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 2at1_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 0.000 174.914 174.900 0.023 0.000 0.946 8 G CA 0.000 45.118 45.100 0.029 0.000 0.502 9 V N 1.292 121.217 119.914 0.019 0.000 2.287 9 V HA 0.539 4.659 4.120 -0.000 0.000 0.246 9 V C 0.464 176.564 176.094 0.011 0.000 1.165 9 V CA 1.276 63.583 62.300 0.012 0.000 1.088 9 V CB -0.753 31.074 31.823 0.008 0.000 1.242 9 V HN 1.295 nan 8.190 nan 0.000 0.497 10 E N 4.168 124.377 120.200 0.016 0.000 8.995 10 E HA 0.068 4.418 4.350 -0.000 0.000 0.298 10 E C -0.665 175.958 176.600 0.037 0.000 1.447 10 E CA 1.005 57.417 56.400 0.019 0.000 2.523 10 E CB -0.911 28.793 29.700 0.007 0.000 1.154 10 E HN 1.731 nan 8.360 nan 0.000 0.427 11 A N 0.314 123.163 122.820 0.048 0.000 2.555 11 A HA 0.711 5.031 4.320 -0.000 0.000 0.297 11 A C -0.908 176.719 177.584 0.072 0.000 1.060 11 A CA -0.162 51.934 52.037 0.098 0.000 0.710 11 A CB 0.723 19.814 19.000 0.151 0.000 1.282 11 A HN 1.173 nan 8.150 nan 0.000 0.399 12 I N -0.697 119.889 120.570 0.026 0.000 2.894 12 I HA 0.579 4.749 4.170 -0.000 0.000 0.302 12 I C 0.323 176.155 176.117 -0.476 0.000 1.188 12 I CA -0.937 60.285 61.300 -0.132 0.000 1.014 12 I CB 2.221 40.130 38.000 -0.152 0.000 1.242 12 I HN 0.765 nan 8.210 nan 0.000 0.430 13 K N 3.262 123.228 120.400 -0.723 0.000 2.049 13 K HA 0.175 4.495 4.320 -0.000 0.000 0.214 13 K C 0.856 177.157 176.600 -0.498 0.000 1.026 13 K CA 0.076 55.634 56.287 -1.215 0.000 0.954 13 K CB 0.153 32.197 32.500 -0.759 0.000 0.838 13 K HN 0.772 nan 8.250 nan 0.000 0.450 14 R N -0.448 119.896 120.500 -0.260 0.000 2.532 14 R HA 0.420 4.760 4.340 -0.000 0.000 0.272 14 R C -0.465 175.692 176.300 -0.239 0.000 1.032 14 R CA 0.304 56.358 56.100 -0.077 0.000 1.089 14 R CB 1.409 31.743 30.300 0.057 0.000 1.098 14 R HN 0.623 nan 8.270 nan 0.000 0.526 15 G N 0.516 108.996 108.800 -0.534 0.000 2.298 15 G HA2 0.001 3.961 3.960 -0.000 0.000 0.309 15 G HA3 0.001 3.961 3.960 -0.000 0.000 0.309 15 G C -1.379 172.955 174.900 -0.942 0.000 1.279 15 G CA -0.483 43.986 45.100 -1.050 0.000 1.042 15 G HN 0.677 nan 8.290 nan 0.000 0.480 16 T N -0.298 113.899 114.554 -0.595 0.000 2.863 16 T HA 0.675 5.025 4.350 -0.000 0.000 0.285 16 T C -0.660 173.950 174.700 -0.151 0.000 1.009 16 T CA -0.462 61.461 62.100 -0.294 0.000 0.989 16 T CB 2.054 70.793 68.868 -0.215 0.000 1.004 16 T HN 1.104 nan 8.240 nan 0.000 0.455 17 V N 3.837 123.704 119.914 -0.079 0.000 2.525 17 V HA 0.509 4.629 4.120 -0.000 0.000 0.299 17 V C -0.509 175.571 176.094 -0.023 0.000 1.034 17 V CA -0.793 61.477 62.300 -0.049 0.000 0.863 17 V CB 1.501 33.298 31.823 -0.042 0.000 0.999 17 V HN 0.789 nan 8.190 nan 0.000 0.423 18 I N 3.697 124.256 120.570 -0.019 0.000 2.460 18 I HA 0.640 4.810 4.170 -0.000 0.000 0.298 18 I C -0.602 175.481 176.117 -0.056 0.000 0.989 18 I CA -0.210 61.088 61.300 -0.003 0.000 1.173 18 I CB 1.962 39.982 38.000 0.034 0.000 1.338 18 I HN 0.639 nan 8.210 nan 0.000 0.456 19 D N 1.895 122.233 120.400 -0.103 0.000 2.661 19 D HA 0.450 5.090 4.640 -0.000 0.000 0.228 19 D C -1.141 174.921 176.300 -0.397 0.000 1.210 19 D CA -0.293 53.528 54.000 -0.298 0.000 0.826 19 D CB 0.887 41.430 40.800 -0.427 0.000 1.542 19 D HN 0.697 nan 8.370 nan 0.000 0.447 20 H N 0.440 119.528 119.070 0.030 0.000 3.004 20 H HA -0.108 4.448 4.556 -0.000 0.000 0.311 20 H C -0.509 174.840 175.328 0.036 0.000 1.311 20 H CA 0.314 56.380 56.048 0.030 0.000 1.182 20 H CB -1.898 27.882 29.762 0.030 0.000 1.400 20 H HN 0.284 nan 8.280 nan 0.000 0.432 21 I N 1.566 122.164 120.570 0.047 0.000 2.416 21 I HA 0.186 4.356 4.170 -0.000 0.000 0.288 21 I C -1.743 174.406 176.117 0.054 0.000 1.051 21 I CA -1.787 59.545 61.300 0.053 0.000 1.375 21 I CB 0.827 38.840 38.000 0.023 0.000 1.407 21 I HN -0.047 nan 8.210 nan 0.000 0.516 22 P HA -0.016 nan 4.420 nan 0.000 0.267 22 P C -0.581 176.739 177.300 0.032 0.000 1.200 22 P CA -0.107 63.022 63.100 0.049 0.000 0.772 22 P CB 0.551 32.283 31.700 0.054 0.000 0.855 23 A N 3.038 125.873 122.820 0.025 0.000 2.477 23 A HA 0.161 4.481 4.320 -0.000 0.000 0.246 23 A C 0.494 178.085 177.584 0.012 0.000 1.078 23 A CA 0.221 52.266 52.037 0.014 0.000 0.770 23 A CB -0.586 18.419 19.000 0.008 0.000 1.011 23 A HN 0.605 nan 8.150 nan 0.000 0.494 24 Q N -0.110 119.697 119.800 0.011 0.000 2.503 24 Q HA -0.166 4.174 4.340 -0.000 0.000 0.267 24 Q C 0.382 176.391 176.000 0.015 0.000 1.030 24 Q CA 1.209 57.022 55.803 0.017 0.000 1.041 24 Q CB -1.452 27.289 28.738 0.005 0.000 1.406 24 Q HN 0.710 nan 8.270 nan 0.000 0.524 25 I N -3.127 117.450 120.570 0.012 0.000 4.124 25 I HA 0.137 4.307 4.170 -0.000 0.000 0.311 25 I C 2.176 178.274 176.117 -0.033 0.000 1.259 25 I CA 1.307 62.596 61.300 -0.018 0.000 1.315 25 I CB -0.908 37.094 38.000 0.003 0.000 1.223 25 I HN 0.319 nan 8.210 nan 0.000 0.441 26 G N 1.068 109.871 108.800 0.006 0.000 2.476 26 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.218 26 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.218 26 G C 1.738 176.644 174.900 0.009 0.000 1.164 26 G CA 0.791 45.892 45.100 0.002 0.000 0.768 26 G HN 0.311 nan 8.290 nan 0.000 0.560 27 F N 1.196 121.086 119.950 -0.101 0.000 2.186 27 F HA 0.058 4.585 4.527 -0.000 0.000 0.299 27 F C 2.805 178.518 175.800 -0.145 0.000 1.090 27 F CA 1.493 59.429 58.000 -0.105 0.000 1.307 27 F CB 0.088 39.040 39.000 -0.080 0.000 1.019 27 F HN 0.041 nan 8.300 nan 0.000 0.489 28 K N 0.275 120.579 120.400 -0.161 0.000 2.097 28 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 28 K C 1.932 178.273 176.600 -0.432 0.000 1.049 28 K CA 1.494 57.595 56.287 -0.311 0.000 0.933 28 K CB -0.297 32.034 32.500 -0.281 0.000 0.717 28 K HN 0.355 nan 8.250 nan 0.000 0.442 29 L N 0.726 121.701 121.223 -0.412 0.000 2.093 29 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 29 L C 2.320 178.867 176.870 -0.539 0.000 1.085 29 L CA 0.460 54.945 54.840 -0.592 0.000 0.755 29 L CB -0.318 41.488 42.059 -0.422 0.000 0.904 29 L HN 0.227 nan 8.230 nan 0.000 0.435 30 L N -0.438 120.563 121.223 -0.370 0.000 2.042 30 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 30 L C 2.632 179.304 176.870 -0.330 0.000 1.076 30 L CA 1.799 56.461 54.840 -0.297 0.000 0.749 30 L CB -0.754 41.141 42.059 -0.273 0.000 0.893 30 L HN 0.276 nan 8.230 nan 0.000 0.432 31 S N 0.097 115.531 115.700 -0.443 0.000 2.344 31 S HA -0.188 4.282 4.470 -0.000 0.000 0.217 31 S C 2.004 176.463 174.600 -0.235 0.000 1.033 31 S CA 1.249 59.235 58.200 -0.356 0.000 1.017 31 S CB -0.477 62.484 63.200 -0.398 0.000 0.941 31 S HN 0.343 nan 8.310 nan 0.000 0.430 32 L N 0.244 121.292 121.223 -0.293 0.000 1.990 32 L HA -0.129 4.211 4.340 -0.000 0.000 0.213 32 L C 1.748 178.656 176.870 0.064 0.000 1.072 32 L CA 1.629 56.371 54.840 -0.163 0.000 0.755 32 L CB -0.553 41.313 42.059 -0.322 0.000 0.889 32 L HN 0.326 nan 8.230 nan 0.000 0.432 33 F N -0.369 119.562 119.950 -0.032 0.000 2.664 33 F HA 0.097 4.624 4.527 -0.000 0.000 0.301 33 F C 0.625 176.411 175.800 -0.023 0.000 1.126 33 F CA -0.596 57.399 58.000 -0.008 0.000 1.373 33 F CB 0.114 39.119 39.000 0.008 0.000 1.042 33 F HN 0.007 nan 8.300 nan 0.000 0.535 34 K N 0.605 121.042 120.400 0.062 0.000 3.016 34 K HA -0.232 4.088 4.320 -0.000 0.000 0.262 34 K C 0.571 177.182 176.600 0.018 0.000 1.043 34 K CA 0.410 56.709 56.287 0.020 0.000 0.761 34 K CB -2.204 30.320 32.500 0.040 0.000 1.230 34 K HN 0.504 nan 8.250 nan 0.000 0.485 35 L N 0.392 121.620 121.223 0.009 0.000 2.622 35 L HA -0.074 4.266 4.340 -0.000 0.000 0.233 35 L C 2.023 178.890 176.870 -0.004 0.000 1.156 35 L CA 1.281 56.131 54.840 0.016 0.000 0.866 35 L CB -0.564 41.505 42.059 0.017 0.000 0.980 35 L HN 0.272 nan 8.230 nan 0.000 0.448 36 T N -3.556 110.988 114.554 -0.017 0.000 3.035 36 T HA -0.011 4.339 4.350 -0.000 0.000 0.259 36 T C 0.785 175.482 174.700 -0.004 0.000 1.078 36 T CA -0.001 62.091 62.100 -0.013 0.000 1.132 36 T CB -0.136 68.719 68.868 -0.022 0.000 0.900 36 T HN 0.084 nan 8.240 nan 0.000 0.480 37 E N 2.197 122.397 120.200 -0.000 0.000 1.833 37 E HA 0.416 4.766 4.350 -0.000 0.000 0.258 37 E C -0.621 175.984 176.600 0.008 0.000 1.257 37 E CA 0.294 56.697 56.400 0.005 0.000 1.003 37 E CB -0.266 29.440 29.700 0.010 0.000 1.068 37 E HN 0.205 nan 8.360 nan 0.000 0.422 38 T N 1.399 115.956 114.554 0.005 0.000 3.343 38 T HA 0.040 4.390 4.350 -0.000 0.000 0.383 38 T C -0.594 174.107 174.700 0.002 0.000 1.615 38 T CA -0.760 61.343 62.100 0.004 0.000 1.153 38 T CB 1.031 69.900 68.868 0.001 0.000 1.434 38 T HN 0.315 nan 8.240 nan 0.000 0.476 39 D N 1.383 121.784 120.400 0.001 0.000 2.369 39 D HA 0.113 4.753 4.640 -0.000 0.000 0.211 39 D C 0.088 176.386 176.300 -0.002 0.000 1.077 39 D CA 0.225 54.226 54.000 0.001 0.000 0.842 39 D CB 0.724 41.526 40.800 0.003 0.000 0.947 39 D HN 0.416 nan 8.370 nan 0.000 0.509 40 Q N 0.337 120.133 119.800 -0.007 0.000 2.212 40 Q HA 0.269 4.609 4.340 -0.000 0.000 0.238 40 Q C 0.220 176.211 176.000 -0.016 0.000 0.955 40 Q CA -0.506 55.289 55.803 -0.013 0.000 0.906 40 Q CB 1.085 29.809 28.738 -0.024 0.000 1.215 40 Q HN -0.144 nan 8.270 nan 0.000 0.478 41 R N 0.875 121.365 120.500 -0.018 0.000 2.638 41 R HA 0.080 4.420 4.340 -0.000 0.000 0.268 41 R C -0.925 175.361 176.300 -0.024 0.000 1.006 41 R CA 0.542 56.632 56.100 -0.017 0.000 1.088 41 R CB -0.124 30.166 30.300 -0.017 0.000 0.950 41 R HN 0.605 nan 8.270 nan 0.000 0.419 42 I N 1.708 122.268 120.570 -0.016 0.000 2.619 42 I HA 0.214 4.384 4.170 -0.000 0.000 0.292 42 I C -0.289 175.821 176.117 -0.012 0.000 1.100 42 I CA -0.333 60.956 61.300 -0.018 0.000 1.043 42 I CB 2.453 40.446 38.000 -0.011 0.000 1.239 42 I HN 0.447 nan 8.210 nan 0.000 0.420 43 T N 5.872 120.417 114.554 -0.015 0.000 2.823 43 T HA 0.819 5.169 4.350 -0.000 0.000 0.279 43 T C -0.443 174.253 174.700 -0.006 0.000 0.998 43 T CA -0.407 61.688 62.100 -0.008 0.000 0.994 43 T CB 1.323 70.185 68.868 -0.010 0.000 0.960 43 T HN 0.205 nan 8.240 nan 0.000 0.448 44 I N 1.674 122.244 120.570 0.001 0.000 2.478 44 I HA 0.512 4.682 4.170 -0.000 0.000 0.287 44 I C 0.582 176.699 176.117 0.001 0.000 1.042 44 I CA -0.543 60.761 61.300 0.007 0.000 1.067 44 I CB 1.978 39.995 38.000 0.030 0.000 1.233 44 I HN 0.835 nan 8.210 nan 0.000 0.431 45 G N 7.180 115.977 108.800 -0.004 0.000 2.922 45 G HA2 0.527 4.487 3.960 -0.000 0.000 0.335 45 G HA3 0.527 4.487 3.960 -0.000 0.000 0.335 45 G C -0.269 174.626 174.900 -0.009 0.000 1.016 45 G CA -0.392 44.702 45.100 -0.009 0.000 1.306 45 G HN 0.468 nan 8.290 nan 0.000 0.465 46 L N 1.844 123.059 121.223 -0.013 0.000 2.315 46 L HA 0.186 4.526 4.340 -0.000 0.000 0.283 46 L C 0.755 177.612 176.870 -0.023 0.000 1.089 46 L CA -0.467 54.362 54.840 -0.020 0.000 0.833 46 L CB 0.545 42.578 42.059 -0.044 0.000 1.170 46 L HN 0.632 nan 8.230 nan 0.000 0.442 47 N N 2.293 120.984 118.700 -0.016 0.000 2.756 47 N HA -0.170 4.570 4.740 -0.000 0.000 0.248 47 N C -0.265 175.239 175.510 -0.010 0.000 1.062 47 N CA 0.283 53.325 53.050 -0.014 0.000 0.696 47 N CB -0.652 37.821 38.487 -0.024 0.000 0.946 47 N HN 0.444 nan 8.380 nan 0.000 0.548 48 L N -0.719 120.500 121.223 -0.007 0.000 2.506 48 L HA 0.454 4.794 4.340 -0.000 0.000 0.199 48 L C -1.201 175.670 176.870 0.003 0.000 1.178 48 L CA -1.347 53.490 54.840 -0.004 0.000 0.868 48 L CB -0.339 41.717 42.059 -0.006 0.000 1.451 48 L HN 0.095 nan 8.230 nan 0.000 0.526 49 P HA 0.215 nan 4.420 nan 0.000 0.328 49 P C -1.330 175.986 177.300 0.027 0.000 1.305 49 P CA -0.342 62.767 63.100 0.015 0.000 0.745 49 P CB 0.768 32.476 31.700 0.014 0.000 1.462 50 S N -3.893 111.829 115.700 0.037 0.000 3.033 50 S HA 0.235 4.705 4.470 -0.000 0.000 0.138 50 S C 1.095 175.722 174.600 0.046 0.000 0.720 50 S CA -0.244 57.992 58.200 0.060 0.000 0.812 50 S CB -1.415 61.834 63.200 0.080 0.000 1.509 50 S HN 0.656 nan 8.310 nan 0.000 0.561 51 G N 3.483 112.306 108.800 0.037 0.000 2.805 51 G HA2 -0.452 3.508 3.960 -0.000 0.000 0.227 51 G HA3 -0.452 3.508 3.960 -0.000 0.000 0.227 51 G C 1.467 176.379 174.900 0.022 0.000 1.143 51 G CA 1.902 47.018 45.100 0.026 0.000 0.759 51 G HN 0.934 nan 8.290 nan 0.000 0.634 52 E N -0.430 119.783 120.200 0.022 0.000 2.047 52 E HA -0.070 4.280 4.350 -0.000 0.000 0.191 52 E C 1.524 178.135 176.600 0.018 0.000 0.987 52 E CA 0.935 57.344 56.400 0.015 0.000 0.799 52 E CB -0.263 29.442 29.700 0.007 0.000 0.752 52 E HN 0.397 nan 8.360 nan 0.000 0.449 53 M N 0.651 120.267 119.600 0.027 0.000 3.075 53 M HA 0.349 4.829 4.480 -0.000 0.000 0.340 53 M C 0.846 177.164 176.300 0.031 0.000 1.329 53 M CA -0.007 55.310 55.300 0.028 0.000 0.778 53 M CB 0.159 32.779 32.600 0.033 0.000 1.389 53 M HN 0.277 nan 8.290 nan 0.000 0.499 54 G N 2.507 111.323 108.800 0.026 0.000 4.217 54 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.366 54 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.366 54 G C 0.589 175.503 174.900 0.023 0.000 1.707 54 G CA 1.182 46.294 45.100 0.021 0.000 1.697 54 G HN 0.582 nan 8.290 nan 0.000 0.855 55 R N 1.194 121.707 120.500 0.022 0.000 2.562 55 R HA 0.674 5.014 4.340 -0.000 0.000 0.298 55 R C -0.273 176.043 176.300 0.026 0.000 0.961 55 R CA -0.331 55.780 56.100 0.018 0.000 0.881 55 R CB 1.805 32.110 30.300 0.008 0.000 1.159 55 R HN 0.748 nan 8.270 nan 0.000 0.450 56 K N 1.503 121.918 120.400 0.024 0.000 2.444 56 K HA 0.458 4.778 4.320 -0.000 0.000 0.252 56 K C -1.304 175.301 176.600 0.007 0.000 0.993 56 K CA -0.985 55.318 56.287 0.026 0.000 0.847 56 K CB 2.016 34.539 32.500 0.038 0.000 1.340 56 K HN 0.442 nan 8.250 nan 0.000 0.446 57 D N 0.967 121.370 120.400 0.006 0.000 2.268 57 D HA 0.483 5.123 4.640 -0.000 0.000 0.249 57 D C -0.941 175.348 176.300 -0.018 0.000 1.008 57 D CA -0.474 53.524 54.000 -0.002 0.000 0.939 57 D CB 1.868 42.674 40.800 0.009 0.000 1.170 57 D HN 0.424 nan 8.370 nan 0.000 0.468 58 L N 0.488 121.698 121.223 -0.021 0.000 2.493 58 L HA 0.516 4.856 4.340 -0.000 0.000 0.265 58 L C -1.844 175.013 176.870 -0.022 0.000 0.954 58 L CA -0.422 54.396 54.840 -0.037 0.000 0.844 58 L CB 1.641 43.671 42.059 -0.049 0.000 1.302 58 L HN 0.344 nan 8.230 nan 0.000 0.405 59 I N 4.321 124.878 120.570 -0.022 0.000 2.433 59 I HA 0.476 4.646 4.170 -0.000 0.000 0.292 59 I C -0.394 175.708 176.117 -0.025 0.000 1.001 59 I CA -0.640 60.650 61.300 -0.016 0.000 1.119 59 I CB 1.758 39.752 38.000 -0.009 0.000 1.289 59 I HN 0.520 nan 8.210 nan 0.000 0.438 60 K N 7.098 127.481 120.400 -0.029 0.000 2.579 60 K HA 0.431 4.751 4.320 -0.000 0.000 0.225 60 K C -1.263 175.303 176.600 -0.057 0.000 0.992 60 K CA -0.713 55.547 56.287 -0.046 0.000 1.018 60 K CB 1.345 33.822 32.500 -0.039 0.000 1.249 60 K HN 0.385 nan 8.250 nan 0.000 0.489 61 I N 2.110 122.635 120.570 -0.076 0.000 2.308 61 I HA 0.048 4.218 4.170 -0.000 0.000 0.293 61 I C 0.784 176.815 176.117 -0.144 0.000 1.078 61 I CA -0.144 61.103 61.300 -0.088 0.000 1.292 61 I CB 0.273 38.222 38.000 -0.084 0.000 1.423 61 I HN 0.401 nan 8.210 nan 0.000 0.493 62 E N 6.933 127.063 120.200 -0.116 0.000 2.313 62 E HA 0.069 4.419 4.350 -0.000 0.000 0.276 62 E C -0.224 176.283 176.600 -0.154 0.000 1.031 62 E CA -0.314 56.001 56.400 -0.141 0.000 0.857 62 E CB 0.520 30.167 29.700 -0.089 0.000 1.040 62 E HN 0.567 nan 8.360 nan 0.000 0.408 63 N N 2.593 121.169 118.700 -0.207 0.000 2.686 63 N HA -0.165 4.575 4.740 -0.000 0.000 0.261 63 N C -1.290 174.149 175.510 -0.117 0.000 1.001 63 N CA 1.350 54.310 53.050 -0.150 0.000 0.764 63 N CB -1.089 37.363 38.487 -0.059 0.000 0.898 63 N HN 0.454 nan 8.380 nan 0.000 0.544 64 T N -0.064 114.320 114.554 -0.283 0.000 2.957 64 T HA 0.628 4.978 4.350 -0.000 0.000 0.336 64 T C -0.919 173.543 174.700 -0.397 0.000 1.462 64 T CA -0.534 61.474 62.100 -0.154 0.000 1.073 64 T CB 1.276 70.087 68.868 -0.095 0.000 1.319 64 T HN 0.086 nan 8.240 nan 0.000 0.485 65 F N 0.753 120.701 119.950 -0.004 0.000 2.620 65 F HA 0.657 5.184 4.527 -0.000 0.000 0.320 65 F C -0.387 175.411 175.800 -0.003 0.000 1.069 65 F CA -1.236 56.762 58.000 -0.003 0.000 0.953 65 F CB 1.342 40.336 39.000 -0.010 0.000 1.322 65 F HN 0.254 nan 8.300 nan 0.000 0.479 66 L N 1.791 123.122 121.223 0.179 0.000 2.350 66 L HA 0.426 4.766 4.340 -0.000 0.000 0.275 66 L C 0.191 177.084 176.870 0.039 0.000 1.099 66 L CA -0.555 54.331 54.840 0.076 0.000 0.808 66 L CB 1.318 43.400 42.059 0.038 0.000 1.149 66 L HN 0.730 nan 8.230 nan 0.000 0.442 67 S N 0.720 116.412 115.700 -0.013 0.000 2.632 67 S HA 0.215 4.685 4.470 -0.000 0.000 0.271 67 S C 0.721 175.278 174.600 -0.073 0.000 1.260 67 S CA -0.816 57.364 58.200 -0.032 0.000 1.010 67 S CB 1.918 65.099 63.200 -0.031 0.000 0.965 67 S HN 0.625 nan 8.310 nan 0.000 0.534 68 E N 2.104 122.272 120.200 -0.054 0.000 2.241 68 E HA -0.327 4.023 4.350 -0.000 0.000 0.244 68 E C 1.721 178.269 176.600 -0.088 0.000 1.070 68 E CA 2.531 58.896 56.400 -0.058 0.000 0.998 68 E CB -0.687 28.988 29.700 -0.042 0.000 0.879 68 E HN 0.910 nan 8.360 nan 0.000 0.501 69 D N 0.240 120.583 120.400 -0.095 0.000 2.192 69 D HA -0.318 4.322 4.640 -0.000 0.000 0.189 69 D C 1.867 178.032 176.300 -0.224 0.000 1.007 69 D CA 2.029 55.958 54.000 -0.118 0.000 0.859 69 D CB -0.640 40.104 40.800 -0.092 0.000 0.936 69 D HN 0.382 nan 8.370 nan 0.000 0.447 70 Q N 0.237 119.816 119.800 -0.368 0.000 2.124 70 Q HA -0.076 4.264 4.340 -0.000 0.000 0.202 70 Q C 2.702 178.386 176.000 -0.527 0.000 0.977 70 Q CA 1.316 56.623 55.803 -0.827 0.000 0.850 70 Q CB 0.056 28.241 28.738 -0.923 0.000 0.901 70 Q HN 0.293 nan 8.270 nan 0.000 0.429 71 V N 1.102 120.876 119.914 -0.232 0.000 2.548 71 V HA -0.186 3.934 4.120 -0.000 0.000 0.249 71 V C 1.424 177.489 176.094 -0.049 0.000 1.055 71 V CA 1.507 63.760 62.300 -0.079 0.000 1.065 71 V CB -0.421 31.382 31.823 -0.033 0.000 0.681 71 V HN 0.290 nan 8.190 nan 0.000 0.462 72 D N 0.174 120.526 120.400 -0.080 0.000 2.117 72 D HA -0.153 4.487 4.640 -0.000 0.000 0.198 72 D C 2.325 178.580 176.300 -0.075 0.000 0.982 72 D CA 1.159 55.121 54.000 -0.063 0.000 0.828 72 D CB -0.104 40.660 40.800 -0.060 0.000 0.967 72 D HN 0.519 nan 8.370 nan 0.000 0.464 73 Q N 0.470 120.217 119.800 -0.088 0.000 2.050 73 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 73 Q C 2.465 178.474 176.000 0.015 0.000 0.980 73 Q CA 0.607 56.367 55.803 -0.071 0.000 0.840 73 Q CB -0.166 28.646 28.738 0.124 0.000 0.898 73 Q HN 0.256 nan 8.270 nan 0.000 0.424 74 L N 0.442 121.783 121.223 0.197 0.000 2.043 74 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 74 L C 2.291 179.235 176.870 0.122 0.000 1.075 74 L CA 1.413 56.424 54.840 0.285 0.000 0.752 74 L CB -0.369 41.845 42.059 0.259 0.000 0.891 74 L HN 0.225 nan 8.230 nan 0.000 0.432 75 A N -0.361 122.479 122.820 0.034 0.000 1.908 75 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 75 A C 2.200 179.762 177.584 -0.036 0.000 1.181 75 A CA 1.855 53.893 52.037 0.002 0.000 0.627 75 A CB -0.801 18.184 19.000 -0.025 0.000 0.818 75 A HN 0.516 nan 8.150 nan 0.000 0.445 76 L N -1.997 119.150 121.223 -0.126 0.000 2.478 76 L HA -0.032 4.308 4.340 -0.000 0.000 0.223 76 L C 1.496 178.239 176.870 -0.212 0.000 1.140 76 L CA 0.660 55.372 54.840 -0.213 0.000 0.842 76 L CB -0.035 41.824 42.059 -0.334 0.000 0.953 76 L HN 0.517 nan 8.230 nan 0.000 0.452 77 Y N -0.996 119.364 120.300 0.100 0.000 2.442 77 Y HA 0.398 4.948 4.550 -0.000 0.000 0.250 77 Y C 0.800 176.745 175.900 0.075 0.000 1.113 77 Y CA -0.331 57.822 58.100 0.088 0.000 1.273 77 Y CB 0.548 39.058 38.460 0.083 0.000 1.138 77 Y HN 0.013 nan 8.280 nan 0.000 0.522 78 A N 0.697 123.636 122.820 0.198 0.000 2.913 78 A HA 0.328 4.648 4.320 -0.000 0.000 0.284 78 A C -2.312 175.339 177.584 0.111 0.000 1.273 78 A CA -0.640 51.486 52.037 0.150 0.000 0.899 78 A CB 0.179 19.271 19.000 0.153 0.000 1.444 78 A HN -0.056 nan 8.150 nan 0.000 0.586 79 P HA -0.102 nan 4.420 nan 0.000 0.242 79 P C 0.406 177.741 177.300 0.058 0.000 1.197 79 P CA 0.843 63.975 63.100 0.054 0.000 0.765 79 P CB 0.504 32.222 31.700 0.030 0.000 0.936 80 Q N -0.251 119.598 119.800 0.080 0.000 2.324 80 Q HA 0.176 4.516 4.340 -0.000 0.000 0.207 80 Q C 1.382 177.470 176.000 0.147 0.000 0.928 80 Q CA 0.251 56.104 55.803 0.083 0.000 0.890 80 Q CB -0.707 28.089 28.738 0.098 0.000 1.001 80 Q HN 0.176 nan 8.270 nan 0.000 0.517 81 A N 1.888 124.807 122.820 0.166 0.000 2.492 81 A HA 0.307 4.627 4.320 -0.000 0.000 0.236 81 A C -0.046 177.659 177.584 0.201 0.000 1.078 81 A CA 0.494 52.646 52.037 0.192 0.000 0.773 81 A CB 0.157 19.236 19.000 0.132 0.000 1.023 81 A HN 0.213 nan 8.150 nan 0.000 0.504 82 T N 0.220 114.903 114.554 0.214 0.000 2.952 82 T HA 0.529 4.879 4.350 -0.000 0.000 0.305 82 T C -0.849 173.912 174.700 0.102 0.000 1.064 82 T CA -0.525 61.677 62.100 0.170 0.000 1.008 82 T CB 1.451 70.471 68.868 0.253 0.000 1.078 82 T HN 0.597 nan 8.240 nan 0.000 0.459 83 V N 3.071 123.038 119.914 0.087 0.000 2.417 83 V HA 0.532 4.652 4.120 -0.000 0.000 0.291 83 V C -0.708 175.431 176.094 0.075 0.000 1.024 83 V CA -0.978 61.367 62.300 0.074 0.000 0.861 83 V CB 1.404 33.275 31.823 0.081 0.000 0.985 83 V HN 0.811 nan 8.190 nan 0.000 0.436 84 N N 3.579 122.318 118.700 0.064 0.000 2.479 84 N HA 0.431 5.171 4.740 -0.000 0.000 0.261 84 N C -0.387 175.182 175.510 0.097 0.000 0.979 84 N CA -0.531 52.562 53.050 0.071 0.000 0.930 84 N CB 1.421 39.937 38.487 0.048 0.000 1.172 84 N HN 0.502 nan 8.380 nan 0.000 0.499 85 R N 2.172 122.766 120.500 0.157 0.000 2.291 85 R HA 0.289 4.629 4.340 -0.000 0.000 0.333 85 R C -0.181 176.256 176.300 0.228 0.000 1.082 85 R CA -0.057 56.226 56.100 0.305 0.000 0.948 85 R CB 0.374 30.820 30.300 0.243 0.000 1.009 85 R HN 0.453 nan 8.270 nan 0.000 0.460 86 I N 2.788 123.484 120.570 0.209 0.000 2.330 86 I HA 0.209 4.379 4.170 -0.000 0.000 0.289 86 I C -0.280 175.925 176.117 0.146 0.000 1.001 86 I CA -0.579 60.781 61.300 0.100 0.000 1.193 86 I CB 1.282 39.275 38.000 -0.012 0.000 1.345 86 I HN 0.498 nan 8.210 nan 0.000 0.461 87 D N 5.102 125.572 120.400 0.117 0.000 2.498 87 D HA 0.228 4.868 4.640 -0.000 0.000 0.247 87 D C 0.294 176.608 176.300 0.023 0.000 1.070 87 D CA -0.377 53.677 54.000 0.091 0.000 0.842 87 D CB 1.089 41.944 40.800 0.092 0.000 1.361 87 D HN 0.482 nan 8.370 nan 0.000 0.484 88 N N 3.481 122.152 118.700 -0.048 0.000 2.689 88 N HA -0.346 4.394 4.740 -0.000 0.000 0.263 88 N C -0.515 175.072 175.510 0.127 0.000 0.987 88 N CA 1.507 54.538 53.050 -0.031 0.000 0.782 88 N CB -1.090 37.468 38.487 0.117 0.000 0.903 88 N HN 0.642 nan 8.380 nan 0.000 0.547 89 Y N -4.139 116.185 120.300 0.039 0.000 4.138 89 Y HA -0.396 4.154 4.550 -0.000 0.000 0.347 89 Y C 0.857 176.778 175.900 0.035 0.000 1.116 89 Y CA 1.551 59.668 58.100 0.029 0.000 2.132 89 Y CB -1.686 36.786 38.460 0.020 0.000 0.967 89 Y HN 0.583 nan 8.280 nan 0.000 0.470 90 E N 1.316 121.599 120.200 0.139 0.000 2.289 90 E HA 0.420 4.770 4.350 -0.000 0.000 0.278 90 E C -0.128 176.520 176.600 0.079 0.000 1.032 90 E CA -0.169 56.292 56.400 0.103 0.000 0.854 90 E CB 0.738 30.491 29.700 0.088 0.000 1.046 90 E HN 0.101 nan 8.360 nan 0.000 0.409 91 V N 6.620 126.578 119.914 0.072 0.000 2.070 91 V HA -0.064 4.056 4.120 -0.000 0.000 0.239 91 V C 1.311 177.442 176.094 0.062 0.000 1.472 91 V CA 0.096 62.436 62.300 0.068 0.000 1.453 91 V CB -0.157 31.702 31.823 0.059 0.000 1.503 91 V HN 0.708 nan 8.190 nan 0.000 0.501 92 V N 2.756 122.710 119.914 0.067 0.000 2.660 92 V HA -0.047 4.073 4.120 -0.000 0.000 0.257 92 V C 1.319 177.437 176.094 0.040 0.000 1.088 92 V CA 1.895 64.224 62.300 0.048 0.000 1.106 92 V CB -0.616 31.234 31.823 0.045 0.000 0.686 92 V HN 0.892 nan 8.190 nan 0.000 0.481 93 G N -0.405 108.428 108.800 0.055 0.000 2.752 93 G HA2 0.527 4.487 3.960 -0.000 0.000 0.298 93 G HA3 0.527 4.487 3.960 -0.000 0.000 0.298 93 G C -1.310 173.627 174.900 0.062 0.000 1.434 93 G CA -0.634 44.495 45.100 0.048 0.000 1.004 93 G HN 0.131 nan 8.290 nan 0.000 0.560 94 K N 0.745 121.177 120.400 0.055 0.000 2.535 94 K HA 0.682 5.002 4.320 -0.000 0.000 0.253 94 K C -0.567 176.066 176.600 0.055 0.000 0.953 94 K CA -0.558 55.765 56.287 0.062 0.000 0.863 94 K CB 1.327 33.865 32.500 0.063 0.000 1.111 94 K HN 0.610 nan 8.250 nan 0.000 0.431 95 S N 3.392 119.127 115.700 0.058 0.000 2.521 95 S HA 0.519 4.989 4.470 -0.000 0.000 0.295 95 S C -0.707 173.927 174.600 0.056 0.000 1.098 95 S CA -1.064 57.164 58.200 0.048 0.000 0.999 95 S CB 1.866 65.089 63.200 0.039 0.000 1.034 95 S HN 0.723 nan 8.310 nan 0.000 0.483 96 R N 1.724 122.253 120.500 0.048 0.000 2.598 96 R HA 0.608 4.948 4.340 -0.000 0.000 0.279 96 R C -2.477 173.847 176.300 0.039 0.000 0.984 96 R CA -1.905 54.227 56.100 0.054 0.000 0.999 96 R CB 0.728 31.054 30.300 0.044 0.000 1.114 96 R HN 0.540 nan 8.270 nan 0.000 0.493 97 P HA 0.128 nan 4.420 nan 0.000 0.282 97 P C -1.242 176.065 177.300 0.012 0.000 1.249 97 P CA -0.380 62.736 63.100 0.025 0.000 0.806 97 P CB 1.807 33.528 31.700 0.034 0.000 0.984 98 S N 2.022 117.723 115.700 0.001 0.000 2.472 98 S HA 0.402 4.872 4.470 -0.000 0.000 0.303 98 S C 0.177 174.766 174.600 -0.018 0.000 1.099 98 S CA -0.792 57.404 58.200 -0.008 0.000 1.077 98 S CB 0.280 63.475 63.200 -0.007 0.000 1.031 98 S HN 0.354 nan 8.310 nan 0.000 0.487 99 L N 5.559 126.765 121.223 -0.028 0.000 2.506 99 L HA 0.220 4.560 4.340 -0.000 0.000 0.281 99 L C -1.511 175.340 176.870 -0.031 0.000 1.228 99 L CA -0.923 53.894 54.840 -0.039 0.000 0.850 99 L CB 0.134 42.162 42.059 -0.052 0.000 1.110 99 L HN 0.576 nan 8.230 nan 0.000 0.496 100 P HA 0.219 nan 4.420 nan 0.000 0.301 100 P C -0.310 176.982 177.300 -0.013 0.000 1.309 100 P CA -0.581 62.507 63.100 -0.020 0.000 0.782 100 P CB 0.734 32.422 31.700 -0.020 0.000 1.282 101 E N -0.158 120.038 120.200 -0.007 0.000 2.051 101 E HA -0.025 4.325 4.350 -0.000 0.000 0.189 101 E C 0.677 177.286 176.600 0.016 0.000 0.979 101 E CA 0.935 57.335 56.400 0.001 0.000 0.803 101 E CB 0.200 29.898 29.700 -0.002 0.000 0.761 101 E HN 0.357 nan 8.360 nan 0.000 0.451 102 R N 0.446 120.957 120.500 0.018 0.000 2.628 102 R HA 0.366 4.706 4.340 -0.000 0.000 0.288 102 R C -1.265 175.068 176.300 0.055 0.000 0.980 102 R CA -0.580 55.546 56.100 0.043 0.000 0.891 102 R CB 1.447 31.761 30.300 0.024 0.000 1.188 102 R HN -0.056 nan 8.270 nan 0.000 0.450 103 I N 2.749 123.384 120.570 0.109 0.000 2.362 103 I HA 0.355 4.525 4.170 -0.000 0.000 0.289 103 I C -0.415 175.794 176.117 0.154 0.000 0.994 103 I CA -0.748 60.614 61.300 0.105 0.000 1.158 103 I CB 1.293 39.349 38.000 0.093 0.000 1.315 103 I HN 0.574 nan 8.210 nan 0.000 0.451 104 D N 3.727 124.187 120.400 0.100 0.000 2.384 104 D HA 0.326 4.966 4.640 -0.000 0.000 0.250 104 D C 0.636 177.000 176.300 0.106 0.000 1.029 104 D CA -0.185 53.874 54.000 0.098 0.000 0.990 104 D CB 0.592 41.425 40.800 0.055 0.000 1.175 104 D HN 0.619 nan 8.370 nan 0.000 0.532 105 N N -1.079 117.683 118.700 0.103 0.000 2.604 105 N HA -0.304 4.436 4.740 -0.000 0.000 0.246 105 N C 0.540 176.119 175.510 0.114 0.000 1.190 105 N CA 1.445 54.553 53.050 0.097 0.000 0.738 105 N CB -1.542 36.985 38.487 0.066 0.000 1.125 105 N HN 0.210 nan 8.380 nan 0.000 0.561 106 V N -5.904 114.098 119.914 0.146 0.000 3.371 106 V HA 0.401 4.521 4.120 -0.000 0.000 0.246 106 V C 0.697 176.895 176.094 0.173 0.000 1.303 106 V CA -0.262 62.131 62.300 0.154 0.000 1.156 106 V CB -0.145 31.785 31.823 0.177 0.000 0.929 106 V HN 0.086 nan 8.190 nan 0.000 0.459 107 L N 1.569 122.914 121.223 0.203 0.000 2.436 107 L HA 0.477 4.817 4.340 -0.000 0.000 0.265 107 L C -0.024 177.015 176.870 0.282 0.000 1.168 107 L CA 0.217 55.148 54.840 0.152 0.000 0.815 107 L CB 1.060 43.051 42.059 -0.112 0.000 1.109 107 L HN 0.001 nan 8.230 nan 0.000 0.462 108 V N 1.225 121.256 119.914 0.194 0.000 2.384 108 V HA 0.198 4.318 4.120 -0.000 0.000 0.287 108 V C -0.119 176.138 176.094 0.272 0.000 1.020 108 V CA -0.878 61.566 62.300 0.240 0.000 0.850 108 V CB 1.602 33.516 31.823 0.153 0.000 0.987 108 V HN 0.952 nan 8.190 nan 0.000 0.436 109 C N 8.542 128.080 119.300 0.397 0.000 2.633 109 C HA 0.199 4.659 4.460 -0.000 0.000 0.415 109 C C -0.337 174.715 174.990 0.103 0.000 1.393 109 C CA -0.829 58.397 59.018 0.347 0.000 1.700 109 C CB 0.209 28.098 27.740 0.250 0.000 2.541 109 C HN 0.839 nan 8.230 nan 0.000 0.603 110 P HA -0.112 nan 4.420 nan 0.000 0.218 110 P C 0.054 177.288 177.300 -0.110 0.000 1.146 110 P CA 1.162 64.014 63.100 -0.414 0.000 0.813 110 P CB -0.188 30.896 31.700 -1.027 0.000 0.778 111 N N -0.620 118.135 118.700 0.092 0.000 2.420 111 N HA 0.011 4.751 4.740 -0.000 0.000 0.262 111 N C 0.803 176.469 175.510 0.260 0.000 1.144 111 N CA 0.340 53.541 53.050 0.253 0.000 0.952 111 N CB 0.157 38.869 38.487 0.375 0.000 1.081 111 N HN -0.171 nan 8.380 nan 0.000 0.480 112 S N 3.252 119.038 115.700 0.142 0.000 2.374 112 S HA -0.215 4.255 4.470 -0.000 0.000 0.227 112 S C 1.238 175.931 174.600 0.155 0.000 1.037 112 S CA 1.392 59.634 58.200 0.070 0.000 1.024 112 S CB -0.373 62.845 63.200 0.030 0.000 0.861 112 S HN 0.768 nan 8.310 nan 0.000 0.456 113 N N 0.417 119.209 118.700 0.153 0.000 2.362 113 N HA 0.087 4.827 4.740 -0.000 0.000 0.204 113 N C -0.460 175.129 175.510 0.131 0.000 1.166 113 N CA -0.176 52.951 53.050 0.129 0.000 0.831 113 N CB -0.238 38.303 38.487 0.090 0.000 1.008 113 N HN 0.355 nan 8.380 nan 0.000 0.472 114 C N 0.233 119.633 119.300 0.167 0.000 2.514 114 C HA 0.244 4.704 4.460 -0.000 0.000 0.392 114 C C 2.182 177.110 174.990 -0.103 0.000 1.294 114 C CA -0.861 58.163 59.018 0.010 0.000 1.957 114 C CB -1.159 26.532 27.740 -0.083 0.000 2.541 114 C HN 0.507 nan 8.230 nan 0.000 0.569 115 I N 4.959 125.468 120.570 -0.101 0.000 2.315 115 I HA -0.161 4.009 4.170 -0.000 0.000 0.251 115 I C 2.588 178.531 176.117 -0.290 0.000 1.125 115 I CA 2.481 63.694 61.300 -0.145 0.000 1.392 115 I CB -0.151 37.776 38.000 -0.122 0.000 1.065 115 I HN 0.923 nan 8.210 nan 0.000 0.424 116 S N -0.537 114.876 115.700 -0.478 0.000 2.400 116 S HA -0.354 4.116 4.470 -0.000 0.000 0.234 116 S C 1.906 176.287 174.600 -0.366 0.000 1.049 116 S CA 1.924 59.787 58.200 -0.561 0.000 1.039 116 S CB -1.327 61.544 63.200 -0.548 0.000 0.856 116 S HN 0.692 nan 8.310 nan 0.000 0.465 117 H N 2.282 121.295 119.070 -0.096 0.000 2.253 117 H HA 0.189 4.745 4.556 -0.000 0.000 0.299 117 H C 2.662 177.954 175.328 -0.060 0.000 1.064 117 H CA 1.218 57.232 56.048 -0.056 0.000 1.264 117 H CB -0.614 29.131 29.762 -0.030 0.000 1.371 117 H HN 0.559 nan 8.280 nan 0.000 0.493 118 A N 0.562 123.417 122.820 0.059 0.000 2.178 118 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 118 A C 0.613 178.182 177.584 -0.027 0.000 1.157 118 A CA 0.988 53.034 52.037 0.015 0.000 0.689 118 A CB 0.034 19.041 19.000 0.012 0.000 0.787 118 A HN 0.303 nan 8.150 nan 0.000 0.465 119 E N -1.269 118.888 120.200 -0.071 0.000 2.312 119 E HA 0.365 4.715 4.350 -0.000 0.000 0.267 119 E C -2.684 173.864 176.600 -0.088 0.000 0.894 119 E CA -2.281 54.070 56.400 -0.082 0.000 0.773 119 E CB 1.035 30.666 29.700 -0.115 0.000 1.241 119 E HN -0.113 nan 8.360 nan 0.000 0.432 120 P HA -0.001 nan 4.420 nan 0.000 0.251 120 P C -0.359 176.908 177.300 -0.056 0.000 1.624 120 P CA 0.256 63.329 63.100 -0.045 0.000 0.907 120 P CB -0.408 31.276 31.700 -0.025 0.000 1.867 121 V N -3.400 116.454 119.914 -0.100 0.000 2.628 121 V HA 0.557 4.677 4.120 -0.000 0.000 0.306 121 V C 0.263 176.326 176.094 -0.053 0.000 1.045 121 V CA -1.261 60.989 62.300 -0.082 0.000 0.905 121 V CB 1.893 33.616 31.823 -0.168 0.000 0.997 121 V HN 0.052 nan 8.190 nan 0.000 0.436 122 S N 3.648 119.355 115.700 0.013 0.000 2.533 122 S HA 0.283 4.753 4.470 -0.000 0.000 0.282 122 S C 0.627 175.269 174.600 0.069 0.000 1.304 122 S CA 0.042 58.265 58.200 0.038 0.000 1.063 122 S CB -0.064 63.163 63.200 0.046 0.000 0.881 122 S HN 1.463 nan 8.310 nan 0.000 0.493 123 S N 4.160 119.898 115.700 0.062 0.000 2.589 123 S HA 0.482 4.952 4.470 -0.000 0.000 0.265 123 S C 0.080 174.710 174.600 0.050 0.000 1.342 123 S CA -0.736 57.502 58.200 0.063 0.000 1.005 123 S CB 1.063 64.315 63.200 0.085 0.000 0.909 123 S HN 0.810 nan 8.310 nan 0.000 0.555 124 S N 0.167 115.806 115.700 -0.103 0.000 2.543 124 S HA 0.645 5.115 4.470 -0.000 0.000 0.273 124 S C -1.893 172.516 174.600 -0.318 0.000 1.152 124 S CA -0.757 57.390 58.200 -0.088 0.000 0.910 124 S CB 0.346 63.501 63.200 -0.074 0.000 1.105 124 S HN 0.543 nan 8.310 nan 0.000 0.465 125 F N 2.459 122.430 119.950 0.035 0.000 2.529 125 F HA 0.720 5.247 4.527 -0.000 0.000 0.320 125 F C 0.526 176.335 175.800 0.015 0.000 1.118 125 F CA -0.603 57.421 58.000 0.040 0.000 0.915 125 F CB 2.013 41.050 39.000 0.060 0.000 1.161 125 F HN 0.729 nan 8.300 nan 0.000 0.445 126 A N 2.446 125.386 122.820 0.200 0.000 2.316 126 A HA 0.710 5.030 4.320 -0.000 0.000 0.284 126 A C -0.864 176.788 177.584 0.114 0.000 1.115 126 A CA -0.502 51.598 52.037 0.106 0.000 0.812 126 A CB 0.662 19.694 19.000 0.054 0.000 1.064 126 A HN 0.547 nan 8.150 nan 0.000 0.489 127 V N 3.274 123.223 119.914 0.058 0.000 2.284 127 V HA 0.364 4.483 4.120 -0.000 0.000 0.274 127 V C 0.290 176.388 176.094 0.007 0.000 1.023 127 V CA -0.488 61.829 62.300 0.029 0.000 0.808 127 V CB 0.569 32.393 31.823 0.001 0.000 1.035 127 V HN 0.943 nan 8.190 nan 0.000 0.445 128 R N 3.525 124.031 120.500 0.009 0.000 2.207 128 R HA 0.491 4.831 4.340 -0.000 0.000 0.334 128 R C -0.535 175.756 176.300 -0.015 0.000 1.013 128 R CA -0.620 55.479 56.100 -0.001 0.000 0.858 128 R CB 0.674 30.977 30.300 0.005 0.000 1.094 128 R HN 0.455 nan 8.270 nan 0.000 0.457 129 K N 3.962 124.346 120.400 -0.025 0.000 2.338 129 K HA 0.161 4.481 4.320 -0.000 0.000 0.290 129 K C -0.257 176.329 176.600 -0.023 0.000 1.069 129 K CA -0.061 56.203 56.287 -0.040 0.000 0.941 129 K CB 0.819 33.293 32.500 -0.042 0.000 1.023 129 K HN 0.477 nan 8.250 nan 0.000 0.477 130 R N 1.413 121.902 120.500 -0.018 0.000 2.500 130 R HA 0.251 4.591 4.340 -0.000 0.000 0.275 130 R C 1.157 177.455 176.300 -0.004 0.000 1.051 130 R CA -0.194 55.904 56.100 -0.004 0.000 1.088 130 R CB 0.925 31.231 30.300 0.010 0.000 1.063 130 R HN 0.767 nan 8.270 nan 0.000 0.511 131 A N 1.866 124.687 122.820 0.001 0.000 2.032 131 A HA -0.268 4.052 4.320 -0.000 0.000 0.221 131 A C 1.809 179.400 177.584 0.011 0.000 1.165 131 A CA 2.144 54.183 52.037 0.003 0.000 0.645 131 A CB -0.545 18.458 19.000 0.004 0.000 0.807 131 A HN 0.812 nan 8.150 nan 0.000 0.453 132 N N -0.578 118.133 118.700 0.018 0.000 2.148 132 N HA -0.032 4.708 4.740 -0.000 0.000 0.186 132 N C 0.531 176.068 175.510 0.045 0.000 1.031 132 N CA 1.736 54.805 53.050 0.032 0.000 0.848 132 N CB 0.171 38.680 38.487 0.037 0.000 1.005 132 N HN 0.673 nan 8.380 nan 0.000 0.427 133 D N -1.972 118.452 120.400 0.040 0.000 3.376 133 D HA 0.105 4.745 4.640 -0.000 0.000 0.344 133 D C -1.039 175.235 176.300 -0.043 0.000 1.428 133 D CA -0.566 53.463 54.000 0.048 0.000 0.949 133 D CB 0.319 41.237 40.800 0.198 0.000 1.451 133 D HN 0.005 nan 8.370 nan 0.000 0.578 134 I N 0.956 121.442 120.570 -0.140 0.000 2.307 134 I HA 0.506 4.676 4.170 -0.000 0.000 0.289 134 I C 0.048 176.167 176.117 0.004 0.000 1.021 134 I CA -0.588 60.607 61.300 -0.175 0.000 1.224 134 I CB 1.297 38.990 38.000 -0.512 0.000 1.376 134 I HN 0.502 nan 8.210 nan 0.000 0.470 135 A N 8.260 131.092 122.820 0.020 0.000 2.309 135 A HA 0.678 4.998 4.320 -0.000 0.000 0.290 135 A C -0.550 177.073 177.584 0.066 0.000 1.206 135 A CA -0.288 51.782 52.037 0.056 0.000 0.850 135 A CB 0.241 19.264 19.000 0.038 0.000 1.118 135 A HN 0.699 nan 8.150 nan 0.000 0.523 136 L N 2.855 124.145 121.223 0.111 0.000 2.322 136 L HA 0.476 4.816 4.340 -0.000 0.000 0.281 136 L C 0.353 177.412 176.870 0.314 0.000 1.014 136 L CA -0.373 54.563 54.840 0.160 0.000 0.815 136 L CB 1.719 43.767 42.059 -0.018 0.000 1.247 136 L HN 0.654 nan 8.230 nan 0.000 0.421 137 K N 2.582 123.193 120.400 0.351 0.000 2.274 137 K HA 0.312 4.632 4.320 -0.000 0.000 0.262 137 K C -0.874 175.909 176.600 0.305 0.000 0.961 137 K CA -0.579 55.874 56.287 0.277 0.000 0.833 137 K CB 1.793 34.353 32.500 0.099 0.000 1.102 137 K HN 0.693 nan 8.250 nan 0.000 0.436 138 C N 4.130 123.554 119.300 0.207 0.000 2.657 138 C HA 0.075 4.535 4.460 -0.000 0.000 0.420 138 C C 1.966 176.826 174.990 -0.217 0.000 1.323 138 C CA 0.110 58.988 59.018 -0.233 0.000 1.894 138 C CB -0.018 27.717 27.740 -0.008 0.000 2.681 138 C HN 1.050 nan 8.230 nan 0.000 0.613 139 K N 2.416 122.593 120.400 -0.372 0.000 2.097 139 K HA -0.103 4.217 4.320 -0.000 0.000 0.205 139 K C 1.021 177.313 176.600 -0.513 0.000 1.050 139 K CA 1.965 57.988 56.287 -0.441 0.000 0.938 139 K CB -0.136 31.991 32.500 -0.622 0.000 0.718 139 K HN 0.885 nan 8.250 nan 0.000 0.442 140 Y N 0.079 120.290 120.300 -0.148 0.000 2.190 140 Y HA -0.119 4.431 4.550 0.000 0.000 0.290 140 Y C 2.644 178.509 175.900 -0.060 0.000 1.115 140 Y CA 1.064 59.104 58.100 -0.100 0.000 1.107 140 Y CB -0.568 37.819 38.460 -0.122 0.000 1.033 140 Y HN 0.305 nan 8.280 nan 0.000 0.502 141 C N -0.121 119.250 119.300 0.119 0.000 2.576 141 C HA 0.184 4.644 4.460 -0.000 0.000 0.267 141 C C 0.931 175.946 174.990 0.041 0.000 1.364 141 C CA -0.018 59.052 59.018 0.087 0.000 1.723 141 C CB -1.384 26.430 27.740 0.123 0.000 1.778 141 C HN 0.681 nan 8.230 nan 0.000 0.572 142 E N -0.321 119.883 120.200 0.008 0.000 3.370 142 E HA -0.241 4.109 4.350 -0.000 0.000 0.291 142 E C -0.113 176.472 176.600 -0.025 0.000 0.916 142 E CA 0.902 57.291 56.400 -0.018 0.000 0.981 142 E CB -1.170 28.515 29.700 -0.026 0.000 1.498 142 E HN 0.785 nan 8.360 nan 0.000 0.452 143 K N 0.997 121.386 120.400 -0.018 0.000 2.202 143 K HA 0.314 4.634 4.320 -0.000 0.000 0.264 143 K C 0.168 176.621 176.600 -0.245 0.000 1.010 143 K CA -0.015 56.161 56.287 -0.186 0.000 0.940 143 K CB 0.914 33.240 32.500 -0.290 0.000 0.983 143 K HN 0.077 nan 8.250 nan 0.000 0.475 144 E N 1.845 121.801 120.200 -0.406 0.000 2.195 144 E HA 0.399 4.749 4.350 -0.000 0.000 0.271 144 E C -1.296 174.999 176.600 -0.509 0.000 0.923 144 E CA -0.602 55.653 56.400 -0.242 0.000 0.790 144 E CB 0.788 30.419 29.700 -0.115 0.000 1.155 144 E HN 0.277 nan 8.360 nan 0.000 0.402 145 F N 0.406 120.412 119.950 0.093 0.000 2.650 145 F HA 0.305 4.832 4.527 0.000 0.000 0.320 145 F C 0.290 176.120 175.800 0.050 0.000 1.091 145 F CA -0.969 57.071 58.000 0.065 0.000 0.962 145 F CB 1.785 40.824 39.000 0.064 0.000 1.363 145 F HN 0.265 nan 8.300 nan 0.000 0.482 146 S N 0.631 116.473 115.700 0.238 0.000 2.548 146 S HA 0.061 4.531 4.470 -0.000 0.000 0.277 146 S C 1.293 175.994 174.600 0.168 0.000 1.315 146 S CA -0.469 57.832 58.200 0.168 0.000 1.050 146 S CB 0.168 63.434 63.200 0.110 0.000 0.918 146 S HN 0.804 nan 8.310 nan 0.000 0.497 147 H N 4.836 123.924 119.070 0.029 0.000 2.518 147 H HA -0.062 4.494 4.556 -0.000 0.000 0.292 147 H C 0.996 176.321 175.328 -0.005 0.000 1.068 147 H CA 1.640 57.680 56.048 -0.014 0.000 1.275 147 H CB -0.331 29.415 29.762 -0.027 0.000 1.375 147 H HN 0.583 nan 8.280 nan 0.000 0.563 148 N N 0.960 119.489 118.700 -0.284 0.000 2.250 148 N HA -0.068 4.672 4.740 -0.000 0.000 0.181 148 N C 2.240 177.682 175.510 -0.112 0.000 1.017 148 N CA 1.181 54.050 53.050 -0.302 0.000 0.866 148 N CB -0.151 38.174 38.487 -0.271 0.000 0.985 148 N HN 0.236 nan 8.380 nan 0.000 0.429 149 V N 1.158 121.050 119.914 -0.037 0.000 2.287 149 V HA -0.184 3.936 4.120 -0.000 0.000 0.248 149 V C 2.508 178.553 176.094 -0.081 0.000 1.053 149 V CA 1.347 63.634 62.300 -0.021 0.000 1.027 149 V CB -0.676 31.191 31.823 0.073 0.000 0.646 149 V HN 0.033 nan 8.190 nan 0.000 0.447 150 V N -0.315 119.544 119.914 -0.092 0.000 2.244 150 V HA -0.186 3.934 4.120 -0.000 0.000 0.244 150 V C 2.194 178.238 176.094 -0.083 0.000 1.042 150 V CA 1.809 64.016 62.300 -0.156 0.000 1.006 150 V CB -0.533 31.139 31.823 -0.251 0.000 0.641 150 V HN 0.432 nan 8.190 nan 0.000 0.446 151 L N 0.709 121.914 121.223 -0.031 0.000 2.633 151 L HA 0.064 4.404 4.340 -0.000 0.000 0.235 151 L C 1.414 178.302 176.870 0.029 0.000 1.163 151 L CA 0.191 55.065 54.840 0.057 0.000 0.859 151 L CB -0.747 41.400 42.059 0.147 0.000 0.973 151 L HN 0.331 nan 8.230 nan 0.000 0.451 152 A N 2.213 125.020 122.820 -0.022 0.000 2.517 152 A HA -0.018 4.302 4.320 -0.000 0.000 0.284 152 A C 0.706 178.276 177.584 -0.024 0.000 1.195 152 A CA -0.038 51.982 52.037 -0.029 0.000 0.873 152 A CB -0.957 18.018 19.000 -0.042 0.000 1.055 152 A HN 0.651 nan 8.150 nan 0.000 0.538 153 N N 0.000 118.686 118.700 -0.024 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.030 53.050 -0.033 0.000 0.885 153 N CB 0.000 38.454 38.487 -0.056 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667