.624 19.000 -0.652 0.000 0.810 105 A HN 0.504 nan 8.150 nan 0.000 0.445 106 F N 0.927 120.717 119.950 -0.267 0.000 2.134 106 F HA -0.162 4.365 4.527 0.000 0.000 0.299 106 F C 2.499 178.220 175.800 -0.131 0.000 1.097 106 F CA 1.825 59.727 58.000 -0.163 0.000 1.264 106 F CB -0.044 38.889 39.000 -0.112 0.000 1.001 106 F HN 0.205 nan 8.300 nan 0.000 0.479 107 S N -0.208 115.350 115.700 -0.236 0.000 2.383 107 S HA -0.234 4.236 4.470 0.000 0.000 0.227 107 S C 1.526 175.988 174.600 -0.229 0.000 1.026 107 S CA 1.537 59.566 58.200 -0.284 0.000 0.981 107 S CB -0.504 62.623 63.200 -0.121 0.000 0.818 107 S HN 0.556 nan 8.310 nan 0.000 0.472 108 D N 1.116 121.415 120.400 -0.169 0.000 2.144 108 D HA -0.035 4.605 4.640 0.000 0.000 0.199 108 D C 1.819 178.082 176.300 -0.062 0.000 0.984 108 D CA 0.805 54.757 54.000 -0.081 0.000 0.834 108 D CB -0.147 40.643 40.800 -0.016 0.000 0.955 108 D HN 0.266 nan 8.370 nan 0.000 0.465 109 L N -0.160 120.983 121.223 -0.132 0.000 2.056 109 L HA -0.106 4.234 4.340 0.000 0.000 0.207 109 L C 2.432 179.203 176.870 -0.164 0.000 1.078 109 L CA 0.659 55.444 54.840 -0.092 0.000 0.749 109 L CB -0.262 41.744 42.059 -0.089 0.000 0.901 109 L HN 0.188 nan 8.230 nan 0.000 0.433 110 L N -0.320 120.728 121.223 -0.292 0.000 2.131 110 L HA -0.200 4.140 4.340 0.000 0.000 0.210 110 L C 3.073 179.844 176.870 -0.164 0.000 1.092 110 L CA 1.501 56.176 54.840 -0.275 0.000 0.759 110 L CB -1.105 40.700 42.059 -0.423 0.000 0.903 110 L HN 0.377 nan 8.230 nan 0.000 0.435 111 E N 0.998 121.116 120.200 -0.136 0.000 2.046 111 E HA -0.195 4.155 4.350 0.000 0.000 0.190 111 E C 2.149 178.724 176.600 -0.042 0.000 0.982 111 E CA 1.201 57.555 56.400 -0.077 0.000 0.800 111 E CB -0.329 29.335 29.700 -0.061 0.000 0.756 111 E HN 0.471 nan 8.360 nan 0.000 0.449 112 K N -0.522 119.866 120.400 -0.021 0.000 2.026 112 K HA 0.091 4.411 4.320 0.000 0.000 0.208 112 K C 2.180 178.781 176.600 0.002 0.000 1.048 112 K CA 1.365 57.662 56.287 0.017 0.000 0.929 112 K CB -0.135 32.413 32.500 0.079 0.000 0.713 112 K HN 0.280 nan 8.250 nan 0.000 0.439 113 L N 0.289 121.490 121.223 -0.037 0.000 2.591 113 L HA 0.164 4.504 4.340 0.000 0.000 0.228 113 L C 0.339 177.181 176.870 -0.046 0.000 1.133 113 L CA -0.180 54.631 54.840 -0.049 0.000 0.880 113 L CB -0.010 41.984 42.059 -0.108 0.000 1.033 113 L HN 0.160 nan 8.230 nan 0.000 0.450 114 A N 1.343 124.133 122.820 -0.050 0.000 2.466 114 A HA -0.245 4.075 4.320 0.000 0.000 0.295 114 A C -0.074 177.479 177.584 -0.051 0.000 1.465 114 A CA 0.793 52.801 52.037 -0.048 0.000 0.744 114 A CB -1.955 17.026 19.000 -0.030 0.000 1.098 114 A HN 0.442 nan 8.150 nan 0.000 0.402 115 I N -0.264 120.264 120.570 -0.070 0.000 2.545 115 I HA 0.690 4.860 4.170 0.000 0.000 0.292 115 I C 0.457 176.533 176.117 -0.068 0.000 1.040 115 I CA -0.405 60.859 61.300 -0.060 0.000 1.068 115 I CB 1.790 39.755 38.000 -0.059 0.000 1.251 115 I HN 0.790 nan 8.210 nan 0.000 0.424 116 A N 8.842 131.638 122.820 -0.041 0.000 2.407 116 A HA 0.455 4.775 4.320 0.000 0.000 0.248 116 A C -1.800 175.781 177.584 -0.006 0.000 1.082 116 A CA -1.165 50.854 52.037 -0.030 0.000 0.785 116 A CB -0.158 18.833 19.000 -0.015 0.000 1.020 116 A HN 0.665 nan 8.150 nan 0.000 0.489 117 P HA -0.219 nan 4.420 nan 0.000 0.218 117 P C 0.971 178.324 177.300 0.088 0.000 1.148 117 P CA 1.563 64.727 63.100 0.106 0.000 0.822 117 P CB 0.061 31.846 31.700 0.143 0.000 0.784 118 E N -0.315 119.912 120.200 0.046 0.000 2.418 118 E HA -0.113 4.237 4.350 0.000 0.000 0.197 118 E C 0.750 177.370 176.600 0.032 0.000 1.026 118 E CA 0.693 57.114 56.400 0.034 0.000 0.862 118 E CB -0.850 28.862 29.700 0.021 0.000 0.799 118 E HN 0.258 nan 8.360 nan 0.000 0.518 119 N N 0.920 119.639 118.700 0.032 0.000 2.270 119 N HA 0.103 4.843 4.740 0.000 0.000 0.198 119 N C -0.428 175.106 175.510 0.039 0.000 1.117 119 N CA 0.070 53.135 53.050 0.025 0.000 0.845 119 N CB 1.318 39.811 38.487 0.010 0.000 0.980 119 N HN -0.009 nan 8.380 nan 0.000 0.486 120 V N 0.730 120.685 119.914 0.070 0.000 2.513 120 V HA 0.734 4.854 4.120 0.000 0.000 0.299 120 V C -0.024 176.130 176.094 0.100 0.000 1.035 120 V CA -1.141 61.222 62.300 0.105 0.000 0.889 120 V CB 1.661 33.606 31.823 0.203 0.000 0.988 120 V HN 0.096 nan 8.190 nan 0.000 0.440 121 A N 3.865 126.741 122.820 0.093 0.000 2.350 121 A HA 0.825 5.145 4.320 0.000 0.000 0.324 121 A C -1.562 176.098 177.584 0.126 0.000 1.118 121 A CA -0.547 51.546 52.037 0.094 0.000 0.783 121 A CB 1.142 20.175 19.000 0.056 0.000 1.236 121 A HN 0.858 nan 8.150 nan 0.000 0.457 122 Y N 1.678 121.984 120.300 0.009 0.000 2.391 122 Y HA 0.538 5.087 4.550 -0.000 0.000 0.341 122 Y C -0.955 174.964 175.900 0.031 0.000 0.965 122 Y CA -0.625 57.475 58.100 0.000 0.000 1.067 122 Y CB 2.087 40.503 38.460 -0.073 0.000 1.199 122 Y HN 0.470 nan 8.280 nan 0.000 0.450 123 V N 6.173 126.027 119.914 -0.100 0.000 2.334 123 V HA 0.714 4.834 4.120 0.000 0.000 0.281 123 V C 0.259 176.398 176.094 0.076 0.000 1.016 123 V CA -0.212 62.111 62.300 0.038 0.000 0.832 123 V CB 0.732 32.548 31.823 -0.011 0.000 0.999 123 V HN 0.936 nan 8.190 nan 0.000 0.439 124 G N 2.536 111.505 108.800 0.281 0.000 2.788 124 G HA2 0.665 4.625 3.960 0.000 0.000 0.293 124 G HA3 0.665 4.625 3.960 0.000 0.000 0.293 124 G C -0.148 174.855 174.900 0.172 0.000 1.305 124 G CA 0.064 45.345 45.100 0.301 0.000 1.005 124 G HN 0.629 nan 8.290 nan 0.000 0.496 125 D N -1.824 118.663 120.400 0.146 0.000 2.490 125 D HA 0.123 4.763 4.640 0.000 0.000 0.246 125 D C -0.704 175.659 176.300 0.104 0.000 1.196 125 D CA 0.072 54.134 54.000 0.103 0.000 0.812 125 D CB 1.107 41.953 40.800 0.077 0.000 1.191 125 D HN 0.234 nan 8.370 nan 0.000 0.531 126 D N -0.134 120.326 120.400 0.100 0.000 2.610 126 D HA 0.333 4.973 4.640 0.000 0.000 0.271 126 D C 1.340 177.660 176.300 0.034 0.000 1.174 126 D CA -0.659 53.375 54.000 0.056 0.000 0.949 126 D CB 2.065 42.883 40.800 0.030 0.000 1.430 126 D HN -0.168 nan 8.370 nan 0.000 0.467 127 L N 0.997 122.191 121.223 -0.049 0.000 2.191 127 L HA -0.080 4.260 4.340 0.000 0.000 0.212 127 L C 2.222 179.113 176.870 0.036 0.000 1.103 127 L CA 0.578 55.403 54.840 -0.026 0.000 0.769 127 L CB -0.249 41.739 42.059 -0.118 0.000 0.908 127 L HN 0.433 nan 8.230 nan 0.000 0.438 128 I N 0.010 120.588 120.570 0.013 0.000 2.756 128 I HA -0.244 3.926 4.170 0.000 0.000 0.262 128 I C 1.766 177.886 176.117 0.004 0.000 1.225 128 I CA 1.459 62.767 61.300 0.013 0.000 1.472 128 I CB -0.322 37.686 38.000 0.013 0.000 1.094 128 I HN 0.201 nan 8.210 nan 0.000 0.454 129 D N -0.767 119.651 120.400 0.030 0.000 2.323 129 D HA -0.174 4.466 4.640 0.000 0.000 0.209 129 D C 1.764 177.957 176.300 -0.178 0.000 0.973 129 D CA 0.437 54.404 54.000 -0.055 0.000 0.874 129 D CB -0.318 40.560 40.800 0.131 0.000 0.930 129 D HN 0.568 nan 8.370 nan 0.000 0.521 130 W N 2.185 123.365 121.300 -0.200 0.000 2.358 130 W HA -0.101 4.559 4.660 -0.000 0.000 0.303 130 W C -1.256 175.119 176.519 -0.239 0.000 1.208 130 W CA 0.838 58.064 57.345 -0.197 0.000 1.274 130 W CB -0.914 28.475 29.460 -0.119 0.000 1.138 130 W HN 0.005 nan 8.180 nan 0.000 0.515 131 P HA -0.213 nan 4.420 nan 0.000 0.216 131 P C 1.735 178.669 177.300 -0.611 0.000 1.150 131 P CA 2.079 64.910 63.100 -0.448 0.000 0.843 131 P CB -0.246 31.320 31.700 -0.224 0.000 0.787 132 V N -1.513 117.989 119.914 -0.687 0.000 2.407 132 V HA -0.168 3.952 4.120 0.000 0.000 0.245 132 V C 2.374 177.868 176.094 -1.001 0.000 1.041 132 V CA 1.597 63.321 62.300 -0.960 0.000 1.040 132 V CB -1.110 30.076 31.823 -1.061 0.000 0.671 132 V HN 0.079 nan 8.190 nan 0.000 0.455 133 M N -0.203 118.832 119.600 -0.942 0.000 2.213 133 M HA -0.213 4.267 4.480 0.000 0.000 0.263 133 M C 2.212 178.004 176.300 -0.847 0.000 1.062 133 M CA 1.744 56.619 55.300 -0.707 0.000 1.105 133 M CB -0.399 32.000 32.600 -0.335 0.000 1.385 133 M HN 0.383 nan 8.290 nan 0.000 0.417 134 E N 0.604 120.021 120.200 -1.305 0.000 2.204 134 E HA -0.189 4.161 4.350 0.000 0.000 0.195 134 E C 1.516 177.808 176.600 -0.514 0.000 0.990 134 E CA 1.068 56.802 56.400 -1.110 0.000 0.821 134 E CB 0.221 29.255 29.700 -1.111 0.000 0.750 134 E HN 0.469 nan 8.360 nan 0.000 0.477 135 K N 0.160 120.280 120.400 -0.466 0.000 2.323 135 K HA 0.055 4.375 4.320 0.000 0.000 0.197 135 K C 0.772 177.301 176.600 -0.118 0.000 1.043 135 K CA 0.301 56.446 56.287 -0.237 0.000 0.997 135 K CB 0.851 33.245 32.500 -0.176 0.000 0.807 135 K HN 0.033 nan 8.250 nan 0.000 0.497 136 V N -1.770 118.039 119.914 -0.175 0.000 3.133 136 V HA 0.300 4.420 4.120 0.000 0.000 0.305 136 V C 1.360 177.452 176.094 -0.004 0.000 1.084 136 V CA -0.135 62.146 62.300 -0.032 0.000 1.089 136 V CB 1.091 32.902 31.823 -0.021 0.000 1.073 136 V HN 0.185 nan 8.190 nan 0.000 0.477 137 G N 1.050 109.871 108.800 0.036 0.000 2.408 137 G HA2 0.024 3.985 3.960 0.000 0.000 0.217 137 G HA3 0.024 3.985 3.960 0.000 0.000 0.217 137 G C 0.332 175.255 174.900 0.038 0.000 1.150 137 G CA 0.945 46.065 45.100 0.032 0.000 0.776 137 G HN 0.748 nan 8.290 nan 0.000 0.542 138 L N 1.879 123.132 121.223 0.050 0.000 2.442 138 L HA 0.489 4.829 4.340 0.000 0.000 0.261 138 L C -0.003 176.926 176.870 0.098 0.000 1.000 138 L CA -0.886 53.995 54.840 0.068 0.000 0.882 138 L CB 1.648 43.737 42.059 0.051 0.000 1.207 138 L HN 0.055 nan 8.230 nan 0.000 0.443 139 S N 3.515 119.282 115.700 0.113 0.000 2.513 139 S HA 0.789 5.259 4.470 0.000 0.000 0.276 139 S C -0.305 174.416 174.600 0.203 0.000 1.254 139 S CA -0.640 57.654 58.200 0.156 0.000 1.053 139 S CB 1.417 64.718 63.200 0.170 0.000 0.958 139 S HN 0.345 nan 8.310 nan 0.000 0.491 140 V N 2.255 122.299 119.914 0.217 0.000 2.531 140 V HA 0.773 4.893 4.120 0.000 0.000 0.301 140 V C 0.143 176.342 176.094 0.174 0.000 1.034 140 V CA -0.735 61.690 62.300 0.208 0.000 0.865 140 V CB 1.415 33.365 31.823 0.212 0.000 0.995 140 V HN 1.184 nan 8.190 nan 0.000 0.424 141 A N 4.164 127.050 122.820 0.110 0.000 2.317 141 A HA 0.851 5.171 4.320 0.000 0.000 0.327 141 A C -0.098 177.493 177.584 0.012 0.000 1.178 141 A CA -0.570 51.510 52.037 0.072 0.000 0.817 141 A CB 1.504 20.532 19.000 0.046 0.000 1.189 141 A HN 1.390 nan 8.150 nan 0.000 0.489 142 V N 0.507 120.434 119.914 0.021 0.000 3.051 142 V HA 0.484 4.604 4.120 0.000 0.000 0.306 142 V C 1.456 177.528 176.094 -0.036 0.000 1.083 142 V CA 0.282 62.577 62.300 -0.009 0.000 1.104 142 V CB 0.175 32.005 31.823 0.011 0.000 1.027 142 V HN 1.502 nan 8.190 nan 0.000 0.483 143 A N 2.574 125.361 122.820 -0.055 0.000 1.927 143 A HA -0.197 4.123 4.320 0.000 0.000 0.220 143 A C 1.463 179.020 177.584 -0.044 0.000 1.185 143 A CA 2.124 54.124 52.037 -0.061 0.000 0.639 143 A CB -0.860 18.109 19.000 -0.051 0.000 0.820 143 A HN 1.226 nan 8.150 nan 0.000 0.451 144 D N -0.821 119.563 120.400 -0.028 0.000 2.738 144 D HA 0.516 5.156 4.640 0.000 0.000 0.246 144 D C 0.338 176.631 176.300 -0.011 0.000 1.270 144 D CA 0.266 54.251 54.000 -0.025 0.000 0.833 144 D CB -0.666 40.123 40.800 -0.019 0.000 1.040 144 D HN 0.414 nan 8.370 nan 0.000 0.487 145 A N 0.465 123.284 122.820 -0.002 0.000 2.366 145 A HA 0.102 4.422 4.320 0.000 0.000 0.250 145 A C 0.455 178.058 177.584 0.031 0.000 1.099 145 A CA -0.371 51.686 52.037 0.032 0.000 0.794 145 A CB -0.030 18.996 19.000 0.042 0.000 1.056 145 A HN 0.533 nan 8.150 nan 0.000 0.499 146 H N 0.810 119.870 119.070 -0.016 0.000 3.034 146 H HA 0.026 4.581 4.556 -0.001 0.000 0.324 146 H C -1.661 173.641 175.328 -0.044 0.000 1.015 146 H CA -0.799 55.233 56.048 -0.027 0.000 1.429 146 H CB 0.748 30.497 29.762 -0.023 0.000 1.429 146 H HN 0.217 nan 8.280 nan 0.000 0.585 147 P HA -0.147 nan 4.420 nan 0.000 0.220 147 P C 1.500 178.765 177.300 -0.058 0.000 1.144 147 P CA 1.098 64.076 63.100 -0.204 0.000 0.800 147 P CB 0.171 31.698 31.700 -0.287 0.000 0.772 148 L N -2.389 118.920 121.223 0.143 0.000 2.446 148 L HA 0.001 4.341 4.340 0.000 0.000 0.219 148 L C 2.062 178.904 176.870 -0.047 0.000 1.116 148 L CA 0.329 55.218 54.840 0.082 0.000 0.844 148 L CB -0.361 41.782 42.059 0.140 0.000 0.970 148 L HN 0.008 nan 8.230 nan 0.000 0.457 149 L N -0.249 120.974 121.223 0.000 0.000 2.202 149 L HA 0.001 4.341 4.340 0.000 0.000 0.205 149 L C 2.218 179.024 176.870 -0.107 0.000 1.083 149 L CA 1.296 56.081 54.840 -0.091 0.000 0.790 149 L CB -0.062 42.006 42.059 0.016 0.000 0.942 149 L HN 0.039 nan 8.230 nan 0.000 0.452 150 I N 0.702 121.235 120.570 -0.061 0.000 2.113 150 I HA -0.266 3.904 4.170 0.000 0.000 0.242 150 I C -0.467 175.598 176.117 -0.086 0.000 1.064 150 I CA 1.564 62.825 61.300 -0.064 0.000 1.320 150 I CB -1.532 36.429 38.000 -0.064 0.000 1.028 150 I HN 0.300 nan 8.210 nan 0.000 0.406 151 P HA -0.036 nan 4.420 nan 0.000 0.237 151 P C 1.105 178.323 177.300 -0.138 0.000 1.178 151 P CA 1.009 64.045 63.100 -0.107 0.000 0.766 151 P CB -0.012 31.625 31.700 -0.105 0.000 0.876 152 R N -0.650 119.711 120.500 -0.232 0.000 2.189 152 R HA 0.306 4.646 4.340 0.000 0.000 0.203 152 R C 1.044 177.311 176.300 -0.056 0.000 1.012 152 R CA 0.064 55.940 56.100 -0.372 0.000 1.015 152 R CB -0.132 29.500 30.300 -1.112 0.000 0.938 152 R HN 0.097 nan 8.270 nan 0.000 0.472 153 A N 1.388 124.232 122.820 0.041 0.000 2.332 153 A HA 0.066 4.386 4.320 0.000 0.000 0.258 153 A C 0.288 177.962 177.584 0.149 0.000 1.087 153 A CA -0.419 51.730 52.037 0.188 0.000 0.802 153 A CB 0.408 19.500 19.000 0.154 0.000 1.042 153 A HN 0.069 nan 8.150 nan 0.000 0.489 154 D N -1.028 119.481 120.400 0.182 0.000 2.178 154 D HA -0.049 4.591 4.640 0.000 0.000 0.202 154 D C -0.324 176.103 176.300 0.212 0.000 0.974 154 D CA 2.017 56.116 54.000 0.165 0.000 0.841 154 D CB 0.031 40.922 40.800 0.151 0.000 0.953 154 D HN 0.528 nan 8.370 nan 0.000 0.478 155 Y N 0.082 120.416 120.300 0.056 0.000 2.470 155 Y HA 0.353 4.903 4.550 0.000 0.000 0.341 155 Y C -1.418 174.501 175.900 0.033 0.000 1.021 155 Y CA -0.951 57.172 58.100 0.038 0.000 1.025 155 Y CB 1.643 40.122 38.460 0.031 0.000 1.266 155 Y HN -0.401 nan 8.280 nan 0.000 0.448 156 V N 5.256 124.794 119.914 -0.626 0.000 2.384 156 V HA 0.338 4.458 4.120 0.000 0.000 0.287 156 V C 0.052 175.630 176.094 -0.860 0.000 1.020 156 V CA -0.600 61.391 62.300 -0.515 0.000 0.850 156 V CB 1.460 33.113 31.823 -0.283 0.000 0.987 156 V HN 0.893 nan 8.190 nan 0.000 0.436 157 T N 2.563 116.831 114.554 -0.477 0.000 2.903 157 T HA 0.179 4.529 4.350 0.000 0.000 0.314 157 T C 1.025 175.598 174.700 -0.212 0.000 1.078 157 T CA -0.160 61.764 62.100 -0.293 0.000 1.114 157 T CB 0.932 69.743 68.868 -0.094 0.000 0.987 157 T HN 0.521 nan 8.240 nan 0.000 0.548 158 R N 0.710 121.138 120.500 -0.120 0.000 2.119 158 R HA 0.268 4.608 4.340 0.000 0.000 0.222 158 R C 0.590 176.882 176.300 -0.013 0.000 1.088 158 R CA 0.607 56.688 56.100 -0.033 0.000 0.984 158 R CB -0.165 30.182 30.300 0.077 0.000 0.884 158 R HN 0.625 nan 8.270 nan 0.000 0.447 159 I N 0.892 121.443 120.570 -0.031 0.000 2.396 159 I HA 0.294 4.464 4.170 0.000 0.000 0.292 159 I C 0.556 176.666 176.117 -0.013 0.000 0.999 159 I CA -1.371 59.928 61.300 -0.001 0.000 1.310 159 I CB 0.831 38.836 38.000 0.009 0.000 1.404 159 I HN 0.049 nan 8.210 nan 0.000 0.496 160 A N 4.468 127.290 122.820 0.002 0.000 2.366 160 A HA 0.533 4.853 4.320 0.000 0.000 0.249 160 A C 0.836 178.425 177.584 0.008 0.000 1.084 160 A CA -0.045 51.992 52.037 0.000 0.000 0.794 160 A CB -0.094 18.907 19.000 0.003 0.000 1.034 160 A HN 0.916 nan 8.150 nan 0.000 0.491 161 G N -0.845 107.961 108.800 0.009 0.000 2.353 161 G HA2 0.489 4.449 3.960 0.000 0.000 0.239 161 G HA3 0.489 4.449 3.960 0.000 0.000 0.239 161 G C 1.242 176.154 174.900 0.020 0.000 1.295 161 G CA 0.505 45.616 45.100 0.018 0.000 0.884 161 G HN 2.336 nan 8.290 nan 0.000 0.537 162 G N 1.741 110.560 108.800 0.032 0.000 2.189 162 G HA2 -0.278 3.682 3.960 0.000 0.000 0.267 162 G HA3 -0.278 3.682 3.960 0.000 0.000 0.267 162 G C 1.257 176.183 174.900 0.043 0.000 0.975 162 G CA 0.656 45.777 45.100 0.035 0.000 0.644 162 G HN 0.714 nan 8.290 nan 0.000 0.537 163 R N -0.473 120.052 120.500 0.042 0.000 2.446 163 R HA 0.390 4.730 4.340 0.000 0.000 0.254 163 R C 1.612 177.947 176.300 0.058 0.000 0.918 163 R CA 1.002 57.130 56.100 0.046 0.000 1.069 163 R CB 0.897 31.220 30.300 0.037 0.000 1.194 163 R HN 1.269 nan 8.270 nan 0.000 0.534 164 G N 0.034 108.869 108.800 0.058 0.000 2.240 164 G HA2 -0.163 3.797 3.960 0.000 0.000 0.181 164 G HA3 -0.163 3.797 3.960 0.000 0.000 0.181 164 G C 0.783 175.697 174.900 0.023 0.000 1.028 164 G CA 0.089 45.229 45.100 0.066 0.000 0.760 164 G HN 0.258 nan 8.290 nan 0.000 0.508 165 A N -0.156 122.669 122.820 0.008 0.000 1.969 165 A HA 0.309 4.629 4.320 0.000 0.000 0.218 165 A C 2.481 180.054 177.584 -0.017 0.000 1.169 165 A CA 2.431 54.453 52.037 -0.026 0.000 0.635 165 A CB -0.263 18.734 19.000 -0.005 0.000 0.810 165 A HN 0.995 nan 8.150 nan 0.000 0.445 166 V N -0.045 119.880 119.914 0.019 0.000 2.379 166 V HA -0.190 3.930 4.120 0.000 0.000 0.245 166 V C 2.637 178.750 176.094 0.032 0.000 1.044 166 V CA 2.180 64.497 62.300 0.028 0.000 1.036 166 V CB -0.739 31.112 31.823 0.047 0.000 0.664 166 V HN 0.660 nan 8.190 nan 0.000 0.453 167 R N 1.051 121.584 120.500 0.054 0.000 2.091 167 R HA -0.219 4.121 4.340 0.000 0.000 0.238 167 R C 2.207 178.543 176.300 0.061 0.000 1.136 167 R CA 2.311 58.468 56.100 0.095 0.000 0.959 167 R CB -0.703 29.682 30.300 0.142 0.000 0.856 167 R HN 0.653 nan 8.270 nan 0.000 0.437 168 E N -0.573 119.568 120.200 -0.097 0.000 2.058 168 E HA -0.174 4.176 4.350 0.000 0.000 0.194 168 E C 1.721 178.224 176.600 -0.163 0.000 0.997 168 E CA 1.876 58.020 56.400 -0.427 0.000 0.801 168 E CB 0.008 29.237 29.700 -0.785 0.000 0.746 168 E HN 0.248 nan 8.360 nan 0.000 0.450 169 V N 0.516 120.392 119.914 -0.064 0.000 2.307 169 V HA -0.318 3.802 4.120 0.000 0.000 0.245 169 V C 2.618 178.708 176.094 -0.007 0.000 1.045 169 V CA 1.646 63.933 62.300 -0.021 0.000 1.024 169 V CB -0.554 31.279 31.823 0.017 0.000 0.651 169 V HN 0.546 nan 8.190 nan 0.000 0.449 170 C N 0.290 119.603 119.300 0.021 0.000 2.401 170 C HA -0.199 4.261 4.460 0.000 0.000 0.276 170 C C 2.549 177.574 174.990 0.059 0.000 1.233 170 C CA 1.173 60.215 59.018 0.040 0.000 1.753 170 C CB -1.122 26.655 27.740 0.061 0.000 2.029 170 C HN 0.604 nan 8.230 nan 0.000 0.478 171 D N 0.329 120.787 120.400 0.097 0.000 2.144 171 D HA -0.102 4.538 4.640 0.000 0.000 0.199 171 D C 1.895 178.247 176.300 0.087 0.000 0.984 171 D CA 0.855 54.938 54.000 0.138 0.000 0.834 171 D CB -0.535 40.434 40.800 0.281 0.000 0.955 171 D HN 0.383 nan 8.370 nan 0.000 0.465 172 L N 0.548 121.792 121.223 0.035 0.000 2.027 172 L HA -0.090 4.250 4.340 0.000 0.000 0.206 172 L C 2.141 178.991 176.870 -0.033 0.000 1.074 172 L CA 1.365 56.185 54.840 -0.033 0.000 0.745 172 L CB -0.502 41.459 42.059 -0.163 0.000 0.898 172 L HN -0.010 nan 8.230 nan 0.000 0.433 173 L N -1.227 119.981 121.223 -0.024 0.000 2.017 173 L HA -0.234 4.106 4.340 0.000 0.000 0.208 173 L C 2.541 179.411 176.870 0.000 0.000 1.073 173 L CA 1.364 56.196 54.840 -0.015 0.000 0.745 173 L CB -0.742 41.313 42.059 -0.007 0.000 0.894 173 L HN 0.295 nan 8.230 nan 0.000 0.432 174 L N -0.612 120.620 121.223 0.015 0.000 2.046 174 L HA -0.235 4.105 4.340 0.000 0.000 0.208 174 L C 2.598 179.480 176.870 0.020 0.000 1.077 174 L CA 0.882 55.735 54.840 0.021 0.000 0.747 174 L CB -0.519 41.562 42.059 0.037 0.000 0.896 174 L HN 0.232 nan 8.230 nan 0.000 0.432 175 L N 0.275 121.512 121.223 0.024 0.000 2.046 175 L HA -0.150 4.190 4.340 0.000 0.000 0.208 175 L C 2.616 179.490 176.870 0.008 0.000 1.077 175 L CA 1.979 56.831 54.840 0.020 0.000 0.747 175 L CB -0.632 41.443 42.059 0.027 0.000 0.896 175 L HN 0.149 nan 8.230 nan 0.000 0.432 176 A N -1.346 121.472 122.820 -0.002 0.000 2.019 176 A HA -0.208 4.112 4.320 0.000 0.000 0.219 176 A C 2.080 179.663 177.584 -0.002 0.000 1.164 176 A CA 1.722 53.754 52.037 -0.008 0.000 0.644 176 A CB -0.453 18.535 19.000 -0.020 0.000 0.805 176 A HN 0.698 nan 8.150 nan 0.000 0.449 177 Q N -1.570 118.231 119.800 0.001 0.000 2.247 177 Q HA 0.304 4.644 4.340 0.000 0.000 0.204 177 Q C 0.794 176.797 176.000 0.005 0.000 0.872 177 Q CA 0.192 55.997 55.803 0.003 0.000 0.951 177 Q CB 0.355 29.094 28.738 0.002 0.000 1.099 177 Q HN 0.789 nan 8.270 nan 0.000 0.501 178 G N 2.022 110.826 108.800 0.007 0.000 2.273 178 G HA2 -0.316 3.644 3.960 0.000 0.000 0.280 178 G HA3 -0.316 3.644 3.960 0.000 0.000 0.280 178 G C 0.425 175.331 174.900 0.011 0.000 1.047 178 G CA 0.706 45.811 45.100 0.009 0.000 0.869 178 G HN 0.340 nan 8.290 nan 0.000 0.502 179 K N -1.281 119.127 120.400 0.014 0.000 2.438 179 K HA 0.347 4.667 4.320 0.000 0.000 0.206 179 K C 2.086 178.700 176.600 0.023 0.000 1.081 179 K CA -0.092 56.203 56.287 0.015 0.000 1.053 179 K CB 0.373 32.879 32.500 0.010 0.000 0.908 179 K HN 0.239 nan 8.250 nan 0.000 0.556 180 L N 1.966 123.206 121.223 0.030 0.000 2.017 180 L HA -0.155 4.185 4.340 0.000 0.000 0.208 180 L C 1.490 178.388 176.870 0.047 0.000 1.073 180 L CA 2.014 56.881 54.840 0.045 0.000 0.745 180 L CB -0.177 41.909 42.059 0.046 0.000 0.894 180 L HN 0.113 nan 8.230 nan 0.000 0.432 181 D N -0.384 120.037 120.400 0.034 0.000 2.149 181 D HA -0.148 4.492 4.640 0.000 0.000 0.198 181 D C 1.616 177.936 176.300 0.034 0.000 0.990 181 D CA 1.161 55.180 54.000 0.031 0.000 0.839 181 D CB 0.094 40.907 40.800 0.021 0.000 0.948 181 D HN 0.426 nan 8.370 nan 0.000 0.460 182 E N -0.092 120.125 120.200 0.028 0.000 2.476 182 E HA 0.236 4.586 4.350 0.000 0.000 0.196 182 E C 0.132 176.744 176.600 0.021 0.000 1.029 182 E CA -0.176 56.238 56.400 0.023 0.000 0.896 182 E CB 0.398 30.107 29.700 0.014 0.000 1.012 182 E HN 0.073 nan 8.360 nan 0.000 0.475 183 A N 1.993 124.831 122.820 0.029 0.000 2.520 183 A HA 0.163 4.483 4.320 0.000 0.000 0.245 183 A C 0.242 177.829 177.584 0.005 0.000 1.072 183 A CA 0.192 52.237 52.037 0.014 0.000 0.761 183 A CB 0.270 19.288 19.000 0.031 0.000 1.004 183 A HN -0.179 nan 8.150 nan 0.000 0.499 184 K N 1.919 122.286 120.400 -0.055 0.000 2.323 184 K HA 0.645 4.965 4.320 0.000 0.000 0.259 184 K C 0.086 176.532 176.600 -0.258 0.000 0.947 184 K CA -0.078 56.154 56.287 -0.091 0.000 0.819 184 K CB 2.019 34.491 32.500 -0.047 0.000 1.109 184 K HN 0.884 nan 8.250 nan 0.000 0.429 185 G N 1.405 109.906 108.800 -0.498 0.000 2.766 185 G HA2 0.556 4.516 3.960 0.000 0.000 0.288 185 G HA3 0.556 4.516 3.960 0.000 0.000 0.288 185 G C -1.487 173.120 174.900 -0.490 0.000 1.408 185 G CA -0.497 44.114 45.100 -0.816 0.000 0.852 185 G HN 0.323 nan 8.290 nan 0.000 0.487 186 Q N -0.317 119.311 119.800 -0.287 0.000 2.337 186 Q HA 0.560 4.900 4.340 0.000 0.000 0.270 186 Q C -0.289 175.834 176.000 0.206 0.000 1.043 186 Q CA -0.517 55.309 55.803 0.038 0.000 0.794 186 Q CB 2.170 30.908 28.738 0.000 0.000 1.281 186 Q HN 0.427 nan 8.270 nan 0.000 0.446 187 S N 3.537 119.423 115.700 0.310 0.000 3.065 187 S HA 0.409 4.879 4.470 0.000 0.000 0.311 187 S C -0.263 174.409 174.600 0.120 0.000 1.204 187 S CA -0.199 58.139 58.200 0.231 0.000 1.040 187 S CB -1.050 62.233 63.200 0.138 0.000 1.436 187 S HN 0.507 nan 8.310 nan 0.000 0.532 188 I N 0.000 120.630 120.570 0.100 0.000 2.984 188 I HA 0.000 4.170 4.170 0.000 0.000 0.288 188 I CA 0.000 61.333 61.300 0.054 0.000 1.566 188 I CB 0.000 38.015 38.000 0.026 0.000 1.214 188 I HN 0.000 nan 8.210 nan 0.000 0.494