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 2dys_1_D DATA FIRST_RESID 4 DATA SEQUENCE SVVKSEDYAL PSYVDRRDYP LPDVAHVKNL SASQKALKEK EKASWSSLSI DATA SEQUENCE DEKVELYRLK FKESFAEMNR STNEWKTVVG AAMFFIGFTA LLLIWEKHYV DATA SEQUENCE YGPIPHTFEE EWVAKQTKRM LDMKVAPIQG FSAKWDYDKN EWKK 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.586 174.600 -0.024 0.000 1.055 4 S CA 0.000 58.108 58.200 -0.153 0.000 1.107 4 S CB 0.000 63.100 63.200 -0.166 0.000 0.593 5 V N 4.146 124.044 119.914 -0.027 0.000 2.385 5 V HA 0.468 4.588 4.120 -0.000 0.000 0.269 5 V C -0.249 175.850 176.094 0.009 0.000 1.043 5 V CA -0.244 62.055 62.300 -0.001 0.000 0.906 5 V CB 1.029 32.847 31.823 -0.008 0.000 0.995 5 V HN 0.315 nan 8.190 nan 0.000 0.467 6 V N 6.135 126.066 119.914 0.028 0.000 2.567 6 V HA 0.480 4.600 4.120 -0.000 0.000 0.289 6 V C 0.204 176.314 176.094 0.028 0.000 1.049 6 V CA -0.861 61.459 62.300 0.034 0.000 0.969 6 V CB 1.461 33.318 31.823 0.056 0.000 0.995 6 V HN 0.821 nan 8.190 nan 0.000 0.471 7 K N 1.933 122.347 120.400 0.023 0.000 2.281 7 K HA 0.507 4.827 4.320 -0.000 0.000 0.242 7 K C 0.823 177.447 176.600 0.040 0.000 0.971 7 K CA -0.724 55.577 56.287 0.023 0.000 0.834 7 K CB 1.892 34.396 32.500 0.007 0.000 1.181 7 K HN 0.498 nan 8.250 nan 0.000 0.435 8 S N 1.521 117.254 115.700 0.054 0.000 2.356 8 S HA -0.153 4.317 4.470 -0.000 0.000 0.223 8 S C 1.359 176.053 174.600 0.156 0.000 1.032 8 S CA 1.548 59.808 58.200 0.100 0.000 1.005 8 S CB -0.136 63.117 63.200 0.087 0.000 0.867 8 S HN 0.751 nan 8.310 nan 0.000 0.449 9 E N 1.106 121.347 120.200 0.068 0.000 2.526 9 E HA -0.072 4.278 4.350 -0.000 0.000 0.198 9 E C -0.337 176.107 176.600 -0.260 0.000 1.091 9 E CA 0.561 56.935 56.400 -0.042 0.000 0.880 9 E CB -0.283 29.399 29.700 -0.031 0.000 0.873 9 E HN 0.333 nan 8.360 nan 0.000 0.527 10 D N 0.537 120.848 120.400 -0.149 0.000 2.368 10 D HA 0.006 4.646 4.640 -0.000 0.000 0.218 10 D C 1.123 177.339 176.300 -0.141 0.000 1.112 10 D CA -0.143 53.762 54.000 -0.159 0.000 0.834 10 D CB -0.302 40.465 40.800 -0.056 0.000 0.953 10 D HN 0.380 nan 8.370 nan 0.000 0.505 11 Y N 0.149 120.453 120.300 0.008 0.000 2.384 11 Y HA 0.001 4.551 4.550 -0.000 0.000 0.289 11 Y C 1.895 177.798 175.900 0.004 0.000 1.152 11 Y CA 0.818 58.921 58.100 0.005 0.000 1.258 11 Y CB -0.796 37.665 38.460 0.001 0.000 0.979 11 Y HN -0.042 nan 8.280 nan 0.000 0.549 12 A N 0.831 123.446 122.820 -0.342 0.000 2.178 12 A HA 0.290 4.610 4.320 -0.000 0.000 0.211 12 A C 0.748 178.295 177.584 -0.062 0.000 1.157 12 A CA -0.111 51.852 52.037 -0.123 0.000 0.780 12 A CB -0.501 18.347 19.000 -0.253 0.000 0.828 12 A HN 0.379 nan 8.150 nan 0.000 0.476 13 L N 0.214 121.393 121.223 -0.074 0.000 2.344 13 L HA 0.384 4.724 4.340 -0.000 0.000 0.272 13 L C -2.379 174.496 176.870 0.009 0.000 1.035 13 L CA -2.346 52.476 54.840 -0.031 0.000 0.807 13 L CB 0.931 42.964 42.059 -0.043 0.000 1.237 13 L HN -0.042 nan 8.230 nan 0.000 0.442 14 P HA 0.057 nan 4.420 nan 0.000 0.265 14 P C -0.996 176.341 177.300 0.061 0.000 1.193 14 P CA 0.008 63.136 63.100 0.047 0.000 0.765 14 P CB 0.666 32.399 31.700 0.055 0.000 0.823 15 S N 1.782 117.525 115.700 0.072 0.000 2.715 15 S HA 0.525 4.995 4.470 -0.000 0.000 0.307 15 S C -1.182 173.501 174.600 0.139 0.000 1.119 15 S CA -0.808 57.453 58.200 0.102 0.000 0.937 15 S CB 0.827 64.074 63.200 0.080 0.000 1.150 15 S HN 0.368 nan 8.310 nan 0.000 0.521 16 Y N 1.200 121.542 120.300 0.069 0.000 2.308 16 Y HA 0.586 5.136 4.550 -0.000 0.000 0.329 16 Y C -0.466 175.480 175.900 0.077 0.000 1.111 16 Y CA -0.413 57.741 58.100 0.091 0.000 1.179 16 Y CB 1.005 39.526 38.460 0.101 0.000 1.201 16 Y HN 0.761 nan 8.280 nan 0.000 0.483 17 V N 2.002 121.492 119.914 -0.706 0.000 3.012 17 V HA 0.479 4.599 4.120 -0.000 0.000 0.307 17 V C -1.621 174.165 176.094 -0.514 0.000 1.166 17 V CA -1.039 61.011 62.300 -0.418 0.000 0.974 17 V CB 2.164 33.874 31.823 -0.189 0.000 1.040 17 V HN 0.680 nan 8.190 nan 0.000 0.428 18 D N 3.419 123.657 120.400 -0.270 0.000 2.427 18 D HA 0.568 5.208 4.640 -0.000 0.000 0.226 18 D C -0.316 175.866 176.300 -0.198 0.000 1.076 18 D CA -0.040 53.839 54.000 -0.202 0.000 0.849 18 D CB 1.242 41.992 40.800 -0.084 0.000 1.052 18 D HN 0.581 nan 8.370 nan 0.000 0.515 19 R N 1.867 122.240 120.500 -0.212 0.000 2.564 19 R HA 0.306 4.646 4.340 -0.000 0.000 0.284 19 R C 1.032 177.177 176.300 -0.259 0.000 1.031 19 R CA -0.681 55.307 56.100 -0.186 0.000 0.904 19 R CB 2.196 32.457 30.300 -0.064 0.000 1.199 19 R HN 0.178 nan 8.270 nan 0.000 0.443 20 R N 0.762 121.073 120.500 -0.314 0.000 2.117 20 R HA -0.178 4.162 4.340 -0.000 0.000 0.243 20 R C 0.837 177.170 176.300 0.056 0.000 1.143 20 R CA 2.048 58.008 56.100 -0.233 0.000 0.968 20 R CB -0.070 30.179 30.300 -0.084 0.000 0.863 20 R HN 0.617 nan 8.270 nan 0.000 0.444 21 D N -1.503 118.924 120.400 0.044 0.000 2.339 21 D HA -0.107 4.533 4.640 -0.000 0.000 0.217 21 D C -0.115 176.293 176.300 0.181 0.000 1.050 21 D CA 0.213 54.274 54.000 0.101 0.000 0.856 21 D CB 0.044 40.885 40.800 0.069 0.000 0.922 21 D HN 0.222 nan 8.370 nan 0.000 0.518 22 Y N 1.317 121.609 120.300 -0.012 0.000 2.477 22 Y HA 0.254 4.804 4.550 -0.000 0.000 0.340 22 Y C -1.870 174.034 175.900 0.007 0.000 0.987 22 Y CA -2.205 55.890 58.100 -0.009 0.000 1.127 22 Y CB 1.226 39.658 38.460 -0.047 0.000 1.139 22 Y HN -0.211 nan 8.280 nan 0.000 0.637 23 P HA -0.173 nan 4.420 nan 0.000 0.216 23 P C -0.051 177.257 177.300 0.012 0.000 1.150 23 P CA 1.396 64.569 63.100 0.122 0.000 0.843 23 P CB 0.772 32.578 31.700 0.177 0.000 0.787 24 L N 0.762 121.920 121.223 -0.108 0.000 2.313 24 L HA 0.416 4.756 4.340 -0.000 0.000 0.273 24 L C -2.253 174.525 176.870 -0.153 0.000 1.028 24 L CA -2.292 52.544 54.840 -0.007 0.000 0.871 24 L CB 0.955 43.014 42.059 -0.000 0.000 1.242 24 L HN -0.164 nan 8.230 nan 0.000 0.434 25 P HA 0.024 nan 4.420 nan 0.000 0.271 25 P C 0.095 177.470 177.300 0.125 0.000 1.238 25 P CA -0.243 62.915 63.100 0.097 0.000 0.794 25 P CB 0.868 32.548 31.700 -0.034 0.000 0.959 26 D N -1.098 119.422 120.400 0.200 0.000 2.224 26 D HA -0.033 4.607 4.640 -0.000 0.000 0.205 26 D C 0.752 177.124 176.300 0.120 0.000 0.965 26 D CA 1.107 55.199 54.000 0.154 0.000 0.852 26 D CB -0.132 40.764 40.800 0.161 0.000 0.947 26 D HN 0.226 nan 8.370 nan 0.000 0.494 27 V N -3.269 116.742 119.914 0.161 0.000 3.102 27 V HA 0.847 4.967 4.120 -0.000 0.000 0.312 27 V C -0.443 175.757 176.094 0.177 0.000 1.135 27 V CA -1.473 60.907 62.300 0.133 0.000 1.022 27 V CB 1.640 33.534 31.823 0.119 0.000 1.056 27 V HN -0.031 nan 8.190 nan 0.000 0.436 28 A N 0.105 122.949 122.820 0.041 0.000 2.371 28 A HA 0.506 4.826 4.320 -0.000 0.000 0.257 28 A C 0.913 178.420 177.584 -0.128 0.000 1.089 28 A CA 0.420 52.415 52.037 -0.071 0.000 0.794 28 A CB -0.083 18.830 19.000 -0.145 0.000 1.029 28 A HN 1.405 nan 8.150 nan 0.000 0.488 29 H N 1.525 120.304 119.070 -0.484 0.000 2.319 29 H HA -0.082 4.474 4.556 -0.000 0.000 0.297 29 H C 0.159 175.270 175.328 -0.361 0.000 1.097 29 H CA 2.378 57.983 56.048 -0.737 0.000 1.285 29 H CB -0.100 29.203 29.762 -0.764 0.000 1.368 29 H HN 0.223 nan 8.280 nan 0.000 0.495 30 V N 2.448 122.075 119.914 -0.478 0.000 2.378 30 V HA 0.173 4.293 4.120 -0.000 0.000 0.288 30 V C 0.864 176.820 176.094 -0.230 0.000 1.016 30 V CA -0.141 61.909 62.300 -0.417 0.000 0.840 30 V CB 1.625 33.211 31.823 -0.395 0.000 0.994 30 V HN 0.574 nan 8.190 nan 0.000 0.431 31 K N 3.328 123.625 120.400 -0.170 0.000 2.242 31 K HA 0.167 4.487 4.320 -0.000 0.000 0.200 31 K C 0.454 176.998 176.600 -0.093 0.000 1.050 31 K CA 0.472 56.693 56.287 -0.110 0.000 0.981 31 K CB 0.246 32.701 32.500 -0.076 0.000 0.795 31 K HN 0.571 nan 8.250 nan 0.000 0.477 32 N N 1.262 119.903 118.700 -0.098 0.000 2.419 32 N HA 0.272 5.012 4.740 -0.000 0.000 0.264 32 N C -1.372 174.090 175.510 -0.080 0.000 1.031 32 N CA -0.503 52.502 53.050 -0.076 0.000 0.951 32 N CB 1.128 39.575 38.487 -0.068 0.000 1.101 32 N HN 0.062 nan 8.380 nan 0.000 0.488 33 L N 1.459 122.644 121.223 -0.063 0.000 2.325 33 L HA 0.471 4.811 4.340 -0.000 0.000 0.278 33 L C 0.748 177.593 176.870 -0.043 0.000 1.023 33 L CA -0.764 54.042 54.840 -0.057 0.000 0.811 33 L CB 1.584 43.613 42.059 -0.049 0.000 1.249 33 L HN 0.551 nan 8.230 nan 0.000 0.431 34 S N 1.357 117.034 115.700 -0.039 0.000 2.661 34 S HA 0.435 4.905 4.470 -0.000 0.000 0.265 34 S C 1.160 175.747 174.600 -0.022 0.000 1.225 34 S CA -0.023 58.159 58.200 -0.029 0.000 0.986 34 S CB 1.426 64.610 63.200 -0.027 0.000 1.008 34 S HN 0.697 nan 8.310 nan 0.000 0.565 35 A N 1.510 124.320 122.820 -0.017 0.000 1.873 35 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 35 A C 2.460 180.038 177.584 -0.010 0.000 1.193 35 A CA 2.548 54.577 52.037 -0.012 0.000 0.629 35 A CB -1.912 17.082 19.000 -0.009 0.000 0.826 35 A HN 1.317 nan 8.150 nan 0.000 0.447 36 S N -0.448 115.247 115.700 -0.010 0.000 2.402 36 S HA -0.212 4.258 4.470 -0.000 0.000 0.229 36 S C 1.918 176.513 174.600 -0.008 0.000 1.021 36 S CA 1.355 59.551 58.200 -0.006 0.000 0.974 36 S CB -0.473 62.724 63.200 -0.005 0.000 0.800 36 S HN 0.706 nan 8.310 nan 0.000 0.484 37 Q N 1.267 121.057 119.800 -0.016 0.000 2.083 37 Q HA 0.037 4.377 4.340 -0.000 0.000 0.198 37 Q C 2.206 178.195 176.000 -0.019 0.000 0.969 37 Q CA 1.091 56.881 55.803 -0.022 0.000 0.838 37 Q CB -0.202 28.515 28.738 -0.035 0.000 0.900 37 Q HN 0.562 nan 8.270 nan 0.000 0.436 38 K N 0.500 120.889 120.400 -0.018 0.000 2.103 38 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 38 K C 2.087 178.685 176.600 -0.003 0.000 1.048 38 K CA 1.176 57.456 56.287 -0.013 0.000 0.930 38 K CB -0.155 32.337 32.500 -0.012 0.000 0.716 38 K HN 0.144 nan 8.250 nan 0.000 0.444 39 A N 1.280 124.100 122.820 -0.001 0.000 1.898 39 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 39 A C 2.064 179.656 177.584 0.013 0.000 1.181 39 A CA 1.068 53.109 52.037 0.006 0.000 0.620 39 A CB -0.453 18.550 19.000 0.005 0.000 0.819 39 A HN 0.238 nan 8.150 nan 0.000 0.442 40 L N -0.395 120.833 121.223 0.008 0.000 2.046 40 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 40 L C 1.984 178.866 176.870 0.020 0.000 1.077 40 L CA 2.017 56.865 54.840 0.014 0.000 0.747 40 L CB -0.483 41.578 42.059 0.002 0.000 0.896 40 L HN 0.138 nan 8.230 nan 0.000 0.432 41 K N -0.181 120.225 120.400 0.009 0.000 2.209 41 K HA -0.108 4.212 4.320 -0.000 0.000 0.204 41 K C 2.042 178.665 176.600 0.038 0.000 1.048 41 K CA 0.883 57.179 56.287 0.015 0.000 0.940 41 K CB -0.235 32.264 32.500 -0.002 0.000 0.729 41 K HN 0.420 nan 8.250 nan 0.000 0.451 42 E N 0.877 121.096 120.200 0.031 0.000 2.046 42 E HA -0.127 4.223 4.350 -0.000 0.000 0.190 42 E C 1.957 178.589 176.600 0.053 0.000 0.982 42 E CA 0.819 57.240 56.400 0.036 0.000 0.800 42 E CB -0.017 29.697 29.700 0.023 0.000 0.756 42 E HN 0.250 nan 8.360 nan 0.000 0.449 43 K N 1.183 121.616 120.400 0.055 0.000 2.209 43 K HA -0.176 4.144 4.320 -0.000 0.000 0.204 43 K C 1.950 178.623 176.600 0.122 0.000 1.048 43 K CA 1.303 57.633 56.287 0.070 0.000 0.940 43 K CB -0.001 32.534 32.500 0.058 0.000 0.729 43 K HN 0.021 nan 8.250 nan 0.000 0.451 44 E N 0.718 121.004 120.200 0.143 0.000 2.333 44 E HA -0.164 4.186 4.350 -0.000 0.000 0.198 44 E C 1.050 177.855 176.600 0.341 0.000 1.007 44 E CA 0.891 57.448 56.400 0.261 0.000 0.845 44 E CB 0.217 30.014 29.700 0.161 0.000 0.766 44 E HN 0.287 nan 8.360 nan 0.000 0.507 45 K N 0.061 120.566 120.400 0.175 0.000 2.432 45 K HA 0.063 4.383 4.320 -0.000 0.000 0.196 45 K C 0.782 177.405 176.600 0.038 0.000 1.038 45 K CA 0.327 56.679 56.287 0.108 0.000 0.986 45 K CB 0.357 32.894 32.500 0.062 0.000 0.782 45 K HN 0.043 nan 8.250 nan 0.000 0.485 46 A N 1.209 124.064 122.820 0.059 0.000 2.239 46 A HA 0.244 4.564 4.320 -0.000 0.000 0.303 46 A C 0.022 177.583 177.584 -0.038 0.000 1.114 46 A CA -0.476 51.565 52.037 0.006 0.000 0.871 46 A CB 0.692 19.712 19.000 0.034 0.000 1.201 46 A HN 0.106 nan 8.150 nan 0.000 0.506 47 S N -0.797 114.866 115.700 -0.062 0.000 2.563 47 S HA -0.004 4.466 4.470 -0.000 0.000 0.294 47 S C 0.424 175.064 174.600 0.067 0.000 1.279 47 S CA -0.111 58.031 58.200 -0.096 0.000 1.069 47 S CB -0.185 62.987 63.200 -0.046 0.000 0.828 47 S HN 0.520 nan 8.310 nan 0.000 0.497 48 W N 3.180 124.488 121.300 0.013 0.000 2.595 48 W HA 0.041 4.701 4.660 -0.000 0.000 0.257 48 W C 2.334 178.862 176.519 0.014 0.000 1.267 48 W CA 0.221 57.576 57.345 0.017 0.000 1.300 48 W CB -1.786 27.688 29.460 0.022 0.000 1.120 48 W HN 0.696 nan 8.180 nan 0.000 0.618 49 S N -0.199 115.612 115.700 0.186 0.000 2.423 49 S HA -0.128 4.342 4.470 -0.000 0.000 0.231 49 S C 1.834 176.488 174.600 0.092 0.000 1.014 49 S CA 1.355 59.624 58.200 0.114 0.000 0.965 49 S CB -0.324 62.914 63.200 0.063 0.000 0.785 49 S HN 0.106 nan 8.310 nan 0.000 0.495 50 S N 0.755 116.511 115.700 0.094 0.000 2.522 50 S HA 0.207 4.677 4.470 -0.000 0.000 0.227 50 S C 0.311 174.959 174.600 0.080 0.000 0.986 50 S CA 0.112 58.356 58.200 0.073 0.000 0.929 50 S CB -0.124 63.113 63.200 0.062 0.000 0.769 50 S HN 0.176 nan 8.310 nan 0.000 0.529 51 L N 2.693 123.982 121.223 0.110 0.000 2.371 51 L HA 0.325 4.665 4.340 -0.000 0.000 0.272 51 L C 0.812 177.718 176.870 0.059 0.000 1.124 51 L CA -0.229 54.663 54.840 0.088 0.000 0.816 51 L CB 0.826 42.947 42.059 0.103 0.000 1.129 51 L HN 0.138 nan 8.230 nan 0.000 0.448 52 S N 3.216 118.940 115.700 0.040 0.000 2.632 52 S HA 0.289 4.759 4.470 -0.000 0.000 0.267 52 S C 1.441 176.053 174.600 0.020 0.000 1.276 52 S CA -0.699 57.518 58.200 0.028 0.000 0.998 52 S CB 0.720 63.933 63.200 0.022 0.000 0.953 52 S HN 0.399 nan 8.310 nan 0.000 0.547 53 I N 1.534 122.113 120.570 0.014 0.000 2.091 53 I HA -0.165 4.005 4.170 -0.000 0.000 0.239 53 I C 2.037 178.156 176.117 0.005 0.000 1.061 53 I CA 1.555 62.858 61.300 0.005 0.000 1.317 53 I CB -1.736 36.265 38.000 0.002 0.000 1.031 53 I HN 0.698 nan 8.210 nan 0.000 0.401 54 D N 0.497 120.902 120.400 0.008 0.000 2.149 54 D HA -0.192 4.448 4.640 -0.000 0.000 0.198 54 D C 2.199 178.508 176.300 0.015 0.000 0.990 54 D CA 1.110 55.117 54.000 0.011 0.000 0.839 54 D CB -0.134 40.673 40.800 0.012 0.000 0.948 54 D HN 0.489 nan 8.370 nan 0.000 0.460 55 E N 0.118 120.326 120.200 0.014 0.000 2.158 55 E HA -0.064 4.286 4.350 -0.000 0.000 0.191 55 E C 1.946 178.549 176.600 0.005 0.000 0.982 55 E CA 0.524 56.931 56.400 0.012 0.000 0.823 55 E CB 0.146 29.857 29.700 0.017 0.000 0.766 55 E HN 0.238 nan 8.360 nan 0.000 0.468 56 K N 0.445 120.844 120.400 -0.001 0.000 2.057 56 K HA -0.079 4.241 4.320 -0.000 0.000 0.206 56 K C 2.156 178.768 176.600 0.021 0.000 1.050 56 K CA 0.864 57.139 56.287 -0.019 0.000 0.935 56 K CB -0.009 32.474 32.500 -0.029 0.000 0.715 56 K HN -0.038 nan 8.250 nan 0.000 0.439 57 V N 1.722 121.652 119.914 0.027 0.000 2.343 57 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 57 V C 2.268 178.428 176.094 0.110 0.000 1.051 57 V CA 1.743 64.079 62.300 0.060 0.000 1.036 57 V CB -0.319 31.522 31.823 0.030 0.000 0.654 57 V HN 0.384 nan 8.190 nan 0.000 0.451 58 E N -0.257 119.980 120.200 0.062 0.000 2.150 58 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 58 E C 2.237 178.862 176.600 0.043 0.000 0.985 58 E CA 1.016 57.447 56.400 0.053 0.000 0.814 58 E CB -0.046 29.669 29.700 0.025 0.000 0.752 58 E HN 0.551 nan 8.360 nan 0.000 0.466 59 L N -0.003 121.238 121.223 0.029 0.000 2.141 59 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 59 L C 2.398 179.274 176.870 0.010 0.000 1.094 59 L CA 0.974 55.806 54.840 -0.013 0.000 0.763 59 L CB -0.378 41.645 42.059 -0.060 0.000 0.908 59 L HN 0.267 nan 8.230 nan 0.000 0.437 60 Y N 0.635 120.929 120.300 -0.011 0.000 2.163 60 Y HA -0.192 4.358 4.550 -0.000 0.000 0.288 60 Y C 2.632 178.599 175.900 0.113 0.000 1.136 60 Y CA 1.345 59.501 58.100 0.093 0.000 1.147 60 Y CB 0.020 38.558 38.460 0.130 0.000 0.987 60 Y HN -0.034 nan 8.280 nan 0.000 0.509 61 R N 0.300 120.932 120.500 0.220 0.000 2.237 61 R HA -0.080 4.260 4.340 -0.000 0.000 0.219 61 R C 2.131 178.457 176.300 0.042 0.000 1.080 61 R CA 0.951 57.141 56.100 0.149 0.000 0.995 61 R CB -0.826 29.572 30.300 0.163 0.000 0.875 61 R HN 0.457 nan 8.270 nan 0.000 0.462 62 L N -0.005 121.179 121.223 -0.064 0.000 2.162 62 L HA -0.063 4.277 4.340 -0.000 0.000 0.205 62 L C 2.306 179.030 176.870 -0.244 0.000 1.086 62 L CA 0.903 55.660 54.840 -0.139 0.000 0.778 62 L CB -0.215 41.764 42.059 -0.133 0.000 0.928 62 L HN -0.013 nan 8.230 nan 0.000 0.446 63 K N 0.214 120.372 120.400 -0.404 0.000 2.076 63 K HA 0.042 4.362 4.320 -0.000 0.000 0.204 63 K C 0.065 176.102 176.600 -0.939 0.000 1.051 63 K CA 1.027 56.853 56.287 -0.769 0.000 0.949 63 K CB 0.088 31.913 32.500 -1.126 0.000 0.726 63 K HN -0.002 nan 8.250 nan 0.000 0.443 64 F N -0.301 119.490 119.950 -0.265 0.000 2.561 64 F HA 0.357 4.884 4.527 -0.000 0.000 0.321 64 F C 1.152 176.786 175.800 -0.278 0.000 1.065 64 F CA -1.086 56.785 58.000 -0.214 0.000 0.934 64 F CB 1.867 40.593 39.000 -0.457 0.000 1.215 64 F HN -0.278 nan 8.300 nan 0.000 0.471 65 K N 0.539 120.865 120.400 -0.123 0.000 2.029 65 K HA 0.123 4.443 4.320 -0.000 0.000 0.205 65 K C -0.204 176.376 176.600 -0.033 0.000 1.042 65 K CA 1.059 57.070 56.287 -0.459 0.000 0.949 65 K CB 0.237 32.397 32.500 -0.566 0.000 0.740 65 K HN 0.677 nan 8.250 nan 0.000 0.442 66 E N 0.327 120.595 120.200 0.114 0.000 2.299 66 E HA 0.179 4.529 4.350 -0.000 0.000 0.265 66 E C -1.007 175.742 176.600 0.249 0.000 0.911 66 E CA -0.843 55.646 56.400 0.149 0.000 0.789 66 E CB 2.026 31.770 29.700 0.074 0.000 1.246 66 E HN 0.281 nan 8.360 nan 0.000 0.427 67 S N 0.240 116.098 115.700 0.263 0.000 2.645 67 S HA 0.184 4.654 4.470 -0.000 0.000 0.266 67 S C 0.693 175.446 174.600 0.254 0.000 1.258 67 S CA -0.547 57.833 58.200 0.300 0.000 0.990 67 S CB 0.348 63.628 63.200 0.133 0.000 0.967 67 S HN 0.426 nan 8.310 nan 0.000 0.556 68 F N 0.979 120.932 119.950 0.005 0.000 2.161 68 F HA -0.018 4.509 4.527 -0.000 0.000 0.300 68 F C 2.785 178.581 175.800 -0.007 0.000 1.089 68 F CA 1.155 59.146 58.000 -0.014 0.000 1.282 68 F CB -1.315 37.665 39.000 -0.033 0.000 1.010 68 F HN 0.773 nan 8.300 nan 0.000 0.485 69 A N -0.251 122.679 122.820 0.183 0.000 1.883 69 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 69 A C 2.169 179.789 177.584 0.061 0.000 1.186 69 A CA 2.004 54.096 52.037 0.092 0.000 0.624 69 A CB -0.816 18.217 19.000 0.054 0.000 0.822 69 A HN 0.433 nan 8.150 nan 0.000 0.444 70 E N -0.530 119.708 120.200 0.063 0.000 2.047 70 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 70 E C 2.191 178.803 176.600 0.020 0.000 0.987 70 E CA 1.596 58.022 56.400 0.044 0.000 0.799 70 E CB -0.313 29.421 29.700 0.056 0.000 0.752 70 E HN 0.889 nan 8.360 nan 0.000 0.449 71 M N -0.093 119.506 119.600 -0.003 0.000 2.394 71 M HA 0.031 4.511 4.480 -0.000 0.000 0.264 71 M C 0.634 176.902 176.300 -0.053 0.000 1.073 71 M CA 1.293 56.563 55.300 -0.050 0.000 1.111 71 M CB 0.183 32.707 32.600 -0.126 0.000 1.401 71 M HN -0.161 nan 8.290 nan 0.000 0.448 72 N N 2.120 120.803 118.700 -0.029 0.000 2.268 72 N HA 0.111 4.851 4.740 -0.000 0.000 0.204 72 N C -0.332 175.185 175.510 0.011 0.000 1.124 72 N CA 0.012 53.054 53.050 -0.013 0.000 0.838 72 N CB -0.099 38.392 38.487 0.007 0.000 0.994 72 N HN 0.593 nan 8.380 nan 0.000 0.489 73 R N 0.559 121.069 120.500 0.016 0.000 2.543 73 R HA 0.295 4.635 4.340 -0.000 0.000 0.277 73 R C 0.252 176.571 176.300 0.031 0.000 1.074 73 R CA -0.349 55.766 56.100 0.026 0.000 1.076 73 R CB 0.335 30.651 30.300 0.027 0.000 0.993 73 R HN -0.075 nan 8.270 nan 0.000 0.459 74 S N 1.411 117.136 115.700 0.042 0.000 2.652 74 S HA 0.366 4.836 4.470 -0.000 0.000 0.270 74 S C 0.215 174.862 174.600 0.079 0.000 1.243 74 S CA -0.373 57.864 58.200 0.061 0.000 0.999 74 S CB 1.512 64.751 63.200 0.065 0.000 0.973 74 S HN 0.831 nan 8.310 nan 0.000 0.544 75 T N -1.228 113.392 114.554 0.111 0.000 2.910 75 T HA 0.497 4.847 4.350 -0.000 0.000 0.287 75 T C 0.137 174.932 174.700 0.157 0.000 1.050 75 T CA -1.040 61.122 62.100 0.103 0.000 1.011 75 T CB 0.920 69.829 68.868 0.068 0.000 1.195 75 T HN 0.476 nan 8.240 nan 0.000 0.540 76 N N -0.030 118.693 118.700 0.039 0.000 2.322 76 N HA 0.061 4.801 4.740 -0.000 0.000 0.194 76 N C 1.380 176.741 175.510 -0.247 0.000 1.126 76 N CA 0.045 53.018 53.050 -0.128 0.000 0.845 76 N CB 0.101 38.493 38.487 -0.157 0.000 0.976 76 N HN 0.791 nan 8.380 nan 0.000 0.475 77 E N 0.905 121.078 120.200 -0.045 0.000 2.130 77 E HA -0.189 4.161 4.350 -0.000 0.000 0.196 77 E C 1.684 178.277 176.600 -0.011 0.000 0.998 77 E CA 1.130 57.517 56.400 -0.023 0.000 0.806 77 E CB -0.092 29.638 29.700 0.051 0.000 0.738 77 E HN 0.509 nan 8.360 nan 0.000 0.459 78 W N 1.169 122.476 121.300 0.012 0.000 2.342 78 W HA -0.202 4.458 4.660 -0.000 0.000 0.297 78 W C 1.358 177.890 176.519 0.021 0.000 1.213 78 W CA 0.876 58.230 57.345 0.016 0.000 1.251 78 W CB -0.676 28.793 29.460 0.014 0.000 1.136 78 W HN -0.042 nan 8.180 nan 0.000 0.526 79 K N 0.574 120.427 120.400 -0.912 0.000 2.032 79 K HA -0.122 4.198 4.320 -0.000 0.000 0.209 79 K C 2.236 178.661 176.600 -0.292 0.000 1.048 79 K CA 2.571 58.356 56.287 -0.838 0.000 0.927 79 K CB -0.615 31.312 32.500 -0.956 0.000 0.712 79 K HN 0.029 nan 8.250 nan 0.000 0.441 80 T N 1.124 115.546 114.554 -0.220 0.000 2.708 80 T HA -0.102 4.248 4.350 -0.000 0.000 0.266 80 T C 2.091 176.788 174.700 -0.005 0.000 1.037 80 T CA 1.201 63.244 62.100 -0.095 0.000 1.146 80 T CB -0.206 68.614 68.868 -0.081 0.000 0.865 80 T HN -0.057 nan 8.240 nan 0.000 0.435 81 V N 1.278 121.211 119.914 0.031 0.000 2.237 81 V HA -0.154 3.966 4.120 -0.000 0.000 0.245 81 V C 2.696 178.861 176.094 0.117 0.000 1.046 81 V CA 1.453 63.804 62.300 0.085 0.000 1.007 81 V CB -0.777 31.111 31.823 0.108 0.000 0.638 81 V HN 0.301 nan 8.190 nan 0.000 0.445 82 V N 0.908 120.908 119.914 0.144 0.000 2.295 82 V HA -0.192 3.928 4.120 -0.000 0.000 0.246 82 V C 2.644 178.818 176.094 0.133 0.000 1.049 82 V CA 2.238 64.635 62.300 0.163 0.000 1.024 82 V CB -1.503 30.466 31.823 0.245 0.000 0.648 82 V HN 0.622 nan 8.190 nan 0.000 0.447 83 G N -0.456 108.397 108.800 0.088 0.000 2.421 83 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.216 83 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.216 83 G C 1.768 176.751 174.900 0.139 0.000 1.171 83 G CA 1.120 46.268 45.100 0.080 0.000 0.775 83 G HN 0.614 nan 8.290 nan 0.000 0.543 84 A N 1.214 124.123 122.820 0.148 0.000 1.873 84 A HA 0.289 4.609 4.320 -0.000 0.000 0.215 84 A C 2.856 180.682 177.584 0.403 0.000 1.186 84 A CA 2.272 54.463 52.037 0.257 0.000 0.616 84 A CB -0.939 18.201 19.000 0.235 0.000 0.823 84 A HN 0.836 nan 8.150 nan 0.000 0.442 85 A N -0.158 122.834 122.820 0.285 0.000 1.873 85 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 85 A C 2.289 180.020 177.584 0.246 0.000 1.193 85 A CA 2.173 54.366 52.037 0.259 0.000 0.629 85 A CB -0.691 18.407 19.000 0.163 0.000 0.826 85 A HN 0.547 nan 8.150 nan 0.000 0.447 86 M N -2.078 117.635 119.600 0.187 0.000 2.202 86 M HA -0.110 4.370 4.480 -0.000 0.000 0.262 86 M C 2.154 178.517 176.300 0.105 0.000 1.063 86 M CA 1.842 57.221 55.300 0.132 0.000 1.097 86 M CB -0.485 32.182 32.600 0.113 0.000 1.382 86 M HN 0.593 nan 8.290 nan 0.000 0.413 87 F N 0.600 120.572 119.950 0.037 0.000 2.113 87 F HA -0.176 4.351 4.527 -0.000 0.000 0.297 87 F C 1.734 177.485 175.800 -0.082 0.000 1.103 87 F CA 1.565 59.522 58.000 -0.071 0.000 1.248 87 F CB -0.374 38.508 39.000 -0.198 0.000 0.999 87 F HN -0.092 nan 8.300 nan 0.000 0.475 88 F N 0.418 120.382 119.950 0.023 0.000 2.234 88 F HA -0.093 4.434 4.527 -0.000 0.000 0.299 88 F C 2.234 178.035 175.800 0.002 0.000 1.087 88 F CA 1.190 59.191 58.000 0.003 0.000 1.340 88 F CB -0.489 38.593 39.000 0.138 0.000 1.031 88 F HN -0.052 nan 8.300 nan 0.000 0.500 89 I N -0.511 120.147 120.570 0.147 0.000 2.394 89 I HA -0.191 3.979 4.170 -0.000 0.000 0.251 89 I C 2.674 178.782 176.117 -0.015 0.000 1.136 89 I CA 1.318 62.665 61.300 0.078 0.000 1.425 89 I CB -0.915 37.127 38.000 0.071 0.000 1.079 89 I HN 0.174 nan 8.210 nan 0.000 0.425 90 G N 0.505 109.246 108.800 -0.099 0.000 2.403 90 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.216 90 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.216 90 G C 1.572 176.344 174.900 -0.213 0.000 1.154 90 G CA 0.217 45.220 45.100 -0.161 0.000 0.784 90 G HN 0.357 nan 8.290 nan 0.000 0.538 91 F N 2.444 122.123 119.950 -0.451 0.000 2.216 91 F HA -0.066 4.461 4.527 -0.000 0.000 0.300 91 F C 2.665 178.374 175.800 -0.150 0.000 1.085 91 F CA 1.931 59.706 58.000 -0.375 0.000 1.326 91 F CB -0.432 38.285 39.000 -0.472 0.000 1.027 91 F HN 0.093 nan 8.300 nan 0.000 0.497 92 T N 0.611 115.059 114.554 -0.177 0.000 2.788 92 T HA -0.180 4.170 4.350 -0.000 0.000 0.268 92 T C 2.255 176.823 174.700 -0.219 0.000 1.044 92 T CA 1.365 63.356 62.100 -0.182 0.000 1.139 92 T CB -0.832 68.022 68.868 -0.024 0.000 0.867 92 T HN 0.377 nan 8.240 nan 0.000 0.454 93 A N 1.157 123.874 122.820 -0.170 0.000 1.972 93 A HA 0.027 4.347 4.320 -0.000 0.000 0.219 93 A C 2.283 179.774 177.584 -0.155 0.000 1.169 93 A CA 1.043 53.006 52.037 -0.124 0.000 0.635 93 A CB -0.796 18.151 19.000 -0.089 0.000 0.810 93 A HN 0.487 nan 8.150 nan 0.000 0.446 94 L N -0.710 120.349 121.223 -0.272 0.000 2.093 94 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 94 L C 2.459 179.201 176.870 -0.213 0.000 1.085 94 L CA 0.889 55.577 54.840 -0.254 0.000 0.755 94 L CB -0.472 41.363 42.059 -0.373 0.000 0.904 94 L HN 0.411 nan 8.230 nan 0.000 0.435 95 L N -0.685 120.338 121.223 -0.334 0.000 2.056 95 L HA -0.217 4.123 4.340 -0.000 0.000 0.207 95 L C 2.490 179.360 176.870 -0.001 0.000 1.078 95 L CA 1.088 55.809 54.840 -0.197 0.000 0.749 95 L CB -0.471 41.435 42.059 -0.255 0.000 0.901 95 L HN 0.267 nan 8.230 nan 0.000 0.433 96 L N -0.308 120.895 121.223 -0.034 0.000 2.083 96 L HA -0.217 4.123 4.340 -0.000 0.000 0.209 96 L C 2.503 179.402 176.870 0.048 0.000 1.083 96 L CA 1.268 56.116 54.840 0.013 0.000 0.752 96 L CB -0.327 41.730 42.059 -0.004 0.000 0.899 96 L HN 0.209 nan 8.230 nan 0.000 0.433 97 I N -1.466 119.127 120.570 0.039 0.000 2.179 97 I HA -0.326 3.844 4.170 -0.000 0.000 0.242 97 I C 2.388 178.577 176.117 0.119 0.000 1.088 97 I CA 1.656 62.986 61.300 0.049 0.000 1.357 97 I CB -0.348 37.661 38.000 0.014 0.000 1.051 97 I HN 0.389 nan 8.210 nan 0.000 0.409 98 W N 2.029 123.323 121.300 -0.010 0.000 2.358 98 W HA -0.242 4.418 4.660 -0.000 0.000 0.303 98 W C 2.540 179.131 176.519 0.119 0.000 1.208 98 W CA 1.961 59.368 57.345 0.105 0.000 1.274 98 W CB -0.051 29.445 29.460 0.060 0.000 1.138 98 W HN 0.120 nan 8.180 nan 0.000 0.515 99 E N 0.622 121.022 120.200 0.333 0.000 2.051 99 E HA -0.329 4.021 4.350 -0.000 0.000 0.192 99 E C 2.086 178.558 176.600 -0.214 0.000 0.991 99 E CA 1.726 58.155 56.400 0.047 0.000 0.799 99 E CB -0.283 29.392 29.700 -0.042 0.000 0.748 99 E HN 0.078 nan 8.360 nan 0.000 0.449 100 K N -0.160 120.192 120.400 -0.079 0.000 2.147 100 K HA -0.215 4.105 4.320 -0.000 0.000 0.205 100 K C 1.966 178.539 176.600 -0.046 0.000 1.049 100 K CA 1.968 58.270 56.287 0.025 0.000 0.936 100 K CB -0.378 32.177 32.500 0.092 0.000 0.722 100 K HN 0.252 nan 8.250 nan 0.000 0.446 101 H N -1.805 117.121 119.070 -0.241 0.000 2.343 101 H HA 0.009 4.565 4.556 -0.000 0.000 0.303 101 H C 0.926 175.914 175.328 -0.566 0.000 1.068 101 H CA 1.953 57.749 56.048 -0.419 0.000 1.359 101 H CB 0.079 29.507 29.762 -0.556 0.000 1.402 101 H HN 0.255 nan 8.280 nan 0.000 0.515 102 Y N -1.436 118.565 120.300 -0.499 0.000 2.497 102 Y HA 0.140 4.690 4.550 -0.000 0.000 0.265 102 Y C 1.918 177.528 175.900 -0.484 0.000 1.111 102 Y CA 0.355 58.079 58.100 -0.627 0.000 1.288 102 Y CB 0.776 38.575 38.460 -1.102 0.000 1.082 102 Y HN 0.096 nan 8.280 nan 0.000 0.536 103 V N -2.394 117.350 119.914 -0.284 0.000 2.743 103 V HA -0.014 4.106 4.120 -0.000 0.000 0.237 103 V C 0.288 176.353 176.094 -0.048 0.000 1.113 103 V CA -0.044 62.149 62.300 -0.180 0.000 1.141 103 V CB -0.280 31.405 31.823 -0.230 0.000 0.873 103 V HN 0.062 nan 8.190 nan 0.000 0.486 104 Y N 1.210 121.458 120.300 -0.086 0.000 2.442 104 Y HA 0.425 4.975 4.550 -0.000 0.000 0.330 104 Y C 1.255 177.089 175.900 -0.110 0.000 1.129 104 Y CA -0.132 57.918 58.100 -0.083 0.000 1.365 104 Y CB 0.753 39.165 38.460 -0.079 0.000 1.233 104 Y HN 0.295 nan 8.280 nan 0.000 0.529 105 G N 4.313 113.166 108.800 0.088 0.000 2.509 105 G HA2 0.347 4.307 3.960 -0.000 0.000 0.269 105 G HA3 0.347 4.307 3.960 -0.000 0.000 0.269 105 G C -2.464 172.409 174.900 -0.045 0.000 1.416 105 G CA -1.088 44.006 45.100 -0.009 0.000 1.052 105 G HN 0.423 nan 8.290 nan 0.000 0.542 106 P HA 0.301 nan 4.420 nan 0.000 0.277 106 P C 0.098 177.342 177.300 -0.093 0.000 1.240 106 P CA -0.281 62.776 63.100 -0.071 0.000 0.798 106 P CB 1.276 32.947 31.700 -0.048 0.000 0.979 107 I N -0.606 119.887 120.570 -0.129 0.000 2.945 107 I HA 0.395 4.565 4.170 -0.000 0.000 0.292 107 I C -2.167 173.920 176.117 -0.049 0.000 1.093 107 I CA -2.571 58.629 61.300 -0.168 0.000 1.336 107 I CB -1.033 36.750 38.000 -0.361 0.000 1.435 107 I HN 0.130 nan 8.210 nan 0.000 0.593 108 P HA -0.036 nan 4.420 nan 0.000 0.266 108 P C -0.054 177.214 177.300 -0.053 0.000 1.193 108 P CA 0.328 63.417 63.100 -0.018 0.000 0.770 108 P CB 0.246 31.932 31.700 -0.024 0.000 0.836 109 H N -0.424 118.569 119.070 -0.129 0.000 2.543 109 H HA -0.106 4.450 4.556 -0.000 0.000 0.286 109 H C 1.136 176.243 175.328 -0.368 0.000 1.037 109 H CA 1.568 57.508 56.048 -0.180 0.000 1.250 109 H CB -1.096 28.546 29.762 -0.201 0.000 1.373 109 H HN 0.340 nan 8.280 nan 0.000 0.580 110 T N -3.137 110.720 114.554 -1.161 0.000 3.163 110 T HA -0.065 4.285 4.350 -0.000 0.000 0.260 110 T C 0.946 175.203 174.700 -0.739 0.000 1.156 110 T CA 0.383 61.635 62.100 -1.413 0.000 1.072 110 T CB -0.639 67.406 68.868 -1.371 0.000 0.937 110 T HN 0.375 nan 8.240 nan 0.000 0.528 111 F N 1.229 121.028 119.950 -0.251 0.000 2.721 111 F HA 0.385 4.912 4.527 -0.000 0.000 0.301 111 F C 1.044 176.854 175.800 0.016 0.000 1.096 111 F CA -0.855 57.099 58.000 -0.077 0.000 1.308 111 F CB 0.002 38.947 39.000 -0.091 0.000 1.086 111 F HN 0.176 nan 8.300 nan 0.000 0.587 112 E N 1.142 121.446 120.200 0.172 0.000 2.413 112 E HA -0.091 4.259 4.350 -0.000 0.000 0.263 112 E C 1.220 177.939 176.600 0.198 0.000 1.015 112 E CA 0.083 56.592 56.400 0.181 0.000 0.916 112 E CB 0.625 30.442 29.700 0.196 0.000 0.947 112 E HN 0.304 nan 8.360 nan 0.000 0.440 113 E N 2.903 123.195 120.200 0.152 0.000 2.086 113 E HA -0.361 3.989 4.350 -0.000 0.000 0.200 113 E C 1.775 178.455 176.600 0.133 0.000 1.012 113 E CA 2.038 58.517 56.400 0.131 0.000 0.812 113 E CB 0.115 29.874 29.700 0.099 0.000 0.743 113 E HN 0.632 nan 8.360 nan 0.000 0.453 114 E N 0.048 120.330 120.200 0.136 0.000 2.051 114 E HA -0.219 4.131 4.350 -0.000 0.000 0.192 114 E C 1.877 178.545 176.600 0.113 0.000 0.991 114 E CA 1.426 57.891 56.400 0.107 0.000 0.799 114 E CB -0.486 29.274 29.700 0.101 0.000 0.748 114 E HN 0.520 nan 8.360 nan 0.000 0.449 115 W N 0.977 122.292 121.300 0.026 0.000 2.317 115 W HA -0.234 4.426 4.660 -0.000 0.000 0.318 115 W C 1.916 178.421 176.519 -0.022 0.000 1.227 115 W CA 1.684 59.033 57.345 0.006 0.000 1.269 115 W CB -0.551 28.911 29.460 0.003 0.000 1.155 115 W HN 0.055 nan 8.180 nan 0.000 0.484 116 V N 1.558 121.633 119.914 0.268 0.000 2.392 116 V HA -0.319 3.801 4.120 -0.000 0.000 0.249 116 V C 2.660 178.798 176.094 0.074 0.000 1.059 116 V CA 2.356 64.751 62.300 0.159 0.000 1.051 116 V CB -1.619 30.293 31.823 0.149 0.000 0.658 116 V HN 0.271 nan 8.190 nan 0.000 0.455 117 A N -0.417 122.435 122.820 0.053 0.000 1.873 117 A HA -0.206 4.114 4.320 -0.000 0.000 0.215 117 A C 2.306 179.858 177.584 -0.054 0.000 1.186 117 A CA 1.829 53.879 52.037 0.022 0.000 0.616 117 A CB -0.388 18.628 19.000 0.027 0.000 0.823 117 A HN 0.538 nan 8.150 nan 0.000 0.442 118 K N -0.743 119.581 120.400 -0.127 0.000 2.026 118 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 118 K C 2.414 178.878 176.600 -0.227 0.000 1.048 118 K CA 1.597 57.755 56.287 -0.216 0.000 0.929 118 K CB -0.204 32.087 32.500 -0.347 0.000 0.713 118 K HN 0.653 nan 8.250 nan 0.000 0.439 119 Q N 0.532 120.181 119.800 -0.251 0.000 2.096 119 Q HA -0.159 4.181 4.340 -0.000 0.000 0.204 119 Q C 1.759 177.716 176.000 -0.071 0.000 0.982 119 Q CA 1.975 57.678 55.803 -0.167 0.000 0.850 119 Q CB 0.016 28.718 28.738 -0.060 0.000 0.901 119 Q HN 0.245 nan 8.270 nan 0.000 0.422 120 T N 0.737 115.287 114.554 -0.007 0.000 2.708 120 T HA -0.176 4.174 4.350 -0.000 0.000 0.266 120 T C 1.633 176.323 174.700 -0.016 0.000 1.037 120 T CA 1.578 63.734 62.100 0.094 0.000 1.146 120 T CB -0.191 68.784 68.868 0.179 0.000 0.865 120 T HN 0.317 nan 8.240 nan 0.000 0.435 121 K N 0.994 121.322 120.400 -0.120 0.000 2.032 121 K HA -0.130 4.190 4.320 -0.000 0.000 0.209 121 K C 2.499 179.013 176.600 -0.143 0.000 1.048 121 K CA 1.347 57.513 56.287 -0.203 0.000 0.927 121 K CB -0.108 32.284 32.500 -0.181 0.000 0.712 121 K HN 0.129 nan 8.250 nan 0.000 0.441 122 R N 0.310 120.741 120.500 -0.116 0.000 2.083 122 R HA -0.134 4.206 4.340 -0.000 0.000 0.237 122 R C 2.303 178.567 176.300 -0.060 0.000 1.137 122 R CA 2.142 58.186 56.100 -0.093 0.000 0.951 122 R CB -0.195 30.038 30.300 -0.111 0.000 0.851 122 R HN 0.271 nan 8.270 nan 0.000 0.434 123 M N 0.214 119.784 119.600 -0.051 0.000 2.149 123 M HA -0.199 4.281 4.480 -0.000 0.000 0.261 123 M C 2.175 178.517 176.300 0.071 0.000 1.064 123 M CA 1.588 56.863 55.300 -0.042 0.000 1.102 123 M CB -0.192 32.308 32.600 -0.166 0.000 1.369 123 M HN 0.231 nan 8.290 nan 0.000 0.408 124 L N -0.387 120.877 121.223 0.069 0.000 2.156 124 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 124 L C 1.847 178.773 176.870 0.094 0.000 1.095 124 L CA 0.749 55.610 54.840 0.036 0.000 0.770 124 L CB -0.643 41.173 42.059 -0.405 0.000 0.914 124 L HN 0.267 nan 8.230 nan 0.000 0.439 125 D N 0.273 120.680 120.400 0.012 0.000 2.149 125 D HA -0.147 4.493 4.640 -0.000 0.000 0.201 125 D C 2.128 178.435 176.300 0.011 0.000 0.972 125 D CA 1.327 55.337 54.000 0.018 0.000 0.835 125 D CB -0.038 40.748 40.800 -0.023 0.000 0.966 125 D HN 0.449 nan 8.370 nan 0.000 0.476 126 M N -0.654 118.950 119.600 0.007 0.000 2.561 126 M HA 0.159 4.639 4.480 -0.000 0.000 0.238 126 M C -0.326 175.985 176.300 0.018 0.000 1.131 126 M CA 0.327 55.626 55.300 -0.001 0.000 1.046 126 M CB 0.136 32.726 32.600 -0.016 0.000 1.532 126 M HN -0.313 nan 8.290 nan 0.000 0.497 127 K N 1.104 121.541 120.400 0.062 0.000 3.257 127 K HA -0.103 4.217 4.320 -0.000 0.000 0.270 127 K C -0.795 175.877 176.600 0.120 0.000 0.984 127 K CA 0.240 56.591 56.287 0.107 0.000 0.739 127 K CB -2.273 30.238 32.500 0.017 0.000 1.351 127 K HN 0.395 nan 8.250 nan 0.000 0.463 128 V N 0.863 120.854 119.914 0.128 0.000 2.540 128 V HA 0.129 4.249 4.120 -0.000 0.000 0.297 128 V C 1.303 177.511 176.094 0.189 0.000 1.024 128 V CA 0.955 63.302 62.300 0.079 0.000 1.105 128 V CB 0.766 32.538 31.823 -0.085 0.000 0.938 128 V HN 0.719 nan 8.190 nan 0.000 0.482 129 A N 6.501 129.400 122.820 0.132 0.000 2.251 129 A HA -0.105 4.215 4.320 -0.000 0.000 0.283 129 A C -0.733 176.973 177.584 0.204 0.000 1.415 129 A CA 0.602 52.737 52.037 0.162 0.000 0.742 129 A CB -1.002 18.115 19.000 0.195 0.000 1.151 129 A HN 0.797 nan 8.150 nan 0.000 0.354 130 P HA -0.025 nan 4.420 nan 0.000 0.227 130 P C 1.292 178.674 177.300 0.137 0.000 1.161 130 P CA 1.141 64.339 63.100 0.163 0.000 0.788 130 P CB 0.082 31.843 31.700 0.102 0.000 0.822 131 I N -0.723 119.911 120.570 0.106 0.000 2.406 131 I HA -0.088 4.082 4.170 -0.000 0.000 0.249 131 I C 2.498 178.671 176.117 0.093 0.000 1.122 131 I CA 1.583 62.934 61.300 0.086 0.000 1.431 131 I CB -0.514 37.524 38.000 0.063 0.000 1.087 131 I HN -0.074 nan 8.210 nan 0.000 0.424 132 Q N -1.547 118.317 119.800 0.106 0.000 2.486 132 Q HA 0.188 4.528 4.340 -0.000 0.000 0.204 132 Q C 2.061 178.135 176.000 0.124 0.000 0.736 132 Q CA 0.556 56.419 55.803 0.101 0.000 0.933 132 Q CB -0.152 28.631 28.738 0.076 0.000 1.308 132 Q HN 0.362 nan 8.270 nan 0.000 0.469 133 G N 0.715 109.601 108.800 0.143 0.000 2.480 133 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.216 133 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.216 133 G C 0.866 175.931 174.900 0.275 0.000 1.200 133 G CA 1.439 46.648 45.100 0.181 0.000 0.782 133 G HN 0.243 nan 8.290 nan 0.000 0.554 134 F N -0.487 119.539 119.950 0.128 0.000 2.017 134 F HA 0.264 4.791 4.527 -0.000 0.000 0.245 134 F C 2.704 178.668 175.800 0.274 0.000 1.060 134 F CA 0.815 58.921 58.000 0.177 0.000 1.231 134 F CB -0.178 38.904 39.000 0.136 0.000 1.527 134 F HN 0.055 nan 8.300 nan 0.000 0.636 135 S N 0.941 116.909 115.700 0.447 0.000 2.419 135 S HA -0.098 4.372 4.470 -0.000 0.000 0.233 135 S C 1.979 176.796 174.600 0.361 0.000 1.016 135 S CA 0.984 59.413 58.200 0.383 0.000 0.974 135 S CB -0.661 62.817 63.200 0.463 0.000 0.786 135 S HN 0.488 nan 8.310 nan 0.000 0.492 136 A N 1.272 124.261 122.820 0.282 0.000 2.172 136 A HA -0.025 4.295 4.320 -0.000 0.000 0.216 136 A C 1.780 179.483 177.584 0.197 0.000 1.154 136 A CA 1.002 53.175 52.037 0.226 0.000 0.701 136 A CB -0.229 18.870 19.000 0.166 0.000 0.789 136 A HN 0.442 nan 8.150 nan 0.000 0.465 137 K N -1.514 119.016 120.400 0.217 0.000 2.387 137 K HA 0.068 4.388 4.320 -0.000 0.000 0.198 137 K C -0.149 176.677 176.600 0.377 0.000 1.022 137 K CA -0.319 56.109 56.287 0.235 0.000 1.128 137 K CB 0.299 32.899 32.500 0.167 0.000 0.853 137 K HN 0.669 nan 8.250 nan 0.000 0.523 138 W N 1.782 123.066 121.300 -0.026 0.000 2.573 138 W HA 0.219 4.879 4.660 -0.000 0.000 0.326 138 W C -1.305 175.009 176.519 -0.342 0.000 1.049 138 W CA -0.577 56.548 57.345 -0.366 0.000 1.220 138 W CB 1.226 30.197 29.460 -0.816 0.000 1.373 138 W HN -0.111 nan 8.180 nan 0.000 0.507 139 D N 4.474 124.296 120.400 -0.964 0.000 2.380 139 D HA 0.048 4.688 4.640 -0.000 0.000 0.230 139 D C 0.474 176.343 176.300 -0.718 0.000 1.154 139 D CA -0.125 53.512 54.000 -0.605 0.000 0.859 139 D CB 0.544 41.050 40.800 -0.490 0.000 1.045 139 D HN 0.340 nan 8.370 nan 0.000 0.495 140 Y N 1.657 121.874 120.300 -0.139 0.000 2.439 140 Y HA -0.102 4.448 4.550 -0.000 0.000 0.292 140 Y C 1.864 177.754 175.900 -0.016 0.000 1.130 140 Y CA 0.734 58.869 58.100 0.058 0.000 1.254 140 Y CB 0.370 38.907 38.460 0.128 0.000 1.000 140 Y HN 0.394 nan 8.280 nan 0.000 0.554 141 D N -0.266 120.159 120.400 0.043 0.000 2.202 141 D HA -0.061 4.579 4.640 -0.000 0.000 0.214 141 D C 1.538 177.798 176.300 -0.068 0.000 0.967 141 D CA 0.995 54.997 54.000 0.003 0.000 0.871 141 D CB -0.213 40.586 40.800 -0.003 0.000 1.020 141 D HN 0.269 nan 8.370 nan 0.000 0.474 142 K N 0.891 121.200 120.400 -0.152 0.000 2.486 142 K HA 0.008 4.328 4.320 -0.000 0.000 0.194 142 K C 0.224 176.670 176.600 -0.258 0.000 1.033 142 K CA -0.070 56.106 56.287 -0.184 0.000 1.004 142 K CB -0.035 32.345 32.500 -0.201 0.000 0.798 142 K HN 0.119 nan 8.250 nan 0.000 0.495 143 N N 1.961 120.466 118.700 -0.324 0.000 2.714 143 N HA -0.205 4.535 4.740 -0.000 0.000 0.253 143 N C -1.293 173.834 175.510 -0.638 0.000 1.024 143 N CA 0.786 53.647 53.050 -0.315 0.000 0.726 143 N CB -0.596 37.866 38.487 -0.042 0.000 0.908 143 N HN 0.569 nan 8.380 nan 0.000 0.542 144 E N -0.934 118.426 120.200 -1.399 0.000 2.437 144 E HA 0.257 4.607 4.350 -0.000 0.000 0.280 144 E C -1.164 174.372 176.600 -1.774 0.000 1.044 144 E CA -1.025 54.540 56.400 -1.391 0.000 0.826 144 E CB 0.217 29.586 29.700 -0.552 0.000 1.358 144 E HN 0.190 nan 8.360 nan 0.000 0.459 145 W N 1.792 122.619 121.300 -0.787 0.000 2.251 145 W HA 0.228 4.888 4.660 -0.000 0.000 0.327 145 W C 0.504 176.827 176.519 -0.327 0.000 1.361 145 W CA -0.268 56.864 57.345 -0.355 0.000 1.234 145 W CB 0.647 30.073 29.460 -0.056 0.000 1.212 145 W HN 0.184 nan 8.180 nan 0.000 0.557 146 K N 4.008 124.405 120.400 -0.005 0.000 2.511 146 K HA -0.076 4.244 4.320 -0.000 0.000 0.280 146 K C 0.417 177.023 176.600 0.010 0.000 1.008 146 K CA 0.247 56.509 56.287 -0.042 0.000 1.050 146 K CB 0.381 32.882 32.500 0.000 0.000 0.889 146 K HN 0.364 nan 8.250 nan 0.000 0.484 147 K N 0.000 120.384 120.400 -0.026 0.000 2.780 147 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 147 K CA 0.000 56.279 56.287 -0.012 0.000 0.838 147 K CB 0.000 32.484 32.500 -0.026 0.000 1.064 147 K HN 0.000 nan 8.250 nan 0.000 0.543