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 3hpc_1_X DATA FIRST_RESID 20 DATA SEQUENCE SVSVDLNVDP SLQIDIPDAL SERDKVKFTV HTKTTLPTFQ SPEFSVTRQH DATA SEQUENCE EDFVWLHDTL TETTDYAGLI IPPAPTKPDF DGPREKMQKL GEGEGSMTKE DATA SEQUENCE EFAKMKQELE AEYLAVFKKT VSSHEVFLQR LSSHPVLSKD RNFHVFLEYD DATA SEQUENCE QDLSV 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 20 S HA 0.000 nan 4.470 nan 0.000 0.327 20 S C 0.000 174.600 174.600 -0.000 0.000 1.055 20 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 20 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 21 V N 2.695 122.608 119.914 -0.000 0.000 2.673 21 V HA 0.638 4.783 4.120 0.041 0.000 0.303 21 V C 0.029 176.123 176.094 -0.001 0.000 1.046 21 V CA 1.286 63.586 62.300 -0.000 0.000 1.126 21 V CB 1.396 33.219 31.823 -0.000 0.000 0.934 21 V HN 0.676 nan 8.190 nan 0.000 0.487 22 S N 5.346 121.046 115.700 -0.000 0.000 2.381 22 S HA 0.390 4.885 4.470 0.041 0.000 0.193 22 S C -1.171 173.429 174.600 -0.001 0.000 1.287 22 S CA -0.366 57.833 58.200 -0.001 0.000 1.199 22 S CB 1.003 64.202 63.200 -0.001 0.000 1.214 22 S HN 0.988 nan 8.310 nan 0.000 0.444 23 V N 3.526 123.439 119.914 -0.001 0.000 2.540 23 V HA 0.576 4.721 4.120 0.041 0.000 0.302 23 V C -1.217 174.876 176.094 -0.001 0.000 1.035 23 V CA -0.676 61.623 62.300 -0.001 0.000 0.873 23 V CB 1.793 33.616 31.823 -0.000 0.000 0.992 23 V HN 0.757 nan 8.190 nan 0.000 0.428 24 D N 6.600 126.999 120.400 -0.001 0.000 2.317 24 D HA 0.387 5.051 4.640 0.041 0.000 0.252 24 D C -0.330 175.969 176.300 -0.002 0.000 1.174 24 D CA 0.426 54.424 54.000 -0.002 0.000 0.866 24 D CB 1.343 42.142 40.800 -0.002 0.000 1.127 24 D HN 0.435 nan 8.370 nan 0.000 0.467 25 L N 2.799 124.021 121.223 -0.002 0.000 2.296 25 L HA 0.350 4.715 4.340 0.041 0.000 0.286 25 L C 0.240 177.108 176.870 -0.003 0.000 1.023 25 L CA -0.798 54.040 54.840 -0.002 0.000 0.812 25 L CB 1.118 43.176 42.059 -0.002 0.000 1.223 25 L HN 0.143 nan 8.230 nan 0.000 0.421 26 N N 2.537 121.235 118.700 -0.003 0.000 2.442 26 N HA 0.430 5.195 4.740 0.041 0.000 0.274 26 N C -1.381 174.127 175.510 -0.003 0.000 1.002 26 N CA -0.349 52.699 53.050 -0.004 0.000 0.910 26 N CB 1.942 40.426 38.487 -0.004 0.000 1.244 26 N HN 0.221 nan 8.380 nan 0.000 0.492 27 V N 3.383 123.295 119.914 -0.003 0.000 2.334 27 V HA 0.300 4.444 4.120 0.041 0.000 0.281 27 V C -0.362 175.731 176.094 -0.002 0.000 1.016 27 V CA -0.798 61.501 62.300 -0.002 0.000 0.832 27 V CB 1.129 32.951 31.823 -0.001 0.000 0.999 27 V HN 0.738 nan 8.190 nan 0.000 0.439 28 D N 3.712 124.110 120.400 -0.004 0.000 2.735 28 D HA -0.114 4.550 4.640 0.041 0.000 0.235 28 D C -1.820 174.477 176.300 -0.005 0.000 1.175 28 D CA 0.364 54.361 54.000 -0.004 0.000 0.683 28 D CB -0.450 40.350 40.800 -0.000 0.000 1.008 28 D HN 0.493 nan 8.370 nan 0.000 0.416 29 P HA 0.018 nan 4.420 nan 0.000 0.269 29 P C 0.986 178.278 177.300 -0.014 0.000 1.209 29 P CA -0.088 63.006 63.100 -0.010 0.000 0.776 29 P CB 0.900 32.590 31.700 -0.017 0.000 0.876 30 S N 1.626 117.325 115.700 -0.001 0.000 2.496 30 S HA 0.078 4.573 4.470 0.041 0.000 0.224 30 S C 0.527 175.116 174.600 -0.018 0.000 0.996 30 S CA 0.121 58.325 58.200 0.007 0.000 0.927 30 S CB -0.274 62.950 63.200 0.040 0.000 0.774 30 S HN 0.389 nan 8.310 nan 0.000 0.524 31 L N 1.375 122.578 121.223 -0.033 0.000 2.528 31 L HA 0.527 4.892 4.340 0.041 0.000 0.267 31 L C -1.835 174.980 176.870 -0.092 0.000 0.961 31 L CA -0.287 54.501 54.840 -0.086 0.000 0.866 31 L CB 1.992 44.050 42.059 -0.002 0.000 1.248 31 L HN 0.155 nan 8.230 nan 0.000 0.404 32 Q N 5.897 125.596 119.800 -0.168 0.000 2.292 32 Q HA 0.653 5.017 4.340 0.041 0.000 0.270 32 Q C -1.206 174.678 176.000 -0.192 0.000 1.024 32 Q CA -0.746 54.977 55.803 -0.134 0.000 0.768 32 Q CB 2.797 31.459 28.738 -0.126 0.000 1.250 32 Q HN 0.445 nan 8.270 nan 0.000 0.447 33 I N 2.551 123.064 120.570 -0.096 0.000 2.562 33 I HA 0.515 4.710 4.170 0.041 0.000 0.301 33 I C -0.155 175.966 176.117 0.006 0.000 1.003 33 I CA -0.522 60.735 61.300 -0.072 0.000 1.127 33 I CB 1.493 39.516 38.000 0.039 0.000 1.304 33 I HN 0.717 nan 8.210 nan 0.000 0.446 34 D N 4.840 125.271 120.400 0.052 0.000 2.639 34 D HA 0.382 5.047 4.640 0.041 0.000 0.271 34 D C -1.134 175.274 176.300 0.180 0.000 1.254 34 D CA -0.425 53.650 54.000 0.124 0.000 0.810 34 D CB 1.974 42.846 40.800 0.120 0.000 1.351 34 D HN 0.319 nan 8.370 nan 0.000 0.427 35 I N 1.452 122.132 120.570 0.184 0.000 2.460 35 I HA 0.197 4.392 4.170 0.041 0.000 0.277 35 I C -1.621 174.583 176.117 0.145 0.000 1.057 35 I CA -1.793 59.636 61.300 0.215 0.000 1.179 35 I CB 1.844 40.014 38.000 0.284 0.000 1.329 35 I HN 0.171 nan 8.210 nan 0.000 0.478 36 P HA 0.032 nan 4.420 nan 0.000 0.240 36 P C -0.578 176.728 177.300 0.010 0.000 1.190 36 P CA 0.755 63.874 63.100 0.032 0.000 0.781 36 P CB 0.009 31.687 31.700 -0.037 0.000 0.931 37 D N -1.319 119.103 120.400 0.037 0.000 2.717 37 D HA 0.605 5.270 4.640 0.041 0.000 0.223 37 D C -1.610 174.720 176.300 0.049 0.000 1.240 37 D CA -0.989 53.016 54.000 0.007 0.000 0.801 37 D CB 1.391 42.185 40.800 -0.009 0.000 1.556 37 D HN 0.022 nan 8.370 nan 0.000 0.462 38 A N 0.622 123.433 122.820 -0.015 0.000 2.587 38 A HA 0.724 5.069 4.320 0.041 0.000 0.293 38 A C -2.028 175.610 177.584 0.091 0.000 1.087 38 A CA -0.920 51.135 52.037 0.031 0.000 0.692 38 A CB 1.726 20.746 19.000 0.033 0.000 1.291 38 A HN 0.795 nan 8.150 nan 0.000 0.407 39 L N 1.428 122.747 121.223 0.161 0.000 2.386 39 L HA 0.830 5.194 4.340 0.041 0.000 0.271 39 L C -0.193 176.758 176.870 0.135 0.000 0.993 39 L CA 0.090 55.031 54.840 0.167 0.000 0.819 39 L CB 2.215 44.305 42.059 0.052 0.000 1.294 39 L HN 0.959 nan 8.230 nan 0.000 0.414 40 S N 2.549 118.295 115.700 0.077 0.000 2.596 40 S HA 0.702 5.197 4.470 0.041 0.000 0.318 40 S C -0.870 173.637 174.600 -0.156 0.000 1.097 40 S CA -0.660 57.413 58.200 -0.212 0.000 1.080 40 S CB 0.957 63.762 63.200 -0.657 0.000 0.991 40 S HN 0.709 nan 8.310 nan 0.000 0.471 41 E N 2.157 122.279 120.200 -0.130 0.000 2.185 41 E HA 0.440 4.815 4.350 0.041 0.000 0.261 41 E C -0.640 175.903 176.600 -0.095 0.000 0.879 41 E CA -0.932 55.410 56.400 -0.097 0.000 0.756 41 E CB 1.192 30.858 29.700 -0.057 0.000 1.152 41 E HN 0.692 nan 8.360 nan 0.000 0.416 42 R N 2.952 123.389 120.500 -0.105 0.000 3.301 42 R HA -0.254 4.111 4.340 0.041 0.000 0.249 42 R C -0.697 175.558 176.300 -0.076 0.000 0.964 42 R CA 0.734 56.784 56.100 -0.084 0.000 0.653 42 R CB -1.601 28.671 30.300 -0.047 0.000 1.043 42 R HN 0.785 nan 8.270 nan 0.000 0.454 43 D N -2.198 118.112 120.400 -0.150 0.000 3.028 43 D HA -0.157 4.507 4.640 0.041 0.000 0.207 43 D C -0.472 175.810 176.300 -0.030 0.000 1.100 43 D CA 1.514 55.418 54.000 -0.160 0.000 0.995 43 D CB -0.239 40.576 40.800 0.025 0.000 1.108 43 D HN 0.332 nan 8.370 nan 0.000 0.421 44 K N 0.695 121.059 120.400 -0.061 0.000 2.183 44 K HA 0.574 4.919 4.320 0.041 0.000 0.274 44 K C 0.206 176.749 176.600 -0.095 0.000 1.009 44 K CA -0.625 55.646 56.287 -0.028 0.000 0.888 44 K CB 2.308 34.807 32.500 -0.001 0.000 1.078 44 K HN -0.111 nan 8.250 nan 0.000 0.459 45 V N 3.203 123.044 119.914 -0.121 0.000 2.435 45 V HA 0.324 4.468 4.120 0.041 0.000 0.290 45 V C 0.008 175.930 176.094 -0.285 0.000 1.030 45 V CA -0.859 61.261 62.300 -0.301 0.000 0.881 45 V CB 1.458 32.943 31.823 -0.563 0.000 0.983 45 V HN 0.544 nan 8.190 nan 0.000 0.445 46 K N 4.491 124.753 120.400 -0.231 0.000 2.339 46 K HA 0.554 4.899 4.320 0.041 0.000 0.264 46 K C -1.341 175.193 176.600 -0.109 0.000 0.986 46 K CA -0.257 55.977 56.287 -0.089 0.000 0.866 46 K CB 1.353 33.857 32.500 0.006 0.000 1.103 46 K HN 0.453 nan 8.250 nan 0.000 0.441 47 F N 0.974 121.045 119.950 0.201 0.000 2.404 47 F HA 0.188 4.734 4.527 0.031 0.000 0.345 47 F C 0.995 176.910 175.800 0.191 0.000 1.110 47 F CA -0.531 57.602 58.000 0.221 0.000 1.130 47 F CB 1.376 40.570 39.000 0.324 0.000 1.129 47 F HN 0.271 nan 8.300 nan 0.000 0.500 48 T N 3.644 118.387 114.554 0.315 0.000 2.729 48 T HA 0.379 4.754 4.350 0.041 0.000 0.296 48 T C -0.241 174.611 174.700 0.254 0.000 0.928 48 T CA -0.405 61.824 62.100 0.215 0.000 1.045 48 T CB 0.576 69.519 68.868 0.125 0.000 0.902 48 T HN 0.249 nan 8.240 nan 0.000 0.500 49 V N 5.516 125.562 119.914 0.221 0.000 2.347 49 V HA 0.287 4.431 4.120 0.041 0.000 0.280 49 V C 0.078 176.262 176.094 0.150 0.000 1.021 49 V CA -0.811 61.619 62.300 0.217 0.000 0.847 49 V CB 0.804 32.745 31.823 0.196 0.000 0.990 49 V HN 0.841 nan 8.190 nan 0.000 0.444 50 H N 3.544 122.611 119.070 -0.005 0.000 2.505 50 H HA 0.536 5.100 4.556 0.012 0.000 0.338 50 H C -1.089 174.092 175.328 -0.246 0.000 1.057 50 H CA -0.420 55.555 56.048 -0.121 0.000 1.202 50 H CB 1.784 31.502 29.762 -0.074 0.000 1.466 50 H HN 0.600 nan 8.280 nan 0.000 0.499 51 T N 5.902 119.921 114.554 -0.892 0.000 2.824 51 T HA 0.312 4.686 4.350 0.041 0.000 0.282 51 T C -0.551 173.451 174.700 -1.164 0.000 0.993 51 T CA -0.829 60.637 62.100 -1.057 0.000 0.967 51 T CB 1.355 69.451 68.868 -1.286 0.000 0.960 51 T HN 0.517 nan 8.240 nan 0.000 0.441 52 K N 1.799 121.718 120.400 -0.801 0.000 2.292 52 K HA 0.724 5.069 4.320 0.041 0.000 0.257 52 K C -0.506 175.853 176.600 -0.402 0.000 0.940 52 K CA -0.739 55.235 56.287 -0.521 0.000 0.811 52 K CB 2.064 34.361 32.500 -0.338 0.000 1.120 52 K HN 0.534 nan 8.250 nan 0.000 0.428 53 T N -0.083 114.290 114.554 -0.302 0.000 2.923 53 T HA 0.195 4.569 4.350 0.041 0.000 0.311 53 T C 0.366 175.027 174.700 -0.066 0.000 1.183 53 T CA -0.573 61.397 62.100 -0.216 0.000 1.020 53 T CB 1.354 69.989 68.868 -0.388 0.000 1.165 53 T HN 0.675 nan 8.240 nan 0.000 0.482 54 T N 2.012 116.558 114.554 -0.014 0.000 3.069 54 T HA 0.391 4.766 4.350 0.041 0.000 0.252 54 T C 0.757 175.507 174.700 0.083 0.000 1.053 54 T CA -0.203 61.916 62.100 0.032 0.000 0.964 54 T CB -0.373 68.508 68.868 0.022 0.000 1.005 54 T HN 0.437 nan 8.240 nan 0.000 0.532 55 L N 2.824 124.130 121.223 0.138 0.000 2.397 55 L HA 0.311 4.676 4.340 0.041 0.000 0.271 55 L C -0.998 176.009 176.870 0.227 0.000 1.148 55 L CA -1.967 52.998 54.840 0.208 0.000 0.825 55 L CB 0.861 43.118 42.059 0.329 0.000 1.117 55 L HN -0.011 nan 8.230 nan 0.000 0.456 56 P HA -0.023 nan 4.420 nan 0.000 0.249 56 P C 1.053 178.419 177.300 0.111 0.000 1.229 56 P CA 0.477 63.650 63.100 0.123 0.000 0.788 56 P CB 0.076 31.822 31.700 0.078 0.000 1.072 57 T N -4.056 110.571 114.554 0.121 0.000 3.055 57 T HA 0.050 4.425 4.350 0.041 0.000 0.265 57 T C 0.554 175.199 174.700 -0.092 0.000 1.111 57 T CA 0.144 62.248 62.100 0.007 0.000 1.118 57 T CB -0.690 68.170 68.868 -0.013 0.000 0.909 57 T HN -0.136 nan 8.240 nan 0.000 0.501 58 F N 1.856 121.862 119.950 0.094 0.000 2.377 58 F HA 0.448 5.006 4.527 0.052 0.000 0.328 58 F C 1.617 177.407 175.800 -0.018 0.000 1.094 58 F CA -1.124 56.891 58.000 0.026 0.000 1.093 58 F CB 1.122 40.162 39.000 0.067 0.000 1.214 58 F HN -0.225 nan 8.300 nan 0.000 0.518 59 Q N 0.507 120.348 119.800 0.068 0.000 2.297 59 Q HA 0.005 4.370 4.340 0.041 0.000 0.204 59 Q C 0.347 176.360 176.000 0.022 0.000 0.962 59 Q CA 0.620 56.423 55.803 -0.001 0.000 0.879 59 Q CB -0.106 28.590 28.738 -0.070 0.000 0.947 59 Q HN 0.667 nan 8.270 nan 0.000 0.462 60 S N -1.895 113.838 115.700 0.055 0.000 2.625 60 S HA 0.478 4.973 4.470 0.041 0.000 0.271 60 S C -2.596 172.174 174.600 0.284 0.000 1.161 60 S CA -1.182 57.106 58.200 0.146 0.000 0.820 60 S CB 1.968 65.242 63.200 0.124 0.000 1.137 60 S HN -0.248 nan 8.310 nan 0.000 0.470 61 P HA 0.313 nan 4.420 nan 0.000 0.240 61 P C -0.246 177.069 177.300 0.024 0.000 1.190 61 P CA 0.698 63.865 63.100 0.111 0.000 0.781 61 P CB 0.111 31.848 31.700 0.061 0.000 0.931 62 E N -0.051 120.216 120.200 0.112 0.000 2.347 62 E HA 0.492 4.867 4.350 0.041 0.000 0.285 62 E C -1.556 175.100 176.600 0.093 0.000 0.925 62 E CA -0.817 55.527 56.400 -0.094 0.000 0.779 62 E CB 1.277 30.957 29.700 -0.032 0.000 1.233 62 E HN -0.093 nan 8.360 nan 0.000 0.414 63 F N -0.201 119.734 119.950 -0.024 0.000 2.807 63 F HA 0.728 5.290 4.527 0.059 0.000 0.316 63 F C -1.328 174.513 175.800 0.068 0.000 1.162 63 F CA -0.839 57.175 58.000 0.023 0.000 0.910 63 F CB 1.280 40.275 39.000 -0.007 0.000 1.314 63 F HN 0.192 nan 8.300 nan 0.000 0.454 64 S N 0.473 116.330 115.700 0.261 0.000 2.564 64 S HA 0.889 5.383 4.470 0.041 0.000 0.274 64 S C -1.080 173.616 174.600 0.161 0.000 1.124 64 S CA -0.443 57.863 58.200 0.177 0.000 0.869 64 S CB 2.190 65.469 63.200 0.131 0.000 1.105 64 S HN 1.391 nan 8.310 nan 0.000 0.472 65 V N -0.851 119.127 119.914 0.107 0.000 3.130 65 V HA 0.833 4.978 4.120 0.041 0.000 0.310 65 V C -0.658 175.453 176.094 0.029 0.000 1.158 65 V CA -0.792 61.528 62.300 0.034 0.000 1.029 65 V CB 1.630 33.438 31.823 -0.025 0.000 1.057 65 V HN 0.725 nan 8.190 nan 0.000 0.436 66 T N 3.181 117.737 114.554 0.003 0.000 2.829 66 T HA 0.734 5.109 4.350 0.041 0.000 0.282 66 T C -0.451 174.271 174.700 0.036 0.000 0.990 66 T CA -0.578 61.552 62.100 0.051 0.000 1.028 66 T CB 0.856 69.748 68.868 0.040 0.000 0.951 66 T HN 0.734 nan 8.240 nan 0.000 0.460 67 R N 2.229 122.831 120.500 0.169 0.000 2.725 67 R HA 0.458 4.823 4.340 0.041 0.000 0.277 67 R C -0.675 175.938 176.300 0.522 0.000 0.987 67 R CA -0.787 55.449 56.100 0.227 0.000 0.901 67 R CB 2.323 32.658 30.300 0.059 0.000 1.207 67 R HN 0.656 nan 8.270 nan 0.000 0.463 68 Q N -0.079 120.007 119.800 0.476 0.000 2.241 68 Q HA 0.201 4.565 4.340 0.041 0.000 0.262 68 Q C 0.736 177.170 176.000 0.724 0.000 1.014 68 Q CA -0.673 55.450 55.803 0.533 0.000 0.885 68 Q CB 1.629 30.552 28.738 0.308 0.000 1.311 68 Q HN 0.605 nan 8.270 nan 0.000 0.461 69 H N 1.234 120.651 119.070 0.577 0.000 2.357 69 H HA -0.213 4.366 4.556 0.038 0.000 0.296 69 H C 1.030 176.672 175.328 0.523 0.000 1.108 69 H CA 2.536 58.907 56.048 0.537 0.000 1.273 69 H CB 0.461 30.445 29.762 0.370 0.000 1.367 69 H HN 0.635 nan 8.280 nan 0.000 0.498 70 E N 0.282 120.637 120.200 0.258 0.000 2.171 70 E HA -0.155 4.219 4.350 0.041 0.000 0.197 70 E C 1.866 178.645 176.600 0.299 0.000 0.997 70 E CA 1.390 57.909 56.400 0.198 0.000 0.810 70 E CB -0.196 29.633 29.700 0.215 0.000 0.738 70 E HN 0.659 nan 8.360 nan 0.000 0.467 71 D N -0.568 120.089 120.400 0.428 0.000 2.123 71 D HA -0.098 4.566 4.640 0.041 0.000 0.200 71 D C 1.763 178.497 176.300 0.724 0.000 0.976 71 D CA 0.739 55.068 54.000 0.549 0.000 0.831 71 D CB -0.362 40.694 40.800 0.427 0.000 0.974 71 D HN 0.249 nan 8.370 nan 0.000 0.469 72 F N 0.925 121.163 119.950 0.480 0.000 2.171 72 F HA -0.149 4.397 4.527 0.030 0.000 0.300 72 F C 2.541 178.343 175.800 0.003 0.000 1.090 72 F CA 0.422 58.553 58.000 0.218 0.000 1.293 72 F CB -0.390 38.646 39.000 0.061 0.000 1.013 72 F HN -0.174 nan 8.300 nan 0.000 0.486 73 V N -1.033 118.957 119.914 0.128 0.000 2.427 73 V HA -0.290 3.855 4.120 0.041 0.000 0.248 73 V C 2.019 178.219 176.094 0.177 0.000 1.051 73 V CA 1.644 63.971 62.300 0.044 0.000 1.048 73 V CB -0.816 30.993 31.823 -0.024 0.000 0.666 73 V HN 0.607 nan 8.190 nan 0.000 0.456 74 W N 0.860 122.235 121.300 0.125 0.000 2.335 74 W HA -0.256 4.426 4.660 0.037 0.000 0.311 74 W C 2.140 178.745 176.519 0.143 0.000 1.213 74 W CA 2.073 59.499 57.345 0.137 0.000 1.274 74 W CB -0.557 29.003 29.460 0.167 0.000 1.148 74 W HN 0.244 nan 8.180 nan 0.000 0.498 75 L N 0.535 121.741 121.223 -0.028 0.000 1.994 75 L HA -0.237 4.127 4.340 0.041 0.000 0.208 75 L C 2.898 179.643 176.870 -0.207 0.000 1.071 75 L CA 2.822 57.442 54.840 -0.367 0.000 0.745 75 L CB -1.706 40.268 42.059 -0.143 0.000 0.892 75 L HN 0.312 nan 8.230 nan 0.000 0.431 76 H N -0.626 118.424 119.070 -0.034 0.000 2.319 76 H HA -0.183 4.397 4.556 0.040 0.000 0.299 76 H C 1.687 176.961 175.328 -0.089 0.000 1.092 76 H CA 2.150 58.204 56.048 0.010 0.000 1.302 76 H CB 0.014 29.718 29.762 -0.097 0.000 1.373 76 H HN 0.421 nan 8.280 nan 0.000 0.497 77 D N -0.332 120.010 120.400 -0.097 0.000 2.123 77 D HA -0.109 4.556 4.640 0.041 0.000 0.196 77 D C 2.117 178.275 176.300 -0.238 0.000 0.992 77 D CA 1.606 55.524 54.000 -0.135 0.000 0.833 77 D CB -0.565 40.214 40.800 -0.034 0.000 0.954 77 D HN 0.381 nan 8.370 nan 0.000 0.455 78 T N 0.850 115.175 114.554 -0.380 0.000 2.788 78 T HA -0.055 4.320 4.350 0.041 0.000 0.268 78 T C 2.174 176.713 174.700 -0.268 0.000 1.044 78 T CA 0.570 62.429 62.100 -0.402 0.000 1.139 78 T CB -0.149 68.259 68.868 -0.767 0.000 0.867 78 T HN 0.120 nan 8.240 nan 0.000 0.454 79 L N 1.114 122.185 121.223 -0.253 0.000 2.044 79 L HA -0.062 4.303 4.340 0.041 0.000 0.205 79 L C 3.085 179.890 176.870 -0.108 0.000 1.075 79 L CA 1.573 56.346 54.840 -0.112 0.000 0.747 79 L CB -1.159 40.810 42.059 -0.150 0.000 0.903 79 L HN 0.393 nan 8.230 nan 0.000 0.435 80 T N -3.151 111.252 114.554 -0.250 0.000 2.915 80 T HA -0.161 4.214 4.350 0.041 0.000 0.269 80 T C 1.461 176.087 174.700 -0.123 0.000 1.071 80 T CA 1.088 63.068 62.100 -0.199 0.000 1.132 80 T CB -0.262 68.444 68.868 -0.271 0.000 0.878 80 T HN 0.378 nan 8.240 nan 0.000 0.479 81 E N 0.882 121.001 120.200 -0.134 0.000 2.478 81 E HA 0.069 4.444 4.350 0.041 0.000 0.194 81 E C -0.038 176.483 176.600 -0.131 0.000 1.045 81 E CA 0.073 56.408 56.400 -0.108 0.000 0.868 81 E CB 0.122 29.766 29.700 -0.093 0.000 0.885 81 E HN 0.396 nan 8.360 nan 0.000 0.505 82 T N 1.464 115.912 114.554 -0.176 0.000 2.738 82 T HA -0.004 4.371 4.350 0.041 0.000 0.294 82 T C 1.456 175.994 174.700 -0.270 0.000 0.914 82 T CA 0.058 61.973 62.100 -0.308 0.000 1.052 82 T CB 1.065 69.573 68.868 -0.600 0.000 0.897 82 T HN 0.249 nan 8.240 nan 0.000 0.522 83 T N 0.604 115.035 114.554 -0.204 0.000 2.833 83 T HA -0.181 4.194 4.350 0.041 0.000 0.269 83 T C 1.618 176.244 174.700 -0.125 0.000 1.054 83 T CA 1.171 63.194 62.100 -0.129 0.000 1.135 83 T CB -0.293 68.518 68.868 -0.095 0.000 0.869 83 T HN 0.478 nan 8.240 nan 0.000 0.466 84 D N 0.955 121.227 120.400 -0.214 0.000 2.149 84 D HA -0.188 4.477 4.640 0.041 0.000 0.194 84 D C 1.047 177.361 176.300 0.023 0.000 1.001 84 D CA 1.192 55.098 54.000 -0.156 0.000 0.849 84 D CB -0.476 40.135 40.800 -0.314 0.000 0.939 84 D HN 0.547 nan 8.370 nan 0.000 0.449 85 Y N 0.001 120.254 120.300 -0.077 0.000 2.477 85 Y HA 0.410 4.986 4.550 0.043 0.000 0.303 85 Y C 1.995 177.848 175.900 -0.079 0.000 1.202 85 Y CA -0.145 57.898 58.100 -0.095 0.000 1.282 85 Y CB -1.188 37.187 38.460 -0.141 0.000 1.071 85 Y HN -0.004 nan 8.280 nan 0.000 0.510 86 A N 0.079 122.945 122.820 0.077 0.000 1.972 86 A HA -0.099 4.246 4.320 0.041 0.000 0.219 86 A C 2.517 180.118 177.584 0.029 0.000 1.169 86 A CA 1.639 53.695 52.037 0.031 0.000 0.635 86 A CB -0.964 18.041 19.000 0.008 0.000 0.810 86 A HN 0.458 nan 8.150 nan 0.000 0.446 87 G N -1.178 107.646 108.800 0.040 0.000 2.920 87 G HA2 0.385 4.369 3.960 0.041 0.000 0.208 87 G HA3 0.385 4.369 3.960 0.041 0.000 0.208 87 G C 0.382 175.298 174.900 0.028 0.000 1.159 87 G CA -0.116 45.002 45.100 0.030 0.000 0.784 87 G HN 0.374 nan 8.290 nan 0.000 0.535 88 L N 0.224 121.455 121.223 0.014 0.000 2.322 88 L HA 0.545 4.909 4.340 0.041 0.000 0.269 88 L C -0.339 176.511 176.870 -0.032 0.000 1.012 88 L CA -1.120 53.711 54.840 -0.016 0.000 0.815 88 L CB 2.282 44.244 42.059 -0.161 0.000 1.295 88 L HN -0.132 nan 8.230 nan 0.000 0.438 89 I N 2.694 123.257 120.570 -0.010 0.000 2.304 89 I HA 0.296 4.491 4.170 0.041 0.000 0.291 89 I C -0.317 175.756 176.117 -0.074 0.000 1.018 89 I CA -0.137 61.153 61.300 -0.016 0.000 1.260 89 I CB 1.049 39.063 38.000 0.024 0.000 1.390 89 I HN 0.329 nan 8.210 nan 0.000 0.475 90 I N 8.725 129.254 120.570 -0.069 0.000 2.321 90 I HA 0.300 4.495 4.170 0.041 0.000 0.291 90 I C -1.840 174.310 176.117 0.055 0.000 0.998 90 I CA -1.939 59.308 61.300 -0.088 0.000 1.227 90 I CB 1.082 39.006 38.000 -0.127 0.000 1.368 90 I HN 0.347 nan 8.210 nan 0.000 0.466 91 P HA 0.135 nan 4.420 nan 0.000 0.268 91 P C -2.598 174.882 177.300 0.301 0.000 1.208 91 P CA -1.123 62.071 63.100 0.157 0.000 0.777 91 P CB -0.359 31.414 31.700 0.120 0.000 0.875 92 P HA 0.059 nan 4.420 nan 0.000 0.271 92 P C -0.197 176.916 177.300 -0.311 0.000 1.218 92 P CA -0.012 63.060 63.100 -0.048 0.000 0.780 92 P CB 0.342 31.998 31.700 -0.073 0.000 0.901 93 A N 5.293 127.591 122.820 -0.869 0.000 2.520 93 A HA 0.306 4.650 4.320 0.041 0.000 0.235 93 A C -1.774 175.402 177.584 -0.680 0.000 1.065 93 A CA -0.794 50.607 52.037 -1.060 0.000 0.764 93 A CB -1.474 16.923 19.000 -1.005 0.000 1.002 93 A HN 0.451 nan 8.150 nan 0.000 0.502 94 P HA 0.209 nan 4.420 nan 0.000 0.272 94 P C 0.197 177.271 177.300 -0.376 0.000 1.223 94 P CA -0.011 62.709 63.100 -0.633 0.000 0.784 94 P CB 0.307 31.254 31.700 -1.254 0.000 0.923 95 T N -1.142 113.238 114.554 -0.290 0.000 2.882 95 T HA 0.230 4.605 4.350 0.041 0.000 0.287 95 T C 0.261 174.768 174.700 -0.322 0.000 1.014 95 T CA -0.936 61.042 62.100 -0.204 0.000 1.049 95 T CB 0.676 69.442 68.868 -0.172 0.000 1.001 95 T HN 0.322 nan 8.240 nan 0.000 0.525 96 K N 2.132 122.263 120.400 -0.448 0.000 2.451 96 K HA 0.154 4.499 4.320 0.041 0.000 0.280 96 K C -2.295 174.063 176.600 -0.403 0.000 1.020 96 K CA -1.388 54.441 56.287 -0.763 0.000 1.008 96 K CB -0.200 32.069 32.500 -0.384 0.000 0.917 96 K HN 0.376 nan 8.250 nan 0.000 0.478 97 P HA -0.055 nan 4.420 nan 0.000 0.264 97 P C -1.240 175.817 177.300 -0.404 0.000 1.183 97 P CA 0.355 63.245 63.100 -0.349 0.000 0.763 97 P CB 0.469 32.033 31.700 -0.227 0.000 0.807 98 D N 2.324 122.368 120.400 -0.594 0.000 2.386 98 D HA 0.211 4.876 4.640 0.041 0.000 0.247 98 D C -0.851 175.131 176.300 -0.529 0.000 1.336 98 D CA -0.405 53.352 54.000 -0.405 0.000 0.976 98 D CB 0.149 40.801 40.800 -0.246 0.000 1.257 98 D HN 0.071 nan 8.370 nan 0.000 0.570 99 F N 1.309 121.157 119.950 -0.171 0.000 2.639 99 F HA 0.194 4.743 4.527 0.036 0.000 0.300 99 F C 1.683 177.436 175.800 -0.077 0.000 1.109 99 F CA -0.449 57.428 58.000 -0.204 0.000 1.335 99 F CB 0.437 39.270 39.000 -0.279 0.000 1.014 99 F HN 0.226 nan 8.300 nan 0.000 0.537 100 D N 0.655 121.092 120.400 0.062 0.000 2.123 100 D HA -0.156 4.509 4.640 0.041 0.000 0.196 100 D C 2.475 178.808 176.300 0.056 0.000 0.992 100 D CA 1.586 55.619 54.000 0.056 0.000 0.833 100 D CB -0.484 40.325 40.800 0.015 0.000 0.954 100 D HN 0.349 nan 8.370 nan 0.000 0.455 101 G N 1.295 110.115 108.800 0.033 0.000 2.484 101 G HA2 -0.179 3.806 3.960 0.041 0.000 0.215 101 G HA3 -0.179 3.806 3.960 0.041 0.000 0.215 101 G C -0.734 174.205 174.900 0.065 0.000 1.219 101 G CA 0.841 45.961 45.100 0.033 0.000 0.791 101 G HN 0.303 nan 8.290 nan 0.000 0.550 102 P HA -0.082 nan 4.420 nan 0.000 0.218 102 P C 1.680 179.076 177.300 0.160 0.000 1.149 102 P CA 0.955 64.144 63.100 0.148 0.000 0.817 102 P CB 0.012 31.853 31.700 0.235 0.000 0.785 103 R N 0.941 121.552 120.500 0.184 0.000 2.081 103 R HA -0.140 4.224 4.340 0.041 0.000 0.235 103 R C 2.364 178.710 176.300 0.076 0.000 1.131 103 R CA 1.826 58.008 56.100 0.137 0.000 0.960 103 R CB -1.414 28.973 30.300 0.144 0.000 0.856 103 R HN 0.240 nan 8.270 nan 0.000 0.436 104 E N 0.107 120.347 120.200 0.067 0.000 2.106 104 E HA -0.192 4.182 4.350 0.041 0.000 0.192 104 E C 1.466 178.090 176.600 0.040 0.000 0.984 104 E CA 1.274 57.701 56.400 0.045 0.000 0.806 104 E CB 0.081 29.803 29.700 0.037 0.000 0.750 104 E HN 0.270 nan 8.360 nan 0.000 0.458 105 K N -0.110 120.316 120.400 0.043 0.000 2.097 105 K HA -0.096 4.248 4.320 0.041 0.000 0.205 105 K C 2.202 178.817 176.600 0.025 0.000 1.050 105 K CA 1.553 57.860 56.287 0.032 0.000 0.938 105 K CB -0.092 32.426 32.500 0.031 0.000 0.718 105 K HN 0.192 nan 8.250 nan 0.000 0.442 106 M N 0.680 120.297 119.600 0.028 0.000 2.108 106 M HA -0.218 4.287 4.480 0.041 0.000 0.261 106 M C 2.105 178.421 176.300 0.028 0.000 1.066 106 M CA 1.417 56.724 55.300 0.011 0.000 1.107 106 M CB -0.141 32.459 32.600 0.000 0.000 1.356 106 M HN 0.028 nan 8.290 nan 0.000 0.406 107 Q N 0.831 120.651 119.800 0.032 0.000 2.030 107 Q HA -0.145 4.219 4.340 0.041 0.000 0.204 107 Q C 1.926 177.953 176.000 0.046 0.000 0.986 107 Q CA 1.670 57.494 55.803 0.036 0.000 0.843 107 Q CB -0.610 28.146 28.738 0.030 0.000 0.904 107 Q HN 0.506 nan 8.270 nan 0.000 0.420 108 K N 0.109 120.534 120.400 0.042 0.000 2.026 108 K HA -0.146 4.199 4.320 0.041 0.000 0.208 108 K C 2.124 178.765 176.600 0.069 0.000 1.048 108 K CA 0.977 57.291 56.287 0.046 0.000 0.929 108 K CB -0.399 32.123 32.500 0.036 0.000 0.713 108 K HN 0.062 nan 8.250 nan 0.000 0.439 109 L N 1.127 122.392 121.223 0.069 0.000 1.990 109 L HA -0.151 4.214 4.340 0.041 0.000 0.213 109 L C 2.210 179.233 176.870 0.255 0.000 1.072 109 L CA 2.268 57.175 54.840 0.113 0.000 0.755 109 L CB -1.150 40.911 42.059 0.004 0.000 0.889 109 L HN 0.246 nan 8.230 nan 0.000 0.432 110 G N -1.514 107.413 108.800 0.212 0.000 2.442 110 G HA2 -0.285 3.699 3.960 0.041 0.000 0.219 110 G HA3 -0.285 3.699 3.960 0.041 0.000 0.219 110 G C 1.464 176.438 174.900 0.124 0.000 1.141 110 G CA 0.900 46.140 45.100 0.233 0.000 0.763 110 G HN 0.556 nan 8.290 nan 0.000 0.554 111 E N -0.257 119.996 120.200 0.088 0.000 2.274 111 E HA 0.042 4.417 4.350 0.041 0.000 0.194 111 E C 2.403 179.027 176.600 0.041 0.000 0.996 111 E CA 0.525 56.953 56.400 0.046 0.000 0.840 111 E CB -0.014 29.708 29.700 0.037 0.000 0.772 111 E HN 0.390 nan 8.360 nan 0.000 0.491 112 G N 0.255 109.104 108.800 0.082 0.000 3.233 112 G HA2 -0.080 3.904 3.960 0.041 0.000 0.234 112 G HA3 -0.080 3.904 3.960 0.041 0.000 0.234 112 G C 0.979 175.914 174.900 0.057 0.000 1.137 112 G CA -0.293 44.851 45.100 0.073 0.000 0.763 112 G HN 0.139 nan 8.290 nan 0.000 0.549 113 E N 0.618 120.802 120.200 -0.026 0.000 2.085 113 E HA -0.100 4.275 4.350 0.041 0.000 0.194 113 E C 2.536 179.006 176.600 -0.217 0.000 0.994 113 E CA 1.104 57.313 56.400 -0.318 0.000 0.801 113 E CB -0.327 28.942 29.700 -0.718 0.000 0.743 113 E HN 0.301 nan 8.360 nan 0.000 0.453 114 G N -0.565 108.153 108.800 -0.137 0.000 2.498 114 G HA2 -0.184 3.801 3.960 0.041 0.000 0.219 114 G HA3 -0.184 3.801 3.960 0.041 0.000 0.219 114 G C 1.419 176.291 174.900 -0.047 0.000 1.119 114 G CA 0.862 45.907 45.100 -0.091 0.000 0.766 114 G HN 0.204 nan 8.290 nan 0.000 0.552 115 S N -0.205 115.482 115.700 -0.021 0.000 2.524 115 S HA 0.311 4.805 4.470 0.041 0.000 0.215 115 S C 0.721 175.332 174.600 0.019 0.000 0.986 115 S CA -0.103 58.099 58.200 0.003 0.000 0.911 115 S CB -0.012 63.197 63.200 0.014 0.000 0.805 115 S HN 0.589 nan 8.310 nan 0.000 0.501 116 M N 0.479 120.096 119.600 0.029 0.000 2.690 116 M HA 0.563 5.068 4.480 0.041 0.000 0.302 116 M C -0.153 176.174 176.300 0.045 0.000 1.234 116 M CA -0.929 54.404 55.300 0.056 0.000 0.853 116 M CB 1.003 33.668 32.600 0.109 0.000 1.748 116 M HN -0.006 nan 8.290 nan 0.000 0.469 117 T N -0.930 113.655 114.554 0.052 0.000 2.856 117 T HA 0.226 4.600 4.350 0.041 0.000 0.306 117 T C 0.946 175.691 174.700 0.074 0.000 1.062 117 T CA -0.530 61.596 62.100 0.043 0.000 1.083 117 T CB 0.753 69.644 68.868 0.039 0.000 0.984 117 T HN 0.726 nan 8.240 nan 0.000 0.542 118 K N 0.870 121.301 120.400 0.051 0.000 2.103 118 K HA -0.154 4.191 4.320 0.041 0.000 0.207 118 K C 2.153 178.828 176.600 0.124 0.000 1.048 118 K CA 1.804 58.137 56.287 0.077 0.000 0.930 118 K CB -0.399 32.123 32.500 0.037 0.000 0.716 118 K HN 0.916 nan 8.250 nan 0.000 0.444 119 E N 0.978 121.226 120.200 0.081 0.000 2.051 119 E HA -0.223 4.151 4.350 0.041 0.000 0.192 119 E C 1.934 178.578 176.600 0.073 0.000 0.991 119 E CA 1.272 57.712 56.400 0.066 0.000 0.799 119 E CB 0.078 29.803 29.700 0.041 0.000 0.748 119 E HN 0.111 nan 8.360 nan 0.000 0.449 120 E N 0.103 120.353 120.200 0.083 0.000 2.072 120 E HA -0.181 4.193 4.350 0.041 0.000 0.191 120 E C 1.696 178.352 176.600 0.093 0.000 0.985 120 E CA 1.106 57.550 56.400 0.073 0.000 0.801 120 E CB -0.531 29.213 29.700 0.074 0.000 0.750 120 E HN 0.360 nan 8.360 nan 0.000 0.452 121 F N 0.682 120.633 119.950 0.001 0.000 2.095 121 F HA -0.157 4.396 4.527 0.042 0.000 0.298 121 F C 2.090 177.890 175.800 -0.000 0.000 1.104 121 F CA 1.956 59.956 58.000 0.000 0.000 1.232 121 F CB -0.719 38.280 39.000 -0.002 0.000 0.987 121 F HN 0.099 nan 8.300 nan 0.000 0.475 122 A N -0.079 122.799 122.820 0.097 0.000 1.933 122 A HA -0.217 4.127 4.320 0.041 0.000 0.218 122 A C 2.313 179.848 177.584 -0.081 0.000 1.175 122 A CA 1.784 53.819 52.037 -0.004 0.000 0.628 122 A CB -0.822 18.222 19.000 0.074 0.000 0.814 122 A HN 0.482 nan 8.150 nan 0.000 0.444 123 K N -0.817 119.554 120.400 -0.048 0.000 2.025 123 K HA -0.072 4.273 4.320 0.041 0.000 0.207 123 K C 2.059 178.607 176.600 -0.088 0.000 1.049 123 K CA 1.604 57.862 56.287 -0.049 0.000 0.933 123 K CB -0.237 32.252 32.500 -0.018 0.000 0.714 123 K HN 0.505 nan 8.250 nan 0.000 0.438 124 M N 0.533 120.055 119.600 -0.129 0.000 2.175 124 M HA -0.143 4.362 4.480 0.041 0.000 0.264 124 M C 2.283 178.455 176.300 -0.212 0.000 1.063 124 M CA 1.369 56.580 55.300 -0.148 0.000 1.119 124 M CB -0.165 32.348 32.600 -0.146 0.000 1.377 124 M HN 0.103 nan 8.290 nan 0.000 0.415 125 K N 0.580 120.768 120.400 -0.354 0.000 2.032 125 K HA -0.250 4.095 4.320 0.041 0.000 0.209 125 K C 2.043 178.543 176.600 -0.168 0.000 1.048 125 K CA 1.705 57.787 56.287 -0.340 0.000 0.927 125 K CB -0.108 32.117 32.500 -0.458 0.000 0.712 125 K HN 0.308 nan 8.250 nan 0.000 0.441 126 Q N 0.288 120.014 119.800 -0.124 0.000 2.167 126 Q HA -0.163 4.202 4.340 0.041 0.000 0.202 126 Q C 1.656 177.632 176.000 -0.040 0.000 0.970 126 Q CA 1.427 57.191 55.803 -0.065 0.000 0.855 126 Q CB 0.188 28.899 28.738 -0.045 0.000 0.911 126 Q HN 0.388 nan 8.270 nan 0.000 0.438 127 E N 0.198 120.369 120.200 -0.047 0.000 2.051 127 E HA -0.184 4.190 4.350 0.041 0.000 0.192 127 E C 2.103 178.701 176.600 -0.004 0.000 0.991 127 E CA 1.023 57.410 56.400 -0.022 0.000 0.799 127 E CB -0.083 29.601 29.700 -0.027 0.000 0.748 127 E HN 0.413 nan 8.360 nan 0.000 0.449 128 L N 0.892 122.102 121.223 -0.022 0.000 2.141 128 L HA -0.174 4.191 4.340 0.041 0.000 0.209 128 L C 2.300 179.203 176.870 0.054 0.000 1.094 128 L CA 1.126 55.973 54.840 0.012 0.000 0.763 128 L CB -0.372 41.675 42.059 -0.021 0.000 0.908 128 L HN 0.138 nan 8.230 nan 0.000 0.437 129 E N 0.191 120.399 120.200 0.014 0.000 2.106 129 E HA -0.185 4.189 4.350 0.041 0.000 0.192 129 E C 2.310 178.973 176.600 0.105 0.000 0.984 129 E CA 1.059 57.481 56.400 0.036 0.000 0.806 129 E CB -0.097 29.590 29.700 -0.022 0.000 0.750 129 E HN 0.482 nan 8.360 nan 0.000 0.458 130 A N 1.329 124.193 122.820 0.072 0.000 1.933 130 A HA -0.230 4.115 4.320 0.041 0.000 0.218 130 A C 1.867 179.518 177.584 0.110 0.000 1.175 130 A CA 1.399 53.485 52.037 0.081 0.000 0.628 130 A CB -0.333 18.694 19.000 0.044 0.000 0.814 130 A HN 0.158 nan 8.150 nan 0.000 0.444 131 E N -1.957 118.308 120.200 0.109 0.000 2.152 131 E HA -0.159 4.216 4.350 0.041 0.000 0.192 131 E C 1.764 178.464 176.600 0.167 0.000 0.983 131 E CA 1.124 57.590 56.400 0.109 0.000 0.818 131 E CB -0.232 29.517 29.700 0.082 0.000 0.758 131 E HN 0.794 nan 8.360 nan 0.000 0.467 132 Y N 1.276 121.638 120.300 0.103 0.000 2.163 132 Y HA -0.150 4.423 4.550 0.039 0.000 0.288 132 Y C 1.915 177.967 175.900 0.253 0.000 1.136 132 Y CA 1.291 59.494 58.100 0.171 0.000 1.147 132 Y CB -0.090 38.414 38.460 0.074 0.000 0.987 132 Y HN -0.069 nan 8.280 nan 0.000 0.509 133 L N -0.424 121.052 121.223 0.422 0.000 2.079 133 L HA -0.248 4.117 4.340 0.041 0.000 0.210 133 L C 2.713 179.727 176.870 0.240 0.000 1.081 133 L CA 1.161 56.212 54.840 0.352 0.000 0.752 133 L CB -0.972 41.218 42.059 0.218 0.000 0.896 133 L HN 0.331 nan 8.230 nan 0.000 0.433 134 A N -0.312 122.607 122.820 0.163 0.000 1.898 134 A HA -0.128 4.217 4.320 0.041 0.000 0.216 134 A C 2.343 179.982 177.584 0.091 0.000 1.181 134 A CA 1.578 53.677 52.037 0.103 0.000 0.620 134 A CB -0.756 18.284 19.000 0.067 0.000 0.819 134 A HN 0.179 nan 8.150 nan 0.000 0.442 135 V N -0.969 118.987 119.914 0.071 0.000 2.332 135 V HA -0.233 3.912 4.120 0.041 0.000 0.248 135 V C 2.293 178.423 176.094 0.060 0.000 1.055 135 V CA 2.104 64.383 62.300 -0.036 0.000 1.038 135 V CB -0.908 30.801 31.823 -0.190 0.000 0.651 135 V HN 0.596 nan 8.190 nan 0.000 0.450 136 F N 1.223 121.215 119.950 0.070 0.000 2.113 136 F HA -0.119 4.444 4.527 0.059 0.000 0.297 136 F C 2.452 178.323 175.800 0.117 0.000 1.103 136 F CA 1.997 60.107 58.000 0.184 0.000 1.248 136 F CB -0.647 38.509 39.000 0.261 0.000 0.999 136 F HN 0.093 nan 8.300 nan 0.000 0.475 137 K N 0.525 121.065 120.400 0.233 0.000 2.063 137 K HA -0.257 4.087 4.320 0.041 0.000 0.208 137 K C 2.310 178.981 176.600 0.117 0.000 1.048 137 K CA 1.750 58.098 56.287 0.101 0.000 0.928 137 K CB -0.245 32.290 32.500 0.058 0.000 0.713 137 K HN 0.219 nan 8.250 nan 0.000 0.442 138 K N -0.147 120.313 120.400 0.100 0.000 2.057 138 K HA -0.128 4.216 4.320 0.041 0.000 0.207 138 K C 2.101 178.752 176.600 0.086 0.000 1.049 138 K CA 1.835 58.158 56.287 0.060 0.000 0.931 138 K CB -0.253 32.253 32.500 0.011 0.000 0.714 138 K HN 0.096 nan 8.250 nan 0.000 0.440 139 T N -0.125 114.502 114.554 0.121 0.000 2.867 139 T HA -0.066 4.309 4.350 0.041 0.000 0.268 139 T C 1.693 176.604 174.700 0.352 0.000 1.057 139 T CA 1.160 63.380 62.100 0.200 0.000 1.136 139 T CB -0.057 68.890 68.868 0.131 0.000 0.874 139 T HN 0.053 nan 8.240 nan 0.000 0.466 140 V N 1.148 121.279 119.914 0.363 0.000 2.237 140 V HA -0.147 3.998 4.120 0.041 0.000 0.245 140 V C 2.820 179.031 176.094 0.194 0.000 1.046 140 V CA 2.265 64.773 62.300 0.347 0.000 1.007 140 V CB -0.960 31.027 31.823 0.273 0.000 0.638 140 V HN 0.455 nan 8.190 nan 0.000 0.445 141 S N 0.125 115.910 115.700 0.141 0.000 2.387 141 S HA -0.221 4.274 4.470 0.041 0.000 0.230 141 S C 2.196 176.844 174.600 0.081 0.000 1.035 141 S CA 1.800 60.058 58.200 0.097 0.000 1.014 141 S CB -0.360 62.880 63.200 0.067 0.000 0.836 141 S HN 0.610 nan 8.310 nan 0.000 0.466 142 S N 0.812 116.551 115.700 0.064 0.000 2.348 142 S HA -0.124 4.370 4.470 0.041 0.000 0.221 142 S C 1.689 176.255 174.600 -0.057 0.000 1.033 142 S CA 1.352 59.545 58.200 -0.011 0.000 1.010 142 S CB -0.522 62.634 63.200 -0.074 0.000 0.891 142 S HN 0.573 nan 8.310 nan 0.000 0.442 143 H N 1.044 120.008 119.070 -0.178 0.000 2.353 143 H HA -0.072 4.505 4.556 0.035 0.000 0.298 143 H C 2.260 177.633 175.328 0.076 0.000 1.103 143 H CA 1.784 57.632 56.048 -0.333 0.000 1.293 143 H CB -0.145 28.967 29.762 -1.084 0.000 1.372 143 H HN 0.509 nan 8.280 nan 0.000 0.501 144 E N 0.224 120.533 120.200 0.183 0.000 2.047 144 E HA -0.135 4.240 4.350 0.041 0.000 0.191 144 E C 2.193 178.902 176.600 0.183 0.000 0.987 144 E CA 1.147 57.676 56.400 0.215 0.000 0.799 144 E CB 0.026 29.823 29.700 0.162 0.000 0.752 144 E HN 0.215 nan 8.360 nan 0.000 0.449 145 V N 1.188 121.182 119.914 0.135 0.000 2.332 145 V HA -0.260 3.885 4.120 0.041 0.000 0.248 145 V C 2.153 178.327 176.094 0.133 0.000 1.055 145 V CA 2.035 64.397 62.300 0.103 0.000 1.038 145 V CB -0.744 31.121 31.823 0.071 0.000 0.651 145 V HN 0.391 nan 8.190 nan 0.000 0.450 146 F N 0.539 120.493 119.950 0.007 0.000 2.091 146 F HA -0.226 4.322 4.527 0.036 0.000 0.299 146 F C 2.024 177.838 175.800 0.023 0.000 1.103 146 F CA 1.861 59.860 58.000 -0.003 0.000 1.228 146 F CB -0.355 38.635 39.000 -0.018 0.000 0.984 146 F HN 0.053 nan 8.300 nan 0.000 0.477 147 L N -0.262 120.974 121.223 0.021 0.000 2.093 147 L HA -0.200 4.164 4.340 0.041 0.000 0.208 147 L C 2.523 179.388 176.870 -0.009 0.000 1.085 147 L CA 1.397 56.218 54.840 -0.032 0.000 0.755 147 L CB -0.883 41.332 42.059 0.261 0.000 0.904 147 L HN 0.231 nan 8.230 nan 0.000 0.435 148 Q N -0.216 119.605 119.800 0.035 0.000 2.119 148 Q HA -0.163 4.202 4.340 0.041 0.000 0.201 148 Q C 2.352 178.335 176.000 -0.030 0.000 0.972 148 Q CA 1.170 56.989 55.803 0.027 0.000 0.847 148 Q CB -0.041 28.721 28.738 0.040 0.000 0.903 148 Q HN 0.426 nan 8.270 nan 0.000 0.433 149 R N 0.355 120.814 120.500 -0.068 0.000 2.081 149 R HA -0.117 4.248 4.340 0.041 0.000 0.235 149 R C 2.280 178.474 176.300 -0.175 0.000 1.131 149 R CA 1.117 57.163 56.100 -0.091 0.000 0.960 149 R CB -0.328 29.933 30.300 -0.065 0.000 0.856 149 R HN 0.234 nan 8.270 nan 0.000 0.436 150 L N 0.530 121.528 121.223 -0.375 0.000 2.046 150 L HA -0.189 4.176 4.340 0.041 0.000 0.208 150 L C 2.655 179.317 176.870 -0.347 0.000 1.077 150 L CA 1.602 56.083 54.840 -0.597 0.000 0.747 150 L CB -0.615 40.693 42.059 -1.252 0.000 0.896 150 L HN 0.320 nan 8.230 nan 0.000 0.432 151 S N -0.839 114.800 115.700 -0.101 0.000 2.419 151 S HA -0.154 4.341 4.470 0.041 0.000 0.233 151 S C 1.965 176.612 174.600 0.079 0.000 1.016 151 S CA 1.158 59.446 58.200 0.148 0.000 0.974 151 S CB -0.466 62.849 63.200 0.192 0.000 0.786 151 S HN 0.527 nan 8.310 nan 0.000 0.492 152 S N -0.131 115.577 115.700 0.014 0.000 2.548 152 S HA 0.122 4.616 4.470 0.041 0.000 0.215 152 S C 0.575 175.161 174.600 -0.024 0.000 0.976 152 S CA -0.509 57.691 58.200 -0.000 0.000 0.908 152 S CB -0.659 62.530 63.200 -0.018 0.000 0.781 152 S HN 0.675 nan 8.310 nan 0.000 0.519 153 H N 3.669 122.683 119.070 -0.094 0.000 2.690 153 H HA 0.274 4.854 4.556 0.039 0.000 0.314 153 H C -1.895 173.385 175.328 -0.080 0.000 1.069 153 H CA -1.562 54.418 56.048 -0.114 0.000 1.436 153 H CB 1.821 31.467 29.762 -0.194 0.000 1.462 153 H HN 0.094 nan 8.280 nan 0.000 0.511 154 P HA -0.096 nan 4.420 nan 0.000 0.226 154 P C 1.070 178.428 177.300 0.095 0.000 1.153 154 P CA 0.517 63.606 63.100 -0.019 0.000 0.777 154 P CB 0.843 32.488 31.700 -0.092 0.000 0.794 155 V N -0.283 119.794 119.914 0.272 0.000 2.627 155 V HA -0.010 4.134 4.120 0.041 0.000 0.239 155 V C 2.667 178.724 176.094 -0.063 0.000 1.077 155 V CA 0.715 63.075 62.300 0.100 0.000 1.103 155 V CB -0.953 30.880 31.823 0.017 0.000 0.802 155 V HN -0.070 nan 8.190 nan 0.000 0.482 156 L N 1.397 122.477 121.223 -0.239 0.000 2.131 156 L HA -0.122 4.242 4.340 0.041 0.000 0.210 156 L C 2.639 179.398 176.870 -0.186 0.000 1.092 156 L CA 1.708 56.270 54.840 -0.463 0.000 0.759 156 L CB -0.772 40.841 42.059 -0.743 0.000 0.903 156 L HN 0.547 nan 8.230 nan 0.000 0.435 157 S N -0.383 115.320 115.700 0.005 0.000 2.469 157 S HA -0.161 4.333 4.470 0.041 0.000 0.238 157 S C 1.688 176.585 174.600 0.494 0.000 0.998 157 S CA 0.822 59.192 58.200 0.283 0.000 0.957 157 S CB -0.262 63.105 63.200 0.278 0.000 0.764 157 S HN 0.463 nan 8.310 nan 0.000 0.514 158 K N 0.935 121.491 120.400 0.259 0.000 2.374 158 K HA 0.177 4.521 4.320 0.041 0.000 0.196 158 K C -0.050 176.539 176.600 -0.018 0.000 1.023 158 K CA 0.116 56.496 56.287 0.155 0.000 1.103 158 K CB -0.029 32.510 32.500 0.065 0.000 0.848 158 K HN 0.483 nan 8.250 nan 0.000 0.528 159 D N 1.285 121.766 120.400 0.135 0.000 2.425 159 D HA -0.030 4.634 4.640 0.041 0.000 0.247 159 D C 1.262 177.601 176.300 0.064 0.000 1.147 159 D CA -0.036 54.033 54.000 0.116 0.000 0.879 159 D CB 0.862 41.762 40.800 0.165 0.000 1.179 159 D HN -0.131 nan 8.370 nan 0.000 0.456 160 R N 3.336 123.819 120.500 -0.029 0.000 2.105 160 R HA -0.158 4.207 4.340 0.041 0.000 0.239 160 R C 0.988 177.368 176.300 0.133 0.000 1.135 160 R CA 1.113 57.183 56.100 -0.049 0.000 0.967 160 R CB -0.162 30.110 30.300 -0.048 0.000 0.861 160 R HN 0.622 nan 8.270 nan 0.000 0.442 161 N N 0.138 118.944 118.700 0.176 0.000 2.188 161 N HA -0.176 4.588 4.740 0.041 0.000 0.184 161 N C 1.612 177.374 175.510 0.421 0.000 1.018 161 N CA 0.935 54.156 53.050 0.285 0.000 0.858 161 N CB -0.452 38.070 38.487 0.059 0.000 0.989 161 N HN 0.149 nan 8.380 nan 0.000 0.426 162 F N 2.453 122.512 119.950 0.183 0.000 2.134 162 F HA -0.140 4.407 4.527 0.034 0.000 0.299 162 F C 2.302 178.358 175.800 0.426 0.000 1.097 162 F CA 1.489 59.630 58.000 0.235 0.000 1.264 162 F CB -0.695 38.392 39.000 0.146 0.000 1.001 162 F HN 0.163 nan 8.300 nan 0.000 0.479 163 H N -1.167 117.995 119.070 0.152 0.000 2.319 163 H HA -0.150 4.433 4.556 0.045 0.000 0.299 163 H C 2.418 177.826 175.328 0.135 0.000 1.092 163 H CA 1.631 57.703 56.048 0.041 0.000 1.302 163 H CB -0.416 29.256 29.762 -0.149 0.000 1.373 163 H HN 0.188 nan 8.280 nan 0.000 0.497 164 V N 1.048 121.149 119.914 0.311 0.000 2.343 164 V HA -0.271 3.873 4.120 0.041 0.000 0.247 164 V C 2.230 178.518 176.094 0.323 0.000 1.051 164 V CA 1.857 64.308 62.300 0.252 0.000 1.036 164 V CB -0.760 31.197 31.823 0.223 0.000 0.654 164 V HN 0.295 nan 8.190 nan 0.000 0.451 165 F N 0.213 120.346 119.950 0.306 0.000 2.120 165 F HA -0.220 4.326 4.527 0.033 0.000 0.300 165 F C 2.010 177.897 175.800 0.145 0.000 1.095 165 F CA 1.783 59.949 58.000 0.276 0.000 1.249 165 F CB -0.091 39.126 39.000 0.362 0.000 0.995 165 F HN 0.047 nan 8.300 nan 0.000 0.480 166 L N -0.611 120.780 121.223 0.280 0.000 2.179 166 L HA -0.082 4.282 4.340 0.041 0.000 0.208 166 L C 1.970 179.016 176.870 0.292 0.000 1.096 166 L CA 1.315 56.285 54.840 0.215 0.000 0.779 166 L CB -0.432 41.717 42.059 0.150 0.000 0.922 166 L HN 0.177 nan 8.230 nan 0.000 0.443 167 E N -1.580 118.727 120.200 0.178 0.000 2.399 167 E HA -0.017 4.358 4.350 0.041 0.000 0.205 167 E C -0.136 176.485 176.600 0.036 0.000 0.906 167 E CA -0.210 56.167 56.400 -0.038 0.000 0.998 167 E CB 0.422 30.014 29.700 -0.181 0.000 1.002 167 E HN 0.161 nan 8.360 nan 0.000 0.501 168 Y N 2.610 122.880 120.300 -0.050 0.000 2.539 168 Y HA 0.082 4.656 4.550 0.040 0.000 0.352 168 Y C -0.197 175.666 175.900 -0.061 0.000 1.004 168 Y CA -0.997 57.067 58.100 -0.059 0.000 1.278 168 Y CB 0.350 38.780 38.460 -0.050 0.000 1.136 168 Y HN -0.205 nan 8.280 nan 0.000 0.528 169 D N 5.195 125.415 120.400 -0.300 0.000 2.994 169 D HA 0.127 4.792 4.640 0.041 0.000 0.240 169 D C -0.686 175.337 176.300 -0.463 0.000 1.195 169 D CA 0.297 54.121 54.000 -0.294 0.000 0.957 169 D CB -0.144 40.578 40.800 -0.130 0.000 1.105 169 D HN 0.533 nan 8.370 nan 0.000 0.477 170 Q N -0.027 119.354 119.800 -0.699 0.000 2.544 170 Q HA 0.202 4.567 4.340 0.041 0.000 0.291 170 Q C -0.994 174.809 176.000 -0.328 0.000 1.068 170 Q CA -0.749 54.717 55.803 -0.562 0.000 0.785 170 Q CB 1.340 29.584 28.738 -0.823 0.000 1.481 170 Q HN 0.145 nan 8.270 nan 0.000 0.430 171 D N 1.670 121.963 120.400 -0.179 0.000 2.359 171 D HA 0.110 4.775 4.640 0.041 0.000 0.250 171 D C 1.071 177.334 176.300 -0.061 0.000 1.264 171 D CA 0.130 54.077 54.000 -0.089 0.000 0.911 171 D CB 0.429 41.200 40.800 -0.048 0.000 1.056 171 D HN 0.458 nan 8.370 nan 0.000 0.499 172 L N 2.725 123.909 121.223 -0.065 0.000 2.129 172 L HA -0.251 4.114 4.340 0.041 0.000 0.212 172 L C 2.443 179.254 176.870 -0.097 0.000 1.087 172 L CA 1.271 56.052 54.840 -0.098 0.000 0.757 172 L CB -0.574 41.365 42.059 -0.200 0.000 0.896 172 L HN 0.388 nan 8.230 nan 0.000 0.434 173 S N -0.338 115.341 115.700 -0.035 0.000 2.357 173 S HA -0.057 4.438 4.470 0.041 0.000 0.221 173 S C 1.107 175.702 174.600 -0.008 0.000 1.031 173 S CA 0.569 58.766 58.200 -0.007 0.000 0.982 173 S CB -1.041 62.186 63.200 0.045 0.000 0.853 173 S HN 0.266 nan 8.310 nan 0.000 0.458 174 V N 0.000 119.911 119.914 -0.004 0.000 2.409 174 V HA 0.000 4.145 4.120 0.041 0.000 0.244 174 V CA 0.000 62.301 62.300 0.001 0.000 1.235 174 V CB 0.000 31.825 31.823 0.004 0.000 1.184 174 V HN 0.000 nan 8.190 nan 0.000 0.556