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 2xb9_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKILVIQGPN LNMLGHRDPR LYGMVTLDQI HEIMQTFVKQ GNLDVELEFF DATA SEQUENCE QTNFEGEIID KIQESVGSDY EGIIINPGAF SHTSIAIADA IMLAGKPVIE DATA SEQUENCE VHLTNIQARE EFRKNSYTGA ACGGVIMGFG PLGYNMALMA MVNILAEMKA DATA SEQUENCE FQEAQKNN 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 0.000 176.279 176.300 -0.034 0.000 1.140 1 M CA 0.000 55.283 55.300 -0.028 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 2 K N 3.938 124.308 120.400 -0.051 0.000 2.185 2 K HA 0.666 4.947 4.320 -0.065 0.000 0.269 2 K C -0.883 175.750 176.600 0.055 0.000 0.987 2 K CA -0.741 55.522 56.287 -0.040 0.000 0.865 2 K CB 1.638 34.037 32.500 -0.168 0.000 1.090 2 K HN 0.452 nan 8.250 nan 0.000 0.450 3 I N 4.192 124.783 120.570 0.036 0.000 2.362 3 I HA 0.177 4.308 4.170 -0.065 0.000 0.289 3 I C -0.498 175.617 176.117 -0.003 0.000 0.994 3 I CA -1.111 60.209 61.300 0.034 0.000 1.158 3 I CB 0.910 38.907 38.000 -0.004 0.000 1.315 3 I HN 0.439 nan 8.210 nan 0.000 0.451 4 L N 8.710 129.941 121.223 0.014 0.000 2.281 4 L HA 0.358 4.658 4.340 -0.065 0.000 0.285 4 L C -0.294 176.526 176.870 -0.083 0.000 1.074 4 L CA -0.025 54.751 54.840 -0.106 0.000 0.817 4 L CB 0.998 42.862 42.059 -0.325 0.000 1.168 4 L HN 0.299 nan 8.230 nan 0.000 0.434 5 V N 7.472 127.324 119.914 -0.103 0.000 2.304 5 V HA 0.347 4.428 4.120 -0.065 0.000 0.269 5 V C 0.443 176.631 176.094 0.156 0.000 1.036 5 V CA -0.431 61.897 62.300 0.046 0.000 0.840 5 V CB 0.486 32.366 31.823 0.094 0.000 1.036 5 V HN 0.569 nan 8.190 nan 0.000 0.466 6 I N 5.093 125.764 120.570 0.169 0.000 2.342 6 I HA 0.364 4.494 4.170 -0.065 0.000 0.291 6 I C 0.041 176.277 176.117 0.198 0.000 1.010 6 I CA -0.264 61.171 61.300 0.225 0.000 1.308 6 I CB 1.070 39.193 38.000 0.205 0.000 1.400 6 I HN 0.509 nan 8.210 nan 0.000 0.488 7 Q N 5.090 124.986 119.800 0.159 0.000 2.316 7 Q HA 0.452 4.753 4.340 -0.065 0.000 0.264 7 Q C 0.158 176.179 176.000 0.036 0.000 0.987 7 Q CA -0.487 55.390 55.803 0.124 0.000 0.852 7 Q CB 2.615 31.430 28.738 0.129 0.000 1.287 7 Q HN 0.836 nan 8.270 nan 0.000 0.448 8 G N 2.473 111.293 108.800 0.033 0.000 2.535 8 G HA2 0.399 4.320 3.960 -0.065 0.000 0.282 8 G HA3 0.399 4.320 3.960 -0.065 0.000 0.282 8 G C -2.368 172.463 174.900 -0.114 0.000 1.350 8 G CA -1.018 44.067 45.100 -0.024 0.000 1.039 8 G HN 0.348 nan 8.290 nan 0.000 0.509 9 P HA 0.035 nan 4.420 nan 0.000 0.268 9 P C -0.173 177.009 177.300 -0.196 0.000 1.205 9 P CA 0.138 63.082 63.100 -0.261 0.000 0.771 9 P CB 0.621 32.017 31.700 -0.506 0.000 0.858 10 N N 0.056 118.669 118.700 -0.145 0.000 2.900 10 N HA -0.181 4.520 4.740 -0.065 0.000 0.240 10 N C 0.919 176.347 175.510 -0.136 0.000 0.953 10 N CA 0.818 53.790 53.050 -0.130 0.000 0.950 10 N CB -1.752 36.652 38.487 -0.138 0.000 1.102 10 N HN 0.399 nan 8.380 nan 0.000 0.593 11 L N 1.464 122.615 121.223 -0.119 0.000 2.376 11 L HA -0.051 4.250 4.340 -0.065 0.000 0.219 11 L C 2.105 178.909 176.870 -0.110 0.000 1.133 11 L CA 1.173 55.944 54.840 -0.114 0.000 0.816 11 L CB -0.265 41.756 42.059 -0.063 0.000 0.933 11 L HN 0.319 nan 8.230 nan 0.000 0.449 12 N N -0.415 118.232 118.700 -0.088 0.000 2.381 12 N HA -0.177 4.524 4.740 -0.065 0.000 0.182 12 N C 1.394 176.897 175.510 -0.013 0.000 1.025 12 N CA 1.085 54.098 53.050 -0.062 0.000 0.888 12 N CB -0.223 38.231 38.487 -0.054 0.000 0.965 12 N HN 0.260 nan 8.380 nan 0.000 0.438 13 M N 0.198 119.779 119.600 -0.032 0.000 2.618 13 M HA 0.203 4.643 4.480 -0.065 0.000 0.240 13 M C 0.372 176.699 176.300 0.044 0.000 1.123 13 M CA -0.595 54.716 55.300 0.019 0.000 1.060 13 M CB -1.019 31.553 32.600 -0.046 0.000 1.535 13 M HN 0.114 nan 8.290 nan 0.000 0.507 14 L N 0.809 122.003 121.223 -0.048 0.000 2.482 14 L HA 0.402 4.703 4.340 -0.065 0.000 0.273 14 L C 1.459 178.232 176.870 -0.162 0.000 1.228 14 L CA 1.691 56.450 54.840 -0.135 0.000 0.827 14 L CB 0.159 42.124 42.059 -0.158 0.000 1.099 14 L HN 0.643 nan 8.230 nan 0.000 0.494 15 G N 1.373 110.070 108.800 -0.171 0.000 2.609 15 G HA2 -0.421 3.499 3.960 -0.065 0.000 0.235 15 G HA3 -0.421 3.499 3.960 -0.065 0.000 0.235 15 G C 1.117 175.860 174.900 -0.263 0.000 1.177 15 G CA 1.006 45.954 45.100 -0.253 0.000 0.707 15 G HN 0.852 nan 8.290 nan 0.000 0.513 16 H N 0.856 119.899 119.070 -0.046 0.000 2.502 16 H HA 0.371 4.888 4.556 -0.065 0.000 0.283 16 H C 1.519 176.835 175.328 -0.021 0.000 1.015 16 H CA 1.224 57.252 56.048 -0.034 0.000 1.298 16 H CB 0.168 29.904 29.762 -0.043 0.000 1.411 16 H HN 0.438 nan 8.280 nan 0.000 0.556 17 R N 0.437 120.975 120.500 0.064 0.000 2.698 17 R HA 0.171 4.472 4.340 -0.065 0.000 0.275 17 R C -1.273 175.076 176.300 0.080 0.000 1.001 17 R CA -1.024 55.108 56.100 0.054 0.000 0.896 17 R CB 1.784 32.106 30.300 0.035 0.000 1.218 17 R HN 0.036 nan 8.270 nan 0.000 0.462 18 D N 1.728 122.188 120.400 0.100 0.000 3.205 18 D HA -0.083 4.517 4.640 -0.065 0.000 0.227 18 D C -1.755 174.639 176.300 0.156 0.000 1.171 18 D CA 0.051 54.139 54.000 0.146 0.000 0.929 18 D CB 0.101 41.037 40.800 0.226 0.000 0.900 18 D HN 0.332 nan 8.370 nan 0.000 0.404 19 P HA -0.133 nan 4.420 nan 0.000 0.221 19 P C 1.518 178.830 177.300 0.020 0.000 1.145 19 P CA 0.885 64.016 63.100 0.052 0.000 0.795 19 P CB 0.148 31.865 31.700 0.027 0.000 0.775 20 R N -0.742 119.758 120.500 0.001 0.000 2.070 20 R HA -0.054 4.247 4.340 -0.065 0.000 0.233 20 R C 2.233 178.468 176.300 -0.109 0.000 1.137 20 R CA 1.278 57.351 56.100 -0.045 0.000 0.945 20 R CB -1.110 29.163 30.300 -0.045 0.000 0.845 20 R HN 0.269 nan 8.270 nan 0.000 0.430 21 L N -1.357 119.743 121.223 -0.204 0.000 2.127 21 L HA -0.053 4.248 4.340 -0.065 0.000 0.203 21 L C 1.759 178.381 176.870 -0.413 0.000 1.080 21 L CA 1.028 55.600 54.840 -0.447 0.000 0.768 21 L CB -0.100 41.429 42.059 -0.884 0.000 0.924 21 L HN 0.131 nan 8.230 nan 0.000 0.444 22 Y N -0.684 119.613 120.300 -0.006 0.000 2.507 22 Y HA 0.411 4.921 4.550 -0.067 0.000 0.263 22 Y C 1.515 177.410 175.900 -0.009 0.000 1.093 22 Y CA 0.214 58.313 58.100 -0.001 0.000 1.285 22 Y CB -0.140 38.319 38.460 -0.001 0.000 1.115 22 Y HN 0.159 nan 8.280 nan 0.000 0.533 23 G N 0.657 109.524 108.800 0.110 0.000 2.632 23 G HA2 -0.232 3.689 3.960 -0.065 0.000 0.224 23 G HA3 -0.232 3.689 3.960 -0.065 0.000 0.224 23 G C 0.216 175.135 174.900 0.031 0.000 1.341 23 G CA -0.067 45.065 45.100 0.052 0.000 0.880 23 G HN 0.000 nan 8.290 nan 0.000 0.566 24 M N 0.109 119.709 119.600 -0.000 0.000 2.549 24 M HA 0.350 4.791 4.480 -0.065 0.000 0.273 24 M C 0.308 176.563 176.300 -0.074 0.000 1.213 24 M CA 0.283 55.563 55.300 -0.033 0.000 0.976 24 M CB 0.183 32.769 32.600 -0.024 0.000 1.457 24 M HN 0.253 nan 8.290 nan 0.000 0.485 25 V N 0.900 120.766 119.914 -0.081 0.000 2.540 25 V HA 0.359 4.440 4.120 -0.065 0.000 0.302 25 V C 0.531 176.518 176.094 -0.178 0.000 1.035 25 V CA -0.707 61.526 62.300 -0.111 0.000 0.873 25 V CB 2.148 33.929 31.823 -0.068 0.000 0.992 25 V HN 0.490 nan 8.190 nan 0.000 0.428 26 T N 2.214 116.632 114.554 -0.228 0.000 2.882 26 T HA 0.307 4.617 4.350 -0.065 0.000 0.287 26 T C 1.054 175.596 174.700 -0.263 0.000 1.014 26 T CA -0.348 61.584 62.100 -0.280 0.000 1.049 26 T CB 1.084 69.780 68.868 -0.286 0.000 1.001 26 T HN 0.372 nan 8.240 nan 0.000 0.525 27 L N 1.087 122.142 121.223 -0.281 0.000 2.043 27 L HA -0.052 4.249 4.340 -0.065 0.000 0.212 27 L C 1.982 178.475 176.870 -0.627 0.000 1.075 27 L CA 2.018 56.596 54.840 -0.437 0.000 0.752 27 L CB -0.972 40.864 42.059 -0.371 0.000 0.891 27 L HN 0.755 nan 8.230 nan 0.000 0.432 28 D N -1.015 119.143 120.400 -0.403 0.000 2.144 28 D HA -0.193 4.407 4.640 -0.065 0.000 0.199 28 D C 2.221 178.361 176.300 -0.267 0.000 0.984 28 D CA 1.137 54.942 54.000 -0.325 0.000 0.834 28 D CB -0.096 40.608 40.800 -0.159 0.000 0.955 28 D HN 0.530 nan 8.370 nan 0.000 0.465 29 Q N -0.097 119.569 119.800 -0.223 0.000 2.119 29 Q HA -0.054 4.247 4.340 -0.065 0.000 0.201 29 Q C 2.380 178.276 176.000 -0.173 0.000 0.972 29 Q CA 0.648 56.355 55.803 -0.160 0.000 0.847 29 Q CB 0.055 28.716 28.738 -0.127 0.000 0.903 29 Q HN 0.370 nan 8.270 nan 0.000 0.433 30 I N -0.101 120.309 120.570 -0.266 0.000 2.226 30 I HA -0.281 3.849 4.170 -0.065 0.000 0.245 30 I C 1.850 177.843 176.117 -0.206 0.000 1.100 30 I CA 1.363 62.502 61.300 -0.268 0.000 1.374 30 I CB -0.394 37.338 38.000 -0.448 0.000 1.057 30 I HN 0.311 nan 8.210 nan 0.000 0.413 31 H N 0.105 118.919 119.070 -0.426 0.000 2.491 31 H HA -0.113 4.403 4.556 -0.067 0.000 0.290 31 H C 2.052 177.177 175.328 -0.338 0.000 1.050 31 H CA 0.657 56.298 56.048 -0.678 0.000 1.309 31 H CB 0.188 29.190 29.762 -1.266 0.000 1.392 31 H HN 0.421 nan 8.280 nan 0.000 0.554 32 E N 0.889 121.035 120.200 -0.090 0.000 2.016 32 E HA -0.117 4.194 4.350 -0.065 0.000 0.190 32 E C 2.163 178.789 176.600 0.043 0.000 0.985 32 E CA 0.750 57.142 56.400 -0.013 0.000 0.802 32 E CB 0.081 29.765 29.700 -0.026 0.000 0.762 32 E HN 0.407 nan 8.360 nan 0.000 0.448 33 I N 0.792 121.377 120.570 0.026 0.000 2.300 33 I HA -0.344 3.786 4.170 -0.065 0.000 0.252 33 I C 2.464 178.661 176.117 0.134 0.000 1.119 33 I CA 1.141 62.483 61.300 0.070 0.000 1.384 33 I CB -0.285 37.739 38.000 0.040 0.000 1.062 33 I HN 0.220 nan 8.210 nan 0.000 0.426 34 M N -0.391 119.292 119.600 0.139 0.000 2.123 34 M HA -0.183 4.258 4.480 -0.065 0.000 0.263 34 M C 2.457 178.923 176.300 0.276 0.000 1.069 34 M CA 1.591 57.021 55.300 0.217 0.000 1.133 34 M CB -0.290 32.483 32.600 0.289 0.000 1.356 34 M HN 0.203 nan 8.290 nan 0.000 0.415 35 Q N -0.532 119.418 119.800 0.250 0.000 2.050 35 Q HA -0.136 4.165 4.340 -0.065 0.000 0.202 35 Q C 2.072 178.173 176.000 0.169 0.000 0.980 35 Q CA 1.907 57.839 55.803 0.216 0.000 0.840 35 Q CB -0.753 28.098 28.738 0.189 0.000 0.898 35 Q HN 0.491 nan 8.270 nan 0.000 0.424 36 T N 1.464 116.108 114.554 0.151 0.000 2.665 36 T HA -0.188 4.123 4.350 -0.065 0.000 0.268 36 T C 1.496 176.286 174.700 0.150 0.000 1.035 36 T CA 1.472 63.646 62.100 0.124 0.000 1.151 36 T CB -0.503 68.430 68.868 0.108 0.000 0.862 36 T HN 0.243 nan 8.240 nan 0.000 0.438 37 F N 1.495 121.478 119.950 0.055 0.000 2.065 37 F HA -0.189 4.341 4.527 0.006 0.000 0.298 37 F C 2.340 178.167 175.800 0.044 0.000 1.112 37 F CA 1.143 59.173 58.000 0.049 0.000 1.212 37 F CB -0.664 38.373 39.000 0.061 0.000 0.975 37 F HN -0.085 nan 8.300 nan 0.000 0.476 38 V N 0.533 120.572 119.914 0.208 0.000 2.287 38 V HA -0.342 3.739 4.120 -0.065 0.000 0.248 38 V C 2.465 178.559 176.094 0.000 0.000 1.053 38 V CA 2.311 64.667 62.300 0.093 0.000 1.027 38 V CB -0.654 31.253 31.823 0.140 0.000 0.646 38 V HN 0.291 nan 8.190 nan 0.000 0.447 39 K N -0.749 119.667 120.400 0.027 0.000 2.032 39 K HA -0.205 4.075 4.320 -0.065 0.000 0.209 39 K C 2.368 178.949 176.600 -0.033 0.000 1.048 39 K CA 1.503 57.794 56.287 0.006 0.000 0.927 39 K CB -0.193 32.325 32.500 0.029 0.000 0.712 39 K HN 0.441 nan 8.250 nan 0.000 0.441 40 Q N -0.518 119.247 119.800 -0.057 0.000 1.990 40 Q HA -0.088 4.212 4.340 -0.065 0.000 0.200 40 Q C 2.310 178.226 176.000 -0.140 0.000 0.980 40 Q CA 1.722 57.474 55.803 -0.086 0.000 0.832 40 Q CB -0.723 27.962 28.738 -0.087 0.000 0.897 40 Q HN 0.446 nan 8.270 nan 0.000 0.427 41 G N 0.998 109.646 108.800 -0.253 0.000 2.501 41 G HA2 -0.267 3.653 3.960 -0.065 0.000 0.220 41 G HA3 -0.267 3.653 3.960 -0.065 0.000 0.220 41 G C 0.603 175.416 174.900 -0.146 0.000 1.114 41 G CA 0.703 45.642 45.100 -0.268 0.000 0.757 41 G HN 0.431 nan 8.290 nan 0.000 0.559 42 N N -1.552 117.087 118.700 -0.101 0.000 2.882 42 N HA -0.125 4.575 4.740 -0.065 0.000 0.249 42 N C 0.046 175.533 175.510 -0.038 0.000 1.079 42 N CA 0.514 53.531 53.050 -0.055 0.000 0.800 42 N CB -1.432 37.026 38.487 -0.047 0.000 1.124 42 N HN 0.335 nan 8.380 nan 0.000 0.557 43 L N 0.926 122.127 121.223 -0.038 0.000 2.371 43 L HA 0.191 4.492 4.340 -0.065 0.000 0.272 43 L C 1.106 177.976 176.870 0.001 0.000 1.124 43 L CA -0.303 54.529 54.840 -0.014 0.000 0.816 43 L CB 0.546 42.606 42.059 0.002 0.000 1.129 43 L HN 0.001 nan 8.230 nan 0.000 0.448 44 D N 2.783 123.184 120.400 0.001 0.000 2.688 44 D HA 0.228 4.829 4.640 -0.065 0.000 0.228 44 D C -0.983 175.319 176.300 0.004 0.000 1.116 44 D CA 0.082 54.082 54.000 0.000 0.000 1.023 44 D CB 0.182 40.980 40.800 -0.003 0.000 1.100 44 D HN 0.098 nan 8.370 nan 0.000 0.487 45 V N 2.631 122.551 119.914 0.010 0.000 2.525 45 V HA 0.284 4.365 4.120 -0.065 0.000 0.299 45 V C -0.435 175.662 176.094 0.005 0.000 1.034 45 V CA -0.867 61.441 62.300 0.013 0.000 0.863 45 V CB 1.982 33.829 31.823 0.039 0.000 0.999 45 V HN 0.274 nan 8.190 nan 0.000 0.423 46 E N 5.503 125.692 120.200 -0.018 0.000 2.109 46 E HA 0.553 4.863 4.350 -0.065 0.000 0.278 46 E C -1.009 175.545 176.600 -0.076 0.000 0.954 46 E CA -0.395 55.983 56.400 -0.036 0.000 0.779 46 E CB 1.802 31.473 29.700 -0.049 0.000 1.093 46 E HN 0.502 nan 8.360 nan 0.000 0.401 47 L N 2.626 123.773 121.223 -0.126 0.000 2.334 47 L HA 0.384 4.685 4.340 -0.065 0.000 0.277 47 L C 0.256 176.857 176.870 -0.449 0.000 1.075 47 L CA -0.286 54.346 54.840 -0.347 0.000 0.804 47 L CB 0.979 42.753 42.059 -0.476 0.000 1.174 47 L HN 0.568 nan 8.230 nan 0.000 0.438 48 E N 2.095 121.983 120.200 -0.519 0.000 2.234 48 E HA 0.476 4.787 4.350 -0.065 0.000 0.266 48 E C -1.646 174.640 176.600 -0.524 0.000 0.877 48 E CA -0.630 55.553 56.400 -0.362 0.000 0.758 48 E CB 1.531 31.218 29.700 -0.021 0.000 1.170 48 E HN 0.256 nan 8.360 nan 0.000 0.415 49 F N 3.106 123.037 119.950 -0.032 0.000 2.470 49 F HA 0.619 5.104 4.527 -0.070 0.000 0.329 49 F C -0.414 175.469 175.800 0.139 0.000 1.072 49 F CA -0.814 57.125 58.000 -0.102 0.000 0.989 49 F CB 1.292 40.032 39.000 -0.433 0.000 1.193 49 F HN 0.357 nan 8.300 nan 0.000 0.481 50 F N 2.692 122.739 119.950 0.162 0.000 2.623 50 F HA 0.334 4.821 4.527 -0.067 0.000 0.323 50 F C -1.506 174.383 175.800 0.149 0.000 1.158 50 F CA -0.540 57.535 58.000 0.124 0.000 1.030 50 F CB 1.338 40.369 39.000 0.052 0.000 1.280 50 F HN 0.404 nan 8.300 nan 0.000 0.474 51 Q N 4.174 123.707 119.800 -0.444 0.000 2.353 51 Q HA 0.628 4.929 4.340 -0.065 0.000 0.268 51 Q C -1.603 174.031 176.000 -0.609 0.000 1.045 51 Q CA -0.250 55.316 55.803 -0.395 0.000 0.811 51 Q CB 2.463 31.125 28.738 -0.126 0.000 1.305 51 Q HN 0.899 nan 8.270 nan 0.000 0.447 52 T N 1.982 116.307 114.554 -0.382 0.000 2.889 52 T HA 0.422 4.732 4.350 -0.065 0.000 0.315 52 T C -0.563 174.156 174.700 0.032 0.000 1.291 52 T CA -0.472 61.525 62.100 -0.173 0.000 1.028 52 T CB 0.819 69.579 68.868 -0.179 0.000 1.235 52 T HN 0.596 nan 8.240 nan 0.000 0.491 53 N N 1.584 120.387 118.700 0.171 0.000 2.230 53 N HA 0.238 4.939 4.740 -0.065 0.000 0.202 53 N C -0.961 174.672 175.510 0.205 0.000 1.119 53 N CA 0.091 53.203 53.050 0.103 0.000 0.851 53 N CB 0.134 38.621 38.487 0.001 0.000 0.990 53 N HN 0.416 nan 8.380 nan 0.000 0.497 54 F N 0.835 120.899 119.950 0.189 0.000 2.427 54 F HA 0.269 4.757 4.527 -0.066 0.000 0.346 54 F C 1.765 177.682 175.800 0.195 0.000 1.120 54 F CA -1.133 56.983 58.000 0.192 0.000 1.033 54 F CB 1.859 40.925 39.000 0.111 0.000 1.126 54 F HN -0.088 nan 8.300 nan 0.000 0.462 55 E N 2.712 122.995 120.200 0.138 0.000 2.017 55 E HA -0.143 4.168 4.350 -0.065 0.000 0.193 55 E C 2.235 178.842 176.600 0.012 0.000 0.997 55 E CA 1.524 57.804 56.400 -0.199 0.000 0.804 55 E CB -0.247 29.091 29.700 -0.602 0.000 0.757 55 E HN 0.927 nan 8.360 nan 0.000 0.448 56 G N 0.569 109.403 108.800 0.058 0.000 2.485 56 G HA2 -0.301 3.620 3.960 -0.065 0.000 0.221 56 G HA3 -0.301 3.620 3.960 -0.065 0.000 0.221 56 G C 1.295 176.259 174.900 0.107 0.000 1.115 56 G CA 0.960 46.102 45.100 0.071 0.000 0.751 56 G HN 0.356 nan 8.290 nan 0.000 0.567 57 E N -0.131 120.181 120.200 0.186 0.000 2.072 57 E HA -0.037 4.273 4.350 -0.065 0.000 0.191 57 E C 2.549 179.307 176.600 0.264 0.000 0.985 57 E CA 0.458 56.989 56.400 0.218 0.000 0.801 57 E CB -0.112 29.760 29.700 0.287 0.000 0.750 57 E HN 0.491 nan 8.360 nan 0.000 0.452 58 I N 1.087 121.818 120.570 0.269 0.000 2.163 58 I HA -0.302 3.829 4.170 -0.065 0.000 0.243 58 I C 2.416 178.605 176.117 0.121 0.000 1.085 58 I CA 1.205 62.649 61.300 0.240 0.000 1.347 58 I CB -0.364 37.769 38.000 0.221 0.000 1.044 58 I HN 0.115 nan 8.210 nan 0.000 0.408 59 I N 0.618 121.232 120.570 0.073 0.000 2.208 59 I HA -0.311 3.820 4.170 -0.065 0.000 0.245 59 I C 2.125 178.249 176.117 0.011 0.000 1.097 59 I CA 1.386 62.701 61.300 0.026 0.000 1.363 59 I CB -0.517 37.485 38.000 0.004 0.000 1.051 59 I HN 0.215 nan 8.210 nan 0.000 0.413 60 D N 0.875 121.287 120.400 0.020 0.000 2.104 60 D HA -0.207 4.393 4.640 -0.065 0.000 0.194 60 D C 2.140 178.403 176.300 -0.062 0.000 0.994 60 D CA 1.329 55.320 54.000 -0.016 0.000 0.830 60 D CB -0.122 40.672 40.800 -0.010 0.000 0.959 60 D HN 0.049 nan 8.370 nan 0.000 0.452 61 K N 0.213 120.565 120.400 -0.080 0.000 2.148 61 K HA 0.048 4.329 4.320 -0.065 0.000 0.204 61 K C 2.036 178.535 176.600 -0.168 0.000 1.050 61 K CA 0.434 56.601 56.287 -0.199 0.000 0.942 61 K CB -0.252 32.054 32.500 -0.323 0.000 0.724 61 K HN 0.155 nan 8.250 nan 0.000 0.446 62 I N 0.473 120.993 120.570 -0.082 0.000 2.226 62 I HA -0.313 3.817 4.170 -0.065 0.000 0.245 62 I C 2.245 178.319 176.117 -0.072 0.000 1.100 62 I CA 1.280 62.534 61.300 -0.076 0.000 1.374 62 I CB -0.225 37.759 38.000 -0.027 0.000 1.057 62 I HN 0.251 nan 8.210 nan 0.000 0.413 63 Q N 0.391 120.160 119.800 -0.053 0.000 2.170 63 Q HA -0.245 4.056 4.340 -0.065 0.000 0.203 63 Q C 1.996 177.971 176.000 -0.042 0.000 0.976 63 Q CA 1.408 57.188 55.803 -0.038 0.000 0.858 63 Q CB -0.103 28.618 28.738 -0.028 0.000 0.907 63 Q HN 0.542 nan 8.270 nan 0.000 0.433 64 E N 0.073 120.232 120.200 -0.069 0.000 2.274 64 E HA -0.126 4.185 4.350 -0.065 0.000 0.194 64 E C 2.071 178.660 176.600 -0.019 0.000 0.996 64 E CA 0.976 57.345 56.400 -0.052 0.000 0.840 64 E CB 0.092 29.738 29.700 -0.091 0.000 0.772 64 E HN 0.302 nan 8.360 nan 0.000 0.491 65 S N 0.017 115.663 115.700 -0.089 0.000 2.423 65 S HA -0.110 4.321 4.470 -0.065 0.000 0.231 65 S C 2.079 176.721 174.600 0.069 0.000 1.014 65 S CA 0.847 59.025 58.200 -0.038 0.000 0.965 65 S CB -0.299 62.813 63.200 -0.146 0.000 0.785 65 S HN 0.056 nan 8.310 nan 0.000 0.495 66 V N 1.960 121.889 119.914 0.026 0.000 2.307 66 V HA 0.060 4.141 4.120 -0.065 0.000 0.245 66 V C 2.003 178.121 176.094 0.039 0.000 1.045 66 V CA 1.193 63.509 62.300 0.026 0.000 1.024 66 V CB -1.766 30.062 31.823 0.008 0.000 0.651 66 V HN 0.660 nan 8.190 nan 0.000 0.449 67 G N 1.923 110.747 108.800 0.041 0.000 2.428 67 G HA2 0.241 4.161 3.960 -0.065 0.000 0.290 67 G HA3 0.241 4.161 3.960 -0.065 0.000 0.290 67 G C 0.317 175.258 174.900 0.068 0.000 0.996 67 G CA 0.486 45.610 45.100 0.040 0.000 1.406 67 G HN 0.597 nan 8.290 nan 0.000 0.445 68 S N 1.689 117.413 115.700 0.040 0.000 2.695 68 S HA 0.237 4.668 4.470 -0.065 0.000 0.275 68 S C 0.344 174.916 174.600 -0.045 0.000 1.203 68 S CA -0.855 57.374 58.200 0.049 0.000 1.061 68 S CB 1.470 64.694 63.200 0.041 0.000 1.152 68 S HN 0.464 nan 8.310 nan 0.000 0.495 69 D N 1.302 121.600 120.400 -0.171 0.000 2.347 69 D HA 0.022 4.623 4.640 -0.065 0.000 0.213 69 D C -0.473 175.590 176.300 -0.395 0.000 0.985 69 D CA 0.820 54.604 54.000 -0.361 0.000 0.879 69 D CB 0.135 40.582 40.800 -0.589 0.000 0.919 69 D HN 0.631 nan 8.370 nan 0.000 0.526 70 Y N 0.722 120.999 120.300 -0.039 0.000 2.328 70 Y HA 0.231 4.741 4.550 -0.067 0.000 0.337 70 Y C 1.356 177.236 175.900 -0.033 0.000 1.008 70 Y CA -0.510 57.565 58.100 -0.042 0.000 1.129 70 Y CB 1.451 39.882 38.460 -0.048 0.000 1.185 70 Y HN -0.255 nan 8.280 nan 0.000 0.476 71 E N 1.923 122.187 120.200 0.106 0.000 2.472 71 E HA 0.265 4.576 4.350 -0.065 0.000 0.196 71 E C 0.562 177.193 176.600 0.052 0.000 1.033 71 E CA -0.028 56.405 56.400 0.056 0.000 0.886 71 E CB 0.667 30.381 29.700 0.024 0.000 0.944 71 E HN 0.873 nan 8.360 nan 0.000 0.492 72 G N 0.449 109.290 108.800 0.069 0.000 2.523 72 G HA2 0.494 4.415 3.960 -0.065 0.000 0.291 72 G HA3 0.494 4.415 3.960 -0.065 0.000 0.291 72 G C -1.665 173.248 174.900 0.021 0.000 1.450 72 G CA -0.837 44.283 45.100 0.034 0.000 0.790 72 G HN -0.007 nan 8.290 nan 0.000 0.496 73 I N 0.554 121.124 120.570 -0.001 0.000 2.533 73 I HA 0.440 4.570 4.170 -0.065 0.000 0.290 73 I C -0.668 175.450 176.117 0.002 0.000 1.056 73 I CA -0.741 60.550 61.300 -0.015 0.000 1.057 73 I CB 2.315 40.297 38.000 -0.030 0.000 1.240 73 I HN 0.236 nan 8.210 nan 0.000 0.423 74 I N 6.727 127.308 120.570 0.018 0.000 2.339 74 I HA 0.496 4.627 4.170 -0.065 0.000 0.290 74 I C -0.608 175.546 176.117 0.061 0.000 0.994 74 I CA -0.515 60.805 61.300 0.034 0.000 1.191 74 I CB 2.092 40.136 38.000 0.073 0.000 1.343 74 I HN 0.456 nan 8.210 nan 0.000 0.458 75 I N 6.499 127.083 120.570 0.022 0.000 2.582 75 I HA 0.390 4.520 4.170 -0.065 0.000 0.292 75 I C -1.069 175.032 176.117 -0.027 0.000 1.066 75 I CA -0.485 60.839 61.300 0.039 0.000 1.053 75 I CB 1.991 40.011 38.000 0.033 0.000 1.241 75 I HN 0.484 nan 8.210 nan 0.000 0.421 76 N N 8.584 127.300 118.700 0.028 0.000 2.696 76 N HA 0.444 5.145 4.740 -0.065 0.000 0.246 76 N C -2.319 173.202 175.510 0.019 0.000 1.057 76 N CA -2.423 50.596 53.050 -0.051 0.000 0.867 76 N CB 1.407 39.934 38.487 0.066 0.000 1.141 76 N HN 0.265 nan 8.380 nan 0.000 0.517 77 P HA 0.151 nan 4.420 nan 0.000 0.242 77 P C 0.823 178.156 177.300 0.054 0.000 1.197 77 P CA 0.474 63.636 63.100 0.104 0.000 0.765 77 P CB -0.108 31.680 31.700 0.146 0.000 0.936 78 G N 0.872 109.702 108.800 0.050 0.000 2.547 78 G HA2 -0.315 3.606 3.960 -0.065 0.000 0.271 78 G HA3 -0.315 3.606 3.960 -0.065 0.000 0.271 78 G C 1.208 176.093 174.900 -0.025 0.000 1.209 78 G CA 0.274 45.377 45.100 0.006 0.000 0.959 78 G HN 0.326 nan 8.290 nan 0.000 0.563 79 A N -1.313 121.457 122.820 -0.083 0.000 2.076 79 A HA 0.226 4.506 4.320 -0.065 0.000 0.220 79 A C 2.143 179.795 177.584 0.113 0.000 1.160 79 A CA 2.531 54.606 52.037 0.063 0.000 0.653 79 A CB -0.475 18.552 19.000 0.044 0.000 0.801 79 A HN 0.875 nan 8.150 nan 0.000 0.455 80 F N 0.876 120.845 119.950 0.033 0.000 2.365 80 F HA -0.076 4.412 4.527 -0.066 0.000 0.300 80 F C 2.536 178.334 175.800 -0.002 0.000 1.090 80 F CA 0.555 58.577 58.000 0.036 0.000 1.408 80 F CB -1.142 37.883 39.000 0.043 0.000 1.060 80 F HN 0.170 nan 8.300 nan 0.000 0.534 81 S N -0.734 114.981 115.700 0.025 0.000 2.392 81 S HA -0.230 4.201 4.470 -0.065 0.000 0.232 81 S C 1.595 176.134 174.600 -0.102 0.000 1.041 81 S CA 1.699 59.832 58.200 -0.112 0.000 1.026 81 S CB -0.558 62.435 63.200 -0.346 0.000 0.845 81 S HN 0.508 nan 8.310 nan 0.000 0.465 82 H N 0.269 119.456 119.070 0.195 0.000 2.553 82 H HA 0.192 4.709 4.556 -0.066 0.000 0.265 82 H C 2.066 177.529 175.328 0.224 0.000 0.964 82 H CA 1.478 57.592 56.048 0.110 0.000 1.156 82 H CB -0.168 29.663 29.762 0.115 0.000 1.411 82 H HN 0.644 nan 8.280 nan 0.000 0.558 83 T N -3.485 111.318 114.554 0.414 0.000 2.954 83 T HA 0.101 4.412 4.350 -0.065 0.000 0.252 83 T C 1.004 175.878 174.700 0.289 0.000 0.983 83 T CA -0.196 62.140 62.100 0.393 0.000 0.941 83 T CB 0.037 69.072 68.868 0.279 0.000 1.141 83 T HN 0.032 nan 8.240 nan 0.000 0.500 84 S N 1.097 116.940 115.700 0.238 0.000 2.464 84 S HA 0.462 4.893 4.470 -0.065 0.000 0.313 84 S C 1.095 175.665 174.600 -0.050 0.000 1.078 84 S CA -0.737 57.479 58.200 0.026 0.000 1.096 84 S CB -0.643 62.537 63.200 -0.032 0.000 1.032 84 S HN 0.411 nan 8.310 nan 0.000 0.498 85 I N 4.000 124.432 120.570 -0.230 0.000 2.226 85 I HA -0.141 3.990 4.170 -0.065 0.000 0.245 85 I C 2.695 178.723 176.117 -0.148 0.000 1.100 85 I CA 1.262 62.369 61.300 -0.322 0.000 1.374 85 I CB -0.475 37.291 38.000 -0.390 0.000 1.057 85 I HN 0.713 nan 8.210 nan 0.000 0.413 86 A N 1.296 124.045 122.820 -0.119 0.000 1.883 86 A HA -0.212 4.069 4.320 -0.065 0.000 0.217 86 A C 2.313 179.865 177.584 -0.054 0.000 1.186 86 A CA 1.752 53.739 52.037 -0.083 0.000 0.624 86 A CB -0.908 18.038 19.000 -0.090 0.000 0.822 86 A HN 0.384 nan 8.150 nan 0.000 0.444 87 I N -0.286 120.257 120.570 -0.045 0.000 2.179 87 I HA -0.289 3.842 4.170 -0.065 0.000 0.242 87 I C 2.985 179.109 176.117 0.013 0.000 1.088 87 I CA 1.041 62.339 61.300 -0.003 0.000 1.357 87 I CB -0.385 37.634 38.000 0.031 0.000 1.051 87 I HN 0.362 nan 8.210 nan 0.000 0.409 88 A N 0.523 123.354 122.820 0.020 0.000 1.948 88 A HA -0.285 3.996 4.320 -0.065 0.000 0.220 88 A C 1.927 179.514 177.584 0.006 0.000 1.177 88 A CA 2.361 54.416 52.037 0.031 0.000 0.636 88 A CB -0.646 18.383 19.000 0.049 0.000 0.815 88 A HN 0.375 nan 8.150 nan 0.000 0.449 89 D N -0.179 120.210 120.400 -0.018 0.000 2.097 89 D HA -0.001 4.599 4.640 -0.065 0.000 0.197 89 D C 2.342 178.635 176.300 -0.011 0.000 0.984 89 D CA 1.535 55.523 54.000 -0.020 0.000 0.826 89 D CB -0.626 40.154 40.800 -0.034 0.000 0.973 89 D HN 0.398 nan 8.370 nan 0.000 0.460 90 A N 1.010 123.823 122.820 -0.012 0.000 1.903 90 A HA -0.221 4.060 4.320 -0.065 0.000 0.219 90 A C 2.396 179.978 177.584 -0.004 0.000 1.191 90 A CA 1.399 53.431 52.037 -0.008 0.000 0.638 90 A CB -0.948 18.049 19.000 -0.006 0.000 0.823 90 A HN 0.251 nan 8.150 nan 0.000 0.451 91 I N -1.164 119.408 120.570 0.004 0.000 2.226 91 I HA -0.315 3.816 4.170 -0.065 0.000 0.245 91 I C 2.781 178.900 176.117 0.003 0.000 1.100 91 I CA 1.682 62.986 61.300 0.006 0.000 1.374 91 I CB -0.345 37.664 38.000 0.017 0.000 1.057 91 I HN 0.366 nan 8.210 nan 0.000 0.413 92 M N 0.163 119.765 119.600 0.004 0.000 2.159 92 M HA -0.195 4.246 4.480 -0.065 0.000 0.263 92 M C 2.126 178.425 176.300 -0.002 0.000 1.063 92 M CA 1.825 57.126 55.300 0.002 0.000 1.110 92 M CB -0.202 32.400 32.600 0.003 0.000 1.374 92 M HN 0.245 nan 8.290 nan 0.000 0.411 93 L N -1.085 120.136 121.223 -0.005 0.000 2.492 93 L HA 0.044 4.345 4.340 -0.065 0.000 0.223 93 L C 2.597 179.463 176.870 -0.006 0.000 1.132 93 L CA 0.136 54.972 54.840 -0.006 0.000 0.850 93 L CB -0.915 41.139 42.059 -0.008 0.000 0.966 93 L HN 0.209 nan 8.230 nan 0.000 0.454 94 A N 0.756 123.572 122.820 -0.007 0.000 1.902 94 A HA 0.029 4.310 4.320 -0.065 0.000 0.217 94 A C 1.839 179.421 177.584 -0.004 0.000 1.181 94 A CA 1.137 53.170 52.037 -0.008 0.000 0.623 94 A CB -0.944 18.050 19.000 -0.011 0.000 0.818 94 A HN 0.508 nan 8.150 nan 0.000 0.443 95 G N -0.720 108.076 108.800 -0.006 0.000 2.333 95 G HA2 -0.228 3.692 3.960 -0.065 0.000 0.296 95 G HA3 -0.228 3.692 3.960 -0.065 0.000 0.296 95 G C -0.109 174.787 174.900 -0.007 0.000 1.059 95 G CA 0.886 45.982 45.100 -0.007 0.000 1.050 95 G HN 0.731 nan 8.290 nan 0.000 0.508 96 K N -0.545 119.851 120.400 -0.007 0.000 2.568 96 K HA 0.427 4.708 4.320 -0.065 0.000 0.273 96 K C -2.893 173.702 176.600 -0.009 0.000 0.951 96 K CA -2.004 54.280 56.287 -0.005 0.000 0.854 96 K CB 2.360 34.864 32.500 0.006 0.000 1.424 96 K HN -0.037 nan 8.250 nan 0.000 0.427 97 P HA 0.076 nan 4.420 nan 0.000 0.267 97 P C -1.062 176.234 177.300 -0.006 0.000 1.209 97 P CA -0.325 62.769 63.100 -0.011 0.000 0.763 97 P CB 0.469 32.162 31.700 -0.012 0.000 0.816 98 V N 5.457 125.367 119.914 -0.007 0.000 2.448 98 V HA 0.415 4.496 4.120 -0.065 0.000 0.295 98 V C 0.345 176.434 176.094 -0.010 0.000 1.025 98 V CA -0.543 61.753 62.300 -0.006 0.000 0.859 98 V CB 1.614 33.435 31.823 -0.003 0.000 0.988 98 V HN 0.390 nan 8.190 nan 0.000 0.431 99 I N 3.458 124.018 120.570 -0.016 0.000 2.441 99 I HA 0.469 4.600 4.170 -0.065 0.000 0.295 99 I C 0.041 176.127 176.117 -0.053 0.000 0.994 99 I CA -0.421 60.861 61.300 -0.030 0.000 1.144 99 I CB 1.960 39.939 38.000 -0.035 0.000 1.314 99 I HN 0.678 nan 8.210 nan 0.000 0.445 100 E N 5.512 125.671 120.200 -0.069 0.000 2.175 100 E HA 0.559 4.869 4.350 -0.065 0.000 0.278 100 E C -1.599 174.867 176.600 -0.223 0.000 0.969 100 E CA -0.583 55.733 56.400 -0.140 0.000 0.796 100 E CB 1.559 31.199 29.700 -0.099 0.000 1.104 100 E HN 0.355 nan 8.360 nan 0.000 0.395 101 V N 4.949 124.645 119.914 -0.363 0.000 2.628 101 V HA 0.390 4.471 4.120 -0.065 0.000 0.306 101 V C -0.619 175.146 176.094 -0.549 0.000 1.045 101 V CA -0.815 61.232 62.300 -0.421 0.000 0.905 101 V CB 1.774 33.206 31.823 -0.652 0.000 0.997 101 V HN 0.718 nan 8.190 nan 0.000 0.436 102 H N 4.130 123.147 119.070 -0.090 0.000 2.667 102 H HA 0.440 4.957 4.556 -0.065 0.000 0.353 102 H C 0.460 175.796 175.328 0.013 0.000 1.072 102 H CA -0.591 55.449 56.048 -0.012 0.000 1.214 102 H CB 2.487 32.260 29.762 0.019 0.000 1.600 102 H HN 0.453 nan 8.280 nan 0.000 0.527 103 L N 1.238 122.589 121.223 0.213 0.000 2.046 103 L HA -0.110 4.190 4.340 -0.065 0.000 0.208 103 L C 1.438 178.375 176.870 0.111 0.000 1.077 103 L CA 1.502 56.463 54.840 0.202 0.000 0.747 103 L CB -0.176 42.062 42.059 0.299 0.000 0.896 103 L HN 0.575 nan 8.230 nan 0.000 0.432 104 T N -3.367 111.243 114.554 0.093 0.000 2.944 104 T HA 0.181 4.492 4.350 -0.065 0.000 0.284 104 T C 0.161 174.821 174.700 -0.066 0.000 1.010 104 T CA -0.836 61.240 62.100 -0.040 0.000 1.025 104 T CB 1.366 70.172 68.868 -0.103 0.000 1.079 104 T HN -0.063 nan 8.240 nan 0.000 0.516 105 N N 1.533 120.153 118.700 -0.133 0.000 2.421 105 N HA 0.068 4.768 4.740 -0.065 0.000 0.260 105 N C 1.333 176.757 175.510 -0.143 0.000 1.173 105 N CA -0.752 52.211 53.050 -0.145 0.000 0.960 105 N CB -0.341 38.044 38.487 -0.171 0.000 1.273 105 N HN 0.751 nan 8.380 nan 0.000 0.497 106 I N 0.131 120.610 120.570 -0.151 0.000 2.916 106 I HA -0.125 4.006 4.170 -0.065 0.000 0.267 106 I C 1.315 177.332 176.117 -0.168 0.000 1.263 106 I CA 0.708 61.901 61.300 -0.179 0.000 1.471 106 I CB 0.025 37.893 38.000 -0.220 0.000 1.089 106 I HN 0.227 nan 8.210 nan 0.000 0.468 107 Q N 1.961 121.680 119.800 -0.135 0.000 2.291 107 Q HA 0.050 4.350 4.340 -0.065 0.000 0.205 107 Q C 1.911 177.832 176.000 -0.131 0.000 0.970 107 Q CA 1.448 57.178 55.803 -0.121 0.000 0.876 107 Q CB -0.017 28.665 28.738 -0.093 0.000 0.935 107 Q HN 0.747 nan 8.270 nan 0.000 0.455 108 A N 0.320 123.055 122.820 -0.141 0.000 2.545 108 A HA 0.233 4.514 4.320 -0.065 0.000 0.277 108 A C 0.576 178.065 177.584 -0.158 0.000 1.301 108 A CA -0.243 51.712 52.037 -0.137 0.000 0.935 108 A CB 0.231 19.155 19.000 -0.128 0.000 1.093 108 A HN 0.030 nan 8.150 nan 0.000 0.519 109 R N -0.303 120.079 120.500 -0.195 0.000 3.173 109 R HA 0.461 4.762 4.340 -0.065 0.000 0.225 109 R C -0.680 175.440 176.300 -0.300 0.000 1.587 109 R CA -0.989 54.970 56.100 -0.234 0.000 1.033 109 R CB 0.240 30.390 30.300 -0.249 0.000 1.804 109 R HN 0.294 nan 8.270 nan 0.000 0.526 110 E N 1.167 121.114 120.200 -0.421 0.000 2.458 110 E HA -0.128 4.183 4.350 -0.065 0.000 0.264 110 E C 0.544 176.774 176.600 -0.615 0.000 1.097 110 E CA 0.187 56.246 56.400 -0.568 0.000 0.973 110 E CB 0.431 29.555 29.700 -0.960 0.000 0.963 110 E HN 0.441 nan 8.360 nan 0.000 0.451 111 E N 1.261 121.205 120.200 -0.426 0.000 2.110 111 E HA -0.189 4.122 4.350 -0.065 0.000 0.193 111 E C 1.305 177.752 176.600 -0.254 0.000 0.988 111 E CA 1.339 57.586 56.400 -0.254 0.000 0.804 111 E CB -0.199 29.442 29.700 -0.097 0.000 0.745 111 E HN 0.650 nan 8.360 nan 0.000 0.458 112 F N -1.116 118.751 119.950 -0.139 0.000 2.641 112 F HA 0.169 4.657 4.527 -0.065 0.000 0.298 112 F C 1.701 177.292 175.800 -0.347 0.000 1.146 112 F CA 0.419 58.319 58.000 -0.168 0.000 1.464 112 F CB -0.246 38.689 39.000 -0.109 0.000 1.101 112 F HN -0.140 nan 8.300 nan 0.000 0.585 113 R N 0.466 120.545 120.500 -0.701 0.000 2.334 113 R HA 0.152 4.452 4.340 -0.065 0.000 0.216 113 R C 1.634 177.610 176.300 -0.540 0.000 0.905 113 R CA -0.017 55.511 56.100 -0.954 0.000 1.064 113 R CB 0.039 29.893 30.300 -0.743 0.000 1.046 113 R HN 0.309 nan 8.270 nan 0.000 0.508 114 K N 0.277 120.489 120.400 -0.314 0.000 2.228 114 K HA -0.021 4.260 4.320 -0.065 0.000 0.202 114 K C 0.578 177.129 176.600 -0.083 0.000 1.051 114 K CA 0.376 56.562 56.287 -0.169 0.000 0.960 114 K CB 0.008 32.420 32.500 -0.147 0.000 0.743 114 K HN -0.043 nan 8.250 nan 0.000 0.458 115 N N 1.505 120.162 118.700 -0.072 0.000 2.411 115 N HA -0.022 4.679 4.740 -0.065 0.000 0.259 115 N C -1.474 174.059 175.510 0.038 0.000 1.103 115 N CA 0.260 53.265 53.050 -0.076 0.000 0.954 115 N CB 1.111 39.493 38.487 -0.176 0.000 1.085 115 N HN -0.176 nan 8.380 nan 0.000 0.485 116 S N 4.194 119.892 115.700 -0.004 0.000 2.532 116 S HA 0.262 4.693 4.470 -0.065 0.000 0.318 116 S C 0.610 175.220 174.600 0.015 0.000 1.083 116 S CA -0.587 57.628 58.200 0.024 0.000 1.131 116 S CB -0.084 63.168 63.200 0.087 0.000 0.973 116 S HN 0.485 nan 8.310 nan 0.000 0.468 117 Y N 2.868 123.218 120.300 0.084 0.000 2.145 117 Y HA -0.165 4.346 4.550 -0.066 0.000 0.286 117 Y C 3.041 178.970 175.900 0.050 0.000 1.145 117 Y CA 1.961 60.097 58.100 0.061 0.000 1.148 117 Y CB -1.184 37.310 38.460 0.057 0.000 0.981 117 Y HN 0.769 nan 8.280 nan 0.000 0.507 118 T N -3.045 111.644 114.554 0.225 0.000 2.746 118 T HA -0.147 4.164 4.350 -0.065 0.000 0.267 118 T C 2.384 177.147 174.700 0.104 0.000 1.039 118 T CA 1.315 63.498 62.100 0.137 0.000 1.142 118 T CB -1.224 67.713 68.868 0.115 0.000 0.866 118 T HN 0.364 nan 8.240 nan 0.000 0.444 119 G N 1.448 110.314 108.800 0.110 0.000 2.440 119 G HA2 0.010 3.931 3.960 -0.065 0.000 0.218 119 G HA3 0.010 3.931 3.960 -0.065 0.000 0.218 119 G C 1.918 176.862 174.900 0.073 0.000 1.154 119 G CA 0.866 46.022 45.100 0.092 0.000 0.767 119 G HN 0.789 nan 8.290 nan 0.000 0.552 120 A N 0.698 123.569 122.820 0.084 0.000 2.067 120 A HA 0.382 4.662 4.320 -0.065 0.000 0.219 120 A C 2.623 180.245 177.584 0.064 0.000 1.158 120 A CA 1.966 54.047 52.037 0.073 0.000 0.661 120 A CB -0.374 18.681 19.000 0.091 0.000 0.801 120 A HN 0.724 nan 8.150 nan 0.000 0.452 121 A N -1.435 121.425 122.820 0.067 0.000 2.081 121 A HA 0.209 4.490 4.320 -0.065 0.000 0.214 121 A C 1.147 178.751 177.584 0.032 0.000 1.158 121 A CA 0.563 52.629 52.037 0.047 0.000 0.724 121 A CB -0.635 18.394 19.000 0.049 0.000 0.826 121 A HN 0.495 nan 8.150 nan 0.000 0.463 122 C N -1.146 118.174 119.300 0.033 0.000 2.580 122 C HA 0.492 4.913 4.460 -0.065 0.000 0.371 122 C C 2.339 177.337 174.990 0.014 0.000 1.308 122 C CA -0.114 58.915 59.018 0.018 0.000 2.428 122 C CB 0.576 28.324 27.740 0.014 0.000 2.529 122 C HN 0.589 nan 8.230 nan 0.000 0.657 123 G N 0.616 109.419 108.800 0.004 0.000 2.421 123 G HA2 0.361 4.282 3.960 -0.065 0.000 0.216 123 G HA3 0.361 4.282 3.960 -0.065 0.000 0.216 123 G C 0.592 175.494 174.900 0.005 0.000 1.171 123 G CA 1.101 46.201 45.100 0.001 0.000 0.775 123 G HN 1.083 nan 8.290 nan 0.000 0.543 124 G N -1.990 106.812 108.800 0.003 0.000 2.672 124 G HA2 0.519 4.439 3.960 -0.065 0.000 0.292 124 G HA3 0.519 4.439 3.960 -0.065 0.000 0.292 124 G C -2.047 172.858 174.900 0.008 0.000 1.375 124 G CA -0.376 44.728 45.100 0.007 0.000 0.890 124 G HN 0.366 nan 8.290 nan 0.000 0.476 125 V N 0.797 120.725 119.914 0.023 0.000 2.638 125 V HA 0.566 4.647 4.120 -0.065 0.000 0.306 125 V C -0.592 175.536 176.094 0.056 0.000 1.052 125 V CA -0.545 61.777 62.300 0.038 0.000 0.885 125 V CB 1.693 33.559 31.823 0.071 0.000 0.999 125 V HN 0.653 nan 8.190 nan 0.000 0.424 126 I N 5.867 126.467 120.570 0.049 0.000 2.465 126 I HA 0.691 4.821 4.170 -0.065 0.000 0.291 126 I C -0.365 175.847 176.117 0.158 0.000 1.014 126 I CA -0.450 60.920 61.300 0.116 0.000 1.093 126 I CB 1.780 39.807 38.000 0.045 0.000 1.267 126 I HN 0.722 nan 8.210 nan 0.000 0.431 127 M N 3.889 123.615 119.600 0.210 0.000 2.371 127 M HA 0.751 5.192 4.480 -0.065 0.000 0.287 127 M C 0.055 176.272 176.300 -0.137 0.000 1.149 127 M CA -0.337 55.027 55.300 0.107 0.000 0.929 127 M CB 2.368 35.023 32.600 0.091 0.000 1.683 127 M HN 0.714 nan 8.290 nan 0.000 0.470 128 G N 1.897 110.608 108.800 -0.148 0.000 2.159 128 G HA2 -0.201 3.719 3.960 -0.065 0.000 0.227 128 G HA3 -0.201 3.719 3.960 -0.065 0.000 0.227 128 G C -0.369 174.274 174.900 -0.429 0.000 0.986 128 G CA 0.255 45.156 45.100 -0.332 0.000 0.651 128 G HN 0.755 nan 8.290 nan 0.000 0.523 129 F N 1.661 121.613 119.950 0.003 0.000 2.647 129 F HA 0.465 4.959 4.527 -0.055 0.000 0.300 129 F C 1.938 177.756 175.800 0.029 0.000 1.106 129 F CA 0.520 58.524 58.000 0.006 0.000 1.313 129 F CB 0.401 39.398 39.000 -0.006 0.000 1.007 129 F HN 0.634 nan 8.300 nan 0.000 0.536 130 G N 1.844 110.742 108.800 0.163 0.000 2.581 130 G HA2 -0.325 3.596 3.960 -0.065 0.000 0.291 130 G HA3 -0.325 3.596 3.960 -0.065 0.000 0.291 130 G C -1.651 173.389 174.900 0.232 0.000 1.277 130 G CA -0.044 45.158 45.100 0.169 0.000 0.959 130 G HN 0.212 nan 8.290 nan 0.000 0.554 131 P HA 0.020 nan 4.420 nan 0.000 0.220 131 P C 2.213 179.665 177.300 0.255 0.000 1.148 131 P CA 1.062 64.321 63.100 0.265 0.000 0.803 131 P CB -0.043 31.722 31.700 0.109 0.000 0.782 132 L N 0.305 121.621 121.223 0.155 0.000 2.051 132 L HA -0.138 4.163 4.340 -0.065 0.000 0.214 132 L C 2.237 179.112 176.870 0.009 0.000 1.076 132 L CA 2.374 57.255 54.840 0.068 0.000 0.758 132 L CB -1.730 40.365 42.059 0.061 0.000 0.890 132 L HN -0.001 nan 8.230 nan 0.000 0.433 133 G N -1.907 106.931 108.800 0.064 0.000 2.475 133 G HA2 -0.353 3.568 3.960 -0.065 0.000 0.220 133 G HA3 -0.353 3.568 3.960 -0.065 0.000 0.220 133 G C 1.413 176.221 174.900 -0.153 0.000 1.125 133 G CA 1.192 46.260 45.100 -0.053 0.000 0.755 133 G HN 0.522 nan 8.290 nan 0.000 0.565 134 Y N 0.595 120.878 120.300 -0.028 0.000 2.224 134 Y HA -0.076 4.432 4.550 -0.070 0.000 0.289 134 Y C 2.765 178.585 175.900 -0.134 0.000 1.146 134 Y CA 1.638 59.717 58.100 -0.036 0.000 1.182 134 Y CB -0.194 38.279 38.460 0.021 0.000 0.983 134 Y HN 0.272 nan 8.280 nan 0.000 0.524 135 N N -0.695 117.940 118.700 -0.109 0.000 2.250 135 N HA -0.115 4.585 4.740 -0.065 0.000 0.181 135 N C 1.656 176.884 175.510 -0.471 0.000 1.017 135 N CA 0.942 53.702 53.050 -0.484 0.000 0.866 135 N CB -0.166 37.903 38.487 -0.697 0.000 0.985 135 N HN 0.247 nan 8.380 nan 0.000 0.429 136 M N 0.937 120.357 119.600 -0.300 0.000 2.106 136 M HA -0.205 4.236 4.480 -0.065 0.000 0.259 136 M C 2.395 178.597 176.300 -0.163 0.000 1.068 136 M CA 1.551 56.711 55.300 -0.233 0.000 1.100 136 M CB -0.384 32.049 32.600 -0.280 0.000 1.351 136 M HN 0.248 nan 8.290 nan 0.000 0.404 137 A N 0.402 123.136 122.820 -0.144 0.000 1.883 137 A HA -0.163 4.118 4.320 -0.065 0.000 0.217 137 A C 2.149 179.703 177.584 -0.050 0.000 1.186 137 A CA 1.545 53.529 52.037 -0.088 0.000 0.624 137 A CB -0.984 17.967 19.000 -0.082 0.000 0.822 137 A HN 0.455 nan 8.150 nan 0.000 0.444 138 L N -1.213 119.972 121.223 -0.064 0.000 1.989 138 L HA -0.257 4.044 4.340 -0.065 0.000 0.211 138 L C 2.859 179.768 176.870 0.065 0.000 1.071 138 L CA 1.996 56.839 54.840 0.004 0.000 0.749 138 L CB -0.392 41.661 42.059 -0.011 0.000 0.890 138 L HN 0.601 nan 8.230 nan 0.000 0.431 139 M N -0.513 119.114 119.600 0.045 0.000 2.088 139 M HA -0.316 4.124 4.480 -0.065 0.000 0.256 139 M C 2.248 178.587 176.300 0.065 0.000 1.071 139 M CA 2.516 57.895 55.300 0.130 0.000 1.097 139 M CB -0.218 32.441 32.600 0.099 0.000 1.315 139 M HN 0.328 nan 8.290 nan 0.000 0.406 140 A N -0.166 122.663 122.820 0.015 0.000 1.897 140 A HA -0.192 4.089 4.320 -0.065 0.000 0.215 140 A C 2.024 179.616 177.584 0.014 0.000 1.181 140 A CA 1.780 53.821 52.037 0.006 0.000 0.620 140 A CB -0.678 18.312 19.000 -0.017 0.000 0.821 140 A HN 0.668 nan 8.150 nan 0.000 0.443 141 M N -0.331 119.279 119.600 0.017 0.000 2.117 141 M HA -0.066 4.374 4.480 -0.065 0.000 0.262 141 M C 1.875 178.193 176.300 0.030 0.000 1.065 141 M CA 1.637 56.949 55.300 0.019 0.000 1.114 141 M CB -0.469 32.144 32.600 0.021 0.000 1.361 141 M HN 0.101 nan 8.290 nan 0.000 0.408 142 V N 0.830 120.774 119.914 0.050 0.000 2.295 142 V HA -0.278 3.802 4.120 -0.065 0.000 0.246 142 V C 2.366 178.484 176.094 0.040 0.000 1.049 142 V CA 2.006 64.338 62.300 0.053 0.000 1.024 142 V CB -0.934 30.937 31.823 0.080 0.000 0.648 142 V HN 0.550 nan 8.190 nan 0.000 0.447 143 N N -0.029 118.696 118.700 0.041 0.000 2.104 143 N HA -0.144 4.557 4.740 -0.065 0.000 0.190 143 N C 1.793 177.316 175.510 0.021 0.000 1.024 143 N CA 1.810 54.879 53.050 0.031 0.000 0.853 143 N CB -0.205 38.300 38.487 0.030 0.000 1.008 143 N HN 0.429 nan 8.380 nan 0.000 0.424 144 I N 0.989 121.568 120.570 0.014 0.000 2.286 144 I HA -0.228 3.902 4.170 -0.065 0.000 0.248 144 I C 2.181 178.298 176.117 0.001 0.000 1.115 144 I CA 0.735 62.036 61.300 0.002 0.000 1.392 144 I CB -0.065 37.931 38.000 -0.005 0.000 1.065 144 I HN 0.101 nan 8.210 nan 0.000 0.418 145 L N -0.005 121.224 121.223 0.010 0.000 2.109 145 L HA -0.114 4.186 4.340 -0.065 0.000 0.207 145 L C 2.820 179.701 176.870 0.019 0.000 1.086 145 L CA 0.989 55.836 54.840 0.011 0.000 0.760 145 L CB -0.624 41.444 42.059 0.016 0.000 0.910 145 L HN 0.220 nan 8.230 nan 0.000 0.437 146 A N 0.221 123.056 122.820 0.024 0.000 1.865 146 A HA -0.257 4.024 4.320 -0.065 0.000 0.217 146 A C 2.125 179.733 177.584 0.040 0.000 1.191 146 A CA 1.855 53.910 52.037 0.030 0.000 0.623 146 A CB -0.513 18.504 19.000 0.029 0.000 0.826 146 A HN 0.420 nan 8.150 nan 0.000 0.444 147 E N -0.772 119.451 120.200 0.039 0.000 2.023 147 E HA -0.242 4.069 4.350 -0.065 0.000 0.196 147 E C 2.153 178.802 176.600 0.080 0.000 1.003 147 E CA 1.712 58.147 56.400 0.058 0.000 0.809 147 E CB -0.313 29.411 29.700 0.040 0.000 0.755 147 E HN 0.653 nan 8.360 nan 0.000 0.449 148 M N 0.679 120.296 119.600 0.028 0.000 2.088 148 M HA -0.277 4.164 4.480 -0.065 0.000 0.256 148 M C 2.263 178.619 176.300 0.094 0.000 1.071 148 M CA 1.734 57.039 55.300 0.008 0.000 1.097 148 M CB -0.300 32.278 32.600 -0.036 0.000 1.315 148 M HN -0.005 nan 8.290 nan 0.000 0.406 149 K N 0.065 120.508 120.400 0.071 0.000 2.009 149 K HA -0.177 4.103 4.320 -0.065 0.000 0.210 149 K C 2.140 178.797 176.600 0.095 0.000 1.049 149 K CA 1.667 57.998 56.287 0.073 0.000 0.929 149 K CB -0.446 32.080 32.500 0.045 0.000 0.714 149 K HN 0.356 nan 8.250 nan 0.000 0.440 150 A N 1.538 124.413 122.820 0.092 0.000 1.859 150 A HA -0.243 4.038 4.320 -0.065 0.000 0.217 150 A C 2.049 179.703 177.584 0.117 0.000 1.198 150 A CA 1.819 53.906 52.037 0.084 0.000 0.629 150 A CB -1.037 18.008 19.000 0.075 0.000 0.830 150 A HN 0.407 nan 8.150 nan 0.000 0.446 151 F N 0.800 120.752 119.950 0.004 0.000 2.115 151 F HA -0.291 4.196 4.527 -0.067 0.000 0.300 151 F C 2.415 178.216 175.800 0.003 0.000 1.092 151 F CA 2.421 60.424 58.000 0.004 0.000 1.245 151 F CB -0.547 38.456 39.000 0.005 0.000 0.995 151 F HN 0.379 nan 8.300 nan 0.000 0.481 152 Q N -0.474 119.537 119.800 0.352 0.000 2.050 152 Q HA -0.237 4.064 4.340 -0.065 0.000 0.202 152 Q C 2.190 178.240 176.000 0.084 0.000 0.980 152 Q CA 1.915 57.869 55.803 0.250 0.000 0.840 152 Q CB -0.311 28.529 28.738 0.169 0.000 0.898 152 Q HN 0.411 nan 8.270 nan 0.000 0.424 153 E N 0.316 120.543 120.200 0.046 0.000 2.112 153 E HA -0.060 4.251 4.350 -0.065 0.000 0.190 153 E C 1.613 178.191 176.600 -0.037 0.000 0.979 153 E CA 1.191 57.594 56.400 0.006 0.000 0.814 153 E CB -0.172 29.534 29.700 0.010 0.000 0.762 153 E HN 0.315 nan 8.360 nan 0.000 0.460 154 A N 0.205 122.985 122.820 -0.067 0.000 2.066 154 A HA -0.083 4.198 4.320 -0.065 0.000 0.218 154 A C 2.080 179.553 177.584 -0.185 0.000 1.157 154 A CA 1.111 53.081 52.037 -0.113 0.000 0.670 154 A CB -0.280 18.653 19.000 -0.111 0.000 0.804 154 A HN 0.211 nan 8.150 nan 0.000 0.453 155 Q N -0.180 119.459 119.800 -0.268 0.000 2.408 155 Q HA -0.025 4.276 4.340 -0.065 0.000 0.205 155 Q C 1.776 177.691 176.000 -0.141 0.000 0.919 155 Q CA 1.090 56.707 55.803 -0.311 0.000 0.932 155 Q CB 0.191 28.555 28.738 -0.623 0.000 1.058 155 Q HN 0.931 nan 8.270 nan 0.000 0.517 156 K N -1.392 118.959 120.400 -0.082 0.000 2.211 156 K HA 0.063 4.344 4.320 -0.065 0.000 0.201 156 K C 0.889 177.467 176.600 -0.038 0.000 1.052 156 K CA 0.741 57.005 56.287 -0.039 0.000 0.973 156 K CB 0.089 32.582 32.500 -0.012 0.000 0.766 156 K HN -0.111 nan 8.250 nan 0.000 0.466 157 N N 1.256 119.928 118.700 -0.045 0.000 2.370 157 N HA 0.064 4.764 4.740 -0.065 0.000 0.198 157 N C -0.559 174.926 175.510 -0.041 0.000 1.156 157 N CA -0.061 52.967 53.050 -0.036 0.000 0.839 157 N CB -0.121 38.347 38.487 -0.032 0.000 0.989 157 N HN 0.217 nan 8.380 nan 0.000 0.468 158 N N 0.000 118.669 118.700 -0.052 0.000 1.763 158 N HA 0.000 4.701 4.740 -0.065 0.000 0.220 158 N CA 0.000 53.021 53.050 -0.048 0.000 0.885 158 N CB 0.000 38.450 38.487 -0.062 0.000 1.341 158 N HN 0.000 nan 8.380 nan 0.000 0.667