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 3nxz_1_C DATA FIRST_RESID 2 DATA SEQUENCE IIERLVGNLR DLNPLDFSVD HVDLEWFETR KKIARFKTRQ GKDIAIRLKD DATA SEQUENCE APKLGLSQGD ILFKEEKEII AVNILDSEVI HIQAKSVAEV AKICYEIGNR DATA SEQUENCE HAALYYGESQ FEFKTPFEKP TLALLEKLGV QNRVLSSKLD SKERLTVS 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.161 176.117 0.073 0.000 1.063 2 I CA 0.000 61.331 61.300 0.052 0.000 1.566 2 I CB 0.000 38.022 38.000 0.037 0.000 1.214 3 I N 5.587 126.207 120.570 0.084 0.000 2.472 3 I HA 0.266 4.436 4.170 -0.000 0.000 0.290 3 I C 1.452 177.608 176.117 0.064 0.000 1.016 3 I CA 0.681 62.037 61.300 0.093 0.000 1.348 3 I CB 0.736 38.807 38.000 0.119 0.000 1.417 3 I HN 0.530 nan 8.210 nan 0.000 0.521 4 E N 3.474 123.705 120.200 0.051 0.000 2.399 4 E HA 0.211 4.561 4.350 -0.000 0.000 0.206 4 E C 0.204 176.821 176.600 0.029 0.000 0.812 4 E CA 0.091 56.512 56.400 0.035 0.000 1.138 4 E CB 0.807 30.523 29.700 0.026 0.000 1.140 4 E HN 0.370 nan 8.360 nan 0.000 0.536 5 R N 0.824 121.339 120.500 0.025 0.000 2.575 5 R HA 0.378 4.718 4.340 -0.000 0.000 0.293 5 R C -0.768 175.539 176.300 0.012 0.000 0.983 5 R CA -0.442 55.667 56.100 0.014 0.000 0.887 5 R CB 1.277 31.578 30.300 0.001 0.000 1.184 5 R HN -0.088 nan 8.270 nan 0.000 0.445 6 L N 4.476 125.705 121.223 0.010 0.000 2.559 6 L HA 0.029 4.369 4.340 -0.000 0.000 0.274 6 L C 0.274 177.136 176.870 -0.013 0.000 1.205 6 L CA 0.029 54.871 54.840 0.003 0.000 0.907 6 L CB 0.690 42.752 42.059 0.005 0.000 1.153 6 L HN 0.525 nan 8.230 nan 0.000 0.490 7 V N 3.696 123.594 119.914 -0.027 0.000 3.219 7 V HA 0.269 4.389 4.120 -0.000 0.000 0.377 7 V C 1.132 177.199 176.094 -0.045 0.000 1.275 7 V CA 0.520 62.791 62.300 -0.047 0.000 1.366 7 V CB -1.117 30.658 31.823 -0.080 0.000 1.282 7 V HN 1.181 nan 8.190 nan 0.000 0.487 8 G N 1.072 109.856 108.800 -0.027 0.000 2.525 8 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.248 8 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.248 8 G C -0.326 174.561 174.900 -0.022 0.000 1.238 8 G CA 0.152 45.239 45.100 -0.021 0.000 0.926 8 G HN 0.629 nan 8.290 nan 0.000 0.574 9 N N -0.060 118.627 118.700 -0.022 0.000 2.369 9 N HA 0.373 5.112 4.740 -0.000 0.000 0.287 9 N C 1.559 177.057 175.510 -0.020 0.000 1.067 9 N CA -0.214 52.827 53.050 -0.015 0.000 0.888 9 N CB 1.684 40.172 38.487 0.002 0.000 1.616 9 N HN 0.570 nan 8.380 nan 0.000 0.482 10 L N 2.735 123.945 121.223 -0.021 0.000 2.211 10 L HA -0.254 4.086 4.340 -0.000 0.000 0.216 10 L C 2.487 179.361 176.870 0.007 0.000 1.092 10 L CA 1.398 56.228 54.840 -0.018 0.000 0.767 10 L CB -0.553 41.512 42.059 0.010 0.000 0.894 10 L HN 0.589 nan 8.230 nan 0.000 0.437 11 R N 1.920 122.427 120.500 0.012 0.000 2.139 11 R HA -0.193 4.147 4.340 -0.000 0.000 0.243 11 R C 0.257 176.566 176.300 0.016 0.000 1.145 11 R CA 1.745 57.855 56.100 0.017 0.000 0.976 11 R CB -1.196 29.114 30.300 0.016 0.000 0.866 11 R HN 0.552 nan 8.270 nan 0.000 0.449 12 D N 2.076 122.481 120.400 0.009 0.000 2.551 12 D HA 0.288 4.928 4.640 -0.000 0.000 0.223 12 D C 0.482 176.793 176.300 0.018 0.000 1.144 12 D CA 0.021 54.027 54.000 0.011 0.000 1.025 12 D CB 0.615 41.417 40.800 0.003 0.000 1.085 12 D HN 0.328 nan 8.370 nan 0.000 0.506 13 L N 1.682 122.926 121.223 0.034 0.000 2.605 13 L HA 0.078 4.418 4.340 -0.000 0.000 0.296 13 L C 1.038 177.961 176.870 0.088 0.000 1.255 13 L CA 0.003 54.879 54.840 0.061 0.000 0.879 13 L CB -1.405 40.691 42.059 0.061 0.000 1.124 13 L HN 0.784 nan 8.230 nan 0.000 0.507 14 N N -0.349 118.451 118.700 0.168 0.000 2.791 14 N HA -0.098 4.641 4.740 -0.000 0.000 0.250 14 N C -2.390 173.255 175.510 0.225 0.000 1.082 14 N CA 0.734 53.932 53.050 0.247 0.000 0.680 14 N CB -1.016 37.501 38.487 0.050 0.000 0.918 14 N HN 0.864 nan 8.380 nan 0.000 0.555 15 P HA 0.210 nan 4.420 nan 0.000 0.249 15 P C -0.623 176.747 177.300 0.116 0.000 1.583 15 P CA -0.379 62.793 63.100 0.120 0.000 0.988 15 P CB -0.081 31.656 31.700 0.061 0.000 1.530 16 L N -1.667 119.709 121.223 0.256 0.000 3.516 16 L HA -0.250 4.090 4.340 -0.000 0.000 0.541 16 L C 0.586 177.473 176.870 0.027 0.000 1.005 16 L CA 1.027 56.019 54.840 0.253 0.000 1.063 16 L CB -2.775 39.467 42.059 0.304 0.000 0.909 16 L HN 0.118 nan 8.230 nan 0.000 0.647 17 D N 0.167 120.489 120.400 -0.130 0.000 2.235 17 D HA -0.248 4.392 4.640 -0.000 0.000 0.173 17 D C -0.133 175.686 176.300 -0.802 0.000 1.522 17 D CA 2.383 56.099 54.000 -0.474 0.000 1.559 17 D CB -0.789 39.701 40.800 -0.517 0.000 1.362 17 D HN 0.550 nan 8.370 nan 0.000 0.511 18 F N 0.095 120.043 119.950 -0.003 0.000 2.591 18 F HA 0.418 4.945 4.527 -0.000 0.000 0.309 18 F C 0.204 175.998 175.800 -0.011 0.000 1.098 18 F CA -0.593 57.403 58.000 -0.006 0.000 0.937 18 F CB 1.824 40.817 39.000 -0.011 0.000 1.250 18 F HN -0.104 nan 8.300 nan 0.000 0.447 19 S N 1.719 117.518 115.700 0.165 0.000 2.455 19 S HA 0.588 5.057 4.470 -0.000 0.000 0.278 19 S C -0.824 173.816 174.600 0.066 0.000 1.216 19 S CA -0.524 57.729 58.200 0.089 0.000 1.055 19 S CB 0.444 63.679 63.200 0.058 0.000 0.939 19 S HN 0.439 nan 8.310 nan 0.000 0.494 20 V N 4.223 124.135 119.914 -0.004 0.000 2.347 20 V HA 0.358 4.478 4.120 -0.000 0.000 0.280 20 V C -0.134 175.828 176.094 -0.222 0.000 1.021 20 V CA -0.746 61.464 62.300 -0.151 0.000 0.847 20 V CB 1.266 32.926 31.823 -0.271 0.000 0.990 20 V HN 0.933 nan 8.190 nan 0.000 0.444 21 D N 3.211 123.501 120.400 -0.183 0.000 2.317 21 D HA 0.307 4.947 4.640 -0.000 0.000 0.234 21 D C -0.253 175.935 176.300 -0.188 0.000 1.112 21 D CA -0.237 53.682 54.000 -0.135 0.000 0.840 21 D CB 0.588 41.346 40.800 -0.070 0.000 1.078 21 D HN 0.633 nan 8.370 nan 0.000 0.486 22 H N 0.975 120.030 119.070 -0.026 0.000 2.481 22 H HA 0.455 5.011 4.556 -0.001 0.000 0.339 22 H C -0.113 175.166 175.328 -0.081 0.000 1.131 22 H CA -0.726 55.293 56.048 -0.048 0.000 1.301 22 H CB 1.493 31.228 29.762 -0.045 0.000 1.476 22 H HN 0.049 nan 8.280 nan 0.000 0.529 23 V N 2.804 122.723 119.914 0.008 0.000 2.427 23 V HA 0.099 4.219 4.120 -0.000 0.000 0.286 23 V C -0.327 175.657 176.094 -0.183 0.000 1.034 23 V CA -0.532 61.680 62.300 -0.147 0.000 0.893 23 V CB 1.454 33.113 31.823 -0.273 0.000 0.982 23 V HN 0.794 nan 8.190 nan 0.000 0.452 24 D N 5.029 125.296 120.400 -0.220 0.000 2.454 24 D HA 0.473 5.113 4.640 -0.000 0.000 0.225 24 D C -0.410 175.744 176.300 -0.243 0.000 1.081 24 D CA 0.012 53.901 54.000 -0.185 0.000 0.864 24 D CB 1.385 42.122 40.800 -0.105 0.000 1.040 24 D HN 0.303 nan 8.370 nan 0.000 0.517 25 L N 1.847 122.922 121.223 -0.245 0.000 2.334 25 L HA 0.327 4.666 4.340 -0.000 0.000 0.275 25 L C 1.035 177.775 176.870 -0.216 0.000 1.036 25 L CA -0.925 53.762 54.840 -0.254 0.000 0.807 25 L CB 1.414 43.326 42.059 -0.244 0.000 1.231 25 L HN 0.095 nan 8.230 nan 0.000 0.438 26 E N 1.604 121.600 120.200 -0.341 0.000 2.345 26 E HA -0.020 4.330 4.350 -0.000 0.000 0.259 26 E C 0.679 176.974 176.600 -0.508 0.000 1.117 26 E CA -0.287 55.821 56.400 -0.485 0.000 0.913 26 E CB 0.876 29.954 29.700 -1.036 0.000 1.057 26 E HN 0.668 nan 8.360 nan 0.000 0.432 27 W N 1.838 122.935 121.300 -0.339 0.000 2.363 27 W HA -0.210 4.450 4.660 -0.001 0.000 0.296 27 W C 1.339 177.826 176.519 -0.053 0.000 1.212 27 W CA 0.734 58.004 57.345 -0.125 0.000 1.260 27 W CB -1.000 28.461 29.460 0.001 0.000 1.131 27 W HN 0.475 nan 8.180 nan 0.000 0.530 28 F N 0.843 120.296 119.950 -0.830 0.000 2.748 28 F HA 0.259 4.786 4.527 -0.000 0.000 0.299 28 F C 1.689 177.325 175.800 -0.273 0.000 1.154 28 F CA 0.606 58.192 58.000 -0.691 0.000 1.446 28 F CB -1.082 37.240 39.000 -1.130 0.000 1.112 28 F HN -0.103 nan 8.300 nan 0.000 0.584 29 E N 0.679 120.611 120.200 -0.447 0.000 2.474 29 E HA -0.051 4.298 4.350 -0.000 0.000 0.194 29 E C 1.820 178.399 176.600 -0.036 0.000 1.041 29 E CA 0.851 57.145 56.400 -0.178 0.000 0.874 29 E CB -0.076 29.493 29.700 -0.219 0.000 0.914 29 E HN 0.527 nan 8.360 nan 0.000 0.498 30 T N -1.208 113.329 114.554 -0.029 0.000 3.163 30 T HA 0.006 4.356 4.350 -0.000 0.000 0.260 30 T C 1.585 176.317 174.700 0.054 0.000 1.156 30 T CA 0.386 62.501 62.100 0.024 0.000 1.072 30 T CB 0.012 68.915 68.868 0.058 0.000 0.937 30 T HN 0.007 nan 8.240 nan 0.000 0.528 31 R N -0.248 120.287 120.500 0.057 0.000 2.476 31 R HA 0.265 4.605 4.340 -0.000 0.000 0.276 31 R C -0.178 176.155 176.300 0.054 0.000 0.941 31 R CA -0.352 55.784 56.100 0.061 0.000 1.088 31 R CB 0.464 30.804 30.300 0.067 0.000 1.216 31 R HN 0.282 nan 8.270 nan 0.000 0.533 32 K N 1.127 121.562 120.400 0.059 0.000 2.448 32 K HA -0.011 4.308 4.320 -0.000 0.000 0.278 32 K C 0.836 177.468 176.600 0.054 0.000 1.009 32 K CA 0.426 56.744 56.287 0.051 0.000 0.995 32 K CB 0.750 33.282 32.500 0.054 0.000 0.917 32 K HN -0.110 nan 8.250 nan 0.000 0.481 33 K N 1.301 121.724 120.400 0.038 0.000 2.128 33 K HA 0.128 4.447 4.320 -0.000 0.000 0.202 33 K C -0.022 176.597 176.600 0.032 0.000 1.050 33 K CA 0.711 57.019 56.287 0.035 0.000 0.966 33 K CB 0.251 32.766 32.500 0.025 0.000 0.759 33 K HN 0.352 nan 8.250 nan 0.000 0.454 34 I N 0.579 121.159 120.570 0.017 0.000 2.389 34 I HA 0.389 4.558 4.170 -0.000 0.000 0.288 34 I C -0.872 175.229 176.117 -0.026 0.000 0.999 34 I CA -0.395 60.906 61.300 0.001 0.000 1.129 34 I CB 2.086 40.082 38.000 -0.007 0.000 1.288 34 I HN 0.020 nan 8.210 nan 0.000 0.444 35 A N 5.484 128.275 122.820 -0.048 0.000 2.566 35 A HA 0.860 5.180 4.320 -0.000 0.000 0.290 35 A C -1.340 176.121 177.584 -0.206 0.000 1.071 35 A CA -0.811 51.129 52.037 -0.162 0.000 0.658 35 A CB 1.588 20.452 19.000 -0.227 0.000 1.285 35 A HN 0.607 nan 8.150 nan 0.000 0.427 36 R N -0.036 120.238 120.500 -0.376 0.000 2.711 36 R HA 0.842 5.182 4.340 -0.000 0.000 0.284 36 R C -1.864 174.101 176.300 -0.559 0.000 0.968 36 R CA -0.346 55.578 56.100 -0.294 0.000 0.924 36 R CB 1.033 31.225 30.300 -0.180 0.000 1.162 36 R HN 0.605 nan 8.270 nan 0.000 0.465 37 F N 1.137 121.074 119.950 -0.021 0.000 2.613 37 F HA 0.407 4.934 4.527 -0.001 0.000 0.314 37 F C -0.455 175.327 175.800 -0.029 0.000 1.075 37 F CA -0.922 57.064 58.000 -0.024 0.000 0.945 37 F CB 2.332 41.319 39.000 -0.023 0.000 1.310 37 F HN 0.292 nan 8.300 nan 0.000 0.467 38 K N 1.977 122.527 120.400 0.250 0.000 2.449 38 K HA 0.338 4.658 4.320 -0.000 0.000 0.257 38 K C -0.146 176.507 176.600 0.089 0.000 0.989 38 K CA -0.416 55.940 56.287 0.115 0.000 0.916 38 K CB 1.177 33.724 32.500 0.077 0.000 1.136 38 K HN 0.817 nan 8.250 nan 0.000 0.439 39 T N 0.583 115.159 114.554 0.037 0.000 2.640 39 T HA 0.027 4.376 4.350 -0.000 0.000 0.316 39 T C 1.329 176.031 174.700 0.004 0.000 1.036 39 T CA -0.094 62.005 62.100 -0.002 0.000 1.009 39 T CB 0.767 69.615 68.868 -0.034 0.000 1.017 39 T HN 0.756 nan 8.240 nan 0.000 0.530 40 R N 0.204 120.706 120.500 0.003 0.000 2.096 40 R HA -0.067 4.273 4.340 -0.000 0.000 0.235 40 R C 1.428 177.735 176.300 0.011 0.000 1.127 40 R CA 1.605 57.715 56.100 0.017 0.000 0.968 40 R CB -0.167 30.159 30.300 0.044 0.000 0.861 40 R HN 0.756 nan 8.270 nan 0.000 0.440 41 Q N -1.052 118.749 119.800 0.001 0.000 2.640 41 Q HA 0.258 4.598 4.340 -0.000 0.000 0.389 41 Q C 0.368 176.363 176.000 -0.009 0.000 1.012 41 Q CA 0.214 56.016 55.803 -0.002 0.000 1.060 41 Q CB 1.516 30.251 28.738 -0.005 0.000 1.332 41 Q HN 0.468 nan 8.270 nan 0.000 0.418 42 G N 0.855 109.652 108.800 -0.004 0.000 2.417 42 G HA2 -0.346 3.613 3.960 -0.000 0.000 0.233 42 G HA3 -0.346 3.613 3.960 -0.000 0.000 0.233 42 G C 0.457 175.349 174.900 -0.014 0.000 1.103 42 G CA 0.116 45.213 45.100 -0.006 0.000 0.647 42 G HN 0.353 nan 8.290 nan 0.000 0.512 43 K N 1.460 121.841 120.400 -0.032 0.000 2.457 43 K HA 0.386 4.706 4.320 -0.000 0.000 0.269 43 K C -0.094 176.483 176.600 -0.038 0.000 0.969 43 K CA 0.830 57.083 56.287 -0.055 0.000 0.921 43 K CB 0.258 32.695 32.500 -0.105 0.000 0.940 43 K HN 0.301 nan 8.250 nan 0.000 0.517 44 D N 0.626 120.995 120.400 -0.052 0.000 2.505 44 D HA 0.333 4.973 4.640 -0.000 0.000 0.249 44 D C -0.951 175.330 176.300 -0.032 0.000 1.082 44 D CA -0.390 53.596 54.000 -0.022 0.000 0.839 44 D CB 1.401 42.190 40.800 -0.020 0.000 1.317 44 D HN 0.055 nan 8.370 nan 0.000 0.497 45 I N 1.742 122.325 120.570 0.022 0.000 2.498 45 I HA 0.463 4.633 4.170 -0.000 0.000 0.290 45 I C -0.643 175.511 176.117 0.063 0.000 1.032 45 I CA -1.134 60.186 61.300 0.034 0.000 1.073 45 I CB 1.480 39.506 38.000 0.043 0.000 1.251 45 I HN 0.351 nan 8.210 nan 0.000 0.426 46 A N 7.670 130.515 122.820 0.041 0.000 2.317 46 A HA 0.875 5.194 4.320 -0.000 0.000 0.327 46 A C -0.712 176.907 177.584 0.059 0.000 1.178 46 A CA -0.416 51.641 52.037 0.034 0.000 0.817 46 A CB 0.647 19.657 19.000 0.016 0.000 1.189 46 A HN 0.586 nan 8.150 nan 0.000 0.489 47 I N -0.429 120.176 120.570 0.058 0.000 2.545 47 I HA 0.792 4.962 4.170 -0.000 0.000 0.292 47 I C -0.323 175.820 176.117 0.042 0.000 1.040 47 I CA -0.783 60.557 61.300 0.067 0.000 1.068 47 I CB 2.176 40.238 38.000 0.104 0.000 1.251 47 I HN 0.620 nan 8.210 nan 0.000 0.424 48 R N 6.019 126.543 120.500 0.040 0.000 2.574 48 R HA 0.698 5.037 4.340 -0.000 0.000 0.288 48 R C -1.640 174.680 176.300 0.032 0.000 1.004 48 R CA -0.873 55.245 56.100 0.030 0.000 0.895 48 R CB 2.259 32.572 30.300 0.021 0.000 1.191 48 R HN 0.610 nan 8.270 nan 0.000 0.444 49 L N 3.683 124.924 121.223 0.030 0.000 2.298 49 L HA 0.419 4.759 4.340 -0.000 0.000 0.284 49 L C -0.416 176.468 176.870 0.023 0.000 1.013 49 L CA -1.153 53.705 54.840 0.030 0.000 0.824 49 L CB 1.475 43.556 42.059 0.035 0.000 1.221 49 L HN 0.339 nan 8.230 nan 0.000 0.418 50 K N 3.480 123.892 120.400 0.021 0.000 2.248 50 K HA 0.222 4.542 4.320 -0.000 0.000 0.281 50 K C -0.371 176.240 176.600 0.018 0.000 1.054 50 K CA -0.542 55.756 56.287 0.017 0.000 0.903 50 K CB 0.682 33.191 32.500 0.014 0.000 1.077 50 K HN 0.497 nan 8.250 nan 0.000 0.474 51 D N 0.624 121.035 120.400 0.017 0.000 2.705 51 D HA -0.178 4.462 4.640 -0.000 0.000 0.240 51 D C -0.455 175.859 176.300 0.022 0.000 1.137 51 D CA 0.786 54.797 54.000 0.018 0.000 0.677 51 D CB -1.313 39.496 40.800 0.015 0.000 1.049 51 D HN 0.673 nan 8.370 nan 0.000 0.427 52 A N 1.284 124.119 122.820 0.026 0.000 2.496 52 A HA 0.355 4.675 4.320 -0.000 0.000 0.278 52 A C -1.459 176.144 177.584 0.032 0.000 1.137 52 A CA -0.820 51.235 52.037 0.031 0.000 0.805 52 A CB 0.092 19.113 19.000 0.034 0.000 1.077 52 A HN 0.037 nan 8.150 nan 0.000 0.513 53 P HA -0.080 nan 4.420 nan 0.000 0.255 53 P C 0.711 178.036 177.300 0.041 0.000 1.161 53 P CA 0.332 63.453 63.100 0.035 0.000 0.768 53 P CB 0.411 32.133 31.700 0.037 0.000 0.746 54 K N 2.207 122.630 120.400 0.037 0.000 2.117 54 K HA -0.224 4.095 4.320 -0.000 0.000 0.215 54 K C 1.695 178.323 176.600 0.047 0.000 1.053 54 K CA 1.948 58.258 56.287 0.038 0.000 0.935 54 K CB -0.469 32.051 32.500 0.033 0.000 0.719 54 K HN 0.385 nan 8.250 nan 0.000 0.460 55 L N -0.972 120.284 121.223 0.055 0.000 2.362 55 L HA 0.078 4.418 4.340 -0.000 0.000 0.219 55 L C 1.150 178.073 176.870 0.088 0.000 1.134 55 L CA 0.752 55.634 54.840 0.071 0.000 0.807 55 L CB -0.689 41.417 42.059 0.079 0.000 0.927 55 L HN 0.374 nan 8.230 nan 0.000 0.447 56 G N -0.762 108.083 108.800 0.074 0.000 2.498 56 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.651 56 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.651 56 G C -0.760 174.180 174.900 0.066 0.000 1.284 56 G CA -0.865 44.280 45.100 0.074 0.000 0.950 56 G HN 0.024 nan 8.290 nan 0.000 0.511 57 L N 0.732 121.988 121.223 0.056 0.000 2.485 57 L HA 0.428 4.767 4.340 -0.000 0.000 0.275 57 L C 1.138 178.035 176.870 0.045 0.000 1.207 57 L CA 0.078 54.943 54.840 0.041 0.000 0.855 57 L CB 0.828 42.901 42.059 0.024 0.000 1.114 57 L HN 0.627 nan 8.230 nan 0.000 0.485 58 S N 0.561 116.283 115.700 0.038 0.000 2.767 58 S HA 0.279 4.748 4.470 -0.000 0.000 0.300 58 S C -0.533 174.080 174.600 0.022 0.000 1.123 58 S CA -0.653 57.570 58.200 0.039 0.000 0.992 58 S CB 1.549 64.775 63.200 0.043 0.000 1.138 58 S HN 0.500 nan 8.310 nan 0.000 0.550 59 Q N 0.867 120.679 119.800 0.020 0.000 2.262 59 Q HA 0.410 4.750 4.340 -0.000 0.000 0.272 59 Q C 0.835 176.846 176.000 0.018 0.000 1.076 59 Q CA 1.202 57.010 55.803 0.008 0.000 0.905 59 Q CB -0.423 28.315 28.738 0.001 0.000 1.182 59 Q HN 0.983 nan 8.270 nan 0.000 0.390 60 G N 3.760 112.578 108.800 0.030 0.000 2.137 60 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.237 60 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.237 60 G C -0.598 174.317 174.900 0.026 0.000 1.002 60 G CA -0.081 45.051 45.100 0.053 0.000 0.702 60 G HN 0.667 nan 8.290 nan 0.000 0.515 61 D N 0.300 120.711 120.400 0.019 0.000 2.412 61 D HA 0.234 4.874 4.640 -0.000 0.000 0.257 61 D C 1.303 177.606 176.300 0.005 0.000 1.217 61 D CA 0.166 54.172 54.000 0.010 0.000 0.897 61 D CB 0.356 41.164 40.800 0.013 0.000 1.132 61 D HN 0.402 nan 8.370 nan 0.000 0.493 62 I N 4.369 124.932 120.570 -0.011 0.000 2.483 62 I HA -0.074 4.095 4.170 -0.000 0.000 0.291 62 I C 1.669 177.787 176.117 0.001 0.000 1.112 62 I CA -0.121 61.164 61.300 -0.025 0.000 1.350 62 I CB 0.501 38.461 38.000 -0.067 0.000 1.419 62 I HN 0.313 nan 8.210 nan 0.000 0.523 63 L N 6.362 127.606 121.223 0.034 0.000 2.068 63 L HA 0.107 4.446 4.340 -0.000 0.000 0.204 63 L C 0.388 177.342 176.870 0.139 0.000 1.076 63 L CA 1.063 55.950 54.840 0.078 0.000 0.753 63 L CB -0.003 42.109 42.059 0.089 0.000 0.910 63 L HN 0.463 nan 8.230 nan 0.000 0.439 64 F N -0.077 119.845 119.950 -0.047 0.000 2.581 64 F HA 0.447 4.974 4.527 -0.001 0.000 0.311 64 F C -0.632 175.128 175.800 -0.066 0.000 1.113 64 F CA -0.883 57.091 58.000 -0.043 0.000 0.935 64 F CB 1.399 40.382 39.000 -0.029 0.000 1.232 64 F HN -0.343 nan 8.300 nan 0.000 0.445 65 K N 4.753 124.782 120.400 -0.619 0.000 2.690 65 K HA 0.329 4.648 4.320 -0.000 0.000 0.243 65 K C -1.762 174.526 176.600 -0.520 0.000 0.982 65 K CA -0.411 55.636 56.287 -0.400 0.000 0.955 65 K CB 1.313 33.650 32.500 -0.271 0.000 1.185 65 K HN 0.618 nan 8.250 nan 0.000 0.467 66 E N 4.282 124.295 120.200 -0.312 0.000 2.267 66 E HA 0.177 4.527 4.350 -0.000 0.000 0.248 66 E C -0.652 175.959 176.600 0.018 0.000 0.899 66 E CA -0.036 56.269 56.400 -0.158 0.000 0.764 66 E CB 0.563 30.244 29.700 -0.033 0.000 1.227 66 E HN 0.697 nan 8.360 nan 0.000 0.421 67 E N 2.256 122.466 120.200 0.017 0.000 2.952 67 E HA -0.324 4.026 4.350 -0.000 0.000 0.355 67 E C 0.528 177.235 176.600 0.178 0.000 1.430 67 E CA 1.563 58.009 56.400 0.077 0.000 1.310 67 E CB -1.171 28.573 29.700 0.072 0.000 1.735 67 E HN 0.535 nan 8.360 nan 0.000 0.535 68 K N 2.141 122.668 120.400 0.212 0.000 2.358 68 K HA 0.323 4.643 4.320 -0.000 0.000 0.197 68 K C 0.495 177.305 176.600 0.351 0.000 1.025 68 K CA 0.326 56.863 56.287 0.416 0.000 1.104 68 K CB 0.409 32.981 32.500 0.121 0.000 0.855 68 K HN 0.178 nan 8.250 nan 0.000 0.531 69 E N 1.990 122.313 120.200 0.205 0.000 2.052 69 E HA 0.266 4.616 4.350 -0.000 0.000 0.283 69 E C -1.203 175.502 176.600 0.175 0.000 1.071 69 E CA -0.272 56.234 56.400 0.176 0.000 0.851 69 E CB 0.447 30.257 29.700 0.182 0.000 1.066 69 E HN 0.300 nan 8.360 nan 0.000 0.396 70 I N 5.166 125.802 120.570 0.110 0.000 2.569 70 I HA 0.417 4.586 4.170 -0.000 0.000 0.296 70 I C -0.561 175.580 176.117 0.041 0.000 1.028 70 I CA -0.864 60.468 61.300 0.052 0.000 1.082 70 I CB 1.649 39.566 38.000 -0.138 0.000 1.264 70 I HN 0.525 nan 8.210 nan 0.000 0.429 71 I N 5.004 125.635 120.570 0.101 0.000 2.465 71 I HA 0.741 4.911 4.170 -0.000 0.000 0.291 71 I C -0.275 175.840 176.117 -0.004 0.000 1.014 71 I CA -0.287 61.020 61.300 0.011 0.000 1.093 71 I CB 1.841 39.850 38.000 0.014 0.000 1.267 71 I HN 0.610 nan 8.210 nan 0.000 0.431 72 A N 5.002 127.791 122.820 -0.051 0.000 2.569 72 A HA 0.784 5.103 4.320 -0.000 0.000 0.290 72 A C -1.104 176.516 177.584 0.059 0.000 1.136 72 A CA -0.588 51.452 52.037 0.006 0.000 0.710 72 A CB 1.606 20.611 19.000 0.009 0.000 1.303 72 A HN 0.333 nan 8.150 nan 0.000 0.413 73 V N 2.336 122.275 119.914 0.042 0.000 2.405 73 V HA 0.195 4.314 4.120 -0.000 0.000 0.264 73 V C 0.267 176.372 176.094 0.018 0.000 1.048 73 V CA -0.237 62.060 62.300 -0.004 0.000 0.966 73 V CB 0.155 31.962 31.823 -0.026 0.000 1.015 73 V HN 0.792 nan 8.190 nan 0.000 0.477 74 N N 4.608 123.292 118.700 -0.025 0.000 2.473 74 N HA 0.496 5.235 4.740 -0.000 0.000 0.291 74 N C -0.860 174.585 175.510 -0.108 0.000 1.083 74 N CA -0.405 52.576 53.050 -0.114 0.000 0.951 74 N CB 1.186 39.522 38.487 -0.251 0.000 1.164 74 N HN 0.589 nan 8.380 nan 0.000 0.480 75 I N 3.468 123.986 120.570 -0.087 0.000 2.330 75 I HA 0.245 4.415 4.170 -0.000 0.000 0.289 75 I C -0.271 175.816 176.117 -0.051 0.000 1.001 75 I CA -0.726 60.536 61.300 -0.062 0.000 1.193 75 I CB 0.941 38.929 38.000 -0.021 0.000 1.345 75 I HN 0.399 nan 8.210 nan 0.000 0.461 76 L N 5.807 127.001 121.223 -0.047 0.000 2.456 76 L HA 0.104 4.444 4.340 -0.000 0.000 0.272 76 L C 0.218 177.101 176.870 0.022 0.000 1.189 76 L CA -0.252 54.575 54.840 -0.022 0.000 0.846 76 L CB -0.074 41.974 42.059 -0.019 0.000 1.111 76 L HN 0.486 nan 8.230 nan 0.000 0.475 77 D N 0.925 121.332 120.400 0.012 0.000 2.419 77 D HA 0.250 4.890 4.640 -0.000 0.000 0.236 77 D C -0.161 176.179 176.300 0.067 0.000 1.165 77 D CA 0.479 54.493 54.000 0.023 0.000 0.882 77 D CB 0.724 41.528 40.800 0.007 0.000 1.201 77 D HN 0.631 nan 8.370 nan 0.000 0.443 78 S N -0.117 115.619 115.700 0.059 0.000 2.618 78 S HA 0.388 4.858 4.470 -0.000 0.000 0.277 78 S C -0.756 173.867 174.600 0.038 0.000 1.138 78 S CA -1.177 57.083 58.200 0.100 0.000 0.844 78 S CB 1.646 64.956 63.200 0.184 0.000 1.127 78 S HN 0.223 nan 8.310 nan 0.000 0.474 79 E N 0.747 120.978 120.200 0.052 0.000 2.417 79 E HA 0.346 4.696 4.350 -0.000 0.000 0.261 79 E C -0.826 175.809 176.600 0.059 0.000 1.000 79 E CA 0.088 56.505 56.400 0.028 0.000 0.919 79 E CB 0.951 30.631 29.700 -0.035 0.000 0.955 79 E HN 0.431 nan 8.360 nan 0.000 0.455 80 V N 4.757 124.713 119.914 0.071 0.000 2.760 80 V HA 0.311 4.430 4.120 -0.000 0.000 0.309 80 V C 0.081 176.245 176.094 0.117 0.000 1.077 80 V CA -0.763 61.546 62.300 0.015 0.000 0.910 80 V CB 1.916 33.665 31.823 -0.124 0.000 1.008 80 V HN 0.486 nan 8.190 nan 0.000 0.424 81 I N 4.030 124.641 120.570 0.068 0.000 2.337 81 I HA 0.300 4.470 4.170 -0.000 0.000 0.291 81 I C -0.292 175.823 176.117 -0.004 0.000 1.046 81 I CA -0.267 61.090 61.300 0.096 0.000 1.324 81 I CB 0.161 38.199 38.000 0.063 0.000 1.409 81 I HN 0.607 nan 8.210 nan 0.000 0.494 82 H N 6.559 125.660 119.070 0.052 0.000 2.604 82 H HA 0.520 5.076 4.556 -0.000 0.000 0.306 82 H C -0.395 174.979 175.328 0.077 0.000 1.075 82 H CA -0.087 55.993 56.048 0.053 0.000 1.357 82 H CB 0.917 30.698 29.762 0.032 0.000 1.426 82 H HN 0.450 nan 8.280 nan 0.000 0.470 83 I N 2.812 123.487 120.570 0.176 0.000 2.404 83 I HA 0.190 4.360 4.170 -0.000 0.000 0.293 83 I C -0.403 175.842 176.117 0.214 0.000 0.992 83 I CA -0.841 60.570 61.300 0.185 0.000 1.149 83 I CB 1.645 39.763 38.000 0.195 0.000 1.315 83 I HN 0.416 nan 8.210 nan 0.000 0.446 84 Q N 5.420 125.328 119.800 0.181 0.000 2.413 84 Q HA 0.609 4.949 4.340 -0.000 0.000 0.258 84 Q C -0.877 175.241 176.000 0.196 0.000 1.037 84 Q CA -0.514 55.397 55.803 0.180 0.000 0.764 84 Q CB 1.632 30.439 28.738 0.115 0.000 1.217 84 Q HN 0.728 nan 8.270 nan 0.000 0.490 85 A N 3.898 126.902 122.820 0.305 0.000 2.363 85 A HA 0.360 4.679 4.320 -0.000 0.000 0.270 85 A C 0.696 178.450 177.584 0.283 0.000 1.121 85 A CA -0.213 52.021 52.037 0.327 0.000 0.800 85 A CB 0.391 19.659 19.000 0.446 0.000 1.052 85 A HN 0.905 nan 8.150 nan 0.000 0.493 86 K N 1.012 121.511 120.400 0.164 0.000 2.211 86 K HA 0.065 4.385 4.320 -0.000 0.000 0.201 86 K C 0.507 177.127 176.600 0.034 0.000 1.052 86 K CA 1.215 57.511 56.287 0.016 0.000 0.973 86 K CB -0.075 32.432 32.500 0.013 0.000 0.766 86 K HN 0.642 nan 8.250 nan 0.000 0.466 87 S N -0.478 115.382 115.700 0.267 0.000 2.595 87 S HA 0.300 4.770 4.470 -0.000 0.000 0.281 87 S C 0.979 175.853 174.600 0.458 0.000 1.117 87 S CA -0.869 57.554 58.200 0.373 0.000 0.873 87 S CB 1.877 65.181 63.200 0.173 0.000 1.108 87 S HN -0.115 nan 8.310 nan 0.000 0.477 88 V N 1.415 121.564 119.914 0.391 0.000 2.453 88 V HA -0.186 3.933 4.120 -0.000 0.000 0.252 88 V C 2.951 179.090 176.094 0.075 0.000 1.068 88 V CA 2.418 64.786 62.300 0.114 0.000 1.070 88 V CB -1.950 29.916 31.823 0.072 0.000 0.664 88 V HN 1.011 nan 8.190 nan 0.000 0.461 89 A N -0.154 122.721 122.820 0.091 0.000 1.865 89 A HA -0.313 4.007 4.320 -0.000 0.000 0.217 89 A C 2.321 179.935 177.584 0.051 0.000 1.191 89 A CA 2.199 54.267 52.037 0.052 0.000 0.623 89 A CB -0.601 18.429 19.000 0.050 0.000 0.826 89 A HN 0.587 nan 8.150 nan 0.000 0.444 90 E N -0.539 119.716 120.200 0.091 0.000 2.153 90 E HA -0.107 4.243 4.350 -0.000 0.000 0.194 90 E C 1.935 178.574 176.600 0.064 0.000 0.988 90 E CA 1.072 57.524 56.400 0.087 0.000 0.811 90 E CB -0.116 29.660 29.700 0.126 0.000 0.746 90 E HN 0.363 nan 8.360 nan 0.000 0.466 91 V N 1.124 121.081 119.914 0.072 0.000 2.233 91 V HA -0.317 3.803 4.120 -0.000 0.000 0.247 91 V C 2.422 178.457 176.094 -0.099 0.000 1.050 91 V CA 1.955 64.243 62.300 -0.021 0.000 1.010 91 V CB -0.865 30.943 31.823 -0.025 0.000 0.637 91 V HN 0.418 nan 8.190 nan 0.000 0.444 92 A N -0.311 122.477 122.820 -0.052 0.000 1.917 92 A HA -0.349 3.971 4.320 -0.000 0.000 0.219 92 A C 2.296 179.865 177.584 -0.024 0.000 1.182 92 A CA 2.638 54.644 52.037 -0.051 0.000 0.633 92 A CB -0.569 18.405 19.000 -0.044 0.000 0.819 92 A HN 0.567 nan 8.150 nan 0.000 0.448 93 K N -0.415 119.980 120.400 -0.008 0.000 1.985 93 K HA -0.096 4.223 4.320 -0.000 0.000 0.210 93 K C 1.812 178.423 176.600 0.019 0.000 1.047 93 K CA 1.656 57.960 56.287 0.028 0.000 0.932 93 K CB -0.404 32.110 32.500 0.023 0.000 0.716 93 K HN 0.456 nan 8.250 nan 0.000 0.439 94 I N 0.889 121.438 120.570 -0.035 0.000 2.087 94 I HA -0.478 3.692 4.170 -0.000 0.000 0.240 94 I C 2.501 178.533 176.117 -0.142 0.000 1.054 94 I CA 1.624 62.871 61.300 -0.088 0.000 1.311 94 I CB -0.443 37.483 38.000 -0.122 0.000 1.024 94 I HN 0.387 nan 8.210 nan 0.000 0.402 95 C N -0.580 118.594 119.300 -0.211 0.000 2.429 95 C HA -0.220 4.240 4.460 -0.000 0.000 0.277 95 C C 2.786 177.713 174.990 -0.104 0.000 1.262 95 C CA 0.689 59.569 59.018 -0.229 0.000 1.733 95 C CB -1.139 26.434 27.740 -0.279 0.000 2.010 95 C HN 0.550 nan 8.230 nan 0.000 0.483 96 Y N 1.822 122.032 120.300 -0.150 0.000 2.200 96 Y HA -0.150 4.399 4.550 -0.001 0.000 0.290 96 Y C 2.430 178.257 175.900 -0.121 0.000 1.137 96 Y CA 2.173 60.203 58.100 -0.118 0.000 1.163 96 Y CB -0.493 37.913 38.460 -0.090 0.000 0.988 96 Y HN 0.355 nan 8.280 nan 0.000 0.518 97 E N 0.038 120.168 120.200 -0.116 0.000 2.106 97 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 97 E C 2.114 178.572 176.600 -0.237 0.000 0.984 97 E CA 1.491 57.764 56.400 -0.212 0.000 0.806 97 E CB -0.275 29.376 29.700 -0.082 0.000 0.750 97 E HN 0.604 nan 8.360 nan 0.000 0.458 98 I N -0.181 120.274 120.570 -0.191 0.000 2.286 98 I HA -0.125 4.044 4.170 -0.000 0.000 0.245 98 I C 2.387 178.377 176.117 -0.211 0.000 1.104 98 I CA 0.956 62.149 61.300 -0.179 0.000 1.397 98 I CB -0.452 37.457 38.000 -0.152 0.000 1.072 98 I HN 0.242 nan 8.210 nan 0.000 0.417 99 G N 0.668 109.333 108.800 -0.225 0.000 2.469 99 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.220 99 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.220 99 G C 1.379 176.048 174.900 -0.385 0.000 1.136 99 G CA 1.212 46.173 45.100 -0.232 0.000 0.759 99 G HN 0.324 nan 8.290 nan 0.000 0.562 100 N N -0.216 118.202 118.700 -0.469 0.000 2.459 100 N HA 0.011 4.751 4.740 -0.000 0.000 0.181 100 N C 2.077 177.243 175.510 -0.572 0.000 1.046 100 N CA 0.458 53.168 53.050 -0.566 0.000 0.904 100 N CB -0.140 37.983 38.487 -0.606 0.000 0.964 100 N HN 0.281 nan 8.380 nan 0.000 0.444 101 R N -1.105 119.142 120.500 -0.421 0.000 2.280 101 R HA 0.092 4.432 4.340 -0.000 0.000 0.195 101 R C -0.082 176.105 176.300 -0.189 0.000 0.935 101 R CA 0.295 56.223 56.100 -0.286 0.000 1.033 101 R CB 0.103 30.300 30.300 -0.171 0.000 0.964 101 R HN 0.314 nan 8.270 nan 0.000 0.489 102 H N -3.167 115.848 119.070 -0.091 0.000 3.109 102 H HA -0.151 4.404 4.556 -0.001 0.000 0.245 102 H C -0.200 175.100 175.328 -0.048 0.000 1.187 102 H CA 0.602 56.610 56.048 -0.067 0.000 1.136 102 H CB -2.052 27.678 29.762 -0.053 0.000 1.243 102 H HN 0.364 nan 8.280 nan 0.000 0.328 103 A N 0.529 123.357 122.820 0.014 0.000 2.366 103 A HA 0.707 5.026 4.320 -0.000 0.000 0.249 103 A C 0.894 178.477 177.584 -0.002 0.000 1.084 103 A CA 0.269 52.311 52.037 0.007 0.000 0.794 103 A CB 0.501 19.478 19.000 -0.038 0.000 1.034 103 A HN 0.592 nan 8.150 nan 0.000 0.491 104 A N 0.036 122.871 122.820 0.025 0.000 2.316 104 A HA 0.615 4.935 4.320 -0.000 0.000 0.284 104 A C -0.607 176.941 177.584 -0.061 0.000 1.115 104 A CA -0.197 51.837 52.037 -0.005 0.000 0.812 104 A CB 0.343 19.416 19.000 0.122 0.000 1.064 104 A HN 1.292 nan 8.150 nan 0.000 0.489 105 L N 1.503 122.598 121.223 -0.213 0.000 2.455 105 L HA 0.677 5.016 4.340 -0.000 0.000 0.264 105 L C -1.643 175.035 176.870 -0.320 0.000 0.968 105 L CA -0.162 54.585 54.840 -0.155 0.000 0.827 105 L CB 1.696 43.657 42.059 -0.164 0.000 1.317 105 L HN 0.692 nan 8.230 nan 0.000 0.407 106 Y N 2.698 122.949 120.300 -0.082 0.000 2.499 106 Y HA 0.525 5.074 4.550 -0.000 0.000 0.347 106 Y C -0.794 175.105 175.900 -0.001 0.000 0.987 106 Y CA -0.708 57.339 58.100 -0.088 0.000 1.044 106 Y CB 1.648 40.065 38.460 -0.071 0.000 1.245 106 Y HN 0.374 nan 8.280 nan 0.000 0.461 107 Y N 1.292 121.722 120.300 0.217 0.000 2.597 107 Y HA 0.291 4.841 4.550 -0.000 0.000 0.336 107 Y C 0.994 176.846 175.900 -0.080 0.000 1.216 107 Y CA 0.110 58.212 58.100 0.004 0.000 1.463 107 Y CB 0.242 38.700 38.460 -0.003 0.000 1.303 107 Y HN 0.728 nan 8.280 nan 0.000 0.576 108 G N 0.835 109.581 108.800 -0.090 0.000 2.531 108 G HA2 0.426 4.386 3.960 -0.000 0.000 0.281 108 G HA3 0.426 4.386 3.960 -0.000 0.000 0.281 108 G C 0.723 175.602 174.900 -0.035 0.000 1.382 108 G CA 0.135 45.191 45.100 -0.074 0.000 1.045 108 G HN 0.670 nan 8.290 nan 0.000 0.533 109 E N -1.295 118.902 120.200 -0.005 0.000 2.122 109 E HA 0.189 4.539 4.350 -0.000 0.000 0.190 109 E C 1.817 178.409 176.600 -0.013 0.000 0.977 109 E CA 1.285 57.687 56.400 0.003 0.000 0.820 109 E CB -0.306 29.410 29.700 0.026 0.000 0.770 109 E HN 0.825 nan 8.360 nan 0.000 0.462 110 S N -1.657 114.037 115.700 -0.010 0.000 2.748 110 S HA 0.281 4.751 4.470 -0.000 0.000 0.299 110 S C 1.209 175.805 174.600 -0.007 0.000 1.119 110 S CA 0.316 58.520 58.200 0.006 0.000 0.997 110 S CB 1.458 64.679 63.200 0.035 0.000 1.223 110 S HN 0.290 nan 8.310 nan 0.000 0.541 111 Q N -1.036 118.819 119.800 0.092 0.000 2.245 111 Q HA 0.096 4.436 4.340 -0.000 0.000 0.201 111 Q C 0.022 176.039 176.000 0.027 0.000 0.955 111 Q CA 1.156 57.012 55.803 0.090 0.000 0.870 111 Q CB -0.085 28.793 28.738 0.235 0.000 0.945 111 Q HN 0.774 nan 8.270 nan 0.000 0.461 112 F N 0.333 120.250 119.950 -0.055 0.000 2.708 112 F HA 0.355 4.881 4.527 -0.000 0.000 0.300 112 F C -0.017 175.783 175.800 0.000 0.000 1.118 112 F CA -0.310 57.719 58.000 0.048 0.000 1.307 112 F CB 0.634 39.694 39.000 0.100 0.000 0.986 112 F HN -0.073 nan 8.300 nan 0.000 0.522 113 E N 0.556 120.707 120.200 -0.081 0.000 2.191 113 E HA 0.525 4.875 4.350 -0.000 0.000 0.278 113 E C -1.370 174.939 176.600 -0.485 0.000 0.972 113 E CA -0.299 56.051 56.400 -0.083 0.000 0.804 113 E CB 1.169 30.864 29.700 -0.009 0.000 1.110 113 E HN 0.020 nan 8.360 nan 0.000 0.394 114 F N 1.875 121.882 119.950 0.095 0.000 2.613 114 F HA 0.448 4.975 4.527 -0.000 0.000 0.310 114 F C -0.334 175.453 175.800 -0.020 0.000 1.085 114 F CA -0.896 57.136 58.000 0.052 0.000 0.945 114 F CB 2.023 41.041 39.000 0.030 0.000 1.298 114 F HN 0.184 nan 8.300 nan 0.000 0.455 115 K N 0.888 121.357 120.400 0.116 0.000 2.378 115 K HA 0.679 4.999 4.320 -0.000 0.000 0.252 115 K C -1.035 175.578 176.600 0.022 0.000 0.931 115 K CA -0.897 55.333 56.287 -0.096 0.000 0.794 115 K CB 2.503 34.799 32.500 -0.340 0.000 1.181 115 K HN 0.610 nan 8.250 nan 0.000 0.425 116 T N 2.025 116.550 114.554 -0.049 0.000 2.912 116 T HA 0.454 4.804 4.350 -0.000 0.000 0.299 116 T C -2.793 171.838 174.700 -0.115 0.000 1.052 116 T CA -2.365 59.720 62.100 -0.025 0.000 0.996 116 T CB 1.421 70.276 68.868 -0.021 0.000 1.070 116 T HN 0.139 nan 8.240 nan 0.000 0.465 117 P HA 0.098 nan 4.420 nan 0.000 0.267 117 P C -0.812 176.481 177.300 -0.012 0.000 1.195 117 P CA -0.107 62.881 63.100 -0.186 0.000 0.773 117 P CB 0.095 31.698 31.700 -0.161 0.000 0.837 118 F N 2.715 122.633 119.950 -0.053 0.000 2.456 118 F HA 0.293 4.820 4.527 -0.000 0.000 0.358 118 F C 0.330 176.146 175.800 0.025 0.000 1.095 118 F CA 0.273 58.271 58.000 -0.004 0.000 1.216 118 F CB 0.371 39.379 39.000 0.013 0.000 1.125 118 F HN 0.252 nan 8.300 nan 0.000 0.549 119 E N 4.040 123.755 120.200 -0.809 0.000 2.331 119 E HA 0.215 4.565 4.350 -0.000 0.000 0.275 119 E C 0.084 176.157 176.600 -0.879 0.000 0.895 119 E CA -0.662 55.364 56.400 -0.623 0.000 0.753 119 E CB 1.770 31.335 29.700 -0.225 0.000 1.216 119 E HN 0.640 nan 8.360 nan 0.000 0.434 120 K N 2.501 122.578 120.400 -0.539 0.000 2.097 120 K HA -0.038 4.282 4.320 -0.000 0.000 0.206 120 K C -1.131 175.345 176.600 -0.207 0.000 1.049 120 K CA 1.016 57.107 56.287 -0.326 0.000 0.933 120 K CB -0.698 31.791 32.500 -0.019 0.000 0.717 120 K HN 0.284 nan 8.250 nan 0.000 0.442 121 P HA -0.120 nan 4.420 nan 0.000 0.217 121 P C 1.094 178.315 177.300 -0.131 0.000 1.150 121 P CA 1.391 64.424 63.100 -0.111 0.000 0.832 121 P CB -0.131 31.519 31.700 -0.083 0.000 0.787 122 T N 0.651 115.097 114.554 -0.179 0.000 2.746 122 T HA -0.130 4.220 4.350 -0.000 0.000 0.267 122 T C 1.837 176.448 174.700 -0.148 0.000 1.039 122 T CA 1.044 63.049 62.100 -0.159 0.000 1.142 122 T CB -0.859 67.901 68.868 -0.180 0.000 0.866 122 T HN -0.017 nan 8.240 nan 0.000 0.444 123 L N 1.628 122.724 121.223 -0.211 0.000 1.976 123 L HA 0.016 4.356 4.340 -0.000 0.000 0.209 123 L C 2.699 179.528 176.870 -0.068 0.000 1.071 123 L CA 2.126 56.886 54.840 -0.134 0.000 0.746 123 L CB -1.251 40.711 42.059 -0.161 0.000 0.890 123 L HN 0.237 nan 8.230 nan 0.000 0.432 124 A N -0.518 122.260 122.820 -0.071 0.000 1.915 124 A HA -0.302 4.018 4.320 -0.000 0.000 0.220 124 A C 2.298 179.862 177.584 -0.035 0.000 1.198 124 A CA 2.412 54.426 52.037 -0.039 0.000 0.647 124 A CB -1.295 17.681 19.000 -0.040 0.000 0.825 124 A HN 0.568 nan 8.150 nan 0.000 0.456 125 L N -0.522 120.671 121.223 -0.051 0.000 2.012 125 L HA -0.129 4.210 4.340 -0.000 0.000 0.210 125 L C 2.266 179.118 176.870 -0.030 0.000 1.073 125 L CA 1.980 56.793 54.840 -0.045 0.000 0.748 125 L CB -0.489 41.532 42.059 -0.063 0.000 0.891 125 L HN 0.396 nan 8.230 nan 0.000 0.431 126 L N -0.864 120.341 121.223 -0.030 0.000 2.201 126 L HA -0.154 4.186 4.340 -0.000 0.000 0.212 126 L C 2.414 179.287 176.870 0.005 0.000 1.105 126 L CA 0.912 55.746 54.840 -0.010 0.000 0.775 126 L CB -0.342 41.715 42.059 -0.004 0.000 0.913 126 L HN 0.328 nan 8.230 nan 0.000 0.440 127 E N -0.106 120.095 120.200 0.003 0.000 2.051 127 E HA -0.177 4.173 4.350 -0.000 0.000 0.189 127 E C 2.128 178.732 176.600 0.007 0.000 0.979 127 E CA 0.727 57.133 56.400 0.010 0.000 0.803 127 E CB 0.072 29.779 29.700 0.011 0.000 0.761 127 E HN 0.175 nan 8.360 nan 0.000 0.451 128 K N 0.341 120.741 120.400 -0.000 0.000 2.089 128 K HA -0.166 4.154 4.320 -0.000 0.000 0.210 128 K C 1.563 178.165 176.600 0.003 0.000 1.048 128 K CA 1.253 57.539 56.287 -0.001 0.000 0.926 128 K CB -0.125 32.370 32.500 -0.008 0.000 0.714 128 K HN 0.155 nan 8.250 nan 0.000 0.448 129 L N -0.556 120.669 121.223 0.003 0.000 2.599 129 L HA 0.159 4.499 4.340 -0.000 0.000 0.230 129 L C 1.057 177.937 176.870 0.016 0.000 1.141 129 L CA 0.289 55.135 54.840 0.009 0.000 0.877 129 L CB -0.222 41.842 42.059 0.009 0.000 1.009 129 L HN 0.322 nan 8.230 nan 0.000 0.447 130 G N 1.136 109.945 108.800 0.016 0.000 2.305 130 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.287 130 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.287 130 G C 0.205 175.123 174.900 0.029 0.000 1.036 130 G CA 0.280 45.392 45.100 0.021 0.000 0.887 130 G HN 0.171 nan 8.290 nan 0.000 0.505 131 V N 0.092 120.025 119.914 0.033 0.000 2.732 131 V HA 0.360 4.480 4.120 -0.000 0.000 0.297 131 V C 0.870 176.995 176.094 0.052 0.000 1.060 131 V CA -0.297 62.032 62.300 0.048 0.000 1.038 131 V CB 1.876 33.730 31.823 0.052 0.000 1.003 131 V HN 0.537 nan 8.190 nan 0.000 0.481 132 Q N 3.918 123.755 119.800 0.062 0.000 2.296 132 Q HA 0.366 4.706 4.340 -0.000 0.000 0.257 132 Q C -0.712 175.336 176.000 0.080 0.000 0.942 132 Q CA -0.335 55.504 55.803 0.061 0.000 0.939 132 Q CB 0.992 29.761 28.738 0.052 0.000 1.198 132 Q HN 1.036 nan 8.270 nan 0.000 0.429 133 N N 2.178 120.925 118.700 0.078 0.000 2.525 133 N HA 0.604 5.344 4.740 -0.000 0.000 0.270 133 N C -1.649 173.919 175.510 0.097 0.000 1.321 133 N CA -0.954 52.156 53.050 0.100 0.000 0.797 133 N CB 1.880 40.424 38.487 0.095 0.000 1.529 133 N HN 0.446 nan 8.380 nan 0.000 0.491 134 R N 0.226 120.802 120.500 0.125 0.000 2.651 134 R HA 0.499 4.839 4.340 -0.000 0.000 0.278 134 R C -1.519 174.873 176.300 0.155 0.000 1.010 134 R CA -0.968 55.194 56.100 0.104 0.000 0.896 134 R CB 2.302 32.630 30.300 0.045 0.000 1.211 134 R HN 0.455 nan 8.270 nan 0.000 0.456 135 V N 5.189 125.184 119.914 0.136 0.000 2.455 135 V HA 0.369 4.489 4.120 -0.000 0.000 0.273 135 V C -0.047 176.100 176.094 0.088 0.000 1.045 135 V CA -0.239 62.154 62.300 0.155 0.000 0.976 135 V CB 0.671 32.581 31.823 0.146 0.000 0.993 135 V HN 0.497 nan 8.190 nan 0.000 0.475 136 L N 3.252 124.552 121.223 0.128 0.000 2.388 136 L HA 0.514 4.854 4.340 -0.000 0.000 0.264 136 L C 0.139 177.048 176.870 0.064 0.000 0.998 136 L CA -0.549 54.318 54.840 0.044 0.000 0.817 136 L CB 2.261 44.279 42.059 -0.069 0.000 1.338 136 L HN 0.568 nan 8.230 nan 0.000 0.414 137 S N 1.606 117.315 115.700 0.015 0.000 2.465 137 S HA 0.484 4.954 4.470 -0.000 0.000 0.280 137 S C -0.209 174.405 174.600 0.023 0.000 1.232 137 S CA -0.035 58.173 58.200 0.014 0.000 1.066 137 S CB -0.018 63.179 63.200 -0.005 0.000 0.929 137 S HN 0.762 nan 8.310 nan 0.000 0.494 138 S N 4.254 119.972 115.700 0.030 0.000 2.661 138 S HA 0.533 5.003 4.470 -0.000 0.000 0.268 138 S C -1.517 173.069 174.600 -0.025 0.000 1.162 138 S CA -1.053 57.163 58.200 0.027 0.000 0.817 138 S CB 0.942 64.215 63.200 0.121 0.000 1.141 138 S HN 0.682 nan 8.310 nan 0.000 0.477 139 K N 0.612 120.990 120.400 -0.037 0.000 2.156 139 K HA 0.628 4.947 4.320 -0.000 0.000 0.271 139 K C -1.277 175.228 176.600 -0.160 0.000 0.995 139 K CA -0.623 55.623 56.287 -0.069 0.000 0.890 139 K CB 0.860 33.337 32.500 -0.039 0.000 1.073 139 K HN 0.590 nan 8.250 nan 0.000 0.454 140 L N 3.585 124.676 121.223 -0.221 0.000 2.277 140 L HA 0.243 4.583 4.340 -0.000 0.000 0.284 140 L C -0.488 176.264 176.870 -0.196 0.000 1.028 140 L CA -0.861 53.712 54.840 -0.444 0.000 0.835 140 L CB 1.256 42.831 42.059 -0.807 0.000 1.215 140 L HN 0.581 nan 8.230 nan 0.000 0.425 141 D N 1.029 121.371 120.400 -0.097 0.000 2.348 141 D HA 0.093 4.732 4.640 -0.000 0.000 0.253 141 D C 1.092 177.534 176.300 0.237 0.000 1.161 141 D CA 0.133 54.175 54.000 0.071 0.000 0.876 141 D CB 1.524 42.369 40.800 0.075 0.000 1.160 141 D HN 0.416 nan 8.370 nan 0.000 0.459 142 S N 3.259 119.105 115.700 0.244 0.000 2.419 142 S HA -0.236 4.233 4.470 -0.000 0.000 0.235 142 S C 1.608 176.337 174.600 0.215 0.000 1.019 142 S CA 0.977 59.348 58.200 0.284 0.000 0.982 142 S CB -0.187 63.128 63.200 0.192 0.000 0.789 142 S HN 0.682 nan 8.310 nan 0.000 0.490 143 K N 1.165 121.668 120.400 0.172 0.000 2.555 143 K HA 0.073 4.393 4.320 -0.000 0.000 0.193 143 K C 1.206 177.919 176.600 0.187 0.000 1.032 143 K CA 1.054 57.427 56.287 0.143 0.000 1.004 143 K CB 0.055 32.616 32.500 0.102 0.000 0.804 143 K HN 0.125 nan 8.250 nan 0.000 0.496 144 E N 0.849 121.207 120.200 0.264 0.000 2.526 144 E HA 0.153 4.502 4.350 -0.000 0.000 0.208 144 E C -0.380 176.391 176.600 0.286 0.000 0.997 144 E CA -0.229 56.375 56.400 0.340 0.000 0.961 144 E CB 0.495 30.393 29.700 0.330 0.000 1.030 144 E HN 0.190 nan 8.360 nan 0.000 0.483 145 R N 0.452 120.997 120.500 0.075 0.000 2.531 145 R HA 0.299 4.639 4.340 -0.000 0.000 0.273 145 R C -0.493 175.620 176.300 -0.312 0.000 1.070 145 R CA -0.395 55.451 56.100 -0.423 0.000 1.112 145 R CB 0.516 30.553 30.300 -0.438 0.000 1.049 145 R HN 0.077 nan 8.270 nan 0.000 0.508 146 L N 4.141 125.104 121.223 -0.432 0.000 2.265 146 L HA 0.161 4.501 4.340 -0.000 0.000 0.288 146 L C 1.832 178.593 176.870 -0.181 0.000 1.058 146 L CA -0.512 54.147 54.840 -0.301 0.000 0.809 146 L CB 1.477 43.331 42.059 -0.342 0.000 1.179 146 L HN 0.966 nan 8.230 nan 0.000 0.429 147 T N 0.534 115.034 114.554 -0.089 0.000 2.474 147 T HA -0.144 4.206 4.350 -0.000 0.000 0.254 147 T C 0.743 175.416 174.700 -0.044 0.000 1.191 147 T CA 0.662 62.733 62.100 -0.048 0.000 1.231 147 T CB -0.262 68.602 68.868 -0.008 0.000 0.865 147 T HN 0.402 nan 8.240 nan 0.000 0.398 148 V N 1.276 121.172 119.914 -0.029 0.000 3.316 148 V HA -0.066 4.053 4.120 -0.000 0.000 0.442 148 V C 0.003 176.095 176.094 -0.003 0.000 0.680 148 V CA 0.152 62.444 62.300 -0.013 0.000 1.944 148 V CB -2.107 29.710 31.823 -0.010 0.000 2.411 148 V HN 1.001 nan 8.190 nan 0.000 0.490 149 S N 0.000 115.701 115.700 0.002 0.000 2.498 149 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 149 S CA 0.000 58.203 58.200 0.005 0.000 1.107 149 S CB 0.000 63.205 63.200 0.008 0.000 0.593 149 S HN 0.000 nan 8.310 nan 0.000 0.517