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 1gqo_1_M DATA FIRST_RESID 1 DATA SEQUENCE PHFLILNGPN VNRLGSREPE VFGRQTLTDI ETDLFQFAEA LHIQLTFFQS DATA SEQUENCE NHEGDLIDAI HEAEEQYSGI VLNPGALSHY SYAIRDAVSS ISLPVVEVHL DATA SEQUENCE SNLYAREEFR HQSVIAPVAK GQIVGLGAEG YKLAVRYLLS Q 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.011 177.300 -0.482 0.000 1.155 1 P CA 0.000 62.890 63.100 -0.351 0.000 0.800 1 P CB 0.000 31.398 31.700 -0.503 0.000 0.726 2 H N 1.221 119.999 119.070 -0.487 0.000 2.481 2 H HA 0.667 5.223 4.556 0.000 0.000 0.333 2 H C -0.904 174.252 175.328 -0.287 0.000 1.066 2 H CA -0.538 55.324 56.048 -0.310 0.000 1.209 2 H CB 0.920 30.656 29.762 -0.043 0.000 1.445 2 H HN 0.195 nan 8.280 nan 0.000 0.488 3 F N 3.773 123.913 119.950 0.317 0.000 2.579 3 F HA 0.299 4.826 4.527 0.000 0.000 0.324 3 F C -0.599 175.051 175.800 -0.250 0.000 1.058 3 F CA -1.170 56.854 58.000 0.040 0.000 0.944 3 F CB 1.808 40.815 39.000 0.013 0.000 1.245 3 F HN 0.250 nan 8.300 nan 0.000 0.477 4 L N 3.975 124.994 121.223 -0.340 0.000 2.282 4 L HA 0.468 4.808 4.340 0.000 0.000 0.288 4 L C -1.026 175.691 176.870 -0.255 0.000 1.033 4 L CA -0.754 53.710 54.840 -0.626 0.000 0.807 4 L CB 0.968 42.488 42.059 -0.897 0.000 1.209 4 L HN 0.469 nan 8.230 nan 0.000 0.423 5 I N 6.886 127.303 120.570 -0.255 0.000 2.307 5 I HA 0.240 4.410 4.170 0.000 0.000 0.287 5 I C -0.013 176.121 176.117 0.028 0.000 1.054 5 I CA -0.224 61.015 61.300 -0.101 0.000 1.218 5 I CB 1.117 38.991 38.000 -0.210 0.000 1.398 5 I HN 0.487 nan 8.210 nan 0.000 0.475 6 L N 7.512 128.770 121.223 0.057 0.000 2.265 6 L HA 0.441 4.781 4.340 0.000 0.000 0.289 6 L C -0.492 176.433 176.870 0.092 0.000 1.033 6 L CA -0.237 54.664 54.840 0.100 0.000 0.814 6 L CB 0.646 42.749 42.059 0.074 0.000 1.203 6 L HN 0.530 nan 8.230 nan 0.000 0.423 7 N N 3.421 122.162 118.700 0.068 0.000 2.342 7 N HA 0.432 5.172 4.740 0.000 0.000 0.293 7 N C -0.051 175.440 175.510 -0.033 0.000 1.026 7 N CA -0.320 52.751 53.050 0.034 0.000 0.857 7 N CB 2.392 40.907 38.487 0.045 0.000 1.256 7 N HN 0.706 nan 8.380 nan 0.000 0.484 8 G N 1.123 109.910 108.800 -0.022 0.000 2.531 8 G HA2 0.434 4.394 3.960 0.000 0.000 0.281 8 G HA3 0.434 4.394 3.960 0.000 0.000 0.281 8 G C -2.612 172.271 174.900 -0.029 0.000 1.382 8 G CA -1.075 44.006 45.100 -0.032 0.000 1.045 8 G HN 0.269 nan 8.290 nan 0.000 0.533 9 P HA 0.085 nan 4.420 nan 0.000 0.268 9 P C -0.138 177.166 177.300 0.005 0.000 1.205 9 P CA 0.116 63.206 63.100 -0.017 0.000 0.771 9 P CB 0.694 32.385 31.700 -0.015 0.000 0.858 10 N N -0.210 118.490 118.700 0.001 0.000 2.972 10 N HA -0.147 4.593 4.740 0.000 0.000 0.225 10 N C 0.974 176.493 175.510 0.015 0.000 0.883 10 N CA 1.030 54.087 53.050 0.012 0.000 1.010 10 N CB -1.916 36.591 38.487 0.033 0.000 1.052 10 N HN 0.187 nan 8.380 nan 0.000 0.598 11 V N 2.554 122.475 119.914 0.012 0.000 2.515 11 V HA -0.203 3.917 4.120 0.000 0.000 0.250 11 V C 2.292 178.390 176.094 0.006 0.000 1.058 11 V CA 2.084 64.398 62.300 0.024 0.000 1.064 11 V CB -0.453 31.392 31.823 0.037 0.000 0.675 11 V HN 0.536 nan 8.190 nan 0.000 0.461 12 N N 1.189 119.879 118.700 -0.016 0.000 2.348 12 N HA -0.233 4.507 4.740 0.000 0.000 0.185 12 N C 1.501 177.000 175.510 -0.018 0.000 1.019 12 N CA 1.167 54.200 53.050 -0.028 0.000 0.880 12 N CB -0.379 38.085 38.487 -0.039 0.000 0.965 12 N HN 0.382 nan 8.380 nan 0.000 0.437 13 R N -0.051 120.445 120.500 -0.006 0.000 2.334 13 R HA 0.202 4.542 4.340 0.000 0.000 0.220 13 R C 0.024 176.327 176.300 0.004 0.000 0.917 13 R CA -0.673 55.426 56.100 -0.002 0.000 1.073 13 R CB -0.304 29.998 30.300 0.003 0.000 1.056 13 R HN 0.149 nan 8.270 nan 0.000 0.506 14 L N 1.417 122.645 121.223 0.007 0.000 2.667 14 L HA -0.045 4.295 4.340 0.000 0.000 0.278 14 L C 1.478 178.350 176.870 0.003 0.000 1.217 14 L CA 1.609 56.456 54.840 0.012 0.000 0.935 14 L CB -0.679 41.391 42.059 0.018 0.000 1.193 14 L HN 0.681 nan 8.230 nan 0.000 0.493 15 G N 2.261 111.064 108.800 0.005 0.000 2.176 15 G HA2 -0.365 3.595 3.960 0.000 0.000 0.253 15 G HA3 -0.365 3.595 3.960 0.000 0.000 0.253 15 G C 1.223 176.123 174.900 0.000 0.000 0.979 15 G CA 1.202 46.303 45.100 0.002 0.000 0.641 15 G HN 0.821 nan 8.290 nan 0.000 0.530 16 S N 0.081 115.781 115.700 0.000 0.000 2.407 16 S HA -0.172 4.298 4.470 0.000 0.000 0.235 16 S C 1.897 176.497 174.600 0.001 0.000 1.036 16 S CA 1.668 59.867 58.200 -0.001 0.000 1.013 16 S CB -0.268 62.932 63.200 0.000 0.000 0.820 16 S HN 0.587 nan 8.310 nan 0.000 0.476 17 R N 1.025 121.527 120.500 0.003 0.000 2.359 17 R HA 0.325 4.665 4.340 0.000 0.000 0.231 17 R C -0.342 175.959 176.300 0.002 0.000 0.913 17 R CA 0.109 56.211 56.100 0.003 0.000 1.075 17 R CB 0.106 30.409 30.300 0.005 0.000 1.087 17 R HN 0.496 nan 8.270 nan 0.000 0.515 18 E N 1.499 121.700 120.200 0.001 0.000 2.214 18 E HA 0.319 4.669 4.350 0.000 0.000 0.274 18 E C -2.408 174.192 176.600 -0.001 0.000 0.977 18 E CA -2.675 53.725 56.400 0.000 0.000 0.827 18 E CB 1.289 30.989 29.700 0.001 0.000 1.130 18 E HN -0.111 nan 8.360 nan 0.000 0.394 19 P HA 0.140 nan 4.420 nan 0.000 0.276 19 P C 0.601 177.899 177.300 -0.003 0.000 1.253 19 P CA 0.205 63.304 63.100 -0.002 0.000 0.766 19 P CB 0.387 32.086 31.700 -0.002 0.000 0.845 20 E N 3.646 123.844 120.200 -0.004 0.000 2.114 20 E HA -0.197 4.153 4.350 0.000 0.000 0.199 20 E C 1.598 178.195 176.600 -0.004 0.000 1.008 20 E CA 2.019 58.416 56.400 -0.005 0.000 0.810 20 E CB -1.625 28.071 29.700 -0.007 0.000 0.739 20 E HN 0.521 nan 8.360 nan 0.000 0.456 21 V N -1.869 118.043 119.914 -0.003 0.000 2.159 21 V HA 0.534 4.654 4.120 0.000 0.000 0.296 21 V C 1.056 177.149 176.094 -0.002 0.000 1.762 21 V CA 1.693 63.991 62.300 -0.003 0.000 1.708 21 V CB -1.531 30.291 31.823 -0.003 0.000 1.484 21 V HN 1.158 nan 8.190 nan 0.000 0.512 22 F N -0.565 119.384 119.950 -0.002 0.000 2.961 22 F HA 0.551 5.078 4.527 0.000 0.000 0.424 22 F C 0.980 176.780 175.800 -0.001 0.000 0.965 22 F CA 0.198 58.198 58.000 -0.001 0.000 0.868 22 F CB -0.348 38.651 39.000 -0.001 0.000 1.461 22 F HN 1.859 nan 8.300 nan 0.000 0.535 23 G N 0.870 109.669 108.800 -0.002 0.000 3.069 23 G HA2 0.527 4.487 3.960 0.000 0.000 0.686 23 G HA3 0.527 4.487 3.960 0.000 0.000 0.686 23 G C -0.907 173.992 174.900 -0.002 0.000 1.161 23 G CA 0.068 45.167 45.100 -0.002 0.000 0.804 23 G HN 2.371 nan 8.290 nan 0.000 0.608 24 R N 0.295 120.793 120.500 -0.002 0.000 2.664 24 R HA 0.699 5.039 4.340 0.000 0.000 0.260 24 R C -1.046 175.252 176.300 -0.004 0.000 1.062 24 R CA -1.071 55.027 56.100 -0.002 0.000 0.902 24 R CB 1.217 31.515 30.300 -0.003 0.000 1.258 24 R HN 0.800 nan 8.270 nan 0.000 0.465 25 Q N 2.506 122.305 119.800 -0.002 0.000 2.368 25 Q HA 0.326 4.666 4.340 0.000 0.000 0.263 25 Q C -0.829 175.166 176.000 -0.007 0.000 1.009 25 Q CA -0.517 55.284 55.803 -0.003 0.000 0.818 25 Q CB 1.723 30.464 28.738 0.006 0.000 1.239 25 Q HN 0.785 nan 8.270 nan 0.000 0.464 26 T N 0.279 114.821 114.554 -0.020 0.000 2.897 26 T HA 0.207 4.557 4.350 0.000 0.000 0.278 26 T C 0.909 175.583 174.700 -0.044 0.000 0.981 26 T CA -0.841 61.243 62.100 -0.027 0.000 0.973 26 T CB 0.772 69.620 68.868 -0.034 0.000 1.092 26 T HN 0.588 nan 8.240 nan 0.000 0.543 27 L N 0.902 122.093 121.223 -0.053 0.000 2.083 27 L HA 0.034 4.374 4.340 0.000 0.000 0.209 27 L C 2.541 179.324 176.870 -0.146 0.000 1.083 27 L CA 2.134 56.921 54.840 -0.088 0.000 0.752 27 L CB -1.621 40.391 42.059 -0.077 0.000 0.899 27 L HN 0.962 nan 8.230 nan 0.000 0.433 28 T N -0.414 114.063 114.554 -0.128 0.000 2.746 28 T HA -0.153 4.197 4.350 0.000 0.000 0.267 28 T C 1.468 176.080 174.700 -0.148 0.000 1.039 28 T CA 1.457 63.464 62.100 -0.154 0.000 1.142 28 T CB -0.369 68.431 68.868 -0.113 0.000 0.866 28 T HN 0.405 nan 8.240 nan 0.000 0.444 29 D N 1.157 121.497 120.400 -0.099 0.000 2.104 29 D HA -0.063 4.577 4.640 0.000 0.000 0.194 29 D C 2.088 178.337 176.300 -0.086 0.000 0.994 29 D CA 0.938 54.894 54.000 -0.074 0.000 0.830 29 D CB -0.464 40.310 40.800 -0.044 0.000 0.959 29 D HN 0.349 nan 8.370 nan 0.000 0.452 30 I N 0.779 121.287 120.570 -0.103 0.000 2.208 30 I HA -0.260 3.910 4.170 0.000 0.000 0.245 30 I C 2.381 178.390 176.117 -0.180 0.000 1.097 30 I CA 1.153 62.383 61.300 -0.116 0.000 1.363 30 I CB -0.094 37.829 38.000 -0.127 0.000 1.051 30 I HN -0.088 nan 8.210 nan 0.000 0.413 31 E N 0.201 120.208 120.200 -0.322 0.000 2.051 31 E HA -0.186 4.164 4.350 0.000 0.000 0.192 31 E C 2.150 178.589 176.600 -0.269 0.000 0.991 31 E CA 1.896 57.939 56.400 -0.596 0.000 0.799 31 E CB -0.077 29.142 29.700 -0.802 0.000 0.748 31 E HN 0.375 nan 8.360 nan 0.000 0.449 32 T N 1.072 115.522 114.554 -0.173 0.000 2.684 32 T HA -0.160 4.190 4.350 0.000 0.000 0.267 32 T C 1.167 175.916 174.700 0.082 0.000 1.036 32 T CA 1.501 63.573 62.100 -0.046 0.000 1.148 32 T CB -0.393 68.439 68.868 -0.060 0.000 0.863 32 T HN 0.188 nan 8.240 nan 0.000 0.436 33 D N 1.167 121.603 120.400 0.059 0.000 2.149 33 D HA -0.031 4.609 4.640 0.000 0.000 0.198 33 D C 2.139 178.567 176.300 0.214 0.000 0.990 33 D CA 0.775 54.844 54.000 0.115 0.000 0.839 33 D CB -0.335 40.506 40.800 0.069 0.000 0.948 33 D HN 0.326 nan 8.370 nan 0.000 0.460 34 L N -0.430 120.932 121.223 0.231 0.000 2.141 34 L HA -0.126 4.214 4.340 0.000 0.000 0.209 34 L C 2.333 179.491 176.870 0.480 0.000 1.094 34 L CA 0.545 55.619 54.840 0.390 0.000 0.763 34 L CB -0.264 42.070 42.059 0.459 0.000 0.908 34 L HN -0.057 nan 8.230 nan 0.000 0.437 35 F N 0.565 120.666 119.950 0.252 0.000 2.098 35 F HA -0.207 4.320 4.527 0.000 0.000 0.294 35 F C 2.663 178.551 175.800 0.146 0.000 1.107 35 F CA 1.445 59.573 58.000 0.213 0.000 1.234 35 F CB -0.107 38.993 39.000 0.167 0.000 1.002 35 F HN -0.012 nan 8.300 nan 0.000 0.472 36 Q N -0.631 119.369 119.800 0.334 0.000 2.062 36 Q HA -0.290 4.050 4.340 0.000 0.000 0.209 36 Q C 2.154 178.246 176.000 0.153 0.000 0.996 36 Q CA 2.448 58.372 55.803 0.201 0.000 0.859 36 Q CB -0.694 28.151 28.738 0.178 0.000 0.920 36 Q HN 0.524 nan 8.270 nan 0.000 0.415 37 F N 0.834 120.836 119.950 0.086 0.000 2.069 37 F HA -0.252 4.275 4.527 0.000 0.000 0.298 37 F C 2.137 177.955 175.800 0.030 0.000 1.113 37 F CA 1.661 59.697 58.000 0.061 0.000 1.214 37 F CB -0.545 38.505 39.000 0.083 0.000 0.978 37 F HN 0.027 nan 8.300 nan 0.000 0.474 38 A N 0.048 122.838 122.820 -0.049 0.000 1.898 38 A HA -0.129 4.191 4.320 0.000 0.000 0.216 38 A C 2.021 179.438 177.584 -0.280 0.000 1.181 38 A CA 1.805 53.709 52.037 -0.222 0.000 0.620 38 A CB -1.187 17.758 19.000 -0.092 0.000 0.819 38 A HN 0.437 nan 8.150 nan 0.000 0.442 39 E N -0.451 119.595 120.200 -0.257 0.000 2.058 39 E HA -0.165 4.185 4.350 0.000 0.000 0.194 39 E C 2.473 178.985 176.600 -0.146 0.000 0.997 39 E CA 1.239 57.517 56.400 -0.203 0.000 0.801 39 E CB -1.104 28.507 29.700 -0.150 0.000 0.746 39 E HN 0.859 nan 8.360 nan 0.000 0.450 40 A N 0.458 123.174 122.820 -0.174 0.000 1.978 40 A HA -0.078 4.242 4.320 0.000 0.000 0.220 40 A C 2.088 179.479 177.584 -0.322 0.000 1.170 40 A CA 1.259 53.177 52.037 -0.198 0.000 0.636 40 A CB -0.373 18.533 19.000 -0.157 0.000 0.810 40 A HN 0.342 nan 8.150 nan 0.000 0.448 41 L N -1.214 119.776 121.223 -0.387 0.000 2.591 41 L HA 0.080 4.420 4.340 0.000 0.000 0.228 41 L C 0.227 176.957 176.870 -0.232 0.000 1.133 41 L CA 1.150 55.760 54.840 -0.384 0.000 0.880 41 L CB -1.733 40.062 42.059 -0.440 0.000 1.033 41 L HN 0.704 nan 8.230 nan 0.000 0.450 42 H N -0.500 118.461 119.070 -0.181 0.000 2.903 42 H HA -0.158 4.398 4.556 0.000 0.000 0.285 42 H C 0.490 175.713 175.328 -0.174 0.000 1.231 42 H CA 0.434 56.388 56.048 -0.156 0.000 1.135 42 H CB -1.324 28.368 29.762 -0.117 0.000 1.328 42 H HN 0.420 nan 8.280 nan 0.000 0.388 43 I N -1.976 118.535 120.570 -0.099 0.000 3.023 43 I HA 0.504 4.674 4.170 0.000 0.000 0.312 43 I C -0.206 175.773 176.117 -0.230 0.000 1.056 43 I CA -1.301 59.906 61.300 -0.154 0.000 1.033 43 I CB 1.966 39.900 38.000 -0.109 0.000 1.233 43 I HN -0.030 nan 8.210 nan 0.000 0.462 44 Q N 2.808 122.431 119.800 -0.296 0.000 2.309 44 Q HA 0.742 5.082 4.340 0.000 0.000 0.264 44 Q C -1.361 174.508 176.000 -0.219 0.000 1.008 44 Q CA -0.730 54.834 55.803 -0.398 0.000 0.853 44 Q CB 3.016 31.315 28.738 -0.732 0.000 1.314 44 Q HN 0.510 nan 8.270 nan 0.000 0.448 45 L N 0.816 121.956 121.223 -0.137 0.000 2.370 45 L HA 0.675 5.015 4.340 0.000 0.000 0.266 45 L C -0.534 176.371 176.870 0.059 0.000 1.002 45 L CA -0.777 54.049 54.840 -0.023 0.000 0.818 45 L CB 2.540 44.478 42.059 -0.202 0.000 1.325 45 L HN 0.570 nan 8.230 nan 0.000 0.418 46 T N 1.145 115.699 114.554 0.000 0.000 2.861 46 T HA 0.616 4.966 4.350 0.000 0.000 0.287 46 T C -0.876 173.671 174.700 -0.254 0.000 1.003 46 T CA -0.359 61.776 62.100 0.058 0.000 0.977 46 T CB 1.082 70.105 68.868 0.258 0.000 0.996 46 T HN 0.099 nan 8.240 nan 0.000 0.448 47 F N 2.548 122.595 119.950 0.162 0.000 2.443 47 F HA 0.749 5.276 4.527 0.000 0.000 0.335 47 F C -0.346 175.582 175.800 0.212 0.000 1.104 47 F CA -1.056 57.020 58.000 0.126 0.000 1.013 47 F CB 1.286 40.332 39.000 0.077 0.000 1.136 47 F HN 0.459 nan 8.300 nan 0.000 0.470 48 F N 3.630 123.680 119.950 0.166 0.000 2.588 48 F HA 0.409 4.936 4.527 0.000 0.000 0.314 48 F C -1.360 174.492 175.800 0.087 0.000 1.134 48 F CA -0.513 57.548 58.000 0.102 0.000 0.961 48 F CB 1.531 40.563 39.000 0.055 0.000 1.239 48 F HN 0.368 nan 8.300 nan 0.000 0.448 49 Q N 4.407 123.855 119.800 -0.587 0.000 2.356 49 Q HA 0.620 4.960 4.340 0.000 0.000 0.270 49 Q C -1.808 173.760 176.000 -0.720 0.000 1.058 49 Q CA -0.255 55.255 55.803 -0.490 0.000 0.802 49 Q CB 2.321 30.933 28.738 -0.210 0.000 1.303 49 Q HN 0.806 nan 8.270 nan 0.000 0.444 50 S N 2.739 118.172 115.700 -0.444 0.000 2.579 50 S HA 0.472 4.942 4.470 0.000 0.000 0.272 50 S C -0.337 174.224 174.600 -0.065 0.000 1.141 50 S CA -0.501 57.560 58.200 -0.232 0.000 0.843 50 S CB 1.018 64.128 63.200 -0.151 0.000 1.122 50 S HN 0.678 nan 8.310 nan 0.000 0.468 51 N N 1.276 119.987 118.700 0.017 0.000 2.353 51 N HA 0.099 4.839 4.740 0.000 0.000 0.185 51 N C -0.463 174.982 175.510 -0.110 0.000 1.098 51 N CA 0.378 53.399 53.050 -0.049 0.000 0.872 51 N CB -0.051 38.379 38.487 -0.094 0.000 0.970 51 N HN 0.588 nan 8.380 nan 0.000 0.467 52 H N 0.770 119.829 119.070 -0.018 0.000 2.552 52 H HA 0.068 4.624 4.556 0.000 0.000 0.311 52 H C 0.924 176.249 175.328 -0.005 0.000 1.071 52 H CA -0.168 55.879 56.048 -0.001 0.000 1.307 52 H CB 2.048 31.821 29.762 0.018 0.000 1.416 52 H HN 0.226 nan 8.280 nan 0.000 0.464 53 E N 3.393 123.627 120.200 0.056 0.000 2.070 53 E HA -0.175 4.175 4.350 0.000 0.000 0.197 53 E C 2.012 178.632 176.600 0.033 0.000 1.004 53 E CA 1.411 57.816 56.400 0.008 0.000 0.805 53 E CB -0.157 29.518 29.700 -0.041 0.000 0.744 53 E HN 0.915 nan 8.360 nan 0.000 0.451 54 G N 0.517 109.355 108.800 0.064 0.000 2.432 54 G HA2 -0.264 3.696 3.960 0.000 0.000 0.219 54 G HA3 -0.264 3.696 3.960 0.000 0.000 0.219 54 G C 1.206 176.129 174.900 0.039 0.000 1.135 54 G CA 0.979 46.101 45.100 0.037 0.000 0.767 54 G HN 0.261 nan 8.290 nan 0.000 0.550 55 D N 0.418 120.881 120.400 0.105 0.000 2.144 55 D HA -0.037 4.603 4.640 0.000 0.000 0.200 55 D C 2.682 179.091 176.300 0.181 0.000 0.978 55 D CA 0.375 54.469 54.000 0.158 0.000 0.833 55 D CB -0.129 40.826 40.800 0.258 0.000 0.961 55 D HN 0.289 nan 8.370 nan 0.000 0.470 56 L N 0.338 121.643 121.223 0.137 0.000 2.093 56 L HA -0.071 4.269 4.340 0.000 0.000 0.208 56 L C 2.504 179.378 176.870 0.006 0.000 1.085 56 L CA 0.690 55.594 54.840 0.107 0.000 0.755 56 L CB -0.412 41.679 42.059 0.054 0.000 0.904 56 L HN 0.028 nan 8.230 nan 0.000 0.435 57 I N 0.152 120.685 120.570 -0.062 0.000 2.142 57 I HA -0.298 3.872 4.170 0.000 0.000 0.240 57 I C 2.259 178.150 176.117 -0.376 0.000 1.078 57 I CA 1.303 62.477 61.300 -0.209 0.000 1.343 57 I CB -0.451 37.428 38.000 -0.203 0.000 1.046 57 I HN 0.248 nan 8.210 nan 0.000 0.405 58 D N 1.259 121.516 120.400 -0.238 0.000 2.106 58 D HA -0.213 4.427 4.640 0.000 0.000 0.191 58 D C 2.244 178.482 176.300 -0.104 0.000 0.997 58 D CA 1.821 55.715 54.000 -0.176 0.000 0.834 58 D CB -0.337 40.418 40.800 -0.074 0.000 0.956 58 D HN 0.376 nan 8.370 nan 0.000 0.448 59 A N 0.617 123.395 122.820 -0.069 0.000 1.908 59 A HA -0.180 4.140 4.320 0.000 0.000 0.218 59 A C 2.438 180.032 177.584 0.016 0.000 1.181 59 A CA 1.189 53.197 52.037 -0.049 0.000 0.627 59 A CB -0.780 18.212 19.000 -0.013 0.000 0.818 59 A HN 0.235 nan 8.150 nan 0.000 0.445 60 I N -1.244 119.330 120.570 0.008 0.000 2.179 60 I HA -0.286 3.884 4.170 0.000 0.000 0.242 60 I C 2.421 178.633 176.117 0.158 0.000 1.088 60 I CA 1.701 63.044 61.300 0.071 0.000 1.357 60 I CB -0.664 37.372 38.000 0.060 0.000 1.051 60 I HN 0.479 nan 8.210 nan 0.000 0.409 61 H N 0.281 119.371 119.070 0.032 0.000 2.353 61 H HA -0.159 4.397 4.556 0.000 0.000 0.300 61 H C 1.949 177.288 175.328 0.018 0.000 1.090 61 H CA 1.163 57.225 56.048 0.023 0.000 1.327 61 H CB 0.052 29.823 29.762 0.016 0.000 1.383 61 H HN 0.407 nan 8.280 nan 0.000 0.508 62 E N 0.527 120.810 120.200 0.139 0.000 2.285 62 E HA -0.038 4.312 4.350 0.000 0.000 0.194 62 E C 2.337 178.972 176.600 0.058 0.000 0.997 62 E CA 0.415 56.854 56.400 0.064 0.000 0.845 62 E CB 0.132 29.842 29.700 0.016 0.000 0.782 62 E HN 0.426 nan 8.360 nan 0.000 0.491 63 A N 1.378 124.275 122.820 0.127 0.000 1.940 63 A HA -0.285 4.035 4.320 0.000 0.000 0.219 63 A C 2.040 179.697 177.584 0.123 0.000 1.176 63 A CA 1.749 53.926 52.037 0.233 0.000 0.631 63 A CB -0.438 18.719 19.000 0.262 0.000 0.814 63 A HN 0.204 nan 8.150 nan 0.000 0.446 64 E N 0.356 120.604 120.200 0.081 0.000 2.147 64 E HA -0.231 4.119 4.350 0.000 0.000 0.199 64 E C 1.520 178.117 176.600 -0.005 0.000 1.005 64 E CA 1.926 58.352 56.400 0.045 0.000 0.810 64 E CB -0.196 29.527 29.700 0.037 0.000 0.736 64 E HN 0.744 nan 8.360 nan 0.000 0.460 65 E N -1.151 119.023 120.200 -0.044 0.000 2.444 65 E HA 0.015 4.365 4.350 0.000 0.000 0.191 65 E C 1.194 177.694 176.600 -0.167 0.000 1.041 65 E CA 0.052 56.403 56.400 -0.082 0.000 0.883 65 E CB 0.382 30.039 29.700 -0.072 0.000 1.024 65 E HN 0.299 nan 8.360 nan 0.000 0.470 66 Q N -0.947 118.691 119.800 -0.269 0.000 2.104 66 Q HA 0.094 4.434 4.340 0.000 0.000 0.240 66 Q C -0.541 175.041 176.000 -0.697 0.000 0.743 66 Q CA -0.008 55.467 55.803 -0.547 0.000 0.920 66 Q CB 0.726 28.980 28.738 -0.807 0.000 1.198 66 Q HN 0.112 nan 8.270 nan 0.000 0.465 67 Y N -0.394 119.844 120.300 -0.103 0.000 2.630 67 Y HA 0.389 4.939 4.550 0.000 0.000 0.337 67 Y C 0.840 176.745 175.900 0.008 0.000 1.051 67 Y CA -0.578 57.465 58.100 -0.094 0.000 1.121 67 Y CB 2.000 40.406 38.460 -0.089 0.000 1.299 67 Y HN 0.011 nan 8.280 nan 0.000 0.498 68 S N -1.105 114.741 115.700 0.244 0.000 2.554 68 S HA 0.612 5.082 4.470 0.000 0.000 0.226 68 S C 0.258 175.070 174.600 0.355 0.000 0.980 68 S CA 0.092 58.430 58.200 0.231 0.000 0.939 68 S CB 0.276 63.578 63.200 0.170 0.000 0.832 68 S HN 1.023 nan 8.310 nan 0.000 0.486 69 G N 0.720 109.771 108.800 0.419 0.000 2.519 69 G HA2 0.535 4.495 3.960 0.000 0.000 0.292 69 G HA3 0.535 4.495 3.960 0.000 0.000 0.292 69 G C -1.860 173.130 174.900 0.150 0.000 1.507 69 G CA -0.930 44.320 45.100 0.250 0.000 0.806 69 G HN 0.238 nan 8.290 nan 0.000 0.523 70 I N 0.591 121.178 120.570 0.028 0.000 2.498 70 I HA 0.435 4.605 4.170 0.000 0.000 0.290 70 I C -0.442 175.650 176.117 -0.041 0.000 1.032 70 I CA -1.226 60.063 61.300 -0.018 0.000 1.073 70 I CB 2.388 40.387 38.000 -0.002 0.000 1.251 70 I HN 0.199 nan 8.210 nan 0.000 0.426 71 V N 6.518 126.408 119.914 -0.039 0.000 2.350 71 V HA 0.340 4.460 4.120 0.000 0.000 0.276 71 V C -0.361 175.741 176.094 0.013 0.000 1.028 71 V CA -0.547 61.744 62.300 -0.014 0.000 0.860 71 V CB 1.538 33.388 31.823 0.046 0.000 0.990 71 V HN 0.409 nan 8.190 nan 0.000 0.453 72 L N 5.277 126.481 121.223 -0.032 0.000 2.305 72 L HA 0.650 4.990 4.340 0.000 0.000 0.284 72 L C -0.344 176.453 176.870 -0.122 0.000 1.013 72 L CA -0.002 54.814 54.840 -0.040 0.000 0.819 72 L CB 1.578 43.612 42.059 -0.041 0.000 1.227 72 L HN 0.596 nan 8.230 nan 0.000 0.417 73 N N 6.709 125.353 118.700 -0.093 0.000 2.706 73 N HA 0.453 5.193 4.740 0.000 0.000 0.240 73 N C -2.284 173.149 175.510 -0.130 0.000 1.039 73 N CA -2.144 50.775 53.050 -0.218 0.000 0.888 73 N CB 1.544 39.958 38.487 -0.121 0.000 1.128 73 N HN 0.445 nan 8.380 nan 0.000 0.512 74 P HA 0.165 nan 4.420 nan 0.000 0.249 74 P C 0.765 178.044 177.300 -0.035 0.000 1.229 74 P CA 0.354 63.409 63.100 -0.075 0.000 0.788 74 P CB 0.013 31.662 31.700 -0.085 0.000 1.072 75 G N 1.223 110.025 108.800 0.004 0.000 2.601 75 G HA2 -0.304 3.656 3.960 0.000 0.000 0.261 75 G HA3 -0.304 3.656 3.960 0.000 0.000 0.261 75 G C 1.085 176.027 174.900 0.070 0.000 1.289 75 G CA 0.174 45.316 45.100 0.070 0.000 0.920 75 G HN 0.306 nan 8.290 nan 0.000 0.571 76 A N -0.811 122.074 122.820 0.108 0.000 2.121 76 A HA 0.249 4.569 4.320 0.000 0.000 0.218 76 A C 2.591 180.245 177.584 0.115 0.000 1.154 76 A CA 1.978 54.129 52.037 0.189 0.000 0.679 76 A CB -0.369 18.843 19.000 0.353 0.000 0.795 76 A HN 1.002 nan 8.150 nan 0.000 0.458 77 L N -0.539 120.658 121.223 -0.042 0.000 2.261 77 L HA -0.187 4.153 4.340 0.000 0.000 0.216 77 L C 2.752 179.441 176.870 -0.303 0.000 1.114 77 L CA 1.222 55.865 54.840 -0.329 0.000 0.777 77 L CB -0.547 41.331 42.059 -0.300 0.000 0.910 77 L HN 0.509 nan 8.230 nan 0.000 0.440 78 S N -0.589 114.938 115.700 -0.289 0.000 2.407 78 S HA -0.219 4.251 4.470 0.000 0.000 0.235 78 S C 1.831 176.252 174.600 -0.299 0.000 1.036 78 S CA 1.337 59.347 58.200 -0.317 0.000 1.013 78 S CB -0.287 62.654 63.200 -0.432 0.000 0.820 78 S HN 0.533 nan 8.310 nan 0.000 0.476 79 H N -1.090 118.047 119.070 0.111 0.000 2.553 79 H HA 0.176 4.732 4.556 0.000 0.000 0.265 79 H C 1.164 176.587 175.328 0.158 0.000 0.964 79 H CA 1.118 57.255 56.048 0.149 0.000 1.156 79 H CB -0.143 29.785 29.762 0.276 0.000 1.411 79 H HN 0.903 nan 8.280 nan 0.000 0.558 80 Y N -3.017 117.229 120.300 -0.091 0.000 2.491 80 Y HA 0.362 4.912 4.550 0.000 0.000 0.276 80 Y C 0.825 176.543 175.900 -0.302 0.000 1.041 80 Y CA -0.367 57.610 58.100 -0.205 0.000 1.191 80 Y CB 0.190 38.611 38.460 -0.063 0.000 1.365 80 Y HN -0.125 nan 8.280 nan 0.000 0.566 81 S N 1.781 117.182 115.700 -0.498 0.000 3.455 81 S HA 0.114 4.584 4.470 0.000 0.000 0.288 81 S C 0.268 174.739 174.600 -0.216 0.000 1.231 81 S CA -0.280 57.695 58.200 -0.375 0.000 1.031 81 S CB -0.887 62.090 63.200 -0.371 0.000 1.570 81 S HN 0.491 nan 8.310 nan 0.000 0.519 82 Y N 2.233 122.526 120.300 -0.013 0.000 2.497 82 Y HA -0.041 4.509 4.550 0.000 0.000 0.292 82 Y C 2.323 178.228 175.900 0.009 0.000 1.137 82 Y CA 0.708 58.816 58.100 0.014 0.000 1.285 82 Y CB -0.085 38.397 38.460 0.036 0.000 0.991 82 Y HN 0.773 nan 8.280 nan 0.000 0.556 83 A N -0.076 122.813 122.820 0.115 0.000 1.970 83 A HA -0.052 4.268 4.320 0.000 0.000 0.216 83 A C 2.047 179.660 177.584 0.047 0.000 1.170 83 A CA 0.980 53.064 52.037 0.079 0.000 0.645 83 A CB -0.656 18.373 19.000 0.049 0.000 0.816 83 A HN 0.486 nan 8.150 nan 0.000 0.447 84 I N -0.873 119.696 120.570 -0.001 0.000 2.439 84 I HA -0.175 3.995 4.170 0.000 0.000 0.251 84 I C 2.632 178.766 176.117 0.028 0.000 1.139 84 I CA 1.047 62.343 61.300 -0.007 0.000 1.438 84 I CB -0.276 37.691 38.000 -0.054 0.000 1.085 84 I HN 0.385 nan 8.210 nan 0.000 0.427 85 R N 1.366 121.890 120.500 0.041 0.000 2.082 85 R HA -0.225 4.115 4.340 0.000 0.000 0.234 85 R C 1.693 178.047 176.300 0.091 0.000 1.136 85 R CA 2.357 58.502 56.100 0.074 0.000 0.935 85 R CB -0.333 30.041 30.300 0.124 0.000 0.842 85 R HN 0.229 nan 8.270 nan 0.000 0.430 86 D N 0.352 120.816 120.400 0.106 0.000 2.178 86 D HA -0.086 4.554 4.640 0.000 0.000 0.201 86 D C 1.733 178.102 176.300 0.115 0.000 0.980 86 D CA 1.313 55.373 54.000 0.099 0.000 0.842 86 D CB -0.220 40.639 40.800 0.098 0.000 0.948 86 D HN 0.423 nan 8.370 nan 0.000 0.472 87 A N 0.441 123.347 122.820 0.144 0.000 1.865 87 A HA -0.181 4.139 4.320 0.000 0.000 0.217 87 A C 2.501 180.178 177.584 0.156 0.000 1.191 87 A CA 1.492 53.659 52.037 0.217 0.000 0.623 87 A CB -0.866 18.218 19.000 0.140 0.000 0.826 87 A HN 0.154 nan 8.150 nan 0.000 0.444 88 V N -0.196 119.779 119.914 0.101 0.000 2.332 88 V HA -0.230 3.890 4.120 0.000 0.000 0.248 88 V C 2.727 178.864 176.094 0.071 0.000 1.055 88 V CA 2.369 64.716 62.300 0.078 0.000 1.038 88 V CB -0.814 31.042 31.823 0.056 0.000 0.651 88 V HN 0.551 nan 8.190 nan 0.000 0.450 89 S N 0.340 116.081 115.700 0.067 0.000 2.447 89 S HA -0.130 4.340 4.470 0.000 0.000 0.233 89 S C 2.034 176.659 174.600 0.043 0.000 1.006 89 S CA 1.410 59.642 58.200 0.053 0.000 0.957 89 S CB -0.257 62.974 63.200 0.052 0.000 0.773 89 S HN 0.810 nan 8.310 nan 0.000 0.507 90 S N 1.034 116.762 115.700 0.045 0.000 2.593 90 S HA 0.194 4.664 4.470 0.000 0.000 0.217 90 S C 0.505 175.106 174.600 0.001 0.000 0.966 90 S CA -0.566 57.637 58.200 0.006 0.000 0.914 90 S CB -0.706 62.472 63.200 -0.036 0.000 0.776 90 S HN 0.577 nan 8.310 nan 0.000 0.523 91 I N -1.344 119.248 120.570 0.036 0.000 2.797 91 I HA 0.639 4.809 4.170 0.000 0.000 0.307 91 I C 0.864 177.006 176.117 0.042 0.000 1.033 91 I CA -0.763 60.561 61.300 0.040 0.000 1.071 91 I CB 1.996 40.039 38.000 0.071 0.000 1.255 91 I HN 0.041 nan 8.210 nan 0.000 0.445 92 S N 3.871 119.594 115.700 0.039 0.000 2.548 92 S HA 0.315 4.785 4.470 0.000 0.000 0.215 92 S C 0.583 175.216 174.600 0.054 0.000 0.976 92 S CA -0.431 57.794 58.200 0.041 0.000 0.908 92 S CB -0.534 62.685 63.200 0.031 0.000 0.781 92 S HN 0.566 nan 8.310 nan 0.000 0.519 93 L N 2.560 123.823 121.223 0.067 0.000 2.452 93 L HA 0.390 4.730 4.340 0.000 0.000 0.267 93 L C -2.156 174.761 176.870 0.079 0.000 1.188 93 L CA -2.115 52.775 54.840 0.083 0.000 0.821 93 L CB -0.163 41.960 42.059 0.106 0.000 1.102 93 L HN 0.069 nan 8.230 nan 0.000 0.470 94 P HA 0.193 nan 4.420 nan 0.000 0.276 94 P C -0.947 176.398 177.300 0.075 0.000 1.235 94 P CA -0.147 63.007 63.100 0.090 0.000 0.772 94 P CB 1.433 33.192 31.700 0.098 0.000 0.871 95 V N 4.040 123.993 119.914 0.066 0.000 2.656 95 V HA 0.341 4.461 4.120 0.000 0.000 0.307 95 V C 0.047 176.150 176.094 0.015 0.000 1.051 95 V CA -0.766 61.554 62.300 0.033 0.000 0.893 95 V CB 2.539 34.379 31.823 0.028 0.000 0.999 95 V HN 0.261 nan 8.190 nan 0.000 0.426 96 V N 3.455 123.359 119.914 -0.017 0.000 2.448 96 V HA 0.416 4.536 4.120 0.000 0.000 0.295 96 V C 0.007 176.052 176.094 -0.081 0.000 1.025 96 V CA -0.622 61.641 62.300 -0.062 0.000 0.859 96 V CB 1.764 33.544 31.823 -0.072 0.000 0.988 96 V HN 0.962 nan 8.190 nan 0.000 0.431 97 E N 3.270 123.419 120.200 -0.085 0.000 2.331 97 E HA 0.581 4.931 4.350 0.000 0.000 0.272 97 E C -1.448 175.043 176.600 -0.180 0.000 1.036 97 E CA -0.297 56.035 56.400 -0.113 0.000 0.864 97 E CB 1.692 31.366 29.700 -0.044 0.000 1.035 97 E HN 0.463 nan 8.360 nan 0.000 0.408 98 V N 4.777 124.485 119.914 -0.343 0.000 2.789 98 V HA 0.350 4.470 4.120 0.000 0.000 0.311 98 V C -0.854 174.878 176.094 -0.603 0.000 1.073 98 V CA -0.732 61.325 62.300 -0.405 0.000 0.921 98 V CB 2.011 33.533 31.823 -0.501 0.000 1.009 98 V HN 0.716 nan 8.190 nan 0.000 0.426 99 H N 4.204 123.144 119.070 -0.218 0.000 2.717 99 H HA 0.420 4.976 4.556 0.000 0.000 0.366 99 H C -0.062 175.160 175.328 -0.176 0.000 1.132 99 H CA -0.547 55.393 56.048 -0.181 0.000 1.180 99 H CB 2.726 32.402 29.762 -0.144 0.000 1.678 99 H HN 0.401 nan 8.280 nan 0.000 0.537 100 L N 1.505 122.710 121.223 -0.031 0.000 2.084 100 L HA -0.058 4.282 4.340 0.000 0.000 0.202 100 L C 1.318 178.175 176.870 -0.022 0.000 1.074 100 L CA 0.995 55.810 54.840 -0.041 0.000 0.757 100 L CB -0.149 41.911 42.059 0.002 0.000 0.918 100 L HN 0.528 nan 8.230 nan 0.000 0.444 101 S N -0.573 115.119 115.700 -0.014 0.000 2.614 101 S HA 0.103 4.573 4.470 0.000 0.000 0.265 101 S C 0.322 174.873 174.600 -0.082 0.000 1.303 101 S CA -0.688 57.489 58.200 -0.038 0.000 1.000 101 S CB 0.491 63.669 63.200 -0.036 0.000 0.935 101 S HN 0.217 nan 8.310 nan 0.000 0.551 102 N N 1.461 120.108 118.700 -0.088 0.000 2.466 102 N HA 0.116 4.856 4.740 0.000 0.000 0.263 102 N C 0.907 176.288 175.510 -0.216 0.000 1.178 102 N CA -0.219 52.755 53.050 -0.127 0.000 0.983 102 N CB -0.591 37.861 38.487 -0.057 0.000 1.331 102 N HN 0.700 nan 8.380 nan 0.000 0.500 103 L N 2.714 123.698 121.223 -0.398 0.000 2.127 103 L HA -0.217 4.123 4.340 0.000 0.000 0.211 103 L C 1.214 177.850 176.870 -0.389 0.000 1.089 103 L CA 1.230 55.803 54.840 -0.445 0.000 0.757 103 L CB -0.513 41.173 42.059 -0.622 0.000 0.899 103 L HN 0.566 nan 8.230 nan 0.000 0.434 104 Y N -0.192 119.956 120.300 -0.253 0.000 2.497 104 Y HA -0.094 4.456 4.550 0.000 0.000 0.292 104 Y C 2.436 178.106 175.900 -0.384 0.000 1.137 104 Y CA 0.375 58.155 58.100 -0.534 0.000 1.285 104 Y CB -0.318 37.896 38.460 -0.409 0.000 0.991 104 Y HN 0.148 nan 8.280 nan 0.000 0.556 105 A N -0.203 122.575 122.820 -0.071 0.000 2.275 105 A HA 0.182 4.502 4.320 0.000 0.000 0.212 105 A C 1.204 178.792 177.584 0.006 0.000 1.201 105 A CA -0.086 51.939 52.037 -0.020 0.000 0.843 105 A CB -0.058 18.926 19.000 -0.026 0.000 0.873 105 A HN 0.252 nan 8.150 nan 0.000 0.492 106 R N -0.304 120.205 120.500 0.015 0.000 3.067 106 R HA 0.452 4.792 4.340 0.000 0.000 0.222 106 R C -0.655 175.622 176.300 -0.038 0.000 1.551 106 R CA -0.947 55.133 56.100 -0.032 0.000 1.034 106 R CB 0.115 30.342 30.300 -0.122 0.000 1.889 106 R HN 0.213 nan 8.270 nan 0.000 0.526 107 E N 1.440 121.512 120.200 -0.215 0.000 2.436 107 E HA -0.115 4.235 4.350 0.000 0.000 0.262 107 E C 0.568 176.813 176.600 -0.591 0.000 1.063 107 E CA 0.295 56.510 56.400 -0.308 0.000 0.944 107 E CB 0.393 29.932 29.700 -0.269 0.000 0.950 107 E HN 0.493 nan 8.360 nan 0.000 0.444 108 E N 1.438 121.283 120.200 -0.591 0.000 2.130 108 E HA -0.250 4.100 4.350 0.000 0.000 0.196 108 E C 1.575 177.801 176.600 -0.622 0.000 0.998 108 E CA 1.389 57.271 56.400 -0.862 0.000 0.806 108 E CB -0.149 29.335 29.700 -0.360 0.000 0.738 108 E HN 0.687 nan 8.360 nan 0.000 0.459 109 F N 0.237 119.961 119.950 -0.376 0.000 2.269 109 F HA -0.027 4.500 4.527 0.000 0.000 0.301 109 F C 1.740 177.223 175.800 -0.527 0.000 1.082 109 F CA 0.710 58.518 58.000 -0.320 0.000 1.360 109 F CB -0.350 38.513 39.000 -0.229 0.000 1.041 109 F HN -0.161 nan 8.300 nan 0.000 0.512 110 R N -0.119 119.629 120.500 -1.253 0.000 2.313 110 R HA 0.049 4.389 4.340 0.000 0.000 0.199 110 R C 0.842 176.832 176.300 -0.516 0.000 0.958 110 R CA 0.699 55.989 56.100 -1.350 0.000 1.047 110 R CB -0.792 28.958 30.300 -0.917 0.000 0.955 110 R HN 0.575 nan 8.270 nan 0.000 0.481 111 H N 0.335 119.195 119.070 -0.349 0.000 2.533 111 H HA 0.062 4.618 4.556 0.000 0.000 0.271 111 H C 0.448 175.828 175.328 0.087 0.000 1.000 111 H CA -0.307 55.720 56.048 -0.034 0.000 1.149 111 H CB 0.390 30.190 29.762 0.064 0.000 1.375 111 H HN 0.076 nan 8.280 nan 0.000 0.582 112 Q N 1.220 121.114 119.800 0.156 0.000 2.331 112 Q HA 0.289 4.629 4.340 0.000 0.000 0.272 112 Q C -1.439 174.714 176.000 0.255 0.000 1.062 112 Q CA -0.798 55.119 55.803 0.190 0.000 0.806 112 Q CB 2.525 31.350 28.738 0.145 0.000 1.312 112 Q HN 0.065 nan 8.270 nan 0.000 0.431 113 S N 1.819 117.632 115.700 0.189 0.000 2.454 113 S HA 0.421 4.891 4.470 0.000 0.000 0.306 113 S C 0.664 175.310 174.600 0.076 0.000 1.100 113 S CA -0.141 58.136 58.200 0.129 0.000 1.087 113 S CB 1.026 64.284 63.200 0.098 0.000 1.019 113 S HN 0.691 nan 8.310 nan 0.000 0.480 114 V N 3.966 123.881 119.914 0.002 0.000 3.649 114 V HA 0.345 4.465 4.120 0.000 0.000 0.275 114 V C 1.162 177.268 176.094 0.019 0.000 1.281 114 V CA 0.667 62.953 62.300 -0.022 0.000 1.143 114 V CB -0.897 30.711 31.823 -0.359 0.000 0.892 114 V HN 0.851 nan 8.190 nan 0.000 0.441 115 I N 0.737 121.312 120.570 0.008 0.000 3.081 115 I HA 0.231 4.401 4.170 0.000 0.000 0.274 115 I C 2.774 178.913 176.117 0.037 0.000 1.178 115 I CA 0.929 62.241 61.300 0.020 0.000 1.460 115 I CB -0.312 37.683 38.000 -0.007 0.000 1.137 115 I HN 0.257 nan 8.210 nan 0.000 0.443 116 A N 2.018 124.865 122.820 0.044 0.000 1.917 116 A HA -0.135 4.185 4.320 0.000 0.000 0.219 116 A C -0.028 177.581 177.584 0.042 0.000 1.182 116 A CA 1.856 53.918 52.037 0.043 0.000 0.633 116 A CB -1.926 17.108 19.000 0.056 0.000 0.819 116 A HN 0.250 nan 8.150 nan 0.000 0.448 117 P HA -0.107 nan 4.420 nan 0.000 0.219 117 P C 1.313 178.641 177.300 0.046 0.000 1.146 117 P CA 1.742 64.873 63.100 0.052 0.000 0.808 117 P CB -0.108 31.634 31.700 0.071 0.000 0.779 118 V N -5.663 114.281 119.914 0.049 0.000 3.621 118 V HA 0.529 4.649 4.120 0.000 0.000 0.285 118 V C 0.769 176.887 176.094 0.040 0.000 1.346 118 V CA 0.135 62.463 62.300 0.047 0.000 1.104 118 V CB -0.773 31.083 31.823 0.056 0.000 0.913 118 V HN -0.071 nan 8.190 nan 0.000 0.432 119 A N 0.550 123.388 122.820 0.031 0.000 2.239 119 A HA 0.609 4.929 4.320 0.000 0.000 0.303 119 A C 1.304 178.897 177.584 0.016 0.000 1.114 119 A CA -0.455 51.595 52.037 0.023 0.000 0.871 119 A CB 0.661 19.665 19.000 0.007 0.000 1.201 119 A HN 0.113 nan 8.150 nan 0.000 0.506 120 K N -0.415 119.994 120.400 0.016 0.000 2.057 120 K HA 0.065 4.385 4.320 0.000 0.000 0.206 120 K C 0.953 177.504 176.600 -0.081 0.000 1.050 120 K CA 1.466 57.757 56.287 0.006 0.000 0.935 120 K CB -0.292 32.249 32.500 0.068 0.000 0.715 120 K HN 0.931 nan 8.250 nan 0.000 0.439 121 G N -0.512 108.219 108.800 -0.114 0.000 2.428 121 G HA2 0.280 4.240 3.960 0.000 0.000 0.304 121 G HA3 0.280 4.240 3.960 0.000 0.000 0.304 121 G C -1.885 172.950 174.900 -0.110 0.000 1.303 121 G CA -0.634 44.383 45.100 -0.139 0.000 0.825 121 G HN 0.037 nan 8.290 nan 0.000 0.484 122 Q N -0.779 118.965 119.800 -0.093 0.000 2.340 122 Q HA 0.665 5.005 4.340 0.000 0.000 0.276 122 Q C -1.709 174.262 176.000 -0.048 0.000 1.048 122 Q CA -0.740 55.033 55.803 -0.050 0.000 0.832 122 Q CB 2.367 31.119 28.738 0.024 0.000 1.373 122 Q HN 0.531 nan 8.270 nan 0.000 0.409 123 I N 3.291 123.830 120.570 -0.052 0.000 2.410 123 I HA 0.478 4.648 4.170 0.000 0.000 0.286 123 I C -0.947 175.155 176.117 -0.026 0.000 1.009 123 I CA -0.911 60.358 61.300 -0.053 0.000 1.111 123 I CB 1.924 39.865 38.000 -0.097 0.000 1.262 123 I HN 0.307 nan 8.210 nan 0.000 0.443 124 V N 4.679 124.597 119.914 0.008 0.000 2.656 124 V HA 0.671 4.791 4.120 0.000 0.000 0.307 124 V C 0.772 176.854 176.094 -0.020 0.000 1.051 124 V CA 0.045 62.342 62.300 -0.006 0.000 0.893 124 V CB 1.559 33.364 31.823 -0.031 0.000 0.999 124 V HN 1.032 nan 8.190 nan 0.000 0.426 125 G N 3.740 112.515 108.800 -0.042 0.000 2.176 125 G HA2 -0.203 3.757 3.960 0.000 0.000 0.253 125 G HA3 -0.203 3.757 3.960 0.000 0.000 0.253 125 G C 0.387 175.271 174.900 -0.028 0.000 0.979 125 G CA 0.309 45.388 45.100 -0.035 0.000 0.641 125 G HN 0.652 nan 8.290 nan 0.000 0.530 126 L N 1.021 122.222 121.223 -0.037 0.000 2.688 126 L HA 0.455 4.795 4.340 0.000 0.000 0.234 126 L C 1.747 178.598 176.870 -0.033 0.000 1.192 126 L CA 0.244 55.064 54.840 -0.033 0.000 0.984 126 L CB -0.819 41.218 42.059 -0.037 0.000 1.232 126 L HN 0.973 nan 8.230 nan 0.000 0.465 127 G N 0.707 109.489 108.800 -0.031 0.000 2.645 127 G HA2 -0.328 3.632 3.960 0.000 0.000 0.246 127 G HA3 -0.328 3.632 3.960 0.000 0.000 0.246 127 G C 0.792 175.691 174.900 -0.002 0.000 1.322 127 G CA -0.021 45.072 45.100 -0.011 0.000 0.898 127 G HN 0.265 nan 8.290 nan 0.000 0.573 128 A N -0.989 121.864 122.820 0.055 0.000 2.070 128 A HA 0.112 4.432 4.320 0.000 0.000 0.220 128 A C 2.087 179.743 177.584 0.119 0.000 1.159 128 A CA 2.450 54.581 52.037 0.157 0.000 0.656 128 A CB -0.438 18.654 19.000 0.155 0.000 0.800 128 A HN 1.322 nan 8.150 nan 0.000 0.453 129 E N 0.321 120.535 120.200 0.023 0.000 2.209 129 E HA -0.085 4.265 4.350 0.000 0.000 0.196 129 E C 1.870 178.442 176.600 -0.048 0.000 0.993 129 E CA 1.308 57.689 56.400 -0.031 0.000 0.819 129 E CB -0.735 28.942 29.700 -0.037 0.000 0.745 129 E HN 0.440 nan 8.360 nan 0.000 0.477 130 G N -0.476 108.284 108.800 -0.067 0.000 2.469 130 G HA2 -0.324 3.636 3.960 0.000 0.000 0.219 130 G HA3 -0.324 3.636 3.960 0.000 0.000 0.219 130 G C 1.220 176.039 174.900 -0.136 0.000 1.150 130 G CA 1.214 46.235 45.100 -0.133 0.000 0.763 130 G HN 0.400 nan 8.290 nan 0.000 0.561 131 Y N 0.878 121.139 120.300 -0.065 0.000 2.097 131 Y HA -0.122 4.428 4.550 0.000 0.000 0.282 131 Y C 3.016 178.865 175.900 -0.085 0.000 1.152 131 Y CA 1.789 59.859 58.100 -0.051 0.000 1.136 131 Y CB -0.053 38.404 38.460 -0.006 0.000 0.975 131 Y HN 0.119 nan 8.280 nan 0.000 0.498 132 K N 0.013 120.394 120.400 -0.030 0.000 2.097 132 K HA -0.147 4.173 4.320 0.000 0.000 0.206 132 K C 1.899 178.419 176.600 -0.134 0.000 1.049 132 K CA 1.292 57.392 56.287 -0.312 0.000 0.933 132 K CB -0.299 31.733 32.500 -0.781 0.000 0.717 132 K HN 0.314 nan 8.250 nan 0.000 0.442 133 L N 0.387 121.564 121.223 -0.076 0.000 2.093 133 L HA -0.152 4.188 4.340 0.000 0.000 0.208 133 L C 2.592 179.480 176.870 0.030 0.000 1.085 133 L CA 1.026 55.858 54.840 -0.013 0.000 0.755 133 L CB -0.602 41.440 42.059 -0.029 0.000 0.904 133 L HN 0.197 nan 8.230 nan 0.000 0.435 134 A N -0.198 122.625 122.820 0.006 0.000 1.898 134 A HA -0.127 4.194 4.320 0.000 0.000 0.216 134 A C 2.352 179.952 177.584 0.026 0.000 1.181 134 A CA 1.557 53.605 52.037 0.018 0.000 0.620 134 A CB -0.765 18.215 19.000 -0.033 0.000 0.819 134 A HN 0.169 nan 8.150 nan 0.000 0.442 135 V N 0.159 120.093 119.914 0.032 0.000 2.287 135 V HA -0.309 3.811 4.120 0.000 0.000 0.248 135 V C 2.650 178.795 176.094 0.085 0.000 1.053 135 V CA 2.364 64.679 62.300 0.025 0.000 1.027 135 V CB -0.858 31.115 31.823 0.250 0.000 0.646 135 V HN 0.542 nan 8.190 nan 0.000 0.447 136 R N -1.118 119.485 120.500 0.171 0.000 2.091 136 R HA -0.232 4.108 4.340 0.000 0.000 0.238 136 R C 2.332 178.690 176.300 0.096 0.000 1.136 136 R CA 2.223 58.421 56.100 0.163 0.000 0.959 136 R CB -0.671 29.731 30.300 0.170 0.000 0.856 136 R HN 0.652 nan 8.270 nan 0.000 0.437 137 Y N 1.311 121.607 120.300 -0.007 0.000 2.128 137 Y HA -0.255 4.295 4.550 0.000 0.000 0.284 137 Y C 1.902 177.773 175.900 -0.049 0.000 1.154 137 Y CA 1.432 59.516 58.100 -0.026 0.000 1.149 137 Y CB -0.280 38.154 38.460 -0.043 0.000 0.976 137 Y HN -0.068 nan 8.280 nan 0.000 0.505 138 L N 0.206 121.286 121.223 -0.239 0.000 2.131 138 L HA -0.211 4.129 4.340 0.000 0.000 0.210 138 L C 2.318 179.076 176.870 -0.187 0.000 1.092 138 L CA 1.492 56.094 54.840 -0.397 0.000 0.759 138 L CB -1.314 40.275 42.059 -0.783 0.000 0.903 138 L HN 0.367 nan 8.230 nan 0.000 0.435 139 L N -0.879 120.329 121.223 -0.025 0.000 2.261 139 L HA -0.181 4.159 4.340 0.000 0.000 0.216 139 L C 1.933 178.788 176.870 -0.024 0.000 1.114 139 L CA 1.229 56.129 54.840 0.100 0.000 0.777 139 L CB -0.458 41.681 42.059 0.134 0.000 0.910 139 L HN 0.323 nan 8.230 nan 0.000 0.440 140 S N -2.568 113.035 115.700 -0.162 0.000 2.597 140 S HA 0.196 4.666 4.470 0.000 0.000 0.224 140 S C 0.652 175.136 174.600 -0.194 0.000 0.955 140 S CA -0.451 57.660 58.200 -0.149 0.000 0.933 140 S CB 0.152 63.276 63.200 -0.126 0.000 0.788 140 S HN 0.213 nan 8.310 nan 0.000 0.488 141 Q N 0.000 119.661 119.800 -0.231 0.000 2.315 141 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 141 Q CA 0.000 55.702 55.803 -0.169 0.000 1.022 141 Q CB 0.000 28.568 28.738 -0.283 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481