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 1vs8_1_J DATA FIRST_RESID 1 DATA SEQUENCE MKTFTAKPET VKRDWYVVDA TGKTLGRLAT ELARRLRGKH KAEYTPHVDT DATA SEQUENCE GDYIIVLNAD KVAVTGNKRT DKVYYHHTGH IGGIKQATFE EMIARRPERV DATA SEQUENCE IEIAVKGMLP KGPLGRAMFR KLKVYAGNEH NHAAQQPQVL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.289 176.300 -0.019 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 K N -0.570 119.809 120.400 -0.034 0.000 2.989 2 K HA 0.896 5.216 4.320 0.000 0.000 0.260 2 K C -0.673 175.835 176.600 -0.153 0.000 0.982 2 K CA -0.644 55.596 56.287 -0.078 0.000 1.553 2 K CB 0.705 33.164 32.500 -0.069 0.000 3.152 2 K HN 0.756 nan 8.250 nan 0.000 0.970 3 T N 1.211 115.622 114.554 -0.239 0.000 3.041 3 T HA 0.267 4.617 4.350 0.000 0.000 0.321 3 T C 0.050 174.438 174.700 -0.520 0.000 1.184 3 T CA -0.677 61.088 62.100 -0.559 0.000 1.050 3 T CB 0.557 68.956 68.868 -0.781 0.000 1.159 3 T HN 0.379 nan 8.240 nan 0.000 0.469 4 F N 1.439 121.388 119.950 -0.002 0.000 2.001 4 F HA 0.432 4.959 4.527 0.000 0.000 0.303 4 F C 1.136 176.937 175.800 0.001 0.000 1.520 4 F CA 0.570 58.569 58.000 -0.001 0.000 1.196 4 F CB -0.957 38.042 39.000 -0.001 0.000 0.943 4 F HN 0.624 nan 8.300 nan 0.000 0.549 5 T N -1.629 113.264 114.554 0.565 0.000 3.003 5 T HA 0.556 4.906 4.350 0.000 0.000 0.354 5 T C -1.772 173.166 174.700 0.396 0.000 1.651 5 T CA -0.401 61.902 62.100 0.338 0.000 1.103 5 T CB 0.615 69.583 68.868 0.167 0.000 1.450 5 T HN 1.039 nan 8.240 nan 0.000 0.484 6 A N 4.432 127.402 122.820 0.250 0.000 2.621 6 A HA 0.635 4.955 4.320 0.000 0.000 0.329 6 A C 0.715 178.302 177.584 0.005 0.000 1.458 6 A CA -0.391 51.700 52.037 0.091 0.000 1.052 6 A CB -0.293 18.767 19.000 0.101 0.000 1.142 6 A HN 0.721 nan 8.150 nan 0.000 0.523 7 K N 3.045 123.421 120.400 -0.040 0.000 3.257 7 K HA 0.178 4.498 4.320 0.000 0.000 0.196 7 K C -2.275 174.242 176.600 -0.138 0.000 1.089 7 K CA -0.574 55.648 56.287 -0.108 0.000 0.959 7 K CB 0.474 32.908 32.500 -0.109 0.000 0.719 7 K HN 0.403 nan 8.250 nan 0.000 0.446 8 P HA -0.247 nan 4.420 nan 0.000 0.203 8 P C 0.908 178.130 177.300 -0.130 0.000 1.087 8 P CA 1.623 64.653 63.100 -0.117 0.000 0.952 8 P CB 0.306 31.933 31.700 -0.121 0.000 0.758 9 E N -1.351 118.772 120.200 -0.128 0.000 2.535 9 E HA 0.057 4.407 4.350 0.000 0.000 0.216 9 E C 0.300 176.817 176.600 -0.137 0.000 0.845 9 E CA 0.894 57.215 56.400 -0.131 0.000 1.306 9 E CB 0.701 30.352 29.700 -0.083 0.000 1.291 9 E HN 0.403 nan 8.360 nan 0.000 0.635 10 T N -2.054 112.431 114.554 -0.115 0.000 0.541 10 T HA -0.287 4.063 4.350 0.000 0.000 0.774 10 T C 0.375 175.051 174.700 -0.040 0.000 0.992 10 T CA 1.035 63.087 62.100 -0.081 0.000 4.077 10 T CB -1.069 67.728 68.868 -0.118 0.000 2.303 10 T HN 0.614 nan 8.240 nan 0.000 0.398 11 V N -0.492 119.419 119.914 -0.004 0.000 5.972 11 V HA 0.167 4.287 4.120 0.000 0.000 0.979 11 V C -0.180 175.938 176.094 0.040 0.000 2.720 11 V CA 0.383 62.693 62.300 0.018 0.000 4.914 11 V CB -0.256 31.575 31.823 0.014 0.000 0.501 11 V HN 1.016 nan 8.190 nan 0.000 0.667 12 K N 2.822 123.254 120.400 0.053 0.000 2.199 12 K HA 0.245 4.565 4.320 0.000 0.000 0.226 12 K C 0.567 177.199 176.600 0.054 0.000 1.237 12 K CA 0.144 56.468 56.287 0.063 0.000 1.170 12 K CB -0.539 32.011 32.500 0.082 0.000 1.418 12 K HN 0.579 nan 8.250 nan 0.000 0.255 13 R N 0.930 121.451 120.500 0.036 0.000 2.774 13 R HA 0.172 4.512 4.340 0.000 0.000 0.269 13 R C 0.128 176.334 176.300 -0.156 0.000 1.068 13 R CA 0.029 56.168 56.100 0.064 0.000 1.180 13 R CB 0.536 30.770 30.300 -0.110 0.000 1.077 13 R HN 0.357 nan 8.270 nan 0.000 0.513 14 D N -0.866 119.443 120.400 -0.151 0.000 2.636 14 D HA 0.239 4.879 4.640 0.000 0.000 0.275 14 D C -0.222 175.694 176.300 -0.639 0.000 1.130 14 D CA -0.424 53.387 54.000 -0.316 0.000 1.031 14 D CB 1.015 41.980 40.800 0.275 0.000 1.451 14 D HN 0.595 nan 8.370 nan 0.000 0.505 15 W N -1.152 120.187 121.300 0.065 0.000 2.036 15 W HA 0.254 4.914 4.660 0.000 0.000 0.298 15 W C -0.241 176.270 176.519 -0.013 0.000 0.885 15 W CA -0.638 56.696 57.345 -0.018 0.000 1.488 15 W CB -0.574 28.827 29.460 -0.097 0.000 1.079 15 W HN 0.159 nan 8.180 nan 0.000 0.506 16 Y N 1.193 121.611 120.300 0.196 0.000 2.890 16 Y HA 0.084 4.634 4.550 0.000 0.000 0.341 16 Y C 0.934 176.911 175.900 0.128 0.000 1.269 16 Y CA 0.423 58.608 58.100 0.142 0.000 1.517 16 Y CB 0.361 38.874 38.460 0.089 0.000 1.314 16 Y HN -0.302 nan 8.280 nan 0.000 0.622 17 V N 3.710 123.786 119.914 0.269 0.000 2.383 17 V HA 0.107 4.227 4.120 0.000 0.000 0.261 17 V C -0.681 175.518 176.094 0.176 0.000 0.987 17 V CA -0.841 61.589 62.300 0.218 0.000 0.853 17 V CB 0.561 32.524 31.823 0.233 0.000 1.095 17 V HN 0.535 nan 8.190 nan 0.000 0.461 18 V N 3.842 123.851 119.914 0.159 0.000 2.420 18 V HA -0.007 4.113 4.120 0.000 0.000 0.274 18 V C 1.437 177.585 176.094 0.090 0.000 1.003 18 V CA 0.477 62.843 62.300 0.109 0.000 1.092 18 V CB 0.103 31.971 31.823 0.074 0.000 1.002 18 V HN 0.747 nan 8.190 nan 0.000 0.473 19 D N 5.493 125.937 120.400 0.073 0.000 2.088 19 D HA -0.186 4.454 4.640 0.000 0.000 0.191 19 D C 1.776 178.104 176.300 0.047 0.000 0.992 19 D CA 1.602 55.633 54.000 0.052 0.000 0.831 19 D CB -0.113 40.709 40.800 0.036 0.000 0.973 19 D HN 0.885 nan 8.370 nan 0.000 0.447 20 A N 0.159 123.003 122.820 0.041 0.000 2.790 20 A HA -0.234 4.086 4.320 0.000 0.000 0.277 20 A C 1.471 179.074 177.584 0.032 0.000 1.435 20 A CA 1.736 53.795 52.037 0.036 0.000 0.877 20 A CB -2.646 16.379 19.000 0.042 0.000 1.007 20 A HN 0.444 nan 8.150 nan 0.000 0.613 21 T N -3.379 111.191 114.554 0.026 0.000 3.308 21 T HA 0.444 4.794 4.350 0.000 0.000 0.255 21 T C 1.115 175.825 174.700 0.016 0.000 1.162 21 T CA 1.343 63.455 62.100 0.019 0.000 1.031 21 T CB -0.169 68.706 68.868 0.011 0.000 0.973 21 T HN 1.958 nan 8.240 nan 0.000 0.544 22 G N 0.291 109.102 108.800 0.018 0.000 2.896 22 G HA2 0.350 4.310 3.960 0.000 0.000 0.247 22 G HA3 0.350 4.310 3.960 0.000 0.000 0.247 22 G C -0.013 174.898 174.900 0.018 0.000 1.187 22 G CA -0.865 44.245 45.100 0.016 0.000 0.837 22 G HN -0.000 nan 8.290 nan 0.000 0.559 23 K N 0.666 121.075 120.400 0.015 0.000 2.589 23 K HA -0.048 4.272 4.320 0.000 0.000 0.195 23 K C 0.902 177.512 176.600 0.017 0.000 1.040 23 K CA 1.146 57.442 56.287 0.016 0.000 0.950 23 K CB -0.448 32.060 32.500 0.013 0.000 0.781 23 K HN 0.478 nan 8.250 nan 0.000 0.486 24 T N 0.854 115.419 114.554 0.019 0.000 3.455 24 T HA 0.261 4.611 4.350 0.000 0.000 0.286 24 T C 0.249 174.964 174.700 0.024 0.000 1.157 24 T CA -0.594 61.518 62.100 0.020 0.000 1.090 24 T CB -0.380 68.500 68.868 0.020 0.000 1.112 24 T HN -0.065 nan 8.240 nan 0.000 0.779 25 L N -0.458 120.780 121.223 0.024 0.000 2.230 25 L HA 0.988 5.328 4.340 0.000 0.000 0.255 25 L C 1.083 177.969 176.870 0.027 0.000 1.039 25 L CA -0.666 54.192 54.840 0.030 0.000 0.846 25 L CB 0.234 42.314 42.059 0.035 0.000 1.419 25 L HN 0.708 nan 8.230 nan 0.000 0.435 26 G N 1.257 110.076 108.800 0.032 0.000 2.595 26 G HA2 -0.344 3.616 3.960 0.000 0.000 0.297 26 G HA3 -0.344 3.616 3.960 0.000 0.000 0.297 26 G C 1.063 175.975 174.900 0.021 0.000 1.181 26 G CA 0.735 45.850 45.100 0.025 0.000 0.963 26 G HN 0.978 nan 8.290 nan 0.000 0.541 27 R N 1.335 121.844 120.500 0.014 0.000 2.185 27 R HA -0.086 4.254 4.340 0.000 0.000 0.247 27 R C 2.529 178.835 176.300 0.010 0.000 1.159 27 R CA 1.838 57.944 56.100 0.010 0.000 0.988 27 R CB -1.051 29.253 30.300 0.006 0.000 0.871 27 R HN 0.824 nan 8.270 nan 0.000 0.458 28 L N 1.500 122.731 121.223 0.013 0.000 2.137 28 L HA -0.165 4.175 4.340 0.000 0.000 0.213 28 L C 2.220 179.097 176.870 0.012 0.000 1.085 28 L CA 2.318 57.166 54.840 0.013 0.000 0.760 28 L CB -1.031 41.039 42.059 0.019 0.000 0.893 28 L HN 0.273 nan 8.230 nan 0.000 0.434 29 A N 0.199 123.030 122.820 0.020 0.000 1.883 29 A HA -0.277 4.043 4.320 0.000 0.000 0.217 29 A C 2.376 179.966 177.584 0.010 0.000 1.186 29 A CA 2.923 54.974 52.037 0.023 0.000 0.624 29 A CB -1.252 17.770 19.000 0.037 0.000 0.822 29 A HN 0.691 nan 8.150 nan 0.000 0.444 30 T N -2.000 112.557 114.554 0.005 0.000 2.653 30 T HA -0.266 4.084 4.350 0.000 0.000 0.268 30 T C 1.664 176.352 174.700 -0.019 0.000 1.035 30 T CA 1.925 64.022 62.100 -0.004 0.000 1.154 30 T CB -0.444 68.421 68.868 -0.005 0.000 0.862 30 T HN 0.437 nan 8.240 nan 0.000 0.441 31 E N 1.221 121.408 120.200 -0.022 0.000 2.058 31 E HA -0.024 4.326 4.350 0.000 0.000 0.194 31 E C 2.150 178.716 176.600 -0.057 0.000 0.997 31 E CA 1.146 57.523 56.400 -0.039 0.000 0.801 31 E CB -0.660 29.021 29.700 -0.032 0.000 0.746 31 E HN 0.624 nan 8.360 nan 0.000 0.450 32 L N -0.432 120.767 121.223 -0.040 0.000 2.042 32 L HA -0.204 4.136 4.340 0.000 0.000 0.210 32 L C 2.416 179.248 176.870 -0.063 0.000 1.076 32 L CA 1.249 56.059 54.840 -0.051 0.000 0.749 32 L CB -0.541 41.503 42.059 -0.025 0.000 0.893 32 L HN 0.180 nan 8.230 nan 0.000 0.432 33 A N -0.518 122.278 122.820 -0.040 0.000 1.872 33 A HA -0.130 4.190 4.320 0.000 0.000 0.214 33 A C 2.414 179.957 177.584 -0.068 0.000 1.187 33 A CA 0.926 52.940 52.037 -0.037 0.000 0.614 33 A CB -0.371 18.625 19.000 -0.007 0.000 0.826 33 A HN 0.172 nan 8.150 nan 0.000 0.442 34 R N -0.589 119.871 120.500 -0.066 0.000 2.091 34 R HA -0.079 4.261 4.340 0.000 0.000 0.238 34 R C 2.070 178.290 176.300 -0.134 0.000 1.136 34 R CA 1.565 57.616 56.100 -0.083 0.000 0.959 34 R CB -0.563 29.701 30.300 -0.061 0.000 0.856 34 R HN 0.357 nan 8.270 nan 0.000 0.437 35 R N 0.285 120.697 120.500 -0.148 0.000 2.280 35 R HA 0.026 4.366 4.340 0.000 0.000 0.207 35 R C 1.644 177.796 176.300 -0.246 0.000 1.043 35 R CA 0.453 56.429 56.100 -0.208 0.000 1.006 35 R CB -0.327 29.836 30.300 -0.228 0.000 0.885 35 R HN 0.056 nan 8.270 nan 0.000 0.467 36 L N -0.398 120.702 121.223 -0.205 0.000 2.209 36 L HA 0.107 4.447 4.340 0.000 0.000 0.207 36 L C 1.773 178.475 176.870 -0.280 0.000 1.094 36 L CA 1.425 56.136 54.840 -0.214 0.000 0.790 36 L CB -0.181 41.799 42.059 -0.132 0.000 0.932 36 L HN 0.006 nan 8.230 nan 0.000 0.447 37 R N -0.461 119.877 120.500 -0.270 0.000 2.254 37 R HA 0.334 4.674 4.340 0.000 0.000 0.195 37 R C 0.301 176.234 176.300 -0.613 0.000 0.957 37 R CA 0.741 56.653 56.100 -0.314 0.000 1.024 37 R CB 0.025 30.247 30.300 -0.131 0.000 0.952 37 R HN 0.294 nan 8.270 nan 0.000 0.484 38 G N 2.405 110.901 108.800 -0.506 0.000 2.894 38 G HA2 -0.223 3.737 3.960 0.000 0.000 0.263 38 G HA3 -0.223 3.737 3.960 0.000 0.000 0.263 38 G C 0.291 175.068 174.900 -0.206 0.000 1.013 38 G CA 0.327 45.139 45.100 -0.480 0.000 1.226 38 G HN 0.268 nan 8.290 nan 0.000 0.563 39 K N 0.726 121.053 120.400 -0.123 0.000 1.991 39 K HA 0.001 4.321 4.320 0.000 0.000 0.208 39 K C 1.995 178.618 176.600 0.037 0.000 1.038 39 K CA 1.045 57.310 56.287 -0.037 0.000 0.943 39 K CB -0.245 32.236 32.500 -0.031 0.000 0.736 39 K HN 0.679 nan 8.250 nan 0.000 0.440 40 H N 0.671 119.707 119.070 -0.058 0.000 2.394 40 H HA -0.173 4.383 4.556 0.000 0.000 0.297 40 H C -0.314 175.011 175.328 -0.005 0.000 1.113 40 H CA 1.555 57.587 56.048 -0.026 0.000 1.277 40 H CB 0.185 29.932 29.762 -0.024 0.000 1.370 40 H HN 0.137 nan 8.280 nan 0.000 0.506 41 K N -0.981 119.375 120.400 -0.073 0.000 6.236 41 K HA -0.184 4.136 4.320 0.000 0.000 0.607 41 K C 0.404 176.872 176.600 -0.220 0.000 1.570 41 K CA 0.410 56.643 56.287 -0.090 0.000 1.551 41 K CB -0.915 31.581 32.500 -0.007 0.000 1.812 41 K HN 0.490 nan 8.250 nan 0.000 0.338 42 A N 4.036 126.762 122.820 -0.157 0.000 2.167 42 A HA -0.017 4.303 4.320 0.000 0.000 0.214 42 A C 1.137 178.688 177.584 -0.055 0.000 1.151 42 A CA 1.740 53.686 52.037 -0.152 0.000 0.735 42 A CB -0.308 18.664 19.000 -0.047 0.000 0.802 42 A HN 0.911 nan 8.150 nan 0.000 0.467 43 E N -4.839 115.362 120.200 0.003 0.000 1.570 43 E HA -0.010 4.340 4.350 0.000 0.000 0.194 43 E C 0.196 176.825 176.600 0.049 0.000 0.858 43 E CA -0.599 55.814 56.400 0.021 0.000 1.097 43 E CB -0.688 29.019 29.700 0.011 0.000 3.858 43 E HN 0.242 nan 8.360 nan 0.000 0.680 44 Y N 2.358 122.627 120.300 -0.053 0.000 2.116 44 Y HA 0.207 4.757 4.550 0.000 0.000 0.376 44 Y C 0.139 176.020 175.900 -0.032 0.000 1.230 44 Y CA 1.840 59.908 58.100 -0.053 0.000 1.679 44 Y CB 0.654 39.075 38.460 -0.064 0.000 1.404 44 Y HN 0.047 nan 8.280 nan 0.000 0.755 45 T N 2.052 116.717 114.554 0.186 0.000 3.486 45 T HA 0.150 4.500 4.350 0.000 0.000 0.375 45 T C -2.363 172.478 174.700 0.234 0.000 1.459 45 T CA -0.774 61.418 62.100 0.153 0.000 1.151 45 T CB 1.524 70.409 68.868 0.028 0.000 1.336 45 T HN 0.300 nan 8.240 nan 0.000 0.477 46 P HA -0.198 nan 4.420 nan 0.000 0.222 46 P C 0.975 178.383 177.300 0.180 0.000 1.139 46 P CA 1.300 64.519 63.100 0.198 0.000 0.790 46 P CB 0.067 31.842 31.700 0.125 0.000 0.757 47 H N -1.871 117.234 119.070 0.058 0.000 2.486 47 H HA 0.122 4.678 4.556 0.000 0.000 0.287 47 H C 0.346 175.656 175.328 -0.029 0.000 1.010 47 H CA 0.251 56.306 56.048 0.012 0.000 1.324 47 H CB -0.528 29.229 29.762 -0.009 0.000 1.446 47 H HN -0.206 nan 8.280 nan 0.000 0.537 48 V N 3.648 123.130 119.914 -0.720 0.000 2.834 48 V HA 0.095 4.215 4.120 0.000 0.000 0.301 48 V C 0.525 176.400 176.094 -0.364 0.000 1.066 48 V CA -0.368 61.470 62.300 -0.770 0.000 1.052 48 V CB 1.261 32.584 31.823 -0.833 0.000 1.021 48 V HN 0.562 nan 8.190 nan 0.000 0.480 49 D N 1.001 121.254 120.400 -0.244 0.000 2.372 49 D HA 0.194 4.834 4.640 0.000 0.000 0.243 49 D C -0.347 175.971 176.300 0.029 0.000 1.297 49 D CA 0.003 53.967 54.000 -0.061 0.000 0.958 49 D CB 0.562 41.326 40.800 -0.061 0.000 1.114 49 D HN 0.647 nan 8.370 nan 0.000 0.496 50 T N -1.383 113.197 114.554 0.043 0.000 2.007 50 T HA 0.108 4.458 4.350 0.000 0.000 0.602 50 T C 0.570 175.235 174.700 -0.058 0.000 0.902 50 T CA 0.084 62.188 62.100 0.006 0.000 3.184 50 T CB -1.251 67.703 68.868 0.143 0.000 1.926 50 T HN 0.777 nan 8.240 nan 0.000 0.512 51 G N 1.468 110.106 108.800 -0.270 0.000 2.920 51 G HA2 0.380 4.340 3.960 0.000 0.000 0.208 51 G HA3 0.380 4.340 3.960 0.000 0.000 0.208 51 G C 0.086 174.760 174.900 -0.378 0.000 1.159 51 G CA 0.247 45.172 45.100 -0.291 0.000 0.784 51 G HN 0.995 nan 8.290 nan 0.000 0.535 52 D N -0.886 119.236 120.400 -0.464 0.000 2.956 52 D HA -0.174 4.466 4.640 0.000 0.000 0.240 52 D C -0.357 175.787 176.300 -0.259 0.000 1.141 52 D CA 0.291 54.089 54.000 -0.335 0.000 0.820 52 D CB -2.140 38.500 40.800 -0.267 0.000 0.988 52 D HN 0.547 nan 8.370 nan 0.000 0.417 53 Y N -0.558 119.693 120.300 -0.083 0.000 3.147 53 Y HA -0.113 4.437 4.550 0.000 0.000 0.363 53 Y C 1.577 177.474 175.900 -0.005 0.000 1.228 53 Y CA 0.455 58.515 58.100 -0.067 0.000 1.590 53 Y CB -0.005 38.389 38.460 -0.110 0.000 1.111 53 Y HN 0.246 nan 8.280 nan 0.000 0.604 54 I N 4.048 124.689 120.570 0.118 0.000 3.042 54 I HA 0.509 4.679 4.170 0.000 0.000 0.310 54 I C -0.623 175.563 176.117 0.115 0.000 1.117 54 I CA -1.077 60.289 61.300 0.110 0.000 1.003 54 I CB 2.485 40.493 38.000 0.012 0.000 1.228 54 I HN 0.416 nan 8.210 nan 0.000 0.443 55 I N 4.193 124.848 120.570 0.142 0.000 2.503 55 I HA 0.243 4.413 4.170 0.000 0.000 0.282 55 I C -0.873 175.343 176.117 0.165 0.000 1.059 55 I CA -0.591 60.808 61.300 0.165 0.000 1.081 55 I CB 1.897 40.000 38.000 0.172 0.000 1.210 55 I HN 0.093 nan 8.210 nan 0.000 0.450 56 V N 6.766 126.769 119.914 0.147 0.000 2.408 56 V HA 0.255 4.375 4.120 0.000 0.000 0.267 56 V C 0.266 176.456 176.094 0.161 0.000 1.047 56 V CA -0.282 62.092 62.300 0.123 0.000 0.937 56 V CB 1.287 33.159 31.823 0.081 0.000 0.999 56 V HN 0.399 nan 8.190 nan 0.000 0.472 57 L N 5.448 126.742 121.223 0.117 0.000 2.454 57 L HA 0.517 4.857 4.340 0.000 0.000 0.256 57 L C 1.028 177.941 176.870 0.073 0.000 1.136 57 L CA 0.783 55.677 54.840 0.089 0.000 0.804 57 L CB 0.738 42.809 42.059 0.021 0.000 1.181 57 L HN 0.785 nan 8.230 nan 0.000 0.469 58 N N 1.334 120.067 118.700 0.054 0.000 3.348 58 N HA -0.413 4.327 4.740 0.000 0.000 0.192 58 N C 1.064 176.604 175.510 0.051 0.000 0.298 58 N CA 3.470 56.541 53.050 0.034 0.000 2.113 58 N CB -1.421 37.078 38.487 0.019 0.000 1.347 58 N HN 1.052 nan 8.380 nan 0.000 0.389 59 A N -1.025 121.825 122.820 0.050 0.000 3.292 59 A HA -0.344 3.976 4.320 0.000 0.000 0.241 59 A C 0.993 178.599 177.584 0.037 0.000 0.569 59 A CA 2.757 54.825 52.037 0.051 0.000 1.149 59 A CB -2.621 16.420 19.000 0.067 0.000 1.321 59 A HN 0.998 nan 8.150 nan 0.000 0.679 60 D N -0.952 119.465 120.400 0.028 0.000 2.368 60 D HA 0.124 4.764 4.640 0.000 0.000 0.250 60 D C 0.444 176.752 176.300 0.014 0.000 1.142 60 D CA 1.185 55.194 54.000 0.016 0.000 0.925 60 D CB 0.033 40.835 40.800 0.004 0.000 0.896 60 D HN 0.414 nan 8.370 nan 0.000 0.525 61 K N 0.835 121.247 120.400 0.020 0.000 2.615 61 K HA 0.339 4.659 4.320 0.000 0.000 0.249 61 K C -1.434 175.181 176.600 0.024 0.000 0.977 61 K CA -0.893 55.405 56.287 0.018 0.000 0.833 61 K CB 2.142 34.649 32.500 0.013 0.000 1.208 61 K HN 0.025 nan 8.250 nan 0.000 0.443 62 V N 0.201 120.130 119.914 0.026 0.000 2.924 62 V HA 0.594 4.714 4.120 0.000 0.000 0.300 62 V C 0.620 176.731 176.094 0.028 0.000 1.227 62 V CA -0.535 61.783 62.300 0.030 0.000 0.954 62 V CB 1.370 33.216 31.823 0.039 0.000 1.055 62 V HN 0.558 nan 8.190 nan 0.000 0.429 63 A N 2.900 125.734 122.820 0.024 0.000 2.014 63 A HA 0.440 4.760 4.320 0.000 0.000 0.218 63 A C 1.163 178.762 177.584 0.025 0.000 1.163 63 A CA 1.389 53.438 52.037 0.021 0.000 0.652 63 A CB -0.524 18.486 19.000 0.017 0.000 0.808 63 A HN 2.142 nan 8.150 nan 0.000 0.449 64 V N -1.993 117.939 119.914 0.030 0.000 3.833 64 V HA -0.287 3.833 4.120 0.000 0.000 0.545 64 V C 1.241 177.349 176.094 0.025 0.000 0.683 64 V CA 0.952 63.272 62.300 0.034 0.000 2.113 64 V CB -2.185 29.664 31.823 0.042 0.000 2.499 64 V HN 1.151 nan 8.190 nan 0.000 0.521 65 T N -0.710 113.858 114.554 0.023 0.000 3.681 65 T HA 0.342 4.692 4.350 0.000 0.000 0.423 65 T C 1.375 176.083 174.700 0.013 0.000 1.156 65 T CA 0.926 63.035 62.100 0.015 0.000 1.072 65 T CB -0.083 68.791 68.868 0.011 0.000 1.505 65 T HN 2.097 nan 8.240 nan 0.000 0.516 66 G N -0.362 108.443 108.800 0.009 0.000 2.623 66 G HA2 0.057 4.017 3.960 0.000 0.000 0.214 66 G HA3 0.057 4.017 3.960 0.000 0.000 0.214 66 G C 1.116 176.019 174.900 0.005 0.000 1.138 66 G CA 0.272 45.375 45.100 0.006 0.000 0.794 66 G HN 0.685 nan 8.290 nan 0.000 0.535 67 N N -1.568 117.137 118.700 0.007 0.000 1.872 67 N HA 0.043 4.783 4.740 0.000 0.000 0.223 67 N C 1.270 176.787 175.510 0.011 0.000 1.424 67 N CA -0.276 52.778 53.050 0.005 0.000 0.710 67 N CB 0.192 38.678 38.487 -0.001 0.000 1.074 67 N HN -0.143 nan 8.380 nan 0.000 0.544 68 K N 0.791 121.202 120.400 0.018 0.000 2.585 68 K HA 0.079 4.399 4.320 0.000 0.000 0.194 68 K C 1.507 178.138 176.600 0.051 0.000 1.037 68 K CA 0.212 56.517 56.287 0.030 0.000 0.964 68 K CB 0.154 32.669 32.500 0.026 0.000 0.787 68 K HN 0.198 nan 8.250 nan 0.000 0.488 69 R N -0.099 120.424 120.500 0.039 0.000 2.115 69 R HA -0.006 4.334 4.340 0.000 0.000 0.226 69 R C 1.090 177.417 176.300 0.044 0.000 1.100 69 R CA 1.217 57.344 56.100 0.045 0.000 0.980 69 R CB 0.215 30.532 30.300 0.028 0.000 0.875 69 R HN 0.064 nan 8.270 nan 0.000 0.445 70 T N -0.305 114.260 114.554 0.019 0.000 2.990 70 T HA 0.090 4.440 4.350 0.000 0.000 0.250 70 T C -0.098 174.580 174.700 -0.037 0.000 1.041 70 T CA 0.210 62.301 62.100 -0.015 0.000 1.010 70 T CB 0.507 69.348 68.868 -0.046 0.000 1.003 70 T HN 0.129 nan 8.240 nan 0.000 0.499 71 D N 1.517 121.921 120.400 0.007 0.000 2.891 71 D HA 0.168 4.808 4.640 0.000 0.000 0.332 71 D C -0.097 176.248 176.300 0.075 0.000 1.369 71 D CA -0.102 53.909 54.000 0.019 0.000 0.827 71 D CB 0.599 41.394 40.800 -0.010 0.000 1.141 71 D HN 0.249 nan 8.370 nan 0.000 0.464 72 K N 1.809 122.281 120.400 0.121 0.000 2.484 72 K HA 0.273 4.593 4.320 0.000 0.000 0.226 72 K C -0.280 176.389 176.600 0.114 0.000 1.031 72 K CA -0.457 55.879 56.287 0.081 0.000 1.026 72 K CB 1.267 33.808 32.500 0.068 0.000 1.412 72 K HN -0.100 nan 8.250 nan 0.000 0.492 73 V N 3.522 123.444 119.914 0.013 0.000 3.376 73 V HA 0.031 4.151 4.120 0.000 0.000 0.303 73 V C -0.068 175.874 176.094 -0.254 0.000 1.100 73 V CA 0.722 62.908 62.300 -0.190 0.000 1.126 73 V CB 0.689 32.169 31.823 -0.572 0.000 1.085 73 V HN 0.818 nan 8.190 nan 0.000 0.480 74 Y N 1.521 121.519 120.300 -0.504 0.000 2.784 74 Y HA 0.413 4.963 4.550 0.000 0.000 0.267 74 Y C -0.159 175.579 175.900 -0.270 0.000 1.117 74 Y CA -0.098 57.805 58.100 -0.327 0.000 1.231 74 Y CB -0.160 38.154 38.460 -0.244 0.000 1.441 74 Y HN 0.692 nan 8.280 nan 0.000 0.469 75 Y N 0.566 120.862 120.300 -0.005 0.000 2.548 75 Y HA -0.325 4.225 4.550 0.000 0.000 0.024 75 Y C 0.699 176.526 175.900 -0.122 0.000 1.744 75 Y CA 0.642 58.722 58.100 -0.033 0.000 1.389 75 Y CB -0.682 37.760 38.460 -0.030 0.000 2.037 75 Y HN 0.357 nan 8.280 nan 0.000 0.260 76 H N 0.820 120.035 119.070 0.241 0.000 2.627 76 H HA 0.038 4.594 4.556 0.000 0.000 0.211 76 H C 0.073 175.522 175.328 0.201 0.000 0.873 76 H CA 0.796 56.944 56.048 0.166 0.000 0.969 76 H CB 0.500 30.320 29.762 0.096 0.000 1.328 76 H HN 0.778 nan 8.280 nan 0.000 0.423 77 H N 1.433 120.622 119.070 0.198 0.000 3.643 77 H HA -0.179 4.377 4.556 0.000 0.000 0.298 77 H C 0.797 176.185 175.328 0.100 0.000 0.802 77 H CA 0.498 56.614 56.048 0.112 0.000 0.890 77 H CB -0.055 29.747 29.762 0.068 0.000 1.436 77 H HN 0.557 nan 8.280 nan 0.000 0.324 78 T N 1.375 115.805 114.554 -0.207 0.000 5.610 78 T HA 0.238 4.588 4.350 0.000 0.000 0.419 78 T C 1.720 176.383 174.700 -0.062 0.000 0.955 78 T CA 0.827 62.872 62.100 -0.093 0.000 0.885 78 T CB -0.257 68.570 68.868 -0.068 0.000 1.306 78 T HN 0.812 nan 8.240 nan 0.000 0.393 79 G N -0.602 108.217 108.800 0.031 0.000 2.828 79 G HA2 0.164 4.124 3.960 0.000 0.000 0.201 79 G HA3 0.164 4.124 3.960 0.000 0.000 0.201 79 G C 0.002 174.881 174.900 -0.035 0.000 1.102 79 G CA -0.292 44.816 45.100 0.015 0.000 0.815 79 G HN 0.790 nan 8.290 nan 0.000 0.590 80 H N 1.385 120.416 119.070 -0.065 0.000 3.157 80 H HA 0.274 4.830 4.556 0.000 0.000 0.260 80 H C 1.399 176.686 175.328 -0.067 0.000 1.232 80 H CA -0.505 55.517 56.048 -0.044 0.000 1.488 80 H CB 0.667 30.404 29.762 -0.041 0.000 1.548 80 H HN 0.212 nan 8.280 nan 0.000 0.487 81 I N 2.722 123.337 120.570 0.074 0.000 2.352 81 I HA -0.355 3.815 4.170 0.000 0.000 0.214 81 I C 1.861 178.010 176.117 0.053 0.000 0.961 81 I CA 2.105 63.461 61.300 0.094 0.000 1.290 81 I CB -0.593 37.481 38.000 0.123 0.000 0.997 81 I HN 0.858 nan 8.210 nan 0.000 0.375 82 G N 0.326 109.162 108.800 0.059 0.000 2.380 82 G HA2 -0.243 3.717 3.960 0.000 0.000 0.298 82 G HA3 -0.243 3.717 3.960 0.000 0.000 0.298 82 G C 0.988 175.908 174.900 0.033 0.000 0.989 82 G CA 0.797 45.921 45.100 0.040 0.000 0.836 82 G HN 1.856 nan 8.290 nan 0.000 0.511 83 G N -1.197 107.635 108.800 0.054 0.000 2.341 83 G HA2 -0.166 3.794 3.960 0.000 0.000 0.292 83 G HA3 -0.166 3.794 3.960 0.000 0.000 0.292 83 G C 1.089 176.013 174.900 0.040 0.000 1.021 83 G CA 1.079 46.214 45.100 0.058 0.000 0.905 83 G HN 1.857 nan 8.290 nan 0.000 0.508 84 I N -2.116 118.458 120.570 0.006 0.000 2.130 84 I HA 0.384 4.554 4.170 0.000 0.000 0.232 84 I C 1.319 177.442 176.117 0.009 0.000 1.064 84 I CA 1.025 62.310 61.300 -0.026 0.000 1.338 84 I CB -0.428 37.515 38.000 -0.094 0.000 1.084 84 I HN 0.382 nan 8.210 nan 0.000 0.404 85 K N 2.034 122.433 120.400 -0.001 0.000 5.760 85 K HA -0.226 4.094 4.320 0.000 0.000 0.466 85 K C -0.290 176.381 176.600 0.119 0.000 1.122 85 K CA 1.295 57.665 56.287 0.138 0.000 1.299 85 K CB -1.106 31.497 32.500 0.171 0.000 1.874 85 K HN 0.824 nan 8.250 nan 0.000 0.355 86 Q N 2.437 122.307 119.800 0.116 0.000 2.314 86 Q HA 0.581 4.921 4.340 0.000 0.000 0.258 86 Q C -0.410 175.689 176.000 0.164 0.000 0.954 86 Q CA -0.100 55.765 55.803 0.103 0.000 0.890 86 Q CB 1.687 30.470 28.738 0.074 0.000 1.210 86 Q HN 0.593 nan 8.270 nan 0.000 0.410 87 A N 2.839 125.692 122.820 0.055 0.000 2.393 87 A HA 0.757 5.077 4.320 0.000 0.000 0.306 87 A C -0.927 176.438 177.584 -0.364 0.000 1.050 87 A CA -0.626 51.355 52.037 -0.093 0.000 0.724 87 A CB 2.256 21.273 19.000 0.028 0.000 1.248 87 A HN 0.735 nan 8.150 nan 0.000 0.424 88 T N 1.911 116.172 114.554 -0.488 0.000 2.993 88 T HA 0.568 4.918 4.350 0.000 0.000 0.312 88 T C -0.683 173.705 174.700 -0.520 0.000 1.115 88 T CA -0.197 61.555 62.100 -0.581 0.000 1.027 88 T CB 0.577 69.284 68.868 -0.269 0.000 1.116 88 T HN 0.408 nan 8.240 nan 0.000 0.464 89 F N 0.801 120.737 119.950 -0.023 0.000 2.362 89 F HA 0.472 4.999 4.527 0.000 0.000 0.311 89 F C 2.032 177.844 175.800 0.021 0.000 1.161 89 F CA -0.950 57.052 58.000 0.003 0.000 1.085 89 F CB 0.623 39.619 39.000 -0.006 0.000 1.311 89 F HN 0.638 nan 8.300 nan 0.000 0.524 90 E N 0.187 120.536 120.200 0.248 0.000 2.072 90 E HA -0.157 4.193 4.350 0.000 0.000 0.190 90 E C 1.705 178.368 176.600 0.105 0.000 0.982 90 E CA 0.794 57.282 56.400 0.147 0.000 0.803 90 E CB 0.007 29.804 29.700 0.162 0.000 0.755 90 E HN 0.643 nan 8.360 nan 0.000 0.453 91 E N -0.119 120.155 120.200 0.123 0.000 2.396 91 E HA -0.155 4.195 4.350 0.000 0.000 0.200 91 E C 0.997 177.650 176.600 0.088 0.000 1.023 91 E CA 0.675 57.124 56.400 0.082 0.000 0.857 91 E CB 0.021 29.756 29.700 0.058 0.000 0.775 91 E HN 0.379 nan 8.360 nan 0.000 0.525 92 M N 0.637 120.313 119.600 0.127 0.000 2.723 92 M HA 0.179 4.659 4.480 0.000 0.000 0.270 92 M C 0.198 176.509 176.300 0.017 0.000 1.282 92 M CA 0.219 55.574 55.300 0.093 0.000 0.995 92 M CB 0.180 32.862 32.600 0.137 0.000 1.430 92 M HN -0.105 nan 8.290 nan 0.000 0.477 93 I N 0.515 121.089 120.570 0.007 0.000 2.661 93 I HA 0.225 4.395 4.170 0.000 0.000 0.292 93 I C 0.983 177.092 176.117 -0.013 0.000 1.189 93 I CA -0.118 61.165 61.300 -0.028 0.000 1.123 93 I CB 0.473 38.447 38.000 -0.043 0.000 1.709 93 I HN 0.219 nan 8.210 nan 0.000 0.566 94 A N 2.168 124.983 122.820 -0.009 0.000 2.259 94 A HA 0.209 4.529 4.320 0.000 0.000 0.213 94 A C 2.062 179.640 177.584 -0.010 0.000 1.209 94 A CA 0.124 52.158 52.037 -0.005 0.000 0.910 94 A CB 0.152 19.154 19.000 0.003 0.000 0.946 94 A HN 0.376 nan 8.150 nan 0.000 0.497 95 R N -0.596 119.894 120.500 -0.018 0.000 2.140 95 R HA 0.232 4.572 4.340 0.000 0.000 0.213 95 R C 1.018 177.304 176.300 -0.023 0.000 1.059 95 R CA 0.999 57.087 56.100 -0.019 0.000 1.000 95 R CB 0.005 30.290 30.300 -0.024 0.000 0.910 95 R HN 0.347 nan 8.270 nan 0.000 0.455 96 R N -0.526 119.956 120.500 -0.030 0.000 2.797 96 R HA 0.195 4.535 4.340 0.000 0.000 0.230 96 R C -2.398 173.883 176.300 -0.031 0.000 1.591 96 R CA -0.951 55.132 56.100 -0.029 0.000 1.501 96 R CB 0.749 31.028 30.300 -0.036 0.000 1.524 96 R HN -0.058 nan 8.270 nan 0.000 0.711 97 P HA -0.163 nan 4.420 nan 0.000 0.219 97 P C 0.260 177.559 177.300 -0.002 0.000 1.146 97 P CA 1.175 64.267 63.100 -0.014 0.000 0.808 97 P CB 0.415 32.113 31.700 -0.003 0.000 0.779 98 E N -0.491 119.711 120.200 0.004 0.000 2.058 98 E HA -0.210 4.140 4.350 0.000 0.000 0.194 98 E C 2.033 178.651 176.600 0.030 0.000 0.997 98 E CA 1.060 57.471 56.400 0.019 0.000 0.801 98 E CB -0.777 28.923 29.700 0.001 0.000 0.746 98 E HN 0.147 nan 8.360 nan 0.000 0.450 99 R N 0.800 121.306 120.500 0.010 0.000 2.162 99 R HA -0.164 4.176 4.340 0.000 0.000 0.245 99 R C 1.162 177.478 176.300 0.027 0.000 1.129 99 R CA 1.446 57.555 56.100 0.015 0.000 0.940 99 R CB -0.740 29.536 30.300 -0.039 0.000 0.875 99 R HN 0.203 nan 8.270 nan 0.000 0.437 100 V N 0.427 120.324 119.914 -0.027 0.000 3.484 100 V HA -0.153 3.967 4.120 0.000 0.000 0.304 100 V C 1.485 177.631 176.094 0.087 0.000 1.116 100 V CA 0.944 63.245 62.300 0.001 0.000 1.187 100 V CB 0.476 32.283 31.823 -0.027 0.000 1.062 100 V HN 0.622 nan 8.190 nan 0.000 0.489 101 I N -0.059 120.588 120.570 0.129 0.000 4.519 101 I HA -0.288 3.882 4.170 0.000 0.000 0.056 101 I C 1.841 178.052 176.117 0.157 0.000 0.610 101 I CA 2.114 63.488 61.300 0.122 0.000 0.951 101 I CB -2.146 35.907 38.000 0.088 0.000 0.858 101 I HN 0.808 nan 8.210 nan 0.000 0.164 102 E N 0.971 121.285 120.200 0.190 0.000 2.150 102 E HA -0.033 4.317 4.350 0.000 0.000 0.193 102 E C 2.200 179.046 176.600 0.409 0.000 0.985 102 E CA 1.211 57.825 56.400 0.357 0.000 0.814 102 E CB 0.037 29.992 29.700 0.425 0.000 0.752 102 E HN 0.587 nan 8.360 nan 0.000 0.466 103 I N 1.280 121.993 120.570 0.239 0.000 2.233 103 I HA -0.131 4.039 4.170 0.000 0.000 0.243 103 I C 2.389 178.618 176.117 0.186 0.000 1.093 103 I CA 0.937 62.351 61.300 0.190 0.000 1.380 103 I CB -1.393 36.749 38.000 0.236 0.000 1.067 103 I HN -0.028 nan 8.210 nan 0.000 0.413 104 A N 0.805 123.740 122.820 0.192 0.000 1.845 104 A HA -0.198 4.122 4.320 0.000 0.000 0.215 104 A C 2.555 180.208 177.584 0.114 0.000 1.195 104 A CA 2.032 54.150 52.037 0.134 0.000 0.616 104 A CB -1.351 17.722 19.000 0.121 0.000 0.832 104 A HN 0.238 nan 8.150 nan 0.000 0.443 105 V N 0.402 120.397 119.914 0.136 0.000 2.439 105 V HA -0.197 3.923 4.120 0.000 0.000 0.253 105 V C 1.409 177.589 176.094 0.144 0.000 1.074 105 V CA 2.473 64.848 62.300 0.125 0.000 1.076 105 V CB -0.719 31.180 31.823 0.128 0.000 0.664 105 V HN 0.600 nan 8.190 nan 0.000 0.461 106 K N -1.333 119.174 120.400 0.179 0.000 2.132 106 K HA 0.409 4.729 4.320 0.000 0.000 0.240 106 K C 1.304 177.943 176.600 0.066 0.000 1.036 106 K CA 0.555 56.918 56.287 0.127 0.000 0.888 106 K CB 0.577 33.102 32.500 0.042 0.000 1.071 106 K HN 0.390 nan 8.250 nan 0.000 0.502 107 G N 1.148 109.972 108.800 0.040 0.000 2.507 107 G HA2 -0.342 3.618 3.960 0.000 0.000 0.240 107 G HA3 -0.342 3.618 3.960 0.000 0.000 0.240 107 G C 0.819 175.734 174.900 0.026 0.000 1.119 107 G CA 0.736 45.851 45.100 0.024 0.000 0.664 107 G HN 0.598 nan 8.290 nan 0.000 0.516 108 M N 1.238 120.859 119.600 0.035 0.000 2.691 108 M HA 0.295 4.775 4.480 0.000 0.000 0.227 108 M C 0.601 176.918 176.300 0.027 0.000 1.120 108 M CA 0.379 55.696 55.300 0.027 0.000 1.034 108 M CB -0.243 32.374 32.600 0.028 0.000 1.675 108 M HN 0.449 nan 8.290 nan 0.000 0.514 109 L N -3.728 117.516 121.223 0.035 0.000 2.358 109 L HA 0.518 4.858 4.340 0.000 0.000 0.268 109 L C -1.944 174.944 176.870 0.029 0.000 1.032 109 L CA -2.125 52.735 54.840 0.035 0.000 0.805 109 L CB -1.334 40.756 42.059 0.052 0.000 1.253 109 L HN -0.219 nan 8.230 nan 0.000 0.452 110 P HA -0.176 nan 4.420 nan 0.000 0.219 110 P C -0.840 176.476 177.300 0.028 0.000 1.144 110 P CA 1.131 64.250 63.100 0.032 0.000 0.806 110 P CB -0.070 31.655 31.700 0.042 0.000 0.771 111 K N -1.485 118.931 120.400 0.027 0.000 6.826 111 K HA 0.053 4.373 4.320 0.000 0.000 0.788 111 K C 0.361 176.973 176.600 0.021 0.000 2.287 111 K CA 0.431 56.730 56.287 0.020 0.000 1.704 111 K CB -1.603 30.906 32.500 0.015 0.000 2.053 111 K HN 0.491 nan 8.250 nan 0.000 0.296 112 G N 2.080 110.892 108.800 0.020 0.000 2.315 112 G HA2 0.002 3.962 3.960 0.000 0.000 0.296 112 G HA3 0.002 3.962 3.960 0.000 0.000 0.296 112 G C -2.609 172.305 174.900 0.023 0.000 1.289 112 G CA -0.525 44.587 45.100 0.020 0.000 0.996 112 G HN 0.254 nan 8.290 nan 0.000 0.487 113 P HA -0.062 nan 4.420 nan 0.000 0.213 113 P C 2.291 179.609 177.300 0.031 0.000 1.176 113 P CA 1.742 64.857 63.100 0.026 0.000 0.919 113 P CB 0.040 31.755 31.700 0.026 0.000 0.791 114 L N -0.172 121.073 121.223 0.037 0.000 1.956 114 L HA -0.110 4.230 4.340 0.000 0.000 0.216 114 L C 2.369 179.264 176.870 0.041 0.000 1.073 114 L CA 2.688 57.551 54.840 0.039 0.000 0.762 114 L CB -1.789 40.301 42.059 0.052 0.000 0.889 114 L HN 0.017 nan 8.230 nan 0.000 0.433 115 G N -1.601 107.225 108.800 0.044 0.000 2.479 115 G HA2 -0.332 3.628 3.960 0.000 0.000 0.220 115 G HA3 -0.332 3.628 3.960 0.000 0.000 0.220 115 G C 1.717 176.650 174.900 0.055 0.000 1.115 115 G CA 0.898 46.026 45.100 0.046 0.000 0.757 115 G HN 0.322 nan 8.290 nan 0.000 0.560 116 R N 0.544 121.071 120.500 0.046 0.000 2.148 116 R HA 0.207 4.547 4.340 0.000 0.000 0.223 116 R C 2.157 178.499 176.300 0.071 0.000 1.088 116 R CA 1.025 57.153 56.100 0.047 0.000 0.985 116 R CB -0.238 30.078 30.300 0.027 0.000 0.880 116 R HN 0.211 nan 8.270 nan 0.000 0.451 117 A N -1.064 121.791 122.820 0.059 0.000 2.577 117 A HA 0.225 4.545 4.320 0.000 0.000 0.280 117 A C 1.214 178.824 177.584 0.043 0.000 1.331 117 A CA -0.204 51.867 52.037 0.057 0.000 0.935 117 A CB -0.204 18.818 19.000 0.036 0.000 1.082 117 A HN 0.307 nan 8.150 nan 0.000 0.525 118 M N -2.426 117.214 119.600 0.066 0.000 2.638 118 M HA 0.247 4.727 4.480 0.000 0.000 0.256 118 M C 1.493 177.823 176.300 0.049 0.000 1.282 118 M CA 0.525 55.840 55.300 0.025 0.000 1.155 118 M CB 0.143 32.757 32.600 0.024 0.000 1.345 118 M HN 0.592 nan 8.290 nan 0.000 0.523 119 F N 0.932 120.871 119.950 -0.018 0.000 2.102 119 F HA -0.181 4.346 4.527 0.000 0.000 0.298 119 F C 2.181 177.983 175.800 0.004 0.000 1.105 119 F CA 1.635 59.632 58.000 -0.005 0.000 1.239 119 F CB -0.176 38.828 39.000 0.006 0.000 0.991 119 F HN -0.014 nan 8.300 nan 0.000 0.474 120 R N 1.324 121.902 120.500 0.130 0.000 2.276 120 R HA -0.175 4.165 4.340 0.000 0.000 0.243 120 R C 0.855 177.117 176.300 -0.062 0.000 1.161 120 R CA 1.223 57.346 56.100 0.038 0.000 1.007 120 R CB -0.737 29.638 30.300 0.125 0.000 0.867 120 R HN 0.137 nan 8.270 nan 0.000 0.472 121 K N -0.364 119.977 120.400 -0.098 0.000 2.911 121 K HA 0.182 4.502 4.320 0.000 0.000 0.239 121 K C 0.631 177.168 176.600 -0.106 0.000 1.090 121 K CA 0.092 56.341 56.287 -0.064 0.000 1.225 121 K CB 0.169 32.542 32.500 -0.213 0.000 1.087 121 K HN 0.182 nan 8.250 nan 0.000 0.464 122 L N -0.534 120.564 121.223 -0.209 0.000 2.638 122 L HA 0.186 4.526 4.340 0.000 0.000 0.195 122 L C -0.620 176.192 176.870 -0.097 0.000 1.065 122 L CA -0.344 54.369 54.840 -0.212 0.000 0.859 122 L CB 0.460 42.249 42.059 -0.451 0.000 1.269 122 L HN 0.087 nan 8.230 nan 0.000 0.484 123 K N 0.030 120.342 120.400 -0.147 0.000 6.568 123 K HA -0.138 4.182 4.320 0.000 0.000 0.743 123 K C 0.402 176.981 176.600 -0.035 0.000 1.943 123 K CA 0.676 56.927 56.287 -0.059 0.000 1.677 123 K CB -1.387 31.211 32.500 0.162 0.000 1.940 123 K HN 0.241 nan 8.250 nan 0.000 0.318 124 V N 0.563 120.387 119.914 -0.150 0.000 2.262 124 V HA -0.141 3.979 4.120 0.000 0.000 0.232 124 V C 0.714 176.842 176.094 0.056 0.000 1.009 124 V CA 1.003 63.263 62.300 -0.066 0.000 0.995 124 V CB -0.883 30.893 31.823 -0.079 0.000 0.646 124 V HN 0.890 nan 8.190 nan 0.000 0.472 125 Y N -0.336 119.989 120.300 0.042 0.000 2.611 125 Y HA 0.144 4.694 4.550 0.000 0.000 0.032 125 Y C 0.289 176.202 175.900 0.021 0.000 1.807 125 Y CA 0.172 58.299 58.100 0.045 0.000 1.343 125 Y CB -1.508 36.999 38.460 0.077 0.000 1.994 125 Y HN 0.849 nan 8.280 nan 0.000 0.270 126 A N 2.896 125.809 122.820 0.155 0.000 2.855 126 A HA 0.713 5.033 4.320 0.000 0.000 0.301 126 A C 0.961 178.545 177.584 0.001 0.000 1.076 126 A CA 0.443 52.517 52.037 0.063 0.000 1.004 126 A CB -0.060 18.957 19.000 0.029 0.000 1.152 126 A HN 1.634 nan 8.150 nan 0.000 0.531 127 G N 1.103 109.894 108.800 -0.016 0.000 5.072 127 G HA2 0.405 4.365 3.960 0.000 0.000 0.208 127 G HA3 0.405 4.365 3.960 0.000 0.000 0.208 127 G C 0.027 174.813 174.900 -0.189 0.000 0.804 127 G CA 0.061 45.038 45.100 -0.205 0.000 0.619 127 G HN 0.881 nan 8.290 nan 0.000 0.427 128 N N -0.230 118.436 118.700 -0.057 0.000 1.210 128 N HA -0.323 4.417 4.740 0.000 0.000 0.097 128 N C -0.022 175.467 175.510 -0.035 0.000 0.753 128 N CA 1.063 54.093 53.050 -0.033 0.000 0.824 128 N CB -0.497 37.978 38.487 -0.019 0.000 0.952 128 N HN 0.155 nan 8.380 nan 0.000 0.704 129 E N 1.736 121.901 120.200 -0.057 0.000 1.943 129 E HA -0.017 4.333 4.350 0.000 0.000 0.254 129 E C -0.547 176.061 176.600 0.014 0.000 1.239 129 E CA 0.878 57.173 56.400 -0.176 0.000 1.027 129 E CB -1.097 28.488 29.700 -0.192 0.000 1.087 129 E HN 0.414 nan 8.360 nan 0.000 0.437 130 H N 0.761 119.700 119.070 -0.218 0.000 2.930 130 H HA 0.219 4.775 4.556 0.000 0.000 0.371 130 H C 0.188 175.457 175.328 -0.100 0.000 1.169 130 H CA -0.824 55.166 56.048 -0.096 0.000 1.157 130 H CB 1.029 30.788 29.762 -0.006 0.000 1.789 130 H HN 0.164 nan 8.280 nan 0.000 0.547 131 N N 1.188 119.933 118.700 0.076 0.000 2.696 131 N HA -0.250 4.490 4.740 0.000 0.000 0.254 131 N C 0.353 175.914 175.510 0.085 0.000 0.988 131 N CA 0.628 53.758 53.050 0.134 0.000 0.775 131 N CB -0.888 37.779 38.487 0.299 0.000 0.933 131 N HN 0.634 nan 8.380 nan 0.000 0.539 132 H N -0.309 118.668 119.070 -0.156 0.000 2.570 132 H HA 0.179 4.735 4.556 0.000 0.000 0.280 132 H C 1.734 177.038 175.328 -0.041 0.000 1.038 132 H CA 0.935 56.865 56.048 -0.196 0.000 1.186 132 H CB -0.076 29.592 29.762 -0.155 0.000 1.339 132 H HN 0.473 nan 8.280 nan 0.000 0.615 133 A N 0.334 123.200 122.820 0.076 0.000 2.032 133 A HA -0.174 4.146 4.320 0.000 0.000 0.221 133 A C 2.634 180.250 177.584 0.052 0.000 1.165 133 A CA 1.295 53.366 52.037 0.057 0.000 0.645 133 A CB -1.042 18.003 19.000 0.075 0.000 0.807 133 A HN 0.522 nan 8.150 nan 0.000 0.453 134 A N -2.338 120.550 122.820 0.112 0.000 2.104 134 A HA -0.126 4.194 4.320 0.000 0.000 0.223 134 A C 1.554 179.149 177.584 0.019 0.000 1.164 134 A CA 2.317 54.425 52.037 0.118 0.000 0.659 134 A CB -0.175 18.994 19.000 0.281 0.000 0.808 134 A HN 0.633 nan 8.150 nan 0.000 0.465 135 Q N -2.330 117.442 119.800 -0.046 0.000 2.713 135 Q HA 0.112 4.452 4.340 0.000 0.000 0.231 135 Q C 0.424 176.377 176.000 -0.077 0.000 0.637 135 Q CA 0.311 56.099 55.803 -0.025 0.000 1.047 135 Q CB -1.030 27.713 28.738 0.010 0.000 1.464 135 Q HN 0.361 nan 8.270 nan 0.000 0.347 136 Q N 0.478 120.242 119.800 -0.059 0.000 2.112 136 Q HA -0.034 4.306 4.340 0.000 0.000 0.206 136 Q C -1.064 174.910 176.000 -0.044 0.000 0.987 136 Q CA 2.722 58.506 55.803 -0.032 0.000 0.858 136 Q CB -0.560 28.179 28.738 0.002 0.000 0.905 136 Q HN 0.472 nan 8.270 nan 0.000 0.420 137 P HA -0.150 nan 4.420 nan 0.000 0.205 137 P C -0.290 176.873 177.300 -0.228 0.000 1.164 137 P CA 1.370 64.397 63.100 -0.122 0.000 0.938 137 P CB 0.061 31.698 31.700 -0.105 0.000 0.777 138 Q N -0.942 118.637 119.800 -0.369 0.000 2.301 138 Q HA 0.539 4.879 4.340 0.000 0.000 0.267 138 Q C -0.081 175.788 176.000 -0.219 0.000 1.035 138 Q CA -0.700 54.741 55.803 -0.603 0.000 0.856 138 Q CB 2.325 30.050 28.738 -1.687 0.000 1.337 138 Q HN 0.069 nan 8.270 nan 0.000 0.450 139 V N -2.032 117.782 119.914 -0.166 0.000 3.157 139 V HA 0.737 4.857 4.120 0.000 0.000 0.312 139 V C -1.183 174.907 176.094 -0.007 0.000 1.502 139 V CA -0.776 61.555 62.300 0.051 0.000 0.997 139 V CB 2.058 33.927 31.823 0.077 0.000 1.053 139 V HN 0.617 nan 8.190 nan 0.000 0.482 140 L N 0.000 121.226 121.223 0.005 0.000 2.949 140 L HA 0.000 4.340 4.340 0.000 0.000 0.249 140 L CA 0.000 54.800 54.840 -0.067 0.000 0.813 140 L CB 0.000 41.880 42.059 -0.298 0.000 0.961 140 L HN 0.000 nan 8.230 nan 0.000 0.502