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 7at1_1_D DATA FIRST_RESID 8 DATA SEQUENCE GVEAIKRGTV IDHIPAQIGF KLLSLFKLTE TDQRITIGLN LPSGEMGRKD DATA SEQUENCE LIKIENTFLS EDQVDQLALY APQATVNRID NYEVVGKSRP SLPERIDNVL DATA SEQUENCE VCPNSNCISH AEPVSSSFAV RKRANDIALK CKYCEKEFSH NVVLAN 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 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 8 G C 0.000 174.916 174.900 0.027 0.000 0.946 8 G CA 0.000 45.125 45.100 0.042 0.000 0.502 9 V N 1.188 121.113 119.914 0.017 0.000 2.267 9 V HA 0.585 4.705 4.120 -0.000 0.000 0.254 9 V C 0.220 176.319 176.094 0.009 0.000 1.144 9 V CA 1.300 63.605 62.300 0.008 0.000 0.992 9 V CB -0.713 31.110 31.823 -0.001 0.000 1.199 9 V HN 1.262 nan 8.190 nan 0.000 0.493 10 E N 4.104 124.315 120.200 0.018 0.000 0.000 10 E HA 0.199 4.548 4.350 -0.000 0.000 0.000 10 E C -0.781 175.846 176.600 0.045 0.000 0.000 10 E CA 0.798 57.212 56.400 0.023 0.000 0.000 10 E CB -0.990 28.715 29.700 0.009 0.000 0.000 10 E HN 1.839 nan 8.360 nan 0.000 0.000 11 A N 0.422 123.277 122.820 0.058 0.000 2.565 11 A HA 0.662 4.982 4.320 -0.000 0.000 0.298 11 A C -1.062 176.566 177.584 0.073 0.000 1.062 11 A CA -0.215 51.888 52.037 0.110 0.000 0.723 11 A CB 0.696 19.823 19.000 0.213 0.000 1.282 11 A HN 1.196 nan 8.150 nan 0.000 0.400 12 I N -0.318 120.228 120.570 -0.039 0.000 2.686 12 I HA 0.544 4.714 4.170 -0.000 0.000 0.295 12 I C 0.578 176.361 176.117 -0.556 0.000 1.114 12 I CA -0.900 60.294 61.300 -0.178 0.000 1.038 12 I CB 2.204 40.112 38.000 -0.154 0.000 1.238 12 I HN 0.819 nan 8.210 nan 0.000 0.420 13 K N 4.306 124.317 120.400 -0.648 0.000 1.975 13 K HA 0.060 4.380 4.320 -0.000 0.000 0.210 13 K C 0.876 177.213 176.600 -0.438 0.000 1.041 13 K CA 0.838 56.558 56.287 -0.944 0.000 0.942 13 K CB 0.256 32.520 32.500 -0.394 0.000 0.729 13 K HN 0.789 nan 8.250 nan 0.000 0.439 14 R N -0.682 119.692 120.500 -0.210 0.000 2.778 14 R HA 0.465 4.805 4.340 -0.000 0.000 0.277 14 R C -1.011 175.192 176.300 -0.163 0.000 0.977 14 R CA -0.068 55.991 56.100 -0.067 0.000 0.950 14 R CB 2.053 32.397 30.300 0.073 0.000 1.165 14 R HN 0.481 nan 8.270 nan 0.000 0.474 15 G N 0.543 109.153 108.800 -0.317 0.000 2.369 15 G HA2 0.106 4.066 3.960 -0.000 0.000 0.293 15 G HA3 0.106 4.066 3.960 -0.000 0.000 0.293 15 G C -1.540 172.933 174.900 -0.712 0.000 1.301 15 G CA -0.777 43.941 45.100 -0.636 0.000 0.913 15 G HN 0.559 nan 8.290 nan 0.000 0.540 16 T N -0.212 114.007 114.554 -0.557 0.000 2.856 16 T HA 0.659 5.009 4.350 -0.000 0.000 0.283 16 T C -0.509 174.102 174.700 -0.148 0.000 1.008 16 T CA -0.453 61.464 62.100 -0.305 0.000 0.997 16 T CB 1.905 70.611 68.868 -0.270 0.000 0.992 16 T HN 0.832 nan 8.240 nan 0.000 0.454 17 V N 4.018 123.890 119.914 -0.070 0.000 2.448 17 V HA 0.481 4.601 4.120 -0.000 0.000 0.295 17 V C -0.368 175.725 176.094 -0.003 0.000 1.025 17 V CA -0.811 61.466 62.300 -0.039 0.000 0.859 17 V CB 1.474 33.277 31.823 -0.033 0.000 0.988 17 V HN 0.785 nan 8.190 nan 0.000 0.431 18 I N 4.095 124.670 120.570 0.008 0.000 2.306 18 I HA 0.395 4.565 4.170 -0.000 0.000 0.288 18 I C -0.197 175.933 176.117 0.021 0.000 1.036 18 I CA -0.104 61.221 61.300 0.041 0.000 1.221 18 I CB 1.148 39.186 38.000 0.063 0.000 1.385 18 I HN 0.568 nan 8.210 nan 0.000 0.472 19 D N 3.432 123.845 120.400 0.022 0.000 2.440 19 D HA 0.334 4.974 4.640 -0.000 0.000 0.258 19 D C 0.135 176.449 176.300 0.024 0.000 1.092 19 D CA -0.167 53.792 54.000 -0.068 0.000 1.016 19 D CB 0.625 41.319 40.800 -0.178 0.000 1.141 19 D HN 0.546 nan 8.370 nan 0.000 0.552 20 H N -1.261 117.824 119.070 0.024 0.000 2.791 20 H HA -0.162 4.394 4.556 -0.000 0.000 0.302 20 H C -0.365 174.980 175.328 0.029 0.000 1.198 20 H CA 0.395 56.458 56.048 0.025 0.000 1.145 20 H CB -1.718 28.060 29.762 0.027 0.000 1.385 20 H HN 0.238 nan 8.280 nan 0.000 0.409 21 I N 1.327 121.955 120.570 0.097 0.000 2.441 21 I HA 0.196 4.366 4.170 -0.000 0.000 0.287 21 I C -1.802 174.351 176.117 0.061 0.000 1.049 21 I CA -1.936 59.408 61.300 0.074 0.000 1.381 21 I CB 0.877 38.902 38.000 0.042 0.000 1.409 21 I HN -0.101 nan 8.210 nan 0.000 0.523 22 P HA 0.028 nan 4.420 nan 0.000 0.269 22 P C -0.528 176.790 177.300 0.031 0.000 1.209 22 P CA -0.275 62.853 63.100 0.047 0.000 0.776 22 P CB 0.525 32.256 31.700 0.051 0.000 0.876 23 A N 2.847 125.680 122.820 0.023 0.000 2.565 23 A HA 0.026 4.346 4.320 -0.000 0.000 0.237 23 A C 0.944 178.531 177.584 0.005 0.000 1.053 23 A CA 0.560 52.602 52.037 0.009 0.000 0.755 23 A CB -0.676 18.326 19.000 0.003 0.000 0.980 23 A HN 0.602 nan 8.150 nan 0.000 0.506 24 Q N 0.114 119.912 119.800 -0.004 0.000 2.414 24 Q HA -0.240 4.100 4.340 -0.000 0.000 0.150 24 Q C 1.037 177.044 176.000 0.012 0.000 1.083 24 Q CA 1.972 57.772 55.803 -0.006 0.000 1.241 24 Q CB -1.655 27.076 28.738 -0.012 0.000 1.177 24 Q HN 0.754 nan 8.270 nan 0.000 0.985 25 I N -0.282 120.296 120.570 0.012 0.000 2.286 25 I HA -0.157 4.013 4.170 -0.000 0.000 0.248 25 I C 2.320 178.424 176.117 -0.021 0.000 1.115 25 I CA 1.971 63.269 61.300 -0.003 0.000 1.392 25 I CB -1.716 36.295 38.000 0.018 0.000 1.065 25 I HN 0.444 nan 8.210 nan 0.000 0.418 26 G N 0.614 109.418 108.800 0.007 0.000 2.574 26 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.220 26 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.220 26 G C 1.821 176.743 174.900 0.037 0.000 1.173 26 G CA 0.990 46.096 45.100 0.010 0.000 0.772 26 G HN 0.371 nan 8.290 nan 0.000 0.585 27 F N 1.300 121.188 119.950 -0.103 0.000 2.186 27 F HA 0.065 4.592 4.527 -0.000 0.000 0.299 27 F C 2.820 178.532 175.800 -0.147 0.000 1.090 27 F CA 1.539 59.475 58.000 -0.107 0.000 1.307 27 F CB 0.095 39.047 39.000 -0.080 0.000 1.019 27 F HN 0.070 nan 8.300 nan 0.000 0.489 28 K N 0.280 120.679 120.400 -0.002 0.000 2.057 28 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 28 K C 1.996 178.381 176.600 -0.359 0.000 1.049 28 K CA 1.522 57.703 56.287 -0.175 0.000 0.931 28 K CB -0.386 32.004 32.500 -0.183 0.000 0.714 28 K HN 0.324 nan 8.250 nan 0.000 0.440 29 L N 0.996 121.983 121.223 -0.394 0.000 2.042 29 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 29 L C 2.436 178.965 176.870 -0.568 0.000 1.076 29 L CA 0.759 55.214 54.840 -0.641 0.000 0.749 29 L CB -0.456 41.296 42.059 -0.511 0.000 0.893 29 L HN 0.265 nan 8.230 nan 0.000 0.432 30 L N -0.379 120.625 121.223 -0.364 0.000 2.013 30 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 30 L C 2.641 179.322 176.870 -0.314 0.000 1.073 30 L CA 2.018 56.678 54.840 -0.299 0.000 0.753 30 L CB -0.804 41.059 42.059 -0.328 0.000 0.890 30 L HN 0.286 nan 8.230 nan 0.000 0.432 31 S N -0.189 115.271 115.700 -0.401 0.000 2.345 31 S HA -0.120 4.350 4.470 -0.000 0.000 0.220 31 S C 2.013 176.490 174.600 -0.204 0.000 1.031 31 S CA 0.923 58.934 58.200 -0.314 0.000 0.996 31 S CB -0.279 62.721 63.200 -0.332 0.000 0.882 31 S HN 0.366 nan 8.310 nan 0.000 0.445 32 L N 0.309 121.375 121.223 -0.261 0.000 2.013 32 L HA -0.101 4.239 4.340 -0.000 0.000 0.212 32 L C 1.636 178.584 176.870 0.130 0.000 1.073 32 L CA 1.580 56.329 54.840 -0.152 0.000 0.753 32 L CB -0.542 41.291 42.059 -0.377 0.000 0.890 32 L HN 0.341 nan 8.230 nan 0.000 0.432 33 F N -0.280 119.621 119.950 -0.082 0.000 2.664 33 F HA 0.088 4.615 4.527 -0.000 0.000 0.301 33 F C 0.671 176.440 175.800 -0.052 0.000 1.126 33 F CA -0.609 57.364 58.000 -0.045 0.000 1.373 33 F CB 0.157 39.138 39.000 -0.030 0.000 1.042 33 F HN 0.015 nan 8.300 nan 0.000 0.535 34 K N 0.702 121.149 120.400 0.078 0.000 2.975 34 K HA -0.242 4.077 4.320 -0.000 0.000 0.257 34 K C 0.840 177.446 176.600 0.009 0.000 1.005 34 K CA 0.359 56.656 56.287 0.016 0.000 0.738 34 K CB -2.059 30.458 32.500 0.027 0.000 1.236 34 K HN 0.510 nan 8.250 nan 0.000 0.483 35 L N 0.276 121.505 121.223 0.010 0.000 2.450 35 L HA -0.125 4.215 4.340 -0.000 0.000 0.224 35 L C 2.202 179.057 176.870 -0.025 0.000 1.149 35 L CA 1.773 56.616 54.840 0.005 0.000 0.816 35 L CB -0.643 41.421 42.059 0.009 0.000 0.932 35 L HN 0.320 nan 8.230 nan 0.000 0.449 36 T N -3.712 110.812 114.554 -0.049 0.000 3.055 36 T HA -0.072 4.278 4.350 -0.000 0.000 0.265 36 T C 1.047 175.730 174.700 -0.029 0.000 1.111 36 T CA 0.284 62.355 62.100 -0.048 0.000 1.118 36 T CB -0.193 68.628 68.868 -0.078 0.000 0.909 36 T HN 0.080 nan 8.240 nan 0.000 0.501 37 E N 1.806 121.994 120.200 -0.020 0.000 2.773 37 E HA 0.299 4.649 4.350 -0.000 0.000 0.302 37 E C 0.043 176.638 176.600 -0.007 0.000 1.574 37 E CA 0.058 56.451 56.400 -0.012 0.000 1.775 37 E CB -0.403 29.293 29.700 -0.007 0.000 1.413 37 E HN 0.319 nan 8.360 nan 0.000 0.471 38 T N -1.253 113.295 114.554 -0.010 0.000 2.804 38 T HA 0.231 4.581 4.350 -0.000 0.000 0.290 38 T C -0.327 174.368 174.700 -0.007 0.000 1.099 38 T CA -0.646 61.449 62.100 -0.008 0.000 1.011 38 T CB 1.349 70.210 68.868 -0.011 0.000 1.291 38 T HN 0.050 nan 8.240 nan 0.000 0.523 39 D N -0.147 120.249 120.400 -0.006 0.000 2.520 39 D HA 0.169 4.809 4.640 -0.000 0.000 0.223 39 D C -0.343 175.952 176.300 -0.007 0.000 1.186 39 D CA 0.090 54.087 54.000 -0.005 0.000 0.821 39 D CB 0.812 41.611 40.800 -0.002 0.000 1.072 39 D HN 0.360 nan 8.370 nan 0.000 0.518 40 Q N 0.268 120.061 119.800 -0.012 0.000 2.180 40 Q HA 0.326 4.666 4.340 -0.000 0.000 0.241 40 Q C 0.185 176.173 176.000 -0.019 0.000 0.970 40 Q CA -0.459 55.335 55.803 -0.016 0.000 0.919 40 Q CB 1.158 29.881 28.738 -0.024 0.000 1.222 40 Q HN -0.170 nan 8.270 nan 0.000 0.482 41 R N 1.282 121.770 120.500 -0.020 0.000 2.449 41 R HA 0.206 4.546 4.340 -0.000 0.000 0.296 41 R C -0.886 175.399 176.300 -0.025 0.000 1.047 41 R CA 0.282 56.372 56.100 -0.018 0.000 1.018 41 R CB -0.288 30.004 30.300 -0.014 0.000 0.962 41 R HN 0.677 nan 8.270 nan 0.000 0.428 42 I N 2.906 123.465 120.570 -0.019 0.000 2.509 42 I HA 0.260 4.430 4.170 -0.000 0.000 0.293 42 I C -0.156 175.954 176.117 -0.012 0.000 1.020 42 I CA -0.760 60.528 61.300 -0.021 0.000 1.088 42 I CB 2.405 40.394 38.000 -0.019 0.000 1.267 42 I HN 0.383 nan 8.210 nan 0.000 0.430 43 T N 6.512 121.058 114.554 -0.013 0.000 2.809 43 T HA 0.636 4.986 4.350 -0.000 0.000 0.284 43 T C -0.451 174.246 174.700 -0.004 0.000 0.992 43 T CA -0.335 61.762 62.100 -0.006 0.000 0.957 43 T CB 1.332 70.196 68.868 -0.008 0.000 0.942 43 T HN 0.196 nan 8.240 nan 0.000 0.439 44 I N 2.468 123.041 120.570 0.006 0.000 2.389 44 I HA 0.526 4.696 4.170 -0.000 0.000 0.288 44 I C 0.709 176.832 176.117 0.009 0.000 0.999 44 I CA -0.458 60.851 61.300 0.013 0.000 1.129 44 I CB 1.721 39.744 38.000 0.039 0.000 1.288 44 I HN 0.748 nan 8.210 nan 0.000 0.444 45 G N 7.259 116.060 108.800 0.001 0.000 2.504 45 G HA2 0.612 4.572 3.960 -0.000 0.000 0.326 45 G HA3 0.612 4.572 3.960 -0.000 0.000 0.326 45 G C -0.487 174.410 174.900 -0.004 0.000 1.073 45 G CA -0.436 44.661 45.100 -0.005 0.000 1.030 45 G HN 0.455 nan 8.290 nan 0.000 0.448 46 L N 2.262 123.481 121.223 -0.006 0.000 2.276 46 L HA 0.302 4.642 4.340 -0.000 0.000 0.286 46 L C 0.436 177.294 176.870 -0.020 0.000 1.061 46 L CA -0.790 54.042 54.840 -0.014 0.000 0.807 46 L CB 1.059 43.100 42.059 -0.030 0.000 1.177 46 L HN 0.580 nan 8.230 nan 0.000 0.429 47 N N 2.480 121.169 118.700 -0.017 0.000 2.726 47 N HA -0.164 4.576 4.740 -0.000 0.000 0.253 47 N C -1.012 174.490 175.510 -0.013 0.000 1.059 47 N CA 0.463 53.503 53.050 -0.016 0.000 0.701 47 N CB -0.838 37.635 38.487 -0.025 0.000 0.899 47 N HN 0.426 nan 8.380 nan 0.000 0.548 48 L N -0.076 121.140 121.223 -0.012 0.000 2.399 48 L HA 0.541 4.881 4.340 -0.000 0.000 0.266 48 L C -1.562 175.305 176.870 -0.006 0.000 1.114 48 L CA -1.890 52.943 54.840 -0.012 0.000 0.804 48 L CB 0.510 42.559 42.059 -0.018 0.000 1.146 48 L HN 0.014 nan 8.230 nan 0.000 0.451 49 P HA 0.028 nan 4.420 nan 0.000 0.269 49 P C -0.991 176.312 177.300 0.006 0.000 1.215 49 P CA -0.088 63.013 63.100 0.002 0.000 0.780 49 P CB 0.682 32.383 31.700 0.002 0.000 0.898 50 S N -0.034 115.678 115.700 0.020 0.000 2.479 50 S HA 0.374 4.844 4.470 -0.000 0.000 0.169 50 S C 1.268 175.894 174.600 0.043 0.000 1.181 50 S CA -0.306 57.918 58.200 0.040 0.000 1.169 50 S CB 0.055 63.292 63.200 0.061 0.000 1.384 50 S HN 0.590 nan 8.310 nan 0.000 0.412 51 G N 3.733 112.553 108.800 0.035 0.000 2.869 51 G HA2 -0.463 3.497 3.960 -0.000 0.000 0.236 51 G HA3 -0.463 3.497 3.960 -0.000 0.000 0.236 51 G C 1.469 176.385 174.900 0.027 0.000 1.134 51 G CA 1.897 47.014 45.100 0.028 0.000 0.748 51 G HN 0.844 nan 8.290 nan 0.000 0.644 52 E N -0.598 119.621 120.200 0.032 0.000 2.204 52 E HA -0.060 4.290 4.350 -0.000 0.000 0.194 52 E C 1.858 178.473 176.600 0.025 0.000 0.989 52 E CA 1.131 57.547 56.400 0.026 0.000 0.824 52 E CB -0.200 29.515 29.700 0.025 0.000 0.756 52 E HN 0.441 nan 8.360 nan 0.000 0.477 53 M N -0.640 118.979 119.600 0.032 0.000 2.414 53 M HA 0.296 4.776 4.480 -0.000 0.000 0.393 53 M C 1.007 177.323 176.300 0.028 0.000 1.055 53 M CA 0.432 55.750 55.300 0.030 0.000 0.937 53 M CB 0.736 33.358 32.600 0.036 0.000 1.631 53 M HN 0.262 nan 8.290 nan 0.000 0.567 54 G N 2.754 111.569 108.800 0.026 0.000 5.359 54 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.333 54 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.333 54 G C 0.393 175.303 174.900 0.017 0.000 1.365 54 G CA 0.670 45.781 45.100 0.018 0.000 1.008 54 G HN 0.538 nan 8.290 nan 0.000 0.816 55 R N 1.279 121.788 120.500 0.016 0.000 2.338 55 R HA 0.672 5.012 4.340 -0.000 0.000 0.317 55 R C -0.068 176.244 176.300 0.019 0.000 0.968 55 R CA -0.285 55.822 56.100 0.012 0.000 0.849 55 R CB 1.560 31.862 30.300 0.004 0.000 1.128 55 R HN 0.779 nan 8.270 nan 0.000 0.448 56 K N 1.480 121.889 120.400 0.015 0.000 2.444 56 K HA 0.479 4.799 4.320 -0.000 0.000 0.252 56 K C -1.349 175.253 176.600 0.004 0.000 0.993 56 K CA -1.033 55.265 56.287 0.019 0.000 0.847 56 K CB 2.034 34.547 32.500 0.022 0.000 1.340 56 K HN 0.397 nan 8.250 nan 0.000 0.446 57 D N 0.669 121.073 120.400 0.007 0.000 2.350 57 D HA 0.481 5.121 4.640 -0.000 0.000 0.238 57 D C -1.265 175.031 176.300 -0.007 0.000 0.989 57 D CA -0.517 53.484 54.000 0.002 0.000 0.921 57 D CB 2.181 42.988 40.800 0.011 0.000 1.297 57 D HN 0.403 nan 8.370 nan 0.000 0.490 58 L N 1.291 122.507 121.223 -0.011 0.000 2.476 58 L HA 0.505 4.845 4.340 -0.000 0.000 0.269 58 L C -1.702 175.161 176.870 -0.011 0.000 0.965 58 L CA -0.356 54.471 54.840 -0.021 0.000 0.845 58 L CB 1.422 43.458 42.059 -0.038 0.000 1.259 58 L HN 0.333 nan 8.230 nan 0.000 0.403 59 I N 4.423 124.987 120.570 -0.009 0.000 2.441 59 I HA 0.489 4.659 4.170 -0.000 0.000 0.295 59 I C -0.383 175.722 176.117 -0.019 0.000 0.994 59 I CA -0.652 60.643 61.300 -0.009 0.000 1.144 59 I CB 1.718 39.715 38.000 -0.005 0.000 1.314 59 I HN 0.493 nan 8.210 nan 0.000 0.445 60 K N 6.885 127.269 120.400 -0.027 0.000 2.604 60 K HA 0.522 4.842 4.320 -0.000 0.000 0.247 60 K C -1.460 175.107 176.600 -0.056 0.000 0.956 60 K CA -0.610 55.651 56.287 -0.044 0.000 0.896 60 K CB 1.823 34.300 32.500 -0.037 0.000 1.131 60 K HN 0.372 nan 8.250 nan 0.000 0.440 61 I N 1.668 122.188 120.570 -0.083 0.000 2.339 61 I HA 0.176 4.346 4.170 -0.000 0.000 0.290 61 I C 0.391 176.425 176.117 -0.139 0.000 0.994 61 I CA -0.510 60.734 61.300 -0.093 0.000 1.191 61 I CB 1.250 39.193 38.000 -0.094 0.000 1.343 61 I HN 0.465 nan 8.210 nan 0.000 0.458 62 E N 6.130 126.266 120.200 -0.107 0.000 2.338 62 E HA 0.125 4.475 4.350 -0.000 0.000 0.272 62 E C -0.296 176.230 176.600 -0.123 0.000 1.029 62 E CA -0.322 56.008 56.400 -0.117 0.000 0.872 62 E CB 0.415 30.072 29.700 -0.072 0.000 1.015 62 E HN 0.583 nan 8.360 nan 0.000 0.417 63 N N 2.530 121.140 118.700 -0.149 0.000 2.705 63 N HA -0.160 4.580 4.740 -0.000 0.000 0.255 63 N C -1.506 173.946 175.510 -0.097 0.000 1.008 63 N CA 1.470 54.463 53.050 -0.097 0.000 0.742 63 N CB -1.184 37.285 38.487 -0.030 0.000 0.906 63 N HN 0.449 nan 8.380 nan 0.000 0.541 64 T N -0.030 114.360 114.554 -0.272 0.000 3.097 64 T HA 0.566 4.916 4.350 -0.000 0.000 0.332 64 T C -0.774 173.636 174.700 -0.485 0.000 1.269 64 T CA -0.561 61.414 62.100 -0.209 0.000 1.076 64 T CB 1.104 69.906 68.868 -0.111 0.000 1.209 64 T HN 0.074 nan 8.240 nan 0.000 0.474 65 F N 1.224 121.169 119.950 -0.009 0.000 2.561 65 F HA 0.620 5.147 4.527 -0.000 0.000 0.321 65 F C 0.019 175.809 175.800 -0.016 0.000 1.065 65 F CA -1.304 56.691 58.000 -0.009 0.000 0.934 65 F CB 1.302 40.294 39.000 -0.014 0.000 1.215 65 F HN 0.268 nan 8.300 nan 0.000 0.471 66 L N 2.253 123.557 121.223 0.136 0.000 2.380 66 L HA 0.289 4.629 4.340 -0.000 0.000 0.273 66 L C 0.386 177.267 176.870 0.018 0.000 1.138 66 L CA -0.482 54.380 54.840 0.037 0.000 0.832 66 L CB 0.919 42.982 42.059 0.006 0.000 1.124 66 L HN 0.736 nan 8.230 nan 0.000 0.454 67 S N 1.053 116.729 115.700 -0.039 0.000 2.580 67 S HA 0.119 4.589 4.470 -0.000 0.000 0.274 67 S C 0.841 175.398 174.600 -0.071 0.000 1.329 67 S CA -0.789 57.386 58.200 -0.041 0.000 1.036 67 S CB 1.693 64.865 63.200 -0.047 0.000 0.919 67 S HN 0.631 nan 8.310 nan 0.000 0.515 68 E N 2.030 122.204 120.200 -0.044 0.000 2.181 68 E HA -0.312 4.038 4.350 -0.000 0.000 0.225 68 E C 1.757 178.322 176.600 -0.058 0.000 1.073 68 E CA 2.505 58.881 56.400 -0.040 0.000 0.916 68 E CB -0.503 29.182 29.700 -0.025 0.000 0.793 68 E HN 0.922 nan 8.360 nan 0.000 0.472 69 D N 0.107 120.467 120.400 -0.067 0.000 2.116 69 D HA -0.279 4.361 4.640 -0.000 0.000 0.193 69 D C 1.820 178.035 176.300 -0.142 0.000 0.998 69 D CA 1.681 55.639 54.000 -0.070 0.000 0.836 69 D CB -0.550 40.217 40.800 -0.055 0.000 0.951 69 D HN 0.339 nan 8.370 nan 0.000 0.449 70 Q N 0.369 119.990 119.800 -0.299 0.000 2.124 70 Q HA -0.081 4.259 4.340 -0.000 0.000 0.202 70 Q C 2.663 178.451 176.000 -0.354 0.000 0.977 70 Q CA 1.226 56.617 55.803 -0.687 0.000 0.850 70 Q CB 0.009 28.147 28.738 -0.999 0.000 0.901 70 Q HN 0.242 nan 8.270 nan 0.000 0.429 71 V N 1.319 121.141 119.914 -0.154 0.000 2.515 71 V HA -0.216 3.904 4.120 -0.000 0.000 0.250 71 V C 1.407 177.515 176.094 0.023 0.000 1.058 71 V CA 1.675 63.965 62.300 -0.017 0.000 1.064 71 V CB -0.423 31.399 31.823 -0.002 0.000 0.675 71 V HN 0.340 nan 8.190 nan 0.000 0.461 72 D N -0.206 120.194 120.400 0.000 0.000 2.149 72 D HA -0.137 4.503 4.640 -0.000 0.000 0.201 72 D C 2.302 178.626 176.300 0.040 0.000 0.972 72 D CA 0.992 55.002 54.000 0.017 0.000 0.835 72 D CB -0.071 40.732 40.800 0.006 0.000 0.966 72 D HN 0.521 nan 8.370 nan 0.000 0.476 73 Q N 0.257 120.106 119.800 0.081 0.000 2.050 73 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 73 Q C 2.342 178.509 176.000 0.279 0.000 0.980 73 Q CA 0.606 56.524 55.803 0.192 0.000 0.840 73 Q CB -0.165 28.811 28.738 0.397 0.000 0.898 73 Q HN 0.152 nan 8.270 nan 0.000 0.424 74 L N 0.774 122.225 121.223 0.381 0.000 2.081 74 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 74 L C 2.217 179.200 176.870 0.189 0.000 1.080 74 L CA 1.902 56.967 54.840 0.375 0.000 0.754 74 L CB -0.536 41.715 42.059 0.320 0.000 0.893 74 L HN 0.183 nan 8.230 nan 0.000 0.433 75 A N -0.926 121.956 122.820 0.103 0.000 1.940 75 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 75 A C 2.297 179.878 177.584 -0.005 0.000 1.176 75 A CA 2.111 54.173 52.037 0.041 0.000 0.631 75 A CB -0.805 18.205 19.000 0.016 0.000 0.814 75 A HN 0.492 nan 8.150 nan 0.000 0.446 76 L N -2.526 118.655 121.223 -0.070 0.000 2.341 76 L HA -0.009 4.331 4.340 -0.000 0.000 0.214 76 L C 2.020 178.745 176.870 -0.241 0.000 1.115 76 L CA 0.670 55.400 54.840 -0.185 0.000 0.820 76 L CB 0.000 41.878 42.059 -0.303 0.000 0.944 76 L HN 0.502 nan 8.230 nan 0.000 0.452 77 Y N -0.991 119.362 120.300 0.088 0.000 2.479 77 Y HA 0.331 4.881 4.550 -0.000 0.000 0.283 77 Y C 1.098 177.030 175.900 0.052 0.000 1.109 77 Y CA 0.145 58.284 58.100 0.065 0.000 1.239 77 Y CB 0.332 38.817 38.460 0.042 0.000 1.108 77 Y HN 0.005 nan 8.280 nan 0.000 0.548 78 A N 0.499 123.432 122.820 0.190 0.000 3.300 78 A HA 0.352 4.672 4.320 -0.000 0.000 0.300 78 A C -2.061 175.582 177.584 0.099 0.000 1.099 78 A CA -0.883 51.235 52.037 0.134 0.000 0.846 78 A CB 0.112 19.191 19.000 0.131 0.000 1.255 78 A HN -0.022 nan 8.150 nan 0.000 0.519 79 P HA -0.226 nan 4.420 nan 0.000 0.219 79 P C 0.870 178.191 177.300 0.035 0.000 1.146 79 P CA 1.237 64.362 63.100 0.041 0.000 0.808 79 P CB 0.306 32.016 31.700 0.017 0.000 0.779 80 Q N 0.256 120.081 119.800 0.041 0.000 2.167 80 Q HA 0.014 4.354 4.340 -0.000 0.000 0.202 80 Q C 1.445 177.473 176.000 0.047 0.000 0.970 80 Q CA 0.674 56.491 55.803 0.023 0.000 0.855 80 Q CB -1.284 27.478 28.738 0.040 0.000 0.911 80 Q HN 0.235 nan 8.270 nan 0.000 0.438 81 A N 1.737 124.615 122.820 0.096 0.000 2.520 81 A HA 0.245 4.565 4.320 -0.000 0.000 0.235 81 A C -0.041 177.621 177.584 0.130 0.000 1.065 81 A CA 0.354 52.474 52.037 0.138 0.000 0.764 81 A CB 0.171 19.247 19.000 0.128 0.000 1.002 81 A HN 0.210 nan 8.150 nan 0.000 0.502 82 T N 1.436 116.099 114.554 0.181 0.000 2.840 82 T HA 0.471 4.821 4.350 -0.000 0.000 0.287 82 T C -0.505 174.269 174.700 0.123 0.000 0.991 82 T CA -0.525 61.664 62.100 0.149 0.000 0.964 82 T CB 1.301 70.289 68.868 0.201 0.000 0.954 82 T HN 0.439 nan 8.240 nan 0.000 0.438 83 V N 4.290 124.264 119.914 0.100 0.000 2.461 83 V HA 0.349 4.469 4.120 -0.000 0.000 0.275 83 V C -0.262 175.883 176.094 0.086 0.000 1.047 83 V CA -0.742 61.612 62.300 0.091 0.000 0.955 83 V CB 0.666 32.546 31.823 0.096 0.000 0.988 83 V HN 0.768 nan 8.190 nan 0.000 0.471 84 N N 4.773 123.516 118.700 0.072 0.000 2.446 84 N HA 0.405 5.145 4.740 -0.000 0.000 0.265 84 N C -0.378 175.183 175.510 0.086 0.000 0.975 84 N CA -0.534 52.560 53.050 0.073 0.000 0.928 84 N CB 1.556 40.075 38.487 0.052 0.000 1.160 84 N HN 0.501 nan 8.380 nan 0.000 0.495 85 R N 2.058 122.647 120.500 0.149 0.000 2.242 85 R HA 0.340 4.680 4.340 -0.000 0.000 0.334 85 R C -0.133 176.295 176.300 0.213 0.000 1.071 85 R CA -0.231 56.046 56.100 0.296 0.000 0.922 85 R CB 0.582 31.039 30.300 0.260 0.000 1.023 85 R HN 0.403 nan 8.270 nan 0.000 0.458 86 I N 2.409 123.093 120.570 0.189 0.000 2.377 86 I HA 0.242 4.412 4.170 -0.000 0.000 0.293 86 I C -0.326 175.877 176.117 0.142 0.000 0.987 86 I CA -0.754 60.599 61.300 0.089 0.000 1.185 86 I CB 1.527 39.512 38.000 -0.025 0.000 1.341 86 I HN 0.539 nan 8.210 nan 0.000 0.455 87 D N 4.887 125.336 120.400 0.082 0.000 2.788 87 D HA 0.252 4.891 4.640 -0.000 0.000 0.247 87 D C -0.058 176.245 176.300 0.005 0.000 1.236 87 D CA -0.278 53.760 54.000 0.063 0.000 0.898 87 D CB 0.829 41.671 40.800 0.070 0.000 1.401 87 D HN 0.531 nan 8.370 nan 0.000 0.549 88 N N 3.882 122.543 118.700 -0.066 0.000 2.688 88 N HA -0.321 4.419 4.740 -0.000 0.000 0.258 88 N C -0.463 175.088 175.510 0.068 0.000 1.016 88 N CA 1.323 54.350 53.050 -0.039 0.000 0.747 88 N CB -1.117 37.423 38.487 0.087 0.000 0.895 88 N HN 0.649 nan 8.380 nan 0.000 0.543 89 Y N -4.122 116.200 120.300 0.036 0.000 4.776 89 Y HA -0.401 4.149 4.550 -0.000 0.000 0.268 89 Y C 0.913 176.832 175.900 0.031 0.000 0.987 89 Y CA 1.556 59.673 58.100 0.028 0.000 1.944 89 Y CB -1.646 36.825 38.460 0.020 0.000 1.281 89 Y HN 0.591 nan 8.280 nan 0.000 0.480 90 E N 0.925 121.195 120.200 0.117 0.000 2.313 90 E HA 0.460 4.810 4.350 -0.000 0.000 0.276 90 E C -0.413 176.227 176.600 0.066 0.000 1.031 90 E CA -0.303 56.151 56.400 0.090 0.000 0.857 90 E CB 0.818 30.564 29.700 0.077 0.000 1.040 90 E HN 0.068 nan 8.360 nan 0.000 0.408 91 V N 6.737 126.689 119.914 0.063 0.000 2.341 91 V HA -0.020 4.100 4.120 -0.000 0.000 0.248 91 V C 1.162 177.290 176.094 0.057 0.000 1.107 91 V CA 0.002 62.338 62.300 0.059 0.000 1.069 91 V CB 0.395 32.251 31.823 0.054 0.000 1.177 91 V HN 0.715 nan 8.190 nan 0.000 0.492 92 V N 3.947 123.899 119.914 0.063 0.000 2.515 92 V HA 0.095 4.215 4.120 -0.000 0.000 0.250 92 V C 1.290 177.411 176.094 0.044 0.000 1.058 92 V CA 1.831 64.160 62.300 0.049 0.000 1.064 92 V CB -0.303 31.548 31.823 0.045 0.000 0.675 92 V HN 0.887 nan 8.190 nan 0.000 0.461 93 G N -0.690 108.146 108.800 0.060 0.000 2.718 93 G HA2 0.606 4.566 3.960 -0.000 0.000 0.295 93 G HA3 0.606 4.566 3.960 -0.000 0.000 0.295 93 G C -1.440 173.499 174.900 0.066 0.000 1.421 93 G CA -0.572 44.560 45.100 0.054 0.000 0.902 93 G HN 0.071 nan 8.290 nan 0.000 0.501 94 K N 0.412 120.846 120.400 0.057 0.000 2.601 94 K HA 0.610 4.930 4.320 -0.000 0.000 0.249 94 K C -0.935 175.697 176.600 0.053 0.000 0.966 94 K CA -0.535 55.789 56.287 0.062 0.000 0.827 94 K CB 1.387 33.923 32.500 0.061 0.000 1.178 94 K HN 0.631 nan 8.250 nan 0.000 0.437 95 S N 3.365 119.101 115.700 0.059 0.000 2.594 95 S HA 0.486 4.956 4.470 -0.000 0.000 0.296 95 S C -0.882 173.749 174.600 0.053 0.000 1.124 95 S CA -1.003 57.226 58.200 0.048 0.000 1.011 95 S CB 1.725 64.954 63.200 0.047 0.000 1.016 95 S HN 0.656 nan 8.310 nan 0.000 0.485 96 R N 2.830 123.353 120.500 0.038 0.000 2.346 96 R HA 0.505 4.845 4.340 -0.000 0.000 0.311 96 R C -2.321 173.998 176.300 0.032 0.000 0.983 96 R CA -1.781 54.340 56.100 0.035 0.000 0.880 96 R CB 0.659 30.967 30.300 0.013 0.000 1.100 96 R HN 0.503 nan 8.270 nan 0.000 0.453 97 P HA 0.082 nan 4.420 nan 0.000 0.272 97 P C -0.920 176.391 177.300 0.018 0.000 1.230 97 P CA -0.306 62.815 63.100 0.034 0.000 0.788 97 P CB 1.426 33.156 31.700 0.051 0.000 0.949 98 S N 0.021 115.728 115.700 0.011 0.000 2.570 98 S HA 0.449 4.919 4.470 -0.000 0.000 0.286 98 S C -0.219 174.379 174.600 -0.003 0.000 1.099 98 S CA -0.802 57.398 58.200 0.001 0.000 0.913 98 S CB 0.665 63.864 63.200 -0.001 0.000 1.085 98 S HN 0.334 nan 8.310 nan 0.000 0.480 99 L N 4.504 125.718 121.223 -0.014 0.000 2.490 99 L HA 0.269 4.609 4.340 -0.000 0.000 0.274 99 L C -1.533 175.330 176.870 -0.011 0.000 1.201 99 L CA -1.105 53.723 54.840 -0.020 0.000 0.869 99 L CB 0.289 42.327 42.059 -0.035 0.000 1.123 99 L HN 0.528 nan 8.230 nan 0.000 0.484 100 P HA 0.141 nan 4.420 nan 0.000 0.293 100 P C -0.049 177.253 177.300 0.004 0.000 1.304 100 P CA -0.448 62.653 63.100 0.001 0.000 0.767 100 P CB 0.950 32.654 31.700 0.006 0.000 1.247 101 E N -0.368 119.836 120.200 0.006 0.000 2.072 101 E HA -0.045 4.305 4.350 -0.000 0.000 0.190 101 E C 0.897 177.510 176.600 0.021 0.000 0.982 101 E CA 1.148 57.553 56.400 0.008 0.000 0.803 101 E CB 0.222 29.924 29.700 0.002 0.000 0.755 101 E HN 0.373 nan 8.360 nan 0.000 0.453 102 R N -0.111 120.406 120.500 0.029 0.000 2.725 102 R HA 0.391 4.731 4.340 -0.000 0.000 0.277 102 R C -1.227 175.116 176.300 0.071 0.000 0.987 102 R CA -0.520 55.610 56.100 0.051 0.000 0.901 102 R CB 1.490 31.806 30.300 0.027 0.000 1.207 102 R HN -0.109 nan 8.270 nan 0.000 0.463 103 I N 2.567 123.211 120.570 0.124 0.000 2.406 103 I HA 0.335 4.505 4.170 -0.000 0.000 0.290 103 I C -0.704 175.517 176.117 0.174 0.000 0.999 103 I CA -0.523 60.855 61.300 0.130 0.000 1.124 103 I CB 1.750 39.825 38.000 0.125 0.000 1.289 103 I HN 0.656 nan 8.210 nan 0.000 0.441 104 D N 3.795 124.274 120.400 0.132 0.000 2.340 104 D HA 0.290 4.930 4.640 -0.000 0.000 0.243 104 D C 0.580 176.966 176.300 0.144 0.000 0.988 104 D CA -0.118 53.962 54.000 0.132 0.000 0.959 104 D CB 0.788 41.636 40.800 0.081 0.000 1.226 104 D HN 0.609 nan 8.370 nan 0.000 0.509 105 N N -0.509 118.279 118.700 0.148 0.000 2.577 105 N HA -0.297 4.443 4.740 -0.000 0.000 0.244 105 N C 0.458 176.050 175.510 0.137 0.000 1.205 105 N CA 1.697 54.828 53.050 0.135 0.000 0.740 105 N CB -1.649 36.895 38.487 0.096 0.000 1.123 105 N HN 0.243 nan 8.380 nan 0.000 0.562 106 V N -6.464 113.547 119.914 0.162 0.000 3.539 106 V HA 0.459 4.579 4.120 -0.000 0.000 0.262 106 V C 0.696 176.885 176.094 0.159 0.000 1.381 106 V CA -0.329 62.063 62.300 0.154 0.000 1.060 106 V CB -0.055 31.873 31.823 0.175 0.000 0.842 106 V HN 0.096 nan 8.190 nan 0.000 0.445 107 L N 1.654 122.985 121.223 0.180 0.000 2.395 107 L HA 0.563 4.903 4.340 -0.000 0.000 0.269 107 L C -0.102 176.896 176.870 0.212 0.000 1.133 107 L CA 0.143 55.035 54.840 0.087 0.000 0.812 107 L CB 1.571 43.529 42.059 -0.167 0.000 1.125 107 L HN 0.072 nan 8.230 nan 0.000 0.452 108 V N 1.993 121.979 119.914 0.120 0.000 2.555 108 V HA 0.267 4.387 4.120 -0.000 0.000 0.302 108 V C -0.264 175.980 176.094 0.250 0.000 1.038 108 V CA -0.937 61.498 62.300 0.226 0.000 0.887 108 V CB 1.804 33.704 31.823 0.127 0.000 0.991 108 V HN 0.901 nan 8.190 nan 0.000 0.434 109 C N 7.662 127.232 119.300 0.449 0.000 2.629 109 C HA 0.264 4.724 4.460 -0.000 0.000 0.410 109 C C -0.522 174.524 174.990 0.093 0.000 1.339 109 C CA -0.964 58.290 59.018 0.393 0.000 1.810 109 C CB 0.424 28.331 27.740 0.278 0.000 2.549 109 C HN 0.835 nan 8.230 nan 0.000 0.589 110 P HA -0.095 nan 4.420 nan 0.000 0.219 110 P C 0.030 177.217 177.300 -0.188 0.000 1.146 110 P CA 1.049 63.841 63.100 -0.513 0.000 0.808 110 P CB -0.170 30.832 31.700 -1.163 0.000 0.779 111 N N -0.289 118.419 118.700 0.014 0.000 2.416 111 N HA -0.011 4.729 4.740 -0.000 0.000 0.265 111 N C 0.854 176.524 175.510 0.266 0.000 1.195 111 N CA 0.297 53.502 53.050 0.259 0.000 0.943 111 N CB 0.099 38.831 38.487 0.408 0.000 1.115 111 N HN -0.085 nan 8.380 nan 0.000 0.481 112 S N 2.797 118.621 115.700 0.206 0.000 2.419 112 S HA -0.186 4.284 4.470 -0.000 0.000 0.235 112 S C 1.166 175.896 174.600 0.217 0.000 1.019 112 S CA 0.955 59.274 58.200 0.198 0.000 0.982 112 S CB -0.215 63.041 63.200 0.093 0.000 0.789 112 S HN 0.696 nan 8.310 nan 0.000 0.490 113 N N 0.308 119.099 118.700 0.153 0.000 2.320 113 N HA 0.211 4.951 4.740 -0.000 0.000 0.237 113 N C -0.336 175.212 175.510 0.063 0.000 1.129 113 N CA -0.356 52.756 53.050 0.104 0.000 0.854 113 N CB 0.030 38.562 38.487 0.076 0.000 1.083 113 N HN 0.443 nan 8.380 nan 0.000 0.504 114 C N -0.297 119.015 119.300 0.021 0.000 2.595 114 C HA 0.296 4.756 4.460 -0.000 0.000 0.384 114 C C 2.092 176.987 174.990 -0.159 0.000 1.289 114 C CA -0.613 58.340 59.018 -0.109 0.000 2.372 114 C CB -0.401 27.168 27.740 -0.286 0.000 2.593 114 C HN 0.528 nan 8.230 nan 0.000 0.639 115 I N 2.798 123.274 120.570 -0.157 0.000 3.059 115 I HA -0.012 4.158 4.170 -0.000 0.000 0.270 115 I C 2.399 178.343 176.117 -0.287 0.000 1.238 115 I CA 1.767 62.966 61.300 -0.169 0.000 1.478 115 I CB -0.022 37.895 38.000 -0.139 0.000 1.097 115 I HN 0.872 nan 8.210 nan 0.000 0.455 116 S N -0.785 114.658 115.700 -0.429 0.000 2.400 116 S HA -0.267 4.203 4.470 -0.000 0.000 0.232 116 S C 1.944 176.431 174.600 -0.188 0.000 1.025 116 S CA 1.552 59.480 58.200 -0.453 0.000 0.993 116 S CB -1.163 61.803 63.200 -0.390 0.000 0.808 116 S HN 0.637 nan 8.310 nan 0.000 0.478 117 H N 1.527 120.550 119.070 -0.077 0.000 2.387 117 H HA 0.179 4.735 4.556 -0.000 0.000 0.299 117 H C 2.347 177.649 175.328 -0.045 0.000 1.090 117 H CA 0.978 57.002 56.048 -0.040 0.000 1.332 117 H CB -0.132 29.620 29.762 -0.017 0.000 1.386 117 H HN 0.606 nan 8.280 nan 0.000 0.516 118 A N 0.157 123.011 122.820 0.057 0.000 2.220 118 A HA 0.060 4.380 4.320 -0.000 0.000 0.211 118 A C 0.439 178.011 177.584 -0.020 0.000 1.176 118 A CA 0.168 52.215 52.037 0.017 0.000 0.834 118 A CB 0.564 19.572 19.000 0.013 0.000 0.868 118 A HN 0.143 nan 8.150 nan 0.000 0.488 119 E N -0.287 119.878 120.200 -0.058 0.000 2.277 119 E HA 0.365 4.715 4.350 -0.000 0.000 0.266 119 E C -2.761 173.798 176.600 -0.068 0.000 0.901 119 E CA -2.374 53.985 56.400 -0.069 0.000 0.782 119 E CB 1.021 30.659 29.700 -0.103 0.000 1.228 119 E HN -0.124 nan 8.360 nan 0.000 0.424 120 P HA -0.011 nan 4.420 nan 0.000 0.232 120 P C -0.696 176.585 177.300 -0.031 0.000 1.606 120 P CA 0.320 63.405 63.100 -0.026 0.000 1.105 120 P CB -0.310 31.383 31.700 -0.012 0.000 1.919 121 V N -2.179 117.701 119.914 -0.057 0.000 2.789 121 V HA 0.498 4.618 4.120 -0.000 0.000 0.311 121 V C 0.151 176.249 176.094 0.005 0.000 1.073 121 V CA -0.990 61.287 62.300 -0.038 0.000 0.921 121 V CB 2.124 33.855 31.823 -0.154 0.000 1.009 121 V HN -0.085 nan 8.190 nan 0.000 0.426 122 S N 2.869 118.612 115.700 0.073 0.000 2.531 122 S HA 0.404 4.874 4.470 -0.000 0.000 0.279 122 S C 0.705 175.406 174.600 0.168 0.000 1.305 122 S CA -0.123 58.137 58.200 0.101 0.000 1.058 122 S CB 0.461 63.717 63.200 0.093 0.000 0.899 122 S HN 1.235 nan 8.310 nan 0.000 0.493 123 S N 3.294 119.092 115.700 0.164 0.000 2.589 123 S HA 0.526 4.996 4.470 -0.000 0.000 0.265 123 S C 0.109 174.789 174.600 0.132 0.000 1.342 123 S CA -0.702 57.613 58.200 0.192 0.000 1.005 123 S CB 1.090 64.433 63.200 0.238 0.000 0.909 123 S HN 0.558 nan 8.310 nan 0.000 0.555 124 S N 0.098 115.761 115.700 -0.061 0.000 2.543 124 S HA 0.661 5.131 4.470 -0.000 0.000 0.273 124 S C -1.979 172.428 174.600 -0.323 0.000 1.152 124 S CA -0.747 57.415 58.200 -0.065 0.000 0.910 124 S CB 0.383 63.532 63.200 -0.085 0.000 1.105 124 S HN 0.549 nan 8.310 nan 0.000 0.465 125 F N 2.269 122.243 119.950 0.040 0.000 2.529 125 F HA 0.709 5.236 4.527 -0.000 0.000 0.320 125 F C 0.466 176.278 175.800 0.019 0.000 1.118 125 F CA -0.598 57.428 58.000 0.044 0.000 0.915 125 F CB 1.975 41.018 39.000 0.071 0.000 1.161 125 F HN 0.706 nan 8.300 nan 0.000 0.445 126 A N 2.629 125.533 122.820 0.139 0.000 2.363 126 A HA 0.649 4.969 4.320 -0.000 0.000 0.270 126 A C -0.773 176.875 177.584 0.106 0.000 1.121 126 A CA -0.497 51.588 52.037 0.081 0.000 0.800 126 A CB 0.441 19.457 19.000 0.026 0.000 1.052 126 A HN 0.546 nan 8.150 nan 0.000 0.493 127 V N 3.910 123.864 119.914 0.065 0.000 2.304 127 V HA 0.323 4.443 4.120 -0.000 0.000 0.269 127 V C 0.511 176.615 176.094 0.017 0.000 1.036 127 V CA -0.393 61.934 62.300 0.043 0.000 0.840 127 V CB 0.394 32.230 31.823 0.022 0.000 1.036 127 V HN 0.917 nan 8.190 nan 0.000 0.466 128 R N 4.016 124.527 120.500 0.018 0.000 2.229 128 R HA 0.421 4.761 4.340 -0.000 0.000 0.328 128 R C -0.384 175.908 176.300 -0.012 0.000 1.009 128 R CA -0.588 55.514 56.100 0.003 0.000 0.864 128 R CB 0.583 30.888 30.300 0.008 0.000 1.085 128 R HN 0.494 nan 8.270 nan 0.000 0.453 129 K N 4.286 124.672 120.400 -0.023 0.000 2.262 129 K HA 0.170 4.490 4.320 -0.000 0.000 0.288 129 K C -0.322 176.260 176.600 -0.030 0.000 1.090 129 K CA -0.054 56.209 56.287 -0.040 0.000 0.918 129 K CB 0.740 33.217 32.500 -0.039 0.000 1.139 129 K HN 0.451 nan 8.250 nan 0.000 0.462 130 R N 1.265 121.747 120.500 -0.030 0.000 2.500 130 R HA 0.249 4.589 4.340 -0.000 0.000 0.275 130 R C 1.151 177.440 176.300 -0.019 0.000 1.051 130 R CA -0.222 55.869 56.100 -0.015 0.000 1.088 130 R CB 0.818 31.118 30.300 -0.001 0.000 1.063 130 R HN 0.681 nan 8.270 nan 0.000 0.511 131 A N 1.769 124.583 122.820 -0.010 0.000 2.084 131 A HA -0.257 4.063 4.320 -0.000 0.000 0.221 131 A C 1.765 179.347 177.584 -0.003 0.000 1.161 131 A CA 2.189 54.221 52.037 -0.007 0.000 0.653 131 A CB -0.508 18.490 19.000 -0.003 0.000 0.802 131 A HN 0.834 nan 8.150 nan 0.000 0.457 132 N N -1.047 117.655 118.700 0.004 0.000 2.439 132 N HA 0.025 4.765 4.740 -0.000 0.000 0.176 132 N C 0.188 175.712 175.510 0.023 0.000 1.029 132 N CA 1.186 54.246 53.050 0.018 0.000 0.886 132 N CB 0.449 38.952 38.487 0.027 0.000 1.057 132 N HN 0.646 nan 8.380 nan 0.000 0.437 133 D N -1.611 118.792 120.400 0.003 0.000 3.010 133 D HA 0.058 4.698 4.640 -0.000 0.000 0.353 133 D C -1.110 175.112 176.300 -0.130 0.000 1.415 133 D CA -0.587 53.393 54.000 -0.034 0.000 0.864 133 D CB 0.306 41.200 40.800 0.157 0.000 1.445 133 D HN -0.034 nan 8.370 nan 0.000 0.516 134 I N 0.877 121.246 120.570 -0.336 0.000 2.325 134 I HA 0.521 4.691 4.170 -0.000 0.000 0.291 134 I C 0.346 176.466 176.117 0.005 0.000 1.019 134 I CA -0.524 60.642 61.300 -0.223 0.000 1.302 134 I CB 1.353 39.091 38.000 -0.437 0.000 1.401 134 I HN 0.497 nan 8.210 nan 0.000 0.485 135 A N 8.117 130.954 122.820 0.029 0.000 2.274 135 A HA 0.777 5.097 4.320 -0.000 0.000 0.309 135 A C -0.650 176.991 177.584 0.096 0.000 1.226 135 A CA -0.417 51.666 52.037 0.077 0.000 0.853 135 A CB 0.438 19.467 19.000 0.048 0.000 1.146 135 A HN 0.702 nan 8.150 nan 0.000 0.518 136 L N 2.569 123.890 121.223 0.164 0.000 2.333 136 L HA 0.477 4.817 4.340 -0.000 0.000 0.280 136 L C 0.219 177.311 176.870 0.371 0.000 1.004 136 L CA -0.325 54.662 54.840 0.246 0.000 0.820 136 L CB 1.878 44.045 42.059 0.180 0.000 1.247 136 L HN 0.699 nan 8.230 nan 0.000 0.416 137 K N 2.539 123.121 120.400 0.303 0.000 2.235 137 K HA 0.342 4.662 4.320 -0.000 0.000 0.266 137 K C -0.773 175.890 176.600 0.104 0.000 0.980 137 K CA -0.587 55.810 56.287 0.183 0.000 0.849 137 K CB 1.609 34.135 32.500 0.044 0.000 1.098 137 K HN 0.666 nan 8.250 nan 0.000 0.445 138 C N 4.338 123.649 119.300 0.018 0.000 2.662 138 C HA 0.083 4.543 4.460 -0.000 0.000 0.420 138 C C 1.896 176.719 174.990 -0.280 0.000 1.314 138 C CA 0.013 58.819 59.018 -0.353 0.000 1.963 138 C CB -0.014 27.680 27.740 -0.077 0.000 2.686 138 C HN 1.088 nan 8.230 nan 0.000 0.609 139 K N 2.697 122.840 120.400 -0.429 0.000 2.097 139 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 139 K C 0.835 177.104 176.600 -0.552 0.000 1.049 139 K CA 2.128 58.109 56.287 -0.510 0.000 0.933 139 K CB -0.134 31.915 32.500 -0.753 0.000 0.717 139 K HN 0.882 nan 8.250 nan 0.000 0.442 140 Y N -0.247 119.961 120.300 -0.154 0.000 2.217 140 Y HA -0.051 4.499 4.550 -0.000 0.000 0.286 140 Y C 2.642 178.495 175.900 -0.078 0.000 1.117 140 Y CA 0.772 58.809 58.100 -0.106 0.000 1.113 140 Y CB -0.651 37.740 38.460 -0.115 0.000 1.053 140 Y HN 0.318 nan 8.280 nan 0.000 0.501 141 C N 0.148 119.509 119.300 0.102 0.000 2.576 141 C HA 0.195 4.655 4.460 -0.000 0.000 0.267 141 C C 0.976 175.974 174.990 0.014 0.000 1.364 141 C CA 0.071 59.126 59.018 0.061 0.000 1.723 141 C CB -1.424 26.367 27.740 0.085 0.000 1.778 141 C HN 0.711 nan 8.230 nan 0.000 0.572 142 E N -0.575 119.612 120.200 -0.021 0.000 3.547 142 E HA -0.246 4.104 4.350 -0.000 0.000 0.300 142 E C -0.082 176.469 176.600 -0.081 0.000 0.857 142 E CA 0.923 57.290 56.400 -0.055 0.000 1.039 142 E CB -1.131 28.538 29.700 -0.052 0.000 1.524 142 E HN 0.775 nan 8.360 nan 0.000 0.457 143 K N 1.189 121.527 120.400 -0.103 0.000 2.270 143 K HA 0.228 4.547 4.320 -0.000 0.000 0.276 143 K C 0.086 176.439 176.600 -0.412 0.000 1.023 143 K CA 0.101 56.195 56.287 -0.321 0.000 0.955 143 K CB 0.815 33.048 32.500 -0.445 0.000 0.975 143 K HN 0.095 nan 8.250 nan 0.000 0.471 144 E N 2.689 122.611 120.200 -0.463 0.000 2.166 144 E HA 0.326 4.676 4.350 -0.000 0.000 0.275 144 E C -1.235 175.140 176.600 -0.374 0.000 0.941 144 E CA -0.541 55.709 56.400 -0.251 0.000 0.784 144 E CB 0.639 30.266 29.700 -0.122 0.000 1.115 144 E HN 0.287 nan 8.360 nan 0.000 0.399 145 F N 1.042 121.059 119.950 0.111 0.000 2.611 145 F HA 0.309 4.836 4.527 -0.000 0.000 0.324 145 F C 0.417 176.258 175.800 0.068 0.000 1.061 145 F CA -1.027 57.023 58.000 0.082 0.000 0.954 145 F CB 1.895 40.947 39.000 0.086 0.000 1.301 145 F HN 0.291 nan 8.300 nan 0.000 0.482 146 S N 0.565 116.418 115.700 0.256 0.000 2.565 146 S HA 0.056 4.526 4.470 -0.000 0.000 0.276 146 S C 1.204 175.897 174.600 0.156 0.000 1.326 146 S CA -0.539 57.771 58.200 0.183 0.000 1.045 146 S CB 0.262 63.535 63.200 0.121 0.000 0.918 146 S HN 0.788 nan 8.310 nan 0.000 0.505 147 H N 4.701 123.784 119.070 0.022 0.000 2.521 147 H HA 0.002 4.558 4.556 -0.000 0.000 0.286 147 H C 1.213 176.520 175.328 -0.034 0.000 1.034 147 H CA 1.321 57.350 56.048 -0.032 0.000 1.278 147 H CB -0.520 29.210 29.762 -0.053 0.000 1.386 147 H HN 0.612 nan 8.280 nan 0.000 0.567 148 N N 0.943 119.323 118.700 -0.532 0.000 2.142 148 N HA -0.094 4.646 4.740 -0.000 0.000 0.186 148 N C 2.089 177.488 175.510 -0.184 0.000 1.023 148 N CA 1.451 54.255 53.050 -0.410 0.000 0.852 148 N CB 0.044 38.371 38.487 -0.267 0.000 0.998 148 N HN 0.245 nan 8.380 nan 0.000 0.424 149 V N 1.248 121.100 119.914 -0.103 0.000 2.307 149 V HA -0.131 3.989 4.120 -0.000 0.000 0.245 149 V C 2.535 178.554 176.094 -0.125 0.000 1.045 149 V CA 1.110 63.366 62.300 -0.073 0.000 1.024 149 V CB -0.538 31.286 31.823 0.002 0.000 0.651 149 V HN 0.032 nan 8.190 nan 0.000 0.449 150 V N -0.170 119.661 119.914 -0.139 0.000 2.490 150 V HA -0.155 3.965 4.120 -0.000 0.000 0.250 150 V C 1.875 177.877 176.094 -0.153 0.000 1.061 150 V CA 1.524 63.698 62.300 -0.210 0.000 1.064 150 V CB -0.492 31.165 31.823 -0.276 0.000 0.670 150 V HN 0.461 nan 8.190 nan 0.000 0.461 151 L N 0.492 121.648 121.223 -0.112 0.000 2.685 151 L HA 0.359 4.699 4.340 -0.000 0.000 0.233 151 L C 1.172 178.029 176.870 -0.021 0.000 1.173 151 L CA -0.273 54.547 54.840 -0.033 0.000 0.961 151 L CB -0.320 41.737 42.059 -0.003 0.000 1.217 151 L HN 0.246 nan 8.230 nan 0.000 0.478 152 A N 1.960 124.747 122.820 -0.056 0.000 2.535 152 A HA 0.054 4.374 4.320 -0.000 0.000 0.290 152 A C 0.635 178.203 177.584 -0.027 0.000 1.270 152 A CA -0.157 51.853 52.037 -0.045 0.000 0.937 152 A CB -0.839 18.128 19.000 -0.056 0.000 1.096 152 A HN 0.662 nan 8.150 nan 0.000 0.534 153 N N 0.000 118.692 118.700 -0.013 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.043 53.050 -0.012 0.000 0.885 153 N CB 0.000 38.481 38.487 -0.010 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667