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 1qs5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRALLI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 0.000 175.748 176.300 -0.921 0.000 1.140 1 M CA 0.000 54.803 55.300 -0.829 0.000 0.988 1 M CB 0.000 31.814 32.600 -1.310 0.000 1.302 2 N N 2.267 120.530 118.700 -0.728 0.000 2.934 2 N HA 0.472 5.212 4.740 0.000 0.000 0.253 2 N C -0.064 175.238 175.510 -0.346 0.000 1.466 2 N CA -0.648 52.130 53.050 -0.453 0.000 0.858 2 N CB 0.458 38.858 38.487 -0.146 0.000 1.459 2 N HN 0.690 nan 8.380 nan 0.000 0.532 3 I N -0.235 120.231 120.570 -0.174 0.000 2.185 3 I HA -0.153 4.018 4.170 0.000 0.000 0.246 3 I C 1.118 177.051 176.117 -0.306 0.000 1.088 3 I CA 1.641 62.804 61.300 -0.228 0.000 1.347 3 I CB -0.450 37.390 38.000 -0.266 0.000 1.041 3 I HN 0.622 nan 8.210 nan 0.000 0.415 4 F N 0.906 120.759 119.950 -0.161 0.000 2.113 4 F HA -0.158 4.369 4.527 0.000 0.000 0.297 4 F C 2.459 178.325 175.800 0.110 0.000 1.103 4 F CA 1.902 59.864 58.000 -0.065 0.000 1.248 4 F CB -0.666 38.252 39.000 -0.136 0.000 0.999 4 F HN 0.153 nan 8.300 nan 0.000 0.475 5 E N 0.041 120.309 120.200 0.113 0.000 2.047 5 E HA -0.244 4.107 4.350 0.000 0.000 0.191 5 E C 2.211 178.777 176.600 -0.056 0.000 0.987 5 E CA 1.379 57.788 56.400 0.013 0.000 0.799 5 E CB -0.482 29.164 29.700 -0.091 0.000 0.752 5 E HN 0.407 nan 8.360 nan 0.000 0.449 6 M N 1.296 120.775 119.600 -0.201 0.000 2.080 6 M HA -0.194 4.286 4.480 0.000 0.000 0.260 6 M C 2.201 178.440 176.300 -0.102 0.000 1.068 6 M CA 1.549 56.681 55.300 -0.279 0.000 1.109 6 M CB -0.112 32.194 32.600 -0.490 0.000 1.342 6 M HN 0.174 nan 8.290 nan 0.000 0.405 7 L N 0.041 121.216 121.223 -0.080 0.000 2.056 7 L HA -0.204 4.136 4.340 0.000 0.000 0.207 7 L C 2.667 179.489 176.870 -0.081 0.000 1.078 7 L CA 1.412 56.203 54.840 -0.081 0.000 0.749 7 L CB -0.557 41.421 42.059 -0.135 0.000 0.901 7 L HN 0.373 nan 8.230 nan 0.000 0.433 8 R N 0.416 120.896 120.500 -0.034 0.000 2.237 8 R HA -0.112 4.228 4.340 0.000 0.000 0.219 8 R C 1.812 178.080 176.300 -0.053 0.000 1.080 8 R CA 1.312 57.322 56.100 -0.149 0.000 0.995 8 R CB -0.379 29.894 30.300 -0.044 0.000 0.875 8 R HN 0.334 nan 8.270 nan 0.000 0.462 9 I N -0.087 120.493 120.570 0.017 0.000 2.400 9 I HA -0.131 4.039 4.170 0.000 0.000 0.248 9 I C 1.061 177.228 176.117 0.085 0.000 1.109 9 I CA 1.079 62.420 61.300 0.069 0.000 1.425 9 I CB -0.027 38.071 38.000 0.163 0.000 1.094 9 I HN 0.148 nan 8.210 nan 0.000 0.425 10 D N 0.374 120.840 120.400 0.110 0.000 2.234 10 D HA -0.104 4.536 4.640 0.000 0.000 0.205 10 D C 1.949 178.296 176.300 0.078 0.000 0.962 10 D CA 0.857 54.931 54.000 0.123 0.000 0.855 10 D CB -0.004 40.907 40.800 0.185 0.000 0.951 10 D HN 0.304 nan 8.370 nan 0.000 0.500 11 E N 0.424 120.640 120.200 0.026 0.000 2.190 11 E HA 0.178 4.528 4.350 0.000 0.000 0.191 11 E C 1.378 177.977 176.600 -0.001 0.000 0.978 11 E CA 0.543 56.967 56.400 0.039 0.000 0.839 11 E CB 0.403 30.125 29.700 0.036 0.000 0.787 11 E HN 0.212 nan 8.360 nan 0.000 0.473 12 G N 1.237 110.006 108.800 -0.052 0.000 2.796 12 G HA2 -0.171 3.789 3.960 0.000 0.000 0.571 12 G HA3 -0.171 3.789 3.960 0.000 0.000 0.571 12 G C -1.193 173.652 174.900 -0.092 0.000 1.370 12 G CA -0.207 44.850 45.100 -0.071 0.000 0.856 12 G HN 0.147 nan 8.290 nan 0.000 0.538 13 L N 0.391 121.560 121.223 -0.090 0.000 2.441 13 L HA 0.814 5.154 4.340 0.000 0.000 0.270 13 L C -0.031 176.802 176.870 -0.062 0.000 0.973 13 L CA -0.944 53.858 54.840 -0.064 0.000 0.842 13 L CB 1.415 43.439 42.059 -0.058 0.000 1.239 13 L HN 0.772 nan 8.230 nan 0.000 0.406 14 R N 5.371 125.865 120.500 -0.009 0.000 2.534 14 R HA 0.511 4.851 4.340 0.000 0.000 0.301 14 R C -0.006 176.377 176.300 0.138 0.000 0.961 14 R CA -0.689 55.411 56.100 0.000 0.000 0.871 14 R CB 2.008 32.138 30.300 -0.282 0.000 1.170 14 R HN 0.688 nan 8.270 nan 0.000 0.446 15 L N 0.874 122.154 121.223 0.095 0.000 2.607 15 L HA 0.251 4.591 4.340 0.000 0.000 0.228 15 L C 0.672 177.612 176.870 0.116 0.000 1.123 15 L CA 0.491 55.390 54.840 0.100 0.000 0.890 15 L CB 0.114 42.208 42.059 0.058 0.000 1.103 15 L HN 0.273 nan 8.230 nan 0.000 0.468 16 K N 1.085 121.583 120.400 0.162 0.000 2.318 16 K HA 0.370 4.690 4.320 0.000 0.000 0.249 16 K C -0.279 176.461 176.600 0.234 0.000 0.942 16 K CA -0.873 55.505 56.287 0.152 0.000 0.808 16 K CB 2.219 34.789 32.500 0.117 0.000 1.189 16 K HN -0.188 nan 8.250 nan 0.000 0.428 17 I N 4.529 125.185 120.570 0.144 0.000 2.919 17 I HA -0.160 4.010 4.170 0.000 0.000 0.303 17 I C 0.167 176.428 176.117 0.240 0.000 1.221 17 I CA 0.982 62.353 61.300 0.119 0.000 1.444 17 I CB -0.676 37.352 38.000 0.047 0.000 1.331 17 I HN 0.567 nan 8.210 nan 0.000 0.572 18 Y N 4.375 124.774 120.300 0.165 0.000 2.655 18 Y HA 0.608 5.158 4.550 -0.000 0.000 0.336 18 Y C -1.031 174.960 175.900 0.152 0.000 1.154 18 Y CA -1.473 56.712 58.100 0.142 0.000 1.055 18 Y CB 1.073 39.585 38.460 0.086 0.000 1.295 18 Y HN 0.295 nan 8.280 nan 0.000 0.465 19 K N 1.969 122.505 120.400 0.226 0.000 2.138 19 K HA 0.247 4.567 4.320 0.000 0.000 0.263 19 K C -0.974 175.745 176.600 0.198 0.000 0.965 19 K CA -0.756 55.558 56.287 0.046 0.000 0.868 19 K CB 1.376 33.835 32.500 -0.068 0.000 1.083 19 K HN 0.889 nan 8.250 nan 0.000 0.443 20 D N -0.081 120.382 120.400 0.106 0.000 2.507 20 D HA -0.051 4.589 4.640 0.000 0.000 0.280 20 D C 1.217 177.557 176.300 0.066 0.000 1.219 20 D CA -0.298 53.805 54.000 0.171 0.000 1.085 20 D CB -0.265 40.640 40.800 0.175 0.000 1.134 20 D HN 0.523 nan 8.370 nan 0.000 0.583 21 T N -2.229 112.374 114.554 0.081 0.000 2.869 21 T HA -0.198 4.152 4.350 0.000 0.000 0.270 21 T C 0.808 175.487 174.700 -0.035 0.000 1.082 21 T CA 1.399 63.520 62.100 0.035 0.000 1.123 21 T CB -0.343 68.562 68.868 0.063 0.000 0.856 21 T HN 0.482 nan 8.240 nan 0.000 0.499 22 E N 0.225 120.364 120.200 -0.102 0.000 2.538 22 E HA 0.308 4.658 4.350 0.000 0.000 0.207 22 E C 1.411 177.663 176.600 -0.581 0.000 1.002 22 E CA 0.347 56.547 56.400 -0.333 0.000 0.952 22 E CB 0.419 29.897 29.700 -0.370 0.000 1.031 22 E HN 0.656 nan 8.360 nan 0.000 0.476 23 G N 1.619 110.206 108.800 -0.355 0.000 2.147 23 G HA2 -0.302 3.658 3.960 0.000 0.000 0.244 23 G HA3 -0.302 3.658 3.960 0.000 0.000 0.244 23 G C -0.216 174.421 174.900 -0.438 0.000 1.005 23 G CA 0.110 44.992 45.100 -0.364 0.000 0.713 23 G HN 0.298 nan 8.290 nan 0.000 0.515 24 Y N -0.922 119.274 120.300 -0.174 0.000 2.352 24 Y HA 0.527 5.078 4.550 0.000 0.000 0.326 24 Y C 1.022 176.798 175.900 -0.207 0.000 1.166 24 Y CA -1.264 56.720 58.100 -0.194 0.000 1.182 24 Y CB 0.862 39.267 38.460 -0.091 0.000 1.216 24 Y HN 0.174 nan 8.280 nan 0.000 0.474 25 Y N 2.377 122.729 120.300 0.086 0.000 2.713 25 Y HA 0.052 4.601 4.550 -0.000 0.000 0.341 25 Y C 0.496 176.307 175.900 -0.148 0.000 1.167 25 Y CA 0.274 58.350 58.100 -0.040 0.000 1.503 25 Y CB 0.147 38.604 38.460 -0.005 0.000 1.199 25 Y HN 0.588 nan 8.280 nan 0.000 0.525 26 T N 4.531 118.970 114.554 -0.192 0.000 2.831 26 T HA 0.643 4.993 4.350 0.000 0.000 0.287 26 T C -1.131 173.225 174.700 -0.572 0.000 1.070 26 T CA -0.770 61.080 62.100 -0.417 0.000 1.010 26 T CB 2.037 70.531 68.868 -0.622 0.000 1.264 26 T HN 0.289 nan 8.240 nan 0.000 0.532 27 I N -0.207 120.203 120.570 -0.267 0.000 2.947 27 I HA 0.462 4.632 4.170 0.000 0.000 0.301 27 I C 0.767 177.051 176.117 0.279 0.000 1.453 27 I CA 0.275 61.610 61.300 0.057 0.000 0.984 27 I CB 1.444 39.503 38.000 0.098 0.000 1.333 27 I HN 0.924 nan 8.210 nan 0.000 0.475 28 G N 5.892 114.886 108.800 0.324 0.000 2.611 28 G HA2 -0.286 3.674 3.960 0.000 0.000 0.301 28 G HA3 -0.286 3.674 3.960 0.000 0.000 0.301 28 G C 0.085 175.103 174.900 0.196 0.000 1.233 28 G CA 0.325 45.553 45.100 0.214 0.000 0.993 28 G HN 0.588 nan 8.290 nan 0.000 0.553 29 I N 2.720 123.344 120.570 0.091 0.000 2.206 29 I HA 0.441 4.611 4.170 0.000 0.000 0.292 29 I C 1.539 177.759 176.117 0.170 0.000 1.156 29 I CA 1.139 62.412 61.300 -0.046 0.000 1.356 29 I CB -0.039 37.631 38.000 -0.550 0.000 1.494 29 I HN 1.709 nan 8.210 nan 0.000 0.601 30 G N 3.147 112.125 108.800 0.296 0.000 2.162 30 G HA2 -0.366 3.594 3.960 0.000 0.000 0.260 30 G HA3 -0.366 3.594 3.960 0.000 0.000 0.260 30 G C 0.383 175.414 174.900 0.218 0.000 0.976 30 G CA 0.066 45.382 45.100 0.359 0.000 0.655 30 G HN 0.731 nan 8.290 nan 0.000 0.533 31 H N 0.140 119.305 119.070 0.158 0.000 3.291 31 H HA 0.493 5.049 4.556 -0.000 0.000 0.256 31 H C 0.884 176.203 175.328 -0.015 0.000 1.315 31 H CA -0.373 55.715 56.048 0.067 0.000 1.521 31 H CB -0.084 29.735 29.762 0.096 0.000 1.621 31 H HN 0.455 nan 8.280 nan 0.000 0.498 32 L N 5.138 126.036 121.223 -0.541 0.000 2.455 32 L HA 0.062 4.402 4.340 0.000 0.000 0.272 32 L C -0.110 176.536 176.870 -0.374 0.000 1.174 32 L CA 0.249 54.873 54.840 -0.360 0.000 0.869 32 L CB 0.462 42.358 42.059 -0.272 0.000 1.130 32 L HN 0.784 nan 8.230 nan 0.000 0.474 33 L N 3.075 124.224 121.223 -0.124 0.000 2.347 33 L HA 0.307 4.647 4.340 0.000 0.000 0.196 33 L C 0.854 177.712 176.870 -0.020 0.000 1.072 33 L CA 0.394 55.221 54.840 -0.021 0.000 0.817 33 L CB 0.069 42.161 42.059 0.056 0.000 1.029 33 L HN 0.716 nan 8.230 nan 0.000 0.478 34 T N -1.750 112.815 114.554 0.018 0.000 2.843 34 T HA 0.306 4.656 4.350 0.000 0.000 0.302 34 T C -0.329 174.380 174.700 0.014 0.000 1.232 34 T CA -0.559 61.553 62.100 0.020 0.000 1.009 34 T CB 1.935 70.856 68.868 0.089 0.000 1.254 34 T HN -0.046 nan 8.240 nan 0.000 0.504 35 K N 0.730 121.107 120.400 -0.038 0.000 2.358 35 K HA 0.240 4.560 4.320 0.000 0.000 0.200 35 K C 0.623 177.319 176.600 0.160 0.000 1.030 35 K CA -0.165 56.083 56.287 -0.066 0.000 1.097 35 K CB 0.536 32.833 32.500 -0.338 0.000 0.862 35 K HN 0.573 nan 8.250 nan 0.000 0.534 36 S N 0.863 116.657 115.700 0.156 0.000 2.601 36 S HA 0.226 4.696 4.470 0.000 0.000 0.271 36 S C -1.948 172.805 174.600 0.256 0.000 1.305 36 S CA -1.195 57.107 58.200 0.170 0.000 1.022 36 S CB 0.948 64.218 63.200 0.116 0.000 0.940 36 S HN -0.127 nan 8.310 nan 0.000 0.525 37 P HA 0.111 nan 4.420 nan 0.000 0.242 37 P C -0.192 177.295 177.300 0.311 0.000 1.197 37 P CA 0.152 63.355 63.100 0.173 0.000 0.765 37 P CB -0.397 31.360 31.700 0.094 0.000 0.936 38 S N -0.501 115.382 115.700 0.305 0.000 2.449 38 S HA 0.293 4.763 4.470 0.000 0.000 0.310 38 S C 0.807 175.385 174.600 -0.036 0.000 1.096 38 S CA -0.765 57.541 58.200 0.177 0.000 1.095 38 S CB 1.501 64.742 63.200 0.069 0.000 1.007 38 S HN -0.173 nan 8.310 nan 0.000 0.474 39 L N 3.024 124.115 121.223 -0.219 0.000 2.012 39 L HA -0.132 4.209 4.340 0.000 0.000 0.210 39 L C 1.899 178.562 176.870 -0.346 0.000 1.073 39 L CA 2.001 56.484 54.840 -0.596 0.000 0.748 39 L CB -1.101 40.782 42.059 -0.293 0.000 0.891 39 L HN 0.731 nan 8.230 nan 0.000 0.431 40 N N 0.223 118.825 118.700 -0.163 0.000 2.061 40 N HA -0.223 4.518 4.740 0.000 0.000 0.193 40 N C 1.840 177.291 175.510 -0.099 0.000 1.030 40 N CA 1.879 54.867 53.050 -0.103 0.000 0.856 40 N CB -0.703 37.753 38.487 -0.051 0.000 1.023 40 N HN 0.564 nan 8.380 nan 0.000 0.424 41 A N 0.974 123.744 122.820 -0.083 0.000 1.865 41 A HA -0.070 4.250 4.320 0.000 0.000 0.217 41 A C 2.412 179.950 177.584 -0.076 0.000 1.191 41 A CA 2.472 54.480 52.037 -0.049 0.000 0.623 41 A CB -1.171 17.828 19.000 -0.002 0.000 0.826 41 A HN 0.353 nan 8.150 nan 0.000 0.444 42 A N -0.534 122.190 122.820 -0.160 0.000 1.873 42 A HA -0.249 4.071 4.320 0.000 0.000 0.218 42 A C 2.146 179.640 177.584 -0.150 0.000 1.193 42 A CA 2.305 54.223 52.037 -0.199 0.000 0.629 42 A CB -0.594 18.053 19.000 -0.588 0.000 0.826 42 A HN 0.546 nan 8.150 nan 0.000 0.447 43 K N -0.675 119.619 120.400 -0.176 0.000 2.020 43 K HA -0.153 4.167 4.320 0.000 0.000 0.212 43 K C 2.511 179.074 176.600 -0.061 0.000 1.050 43 K CA 1.523 57.745 56.287 -0.108 0.000 0.929 43 K CB -0.306 32.133 32.500 -0.102 0.000 0.714 43 K HN 0.427 nan 8.250 nan 0.000 0.443 44 S N 0.593 116.260 115.700 -0.056 0.000 2.369 44 S HA -0.220 4.250 4.470 0.000 0.000 0.225 44 S C 1.749 176.337 174.600 -0.021 0.000 1.043 44 S CA 1.578 59.758 58.200 -0.033 0.000 1.074 44 S CB -0.256 62.927 63.200 -0.029 0.000 0.962 44 S HN 0.295 nan 8.310 nan 0.000 0.433 45 E N 0.274 120.464 120.200 -0.018 0.000 2.085 45 E HA -0.159 4.191 4.350 0.000 0.000 0.194 45 E C 2.113 178.722 176.600 0.015 0.000 0.994 45 E CA 1.035 57.438 56.400 0.005 0.000 0.801 45 E CB -0.455 29.254 29.700 0.014 0.000 0.743 45 E HN 0.422 nan 8.360 nan 0.000 0.453 46 L N 1.739 122.965 121.223 0.005 0.000 2.083 46 L HA -0.164 4.176 4.340 0.000 0.000 0.209 46 L C 1.503 178.365 176.870 -0.013 0.000 1.083 46 L CA 1.898 56.739 54.840 0.002 0.000 0.752 46 L CB -0.440 41.615 42.059 -0.006 0.000 0.899 46 L HN -0.092 nan 8.230 nan 0.000 0.433 47 D N -0.468 119.924 120.400 -0.014 0.000 2.117 47 D HA -0.221 4.419 4.640 0.000 0.000 0.197 47 D C 2.158 178.451 176.300 -0.012 0.000 0.987 47 D CA 1.518 55.509 54.000 -0.014 0.000 0.829 47 D CB -0.092 40.699 40.800 -0.015 0.000 0.961 47 D HN 0.417 nan 8.370 nan 0.000 0.460 48 K N 0.397 120.792 120.400 -0.009 0.000 2.148 48 K HA -0.040 4.280 4.320 0.000 0.000 0.204 48 K C 1.864 178.459 176.600 -0.009 0.000 1.050 48 K CA 1.277 57.560 56.287 -0.006 0.000 0.942 48 K CB -0.008 32.491 32.500 -0.001 0.000 0.724 48 K HN 0.060 nan 8.250 nan 0.000 0.446 49 A N 1.075 123.887 122.820 -0.013 0.000 1.898 49 A HA -0.010 4.310 4.320 0.000 0.000 0.214 49 A C 1.959 179.513 177.584 -0.050 0.000 1.183 49 A CA 0.868 52.885 52.037 -0.034 0.000 0.622 49 A CB -0.179 18.786 19.000 -0.059 0.000 0.824 49 A HN 0.302 nan 8.150 nan 0.000 0.444 50 I N -0.859 119.685 120.570 -0.043 0.000 3.030 50 I HA 0.104 4.274 4.170 0.000 0.000 0.270 50 I C 1.533 177.638 176.117 -0.021 0.000 1.211 50 I CA 1.188 62.466 61.300 -0.036 0.000 1.479 50 I CB -1.416 36.567 38.000 -0.029 0.000 1.105 50 I HN 0.492 nan 8.210 nan 0.000 0.447 51 G N 3.494 112.283 108.800 -0.018 0.000 2.368 51 G HA2 -0.253 3.707 3.960 0.000 0.000 0.290 51 G HA3 -0.253 3.707 3.960 0.000 0.000 0.290 51 G C 0.225 175.120 174.900 -0.010 0.000 1.098 51 G CA 0.549 45.642 45.100 -0.012 0.000 1.073 51 G HN 0.698 nan 8.290 nan 0.000 0.511 52 R N -2.041 118.453 120.500 -0.010 0.000 3.012 52 R HA 0.295 4.635 4.340 0.000 0.000 0.287 52 R C -1.402 174.893 176.300 -0.008 0.000 0.990 52 R CA -0.757 55.339 56.100 -0.008 0.000 0.839 52 R CB -0.117 30.179 30.300 -0.006 0.000 1.317 52 R HN 0.105 nan 8.270 nan 0.000 0.518 53 N N 0.800 119.496 118.700 -0.007 0.000 2.415 53 N HA 0.132 4.872 4.740 0.000 0.000 0.246 53 N C 0.389 175.895 175.510 -0.006 0.000 1.078 53 N CA 0.026 53.072 53.050 -0.008 0.000 0.942 53 N CB 1.794 40.277 38.487 -0.007 0.000 1.140 53 N HN 0.737 nan 8.380 nan 0.000 0.501 54 T N -0.982 113.567 114.554 -0.007 0.000 3.010 54 T HA 0.051 4.401 4.350 0.000 0.000 0.252 54 T C 0.784 175.482 174.700 -0.003 0.000 1.047 54 T CA 0.081 62.179 62.100 -0.004 0.000 1.140 54 T CB -0.194 68.672 68.868 -0.003 0.000 0.885 54 T HN 0.473 nan 8.240 nan 0.000 0.464 55 N N 1.018 119.712 118.700 -0.009 0.000 2.780 55 N HA -0.103 4.637 4.740 0.000 0.000 0.247 55 N C 0.761 176.267 175.510 -0.007 0.000 1.076 55 N CA 1.301 54.345 53.050 -0.010 0.000 0.688 55 N CB -1.609 36.875 38.487 -0.005 0.000 0.957 55 N HN 1.120 nan 8.380 nan 0.000 0.551 56 G N -1.708 107.085 108.800 -0.012 0.000 2.233 56 G HA2 -0.231 3.729 3.960 0.000 0.000 0.270 56 G HA3 -0.231 3.729 3.960 0.000 0.000 0.270 56 G C -0.076 174.836 174.900 0.020 0.000 1.011 56 G CA 0.640 45.737 45.100 -0.005 0.000 0.762 56 G HN 0.966 nan 8.290 nan 0.000 0.511 57 V N 1.297 121.222 119.914 0.018 0.000 2.686 57 V HA 0.776 4.896 4.120 0.000 0.000 0.306 57 V C 0.417 176.526 176.094 0.024 0.000 1.065 57 V CA -0.547 61.770 62.300 0.029 0.000 0.894 57 V CB 1.988 33.827 31.823 0.025 0.000 1.004 57 V HN 0.691 nan 8.190 nan 0.000 0.424 58 I N 0.998 121.588 120.570 0.033 0.000 3.108 58 I HA 0.891 5.061 4.170 0.000 0.000 0.312 58 I C 0.103 176.236 176.117 0.028 0.000 1.095 58 I CA -0.590 60.726 61.300 0.026 0.000 1.000 58 I CB 2.672 40.687 38.000 0.025 0.000 1.229 58 I HN 0.677 nan 8.210 nan 0.000 0.454 59 T N -0.453 114.114 114.554 0.022 0.000 2.927 59 T HA 0.289 4.639 4.350 0.000 0.000 0.281 59 T C 0.858 175.574 174.700 0.028 0.000 0.998 59 T CA -0.221 61.892 62.100 0.022 0.000 1.019 59 T CB 1.868 70.745 68.868 0.015 0.000 1.061 59 T HN 0.949 nan 8.240 nan 0.000 0.518 60 K N 0.900 121.315 120.400 0.026 0.000 2.044 60 K HA -0.225 4.095 4.320 0.000 0.000 0.210 60 K C 1.693 178.315 176.600 0.036 0.000 1.049 60 K CA 2.232 58.537 56.287 0.030 0.000 0.927 60 K CB -0.672 31.840 32.500 0.021 0.000 0.713 60 K HN 0.678 nan 8.250 nan 0.000 0.443 61 D N 0.594 121.010 120.400 0.027 0.000 2.126 61 D HA -0.201 4.439 4.640 0.000 0.000 0.190 61 D C 1.834 178.155 176.300 0.036 0.000 1.001 61 D CA 1.978 55.995 54.000 0.027 0.000 0.841 61 D CB -0.059 40.751 40.800 0.016 0.000 0.949 61 D HN 0.539 nan 8.370 nan 0.000 0.446 62 E N 0.834 121.052 120.200 0.029 0.000 2.072 62 E HA -0.110 4.240 4.350 0.000 0.000 0.191 62 E C 2.218 178.842 176.600 0.040 0.000 0.985 62 E CA 0.804 57.218 56.400 0.024 0.000 0.801 62 E CB -0.088 29.618 29.700 0.011 0.000 0.750 62 E HN 0.187 nan 8.360 nan 0.000 0.452 63 A N 1.872 124.724 122.820 0.053 0.000 1.883 63 A HA -0.268 4.052 4.320 0.000 0.000 0.217 63 A C 1.986 179.651 177.584 0.134 0.000 1.186 63 A CA 1.722 53.807 52.037 0.079 0.000 0.624 63 A CB -0.534 18.509 19.000 0.072 0.000 0.822 63 A HN 0.168 nan 8.150 nan 0.000 0.444 64 E N -0.668 119.614 120.200 0.137 0.000 2.204 64 E HA -0.183 4.167 4.350 0.000 0.000 0.195 64 E C 2.029 178.754 176.600 0.207 0.000 0.990 64 E CA 1.178 57.711 56.400 0.222 0.000 0.821 64 E CB -0.070 29.719 29.700 0.149 0.000 0.750 64 E HN 0.659 nan 8.360 nan 0.000 0.477 65 K N 0.866 121.341 120.400 0.124 0.000 2.001 65 K HA -0.147 4.173 4.320 0.000 0.000 0.208 65 K C 2.060 178.738 176.600 0.130 0.000 1.048 65 K CA 0.993 57.338 56.287 0.097 0.000 0.932 65 K CB -0.055 32.472 32.500 0.044 0.000 0.715 65 K HN 0.078 nan 8.250 nan 0.000 0.437 66 L N 0.325 121.616 121.223 0.112 0.000 2.043 66 L HA -0.213 4.127 4.340 0.000 0.000 0.212 66 L C 2.506 179.561 176.870 0.309 0.000 1.075 66 L CA 1.092 55.997 54.840 0.108 0.000 0.752 66 L CB -0.736 41.293 42.059 -0.050 0.000 0.891 66 L HN 0.190 nan 8.230 nan 0.000 0.432 67 F N 1.942 122.014 119.950 0.202 0.000 2.087 67 F HA -0.283 4.244 4.527 0.000 0.000 0.299 67 F C 2.473 178.464 175.800 0.319 0.000 1.100 67 F CA 1.684 59.854 58.000 0.283 0.000 1.226 67 F CB -0.666 38.486 39.000 0.254 0.000 0.983 67 F HN 0.158 nan 8.300 nan 0.000 0.479 68 N N 0.336 119.210 118.700 0.290 0.000 2.104 68 N HA -0.200 4.540 4.740 0.000 0.000 0.190 68 N C 1.886 177.487 175.510 0.152 0.000 1.024 68 N CA 1.617 54.787 53.050 0.199 0.000 0.853 68 N CB -0.617 37.929 38.487 0.100 0.000 1.008 68 N HN 0.529 nan 8.380 nan 0.000 0.424 69 Q N 0.108 119.995 119.800 0.146 0.000 2.172 69 Q HA -0.064 4.276 4.340 0.000 0.000 0.200 69 Q C 0.971 177.049 176.000 0.130 0.000 0.964 69 Q CA 0.876 56.746 55.803 0.111 0.000 0.855 69 Q CB 0.125 28.918 28.738 0.091 0.000 0.918 69 Q HN 0.298 nan 8.270 nan 0.000 0.444 70 D N -0.409 120.116 120.400 0.207 0.000 2.123 70 D HA -0.096 4.544 4.640 0.000 0.000 0.200 70 D C 1.900 178.330 176.300 0.217 0.000 0.976 70 D CA 0.775 54.921 54.000 0.244 0.000 0.831 70 D CB 0.035 41.096 40.800 0.436 0.000 0.974 70 D HN 0.020 nan 8.370 nan 0.000 0.469 71 V N 0.931 120.916 119.914 0.118 0.000 2.307 71 V HA -0.211 3.909 4.120 0.000 0.000 0.245 71 V C 2.083 178.171 176.094 -0.010 0.000 1.045 71 V CA 1.705 63.963 62.300 -0.070 0.000 1.024 71 V CB -0.436 31.052 31.823 -0.560 0.000 0.651 71 V HN 0.078 nan 8.190 nan 0.000 0.449 72 D N 0.305 120.727 120.400 0.037 0.000 2.123 72 D HA -0.176 4.464 4.640 0.000 0.000 0.196 72 D C 2.121 178.428 176.300 0.013 0.000 0.992 72 D CA 1.664 55.684 54.000 0.034 0.000 0.833 72 D CB -0.164 40.667 40.800 0.053 0.000 0.954 72 D HN 0.376 nan 8.370 nan 0.000 0.455 73 A N 0.365 123.200 122.820 0.025 0.000 1.902 73 A HA 0.027 4.347 4.320 0.000 0.000 0.217 73 A C 2.344 179.918 177.584 -0.017 0.000 1.181 73 A CA 2.250 54.290 52.037 0.005 0.000 0.623 73 A CB -1.022 17.987 19.000 0.016 0.000 0.818 73 A HN 0.308 nan 8.150 nan 0.000 0.443 74 A N -0.245 122.576 122.820 0.001 0.000 1.851 74 A HA -0.056 4.264 4.320 0.000 0.000 0.216 74 A C 2.236 179.789 177.584 -0.052 0.000 1.195 74 A CA 2.121 54.155 52.037 -0.005 0.000 0.622 74 A CB -1.244 17.805 19.000 0.082 0.000 0.831 74 A HN 0.541 nan 8.150 nan 0.000 0.444 75 V N -0.054 119.821 119.914 -0.064 0.000 2.282 75 V HA -0.330 3.790 4.120 0.000 0.000 0.249 75 V C 2.599 178.599 176.094 -0.157 0.000 1.057 75 V CA 2.431 64.650 62.300 -0.134 0.000 1.032 75 V CB -1.008 30.756 31.823 -0.097 0.000 0.645 75 V HN 0.520 nan 8.190 nan 0.000 0.447 76 R N 0.215 120.659 120.500 -0.092 0.000 2.080 76 R HA -0.152 4.188 4.340 0.000 0.000 0.236 76 R C 2.550 178.796 176.300 -0.090 0.000 1.137 76 R CA 1.775 57.825 56.100 -0.083 0.000 0.943 76 R CB -1.032 29.240 30.300 -0.047 0.000 0.846 76 R HN 0.617 nan 8.270 nan 0.000 0.431 77 G N 1.184 109.937 108.800 -0.077 0.000 2.491 77 G HA2 -0.285 3.675 3.960 0.000 0.000 0.218 77 G HA3 -0.285 3.675 3.960 0.000 0.000 0.218 77 G C 1.444 176.288 174.900 -0.093 0.000 1.180 77 G CA 1.074 46.131 45.100 -0.072 0.000 0.774 77 G HN 0.227 nan 8.290 nan 0.000 0.562 78 I N 0.587 121.080 120.570 -0.129 0.000 2.151 78 I HA -0.201 3.969 4.170 0.000 0.000 0.243 78 I C 2.663 178.672 176.117 -0.180 0.000 1.080 78 I CA 0.954 62.157 61.300 -0.163 0.000 1.339 78 I CB -0.306 37.530 38.000 -0.273 0.000 1.039 78 I HN 0.139 nan 8.210 nan 0.000 0.409 79 L N 0.576 121.665 121.223 -0.223 0.000 2.353 79 L HA -0.157 4.183 4.340 0.000 0.000 0.220 79 L C 1.662 178.481 176.870 -0.084 0.000 1.133 79 L CA 1.072 55.811 54.840 -0.168 0.000 0.798 79 L CB -0.505 41.459 42.059 -0.159 0.000 0.922 79 L HN 0.419 nan 8.230 nan 0.000 0.445 80 R N -1.405 119.053 120.500 -0.069 0.000 2.700 80 R HA 0.244 4.584 4.340 0.000 0.000 0.399 80 R C 0.009 176.289 176.300 -0.032 0.000 1.115 80 R CA -0.243 55.832 56.100 -0.042 0.000 1.058 80 R CB -0.177 30.102 30.300 -0.036 0.000 1.389 80 R HN -0.004 nan 8.270 nan 0.000 0.582 81 N N 0.750 119.430 118.700 -0.033 0.000 2.354 81 N HA 0.264 5.004 4.740 0.000 0.000 0.287 81 N C 0.099 175.605 175.510 -0.007 0.000 1.016 81 N CA -0.177 52.860 53.050 -0.021 0.000 0.871 81 N CB 2.163 40.634 38.487 -0.027 0.000 1.299 81 N HN 0.221 nan 8.380 nan 0.000 0.482 82 A N 3.569 126.389 122.820 -0.000 0.000 2.168 82 A HA -0.001 4.319 4.320 0.000 0.000 0.215 82 A C 1.563 179.156 177.584 0.015 0.000 1.152 82 A CA 1.037 53.079 52.037 0.008 0.000 0.716 82 A CB 0.023 19.027 19.000 0.006 0.000 0.794 82 A HN 0.712 nan 8.150 nan 0.000 0.465 83 K N -0.924 119.485 120.400 0.015 0.000 2.352 83 K HA 0.279 4.599 4.320 0.000 0.000 0.194 83 K C 1.145 177.764 176.600 0.033 0.000 1.038 83 K CA 0.323 56.624 56.287 0.023 0.000 1.023 83 K CB 0.154 32.667 32.500 0.022 0.000 0.840 83 K HN 0.475 nan 8.250 nan 0.000 0.519 84 L N 0.124 121.366 121.223 0.030 0.000 2.388 84 L HA 0.109 4.449 4.340 0.000 0.000 0.209 84 L C 2.330 179.255 176.870 0.093 0.000 1.061 84 L CA 0.180 55.052 54.840 0.054 0.000 0.834 84 L CB -0.280 41.795 42.059 0.026 0.000 1.029 84 L HN -0.046 nan 8.230 nan 0.000 0.473 85 K N 1.000 121.433 120.400 0.056 0.000 2.052 85 K HA -0.214 4.106 4.320 0.000 0.000 0.215 85 K C -0.521 176.159 176.600 0.132 0.000 1.053 85 K CA 2.204 58.538 56.287 0.078 0.000 0.934 85 K CB -0.883 31.637 32.500 0.033 0.000 0.717 85 K HN 0.177 nan 8.250 nan 0.000 0.450 86 P HA -0.130 nan 4.420 nan 0.000 0.215 86 P C 1.637 178.998 177.300 0.101 0.000 1.157 86 P CA 1.083 64.234 63.100 0.084 0.000 0.868 86 P CB -0.082 31.651 31.700 0.054 0.000 0.788 87 V N -0.777 119.202 119.914 0.108 0.000 2.231 87 V HA -0.309 3.811 4.120 0.000 0.000 0.248 87 V C 2.435 178.608 176.094 0.132 0.000 1.054 87 V CA 2.095 64.462 62.300 0.112 0.000 1.015 87 V CB -1.652 30.237 31.823 0.111 0.000 0.638 87 V HN -0.025 nan 8.190 nan 0.000 0.444 88 Y N 1.413 121.744 120.300 0.052 0.000 2.062 88 Y HA -0.375 4.174 4.550 -0.001 0.000 0.273 88 Y C 2.485 178.415 175.900 0.049 0.000 1.206 88 Y CA 2.384 60.513 58.100 0.049 0.000 1.125 88 Y CB -0.595 37.883 38.460 0.031 0.000 0.951 88 Y HN 0.344 nan 8.280 nan 0.000 0.501 89 D N -0.850 119.637 120.400 0.146 0.000 2.104 89 D HA -0.193 4.447 4.640 0.000 0.000 0.194 89 D C 2.467 178.773 176.300 0.009 0.000 0.994 89 D CA 1.974 56.023 54.000 0.082 0.000 0.830 89 D CB -0.602 40.270 40.800 0.121 0.000 0.959 89 D HN 0.529 nan 8.370 nan 0.000 0.452 90 S N -0.187 115.530 115.700 0.028 0.000 2.428 90 S HA -0.052 4.418 4.470 0.000 0.000 0.230 90 S C 1.256 175.878 174.600 0.036 0.000 1.014 90 S CA 0.102 58.322 58.200 0.034 0.000 0.957 90 S CB -0.407 62.823 63.200 0.051 0.000 0.784 90 S HN 0.131 nan 8.310 nan 0.000 0.499 91 L N 2.695 123.917 121.223 -0.001 0.000 2.464 91 L HA 0.325 4.665 4.340 0.000 0.000 0.264 91 L C 0.481 177.299 176.870 -0.087 0.000 1.199 91 L CA -0.626 54.211 54.840 -0.006 0.000 0.818 91 L CB 0.168 42.197 42.059 -0.050 0.000 1.102 91 L HN 0.391 nan 8.230 nan 0.000 0.473 92 D N 0.520 120.878 120.400 -0.069 0.000 2.411 92 D HA 0.297 4.937 4.640 0.000 0.000 0.251 92 D C 0.901 177.114 176.300 -0.145 0.000 1.201 92 D CA -0.090 53.854 54.000 -0.093 0.000 0.996 92 D CB 0.860 41.611 40.800 -0.082 0.000 1.101 92 D HN 0.524 nan 8.370 nan 0.000 0.504 93 A N -0.010 122.748 122.820 -0.103 0.000 1.940 93 A HA -0.136 4.184 4.320 0.000 0.000 0.219 93 A C 2.123 179.652 177.584 -0.091 0.000 1.176 93 A CA 1.568 53.560 52.037 -0.075 0.000 0.631 93 A CB -1.030 17.969 19.000 -0.002 0.000 0.814 93 A HN 0.420 nan 8.150 nan 0.000 0.446 94 V N -0.266 119.536 119.914 -0.187 0.000 2.488 94 V HA -0.192 3.928 4.120 0.000 0.000 0.246 94 V C 2.520 178.328 176.094 -0.477 0.000 1.046 94 V CA 1.986 64.047 62.300 -0.397 0.000 1.053 94 V CB -0.782 30.675 31.823 -0.610 0.000 0.679 94 V HN 0.534 nan 8.190 nan 0.000 0.458 95 R N -0.119 120.150 120.500 -0.385 0.000 2.148 95 R HA -0.054 4.286 4.340 0.000 0.000 0.223 95 R C 2.474 178.632 176.300 -0.236 0.000 1.088 95 R CA 0.922 56.799 56.100 -0.371 0.000 0.985 95 R CB -0.288 29.869 30.300 -0.238 0.000 0.880 95 R HN 0.404 nan 8.270 nan 0.000 0.451 96 R N 0.820 121.192 120.500 -0.212 0.000 2.073 96 R HA -0.065 4.275 4.340 0.000 0.000 0.234 96 R C 2.363 178.657 176.300 -0.011 0.000 1.134 96 R CA 1.557 57.543 56.100 -0.190 0.000 0.952 96 R CB -0.477 29.588 30.300 -0.393 0.000 0.850 96 R HN 0.212 nan 8.270 nan 0.000 0.433 97 A N 0.948 123.747 122.820 -0.034 0.000 1.986 97 A HA -0.191 4.129 4.320 0.000 0.000 0.220 97 A C 2.097 179.654 177.584 -0.044 0.000 1.171 97 A CA 1.469 53.523 52.037 0.028 0.000 0.640 97 A CB -0.688 18.427 19.000 0.190 0.000 0.811 97 A HN 0.235 nan 8.150 nan 0.000 0.451 98 L N -1.507 119.599 121.223 -0.193 0.000 2.093 98 L HA -0.152 4.188 4.340 0.000 0.000 0.208 98 L C 2.458 179.307 176.870 -0.034 0.000 1.085 98 L CA 0.594 55.279 54.840 -0.258 0.000 0.755 98 L CB -0.615 40.953 42.059 -0.818 0.000 0.904 98 L HN 0.288 nan 8.230 nan 0.000 0.435 99 L N 0.152 121.415 121.223 0.067 0.000 2.012 99 L HA -0.216 4.124 4.340 0.000 0.000 0.210 99 L C 2.402 179.322 176.870 0.083 0.000 1.073 99 L CA 1.762 56.687 54.840 0.141 0.000 0.748 99 L CB -0.545 41.659 42.059 0.242 0.000 0.891 99 L HN 0.116 nan 8.230 nan 0.000 0.431 100 I N -0.883 119.744 120.570 0.094 0.000 2.091 100 I HA -0.385 3.785 4.170 0.000 0.000 0.239 100 I C 2.382 178.540 176.117 0.067 0.000 1.061 100 I CA 1.610 62.948 61.300 0.064 0.000 1.317 100 I CB -0.683 37.340 38.000 0.039 0.000 1.031 100 I HN 0.413 nan 8.210 nan 0.000 0.401 101 N N 1.317 120.036 118.700 0.033 0.000 2.064 101 N HA -0.266 4.474 4.740 0.000 0.000 0.200 101 N C 1.928 177.523 175.510 0.141 0.000 1.028 101 N CA 2.217 55.306 53.050 0.065 0.000 0.880 101 N CB -0.279 38.247 38.487 0.065 0.000 1.062 101 N HN 0.271 nan 8.380 nan 0.000 0.454 102 M N -0.008 119.621 119.600 0.049 0.000 2.065 102 M HA -0.179 4.301 4.480 0.000 0.000 0.259 102 M C 2.322 178.574 176.300 -0.080 0.000 1.071 102 M CA 1.398 56.640 55.300 -0.098 0.000 1.109 102 M CB -0.491 31.969 32.600 -0.233 0.000 1.313 102 M HN -0.013 nan 8.290 nan 0.000 0.408 103 V N 0.177 120.067 119.914 -0.040 0.000 2.282 103 V HA -0.309 3.811 4.120 0.000 0.000 0.249 103 V C 2.125 178.219 176.094 -0.001 0.000 1.057 103 V CA 2.161 64.436 62.300 -0.042 0.000 1.032 103 V CB -0.843 30.962 31.823 -0.030 0.000 0.645 103 V HN 0.363 nan 8.190 nan 0.000 0.447 104 F N 0.454 120.376 119.950 -0.048 0.000 2.043 104 F HA -0.313 4.214 4.527 -0.000 0.000 0.297 104 F C 2.674 178.475 175.800 0.003 0.000 1.121 104 F CA 2.618 60.612 58.000 -0.010 0.000 1.199 104 F CB -0.336 38.677 39.000 0.022 0.000 0.968 104 F HN 0.111 nan 8.300 nan 0.000 0.478 105 Q N -0.226 119.717 119.800 0.238 0.000 2.046 105 Q HA -0.203 4.137 4.340 0.000 0.000 0.200 105 Q C 1.986 178.001 176.000 0.025 0.000 0.975 105 Q CA 1.969 57.875 55.803 0.171 0.000 0.836 105 Q CB -0.106 28.771 28.738 0.233 0.000 0.896 105 Q HN 0.645 nan 8.270 nan 0.000 0.428 106 M N -2.424 117.148 119.600 -0.048 0.000 2.306 106 M HA 0.358 4.838 4.480 0.000 0.000 0.292 106 M C 0.037 176.285 176.300 -0.088 0.000 1.018 106 M CA 0.687 55.945 55.300 -0.071 0.000 1.007 106 M CB 1.585 34.125 32.600 -0.100 0.000 1.510 106 M HN 0.099 nan 8.290 nan 0.000 0.537 107 G N 2.494 111.230 108.800 -0.106 0.000 2.788 107 G HA2 -0.195 3.765 3.960 0.000 0.000 0.686 107 G HA3 -0.195 3.765 3.960 0.000 0.000 0.686 107 G C -0.096 174.748 174.900 -0.093 0.000 1.147 107 G CA 0.035 45.076 45.100 -0.098 0.000 0.755 107 G HN 0.668 nan 8.290 nan 0.000 0.634 108 E N 0.281 120.433 120.200 -0.080 0.000 2.051 108 E HA -0.174 4.176 4.350 0.000 0.000 0.192 108 E C 2.208 178.773 176.600 -0.058 0.000 0.991 108 E CA 2.159 58.516 56.400 -0.071 0.000 0.799 108 E CB -0.384 29.281 29.700 -0.059 0.000 0.748 108 E HN 0.620 nan 8.360 nan 0.000 0.449 109 T N 0.362 114.890 114.554 -0.043 0.000 2.720 109 T HA -0.109 4.241 4.350 0.000 0.000 0.268 109 T C 1.904 176.601 174.700 -0.006 0.000 1.037 109 T CA 1.270 63.358 62.100 -0.020 0.000 1.144 109 T CB -0.817 68.040 68.868 -0.018 0.000 0.864 109 T HN 0.449 nan 8.240 nan 0.000 0.444 110 G N 1.264 110.050 108.800 -0.023 0.000 2.459 110 G HA2 -0.187 3.773 3.960 0.000 0.000 0.217 110 G HA3 -0.187 3.773 3.960 0.000 0.000 0.217 110 G C 1.693 176.583 174.900 -0.017 0.000 1.183 110 G CA 0.979 46.080 45.100 0.002 0.000 0.776 110 G HN 0.457 nan 8.290 nan 0.000 0.552 111 V N 1.566 121.385 119.914 -0.158 0.000 2.427 111 V HA -0.033 4.087 4.120 0.000 0.000 0.248 111 V C 3.220 179.258 176.094 -0.095 0.000 1.051 111 V CA 1.612 63.718 62.300 -0.324 0.000 1.048 111 V CB -0.707 30.915 31.823 -0.335 0.000 0.666 111 V HN 0.461 nan 8.190 nan 0.000 0.456 112 A N 0.561 123.369 122.820 -0.020 0.000 2.272 112 A HA -0.024 4.296 4.320 0.000 0.000 0.213 112 A C 2.102 179.746 177.584 0.099 0.000 1.183 112 A CA 1.396 53.451 52.037 0.030 0.000 0.719 112 A CB -0.744 18.265 19.000 0.014 0.000 0.771 112 A HN 0.563 nan 8.150 nan 0.000 0.484 113 G N -2.240 106.673 108.800 0.188 0.000 3.042 113 G HA2 0.236 4.196 3.960 0.000 0.000 0.212 113 G HA3 0.236 4.196 3.960 0.000 0.000 0.212 113 G C 0.311 175.363 174.900 0.253 0.000 1.166 113 G CA -0.122 45.099 45.100 0.201 0.000 0.767 113 G HN 0.360 nan 8.290 nan 0.000 0.546 114 F N 1.982 121.913 119.950 -0.032 0.000 2.843 114 F HA 0.221 4.747 4.527 -0.001 0.000 0.290 114 F C 2.108 177.889 175.800 -0.032 0.000 1.221 114 F CA -0.704 57.275 58.000 -0.034 0.000 1.413 114 F CB -0.791 38.173 39.000 -0.060 0.000 1.019 114 F HN -0.058 nan 8.300 nan 0.000 0.512 115 T N 0.239 114.855 114.554 0.103 0.000 2.567 115 T HA -0.343 4.007 4.350 0.000 0.000 0.261 115 T C 2.046 176.762 174.700 0.028 0.000 1.123 115 T CA 2.287 64.417 62.100 0.050 0.000 1.166 115 T CB -0.183 68.696 68.868 0.019 0.000 0.860 115 T HN 0.366 nan 8.240 nan 0.000 0.436 116 N N 0.882 119.582 118.700 -0.001 0.000 2.069 116 N HA -0.061 4.679 4.740 0.000 0.000 0.191 116 N C 2.215 177.720 175.510 -0.007 0.000 1.031 116 N CA 1.371 54.412 53.050 -0.016 0.000 0.852 116 N CB -0.669 37.796 38.487 -0.037 0.000 1.018 116 N HN 0.321 nan 8.380 nan 0.000 0.423 117 S N 1.464 117.172 115.700 0.015 0.000 2.383 117 S HA -0.002 4.468 4.470 0.000 0.000 0.229 117 S C 2.200 176.806 174.600 0.009 0.000 1.030 117 S CA 0.702 58.919 58.200 0.028 0.000 1.002 117 S CB -0.271 63.011 63.200 0.135 0.000 0.829 117 S HN 0.248 nan 8.310 nan 0.000 0.467 118 L N 0.886 122.136 121.223 0.044 0.000 2.093 118 L HA -0.042 4.298 4.340 0.000 0.000 0.208 118 L C 2.743 179.619 176.870 0.009 0.000 1.085 118 L CA 1.125 55.982 54.840 0.029 0.000 0.755 118 L CB -0.447 41.643 42.059 0.051 0.000 0.904 118 L HN 0.244 nan 8.230 nan 0.000 0.435 119 R N 0.469 120.970 120.500 0.000 0.000 2.066 119 R HA -0.143 4.197 4.340 0.000 0.000 0.232 119 R C 2.340 178.615 176.300 -0.042 0.000 1.131 119 R CA 1.428 57.518 56.100 -0.016 0.000 0.955 119 R CB -0.205 30.085 30.300 -0.017 0.000 0.851 119 R HN 0.214 nan 8.270 nan 0.000 0.432 120 M N 0.838 120.408 119.600 -0.050 0.000 2.082 120 M HA -0.248 4.232 4.480 0.000 0.000 0.258 120 M C 2.309 178.544 176.300 -0.108 0.000 1.069 120 M CA 1.831 57.081 55.300 -0.083 0.000 1.102 120 M CB -0.325 32.232 32.600 -0.071 0.000 1.336 120 M HN 0.201 nan 8.290 nan 0.000 0.404 121 L N -0.598 120.593 121.223 -0.054 0.000 1.990 121 L HA -0.330 4.010 4.340 0.000 0.000 0.213 121 L C 2.566 179.434 176.870 -0.004 0.000 1.072 121 L CA 1.695 56.544 54.840 0.016 0.000 0.755 121 L CB -0.742 41.338 42.059 0.034 0.000 0.889 121 L HN 0.398 nan 8.230 nan 0.000 0.432 122 Q N -0.441 119.354 119.800 -0.008 0.000 2.112 122 Q HA -0.287 4.053 4.340 0.000 0.000 0.206 122 Q C 2.101 178.061 176.000 -0.067 0.000 0.987 122 Q CA 1.879 57.676 55.803 -0.009 0.000 0.858 122 Q CB -0.041 28.695 28.738 -0.005 0.000 0.905 122 Q HN 0.571 nan 8.270 nan 0.000 0.420 123 Q N -0.061 119.668 119.800 -0.119 0.000 2.482 123 Q HA 0.001 4.341 4.340 0.000 0.000 0.209 123 Q C -0.355 175.463 176.000 -0.303 0.000 0.961 123 Q CA 0.286 55.990 55.803 -0.165 0.000 0.945 123 Q CB 0.325 28.980 28.738 -0.138 0.000 1.012 123 Q HN 0.152 nan 8.270 nan 0.000 0.515 124 K N 0.320 120.444 120.400 -0.460 0.000 3.218 124 K HA -0.167 4.153 4.320 0.000 0.000 0.276 124 K C -0.786 174.989 176.600 -1.375 0.000 1.173 124 K CA 0.315 55.929 56.287 -1.123 0.000 0.812 124 K CB -1.152 30.913 32.500 -0.725 0.000 1.275 124 K HN 0.140 nan 8.250 nan 0.000 0.504 125 R N 0.366 120.389 120.500 -0.795 0.000 3.070 125 R HA 0.146 4.486 4.340 0.000 0.000 0.252 125 R C 0.730 176.863 176.300 -0.279 0.000 1.370 125 R CA -0.350 55.445 56.100 -0.509 0.000 1.482 125 R CB -0.252 29.889 30.300 -0.265 0.000 1.220 125 R HN 0.274 nan 8.270 nan 0.000 0.622 126 W N 0.703 122.004 121.300 0.001 0.000 2.298 126 W HA -0.259 4.401 4.660 0.001 0.000 0.328 126 W C 1.110 177.635 176.519 0.011 0.000 1.259 126 W CA 0.952 58.307 57.345 0.018 0.000 1.251 126 W CB -0.246 29.243 29.460 0.049 0.000 1.161 126 W HN 0.349 nan 8.180 nan 0.000 0.466 127 D N 0.141 120.660 120.400 0.199 0.000 2.123 127 D HA -0.163 4.477 4.640 0.000 0.000 0.196 127 D C 1.741 178.076 176.300 0.059 0.000 0.992 127 D CA 1.793 55.862 54.000 0.115 0.000 0.833 127 D CB -0.691 40.160 40.800 0.086 0.000 0.954 127 D HN 0.295 nan 8.370 nan 0.000 0.455 128 E N 0.451 120.663 120.200 0.020 0.000 2.007 128 E HA -0.117 4.233 4.350 0.000 0.000 0.194 128 E C 2.163 178.761 176.600 -0.004 0.000 0.999 128 E CA 1.213 57.608 56.400 -0.009 0.000 0.811 128 E CB -0.204 29.472 29.700 -0.040 0.000 0.762 128 E HN 0.217 nan 8.360 nan 0.000 0.450 129 A N 0.995 123.813 122.820 -0.003 0.000 1.997 129 A HA -0.249 4.071 4.320 0.000 0.000 0.221 129 A C 2.287 179.872 177.584 0.002 0.000 1.172 129 A CA 2.039 54.067 52.037 -0.015 0.000 0.645 129 A CB -0.765 18.214 19.000 -0.036 0.000 0.813 129 A HN 0.332 nan 8.150 nan 0.000 0.454 130 A N -0.913 121.938 122.820 0.051 0.000 1.930 130 A HA 0.137 4.457 4.320 0.000 0.000 0.215 130 A C 2.188 179.784 177.584 0.019 0.000 1.176 130 A CA 1.411 53.493 52.037 0.076 0.000 0.632 130 A CB -0.688 18.387 19.000 0.124 0.000 0.819 130 A HN 0.364 nan 8.150 nan 0.000 0.445 131 V N 0.944 120.858 119.914 -0.000 0.000 2.295 131 V HA -0.284 3.836 4.120 0.000 0.000 0.246 131 V C 2.407 178.461 176.094 -0.066 0.000 1.049 131 V CA 2.139 64.413 62.300 -0.044 0.000 1.024 131 V CB -0.990 30.814 31.823 -0.033 0.000 0.648 131 V HN 0.678 nan 8.190 nan 0.000 0.447 132 N N 0.037 118.713 118.700 -0.039 0.000 2.069 132 N HA -0.179 4.561 4.740 0.000 0.000 0.191 132 N C 1.927 177.422 175.510 -0.025 0.000 1.031 132 N CA 1.629 54.653 53.050 -0.044 0.000 0.852 132 N CB -0.119 38.349 38.487 -0.031 0.000 1.018 132 N HN 0.384 nan 8.380 nan 0.000 0.423 133 L N 0.950 122.203 121.223 0.051 0.000 2.013 133 L HA -0.197 4.143 4.340 0.000 0.000 0.212 133 L C 2.505 179.470 176.870 0.159 0.000 1.073 133 L CA 1.438 56.414 54.840 0.227 0.000 0.753 133 L CB -0.486 41.790 42.059 0.362 0.000 0.890 133 L HN 0.190 nan 8.230 nan 0.000 0.432 134 A N -0.672 122.054 122.820 -0.157 0.000 2.125 134 A HA -0.173 4.147 4.320 0.000 0.000 0.219 134 A C 1.582 178.843 177.584 -0.537 0.000 1.156 134 A CA 1.105 52.675 52.037 -0.778 0.000 0.671 134 A CB -0.358 18.058 19.000 -0.973 0.000 0.794 134 A HN 0.223 nan 8.150 nan 0.000 0.459 135 K N 1.316 121.593 120.400 -0.205 0.000 2.758 135 K HA 0.212 4.532 4.320 0.000 0.000 0.250 135 K C -0.458 176.124 176.600 -0.030 0.000 1.268 135 K CA 0.254 56.476 56.287 -0.108 0.000 1.228 135 K CB 0.029 32.470 32.500 -0.098 0.000 1.715 135 K HN 0.510 nan 8.250 nan 0.000 0.334 136 S N -1.718 114.034 115.700 0.087 0.000 2.588 136 S HA 0.323 4.793 4.470 0.000 0.000 0.275 136 S C 0.613 175.369 174.600 0.260 0.000 1.130 136 S CA -1.139 57.164 58.200 0.172 0.000 0.855 136 S CB 1.827 65.224 63.200 0.328 0.000 1.116 136 S HN 0.399 nan 8.310 nan 0.000 0.472 137 R N -0.150 120.489 120.500 0.232 0.000 2.120 137 R HA -0.117 4.223 4.340 0.000 0.000 0.234 137 R C 1.786 178.253 176.300 0.279 0.000 1.123 137 R CA 1.874 58.102 56.100 0.214 0.000 0.975 137 R CB -0.446 29.968 30.300 0.189 0.000 0.866 137 R HN 0.814 nan 8.270 nan 0.000 0.446 138 W N 0.753 122.177 121.300 0.206 0.000 2.317 138 W HA -0.306 4.355 4.660 0.001 0.000 0.318 138 W C 1.846 178.501 176.519 0.226 0.000 1.227 138 W CA 1.849 59.334 57.345 0.233 0.000 1.269 138 W CB -1.026 28.640 29.460 0.344 0.000 1.155 138 W HN 0.185 nan 8.180 nan 0.000 0.484 139 Y N 1.745 121.980 120.300 -0.108 0.000 2.163 139 Y HA -0.225 4.326 4.550 0.000 0.000 0.288 139 Y C 2.129 177.918 175.900 -0.185 0.000 1.136 139 Y CA 2.787 60.674 58.100 -0.355 0.000 1.147 139 Y CB -0.993 37.387 38.460 -0.133 0.000 0.987 139 Y HN 0.043 nan 8.280 nan 0.000 0.509 140 N N -0.476 118.260 118.700 0.060 0.000 2.309 140 N HA -0.152 4.588 4.740 0.000 0.000 0.182 140 N C 1.653 177.112 175.510 -0.085 0.000 1.018 140 N CA 1.060 54.089 53.050 -0.037 0.000 0.876 140 N CB -0.188 38.350 38.487 0.084 0.000 0.972 140 N HN 0.317 nan 8.380 nan 0.000 0.434 141 Q N 0.121 119.901 119.800 -0.035 0.000 2.096 141 Q HA 0.048 4.388 4.340 0.000 0.000 0.197 141 Q C 0.233 176.195 176.000 -0.062 0.000 0.964 141 Q CA 1.075 56.870 55.803 -0.014 0.000 0.838 141 Q CB 0.222 29.003 28.738 0.072 0.000 0.906 141 Q HN 0.414 nan 8.270 nan 0.000 0.444 142 T N -3.192 111.284 114.554 -0.130 0.000 3.585 142 T HA 0.358 4.708 4.350 0.000 0.000 0.252 142 T C -2.339 172.177 174.700 -0.306 0.000 1.382 142 T CA -1.649 60.363 62.100 -0.145 0.000 1.584 142 T CB 0.890 69.740 68.868 -0.029 0.000 0.892 142 T HN -0.025 nan 8.240 nan 0.000 0.671 143 P HA -0.226 nan 4.420 nan 0.000 0.214 143 P C 1.484 178.556 177.300 -0.379 0.000 1.172 143 P CA 1.542 64.324 63.100 -0.529 0.000 0.925 143 P CB 0.042 31.462 31.700 -0.466 0.000 0.793 144 N N -0.447 118.116 118.700 -0.229 0.000 2.094 144 N HA -0.200 4.540 4.740 0.000 0.000 0.191 144 N C 1.917 177.351 175.510 -0.127 0.000 1.023 144 N CA 1.250 54.207 53.050 -0.155 0.000 0.857 144 N CB -0.913 37.511 38.487 -0.106 0.000 1.013 144 N HN 0.238 nan 8.380 nan 0.000 0.426 145 R N 0.829 121.266 120.500 -0.104 0.000 2.082 145 R HA -0.044 4.296 4.340 0.000 0.000 0.228 145 R C 2.311 178.580 176.300 -0.051 0.000 1.140 145 R CA 1.649 57.742 56.100 -0.012 0.000 0.920 145 R CB -0.554 29.799 30.300 0.088 0.000 0.828 145 R HN 0.199 nan 8.270 nan 0.000 0.430 146 A N 1.497 124.128 122.820 -0.314 0.000 1.944 146 A HA -0.335 3.985 4.320 0.000 0.000 0.222 146 A C 1.997 179.529 177.584 -0.087 0.000 1.237 146 A CA 2.466 54.162 52.037 -0.568 0.000 0.668 146 A CB -0.759 17.594 19.000 -1.078 0.000 0.830 146 A HN 0.473 nan 8.150 nan 0.000 0.471 147 K N -0.876 119.475 120.400 -0.082 0.000 2.103 147 K HA -0.192 4.128 4.320 0.000 0.000 0.207 147 K C 2.263 178.873 176.600 0.016 0.000 1.048 147 K CA 1.589 57.885 56.287 0.015 0.000 0.930 147 K CB -0.261 32.218 32.500 -0.035 0.000 0.716 147 K HN 0.558 nan 8.250 nan 0.000 0.444 148 R N 0.724 121.205 120.500 -0.032 0.000 2.062 148 R HA -0.079 4.261 4.340 0.000 0.000 0.231 148 R C 2.476 178.833 176.300 0.095 0.000 1.136 148 R CA 1.402 57.441 56.100 -0.102 0.000 0.948 148 R CB -0.814 29.226 30.300 -0.434 0.000 0.845 148 R HN -0.013 nan 8.270 nan 0.000 0.430 149 V N 1.863 121.921 119.914 0.240 0.000 2.255 149 V HA -0.264 3.856 4.120 0.000 0.000 0.247 149 V C 2.377 178.651 176.094 0.299 0.000 1.051 149 V CA 1.914 64.372 62.300 0.265 0.000 1.018 149 V CB -0.570 31.538 31.823 0.475 0.000 0.641 149 V HN 0.227 nan 8.190 nan 0.000 0.445 150 I N 0.196 121.032 120.570 0.443 0.000 2.248 150 I HA -0.280 3.890 4.170 0.000 0.000 0.248 150 I C 2.535 178.836 176.117 0.307 0.000 1.107 150 I CA 2.073 63.658 61.300 0.474 0.000 1.373 150 I CB -0.562 37.645 38.000 0.344 0.000 1.055 150 I HN 0.328 nan 8.210 nan 0.000 0.418 151 T N -0.572 114.083 114.554 0.169 0.000 2.857 151 T HA -0.119 4.231 4.350 0.000 0.000 0.266 151 T C 1.887 176.601 174.700 0.024 0.000 1.048 151 T CA 1.790 63.941 62.100 0.084 0.000 1.139 151 T CB -0.226 68.662 68.868 0.033 0.000 0.874 151 T HN 0.375 nan 8.240 nan 0.000 0.455 152 T N 1.558 116.100 114.554 -0.020 0.000 2.777 152 T HA 0.015 4.365 4.350 0.000 0.000 0.266 152 T C 1.584 176.122 174.700 -0.271 0.000 1.040 152 T CA 0.920 62.907 62.100 -0.188 0.000 1.141 152 T CB -0.538 68.171 68.868 -0.264 0.000 0.868 152 T HN 0.344 nan 8.240 nan 0.000 0.444 153 F N 1.185 121.058 119.950 -0.128 0.000 2.126 153 F HA -0.082 4.445 4.527 0.000 0.000 0.299 153 F C 2.799 178.431 175.800 -0.281 0.000 1.096 153 F CA 1.050 58.937 58.000 -0.189 0.000 1.255 153 F CB -0.100 38.907 39.000 0.011 0.000 0.997 153 F HN -0.037 nan 8.300 nan 0.000 0.479 154 R N -0.451 120.118 120.500 0.115 0.000 2.092 154 R HA -0.128 4.212 4.340 0.000 0.000 0.231 154 R C 2.264 178.504 176.300 -0.101 0.000 1.119 154 R CA 1.919 58.069 56.100 0.084 0.000 0.970 154 R CB -0.429 29.950 30.300 0.132 0.000 0.864 154 R HN 0.367 nan 8.270 nan 0.000 0.440 155 T N -4.661 109.806 114.554 -0.146 0.000 3.040 155 T HA 0.163 4.513 4.350 0.000 0.000 0.252 155 T C 1.508 176.047 174.700 -0.269 0.000 1.064 155 T CA 0.664 62.664 62.100 -0.168 0.000 1.110 155 T CB 0.645 69.456 68.868 -0.095 0.000 0.921 155 T HN 0.351 nan 8.240 nan 0.000 0.480 156 G N 1.688 110.257 108.800 -0.385 0.000 2.184 156 G HA2 -0.262 3.698 3.960 0.000 0.000 0.264 156 G HA3 -0.262 3.698 3.960 0.000 0.000 0.264 156 G C 0.340 175.024 174.900 -0.361 0.000 0.975 156 G CA 0.871 45.718 45.100 -0.422 0.000 0.642 156 G HN 1.253 nan 8.290 nan 0.000 0.536 157 T N -3.607 110.780 114.554 -0.278 0.000 2.945 157 T HA 0.538 4.888 4.350 0.000 0.000 0.286 157 T C 0.408 174.989 174.700 -0.197 0.000 1.025 157 T CA -0.467 61.520 62.100 -0.189 0.000 1.039 157 T CB 1.471 70.305 68.868 -0.056 0.000 1.068 157 T HN 0.300 nan 8.240 nan 0.000 0.497 158 W N 0.806 122.113 121.300 0.011 0.000 3.433 158 W HA 0.245 4.905 4.660 0.000 0.000 0.376 158 W C 1.005 177.584 176.519 0.101 0.000 1.160 158 W CA -0.617 56.774 57.345 0.077 0.000 1.832 158 W CB -0.192 29.294 29.460 0.044 0.000 1.011 158 W HN 0.770 nan 8.180 nan 0.000 0.766 159 D N 0.895 121.404 120.400 0.181 0.000 2.087 159 D HA -0.222 4.418 4.640 0.000 0.000 0.192 159 D C 2.280 178.632 176.300 0.086 0.000 0.993 159 D CA 1.955 56.024 54.000 0.115 0.000 0.828 159 D CB -0.739 40.094 40.800 0.055 0.000 0.968 159 D HN 0.181 nan 8.370 nan 0.000 0.448 160 A N -0.034 122.805 122.820 0.032 0.000 2.042 160 A HA -0.231 4.089 4.320 0.000 0.000 0.222 160 A C 1.759 179.204 177.584 -0.233 0.000 1.167 160 A CA 1.396 53.363 52.037 -0.117 0.000 0.649 160 A CB -0.947 17.935 19.000 -0.197 0.000 0.809 160 A HN 0.361 nan 8.150 nan 0.000 0.457 161 Y N -0.891 119.481 120.300 0.120 0.000 2.457 161 Y HA 0.192 4.741 4.550 -0.000 0.000 0.263 161 Y C 1.380 177.333 175.900 0.088 0.000 1.164 161 Y CA 0.046 58.225 58.100 0.132 0.000 1.274 161 Y CB 0.309 38.921 38.460 0.252 0.000 1.097 161 Y HN 0.103 nan 8.280 nan 0.000 0.523 162 K N 0.000 120.505 120.400 0.175 0.000 2.780 162 K HA 0.000 4.320 4.320 0.000 0.000 0.191 162 K CA 0.000 56.355 56.287 0.112 0.000 0.838 162 K CB 0.000 32.562 32.500 0.104 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543