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 1l23_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRAILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL 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 0.000 175.813 176.300 -0.811 0.000 1.140 1 M CA 0.000 54.782 55.300 -0.863 0.000 0.988 1 M CB 0.000 31.655 32.600 -1.575 0.000 1.302 2 N N 2.023 120.359 118.700 -0.606 0.000 2.774 2 N HA 0.479 5.218 4.740 -0.001 0.000 0.264 2 N C -0.101 175.280 175.510 -0.215 0.000 1.415 2 N CA -0.851 52.044 53.050 -0.258 0.000 0.815 2 N CB 0.480 38.938 38.487 -0.048 0.000 1.514 2 N HN 0.625 nan 8.380 nan 0.000 0.523 3 I N -0.274 120.246 120.570 -0.083 0.000 2.264 3 I HA -0.054 4.116 4.170 -0.001 0.000 0.248 3 I C 1.131 177.075 176.117 -0.289 0.000 1.111 3 I CA 1.410 62.590 61.300 -0.200 0.000 1.382 3 I CB -0.564 37.260 38.000 -0.294 0.000 1.060 3 I HN 0.613 nan 8.210 nan 0.000 0.418 4 F N 0.822 120.686 119.950 -0.143 0.000 2.113 4 F HA -0.165 4.362 4.527 -0.001 0.000 0.297 4 F C 2.514 178.348 175.800 0.056 0.000 1.103 4 F CA 1.796 59.751 58.000 -0.076 0.000 1.248 4 F CB -0.693 38.235 39.000 -0.121 0.000 0.999 4 F HN 0.097 nan 8.300 nan 0.000 0.475 5 E N -0.170 120.087 120.200 0.095 0.000 2.106 5 E HA -0.238 4.111 4.350 -0.001 0.000 0.192 5 E C 2.211 178.750 176.600 -0.102 0.000 0.984 5 E CA 1.121 57.511 56.400 -0.018 0.000 0.806 5 E CB -0.234 29.381 29.700 -0.142 0.000 0.750 5 E HN 0.402 nan 8.360 nan 0.000 0.458 6 M N 0.627 120.081 119.600 -0.243 0.000 2.065 6 M HA -0.203 4.276 4.480 -0.001 0.000 0.259 6 M C 2.141 178.351 176.300 -0.150 0.000 1.071 6 M CA 1.578 56.652 55.300 -0.377 0.000 1.109 6 M CB -0.046 32.310 32.600 -0.406 0.000 1.313 6 M HN 0.132 nan 8.290 nan 0.000 0.408 7 L N -0.360 120.807 121.223 -0.093 0.000 2.131 7 L HA -0.203 4.137 4.340 -0.001 0.000 0.210 7 L C 2.574 179.416 176.870 -0.047 0.000 1.092 7 L CA 1.076 55.870 54.840 -0.077 0.000 0.759 7 L CB -0.580 41.363 42.059 -0.193 0.000 0.903 7 L HN 0.340 nan 8.230 nan 0.000 0.435 8 R N 0.745 121.256 120.500 0.018 0.000 2.115 8 R HA -0.126 4.213 4.340 -0.001 0.000 0.230 8 R C 2.002 178.286 176.300 -0.028 0.000 1.111 8 R CA 1.513 57.570 56.100 -0.072 0.000 0.976 8 R CB -0.408 29.896 30.300 0.006 0.000 0.870 8 R HN 0.275 nan 8.270 nan 0.000 0.445 9 I N 0.370 120.959 120.570 0.031 0.000 2.233 9 I HA -0.211 3.958 4.170 -0.001 0.000 0.243 9 I C 1.405 177.578 176.117 0.094 0.000 1.093 9 I CA 1.433 62.782 61.300 0.082 0.000 1.380 9 I CB -0.239 37.872 38.000 0.186 0.000 1.067 9 I HN 0.181 nan 8.210 nan 0.000 0.413 10 D N 0.378 120.856 120.400 0.129 0.000 2.178 10 D HA -0.129 4.510 4.640 -0.001 0.000 0.202 10 D C 2.059 178.410 176.300 0.086 0.000 0.974 10 D CA 1.070 55.149 54.000 0.131 0.000 0.841 10 D CB -0.012 40.897 40.800 0.182 0.000 0.953 10 D HN 0.331 nan 8.370 nan 0.000 0.478 11 E N -0.156 120.071 120.200 0.046 0.000 2.340 11 E HA 0.232 4.581 4.350 -0.001 0.000 0.198 11 E C 1.348 177.958 176.600 0.016 0.000 0.961 11 E CA 0.505 56.945 56.400 0.068 0.000 0.905 11 E CB 0.801 30.544 29.700 0.073 0.000 0.884 11 E HN 0.185 nan 8.360 nan 0.000 0.491 12 G N 1.535 110.312 108.800 -0.038 0.000 2.741 12 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.222 12 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.222 12 G C -1.038 173.805 174.900 -0.094 0.000 1.364 12 G CA -0.163 44.896 45.100 -0.069 0.000 0.866 12 G HN 0.165 nan 8.290 nan 0.000 0.555 13 L N -0.067 121.099 121.223 -0.095 0.000 2.409 13 L HA 0.894 5.233 4.340 -0.001 0.000 0.272 13 L C -0.091 176.732 176.870 -0.078 0.000 0.980 13 L CA -0.726 54.069 54.840 -0.075 0.000 0.826 13 L CB 1.732 43.753 42.059 -0.064 0.000 1.268 13 L HN 0.793 nan 8.230 nan 0.000 0.407 14 R N 5.557 126.036 120.500 -0.034 0.000 2.538 14 R HA 0.469 4.808 4.340 -0.001 0.000 0.292 14 R C -0.076 176.275 176.300 0.085 0.000 1.008 14 R CA -0.666 55.413 56.100 -0.036 0.000 0.896 14 R CB 1.831 31.985 30.300 -0.244 0.000 1.187 14 R HN 0.723 nan 8.270 nan 0.000 0.440 15 L N 1.360 122.617 121.223 0.057 0.000 2.592 15 L HA 0.194 4.534 4.340 -0.001 0.000 0.227 15 L C 0.462 177.382 176.870 0.085 0.000 1.127 15 L CA 0.420 55.300 54.840 0.066 0.000 0.884 15 L CB -0.113 41.967 42.059 0.035 0.000 1.065 15 L HN 0.333 nan 8.230 nan 0.000 0.457 16 K N 0.638 121.108 120.400 0.117 0.000 2.318 16 K HA 0.457 4.776 4.320 -0.001 0.000 0.249 16 K C -0.289 176.432 176.600 0.201 0.000 0.942 16 K CA -0.611 55.748 56.287 0.120 0.000 0.808 16 K CB 1.569 34.122 32.500 0.089 0.000 1.189 16 K HN -0.136 nan 8.250 nan 0.000 0.428 17 I N 5.007 125.663 120.570 0.142 0.000 2.845 17 I HA -0.039 4.130 4.170 -0.001 0.000 0.296 17 I C -0.164 176.108 176.117 0.258 0.000 1.216 17 I CA 0.604 61.989 61.300 0.143 0.000 1.438 17 I CB -0.153 37.867 38.000 0.034 0.000 1.342 17 I HN 0.642 nan 8.210 nan 0.000 0.577 18 Y N 4.393 124.795 120.300 0.170 0.000 2.677 18 Y HA 0.641 5.190 4.550 -0.001 0.000 0.334 18 Y C -1.177 174.833 175.900 0.184 0.000 1.154 18 Y CA -1.546 56.649 58.100 0.158 0.000 1.070 18 Y CB 1.008 39.524 38.460 0.093 0.000 1.294 18 Y HN 0.257 nan 8.280 nan 0.000 0.475 19 K N 2.312 122.832 120.400 0.200 0.000 2.185 19 K HA 0.202 4.521 4.320 -0.001 0.000 0.269 19 K C -0.883 175.781 176.600 0.106 0.000 0.987 19 K CA -0.847 55.439 56.287 -0.002 0.000 0.865 19 K CB 1.131 33.588 32.500 -0.072 0.000 1.090 19 K HN 0.843 nan 8.250 nan 0.000 0.450 20 D N 0.766 121.153 120.400 -0.022 0.000 2.398 20 D HA -0.070 4.569 4.640 -0.001 0.000 0.264 20 D C 1.138 177.457 176.300 0.032 0.000 1.263 20 D CA -0.148 53.904 54.000 0.087 0.000 1.037 20 D CB 0.162 40.996 40.800 0.058 0.000 1.101 20 D HN 0.567 nan 8.370 nan 0.000 0.551 21 T N -2.800 111.782 114.554 0.046 0.000 2.881 21 T HA -0.143 4.206 4.350 -0.001 0.000 0.270 21 T C 1.094 175.740 174.700 -0.089 0.000 1.068 21 T CA 0.949 63.047 62.100 -0.002 0.000 1.131 21 T CB -0.256 68.625 68.868 0.021 0.000 0.871 21 T HN 0.422 nan 8.240 nan 0.000 0.479 22 E N 0.984 121.077 120.200 -0.179 0.000 2.489 22 E HA 0.231 4.581 4.350 -0.001 0.000 0.193 22 E C 1.618 177.854 176.600 -0.608 0.000 1.057 22 E CA 0.556 56.718 56.400 -0.396 0.000 0.866 22 E CB 0.025 29.396 29.700 -0.549 0.000 0.916 22 E HN 0.764 nan 8.360 nan 0.000 0.500 23 G N 1.105 109.655 108.800 -0.416 0.000 2.141 23 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.242 23 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.242 23 G C -0.086 174.585 174.900 -0.382 0.000 0.982 23 G CA -0.015 44.869 45.100 -0.361 0.000 0.662 23 G HN 0.297 nan 8.290 nan 0.000 0.527 24 Y N -0.746 119.438 120.300 -0.194 0.000 2.352 24 Y HA 0.564 5.113 4.550 -0.001 0.000 0.326 24 Y C 0.963 176.702 175.900 -0.268 0.000 1.166 24 Y CA -1.415 56.538 58.100 -0.244 0.000 1.182 24 Y CB 0.858 39.241 38.460 -0.128 0.000 1.216 24 Y HN 0.147 nan 8.280 nan 0.000 0.474 25 Y N 1.789 122.137 120.300 0.081 0.000 2.569 25 Y HA 0.122 4.671 4.550 -0.001 0.000 0.332 25 Y C 0.380 176.195 175.900 -0.141 0.000 1.120 25 Y CA 0.205 58.273 58.100 -0.054 0.000 1.416 25 Y CB 0.356 38.804 38.460 -0.020 0.000 1.210 25 Y HN 0.531 nan 8.280 nan 0.000 0.528 26 T N 4.813 119.264 114.554 -0.172 0.000 2.883 26 T HA 0.689 5.038 4.350 -0.001 0.000 0.296 26 T C -1.228 173.267 174.700 -0.340 0.000 1.117 26 T CA -0.739 61.156 62.100 -0.341 0.000 1.006 26 T CB 2.228 70.720 68.868 -0.626 0.000 1.191 26 T HN 0.523 nan 8.240 nan 0.000 0.508 27 I N -0.570 119.976 120.570 -0.039 0.000 3.093 27 I HA 0.582 4.751 4.170 -0.001 0.000 0.308 27 I C 0.564 176.853 176.117 0.287 0.000 1.303 27 I CA 0.333 61.742 61.300 0.183 0.000 0.975 27 I CB 1.602 39.685 38.000 0.138 0.000 1.286 27 I HN 0.920 nan 8.210 nan 0.000 0.459 28 G N 4.260 113.222 108.800 0.269 0.000 2.556 28 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.283 28 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.283 28 G C -0.104 174.892 174.900 0.160 0.000 1.177 28 G CA 0.391 45.595 45.100 0.174 0.000 0.978 28 G HN 0.754 nan 8.290 nan 0.000 0.554 29 I N 2.728 123.343 120.570 0.075 0.000 2.234 29 I HA 0.480 4.649 4.170 -0.001 0.000 0.287 29 I C 1.405 177.636 176.117 0.190 0.000 1.131 29 I CA 0.966 62.226 61.300 -0.067 0.000 1.335 29 I CB 0.270 37.873 38.000 -0.661 0.000 1.511 29 I HN 1.781 nan 8.210 nan 0.000 0.588 30 G N 2.745 111.727 108.800 0.303 0.000 2.221 30 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.265 30 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.265 30 G C 0.185 175.235 174.900 0.250 0.000 1.041 30 G CA 0.006 45.320 45.100 0.357 0.000 0.807 30 G HN 0.737 nan 8.290 nan 0.000 0.502 31 H N -0.331 118.825 119.070 0.143 0.000 2.911 31 H HA 0.516 5.071 4.556 -0.001 0.000 0.273 31 H C 0.754 176.077 175.328 -0.008 0.000 1.157 31 H CA -0.763 55.317 56.048 0.054 0.000 1.402 31 H CB 0.288 30.102 29.762 0.086 0.000 1.463 31 H HN 0.404 nan 8.280 nan 0.000 0.475 32 L N 5.340 126.327 121.223 -0.394 0.000 2.499 32 L HA 0.049 4.389 4.340 -0.001 0.000 0.273 32 L C -0.123 176.568 176.870 -0.298 0.000 1.195 32 L CA 0.478 55.154 54.840 -0.274 0.000 0.882 32 L CB 0.352 42.273 42.059 -0.230 0.000 1.133 32 L HN 0.847 nan 8.230 nan 0.000 0.483 33 L N 2.887 124.053 121.223 -0.094 0.000 2.269 33 L HA 0.264 4.603 4.340 -0.001 0.000 0.200 33 L C 0.792 177.640 176.870 -0.037 0.000 1.069 33 L CA 0.745 55.578 54.840 -0.012 0.000 0.804 33 L CB -0.020 42.076 42.059 0.061 0.000 0.987 33 L HN 0.800 nan 8.230 nan 0.000 0.468 34 T N -1.803 112.731 114.554 -0.032 0.000 2.886 34 T HA 0.209 4.558 4.350 -0.001 0.000 0.330 34 T C -0.376 174.231 174.700 -0.156 0.000 1.488 34 T CA -0.646 61.414 62.100 -0.066 0.000 1.054 34 T CB 1.574 70.448 68.868 0.011 0.000 1.348 34 T HN -0.007 nan 8.240 nan 0.000 0.489 35 K N 1.184 121.402 120.400 -0.303 0.000 2.393 35 K HA 0.172 4.491 4.320 -0.001 0.000 0.193 35 K C 0.948 177.454 176.600 -0.156 0.000 1.026 35 K CA -0.044 55.889 56.287 -0.589 0.000 1.064 35 K CB 0.308 32.357 32.500 -0.752 0.000 0.833 35 K HN 0.504 nan 8.250 nan 0.000 0.521 36 S N 1.947 117.630 115.700 -0.029 0.000 2.562 36 S HA 0.098 4.567 4.470 -0.001 0.000 0.281 36 S C -1.776 172.928 174.600 0.173 0.000 1.333 36 S CA -1.310 56.928 58.200 0.063 0.000 1.052 36 S CB 0.797 64.026 63.200 0.050 0.000 0.884 36 S HN -0.075 nan 8.310 nan 0.000 0.506 37 P HA 0.072 nan 4.420 nan 0.000 0.233 37 P C 0.148 177.630 177.300 0.303 0.000 1.167 37 P CA 0.336 63.545 63.100 0.182 0.000 0.770 37 P CB -0.015 31.747 31.700 0.104 0.000 0.837 38 S N 0.301 116.140 115.700 0.230 0.000 2.465 38 S HA 0.182 4.651 4.470 -0.001 0.000 0.279 38 S C 1.034 175.648 174.600 0.023 0.000 1.201 38 S CA -0.716 57.569 58.200 0.141 0.000 1.053 38 S CB 0.084 63.320 63.200 0.059 0.000 0.953 38 S HN -0.115 nan 8.310 nan 0.000 0.488 39 L N 5.968 127.122 121.223 -0.114 0.000 2.191 39 L HA -0.001 4.338 4.340 -0.001 0.000 0.212 39 L C 1.771 178.465 176.870 -0.294 0.000 1.103 39 L CA 1.790 56.330 54.840 -0.500 0.000 0.769 39 L CB -0.621 41.251 42.059 -0.311 0.000 0.908 39 L HN 0.657 nan 8.230 nan 0.000 0.438 40 N N 0.055 118.672 118.700 -0.137 0.000 2.171 40 N HA -0.041 4.698 4.740 -0.001 0.000 0.184 40 N C 1.852 177.315 175.510 -0.077 0.000 1.021 40 N CA 1.384 54.381 53.050 -0.088 0.000 0.854 40 N CB -0.285 38.176 38.487 -0.043 0.000 0.994 40 N HN 0.500 nan 8.380 nan 0.000 0.426 41 A N 0.993 123.779 122.820 -0.057 0.000 1.972 41 A HA 0.001 4.320 4.320 -0.001 0.000 0.219 41 A C 2.317 179.868 177.584 -0.054 0.000 1.169 41 A CA 1.866 53.883 52.037 -0.033 0.000 0.635 41 A CB -0.608 18.394 19.000 0.003 0.000 0.810 41 A HN 0.320 nan 8.150 nan 0.000 0.446 42 A N -0.262 122.484 122.820 -0.125 0.000 1.897 42 A HA -0.088 4.231 4.320 -0.001 0.000 0.215 42 A C 2.076 179.590 177.584 -0.116 0.000 1.181 42 A CA 1.718 53.668 52.037 -0.145 0.000 0.620 42 A CB -0.354 18.413 19.000 -0.389 0.000 0.821 42 A HN 0.503 nan 8.150 nan 0.000 0.443 43 K N -0.264 120.054 120.400 -0.138 0.000 2.148 43 K HA -0.079 4.240 4.320 -0.001 0.000 0.204 43 K C 2.373 178.944 176.600 -0.048 0.000 1.050 43 K CA 1.245 57.480 56.287 -0.086 0.000 0.942 43 K CB -0.143 32.306 32.500 -0.084 0.000 0.724 43 K HN 0.449 nan 8.250 nan 0.000 0.446 44 S N 0.784 116.458 115.700 -0.044 0.000 2.355 44 S HA -0.133 4.336 4.470 -0.001 0.000 0.222 44 S C 1.793 176.385 174.600 -0.013 0.000 1.031 44 S CA 1.050 59.236 58.200 -0.025 0.000 0.993 44 S CB -0.064 63.123 63.200 -0.023 0.000 0.859 44 S HN 0.181 nan 8.310 nan 0.000 0.453 45 E N 0.962 121.155 120.200 -0.011 0.000 2.077 45 E HA -0.117 4.232 4.350 -0.001 0.000 0.193 45 E C 2.092 178.704 176.600 0.021 0.000 0.989 45 E CA 0.916 57.322 56.400 0.009 0.000 0.800 45 E CB -0.666 29.043 29.700 0.015 0.000 0.746 45 E HN 0.475 nan 8.360 nan 0.000 0.452 46 L N 2.008 123.238 121.223 0.012 0.000 1.989 46 L HA -0.202 4.138 4.340 -0.001 0.000 0.211 46 L C 1.578 178.449 176.870 0.000 0.000 1.071 46 L CA 2.026 56.874 54.840 0.013 0.000 0.749 46 L CB -0.591 41.470 42.059 0.003 0.000 0.890 46 L HN -0.072 nan 8.230 nan 0.000 0.431 47 D N -0.476 119.921 120.400 -0.005 0.000 2.144 47 D HA -0.225 4.414 4.640 -0.001 0.000 0.199 47 D C 2.147 178.444 176.300 -0.004 0.000 0.984 47 D CA 1.380 55.376 54.000 -0.007 0.000 0.834 47 D CB -0.108 40.687 40.800 -0.009 0.000 0.955 47 D HN 0.437 nan 8.370 nan 0.000 0.465 48 K N 0.576 120.975 120.400 -0.000 0.000 2.097 48 K HA -0.061 4.258 4.320 -0.001 0.000 0.206 48 K C 1.929 178.531 176.600 0.004 0.000 1.049 48 K CA 1.240 57.528 56.287 0.003 0.000 0.933 48 K CB 0.009 32.512 32.500 0.006 0.000 0.717 48 K HN 0.030 nan 8.250 nan 0.000 0.442 49 A N 0.835 123.658 122.820 0.005 0.000 1.968 49 A HA -0.045 4.274 4.320 -0.001 0.000 0.217 49 A C 1.893 179.459 177.584 -0.030 0.000 1.169 49 A CA 0.984 53.016 52.037 -0.009 0.000 0.638 49 A CB -0.193 18.799 19.000 -0.014 0.000 0.812 49 A HN 0.291 nan 8.150 nan 0.000 0.446 50 I N -1.713 118.843 120.570 -0.024 0.000 3.265 50 I HA 0.142 4.311 4.170 -0.001 0.000 0.282 50 I C 1.750 177.860 176.117 -0.012 0.000 1.207 50 I CA 1.352 62.639 61.300 -0.022 0.000 1.449 50 I CB -1.236 36.753 38.000 -0.019 0.000 1.121 50 I HN 0.503 nan 8.210 nan 0.000 0.442 51 G N 2.851 111.646 108.800 -0.008 0.000 2.132 51 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.228 51 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.228 51 G C 0.373 175.270 174.900 -0.005 0.000 1.000 51 G CA 0.462 45.559 45.100 -0.005 0.000 0.693 51 G HN 0.591 nan 8.290 nan 0.000 0.515 52 R N -1.794 118.703 120.500 -0.005 0.000 2.752 52 R HA 0.557 4.896 4.340 -0.001 0.000 0.271 52 R C -1.301 174.996 176.300 -0.005 0.000 1.026 52 R CA -0.987 55.110 56.100 -0.004 0.000 0.901 52 R CB 0.307 30.605 30.300 -0.003 0.000 1.243 52 R HN -0.005 nan 8.270 nan 0.000 0.463 53 N N 0.158 118.855 118.700 -0.005 0.000 2.415 53 N HA 0.215 4.954 4.740 -0.001 0.000 0.246 53 N C -0.249 175.258 175.510 -0.005 0.000 1.078 53 N CA -0.298 52.749 53.050 -0.006 0.000 0.942 53 N CB 0.835 39.319 38.487 -0.005 0.000 1.140 53 N HN 0.532 nan 8.380 nan 0.000 0.501 54 C N 1.375 120.672 119.300 -0.006 0.000 2.674 54 C HA 0.252 4.712 4.460 -0.001 0.000 0.276 54 C C 1.002 175.990 174.990 -0.003 0.000 1.300 54 C CA -0.409 58.607 59.018 -0.003 0.000 1.732 54 C CB -1.501 26.238 27.740 -0.001 0.000 2.076 54 C HN 0.949 nan 8.230 nan 0.000 0.548 55 N N 0.351 119.046 118.700 -0.008 0.000 2.738 55 N HA -0.127 4.612 4.740 -0.001 0.000 0.249 55 N C 0.751 176.256 175.510 -0.008 0.000 1.047 55 N CA 1.333 54.377 53.050 -0.010 0.000 0.707 55 N CB -1.305 37.179 38.487 -0.006 0.000 0.937 55 N HN 0.915 nan 8.380 nan 0.000 0.545 56 G N -2.426 106.367 108.800 -0.012 0.000 2.175 56 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.265 56 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.265 56 G C 0.013 174.924 174.900 0.018 0.000 0.979 56 G CA 0.630 45.727 45.100 -0.006 0.000 0.663 56 G HN 1.008 nan 8.290 nan 0.000 0.533 57 V N 1.249 121.173 119.914 0.017 0.000 2.841 57 V HA 0.808 4.927 4.120 -0.001 0.000 0.310 57 V C 0.318 176.425 176.094 0.023 0.000 1.090 57 V CA -0.402 61.914 62.300 0.027 0.000 0.930 57 V CB 2.124 33.960 31.823 0.022 0.000 1.014 57 V HN 0.800 nan 8.190 nan 0.000 0.425 58 I N 0.372 120.959 120.570 0.029 0.000 3.145 58 I HA 0.881 5.050 4.170 -0.001 0.000 0.313 58 I C 0.141 176.272 176.117 0.023 0.000 1.122 58 I CA -0.584 60.730 61.300 0.023 0.000 0.987 58 I CB 2.586 40.600 38.000 0.024 0.000 1.236 58 I HN 0.689 nan 8.210 nan 0.000 0.453 59 T N -0.596 113.968 114.554 0.017 0.000 2.847 59 T HA 0.307 4.657 4.350 -0.001 0.000 0.279 59 T C 0.805 175.517 174.700 0.020 0.000 0.984 59 T CA -0.382 61.727 62.100 0.016 0.000 0.988 59 T CB 1.685 70.560 68.868 0.011 0.000 1.040 59 T HN 0.905 nan 8.240 nan 0.000 0.528 60 K N 0.374 120.784 120.400 0.017 0.000 2.032 60 K HA -0.198 4.121 4.320 -0.001 0.000 0.209 60 K C 1.684 178.301 176.600 0.028 0.000 1.048 60 K CA 2.190 58.489 56.287 0.020 0.000 0.927 60 K CB -0.507 32.001 32.500 0.012 0.000 0.712 60 K HN 0.718 nan 8.250 nan 0.000 0.441 61 D N 0.223 120.636 120.400 0.021 0.000 2.116 61 D HA -0.168 4.471 4.640 -0.001 0.000 0.193 61 D C 1.696 178.013 176.300 0.029 0.000 0.998 61 D CA 1.616 55.629 54.000 0.022 0.000 0.836 61 D CB 0.080 40.887 40.800 0.011 0.000 0.951 61 D HN 0.341 nan 8.370 nan 0.000 0.449 62 E N -0.018 120.196 120.200 0.023 0.000 2.077 62 E HA -0.147 4.202 4.350 -0.001 0.000 0.193 62 E C 2.114 178.733 176.600 0.032 0.000 0.989 62 E CA 0.906 57.317 56.400 0.019 0.000 0.800 62 E CB -0.090 29.616 29.700 0.009 0.000 0.746 62 E HN 0.266 nan 8.360 nan 0.000 0.452 63 A N 1.219 124.067 122.820 0.046 0.000 1.933 63 A HA -0.228 4.092 4.320 -0.001 0.000 0.218 63 A C 1.903 179.565 177.584 0.130 0.000 1.175 63 A CA 1.433 53.512 52.037 0.070 0.000 0.628 63 A CB -0.336 18.698 19.000 0.056 0.000 0.814 63 A HN 0.142 nan 8.150 nan 0.000 0.444 64 E N -0.663 119.613 120.200 0.126 0.000 2.152 64 E HA -0.153 4.197 4.350 -0.001 0.000 0.192 64 E C 2.037 178.750 176.600 0.188 0.000 0.983 64 E CA 1.164 57.682 56.400 0.197 0.000 0.818 64 E CB -0.038 29.737 29.700 0.126 0.000 0.758 64 E HN 0.668 nan 8.360 nan 0.000 0.467 65 K N 0.867 121.333 120.400 0.110 0.000 2.025 65 K HA -0.120 4.199 4.320 -0.001 0.000 0.207 65 K C 2.055 178.719 176.600 0.106 0.000 1.049 65 K CA 0.829 57.165 56.287 0.081 0.000 0.933 65 K CB -0.022 32.500 32.500 0.037 0.000 0.714 65 K HN 0.070 nan 8.250 nan 0.000 0.438 66 L N 0.360 121.635 121.223 0.086 0.000 2.042 66 L HA -0.205 4.135 4.340 -0.001 0.000 0.210 66 L C 2.429 179.463 176.870 0.274 0.000 1.076 66 L CA 1.557 56.431 54.840 0.056 0.000 0.749 66 L CB -0.504 41.491 42.059 -0.107 0.000 0.893 66 L HN 0.283 nan 8.230 nan 0.000 0.432 67 F N 1.051 121.103 119.950 0.170 0.000 2.095 67 F HA -0.301 4.226 4.527 -0.001 0.000 0.298 67 F C 2.267 178.263 175.800 0.327 0.000 1.104 67 F CA 1.877 60.046 58.000 0.282 0.000 1.232 67 F CB -0.099 39.053 39.000 0.253 0.000 0.987 67 F HN 0.165 nan 8.300 nan 0.000 0.475 68 N N -0.184 118.665 118.700 0.247 0.000 2.104 68 N HA -0.256 4.483 4.740 -0.001 0.000 0.190 68 N C 1.661 177.261 175.510 0.149 0.000 1.024 68 N CA 1.633 54.786 53.050 0.171 0.000 0.853 68 N CB -0.219 38.312 38.487 0.074 0.000 1.008 68 N HN 0.470 nan 8.380 nan 0.000 0.424 69 Q N 0.443 120.330 119.800 0.144 0.000 2.084 69 Q HA -0.155 4.185 4.340 -0.001 0.000 0.202 69 Q C 1.135 177.216 176.000 0.134 0.000 0.978 69 Q CA 1.169 57.041 55.803 0.115 0.000 0.844 69 Q CB 0.020 28.816 28.738 0.096 0.000 0.898 69 Q HN 0.409 nan 8.270 nan 0.000 0.426 70 D N -0.035 120.495 120.400 0.216 0.000 2.144 70 D HA -0.116 4.523 4.640 -0.001 0.000 0.199 70 D C 2.002 178.438 176.300 0.227 0.000 0.984 70 D CA 0.900 55.035 54.000 0.224 0.000 0.834 70 D CB -0.137 40.848 40.800 0.309 0.000 0.955 70 D HN 0.058 nan 8.370 nan 0.000 0.465 71 V N 1.022 121.046 119.914 0.184 0.000 2.307 71 V HA -0.237 3.883 4.120 -0.001 0.000 0.245 71 V C 2.158 178.245 176.094 -0.012 0.000 1.045 71 V CA 1.884 64.175 62.300 -0.016 0.000 1.024 71 V CB -0.510 30.997 31.823 -0.528 0.000 0.651 71 V HN 0.085 nan 8.190 nan 0.000 0.449 72 D N 0.269 120.685 120.400 0.027 0.000 2.104 72 D HA -0.187 4.452 4.640 -0.001 0.000 0.194 72 D C 2.110 178.416 176.300 0.010 0.000 0.994 72 D CA 1.676 55.692 54.000 0.025 0.000 0.830 72 D CB -0.184 40.645 40.800 0.049 0.000 0.959 72 D HN 0.372 nan 8.370 nan 0.000 0.452 73 A N 0.306 123.142 122.820 0.026 0.000 1.933 73 A HA 0.018 4.337 4.320 -0.001 0.000 0.218 73 A C 2.345 179.922 177.584 -0.011 0.000 1.175 73 A CA 2.169 54.210 52.037 0.007 0.000 0.628 73 A CB -1.050 17.958 19.000 0.014 0.000 0.814 73 A HN 0.340 nan 8.150 nan 0.000 0.444 74 A N -0.487 122.341 122.820 0.013 0.000 1.877 74 A HA -0.018 4.301 4.320 -0.001 0.000 0.216 74 A C 2.235 179.791 177.584 -0.046 0.000 1.186 74 A CA 1.824 53.867 52.037 0.009 0.000 0.620 74 A CB -1.047 18.013 19.000 0.100 0.000 0.822 74 A HN 0.405 nan 8.150 nan 0.000 0.443 75 V N 0.037 119.912 119.914 -0.064 0.000 2.287 75 V HA -0.309 3.810 4.120 -0.001 0.000 0.248 75 V C 2.660 178.651 176.094 -0.171 0.000 1.053 75 V CA 2.396 64.609 62.300 -0.145 0.000 1.027 75 V CB -0.853 30.907 31.823 -0.105 0.000 0.646 75 V HN 0.525 nan 8.190 nan 0.000 0.447 76 R N -0.194 120.247 120.500 -0.097 0.000 2.081 76 R HA -0.139 4.200 4.340 -0.001 0.000 0.235 76 R C 2.428 178.679 176.300 -0.082 0.000 1.131 76 R CA 1.485 57.537 56.100 -0.079 0.000 0.960 76 R CB -0.573 29.701 30.300 -0.042 0.000 0.856 76 R HN 0.559 nan 8.270 nan 0.000 0.436 77 A N 1.083 123.858 122.820 -0.074 0.000 1.902 77 A HA -0.144 4.176 4.320 -0.001 0.000 0.217 77 A C 2.126 179.659 177.584 -0.086 0.000 1.181 77 A CA 1.184 53.181 52.037 -0.066 0.000 0.623 77 A CB -0.449 18.518 19.000 -0.054 0.000 0.818 77 A HN 0.186 nan 8.150 nan 0.000 0.443 78 I N -0.172 120.321 120.570 -0.128 0.000 2.208 78 I HA -0.280 3.889 4.170 -0.001 0.000 0.245 78 I C 2.254 178.273 176.117 -0.164 0.000 1.097 78 I CA 1.257 62.461 61.300 -0.160 0.000 1.363 78 I CB -0.283 37.542 38.000 -0.291 0.000 1.051 78 I HN 0.296 nan 8.210 nan 0.000 0.413 79 L N -0.160 120.944 121.223 -0.199 0.000 2.201 79 L HA -0.142 4.197 4.340 -0.001 0.000 0.212 79 L C 2.419 179.246 176.870 -0.072 0.000 1.105 79 L CA 1.130 55.884 54.840 -0.143 0.000 0.775 79 L CB -0.508 41.467 42.059 -0.141 0.000 0.913 79 L HN 0.169 nan 8.230 nan 0.000 0.440 80 R N -0.570 119.891 120.500 -0.064 0.000 2.276 80 R HA 0.053 4.392 4.340 -0.001 0.000 0.196 80 R C 0.671 176.953 176.300 -0.030 0.000 0.961 80 R CA -0.112 55.964 56.100 -0.039 0.000 1.024 80 R CB 0.002 30.281 30.300 -0.035 0.000 0.940 80 R HN 0.238 nan 8.270 nan 0.000 0.480 81 N N 0.557 119.236 118.700 -0.035 0.000 2.434 81 N HA 0.091 4.831 4.740 -0.001 0.000 0.272 81 N C 0.348 175.852 175.510 -0.010 0.000 1.040 81 N CA 0.070 53.107 53.050 -0.022 0.000 0.956 81 N CB 1.766 40.238 38.487 -0.025 0.000 1.108 81 N HN 0.015 nan 8.380 nan 0.000 0.481 82 A N 4.124 126.942 122.820 -0.004 0.000 2.067 82 A HA -0.095 4.224 4.320 -0.001 0.000 0.219 82 A C 1.864 179.453 177.584 0.009 0.000 1.158 82 A CA 1.346 53.385 52.037 0.003 0.000 0.661 82 A CB 0.027 19.029 19.000 0.003 0.000 0.801 82 A HN 0.717 nan 8.150 nan 0.000 0.452 83 K N -0.684 119.721 120.400 0.009 0.000 2.211 83 K HA 0.278 4.598 4.320 -0.001 0.000 0.201 83 K C 1.619 178.233 176.600 0.023 0.000 1.052 83 K CA 0.512 56.809 56.287 0.015 0.000 0.973 83 K CB -0.077 32.432 32.500 0.016 0.000 0.766 83 K HN 0.449 nan 8.250 nan 0.000 0.466 84 L N 0.344 121.578 121.223 0.019 0.000 2.168 84 L HA 0.024 4.363 4.340 -0.001 0.000 0.203 84 L C 2.347 179.255 176.870 0.063 0.000 1.078 84 L CA 0.759 55.619 54.840 0.033 0.000 0.780 84 L CB -0.289 41.775 42.059 0.008 0.000 0.939 84 L HN 0.091 nan 8.230 nan 0.000 0.451 85 K N 0.725 121.147 120.400 0.037 0.000 2.044 85 K HA -0.191 4.128 4.320 -0.001 0.000 0.210 85 K C -0.533 176.133 176.600 0.110 0.000 1.049 85 K CA 1.849 58.171 56.287 0.058 0.000 0.927 85 K CB -0.794 31.718 32.500 0.020 0.000 0.713 85 K HN 0.169 nan 8.250 nan 0.000 0.443 86 P HA -0.123 nan 4.420 nan 0.000 0.217 86 P C 1.463 178.815 177.300 0.088 0.000 1.150 86 P CA 1.032 64.174 63.100 0.071 0.000 0.832 86 P CB -0.012 31.714 31.700 0.042 0.000 0.787 87 V N -1.188 118.784 119.914 0.097 0.000 2.307 87 V HA -0.260 3.859 4.120 -0.001 0.000 0.245 87 V C 2.452 178.635 176.094 0.149 0.000 1.045 87 V CA 1.672 64.034 62.300 0.104 0.000 1.024 87 V CB -1.578 30.298 31.823 0.089 0.000 0.651 87 V HN -0.008 nan 8.190 nan 0.000 0.449 88 Y N 1.548 121.880 120.300 0.052 0.000 2.114 88 Y HA -0.306 4.242 4.550 -0.003 0.000 0.282 88 Y C 2.444 178.375 175.900 0.052 0.000 1.165 88 Y CA 2.241 60.374 58.100 0.056 0.000 1.148 88 Y CB -0.282 38.201 38.460 0.037 0.000 0.972 88 Y HN 0.293 nan 8.280 nan 0.000 0.504 89 D N -0.817 119.711 120.400 0.212 0.000 2.178 89 D HA -0.166 4.473 4.640 -0.001 0.000 0.201 89 D C 2.366 178.690 176.300 0.039 0.000 0.980 89 D CA 1.581 55.650 54.000 0.115 0.000 0.842 89 D CB -0.430 40.441 40.800 0.118 0.000 0.948 89 D HN 0.493 nan 8.370 nan 0.000 0.472 90 S N -0.630 115.100 115.700 0.050 0.000 2.489 90 S HA 0.016 4.486 4.470 -0.001 0.000 0.228 90 S C 1.045 175.678 174.600 0.056 0.000 0.995 90 S CA -0.114 58.115 58.200 0.048 0.000 0.934 90 S CB -0.112 63.121 63.200 0.055 0.000 0.771 90 S HN 0.091 nan 8.310 nan 0.000 0.522 91 L N 2.970 124.203 121.223 0.017 0.000 2.421 91 L HA 0.350 4.689 4.340 -0.001 0.000 0.263 91 L C 0.643 177.477 176.870 -0.061 0.000 1.122 91 L CA -0.871 53.982 54.840 0.023 0.000 0.804 91 L CB 0.488 42.537 42.059 -0.018 0.000 1.150 91 L HN 0.410 nan 8.230 nan 0.000 0.457 92 D N 1.066 121.432 120.400 -0.056 0.000 2.398 92 D HA 0.079 4.718 4.640 -0.001 0.000 0.247 92 D C 0.780 176.985 176.300 -0.158 0.000 1.227 92 D CA -0.121 53.821 54.000 -0.096 0.000 0.980 92 D CB 1.281 42.021 40.800 -0.101 0.000 1.106 92 D HN 0.568 nan 8.370 nan 0.000 0.493 93 A N 0.529 123.272 122.820 -0.129 0.000 1.908 93 A HA -0.127 4.192 4.320 -0.001 0.000 0.218 93 A C 2.385 179.872 177.584 -0.162 0.000 1.181 93 A CA 1.688 53.655 52.037 -0.117 0.000 0.627 93 A CB -0.931 18.047 19.000 -0.037 0.000 0.818 93 A HN 0.441 nan 8.150 nan 0.000 0.445 94 V N -0.144 119.613 119.914 -0.263 0.000 2.307 94 V HA -0.246 3.873 4.120 -0.001 0.000 0.245 94 V C 2.589 178.370 176.094 -0.523 0.000 1.045 94 V CA 2.172 64.159 62.300 -0.522 0.000 1.024 94 V CB -0.835 30.531 31.823 -0.762 0.000 0.651 94 V HN 0.522 nan 8.190 nan 0.000 0.449 95 R N -0.288 119.970 120.500 -0.402 0.000 2.120 95 R HA -0.103 4.236 4.340 -0.001 0.000 0.234 95 R C 2.531 178.698 176.300 -0.221 0.000 1.123 95 R CA 1.196 57.103 56.100 -0.322 0.000 0.975 95 R CB -0.340 29.850 30.300 -0.183 0.000 0.866 95 R HN 0.461 nan 8.270 nan 0.000 0.446 96 R N -0.048 120.319 120.500 -0.223 0.000 2.105 96 R HA -0.147 4.192 4.340 -0.001 0.000 0.239 96 R C 2.371 178.623 176.300 -0.080 0.000 1.135 96 R CA 1.613 57.573 56.100 -0.232 0.000 0.967 96 R CB -0.417 29.618 30.300 -0.442 0.000 0.861 96 R HN 0.277 nan 8.270 nan 0.000 0.442 97 C N -0.213 119.006 119.300 -0.135 0.000 2.425 97 C HA -0.082 4.377 4.460 -0.001 0.000 0.277 97 C C 2.884 177.774 174.990 -0.166 0.000 1.280 97 C CA 0.721 59.689 59.018 -0.083 0.000 1.744 97 C CB -0.957 26.803 27.740 0.034 0.000 1.989 97 C HN 0.599 nan 8.230 nan 0.000 0.491 98 A N -0.055 122.535 122.820 -0.383 0.000 1.933 98 A HA -0.142 4.177 4.320 -0.001 0.000 0.218 98 A C 2.035 179.416 177.584 -0.338 0.000 1.175 98 A CA 1.613 53.287 52.037 -0.604 0.000 0.628 98 A CB -0.562 17.555 19.000 -1.472 0.000 0.814 98 A HN 0.507 nan 8.150 nan 0.000 0.444 99 L N -0.207 120.977 121.223 -0.065 0.000 2.109 99 L HA -0.013 4.326 4.340 -0.001 0.000 0.207 99 L C 2.203 179.136 176.870 0.106 0.000 1.086 99 L CA 1.454 56.419 54.840 0.209 0.000 0.760 99 L CB -0.320 41.937 42.059 0.329 0.000 0.910 99 L HN 0.426 nan 8.230 nan 0.000 0.437 100 I N -0.342 120.284 120.570 0.093 0.000 2.226 100 I HA -0.302 3.867 4.170 -0.001 0.000 0.245 100 I C 2.340 178.494 176.117 0.061 0.000 1.100 100 I CA 1.284 62.627 61.300 0.072 0.000 1.374 100 I CB -0.590 37.440 38.000 0.050 0.000 1.057 100 I HN 0.433 nan 8.210 nan 0.000 0.413 101 N N 1.402 120.113 118.700 0.019 0.000 2.069 101 N HA -0.199 4.540 4.740 -0.001 0.000 0.191 101 N C 1.965 177.543 175.510 0.113 0.000 1.031 101 N CA 1.755 54.835 53.050 0.050 0.000 0.852 101 N CB -0.100 38.404 38.487 0.028 0.000 1.018 101 N HN 0.283 nan 8.380 nan 0.000 0.423 102 M N -0.027 119.589 119.600 0.027 0.000 2.108 102 M HA -0.147 4.332 4.480 -0.001 0.000 0.261 102 M C 2.237 178.487 176.300 -0.085 0.000 1.066 102 M CA 1.173 56.400 55.300 -0.122 0.000 1.107 102 M CB -0.246 32.161 32.600 -0.323 0.000 1.356 102 M HN -0.051 nan 8.290 nan 0.000 0.406 103 V N -0.182 119.722 119.914 -0.017 0.000 2.343 103 V HA -0.265 3.854 4.120 -0.001 0.000 0.247 103 V C 2.112 178.241 176.094 0.059 0.000 1.051 103 V CA 1.836 64.133 62.300 -0.005 0.000 1.036 103 V CB -0.761 31.062 31.823 0.000 0.000 0.654 103 V HN 0.376 nan 8.190 nan 0.000 0.451 104 F N 0.528 120.466 119.950 -0.019 0.000 2.134 104 F HA -0.214 4.312 4.527 -0.002 0.000 0.299 104 F C 2.536 178.358 175.800 0.037 0.000 1.097 104 F CA 2.327 60.339 58.000 0.019 0.000 1.264 104 F CB -0.124 38.905 39.000 0.049 0.000 1.001 104 F HN 0.125 nan 8.300 nan 0.000 0.479 105 Q N 0.006 119.982 119.800 0.295 0.000 2.062 105 Q HA -0.156 4.183 4.340 -0.001 0.000 0.196 105 Q C 2.067 178.117 176.000 0.083 0.000 0.967 105 Q CA 1.819 57.757 55.803 0.225 0.000 0.832 105 Q CB -0.083 28.815 28.738 0.268 0.000 0.899 105 Q HN 0.615 nan 8.270 nan 0.000 0.442 106 M N -2.113 117.494 119.600 0.011 0.000 2.333 106 M HA 0.366 4.845 4.480 -0.001 0.000 0.257 106 M C 0.338 176.617 176.300 -0.035 0.000 1.078 106 M CA 0.681 55.971 55.300 -0.017 0.000 1.005 106 M CB 1.256 33.817 32.600 -0.065 0.000 1.444 106 M HN 0.116 nan 8.290 nan 0.000 0.496 107 G N 2.212 110.979 108.800 -0.054 0.000 2.716 107 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.686 107 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.686 107 G C -0.076 174.793 174.900 -0.052 0.000 1.337 107 G CA 0.107 45.173 45.100 -0.057 0.000 0.829 107 G HN 0.635 nan 8.290 nan 0.000 0.599 108 E N -0.215 119.958 120.200 -0.046 0.000 2.070 108 E HA -0.203 4.147 4.350 -0.001 0.000 0.197 108 E C 2.488 179.074 176.600 -0.023 0.000 1.004 108 E CA 2.403 58.780 56.400 -0.038 0.000 0.805 108 E CB -0.248 29.431 29.700 -0.035 0.000 0.744 108 E HN 0.656 nan 8.360 nan 0.000 0.451 109 T N -0.168 114.378 114.554 -0.014 0.000 2.684 109 T HA -0.131 4.218 4.350 -0.001 0.000 0.267 109 T C 1.737 176.455 174.700 0.030 0.000 1.036 109 T CA 1.300 63.404 62.100 0.006 0.000 1.148 109 T CB -0.761 68.108 68.868 0.003 0.000 0.863 109 T HN 0.447 nan 8.240 nan 0.000 0.436 110 G N 1.033 109.850 108.800 0.027 0.000 2.446 110 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.217 110 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.217 110 G C 1.709 176.662 174.900 0.089 0.000 1.168 110 G CA 1.005 46.150 45.100 0.073 0.000 0.771 110 G HN 0.447 nan 8.290 nan 0.000 0.551 111 V N 1.517 121.392 119.914 -0.065 0.000 2.358 111 V HA -0.063 4.056 4.120 -0.001 0.000 0.246 111 V C 3.299 179.391 176.094 -0.003 0.000 1.047 111 V CA 1.790 63.975 62.300 -0.191 0.000 1.035 111 V CB -0.826 30.850 31.823 -0.246 0.000 0.658 111 V HN 0.462 nan 8.190 nan 0.000 0.452 112 A N 0.711 123.545 122.820 0.024 0.000 2.076 112 A HA -0.095 4.224 4.320 -0.001 0.000 0.220 112 A C 2.299 179.942 177.584 0.099 0.000 1.160 112 A CA 1.681 53.747 52.037 0.048 0.000 0.653 112 A CB -0.979 18.036 19.000 0.024 0.000 0.801 112 A HN 0.558 nan 8.150 nan 0.000 0.455 113 G N -1.625 107.270 108.800 0.158 0.000 2.509 113 G HA2 -0.023 3.936 3.960 -0.001 0.000 0.218 113 G HA3 -0.023 3.936 3.960 -0.001 0.000 0.218 113 G C 0.671 175.677 174.900 0.177 0.000 1.124 113 G CA 0.119 45.310 45.100 0.152 0.000 0.776 113 G HN 0.506 nan 8.290 nan 0.000 0.547 114 F N 2.145 122.076 119.950 -0.032 0.000 2.783 114 F HA 0.144 4.670 4.527 -0.003 0.000 0.338 114 F C 2.054 177.833 175.800 -0.035 0.000 1.178 114 F CA -0.599 57.381 58.000 -0.033 0.000 1.343 114 F CB -0.186 38.779 39.000 -0.058 0.000 1.496 114 F HN -0.042 nan 8.300 nan 0.000 0.583 115 T N -0.237 114.371 114.554 0.090 0.000 2.592 115 T HA -0.306 4.044 4.350 -0.001 0.000 0.267 115 T C 1.958 176.672 174.700 0.025 0.000 1.060 115 T CA 1.948 64.073 62.100 0.042 0.000 1.167 115 T CB -0.160 68.716 68.868 0.013 0.000 0.863 115 T HN 0.414 nan 8.240 nan 0.000 0.431 116 N N 0.932 119.636 118.700 0.008 0.000 2.120 116 N HA -0.036 4.703 4.740 -0.001 0.000 0.188 116 N C 2.211 177.721 175.510 0.000 0.000 1.024 116 N CA 1.182 54.228 53.050 -0.005 0.000 0.852 116 N CB -0.565 37.909 38.487 -0.020 0.000 1.003 116 N HN 0.310 nan 8.380 nan 0.000 0.424 117 S N 1.374 117.094 115.700 0.033 0.000 2.383 117 S HA 0.055 4.524 4.470 -0.001 0.000 0.227 117 S C 2.179 176.762 174.600 -0.027 0.000 1.026 117 S CA 0.511 58.726 58.200 0.025 0.000 0.981 117 S CB -0.199 63.067 63.200 0.110 0.000 0.818 117 S HN 0.238 nan 8.310 nan 0.000 0.472 118 L N 0.930 122.153 121.223 0.001 0.000 2.046 118 L HA -0.089 4.250 4.340 -0.001 0.000 0.208 118 L C 2.781 179.632 176.870 -0.031 0.000 1.077 118 L CA 1.268 56.095 54.840 -0.022 0.000 0.747 118 L CB -0.462 41.604 42.059 0.011 0.000 0.896 118 L HN 0.240 nan 8.230 nan 0.000 0.432 119 R N 0.182 120.667 120.500 -0.026 0.000 2.081 119 R HA -0.153 4.186 4.340 -0.001 0.000 0.235 119 R C 2.352 178.611 176.300 -0.068 0.000 1.131 119 R CA 1.523 57.600 56.100 -0.038 0.000 0.960 119 R CB -0.120 30.162 30.300 -0.030 0.000 0.856 119 R HN 0.303 nan 8.270 nan 0.000 0.436 120 M N 0.235 119.790 119.600 -0.074 0.000 2.132 120 M HA -0.162 4.317 4.480 -0.001 0.000 0.263 120 M C 2.220 178.423 176.300 -0.161 0.000 1.065 120 M CA 1.485 56.718 55.300 -0.111 0.000 1.122 120 M CB -0.176 32.376 32.600 -0.081 0.000 1.365 120 M HN 0.164 nan 8.290 nan 0.000 0.411 121 L N -0.354 120.802 121.223 -0.111 0.000 2.046 121 L HA -0.234 4.105 4.340 -0.001 0.000 0.208 121 L C 2.668 179.484 176.870 -0.090 0.000 1.077 121 L CA 1.391 56.198 54.840 -0.055 0.000 0.747 121 L CB -0.673 41.353 42.059 -0.054 0.000 0.896 121 L HN 0.403 nan 8.230 nan 0.000 0.432 122 Q N -0.170 119.589 119.800 -0.069 0.000 2.170 122 Q HA -0.245 4.094 4.340 -0.001 0.000 0.203 122 Q C 1.961 177.887 176.000 -0.124 0.000 0.976 122 Q CA 1.434 57.204 55.803 -0.055 0.000 0.858 122 Q CB 0.085 28.804 28.738 -0.031 0.000 0.907 122 Q HN 0.581 nan 8.270 nan 0.000 0.433 123 Q N -0.234 119.457 119.800 -0.183 0.000 2.444 123 Q HA 0.004 4.343 4.340 -0.001 0.000 0.206 123 Q C -0.386 175.385 176.000 -0.382 0.000 0.948 123 Q CA 0.172 55.844 55.803 -0.217 0.000 0.946 123 Q CB 0.405 29.038 28.738 -0.176 0.000 1.027 123 Q HN 0.175 nan 8.270 nan 0.000 0.513 124 K N 0.218 120.228 120.400 -0.650 0.000 3.129 124 K HA -0.198 4.121 4.320 -0.001 0.000 0.273 124 K C -0.738 175.052 176.600 -1.351 0.000 1.123 124 K CA 0.563 56.019 56.287 -1.385 0.000 0.800 124 K CB -1.430 30.537 32.500 -0.890 0.000 1.238 124 K HN 0.250 nan 8.250 nan 0.000 0.492 125 R N 0.396 120.421 120.500 -0.792 0.000 2.755 125 R HA 0.121 4.460 4.340 -0.001 0.000 0.268 125 R C 0.700 176.846 176.300 -0.256 0.000 1.295 125 R CA -0.418 55.410 56.100 -0.454 0.000 1.379 125 R CB -0.152 30.001 30.300 -0.244 0.000 1.170 125 R HN 0.268 nan 8.270 nan 0.000 0.584 126 W N 1.004 122.301 121.300 -0.005 0.000 2.333 126 W HA -0.195 4.465 4.660 -0.000 0.000 0.316 126 W C 1.112 177.640 176.519 0.015 0.000 1.215 126 W CA 0.698 58.049 57.345 0.010 0.000 1.278 126 W CB -0.133 29.343 29.460 0.028 0.000 1.154 126 W HN 0.403 nan 8.180 nan 0.000 0.486 127 D N 0.186 120.714 120.400 0.213 0.000 2.117 127 D HA -0.158 4.481 4.640 -0.001 0.000 0.197 127 D C 1.775 178.119 176.300 0.074 0.000 0.987 127 D CA 1.676 55.751 54.000 0.125 0.000 0.829 127 D CB -0.330 40.522 40.800 0.087 0.000 0.961 127 D HN 0.184 nan 8.370 nan 0.000 0.460 128 E N 0.414 120.636 120.200 0.036 0.000 2.072 128 E HA -0.035 4.314 4.350 -0.001 0.000 0.191 128 E C 2.021 178.633 176.600 0.020 0.000 0.985 128 E CA 1.090 57.495 56.400 0.009 0.000 0.801 128 E CB -0.223 29.462 29.700 -0.025 0.000 0.750 128 E HN 0.246 nan 8.360 nan 0.000 0.452 129 A N 1.128 123.968 122.820 0.033 0.000 1.933 129 A HA -0.066 4.253 4.320 -0.001 0.000 0.218 129 A C 2.362 179.989 177.584 0.072 0.000 1.175 129 A CA 1.665 53.721 52.037 0.032 0.000 0.628 129 A CB -0.774 18.237 19.000 0.019 0.000 0.814 129 A HN 0.285 nan 8.150 nan 0.000 0.444 130 A N -0.639 122.248 122.820 0.112 0.000 1.933 130 A HA 0.011 4.331 4.320 -0.001 0.000 0.218 130 A C 2.218 179.842 177.584 0.067 0.000 1.175 130 A CA 1.734 53.850 52.037 0.131 0.000 0.628 130 A CB -0.820 18.265 19.000 0.142 0.000 0.814 130 A HN 0.359 nan 8.150 nan 0.000 0.444 131 V N 1.004 120.938 119.914 0.034 0.000 2.358 131 V HA -0.234 3.885 4.120 -0.001 0.000 0.246 131 V C 2.489 178.573 176.094 -0.017 0.000 1.047 131 V CA 2.075 64.368 62.300 -0.012 0.000 1.035 131 V CB -0.834 30.983 31.823 -0.009 0.000 0.658 131 V HN 0.749 nan 8.190 nan 0.000 0.452 132 N N 0.150 118.859 118.700 0.015 0.000 2.188 132 N HA -0.111 4.628 4.740 -0.001 0.000 0.184 132 N C 1.902 177.457 175.510 0.074 0.000 1.018 132 N CA 1.252 54.314 53.050 0.020 0.000 0.858 132 N CB -0.035 38.463 38.487 0.018 0.000 0.989 132 N HN 0.418 nan 8.380 nan 0.000 0.426 133 L N 0.866 122.179 121.223 0.149 0.000 2.131 133 L HA -0.107 4.232 4.340 -0.001 0.000 0.210 133 L C 2.464 179.528 176.870 0.323 0.000 1.092 133 L CA 1.120 56.167 54.840 0.345 0.000 0.759 133 L CB -0.343 41.976 42.059 0.435 0.000 0.903 133 L HN 0.174 nan 8.230 nan 0.000 0.435 134 A N -0.487 122.341 122.820 0.012 0.000 2.119 134 A HA -0.103 4.216 4.320 -0.001 0.000 0.217 134 A C 1.271 178.699 177.584 -0.259 0.000 1.153 134 A CA 0.760 52.546 52.037 -0.419 0.000 0.692 134 A CB -0.255 18.231 19.000 -0.856 0.000 0.799 134 A HN 0.277 nan 8.150 nan 0.000 0.458 135 K N 1.733 122.094 120.400 -0.063 0.000 2.518 135 K HA 0.262 4.581 4.320 -0.001 0.000 0.244 135 K C -0.641 175.978 176.600 0.032 0.000 1.232 135 K CA 0.170 56.444 56.287 -0.021 0.000 1.189 135 K CB -0.044 32.434 32.500 -0.036 0.000 1.737 135 K HN 0.488 nan 8.250 nan 0.000 0.333 136 S N -1.111 114.671 115.700 0.137 0.000 2.570 136 S HA 0.295 4.764 4.470 -0.001 0.000 0.270 136 S C 0.572 175.320 174.600 0.246 0.000 1.149 136 S CA -1.171 57.130 58.200 0.170 0.000 0.837 136 S CB 2.054 65.469 63.200 0.359 0.000 1.124 136 S HN 0.470 nan 8.310 nan 0.000 0.465 137 R N -0.207 120.419 120.500 0.211 0.000 2.091 137 R HA -0.133 4.207 4.340 -0.001 0.000 0.238 137 R C 1.886 178.362 176.300 0.292 0.000 1.136 137 R CA 2.053 58.276 56.100 0.205 0.000 0.959 137 R CB -0.519 29.881 30.300 0.167 0.000 0.856 137 R HN 0.794 nan 8.270 nan 0.000 0.437 138 W N 0.788 122.217 121.300 0.214 0.000 2.302 138 W HA -0.336 4.324 4.660 0.000 0.000 0.320 138 W C 1.889 178.531 176.519 0.205 0.000 1.241 138 W CA 2.106 59.591 57.345 0.233 0.000 1.264 138 W CB -1.041 28.633 29.460 0.357 0.000 1.154 138 W HN 0.228 nan 8.180 nan 0.000 0.483 139 Y N 1.407 121.694 120.300 -0.021 0.000 2.163 139 Y HA -0.205 4.344 4.550 -0.001 0.000 0.288 139 Y C 2.250 178.057 175.900 -0.155 0.000 1.136 139 Y CA 2.729 60.653 58.100 -0.293 0.000 1.147 139 Y CB -1.014 37.392 38.460 -0.091 0.000 0.987 139 Y HN 0.028 nan 8.280 nan 0.000 0.509 140 N N -0.633 118.124 118.700 0.095 0.000 2.188 140 N HA -0.175 4.564 4.740 -0.001 0.000 0.184 140 N C 1.659 177.123 175.510 -0.076 0.000 1.018 140 N CA 1.308 54.363 53.050 0.008 0.000 0.858 140 N CB -0.071 38.474 38.487 0.097 0.000 0.989 140 N HN 0.318 nan 8.380 nan 0.000 0.426 141 Q N -0.503 119.273 119.800 -0.040 0.000 2.137 141 Q HA 0.052 4.391 4.340 -0.001 0.000 0.198 141 Q C 0.516 176.457 176.000 -0.099 0.000 0.960 141 Q CA 1.104 56.885 55.803 -0.038 0.000 0.847 141 Q CB -0.091 28.669 28.738 0.037 0.000 0.915 141 Q HN 0.443 nan 8.270 nan 0.000 0.448 142 T N -2.112 112.333 114.554 -0.183 0.000 3.504 142 T HA 0.295 4.644 4.350 -0.001 0.000 0.286 142 T C -2.295 172.169 174.700 -0.393 0.000 1.530 142 T CA -1.540 60.435 62.100 -0.209 0.000 1.652 142 T CB 1.275 70.082 68.868 -0.102 0.000 0.895 142 T HN -0.088 nan 8.240 nan 0.000 0.674 143 P HA -0.127 nan 4.420 nan 0.000 0.215 143 P C 1.129 178.142 177.300 -0.478 0.000 1.153 143 P CA 1.210 63.889 63.100 -0.701 0.000 0.853 143 P CB 0.079 31.382 31.700 -0.661 0.000 0.788 144 N N -0.535 117.993 118.700 -0.287 0.000 2.142 144 N HA -0.122 4.617 4.740 -0.001 0.000 0.186 144 N C 2.141 177.546 175.510 -0.174 0.000 1.023 144 N CA 0.538 53.470 53.050 -0.197 0.000 0.852 144 N CB -0.319 38.086 38.487 -0.138 0.000 0.998 144 N HN 0.093 nan 8.380 nan 0.000 0.424 145 R N 1.213 121.619 120.500 -0.157 0.000 2.066 145 R HA -0.017 4.322 4.340 -0.001 0.000 0.232 145 R C 2.171 178.410 176.300 -0.103 0.000 1.131 145 R CA 1.268 57.325 56.100 -0.072 0.000 0.955 145 R CB -0.213 30.098 30.300 0.019 0.000 0.851 145 R HN 0.148 nan 8.270 nan 0.000 0.432 146 A N 1.483 124.076 122.820 -0.379 0.000 1.883 146 A HA -0.196 4.123 4.320 -0.001 0.000 0.217 146 A C 2.050 179.516 177.584 -0.197 0.000 1.186 146 A CA 1.758 53.379 52.037 -0.694 0.000 0.624 146 A CB -0.419 17.747 19.000 -1.391 0.000 0.822 146 A HN 0.375 nan 8.150 nan 0.000 0.444 147 K N -0.753 119.571 120.400 -0.127 0.000 2.063 147 K HA -0.141 4.178 4.320 -0.001 0.000 0.208 147 K C 2.362 178.967 176.600 0.008 0.000 1.048 147 K CA 1.489 57.788 56.287 0.021 0.000 0.928 147 K CB -0.195 32.292 32.500 -0.023 0.000 0.713 147 K HN 0.406 nan 8.250 nan 0.000 0.442 148 R N 0.343 120.806 120.500 -0.062 0.000 2.083 148 R HA -0.124 4.215 4.340 -0.001 0.000 0.237 148 R C 2.314 178.656 176.300 0.070 0.000 1.137 148 R CA 1.494 57.520 56.100 -0.123 0.000 0.951 148 R CB -0.509 29.566 30.300 -0.375 0.000 0.851 148 R HN 0.033 nan 8.270 nan 0.000 0.434 149 V N 1.376 121.401 119.914 0.185 0.000 2.295 149 V HA -0.233 3.886 4.120 -0.001 0.000 0.246 149 V C 2.300 178.524 176.094 0.218 0.000 1.049 149 V CA 1.686 64.127 62.300 0.234 0.000 1.024 149 V CB -0.403 31.681 31.823 0.436 0.000 0.648 149 V HN 0.276 nan 8.190 nan 0.000 0.447 150 I N 0.040 120.816 120.570 0.343 0.000 2.208 150 I HA -0.259 3.911 4.170 -0.001 0.000 0.245 150 I C 2.547 178.809 176.117 0.241 0.000 1.097 150 I CA 1.913 63.447 61.300 0.390 0.000 1.363 150 I CB -0.570 37.623 38.000 0.321 0.000 1.051 150 I HN 0.307 nan 8.210 nan 0.000 0.413 151 T N -0.088 114.545 114.554 0.132 0.000 2.833 151 T HA -0.153 4.196 4.350 -0.001 0.000 0.269 151 T C 1.851 176.559 174.700 0.013 0.000 1.054 151 T CA 1.885 64.025 62.100 0.066 0.000 1.135 151 T CB -0.276 68.609 68.868 0.028 0.000 0.869 151 T HN 0.398 nan 8.240 nan 0.000 0.466 152 T N 1.314 115.860 114.554 -0.014 0.000 2.746 152 T HA 0.015 4.364 4.350 -0.001 0.000 0.267 152 T C 1.572 176.137 174.700 -0.224 0.000 1.039 152 T CA 1.002 63.000 62.100 -0.171 0.000 1.142 152 T CB -0.468 68.270 68.868 -0.217 0.000 0.866 152 T HN 0.407 nan 8.240 nan 0.000 0.444 153 F N 0.838 120.731 119.950 -0.094 0.000 2.206 153 F HA 0.074 4.601 4.527 -0.001 0.000 0.298 153 F C 2.799 178.478 175.800 -0.202 0.000 1.090 153 F CA 0.554 58.471 58.000 -0.138 0.000 1.323 153 F CB -0.058 38.968 39.000 0.043 0.000 1.028 153 F HN -0.059 nan 8.300 nan 0.000 0.492 154 R N 0.178 120.759 120.500 0.135 0.000 2.073 154 R HA -0.168 4.171 4.340 -0.001 0.000 0.234 154 R C 2.225 178.464 176.300 -0.101 0.000 1.134 154 R CA 2.153 58.303 56.100 0.083 0.000 0.952 154 R CB -0.463 29.904 30.300 0.112 0.000 0.850 154 R HN 0.346 nan 8.270 nan 0.000 0.433 155 T N -4.524 109.941 114.554 -0.148 0.000 3.037 155 T HA 0.181 4.530 4.350 -0.001 0.000 0.252 155 T C 1.278 175.801 174.700 -0.296 0.000 1.073 155 T CA 0.603 62.594 62.100 -0.181 0.000 1.091 155 T CB 0.685 69.493 68.868 -0.101 0.000 0.935 155 T HN 0.415 nan 8.240 nan 0.000 0.488 156 G N 1.708 110.276 108.800 -0.387 0.000 2.153 156 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.252 156 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.252 156 G C 0.254 174.920 174.900 -0.390 0.000 0.994 156 G CA 0.885 45.719 45.100 -0.443 0.000 0.698 156 G HN 1.267 nan 8.290 nan 0.000 0.521 157 T N -4.570 109.782 114.554 -0.337 0.000 2.888 157 T HA 0.595 4.944 4.350 -0.001 0.000 0.288 157 T C 0.329 174.843 174.700 -0.310 0.000 1.063 157 T CA -0.489 61.439 62.100 -0.287 0.000 1.010 157 T CB 1.351 70.160 68.868 -0.098 0.000 1.214 157 T HN 0.315 nan 8.240 nan 0.000 0.533 158 W N 0.350 121.653 121.300 0.006 0.000 3.305 158 W HA 0.270 4.930 4.660 -0.001 0.000 0.392 158 W C 0.852 177.430 176.519 0.098 0.000 1.121 158 W CA -0.585 56.800 57.345 0.066 0.000 1.909 158 W CB 0.073 29.554 29.460 0.035 0.000 1.065 158 W HN 0.728 nan 8.180 nan 0.000 0.714 159 D N 0.910 121.436 120.400 0.209 0.000 2.158 159 D HA -0.226 4.414 4.640 -0.001 0.000 0.197 159 D C 2.236 178.605 176.300 0.114 0.000 0.995 159 D CA 1.789 55.872 54.000 0.139 0.000 0.846 159 D CB -0.557 40.280 40.800 0.062 0.000 0.941 159 D HN 0.196 nan 8.370 nan 0.000 0.456 160 A N -0.607 122.268 122.820 0.092 0.000 2.125 160 A HA -0.153 4.167 4.320 -0.001 0.000 0.219 160 A C 1.339 178.779 177.584 -0.240 0.000 1.156 160 A CA 0.932 52.917 52.037 -0.088 0.000 0.671 160 A CB -0.557 18.355 19.000 -0.147 0.000 0.794 160 A HN 0.310 nan 8.150 nan 0.000 0.459 161 Y N -1.275 119.096 120.300 0.118 0.000 2.467 161 Y HA 0.212 4.761 4.550 -0.002 0.000 0.250 161 Y C 1.776 177.707 175.900 0.053 0.000 1.155 161 Y CA 0.202 58.358 58.100 0.093 0.000 1.249 161 Y CB 0.422 38.962 38.460 0.134 0.000 1.146 161 Y HN 0.150 nan 8.280 nan 0.000 0.524 162 K N -0.017 120.486 120.400 0.170 0.000 2.487 162 K HA -0.008 4.311 4.320 -0.001 0.000 0.192 162 K C 0.972 177.604 176.600 0.053 0.000 1.027 162 K CA 0.266 56.615 56.287 0.104 0.000 1.054 162 K CB 0.120 32.684 32.500 0.106 0.000 0.824 162 K HN 0.215 nan 8.250 nan 0.000 0.510 163 N N 0.346 119.069 118.700 0.038 0.000 2.132 163 N HA -0.038 4.701 4.740 -0.001 0.000 0.187 163 N C 0.367 175.882 175.510 0.008 0.000 1.038 163 N CA 0.722 53.778 53.050 0.010 0.000 0.846 163 N CB -0.039 38.437 38.487 -0.019 0.000 1.012 163 N HN -0.068 nan 8.380 nan 0.000 0.429 164 L N 0.000 121.231 121.223 0.013 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.850 54.840 0.017 0.000 0.813 164 L CB 0.000 42.075 42.059 0.026 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502