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 171l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSALDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI 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 0.000 175.875 176.300 -0.708 0.000 1.140 1 M CA 0.000 54.832 55.300 -0.780 0.000 0.988 1 M CB 0.000 31.719 32.600 -1.468 0.000 1.302 2 N N 2.872 121.248 118.700 -0.539 0.000 2.972 2 N HA 0.485 5.223 4.740 -0.003 0.000 0.262 2 N C -0.078 175.392 175.510 -0.068 0.000 1.478 2 N CA -0.593 52.355 53.050 -0.170 0.000 0.841 2 N CB 0.265 38.761 38.487 0.016 0.000 1.512 2 N HN 0.608 nan 8.380 nan 0.000 0.548 3 I N -0.100 120.509 120.570 0.064 0.000 2.142 3 I HA 0.034 4.202 4.170 -0.003 0.000 0.240 3 I C 1.470 177.562 176.117 -0.042 0.000 1.078 3 I CA 1.387 62.678 61.300 -0.016 0.000 1.343 3 I CB -0.476 37.472 38.000 -0.086 0.000 1.046 3 I HN 0.547 nan 8.210 nan 0.000 0.405 4 F N 1.298 121.251 119.950 0.004 0.000 2.120 4 F HA -0.271 4.254 4.527 -0.004 0.000 0.300 4 F C 2.477 178.383 175.800 0.176 0.000 1.095 4 F CA 2.251 60.343 58.000 0.155 0.000 1.249 4 F CB -0.783 38.295 39.000 0.129 0.000 0.995 4 F HN 0.189 nan 8.300 nan 0.000 0.480 5 E N -0.171 120.152 120.200 0.204 0.000 2.031 5 E HA -0.282 4.066 4.350 -0.003 0.000 0.193 5 E C 2.199 178.790 176.600 -0.014 0.000 0.994 5 E CA 1.526 57.951 56.400 0.041 0.000 0.800 5 E CB -0.375 29.281 29.700 -0.073 0.000 0.752 5 E HN 0.430 nan 8.360 nan 0.000 0.447 6 M N 0.846 120.390 119.600 -0.094 0.000 2.110 6 M HA -0.259 4.218 4.480 -0.003 0.000 0.257 6 M C 2.078 178.357 176.300 -0.035 0.000 1.071 6 M CA 1.767 56.974 55.300 -0.154 0.000 1.096 6 M CB -0.148 32.316 32.600 -0.226 0.000 1.300 6 M HN 0.106 nan 8.290 nan 0.000 0.411 7 L N -0.326 120.878 121.223 -0.031 0.000 2.275 7 L HA -0.167 4.171 4.340 -0.003 0.000 0.215 7 L C 2.599 179.412 176.870 -0.095 0.000 1.119 7 L CA 0.941 55.745 54.840 -0.060 0.000 0.790 7 L CB -0.607 41.344 42.059 -0.180 0.000 0.919 7 L HN 0.365 nan 8.230 nan 0.000 0.443 8 R N 0.937 121.386 120.500 -0.086 0.000 2.075 8 R HA -0.098 4.240 4.340 -0.003 0.000 0.232 8 R C 2.106 178.366 176.300 -0.067 0.000 1.126 8 R CA 1.527 57.516 56.100 -0.185 0.000 0.963 8 R CB -0.482 29.718 30.300 -0.166 0.000 0.858 8 R HN 0.213 nan 8.270 nan 0.000 0.435 9 I N 0.846 121.424 120.570 0.014 0.000 2.163 9 I HA -0.295 3.873 4.170 -0.003 0.000 0.243 9 I C 1.169 177.335 176.117 0.082 0.000 1.085 9 I CA 1.741 63.083 61.300 0.070 0.000 1.347 9 I CB -0.328 37.784 38.000 0.187 0.000 1.044 9 I HN 0.257 nan 8.210 nan 0.000 0.408 10 D N 0.146 120.622 120.400 0.126 0.000 2.347 10 D HA -0.084 4.553 4.640 -0.003 0.000 0.215 10 D C 1.652 178.010 176.300 0.097 0.000 0.976 10 D CA 0.889 54.972 54.000 0.139 0.000 0.884 10 D CB 0.147 41.073 40.800 0.209 0.000 0.915 10 D HN 0.471 nan 8.370 nan 0.000 0.526 11 E N -0.570 119.659 120.200 0.049 0.000 2.568 11 E HA 0.198 4.546 4.350 -0.003 0.000 0.220 11 E C 1.270 177.894 176.600 0.041 0.000 0.869 11 E CA 0.267 56.717 56.400 0.082 0.000 1.268 11 E CB 1.228 30.982 29.700 0.089 0.000 1.252 11 E HN 0.110 nan 8.360 nan 0.000 0.606 12 G N 2.420 111.201 108.800 -0.032 0.000 2.649 12 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.281 12 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.281 12 G C -0.464 174.392 174.900 -0.074 0.000 1.325 12 G CA 0.244 45.304 45.100 -0.067 0.000 0.916 12 G HN 0.168 nan 8.290 nan 0.000 0.562 13 L N 0.026 121.202 121.223 -0.078 0.000 2.346 13 L HA 0.925 5.263 4.340 -0.003 0.000 0.274 13 L C 0.161 176.994 176.870 -0.061 0.000 1.007 13 L CA -0.890 53.917 54.840 -0.055 0.000 0.818 13 L CB 1.731 43.751 42.059 -0.066 0.000 1.284 13 L HN 0.799 nan 8.230 nan 0.000 0.424 14 R N 5.814 126.316 120.500 0.003 0.000 2.508 14 R HA 0.386 4.724 4.340 -0.003 0.000 0.283 14 R C -0.550 175.802 176.300 0.088 0.000 1.120 14 R CA -0.591 55.502 56.100 -0.012 0.000 0.958 14 R CB 1.358 31.531 30.300 -0.212 0.000 1.215 14 R HN 0.688 nan 8.270 nan 0.000 0.427 15 L N 1.325 122.581 121.223 0.054 0.000 2.653 15 L HA 0.267 4.605 4.340 -0.003 0.000 0.231 15 L C 0.297 177.211 176.870 0.073 0.000 1.153 15 L CA 0.236 55.113 54.840 0.061 0.000 0.933 15 L CB -0.262 41.816 42.059 0.031 0.000 1.175 15 L HN 0.368 nan 8.230 nan 0.000 0.473 16 K N 0.786 121.252 120.400 0.110 0.000 2.468 16 K HA 0.429 4.747 4.320 -0.003 0.000 0.252 16 K C -0.594 176.131 176.600 0.208 0.000 0.932 16 K CA -0.618 55.740 56.287 0.118 0.000 0.794 16 K CB 1.949 34.494 32.500 0.076 0.000 1.241 16 K HN -0.126 nan 8.250 nan 0.000 0.428 17 I N 5.715 126.375 120.570 0.149 0.000 2.828 17 I HA -0.053 4.114 4.170 -0.003 0.000 0.292 17 I C -0.377 175.907 176.117 0.279 0.000 1.206 17 I CA 0.815 62.215 61.300 0.166 0.000 1.420 17 I CB -0.285 37.733 38.000 0.030 0.000 1.368 17 I HN 0.518 nan 8.210 nan 0.000 0.556 18 Y N 5.268 125.670 120.300 0.171 0.000 2.605 18 Y HA 0.727 5.275 4.550 -0.002 0.000 0.343 18 Y C -0.636 175.390 175.900 0.210 0.000 1.036 18 Y CA -1.589 56.613 58.100 0.171 0.000 1.065 18 Y CB 0.869 39.389 38.460 0.100 0.000 1.288 18 Y HN 0.249 nan 8.280 nan 0.000 0.481 19 K N 1.161 121.692 120.400 0.219 0.000 2.109 19 K HA 0.268 4.586 4.320 -0.003 0.000 0.243 19 K C -0.997 175.605 176.600 0.003 0.000 1.006 19 K CA -0.722 55.549 56.287 -0.026 0.000 0.917 19 K CB 0.754 33.208 32.500 -0.077 0.000 1.081 19 K HN 0.904 nan 8.250 nan 0.000 0.468 20 D N -1.364 118.981 120.400 -0.092 0.000 2.569 20 D HA 0.024 4.662 4.640 -0.003 0.000 0.266 20 D C 1.122 177.407 176.300 -0.026 0.000 1.164 20 D CA -0.469 53.536 54.000 0.007 0.000 1.071 20 D CB -0.042 40.766 40.800 0.014 0.000 1.183 20 D HN 0.572 nan 8.370 nan 0.000 0.613 21 T N -1.465 113.098 114.554 0.015 0.000 2.597 21 T HA -0.281 4.067 4.350 -0.003 0.000 0.267 21 T C 1.390 176.024 174.700 -0.109 0.000 1.053 21 T CA 1.822 63.907 62.100 -0.026 0.000 1.165 21 T CB -0.602 68.262 68.868 -0.007 0.000 0.863 21 T HN 0.313 nan 8.240 nan 0.000 0.427 22 E N 1.827 121.940 120.200 -0.147 0.000 2.065 22 E HA 0.033 4.381 4.350 -0.003 0.000 0.201 22 E C 2.042 178.331 176.600 -0.519 0.000 1.016 22 E CA 1.874 58.090 56.400 -0.307 0.000 0.818 22 E CB -1.051 28.423 29.700 -0.376 0.000 0.749 22 E HN 0.918 nan 8.360 nan 0.000 0.453 23 G N -1.867 106.575 108.800 -0.597 0.000 2.870 23 G HA2 -0.134 3.824 3.960 -0.003 0.000 0.216 23 G HA3 -0.134 3.824 3.960 -0.003 0.000 0.216 23 G C -0.666 173.872 174.900 -0.602 0.000 0.973 23 G CA -0.304 44.451 45.100 -0.575 0.000 0.807 23 G HN 0.074 nan 8.290 nan 0.000 0.573 24 Y N 0.913 121.114 120.300 -0.165 0.000 2.316 24 Y HA 0.613 5.161 4.550 -0.003 0.000 0.331 24 Y C 0.485 176.270 175.900 -0.191 0.000 1.083 24 Y CA -1.710 56.278 58.100 -0.186 0.000 1.206 24 Y CB 0.228 38.631 38.460 -0.096 0.000 1.195 24 Y HN 0.148 nan 8.280 nan 0.000 0.497 25 Y N 2.149 122.511 120.300 0.102 0.000 2.713 25 Y HA 0.153 4.701 4.550 -0.004 0.000 0.341 25 Y C 0.756 176.616 175.900 -0.067 0.000 1.167 25 Y CA 0.030 58.125 58.100 -0.009 0.000 1.503 25 Y CB -0.404 38.068 38.460 0.019 0.000 1.199 25 Y HN 0.561 nan 8.280 nan 0.000 0.525 26 T N 4.448 118.933 114.554 -0.114 0.000 2.927 26 T HA 0.799 5.147 4.350 -0.003 0.000 0.286 26 T C -0.772 173.795 174.700 -0.222 0.000 1.040 26 T CA -0.787 61.165 62.100 -0.247 0.000 1.010 26 T CB 2.199 70.687 68.868 -0.634 0.000 1.177 26 T HN 0.544 nan 8.240 nan 0.000 0.546 27 I N -1.338 119.231 120.570 -0.003 0.000 3.176 27 I HA 0.543 4.711 4.170 -0.003 0.000 0.311 27 I C 0.283 176.555 176.117 0.259 0.000 1.373 27 I CA 0.145 61.557 61.300 0.186 0.000 0.938 27 I CB 1.259 39.341 38.000 0.137 0.000 1.322 27 I HN 0.970 nan 8.210 nan 0.000 0.499 28 G N 2.765 111.702 108.800 0.229 0.000 2.591 28 G HA2 -0.276 3.682 3.960 -0.003 0.000 0.278 28 G HA3 -0.276 3.682 3.960 -0.003 0.000 0.278 28 G C -0.111 174.919 174.900 0.216 0.000 1.293 28 G CA 0.255 45.468 45.100 0.188 0.000 0.930 28 G HN 0.850 nan 8.290 nan 0.000 0.562 29 I N 2.492 123.143 120.570 0.134 0.000 2.270 29 I HA 0.396 4.564 4.170 -0.003 0.000 0.294 29 I C 1.531 177.788 176.117 0.232 0.000 1.164 29 I CA 1.142 62.449 61.300 0.010 0.000 1.680 29 I CB -0.496 37.197 38.000 -0.510 0.000 1.494 29 I HN 1.681 nan 8.210 nan 0.000 0.767 30 G N 3.077 112.071 108.800 0.323 0.000 2.182 30 G HA2 -0.328 3.630 3.960 -0.003 0.000 0.248 30 G HA3 -0.328 3.630 3.960 -0.003 0.000 0.248 30 G C 0.072 175.194 174.900 0.370 0.000 1.042 30 G CA -0.192 45.134 45.100 0.376 0.000 0.775 30 G HN 0.773 nan 8.290 nan 0.000 0.501 31 H N -0.120 119.069 119.070 0.199 0.000 2.787 31 H HA 0.545 5.099 4.556 -0.004 0.000 0.275 31 H C 0.744 176.097 175.328 0.042 0.000 1.183 31 H CA -1.087 55.033 56.048 0.120 0.000 1.290 31 H CB 0.351 30.195 29.762 0.137 0.000 1.438 31 H HN 0.337 nan 8.280 nan 0.000 0.487 32 L N 5.531 126.649 121.223 -0.176 0.000 2.601 32 L HA -0.064 4.274 4.340 -0.003 0.000 0.277 32 L C -0.006 176.817 176.870 -0.079 0.000 1.219 32 L CA 0.647 55.422 54.840 -0.109 0.000 0.915 32 L CB 0.024 42.025 42.059 -0.098 0.000 1.160 32 L HN 0.874 nan 8.230 nan 0.000 0.494 33 L N 3.183 124.447 121.223 0.067 0.000 2.253 33 L HA 0.166 4.504 4.340 -0.003 0.000 0.205 33 L C 0.681 177.590 176.870 0.064 0.000 1.078 33 L CA 0.957 55.870 54.840 0.122 0.000 0.805 33 L CB 0.032 42.183 42.059 0.152 0.000 0.963 33 L HN 0.860 nan 8.230 nan 0.000 0.459 34 T N -1.704 112.882 114.554 0.054 0.000 3.121 34 T HA 0.066 4.414 4.350 -0.003 0.000 0.377 34 T C -0.244 174.452 174.700 -0.005 0.000 1.820 34 T CA -0.658 61.454 62.100 0.019 0.000 1.098 34 T CB 0.891 69.807 68.868 0.080 0.000 1.681 34 T HN -0.001 nan 8.240 nan 0.000 0.492 35 K N 1.330 121.646 120.400 -0.140 0.000 2.487 35 K HA 0.112 4.430 4.320 -0.003 0.000 0.192 35 K C 1.052 177.654 176.600 0.003 0.000 1.027 35 K CA 0.113 56.236 56.287 -0.275 0.000 1.054 35 K CB 0.163 32.360 32.500 -0.504 0.000 0.824 35 K HN 0.520 nan 8.250 nan 0.000 0.510 36 S N 2.023 117.761 115.700 0.064 0.000 2.565 36 S HA 0.128 4.596 4.470 -0.003 0.000 0.276 36 S C -1.587 173.122 174.600 0.181 0.000 1.326 36 S CA -1.409 56.857 58.200 0.108 0.000 1.045 36 S CB 1.093 64.352 63.200 0.098 0.000 0.918 36 S HN -0.097 nan 8.310 nan 0.000 0.505 37 P HA -0.026 nan 4.420 nan 0.000 0.219 37 P C 0.439 177.946 177.300 0.344 0.000 1.146 37 P CA 0.508 63.696 63.100 0.147 0.000 0.808 37 P CB -0.189 31.570 31.700 0.098 0.000 0.779 38 S N -0.008 115.850 115.700 0.263 0.000 2.509 38 S HA 0.054 4.522 4.470 -0.003 0.000 0.287 38 S C 1.210 175.909 174.600 0.166 0.000 1.248 38 S CA -0.562 57.765 58.200 0.210 0.000 1.089 38 S CB -0.287 62.971 63.200 0.096 0.000 0.900 38 S HN -0.096 nan 8.310 nan 0.000 0.496 39 L N 6.349 127.571 121.223 -0.001 0.000 2.072 39 L HA 0.010 4.348 4.340 -0.003 0.000 0.205 39 L C 1.892 178.632 176.870 -0.218 0.000 1.079 39 L CA 1.753 56.332 54.840 -0.435 0.000 0.752 39 L CB -0.701 41.142 42.059 -0.361 0.000 0.906 39 L HN 0.632 nan 8.230 nan 0.000 0.436 40 N N 0.398 119.048 118.700 -0.084 0.000 2.258 40 N HA -0.198 4.540 4.740 -0.003 0.000 0.187 40 N C 1.738 177.225 175.510 -0.039 0.000 1.012 40 N CA 1.474 54.492 53.050 -0.053 0.000 0.870 40 N CB -0.293 38.182 38.487 -0.019 0.000 0.977 40 N HN 0.577 nan 8.380 nan 0.000 0.434 41 A N 0.756 123.567 122.820 -0.015 0.000 1.930 41 A HA 0.190 4.508 4.320 -0.003 0.000 0.215 41 A C 2.370 179.954 177.584 0.001 0.000 1.176 41 A CA 1.440 53.485 52.037 0.013 0.000 0.632 41 A CB -0.450 18.584 19.000 0.056 0.000 0.819 41 A HN 0.306 nan 8.150 nan 0.000 0.445 42 A N 0.177 122.967 122.820 -0.049 0.000 1.898 42 A HA -0.054 4.263 4.320 -0.003 0.000 0.214 42 A C 2.030 179.572 177.584 -0.071 0.000 1.183 42 A CA 1.484 53.492 52.037 -0.049 0.000 0.622 42 A CB -0.400 18.555 19.000 -0.075 0.000 0.824 42 A HN 0.499 nan 8.150 nan 0.000 0.444 43 K N -0.015 120.312 120.400 -0.122 0.000 2.089 43 K HA -0.185 4.133 4.320 -0.003 0.000 0.210 43 K C 2.397 178.975 176.600 -0.037 0.000 1.048 43 K CA 1.586 57.826 56.287 -0.078 0.000 0.926 43 K CB -0.315 32.136 32.500 -0.081 0.000 0.714 43 K HN 0.444 nan 8.250 nan 0.000 0.448 44 S N 0.578 116.262 115.700 -0.027 0.000 2.354 44 S HA -0.202 4.266 4.470 -0.003 0.000 0.219 44 S C 2.131 176.733 174.600 0.004 0.000 1.035 44 S CA 1.407 59.602 58.200 -0.009 0.000 1.037 44 S CB -0.387 62.811 63.200 -0.004 0.000 0.956 44 S HN 0.392 nan 8.310 nan 0.000 0.428 45 A N 2.203 125.032 122.820 0.014 0.000 1.870 45 A HA -0.155 4.163 4.320 -0.003 0.000 0.219 45 A C 2.144 179.748 177.584 0.033 0.000 1.224 45 A CA 2.091 54.148 52.037 0.034 0.000 0.650 45 A CB -1.445 17.587 19.000 0.054 0.000 0.836 45 A HN 0.559 nan 8.150 nan 0.000 0.454 46 L N 0.150 121.387 121.223 0.024 0.000 1.987 46 L HA -0.294 4.044 4.340 -0.003 0.000 0.230 46 L C 2.018 178.885 176.870 -0.005 0.000 1.089 46 L CA 2.770 57.614 54.840 0.006 0.000 0.802 46 L CB -1.261 40.796 42.059 -0.003 0.000 0.905 46 L HN 0.506 nan 8.230 nan 0.000 0.441 47 D N -0.469 119.928 120.400 -0.005 0.000 2.242 47 D HA -0.291 4.347 4.640 -0.003 0.000 0.193 47 D C 2.176 178.475 176.300 -0.002 0.000 1.005 47 D CA 1.874 55.871 54.000 -0.005 0.000 0.856 47 D CB -0.298 40.499 40.800 -0.005 0.000 1.001 47 D HN 0.320 nan 8.370 nan 0.000 0.452 48 K N 0.307 120.709 120.400 0.003 0.000 2.081 48 K HA -0.332 3.986 4.320 -0.003 0.000 0.222 48 K C 2.027 178.632 176.600 0.009 0.000 1.055 48 K CA 2.210 58.502 56.287 0.008 0.000 0.954 48 K CB -0.345 32.163 32.500 0.014 0.000 0.732 48 K HN 0.140 nan 8.250 nan 0.000 0.458 49 A N 1.069 123.895 122.820 0.010 0.000 1.873 49 A HA -0.202 4.116 4.320 -0.003 0.000 0.218 49 A C 2.083 179.658 177.584 -0.015 0.000 1.193 49 A CA 1.981 54.019 52.037 0.001 0.000 0.629 49 A CB -0.534 18.449 19.000 -0.028 0.000 0.826 49 A HN 0.367 nan 8.150 nan 0.000 0.447 50 I N -1.891 118.667 120.570 -0.020 0.000 2.286 50 I HA 0.021 4.189 4.170 -0.003 0.000 0.245 50 I C 2.051 178.164 176.117 -0.005 0.000 1.104 50 I CA 1.736 63.026 61.300 -0.017 0.000 1.397 50 I CB -1.583 36.406 38.000 -0.019 0.000 1.072 50 I HN 0.603 nan 8.210 nan 0.000 0.417 51 G N 1.693 110.492 108.800 -0.003 0.000 2.192 51 G HA2 -0.179 3.779 3.960 -0.003 0.000 0.193 51 G HA3 -0.179 3.779 3.960 -0.003 0.000 0.193 51 G C 0.434 175.334 174.900 0.000 0.000 0.999 51 G CA 0.180 45.280 45.100 0.000 0.000 0.659 51 G HN 0.551 nan 8.290 nan 0.000 0.503 52 R N -1.056 119.443 120.500 -0.001 0.000 2.781 52 R HA 0.584 4.922 4.340 -0.003 0.000 0.268 52 R C -1.105 175.194 176.300 -0.003 0.000 1.047 52 R CA -0.879 55.221 56.100 -0.001 0.000 0.925 52 R CB 0.237 30.537 30.300 -0.001 0.000 1.246 52 R HN 0.035 nan 8.270 nan 0.000 0.456 53 N N -0.420 118.278 118.700 -0.002 0.000 2.488 53 N HA 0.156 4.894 4.740 -0.003 0.000 0.274 53 N C -0.078 175.430 175.510 -0.004 0.000 1.111 53 N CA 0.242 53.289 53.050 -0.004 0.000 0.974 53 N CB 1.276 39.761 38.487 -0.004 0.000 1.089 53 N HN 0.690 nan 8.380 nan 0.000 0.465 54 T N -1.169 113.381 114.554 -0.006 0.000 3.016 54 T HA 0.174 4.522 4.350 -0.003 0.000 0.271 54 T C 0.735 175.432 174.700 -0.005 0.000 0.968 54 T CA -0.371 61.727 62.100 -0.004 0.000 0.891 54 T CB 0.080 68.945 68.868 -0.004 0.000 1.149 54 T HN 0.516 nan 8.240 nan 0.000 0.524 55 N N 1.572 120.266 118.700 -0.009 0.000 2.717 55 N HA -0.231 4.507 4.740 -0.003 0.000 0.248 55 N C 1.088 176.590 175.510 -0.015 0.000 1.099 55 N CA 1.789 54.832 53.050 -0.012 0.000 0.843 55 N CB -1.476 37.007 38.487 -0.007 0.000 1.155 55 N HN 1.212 nan 8.380 nan 0.000 0.580 56 G N -2.964 105.828 108.800 -0.013 0.000 2.163 56 G HA2 -0.171 3.787 3.960 -0.003 0.000 0.213 56 G HA3 -0.171 3.787 3.960 -0.003 0.000 0.213 56 G C -0.288 174.619 174.900 0.011 0.000 0.991 56 G CA 0.207 45.301 45.100 -0.011 0.000 0.653 56 G HN 0.564 nan 8.290 nan 0.000 0.518 57 V N 1.904 121.825 119.914 0.011 0.000 2.789 57 V HA 0.854 4.972 4.120 -0.003 0.000 0.311 57 V C 0.285 176.388 176.094 0.016 0.000 1.073 57 V CA -0.273 62.038 62.300 0.019 0.000 0.921 57 V CB 2.116 33.950 31.823 0.018 0.000 1.009 57 V HN 0.751 nan 8.190 nan 0.000 0.426 58 I N 0.988 121.571 120.570 0.022 0.000 3.343 58 I HA 0.801 4.969 4.170 -0.003 0.000 0.315 58 I C -0.084 176.045 176.117 0.019 0.000 1.153 58 I CA -0.756 60.554 61.300 0.017 0.000 0.952 58 I CB 2.366 40.375 38.000 0.016 0.000 1.287 58 I HN 0.630 nan 8.210 nan 0.000 0.472 59 T N -1.541 113.023 114.554 0.016 0.000 2.902 59 T HA 0.304 4.651 4.350 -0.003 0.000 0.280 59 T C 0.759 175.471 174.700 0.021 0.000 0.992 59 T CA -0.455 61.654 62.100 0.016 0.000 1.015 59 T CB 1.884 70.760 68.868 0.012 0.000 1.044 59 T HN 0.906 nan 8.240 nan 0.000 0.520 60 K N 0.372 120.783 120.400 0.017 0.000 2.074 60 K HA -0.185 4.133 4.320 -0.003 0.000 0.209 60 K C 1.420 178.039 176.600 0.031 0.000 1.048 60 K CA 2.033 58.332 56.287 0.019 0.000 0.926 60 K CB -0.234 32.272 32.500 0.010 0.000 0.713 60 K HN 0.643 nan 8.250 nan 0.000 0.444 61 D N 0.344 120.760 120.400 0.027 0.000 2.149 61 D HA -0.112 4.526 4.640 -0.003 0.000 0.201 61 D C 1.704 178.029 176.300 0.041 0.000 0.972 61 D CA 1.018 55.038 54.000 0.033 0.000 0.835 61 D CB 0.055 40.868 40.800 0.021 0.000 0.966 61 D HN 0.404 nan 8.370 nan 0.000 0.476 62 E N 1.173 121.393 120.200 0.032 0.000 2.015 62 E HA -0.115 4.233 4.350 -0.003 0.000 0.191 62 E C 2.225 178.853 176.600 0.046 0.000 0.991 62 E CA 0.889 57.306 56.400 0.029 0.000 0.802 62 E CB -0.086 29.623 29.700 0.014 0.000 0.759 62 E HN 0.119 nan 8.360 nan 0.000 0.447 63 A N 1.542 124.392 122.820 0.050 0.000 1.896 63 A HA -0.346 3.972 4.320 -0.003 0.000 0.220 63 A C 1.998 179.668 177.584 0.144 0.000 1.206 63 A CA 2.239 54.324 52.037 0.080 0.000 0.647 63 A CB -0.789 18.252 19.000 0.069 0.000 0.828 63 A HN 0.224 nan 8.150 nan 0.000 0.455 64 E N -0.972 119.308 120.200 0.135 0.000 2.333 64 E HA -0.149 4.199 4.350 -0.003 0.000 0.198 64 E C 1.998 178.723 176.600 0.208 0.000 1.007 64 E CA 1.188 57.710 56.400 0.202 0.000 0.845 64 E CB -0.019 29.764 29.700 0.138 0.000 0.766 64 E HN 0.706 nan 8.360 nan 0.000 0.507 65 K N 0.442 120.926 120.400 0.140 0.000 2.067 65 K HA -0.063 4.255 4.320 -0.003 0.000 0.203 65 K C 1.975 178.663 176.600 0.147 0.000 1.048 65 K CA 0.511 56.869 56.287 0.118 0.000 0.954 65 K CB -0.010 32.531 32.500 0.068 0.000 0.737 65 K HN 0.110 nan 8.250 nan 0.000 0.444 66 L N 0.757 122.059 121.223 0.131 0.000 2.043 66 L HA -0.218 4.120 4.340 -0.003 0.000 0.212 66 L C 2.562 179.610 176.870 0.297 0.000 1.075 66 L CA 1.437 56.358 54.840 0.135 0.000 0.752 66 L CB -0.644 41.403 42.059 -0.021 0.000 0.891 66 L HN 0.247 nan 8.230 nan 0.000 0.432 67 F N 1.479 121.555 119.950 0.210 0.000 2.161 67 F HA -0.223 4.302 4.527 -0.003 0.000 0.300 67 F C 2.394 178.398 175.800 0.339 0.000 1.089 67 F CA 1.392 59.574 58.000 0.302 0.000 1.282 67 F CB -0.466 38.691 39.000 0.261 0.000 1.010 67 F HN 0.133 nan 8.300 nan 0.000 0.485 68 N N 0.447 119.270 118.700 0.206 0.000 2.084 68 N HA -0.181 4.557 4.740 -0.003 0.000 0.190 68 N C 1.843 177.404 175.510 0.086 0.000 1.030 68 N CA 1.595 54.747 53.050 0.169 0.000 0.849 68 N CB -0.514 38.073 38.487 0.166 0.000 1.012 68 N HN 0.497 nan 8.380 nan 0.000 0.423 69 Q N 0.646 120.512 119.800 0.111 0.000 1.948 69 Q HA -0.157 4.181 4.340 -0.003 0.000 0.205 69 Q C 1.386 177.431 176.000 0.074 0.000 0.992 69 Q CA 1.524 57.379 55.803 0.088 0.000 0.849 69 Q CB -0.306 28.492 28.738 0.101 0.000 0.918 69 Q HN 0.319 nan 8.270 nan 0.000 0.421 70 D N 0.482 120.963 120.400 0.135 0.000 2.204 70 D HA -0.199 4.439 4.640 -0.003 0.000 0.189 70 D C 2.027 178.388 176.300 0.102 0.000 1.006 70 D CA 1.386 55.422 54.000 0.060 0.000 0.855 70 D CB -0.756 40.104 40.800 0.100 0.000 0.946 70 D HN 0.043 nan 8.370 nan 0.000 0.448 71 V N 0.885 120.927 119.914 0.213 0.000 2.231 71 V HA -0.313 3.805 4.120 -0.003 0.000 0.248 71 V C 2.170 178.241 176.094 -0.038 0.000 1.054 71 V CA 2.249 64.558 62.300 0.016 0.000 1.015 71 V CB -0.614 30.860 31.823 -0.582 0.000 0.638 71 V HN 0.152 nan 8.190 nan 0.000 0.444 72 D N -0.213 120.162 120.400 -0.042 0.000 2.156 72 D HA -0.222 4.416 4.640 -0.003 0.000 0.190 72 D C 2.080 178.361 176.300 -0.032 0.000 0.998 72 D CA 2.120 56.107 54.000 -0.021 0.000 0.842 72 D CB -0.507 40.298 40.800 0.008 0.000 0.974 72 D HN 0.376 nan 8.370 nan 0.000 0.447 73 A N 0.918 123.719 122.820 -0.031 0.000 1.901 73 A HA -0.289 4.029 4.320 -0.003 0.000 0.227 73 A C 2.508 180.049 177.584 -0.070 0.000 1.551 73 A CA 3.959 55.964 52.037 -0.054 0.000 0.769 73 A CB -1.783 17.172 19.000 -0.075 0.000 0.845 73 A HN 0.561 nan 8.150 nan 0.000 0.481 74 A N -1.933 120.840 122.820 -0.078 0.000 2.001 74 A HA -0.177 4.141 4.320 -0.003 0.000 0.224 74 A C 2.310 179.846 177.584 -0.080 0.000 1.203 74 A CA 2.688 54.685 52.037 -0.068 0.000 0.667 74 A CB -1.117 17.890 19.000 0.012 0.000 0.823 74 A HN 0.835 nan 8.150 nan 0.000 0.473 75 V N -0.869 118.999 119.914 -0.077 0.000 2.599 75 V HA -0.114 4.004 4.120 -0.003 0.000 0.245 75 V C 2.546 178.554 176.094 -0.144 0.000 1.046 75 V CA 1.586 63.812 62.300 -0.124 0.000 1.065 75 V CB -0.565 31.220 31.823 -0.064 0.000 0.703 75 V HN 0.539 nan 8.190 nan 0.000 0.464 76 R N 0.083 120.529 120.500 -0.089 0.000 2.096 76 R HA -0.117 4.221 4.340 -0.003 0.000 0.235 76 R C 2.321 178.565 176.300 -0.093 0.000 1.127 76 R CA 1.500 57.553 56.100 -0.077 0.000 0.968 76 R CB -0.743 29.529 30.300 -0.046 0.000 0.861 76 R HN 0.576 nan 8.270 nan 0.000 0.440 77 G N 1.232 109.973 108.800 -0.099 0.000 2.408 77 G HA2 -0.172 3.786 3.960 -0.003 0.000 0.217 77 G HA3 -0.172 3.786 3.960 -0.003 0.000 0.217 77 G C 1.488 176.313 174.900 -0.125 0.000 1.150 77 G CA 0.194 45.235 45.100 -0.098 0.000 0.776 77 G HN 0.117 nan 8.290 nan 0.000 0.542 78 I N 0.561 121.023 120.570 -0.180 0.000 2.226 78 I HA -0.127 4.041 4.170 -0.003 0.000 0.245 78 I C 2.676 178.636 176.117 -0.261 0.000 1.100 78 I CA 0.977 62.119 61.300 -0.262 0.000 1.374 78 I CB -0.370 37.357 38.000 -0.454 0.000 1.057 78 I HN 0.178 nan 8.210 nan 0.000 0.413 79 L N -0.027 121.057 121.223 -0.232 0.000 2.156 79 L HA -0.098 4.240 4.340 -0.003 0.000 0.208 79 L C 2.104 178.926 176.870 -0.081 0.000 1.095 79 L CA 0.885 55.636 54.840 -0.148 0.000 0.770 79 L CB -0.512 41.485 42.059 -0.104 0.000 0.914 79 L HN 0.109 nan 8.230 nan 0.000 0.439 80 R N 0.943 121.397 120.500 -0.077 0.000 2.541 80 R HA 0.059 4.397 4.340 -0.003 0.000 0.245 80 R C -0.089 176.182 176.300 -0.049 0.000 1.154 80 R CA -0.006 56.063 56.100 -0.052 0.000 1.179 80 R CB -0.355 29.915 30.300 -0.050 0.000 1.189 80 R HN 0.232 nan 8.270 nan 0.000 0.526 81 N N -0.553 118.114 118.700 -0.054 0.000 2.599 81 N HA 0.081 4.819 4.740 -0.003 0.000 0.283 81 N C 0.108 175.598 175.510 -0.034 0.000 1.160 81 N CA 0.025 53.048 53.050 -0.044 0.000 0.869 81 N CB 1.640 40.094 38.487 -0.055 0.000 1.448 81 N HN 0.019 nan 8.380 nan 0.000 0.535 82 A N 3.657 126.465 122.820 -0.021 0.000 2.042 82 A HA -0.217 4.101 4.320 -0.003 0.000 0.222 82 A C 1.860 179.438 177.584 -0.009 0.000 1.167 82 A CA 1.653 53.683 52.037 -0.012 0.000 0.649 82 A CB -0.036 18.957 19.000 -0.011 0.000 0.809 82 A HN 0.711 nan 8.150 nan 0.000 0.457 83 K N -0.456 119.936 120.400 -0.014 0.000 2.021 83 K HA 0.132 4.450 4.320 -0.003 0.000 0.205 83 K C 1.810 178.405 176.600 -0.009 0.000 1.047 83 K CA 1.221 57.502 56.287 -0.009 0.000 0.943 83 K CB -0.348 32.147 32.500 -0.008 0.000 0.725 83 K HN 0.489 nan 8.250 nan 0.000 0.439 84 L N 0.903 122.114 121.223 -0.020 0.000 2.044 84 L HA -0.087 4.251 4.340 -0.003 0.000 0.205 84 L C 2.466 179.342 176.870 0.011 0.000 1.075 84 L CA 1.141 55.969 54.840 -0.021 0.000 0.747 84 L CB -0.532 41.491 42.059 -0.060 0.000 0.903 84 L HN 0.130 nan 8.230 nan 0.000 0.435 85 K N 0.709 121.107 120.400 -0.004 0.000 2.001 85 K HA -0.214 4.104 4.320 -0.003 0.000 0.223 85 K C -0.453 176.208 176.600 0.102 0.000 1.055 85 K CA 2.427 58.742 56.287 0.046 0.000 0.965 85 K CB -1.209 31.302 32.500 0.019 0.000 0.730 85 K HN 0.082 nan 8.250 nan 0.000 0.449 86 P HA -0.261 nan 4.420 nan 0.000 0.225 86 P C 1.500 178.843 177.300 0.072 0.000 1.154 86 P CA 1.487 64.620 63.100 0.054 0.000 0.885 86 P CB -0.138 31.577 31.700 0.025 0.000 0.785 87 V N -1.681 118.285 119.914 0.086 0.000 2.229 87 V HA -0.260 3.858 4.120 -0.003 0.000 0.243 87 V C 2.381 178.566 176.094 0.151 0.000 1.042 87 V CA 1.844 64.200 62.300 0.092 0.000 1.000 87 V CB -1.440 30.428 31.823 0.076 0.000 0.637 87 V HN -0.044 nan 8.190 nan 0.000 0.446 88 Y N 2.062 122.373 120.300 0.018 0.000 1.997 88 Y HA -0.366 4.182 4.550 -0.004 0.000 0.265 88 Y C 2.443 178.361 175.900 0.031 0.000 1.193 88 Y CA 2.344 60.462 58.100 0.029 0.000 1.106 88 Y CB -0.771 37.699 38.460 0.017 0.000 0.940 88 Y HN 0.437 nan 8.280 nan 0.000 0.494 89 D N -0.865 119.625 120.400 0.149 0.000 2.265 89 D HA -0.172 4.466 4.640 -0.003 0.000 0.208 89 D C 2.375 178.676 176.300 0.002 0.000 0.977 89 D CA 1.448 55.466 54.000 0.030 0.000 0.871 89 D CB -0.732 40.113 40.800 0.076 0.000 0.925 89 D HN 0.504 nan 8.370 nan 0.000 0.485 90 S N -0.123 115.596 115.700 0.032 0.000 2.428 90 S HA -0.050 4.418 4.470 -0.003 0.000 0.230 90 S C 1.104 175.726 174.600 0.037 0.000 1.014 90 S CA -0.058 58.161 58.200 0.031 0.000 0.957 90 S CB -0.381 62.843 63.200 0.040 0.000 0.784 90 S HN 0.153 nan 8.310 nan 0.000 0.499 91 L N 2.833 124.066 121.223 0.017 0.000 2.452 91 L HA 0.307 4.645 4.340 -0.003 0.000 0.267 91 L C 0.213 177.056 176.870 -0.045 0.000 1.188 91 L CA -0.643 54.210 54.840 0.022 0.000 0.821 91 L CB 0.149 42.236 42.059 0.047 0.000 1.102 91 L HN 0.395 nan 8.230 nan 0.000 0.470 92 D N 0.783 121.165 120.400 -0.030 0.000 2.377 92 D HA 0.258 4.896 4.640 -0.003 0.000 0.245 92 D C 0.848 177.077 176.300 -0.119 0.000 1.196 92 D CA -0.158 53.798 54.000 -0.073 0.000 0.962 92 D CB 0.911 41.657 40.800 -0.091 0.000 1.127 92 D HN 0.529 nan 8.370 nan 0.000 0.471 93 A N 0.435 123.189 122.820 -0.111 0.000 1.940 93 A HA -0.147 4.171 4.320 -0.003 0.000 0.219 93 A C 2.098 179.600 177.584 -0.137 0.000 1.176 93 A CA 1.539 53.514 52.037 -0.103 0.000 0.631 93 A CB -0.966 18.009 19.000 -0.041 0.000 0.814 93 A HN 0.427 nan 8.150 nan 0.000 0.446 94 V N -0.609 119.159 119.914 -0.244 0.000 2.379 94 V HA -0.199 3.919 4.120 -0.003 0.000 0.245 94 V C 2.610 178.427 176.094 -0.462 0.000 1.044 94 V CA 2.204 64.191 62.300 -0.522 0.000 1.036 94 V CB -0.703 30.696 31.823 -0.707 0.000 0.664 94 V HN 0.516 nan 8.190 nan 0.000 0.453 95 R N -0.115 120.212 120.500 -0.288 0.000 2.115 95 R HA -0.016 4.322 4.340 -0.003 0.000 0.226 95 R C 2.411 178.713 176.300 0.003 0.000 1.100 95 R CA 0.865 56.894 56.100 -0.119 0.000 0.980 95 R CB -0.232 30.066 30.300 -0.003 0.000 0.875 95 R HN 0.491 nan 8.270 nan 0.000 0.445 96 R N 0.019 120.479 120.500 -0.066 0.000 2.241 96 R HA -0.031 4.307 4.340 -0.003 0.000 0.224 96 R C 1.993 178.329 176.300 0.061 0.000 1.101 96 R CA 1.160 57.242 56.100 -0.030 0.000 0.995 96 R CB -0.211 29.901 30.300 -0.313 0.000 0.870 96 R HN 0.171 nan 8.270 nan 0.000 0.463 97 A N 1.313 124.105 122.820 -0.046 0.000 1.930 97 A HA 0.111 4.429 4.320 -0.003 0.000 0.215 97 A C 2.350 179.876 177.584 -0.095 0.000 1.176 97 A CA 1.059 53.077 52.037 -0.032 0.000 0.632 97 A CB -0.356 18.655 19.000 0.019 0.000 0.819 97 A HN 0.332 nan 8.150 nan 0.000 0.445 98 A N -0.408 122.262 122.820 -0.250 0.000 1.930 98 A HA 0.031 4.349 4.320 -0.003 0.000 0.217 98 A C 2.085 179.560 177.584 -0.182 0.000 1.175 98 A CA 1.582 53.361 52.037 -0.429 0.000 0.627 98 A CB -0.550 17.737 19.000 -1.188 0.000 0.815 98 A HN 0.578 nan 8.150 nan 0.000 0.443 99 L N 0.443 121.746 121.223 0.133 0.000 2.046 99 L HA -0.096 4.242 4.340 -0.003 0.000 0.208 99 L C 2.122 179.072 176.870 0.133 0.000 1.077 99 L CA 1.743 56.762 54.840 0.298 0.000 0.747 99 L CB -0.483 41.800 42.059 0.373 0.000 0.896 99 L HN 0.456 nan 8.230 nan 0.000 0.432 100 I N -0.288 120.356 120.570 0.124 0.000 2.502 100 I HA -0.305 3.863 4.170 -0.003 0.000 0.258 100 I C 2.276 178.440 176.117 0.078 0.000 1.172 100 I CA 1.021 62.369 61.300 0.080 0.000 1.430 100 I CB -0.839 37.203 38.000 0.070 0.000 1.086 100 I HN 0.467 nan 8.210 nan 0.000 0.440 101 N N 1.446 120.180 118.700 0.056 0.000 2.083 101 N HA -0.125 4.613 4.740 -0.003 0.000 0.190 101 N C 1.992 177.585 175.510 0.139 0.000 1.047 101 N CA 1.406 54.508 53.050 0.087 0.000 0.845 101 N CB -0.095 38.420 38.487 0.047 0.000 1.025 101 N HN 0.235 nan 8.380 nan 0.000 0.428 102 M N 0.630 120.254 119.600 0.039 0.000 2.088 102 M HA -0.208 4.270 4.480 -0.003 0.000 0.256 102 M C 2.207 178.453 176.300 -0.091 0.000 1.071 102 M CA 1.541 56.773 55.300 -0.113 0.000 1.097 102 M CB -0.394 32.058 32.600 -0.247 0.000 1.315 102 M HN 0.003 nan 8.290 nan 0.000 0.406 103 V N -0.463 119.427 119.914 -0.040 0.000 2.407 103 V HA -0.274 3.844 4.120 -0.003 0.000 0.248 103 V C 2.037 178.128 176.094 -0.005 0.000 1.055 103 V CA 1.824 64.097 62.300 -0.045 0.000 1.049 103 V CB -0.836 30.958 31.823 -0.048 0.000 0.662 103 V HN 0.359 nan 8.190 nan 0.000 0.455 104 F N 0.603 120.526 119.950 -0.045 0.000 2.075 104 F HA -0.211 4.314 4.527 -0.003 0.000 0.297 104 F C 2.591 178.400 175.800 0.014 0.000 1.113 104 F CA 2.387 60.379 58.000 -0.015 0.000 1.218 104 F CB -0.277 38.729 39.000 0.011 0.000 0.984 104 F HN 0.107 nan 8.300 nan 0.000 0.472 105 Q N 0.142 120.098 119.800 0.260 0.000 1.942 105 Q HA -0.229 4.109 4.340 -0.003 0.000 0.203 105 Q C 2.257 178.293 176.000 0.061 0.000 0.987 105 Q CA 2.547 58.472 55.803 0.204 0.000 0.844 105 Q CB -0.245 28.662 28.738 0.282 0.000 0.911 105 Q HN 0.581 nan 8.270 nan 0.000 0.423 106 M N -1.748 117.855 119.600 0.005 0.000 2.435 106 M HA 0.305 4.783 4.480 -0.003 0.000 0.265 106 M C 0.716 176.985 176.300 -0.051 0.000 1.104 106 M CA 1.216 56.506 55.300 -0.017 0.000 1.140 106 M CB 0.525 33.122 32.600 -0.006 0.000 1.372 106 M HN 0.224 nan 8.290 nan 0.000 0.456 107 G N 1.322 110.074 108.800 -0.079 0.000 2.587 107 G HA2 -0.156 3.802 3.960 -0.003 0.000 0.686 107 G HA3 -0.156 3.802 3.960 -0.003 0.000 0.686 107 G C -0.148 174.706 174.900 -0.075 0.000 1.236 107 G CA -0.041 45.006 45.100 -0.090 0.000 0.820 107 G HN 0.456 nan 8.290 nan 0.000 0.645 108 E N -0.555 119.598 120.200 -0.079 0.000 2.119 108 E HA -0.287 4.061 4.350 -0.003 0.000 0.221 108 E C 2.514 179.086 176.600 -0.047 0.000 1.062 108 E CA 2.864 59.223 56.400 -0.069 0.000 0.894 108 E CB -0.257 29.402 29.700 -0.069 0.000 0.785 108 E HN 0.643 nan 8.360 nan 0.000 0.472 109 T N -0.662 113.871 114.554 -0.036 0.000 2.544 109 T HA -0.219 4.129 4.350 -0.003 0.000 0.264 109 T C 1.642 176.352 174.700 0.016 0.000 1.096 109 T CA 1.925 64.017 62.100 -0.015 0.000 1.181 109 T CB -0.924 67.933 68.868 -0.019 0.000 0.864 109 T HN 0.507 nan 8.240 nan 0.000 0.415 110 G N 0.500 109.316 108.800 0.026 0.000 2.469 110 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.220 110 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.220 110 G C 1.638 176.640 174.900 0.171 0.000 1.136 110 G CA 1.424 46.582 45.100 0.096 0.000 0.759 110 G HN 0.520 nan 8.290 nan 0.000 0.562 111 V N 0.760 120.689 119.914 0.024 0.000 2.649 111 V HA 0.146 4.264 4.120 -0.003 0.000 0.248 111 V C 3.157 179.275 176.094 0.040 0.000 1.054 111 V CA 1.306 63.564 62.300 -0.070 0.000 1.073 111 V CB -0.691 30.998 31.823 -0.223 0.000 0.699 111 V HN 0.424 nan 8.190 nan 0.000 0.463 112 A N 1.559 124.395 122.820 0.026 0.000 1.940 112 A HA -0.112 4.206 4.320 -0.003 0.000 0.219 112 A C 2.293 179.926 177.584 0.082 0.000 1.176 112 A CA 1.829 53.882 52.037 0.027 0.000 0.631 112 A CB -1.274 17.730 19.000 0.005 0.000 0.814 112 A HN 0.586 nan 8.150 nan 0.000 0.446 113 G N -2.078 106.797 108.800 0.124 0.000 2.615 113 G HA2 -0.033 3.925 3.960 -0.003 0.000 0.213 113 G HA3 -0.033 3.925 3.960 -0.003 0.000 0.213 113 G C 0.333 175.357 174.900 0.207 0.000 1.135 113 G CA 0.326 45.507 45.100 0.135 0.000 0.772 113 G HN 0.370 nan 8.290 nan 0.000 0.542 114 F N 1.130 121.051 119.950 -0.049 0.000 2.975 114 F HA 0.289 4.814 4.527 -0.003 0.000 0.311 114 F C 1.894 177.669 175.800 -0.042 0.000 1.239 114 F CA -1.087 56.886 58.000 -0.044 0.000 1.282 114 F CB -0.489 38.475 39.000 -0.060 0.000 1.071 114 F HN -0.075 nan 8.300 nan 0.000 0.516 115 T N 0.265 114.883 114.554 0.107 0.000 2.412 115 T HA -0.379 3.968 4.350 -0.003 0.000 0.228 115 T C 2.083 176.805 174.700 0.037 0.000 1.426 115 T CA 2.415 64.542 62.100 0.046 0.000 1.096 115 T CB -0.241 68.634 68.868 0.012 0.000 0.834 115 T HN 0.392 nan 8.240 nan 0.000 0.439 116 N N 1.020 119.735 118.700 0.026 0.000 2.036 116 N HA -0.118 4.620 4.740 -0.003 0.000 0.195 116 N C 2.274 177.797 175.510 0.021 0.000 1.037 116 N CA 1.887 54.945 53.050 0.014 0.000 0.855 116 N CB -0.651 37.840 38.487 0.007 0.000 1.033 116 N HN 0.549 nan 8.380 nan 0.000 0.423 117 S N 2.251 117.993 115.700 0.070 0.000 2.359 117 S HA -0.147 4.321 4.470 -0.003 0.000 0.222 117 S C 2.277 176.858 174.600 -0.032 0.000 1.038 117 S CA 1.006 59.231 58.200 0.042 0.000 1.051 117 S CB -1.005 62.256 63.200 0.101 0.000 0.944 117 S HN 0.214 nan 8.310 nan 0.000 0.433 118 L N 1.406 122.617 121.223 -0.019 0.000 2.230 118 L HA -0.238 4.100 4.340 -0.003 0.000 0.217 118 L C 2.889 179.726 176.870 -0.055 0.000 1.090 118 L CA 1.761 56.568 54.840 -0.054 0.000 0.771 118 L CB -0.457 41.589 42.059 -0.021 0.000 0.892 118 L HN 0.340 nan 8.230 nan 0.000 0.438 119 R N -0.355 120.119 120.500 -0.044 0.000 2.062 119 R HA -0.113 4.225 4.340 -0.003 0.000 0.226 119 R C 2.346 178.592 176.300 -0.089 0.000 1.125 119 R CA 1.278 57.345 56.100 -0.055 0.000 0.966 119 R CB -0.164 30.112 30.300 -0.041 0.000 0.861 119 R HN 0.218 nan 8.270 nan 0.000 0.433 120 M N 0.627 120.173 119.600 -0.089 0.000 2.159 120 M HA -0.151 4.327 4.480 -0.003 0.000 0.263 120 M C 2.077 178.259 176.300 -0.198 0.000 1.063 120 M CA 1.456 56.680 55.300 -0.127 0.000 1.110 120 M CB -0.040 32.513 32.600 -0.079 0.000 1.374 120 M HN 0.200 nan 8.290 nan 0.000 0.411 121 L N -0.582 120.549 121.223 -0.153 0.000 1.989 121 L HA -0.284 4.054 4.340 -0.003 0.000 0.211 121 L C 2.584 179.340 176.870 -0.191 0.000 1.071 121 L CA 1.819 56.576 54.840 -0.138 0.000 0.749 121 L CB -0.787 41.196 42.059 -0.126 0.000 0.890 121 L HN 0.374 nan 8.230 nan 0.000 0.431 122 Q N -0.232 119.493 119.800 -0.125 0.000 2.234 122 Q HA -0.255 4.083 4.340 -0.003 0.000 0.206 122 Q C 2.102 178.006 176.000 -0.159 0.000 0.980 122 Q CA 1.537 57.281 55.803 -0.099 0.000 0.869 122 Q CB 0.015 28.718 28.738 -0.058 0.000 0.912 122 Q HN 0.515 nan 8.270 nan 0.000 0.436 123 Q N -0.245 119.428 119.800 -0.212 0.000 2.378 123 Q HA -0.012 4.326 4.340 -0.003 0.000 0.205 123 Q C -0.112 175.673 176.000 -0.360 0.000 0.954 123 Q CA 0.611 56.279 55.803 -0.225 0.000 0.901 123 Q CB 0.444 29.069 28.738 -0.188 0.000 0.981 123 Q HN 0.272 nan 8.270 nan 0.000 0.483 124 K N -0.003 120.033 120.400 -0.606 0.000 3.338 124 K HA -0.152 4.166 4.320 -0.003 0.000 0.292 124 K C -0.882 174.888 176.600 -1.383 0.000 1.268 124 K CA 0.383 55.929 56.287 -1.236 0.000 0.853 124 K CB -1.242 30.822 32.500 -0.725 0.000 1.342 124 K HN 0.218 nan 8.250 nan 0.000 0.501 125 R N 0.208 120.225 120.500 -0.803 0.000 3.701 125 R HA 0.111 4.449 4.340 -0.003 0.000 0.210 125 R C 0.769 176.918 176.300 -0.252 0.000 1.598 125 R CA -0.306 55.513 56.100 -0.468 0.000 1.427 125 R CB -0.560 29.600 30.300 -0.233 0.000 1.339 125 R HN 0.264 nan 8.270 nan 0.000 0.720 126 W N 1.075 122.372 121.300 -0.006 0.000 2.302 126 W HA -0.261 4.398 4.660 -0.003 0.000 0.320 126 W C 1.370 177.905 176.519 0.027 0.000 1.241 126 W CA 0.723 58.077 57.345 0.014 0.000 1.264 126 W CB -0.187 29.291 29.460 0.030 0.000 1.154 126 W HN 0.416 nan 8.180 nan 0.000 0.483 127 D N 0.438 121.005 120.400 0.279 0.000 2.095 127 D HA -0.190 4.448 4.640 -0.003 0.000 0.192 127 D C 1.738 178.104 176.300 0.109 0.000 0.990 127 D CA 1.906 56.004 54.000 0.164 0.000 0.836 127 D CB -0.682 40.185 40.800 0.112 0.000 0.979 127 D HN 0.297 nan 8.370 nan 0.000 0.447 128 E N 1.007 121.241 120.200 0.057 0.000 2.082 128 E HA -0.273 4.075 4.350 -0.003 0.000 0.215 128 E C 2.146 178.773 176.600 0.046 0.000 1.048 128 E CA 1.595 58.013 56.400 0.029 0.000 0.869 128 E CB -0.235 29.457 29.700 -0.012 0.000 0.773 128 E HN 0.245 nan 8.360 nan 0.000 0.466 129 A N 1.325 124.175 122.820 0.051 0.000 1.903 129 A HA -0.296 4.022 4.320 -0.003 0.000 0.219 129 A C 2.390 180.040 177.584 0.110 0.000 1.191 129 A CA 2.446 54.520 52.037 0.063 0.000 0.638 129 A CB -1.153 17.878 19.000 0.052 0.000 0.823 129 A HN 0.371 nan 8.150 nan 0.000 0.451 130 A N -0.390 122.518 122.820 0.147 0.000 1.873 130 A HA -0.221 4.097 4.320 -0.003 0.000 0.219 130 A C 2.238 179.877 177.584 0.091 0.000 1.269 130 A CA 3.228 55.359 52.037 0.156 0.000 0.671 130 A CB -1.534 17.562 19.000 0.160 0.000 0.842 130 A HN 0.989 nan 8.150 nan 0.000 0.460 131 V N 0.162 120.106 119.914 0.050 0.000 2.594 131 V HA -0.263 3.855 4.120 -0.003 0.000 0.253 131 V C 2.217 178.316 176.094 0.007 0.000 1.069 131 V CA 2.100 64.401 62.300 0.002 0.000 1.082 131 V CB -1.340 30.486 31.823 0.004 0.000 0.680 131 V HN 0.661 nan 8.190 nan 0.000 0.469 132 N N 0.464 119.191 118.700 0.045 0.000 2.084 132 N HA -0.119 4.619 4.740 -0.003 0.000 0.190 132 N C 1.938 177.516 175.510 0.112 0.000 1.030 132 N CA 1.515 54.601 53.050 0.060 0.000 0.849 132 N CB -0.073 38.453 38.487 0.065 0.000 1.012 132 N HN 0.439 nan 8.380 nan 0.000 0.423 133 L N 1.019 122.345 121.223 0.171 0.000 2.079 133 L HA -0.163 4.175 4.340 -0.003 0.000 0.210 133 L C 2.430 179.443 176.870 0.238 0.000 1.081 133 L CA 1.103 56.135 54.840 0.320 0.000 0.752 133 L CB -0.520 41.749 42.059 0.350 0.000 0.896 133 L HN 0.205 nan 8.230 nan 0.000 0.433 134 A N 0.243 123.036 122.820 -0.045 0.000 2.131 134 A HA -0.160 4.158 4.320 -0.003 0.000 0.220 134 A C 0.698 178.041 177.584 -0.403 0.000 1.158 134 A CA 1.131 52.871 52.037 -0.495 0.000 0.665 134 A CB -0.406 18.297 19.000 -0.495 0.000 0.795 134 A HN 0.441 nan 8.150 nan 0.000 0.460 135 K N 0.535 120.903 120.400 -0.053 0.000 2.559 135 K HA 0.568 4.886 4.320 -0.003 0.000 0.249 135 K C -1.205 175.455 176.600 0.101 0.000 0.958 135 K CA 0.002 56.308 56.287 0.032 0.000 0.901 135 K CB 1.534 34.040 32.500 0.009 0.000 1.124 135 K HN 0.176 nan 8.250 nan 0.000 0.437 136 S N 1.094 116.901 115.700 0.179 0.000 2.635 136 S HA 0.145 4.613 4.470 -0.003 0.000 0.327 136 S C 0.502 175.259 174.600 0.262 0.000 0.917 136 S CA -1.214 57.083 58.200 0.163 0.000 0.827 136 S CB 1.145 64.527 63.200 0.304 0.000 1.065 136 S HN 0.821 nan 8.310 nan 0.000 0.474 137 R N 1.147 121.751 120.500 0.173 0.000 2.327 137 R HA -0.313 4.025 4.340 -0.003 0.000 0.239 137 R C 1.521 178.007 176.300 0.310 0.000 1.085 137 R CA 3.052 59.275 56.100 0.204 0.000 0.890 137 R CB -1.026 29.369 30.300 0.158 0.000 0.983 137 R HN 0.761 nan 8.270 nan 0.000 0.419 138 W N 0.177 121.613 121.300 0.227 0.000 1.559 138 W HA -0.391 4.267 4.660 -0.003 0.000 0.279 138 W C 2.002 178.672 176.519 0.253 0.000 0.918 138 W CA 2.344 59.848 57.345 0.266 0.000 0.903 138 W CB -1.689 28.005 29.460 0.390 0.000 0.937 138 W HN 0.393 nan 8.180 nan 0.000 0.562 139 Y N 1.387 121.575 120.300 -0.187 0.000 2.418 139 Y HA -0.404 4.144 4.550 -0.003 0.000 0.268 139 Y C 1.180 176.982 175.900 -0.164 0.000 1.342 139 Y CA 2.920 60.815 58.100 -0.342 0.000 1.094 139 Y CB -1.099 37.327 38.460 -0.057 0.000 0.883 139 Y HN 0.274 nan 8.280 nan 0.000 0.542 140 N N -0.724 117.984 118.700 0.014 0.000 2.598 140 N HA 0.185 4.923 4.740 -0.003 0.000 0.309 140 N C 0.286 175.781 175.510 -0.025 0.000 1.645 140 N CA -0.072 52.936 53.050 -0.069 0.000 0.936 140 N CB 0.909 39.452 38.487 0.093 0.000 1.323 140 N HN 0.182 nan 8.380 nan 0.000 0.497 141 Q N -0.624 119.141 119.800 -0.058 0.000 2.225 141 Q HA 0.151 4.489 4.340 -0.003 0.000 0.230 141 Q C -0.383 175.594 176.000 -0.038 0.000 0.729 141 Q CA 0.927 56.730 55.803 -0.000 0.000 0.918 141 Q CB 0.876 29.676 28.738 0.104 0.000 1.262 141 Q HN 0.391 nan 8.270 nan 0.000 0.473 142 T N -2.026 112.450 114.554 -0.130 0.000 3.298 142 T HA 0.376 4.724 4.350 -0.003 0.000 0.318 142 T C -2.584 171.902 174.700 -0.357 0.000 1.165 142 T CA -1.348 60.651 62.100 -0.168 0.000 1.557 142 T CB 1.373 70.216 68.868 -0.042 0.000 0.898 142 T HN -0.136 nan 8.240 nan 0.000 0.585 143 P HA 0.030 nan 4.420 nan 0.000 0.222 143 P C 1.280 178.345 177.300 -0.391 0.000 1.153 143 P CA 0.711 63.452 63.100 -0.599 0.000 0.798 143 P CB 0.188 31.466 31.700 -0.703 0.000 0.796 144 N N -0.016 118.536 118.700 -0.247 0.000 2.216 144 N HA -0.098 4.640 4.740 -0.003 0.000 0.183 144 N C 1.951 177.370 175.510 -0.153 0.000 1.017 144 N CA 0.676 53.619 53.050 -0.178 0.000 0.861 144 N CB -0.410 37.999 38.487 -0.131 0.000 0.986 144 N HN 0.184 nan 8.380 nan 0.000 0.428 145 R N 1.339 121.759 120.500 -0.132 0.000 2.082 145 R HA -0.078 4.260 4.340 -0.003 0.000 0.234 145 R C 2.208 178.450 176.300 -0.096 0.000 1.136 145 R CA 1.613 57.689 56.100 -0.039 0.000 0.935 145 R CB -0.318 30.018 30.300 0.059 0.000 0.842 145 R HN 0.130 nan 8.270 nan 0.000 0.430 146 A N 1.526 124.092 122.820 -0.423 0.000 1.903 146 A HA -0.256 4.062 4.320 -0.003 0.000 0.219 146 A C 2.018 179.514 177.584 -0.148 0.000 1.191 146 A CA 2.231 53.833 52.037 -0.725 0.000 0.638 146 A CB -0.535 17.934 19.000 -0.884 0.000 0.823 146 A HN 0.479 nan 8.150 nan 0.000 0.451 147 K N -0.579 119.767 120.400 -0.090 0.000 2.280 147 K HA -0.119 4.199 4.320 -0.003 0.000 0.202 147 K C 2.153 178.768 176.600 0.025 0.000 1.047 147 K CA 1.273 57.580 56.287 0.033 0.000 0.942 147 K CB -0.153 32.357 32.500 0.016 0.000 0.739 147 K HN 0.475 nan 8.250 nan 0.000 0.457 148 R N 0.442 120.945 120.500 0.005 0.000 2.055 148 R HA -0.040 4.298 4.340 -0.003 0.000 0.228 148 R C 2.336 178.762 176.300 0.209 0.000 1.143 148 R CA 1.209 57.323 56.100 0.024 0.000 0.945 148 R CB -0.613 29.532 30.300 -0.258 0.000 0.841 148 R HN -0.028 nan 8.270 nan 0.000 0.429 149 V N 1.772 121.828 119.914 0.237 0.000 2.332 149 V HA -0.243 3.875 4.120 -0.003 0.000 0.248 149 V C 2.288 178.408 176.094 0.043 0.000 1.055 149 V CA 1.751 64.119 62.300 0.113 0.000 1.038 149 V CB -0.437 31.548 31.823 0.270 0.000 0.651 149 V HN 0.284 nan 8.190 nan 0.000 0.450 150 I N -0.133 120.580 120.570 0.237 0.000 2.567 150 I HA -0.202 3.966 4.170 -0.003 0.000 0.257 150 I C 2.352 178.586 176.117 0.196 0.000 1.184 150 I CA 1.505 62.991 61.300 0.310 0.000 1.451 150 I CB -0.359 37.804 38.000 0.271 0.000 1.089 150 I HN 0.342 nan 8.210 nan 0.000 0.441 151 T N -0.492 114.130 114.554 0.113 0.000 2.852 151 T HA -0.095 4.253 4.350 -0.003 0.000 0.256 151 T C 1.907 176.611 174.700 0.007 0.000 1.038 151 T CA 1.723 63.864 62.100 0.068 0.000 1.141 151 T CB -0.251 68.650 68.868 0.055 0.000 0.869 151 T HN 0.341 nan 8.240 nan 0.000 0.439 152 T N 2.123 116.655 114.554 -0.036 0.000 2.759 152 T HA -0.088 4.260 4.350 -0.003 0.000 0.269 152 T C 1.559 176.098 174.700 -0.269 0.000 1.042 152 T CA 1.103 63.082 62.100 -0.202 0.000 1.140 152 T CB -0.521 68.168 68.868 -0.299 0.000 0.864 152 T HN 0.198 nan 8.240 nan 0.000 0.455 153 F N 1.358 121.252 119.950 -0.093 0.000 2.113 153 F HA 0.120 4.645 4.527 -0.003 0.000 0.297 153 F C 2.553 178.198 175.800 -0.258 0.000 1.103 153 F CA 0.251 58.161 58.000 -0.150 0.000 1.248 153 F CB -0.748 38.272 39.000 0.034 0.000 0.999 153 F HN -0.003 nan 8.300 nan 0.000 0.475 154 R N 0.022 120.571 120.500 0.081 0.000 2.171 154 R HA -0.244 4.093 4.340 -0.003 0.000 0.226 154 R C 2.306 178.513 176.300 -0.155 0.000 1.113 154 R CA 2.941 59.056 56.100 0.026 0.000 0.887 154 R CB -0.978 29.375 30.300 0.088 0.000 0.830 154 R HN 0.390 nan 8.270 nan 0.000 0.432 155 T N -2.434 112.038 114.554 -0.137 0.000 3.085 155 T HA 0.078 4.426 4.350 -0.003 0.000 0.263 155 T C 1.150 175.695 174.700 -0.257 0.000 1.127 155 T CA 0.776 62.784 62.100 -0.153 0.000 1.103 155 T CB 0.027 68.847 68.868 -0.081 0.000 0.921 155 T HN 0.617 nan 8.240 nan 0.000 0.510 156 G N 1.683 110.265 108.800 -0.363 0.000 2.323 156 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.292 156 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.292 156 G C 0.222 174.911 174.900 -0.353 0.000 1.040 156 G CA 0.902 45.748 45.100 -0.423 0.000 0.942 156 G HN 1.311 nan 8.290 nan 0.000 0.506 157 T N -5.167 109.189 114.554 -0.329 0.000 2.654 157 T HA 0.606 4.954 4.350 -0.003 0.000 0.289 157 T C 0.157 174.678 174.700 -0.298 0.000 1.062 157 T CA -0.349 61.574 62.100 -0.295 0.000 1.041 157 T CB 0.968 69.790 68.868 -0.078 0.000 1.417 157 T HN 0.387 nan 8.240 nan 0.000 0.510 158 W N 0.311 121.612 121.300 0.002 0.000 3.102 158 W HA 0.333 4.992 4.660 -0.003 0.000 0.401 158 W C 0.670 177.245 176.519 0.093 0.000 1.070 158 W CA -0.518 56.858 57.345 0.053 0.000 1.921 158 W CB -0.056 29.425 29.460 0.034 0.000 1.118 158 W HN 0.650 nan 8.180 nan 0.000 0.647 159 D N 1.116 121.658 120.400 0.237 0.000 2.228 159 D HA -0.200 4.438 4.640 -0.003 0.000 0.203 159 D C 2.169 178.538 176.300 0.115 0.000 0.988 159 D CA 1.697 55.784 54.000 0.145 0.000 0.864 159 D CB -0.308 40.538 40.800 0.077 0.000 0.928 159 D HN 0.211 nan 8.370 nan 0.000 0.469 160 A N -0.865 122.041 122.820 0.142 0.000 2.169 160 A HA -0.035 4.283 4.320 -0.003 0.000 0.212 160 A C 0.816 178.320 177.584 -0.133 0.000 1.153 160 A CA 0.339 52.377 52.037 0.002 0.000 0.756 160 A CB -0.250 18.750 19.000 0.001 0.000 0.813 160 A HN 0.216 nan 8.150 nan 0.000 0.471 161 Y N 0.001 120.377 120.300 0.126 0.000 2.636 161 Y HA 0.346 4.894 4.550 -0.003 0.000 0.260 161 Y C 0.700 176.630 175.900 0.049 0.000 1.177 161 Y CA -0.206 57.955 58.100 0.103 0.000 1.209 161 Y CB 0.183 38.742 38.460 0.165 0.000 1.166 161 Y HN 0.105 nan 8.280 nan 0.000 0.531 162 K N 0.000 120.464 120.400 0.107 0.000 2.780 162 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 162 K CA 0.000 56.340 56.287 0.088 0.000 0.838 162 K CB 0.000 32.559 32.500 0.098 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543