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 1rqc_1_B DATA FIRST_RESID 66 DATA SEQUENCE KIVKYPDPIL RRRSEEVTNF DDNLKRVVRK XFDIXYESKG IGLSAPQVNI DATA SEQUENCE SKRIIVWNAL YEKRKEENER IFINPSIVEQ SLVKLKLIEG CLSFPGIEGK DATA SEQUENCE VERPSIVSIS YYDINGYKHL KILKGIHSRI FQHEFDHLNG TLFIDKXTQV DATA SEQUENCE DKKKVRPKLN ELIRDYKATH SEEPLEHH 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 66 K HA 0.000 nan 4.320 nan 0.000 0.191 66 K C 0.000 176.582 176.600 -0.030 0.000 0.988 66 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 66 K CB 0.000 32.491 32.500 -0.016 0.000 1.064 67 I N 4.032 124.583 120.570 -0.032 0.000 2.754 67 I HA 0.242 4.412 4.170 -0.000 0.000 0.285 67 I C 0.152 176.239 176.117 -0.050 0.000 1.166 67 I CA 0.233 61.504 61.300 -0.048 0.000 1.417 67 I CB 0.697 38.672 38.000 -0.043 0.000 1.382 67 I HN 0.411 nan 8.210 nan 0.000 0.588 68 V N 4.831 124.704 119.914 -0.069 0.000 3.019 68 V HA 0.697 4.817 4.120 -0.000 0.000 0.317 68 V C -0.786 175.250 176.094 -0.098 0.000 1.094 68 V CA -0.777 61.482 62.300 -0.068 0.000 1.000 68 V CB 1.981 33.763 31.823 -0.068 0.000 1.060 68 V HN 0.733 nan 8.190 nan 0.000 0.443 69 K N 1.946 122.279 120.400 -0.112 0.000 2.426 69 K HA 0.418 4.738 4.320 -0.000 0.000 0.251 69 K C -1.544 174.900 176.600 -0.260 0.000 0.941 69 K CA -0.797 55.384 56.287 -0.177 0.000 0.808 69 K CB 2.375 34.803 32.500 -0.120 0.000 1.265 69 K HN 0.835 nan 8.250 nan 0.000 0.432 70 Y N 4.105 124.071 120.300 -0.557 0.000 2.811 70 Y HA -0.014 4.536 4.550 -0.000 0.000 0.334 70 Y C -1.910 173.744 175.900 -0.411 0.000 1.247 70 Y CA -0.682 57.095 58.100 -0.539 0.000 1.526 70 Y CB 0.613 38.548 38.460 -0.874 0.000 1.284 70 Y HN 0.367 nan 8.280 nan 0.000 0.586 71 P HA 0.072 nan 4.420 nan 0.000 0.253 71 P C -0.911 175.864 177.300 -0.874 0.000 1.863 71 P CA -0.299 62.156 63.100 -1.076 0.000 1.145 71 P CB 0.044 30.988 31.700 -1.260 0.000 1.666 72 D N 2.845 122.783 120.400 -0.769 0.000 2.586 72 D HA -0.053 4.587 4.640 -0.000 0.000 0.234 72 D C -1.085 175.046 176.300 -0.282 0.000 1.132 72 D CA -0.756 52.942 54.000 -0.504 0.000 0.860 72 D CB 1.119 41.789 40.800 -0.217 0.000 1.159 72 D HN 0.147 nan 8.370 nan 0.000 0.490 73 P HA -0.049 nan 4.420 nan 0.000 0.237 73 P C 1.607 178.873 177.300 -0.057 0.000 1.178 73 P CA 0.075 63.111 63.100 -0.107 0.000 0.766 73 P CB 0.237 31.899 31.700 -0.062 0.000 0.876 74 I N -0.537 120.001 120.570 -0.053 0.000 2.454 74 I HA -0.187 3.983 4.170 -0.000 0.000 0.254 74 I C 1.696 177.796 176.117 -0.029 0.000 1.156 74 I CA 1.196 62.475 61.300 -0.035 0.000 1.433 74 I CB -0.508 37.472 38.000 -0.033 0.000 1.082 74 I HN -0.192 nan 8.210 nan 0.000 0.432 75 L N 0.285 121.490 121.223 -0.030 0.000 2.551 75 L HA 0.020 4.360 4.340 -0.000 0.000 0.228 75 L C 1.910 178.799 176.870 0.031 0.000 1.153 75 L CA 1.198 56.048 54.840 0.015 0.000 0.851 75 L CB -0.916 41.164 42.059 0.035 0.000 0.959 75 L HN 0.182 nan 8.230 nan 0.000 0.451 76 R N -1.245 119.256 120.500 0.002 0.000 2.397 76 R HA 0.223 4.563 4.340 -0.000 0.000 0.241 76 R C 0.637 176.928 176.300 -0.015 0.000 0.914 76 R CA -0.029 56.071 56.100 -0.001 0.000 1.071 76 R CB 0.087 30.386 30.300 -0.002 0.000 1.116 76 R HN 0.228 nan 8.270 nan 0.000 0.524 77 R N 0.979 121.469 120.500 -0.018 0.000 2.560 77 R HA 0.212 4.551 4.340 -0.000 0.000 0.270 77 R C 0.152 176.434 176.300 -0.030 0.000 1.074 77 R CA -0.338 55.749 56.100 -0.022 0.000 1.140 77 R CB 0.880 31.168 30.300 -0.019 0.000 1.073 77 R HN -0.147 nan 8.270 nan 0.000 0.527 78 R N 1.374 121.855 120.500 -0.031 0.000 2.210 78 R HA 0.129 4.468 4.340 -0.000 0.000 0.338 78 R C -0.614 175.666 176.300 -0.034 0.000 1.062 78 R CA -0.072 56.003 56.100 -0.041 0.000 0.902 78 R CB 0.753 31.032 30.300 -0.035 0.000 1.050 78 R HN 0.565 nan 8.270 nan 0.000 0.461 79 S N 2.736 118.411 115.700 -0.041 0.000 2.569 79 S HA 0.016 4.486 4.470 -0.000 0.000 0.274 79 S C -0.120 174.468 174.600 -0.019 0.000 1.353 79 S CA -0.103 58.078 58.200 -0.031 0.000 1.023 79 S CB 0.652 63.831 63.200 -0.034 0.000 0.876 79 S HN 0.564 nan 8.310 nan 0.000 0.540 80 E N 0.776 120.965 120.200 -0.018 0.000 2.222 80 E HA 0.258 4.608 4.350 -0.000 0.000 0.267 80 E C -0.873 175.719 176.600 -0.012 0.000 0.963 80 E CA -0.721 55.672 56.400 -0.012 0.000 0.837 80 E CB 0.931 30.619 29.700 -0.020 0.000 1.183 80 E HN 0.481 nan 8.360 nan 0.000 0.403 81 E N 0.831 121.029 120.200 -0.004 0.000 2.324 81 E HA 0.068 4.417 4.350 -0.000 0.000 0.271 81 E C -0.782 175.767 176.600 -0.084 0.000 1.028 81 E CA -0.140 56.252 56.400 -0.013 0.000 0.890 81 E CB 0.734 30.440 29.700 0.010 0.000 1.004 81 E HN 0.125 nan 8.360 nan 0.000 0.431 82 V N 3.822 123.643 119.914 -0.154 0.000 2.584 82 V HA -0.092 4.028 4.120 -0.000 0.000 0.303 82 V C 1.494 177.354 176.094 -0.390 0.000 1.035 82 V CA 1.311 63.416 62.300 -0.325 0.000 1.172 82 V CB 0.348 31.865 31.823 -0.509 0.000 0.896 82 V HN 0.999 nan 8.190 nan 0.000 0.486 83 T N 0.317 114.701 114.554 -0.283 0.000 2.978 83 T HA 0.089 4.439 4.350 -0.000 0.000 0.248 83 T C 0.653 175.287 174.700 -0.110 0.000 1.018 83 T CA -0.183 61.837 62.100 -0.133 0.000 1.026 83 T CB 0.093 68.945 68.868 -0.027 0.000 1.032 83 T HN 0.540 nan 8.240 nan 0.000 0.485 84 N N 2.149 120.729 118.700 -0.200 0.000 2.521 84 N HA 0.272 5.012 4.740 -0.000 0.000 0.236 84 N C -1.528 173.867 175.510 -0.193 0.000 1.067 84 N CA -0.228 52.764 53.050 -0.096 0.000 0.939 84 N CB 0.361 38.810 38.487 -0.064 0.000 1.201 84 N HN 0.301 nan 8.380 nan 0.000 0.511 85 F N 2.354 122.263 119.950 -0.069 0.000 2.423 85 F HA 0.151 4.678 4.527 -0.000 0.000 0.356 85 F C 0.967 176.729 175.800 -0.062 0.000 1.170 85 F CA -0.661 57.295 58.000 -0.073 0.000 1.163 85 F CB 0.097 39.031 39.000 -0.110 0.000 1.318 85 F HN 0.446 nan 8.300 nan 0.000 0.569 86 D N -0.494 119.943 120.400 0.062 0.000 3.798 86 D HA 0.232 4.871 4.640 -0.000 0.000 0.296 86 D C 0.063 176.377 176.300 0.024 0.000 1.489 86 D CA -0.414 53.610 54.000 0.039 0.000 0.988 86 D CB 0.293 41.104 40.800 0.019 0.000 1.360 86 D HN 0.154 nan 8.370 nan 0.000 0.641 87 D N -1.048 119.361 120.400 0.014 0.000 2.259 87 D HA 0.032 4.672 4.640 -0.000 0.000 0.216 87 D C 1.499 177.804 176.300 0.008 0.000 0.961 87 D CA 0.784 54.792 54.000 0.014 0.000 0.878 87 D CB -0.478 40.330 40.800 0.013 0.000 1.009 87 D HN 0.452 nan 8.370 nan 0.000 0.490 88 N N 1.163 119.862 118.700 -0.002 0.000 2.104 88 N HA -0.202 4.538 4.740 -0.000 0.000 0.190 88 N C 1.820 177.321 175.510 -0.014 0.000 1.024 88 N CA 0.850 53.895 53.050 -0.008 0.000 0.853 88 N CB -0.356 38.121 38.487 -0.016 0.000 1.008 88 N HN 0.177 nan 8.380 nan 0.000 0.424 89 L N 0.277 121.485 121.223 -0.026 0.000 2.042 89 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 89 L C 2.482 179.351 176.870 -0.002 0.000 1.076 89 L CA 1.416 56.234 54.840 -0.037 0.000 0.749 89 L CB -0.367 41.650 42.059 -0.070 0.000 0.893 89 L HN 0.330 nan 8.230 nan 0.000 0.432 90 K N -0.487 119.923 120.400 0.017 0.000 2.103 90 K HA -0.255 4.065 4.320 -0.000 0.000 0.207 90 K C 2.237 178.866 176.600 0.049 0.000 1.048 90 K CA 1.544 57.855 56.287 0.040 0.000 0.930 90 K CB -0.003 32.519 32.500 0.038 0.000 0.716 90 K HN 0.273 nan 8.250 nan 0.000 0.444 91 R N 0.062 120.582 120.500 0.033 0.000 2.057 91 R HA -0.087 4.253 4.340 -0.000 0.000 0.229 91 R C 2.248 178.569 176.300 0.035 0.000 1.136 91 R CA 1.131 57.252 56.100 0.036 0.000 0.952 91 R CB -0.310 30.003 30.300 0.022 0.000 0.848 91 R HN -0.041 nan 8.270 nan 0.000 0.430 92 V N 0.244 120.166 119.914 0.012 0.000 2.236 92 V HA -0.356 3.764 4.120 -0.000 0.000 0.255 92 V C 2.252 178.348 176.094 0.004 0.000 1.068 92 V CA 2.243 64.541 62.300 -0.004 0.000 1.044 92 V CB -0.614 31.194 31.823 -0.026 0.000 0.653 92 V HN 0.220 nan 8.190 nan 0.000 0.448 93 V N -0.671 119.256 119.914 0.020 0.000 2.407 93 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 93 V C 2.600 178.779 176.094 0.142 0.000 1.055 93 V CA 2.490 64.809 62.300 0.031 0.000 1.049 93 V CB -0.668 31.208 31.823 0.090 0.000 0.662 93 V HN 0.490 nan 8.190 nan 0.000 0.455 94 R N 0.240 120.847 120.500 0.180 0.000 2.066 94 R HA -0.054 4.286 4.340 -0.000 0.000 0.232 94 R C 1.460 177.875 176.300 0.192 0.000 1.131 94 R CA 1.018 57.265 56.100 0.245 0.000 0.955 94 R CB -0.207 30.187 30.300 0.156 0.000 0.851 94 R HN 0.222 nan 8.270 nan 0.000 0.432 98 D N 1.984 122.587 120.400 0.339 0.000 2.103 98 D HA -0.112 4.528 4.640 -0.000 0.000 0.190 98 D C 1.229 177.653 176.300 0.207 0.000 0.997 98 D CA 1.679 55.870 54.000 0.318 0.000 0.833 98 D CB -0.291 40.627 40.800 0.196 0.000 0.961 98 D HN 0.147 nan 8.370 nan 0.000 0.447 102 E N 0.649 120.996 120.200 0.245 0.000 2.268 102 E HA -0.066 4.283 4.350 -0.000 0.000 0.195 102 E C 0.771 177.439 176.600 0.113 0.000 0.995 102 E CA 1.345 57.838 56.400 0.154 0.000 0.836 102 E CB -0.001 29.768 29.700 0.115 0.000 0.763 102 E HN 0.255 nan 8.360 nan 0.000 0.491 103 S N 0.300 116.056 115.700 0.093 0.000 2.597 103 S HA 0.099 4.569 4.470 -0.000 0.000 0.224 103 S C 0.066 174.714 174.600 0.080 0.000 0.955 103 S CA -0.150 58.087 58.200 0.061 0.000 0.933 103 S CB 0.311 63.521 63.200 0.017 0.000 0.788 103 S HN 0.163 nan 8.310 nan 0.000 0.488 104 K N 0.869 121.363 120.400 0.156 0.000 3.096 104 K HA -0.134 4.185 4.320 -0.000 0.000 0.266 104 K C 0.240 176.950 176.600 0.183 0.000 1.043 104 K CA 0.556 57.007 56.287 0.274 0.000 0.758 104 K CB -1.878 30.753 32.500 0.218 0.000 1.260 104 K HN 0.537 nan 8.250 nan 0.000 0.481 105 G N 0.210 108.973 108.800 -0.063 0.000 2.420 105 G HA2 0.561 4.521 3.960 -0.000 0.000 0.331 105 G HA3 0.561 4.521 3.960 -0.000 0.000 0.331 105 G C 0.642 175.117 174.900 -0.708 0.000 1.168 105 G CA -0.721 44.177 45.100 -0.336 0.000 0.936 105 G HN 0.170 nan 8.290 nan 0.000 0.479 106 I N 0.372 120.499 120.570 -0.737 0.000 2.716 106 I HA 0.282 4.452 4.170 -0.000 0.000 0.259 106 I C 1.045 176.995 176.117 -0.278 0.000 1.172 106 I CA 0.693 61.600 61.300 -0.655 0.000 1.478 106 I CB 0.284 37.972 38.000 -0.520 0.000 1.104 106 I HN 0.524 nan 8.210 nan 0.000 0.439 107 G N 0.525 109.169 108.800 -0.260 0.000 2.696 107 G HA2 0.579 4.539 3.960 -0.000 0.000 0.295 107 G HA3 0.579 4.539 3.960 -0.000 0.000 0.295 107 G C -2.161 172.649 174.900 -0.151 0.000 1.398 107 G CA -0.339 44.683 45.100 -0.131 0.000 0.920 107 G HN -0.018 nan 8.290 nan 0.000 0.492 108 L N 1.102 122.264 121.223 -0.103 0.000 2.526 108 L HA 0.714 5.054 4.340 -0.000 0.000 0.263 108 L C 0.155 176.945 176.870 -0.133 0.000 0.943 108 L CA -0.468 54.275 54.840 -0.162 0.000 0.859 108 L CB 2.287 44.214 42.059 -0.220 0.000 1.313 108 L HN 0.861 nan 8.230 nan 0.000 0.406 109 S N 2.663 118.261 115.700 -0.170 0.000 2.638 109 S HA 0.796 5.266 4.470 -0.000 0.000 0.298 109 S C 0.989 175.499 174.600 -0.149 0.000 1.111 109 S CA -0.058 58.066 58.200 -0.128 0.000 1.027 109 S CB 1.767 64.912 63.200 -0.092 0.000 1.064 109 S HN 0.896 nan 8.310 nan 0.000 0.525 110 A N 1.450 124.210 122.820 -0.101 0.000 1.902 110 A HA 0.153 4.473 4.320 -0.000 0.000 0.217 110 A C -0.609 176.916 177.584 -0.097 0.000 1.181 110 A CA 1.287 53.267 52.037 -0.095 0.000 0.623 110 A CB -2.092 16.867 19.000 -0.068 0.000 0.818 110 A HN 0.729 nan 8.150 nan 0.000 0.443 111 P HA -0.159 nan 4.420 nan 0.000 0.221 111 P C 1.230 178.460 177.300 -0.117 0.000 1.145 111 P CA 1.199 64.248 63.100 -0.084 0.000 0.795 111 P CB -0.105 31.560 31.700 -0.059 0.000 0.775 112 Q N -0.769 118.923 119.800 -0.180 0.000 2.378 112 Q HA -0.008 4.331 4.340 -0.000 0.000 0.205 112 Q C 1.166 177.085 176.000 -0.136 0.000 0.954 112 Q CA 1.013 56.695 55.803 -0.202 0.000 0.901 112 Q CB -0.013 28.540 28.738 -0.308 0.000 0.981 112 Q HN 0.249 nan 8.270 nan 0.000 0.483 113 V N -2.365 117.481 119.914 -0.114 0.000 3.121 113 V HA 0.254 4.374 4.120 -0.000 0.000 0.344 113 V C 0.347 176.402 176.094 -0.064 0.000 1.390 113 V CA -0.018 62.233 62.300 -0.082 0.000 1.177 113 V CB -0.360 31.416 31.823 -0.079 0.000 1.163 113 V HN 0.475 nan 8.190 nan 0.000 0.484 114 N N 0.492 119.152 118.700 -0.067 0.000 2.882 114 N HA -0.163 4.577 4.740 -0.000 0.000 0.249 114 N C -0.425 175.059 175.510 -0.044 0.000 1.079 114 N CA 0.636 53.656 53.050 -0.050 0.000 0.800 114 N CB -0.719 37.746 38.487 -0.038 0.000 1.124 114 N HN 0.704 nan 8.380 nan 0.000 0.557 115 I N 1.237 121.775 120.570 -0.052 0.000 2.355 115 I HA 0.117 4.287 4.170 -0.000 0.000 0.288 115 I C 0.987 177.075 176.117 -0.048 0.000 0.999 115 I CA -0.364 60.907 61.300 -0.047 0.000 1.163 115 I CB 1.677 39.646 38.000 -0.052 0.000 1.316 115 I HN -0.012 nan 8.210 nan 0.000 0.454 116 S N 6.306 121.982 115.700 -0.040 0.000 3.544 116 S HA 0.151 4.621 4.470 -0.000 0.000 0.227 116 S C 0.109 174.686 174.600 -0.037 0.000 1.387 116 S CA -0.141 58.036 58.200 -0.037 0.000 1.182 116 S CB -0.837 62.346 63.200 -0.030 0.000 1.243 116 S HN 0.349 nan 8.310 nan 0.000 0.467 117 K N 1.382 121.757 120.400 -0.042 0.000 2.328 117 K HA 0.344 4.664 4.320 -0.000 0.000 0.246 117 K C -0.204 176.381 176.600 -0.025 0.000 0.955 117 K CA -0.822 55.440 56.287 -0.041 0.000 0.817 117 K CB 1.129 33.594 32.500 -0.058 0.000 1.208 117 K HN 0.203 nan 8.250 nan 0.000 0.432 118 R N 2.320 122.817 120.500 -0.005 0.000 4.154 118 R HA 0.262 4.602 4.340 -0.000 0.000 0.186 118 R C -0.028 176.315 176.300 0.073 0.000 1.750 118 R CA 0.198 56.324 56.100 0.043 0.000 1.431 118 R CB -0.759 29.595 30.300 0.089 0.000 1.383 118 R HN 0.381 nan 8.270 nan 0.000 0.788 119 I N 1.676 122.270 120.570 0.040 0.000 2.569 119 I HA 0.507 4.676 4.170 -0.000 0.000 0.296 119 I C -0.046 176.100 176.117 0.048 0.000 1.028 119 I CA -0.977 60.353 61.300 0.051 0.000 1.082 119 I CB 2.206 40.201 38.000 -0.008 0.000 1.264 119 I HN 0.147 nan 8.210 nan 0.000 0.429 120 I N 5.676 126.310 120.570 0.105 0.000 2.656 120 I HA 0.514 4.684 4.170 -0.000 0.000 0.292 120 I C -1.012 175.199 176.117 0.157 0.000 1.144 120 I CA -0.809 60.569 61.300 0.129 0.000 1.038 120 I CB 2.638 40.758 38.000 0.201 0.000 1.244 120 I HN 0.377 nan 8.210 nan 0.000 0.420 121 V N 2.920 122.874 119.914 0.066 0.000 3.049 121 V HA 0.853 4.972 4.120 -0.000 0.000 0.309 121 V C -1.709 174.504 176.094 0.199 0.000 1.148 121 V CA -0.471 61.815 62.300 -0.023 0.000 0.990 121 V CB 1.912 33.336 31.823 -0.664 0.000 1.039 121 V HN 1.006 nan 8.190 nan 0.000 0.430 122 W N 1.641 123.045 121.300 0.174 0.000 2.937 122 W HA 0.816 5.476 4.660 -0.000 0.000 0.360 122 W C -2.054 174.642 176.519 0.295 0.000 1.215 122 W CA -0.712 56.730 57.345 0.161 0.000 1.183 122 W CB 1.377 30.880 29.460 0.071 0.000 1.458 122 W HN 0.804 nan 8.180 nan 0.000 0.574 123 N N 0.651 119.677 118.700 0.542 0.000 2.549 123 N HA 0.401 5.141 4.740 -0.000 0.000 0.290 123 N C -0.336 175.429 175.510 0.424 0.000 1.122 123 N CA 0.149 53.463 53.050 0.441 0.000 0.885 123 N CB 2.154 40.879 38.487 0.395 0.000 1.455 123 N HN 0.899 nan 8.380 nan 0.000 0.521 124 A N 3.340 126.407 122.820 0.412 0.000 2.252 124 A HA 0.252 4.572 4.320 -0.000 0.000 0.207 124 A C 0.407 178.151 177.584 0.268 0.000 1.194 124 A CA 0.482 52.664 52.037 0.242 0.000 0.809 124 A CB -0.242 18.800 19.000 0.069 0.000 0.814 124 A HN 0.591 nan 8.150 nan 0.000 0.482 125 L N 0.007 121.425 121.223 0.325 0.000 2.472 125 L HA 0.200 4.539 4.340 -0.000 0.000 0.256 125 L C 0.405 177.450 176.870 0.291 0.000 1.560 125 L CA -0.582 54.408 54.840 0.250 0.000 0.805 125 L CB 0.652 42.803 42.059 0.153 0.000 1.017 125 L HN 0.572 nan 8.230 nan 0.000 0.519 126 Y N -1.881 118.520 120.300 0.169 0.000 2.519 126 Y HA 0.133 4.683 4.550 -0.000 0.000 0.287 126 Y C 1.824 177.835 175.900 0.185 0.000 1.128 126 Y CA -0.154 58.100 58.100 0.257 0.000 1.282 126 Y CB -0.398 38.212 38.460 0.250 0.000 1.027 126 Y HN 0.218 nan 8.280 nan 0.000 0.551 127 E N 1.616 121.568 120.200 -0.413 0.000 2.136 127 E HA -0.201 4.149 4.350 -0.000 0.000 0.202 127 E C 0.014 176.547 176.600 -0.111 0.000 1.019 127 E CA 1.595 57.803 56.400 -0.318 0.000 0.819 127 E CB -0.173 29.368 29.700 -0.265 0.000 0.739 127 E HN 0.493 nan 8.360 nan 0.000 0.458 128 K N 0.762 121.134 120.400 -0.046 0.000 2.579 128 K HA 0.228 4.548 4.320 -0.000 0.000 0.225 128 K C -1.083 175.501 176.600 -0.026 0.000 0.992 128 K CA -0.207 56.056 56.287 -0.041 0.000 1.018 128 K CB 1.340 33.820 32.500 -0.034 0.000 1.249 128 K HN -0.045 nan 8.250 nan 0.000 0.489 129 R N 1.908 122.347 120.500 -0.101 0.000 2.486 129 R HA 0.064 4.404 4.340 -0.000 0.000 0.303 129 R C -0.468 175.741 176.300 -0.151 0.000 0.958 129 R CA 0.348 56.318 56.100 -0.217 0.000 1.077 129 R CB -0.042 29.743 30.300 -0.857 0.000 0.921 129 R HN 0.253 nan 8.270 nan 0.000 0.406 130 K N 2.072 122.438 120.400 -0.057 0.000 2.535 130 K HA 0.154 4.474 4.320 -0.000 0.000 0.251 130 K C -0.485 176.076 176.600 -0.065 0.000 0.942 130 K CA -0.814 55.438 56.287 -0.057 0.000 0.798 130 K CB 2.172 34.663 32.500 -0.015 0.000 1.267 130 K HN 0.445 nan 8.250 nan 0.000 0.434 131 E N 1.576 121.721 120.200 -0.091 0.000 2.570 131 E HA -0.148 4.202 4.350 -0.000 0.000 0.263 131 E C 0.308 176.870 176.600 -0.063 0.000 1.390 131 E CA 0.351 56.689 56.400 -0.103 0.000 1.115 131 E CB 0.269 29.918 29.700 -0.085 0.000 0.970 131 E HN 0.665 nan 8.360 nan 0.000 0.545 132 E N -0.387 119.775 120.200 -0.062 0.000 3.405 132 E HA -0.331 4.019 4.350 -0.000 0.000 0.273 132 E C 1.027 177.618 176.600 -0.014 0.000 0.780 132 E CA 1.800 58.177 56.400 -0.037 0.000 0.860 132 E CB -0.878 28.810 29.700 -0.020 0.000 1.442 132 E HN 0.564 nan 8.360 nan 0.000 0.462 133 N N -0.323 118.377 118.700 -0.000 0.000 2.446 133 N HA -0.040 4.700 4.740 -0.000 0.000 0.179 133 N C -0.306 175.240 175.510 0.061 0.000 1.054 133 N CA 0.140 53.224 53.050 0.057 0.000 0.905 133 N CB 0.278 38.812 38.487 0.078 0.000 0.973 133 N HN 0.274 nan 8.380 nan 0.000 0.448 134 E N 0.912 121.099 120.200 -0.022 0.000 2.313 134 E HA 0.231 4.581 4.350 -0.000 0.000 0.272 134 E C -0.414 176.156 176.600 -0.049 0.000 1.038 134 E CA -0.125 56.259 56.400 -0.028 0.000 0.863 134 E CB 1.042 30.531 29.700 -0.353 0.000 1.060 134 E HN 0.128 nan 8.360 nan 0.000 0.402 135 R N 2.494 122.948 120.500 -0.076 0.000 2.621 135 R HA 0.574 4.914 4.340 -0.000 0.000 0.292 135 R C -0.588 175.576 176.300 -0.227 0.000 0.969 135 R CA -0.694 55.204 56.100 -0.336 0.000 0.887 135 R CB 1.227 31.130 30.300 -0.662 0.000 1.180 135 R HN 0.452 nan 8.270 nan 0.000 0.450 136 I N 2.346 122.655 120.570 -0.434 0.000 2.608 136 I HA 0.470 4.640 4.170 -0.000 0.000 0.295 136 I C -1.060 174.711 176.117 -0.578 0.000 1.049 136 I CA -0.887 60.282 61.300 -0.219 0.000 1.063 136 I CB 1.656 39.630 38.000 -0.044 0.000 1.248 136 I HN 0.423 nan 8.210 nan 0.000 0.424 137 F N 6.249 126.200 119.950 0.001 0.000 2.716 137 F HA 0.454 4.981 4.527 -0.000 0.000 0.354 137 F C -0.410 175.536 175.800 0.243 0.000 1.168 137 F CA -0.436 57.615 58.000 0.086 0.000 1.045 137 F CB 1.032 40.021 39.000 -0.019 0.000 1.311 137 F HN 0.100 nan 8.300 nan 0.000 0.477 138 I N 3.487 124.339 120.570 0.471 0.000 2.499 138 I HA 0.277 4.447 4.170 -0.000 0.000 0.296 138 I C 0.413 176.848 176.117 0.530 0.000 0.992 138 I CA -0.529 61.010 61.300 0.399 0.000 1.297 138 I CB 0.501 38.709 38.000 0.347 0.000 1.410 138 I HN 0.459 nan 8.210 nan 0.000 0.507 139 N N 3.328 122.262 118.700 0.390 0.000 2.689 139 N HA -0.153 4.586 4.740 -0.000 0.000 0.263 139 N C -2.408 173.426 175.510 0.540 0.000 0.987 139 N CA 0.310 53.612 53.050 0.421 0.000 0.782 139 N CB -1.324 37.390 38.487 0.379 0.000 0.903 139 N HN 0.375 nan 8.380 nan 0.000 0.547 140 P HA 0.422 nan 4.420 nan 0.000 0.279 140 P C -0.220 177.329 177.300 0.415 0.000 1.276 140 P CA -0.284 63.123 63.100 0.511 0.000 0.801 140 P CB 1.419 33.459 31.700 0.566 0.000 1.127 141 S N -0.849 114.991 115.700 0.232 0.000 2.570 141 S HA 0.593 5.063 4.470 -0.000 0.000 0.270 141 S C -1.158 173.390 174.600 -0.087 0.000 1.149 141 S CA -0.690 57.572 58.200 0.104 0.000 0.837 141 S CB 0.644 63.949 63.200 0.175 0.000 1.124 141 S HN 0.257 nan 8.310 nan 0.000 0.465 142 I N 3.539 124.028 120.570 -0.135 0.000 2.359 142 I HA 0.262 4.432 4.170 -0.000 0.000 0.284 142 I C 1.144 177.246 176.117 -0.026 0.000 1.018 142 I CA -0.397 60.827 61.300 -0.126 0.000 1.173 142 I CB 1.717 39.630 38.000 -0.144 0.000 1.326 142 I HN 0.603 nan 8.210 nan 0.000 0.462 143 V N 3.010 122.908 119.914 -0.026 0.000 2.725 143 V HA 0.291 4.411 4.120 -0.000 0.000 0.247 143 V C 0.672 176.765 176.094 -0.003 0.000 1.058 143 V CA 1.235 63.535 62.300 0.000 0.000 1.080 143 V CB 0.056 31.879 31.823 0.001 0.000 0.713 143 V HN 0.696 nan 8.190 nan 0.000 0.465 144 E N 0.091 120.279 120.200 -0.020 0.000 2.390 144 E HA 0.458 4.808 4.350 -0.000 0.000 0.280 144 E C -1.657 174.928 176.600 -0.024 0.000 0.992 144 E CA -0.459 55.933 56.400 -0.013 0.000 0.790 144 E CB 2.418 32.111 29.700 -0.012 0.000 1.248 144 E HN 0.745 nan 8.360 nan 0.000 0.447 145 Q N -0.574 119.219 119.800 -0.011 0.000 2.423 145 Q HA 0.635 4.975 4.340 -0.000 0.000 0.278 145 Q C -0.286 175.710 176.000 -0.007 0.000 1.097 145 Q CA -1.019 54.777 55.803 -0.012 0.000 0.809 145 Q CB 1.840 30.580 28.738 0.003 0.000 1.391 145 Q HN 0.455 nan 8.270 nan 0.000 0.428 146 S N 0.778 116.473 115.700 -0.008 0.000 2.624 146 S HA 0.251 4.721 4.470 -0.000 0.000 0.263 146 S C 0.632 175.232 174.600 -0.001 0.000 1.287 146 S CA -0.590 57.607 58.200 -0.005 0.000 0.990 146 S CB 0.449 63.646 63.200 -0.006 0.000 0.950 146 S HN 0.716 nan 8.310 nan 0.000 0.561 147 L N 1.131 122.353 121.223 -0.001 0.000 2.084 147 L HA 0.157 4.497 4.340 -0.000 0.000 0.202 147 L C 0.477 177.347 176.870 -0.000 0.000 1.074 147 L CA 0.187 55.027 54.840 0.000 0.000 0.757 147 L CB -0.323 41.736 42.059 0.000 0.000 0.918 147 L HN 0.532 nan 8.230 nan 0.000 0.444 148 V N 2.081 121.995 119.914 -0.001 0.000 2.625 148 V HA -0.136 3.984 4.120 -0.000 0.000 0.305 148 V C 0.197 176.291 176.094 -0.001 0.000 1.055 148 V CA 0.819 63.118 62.300 -0.001 0.000 1.209 148 V CB -0.420 31.403 31.823 -0.001 0.000 0.877 148 V HN 0.262 nan 8.190 nan 0.000 0.489 149 K N 5.118 125.517 120.400 -0.002 0.000 2.306 149 K HA 0.935 5.255 4.320 -0.000 0.000 0.236 149 K C -1.359 175.238 176.600 -0.004 0.000 1.013 149 K CA -0.958 55.327 56.287 -0.003 0.000 0.857 149 K CB 2.031 34.529 32.500 -0.004 0.000 1.214 149 K HN 0.421 nan 8.250 nan 0.000 0.449 150 L N -1.763 119.457 121.223 -0.005 0.000 2.518 150 L HA 0.467 4.806 4.340 -0.000 0.000 0.257 150 L C -1.181 175.684 176.870 -0.008 0.000 0.980 150 L CA -1.084 53.752 54.840 -0.007 0.000 0.837 150 L CB 0.927 42.982 42.059 -0.006 0.000 1.410 150 L HN 0.394 nan 8.230 nan 0.000 0.410 151 K N 2.734 123.128 120.400 -0.010 0.000 2.267 151 K HA 0.713 5.032 4.320 -0.000 0.000 0.282 151 K C -1.079 175.515 176.600 -0.009 0.000 1.078 151 K CA -0.305 55.975 56.287 -0.012 0.000 0.903 151 K CB 0.882 33.372 32.500 -0.017 0.000 1.111 151 K HN 0.524 nan 8.250 nan 0.000 0.475 152 L N 3.521 124.741 121.223 -0.006 0.000 2.319 152 L HA 0.536 4.876 4.340 -0.000 0.000 0.267 152 L C 0.232 177.104 176.870 0.003 0.000 1.011 152 L CA -1.384 53.453 54.840 -0.006 0.000 0.818 152 L CB 1.445 43.495 42.059 -0.014 0.000 1.316 152 L HN 0.420 nan 8.230 nan 0.000 0.432 153 I N 0.962 121.534 120.570 0.004 0.000 2.696 153 I HA 0.149 4.319 4.170 -0.000 0.000 0.284 153 I C 0.098 176.232 176.117 0.027 0.000 1.129 153 I CA 0.367 61.678 61.300 0.019 0.000 1.410 153 I CB 0.670 38.678 38.000 0.012 0.000 1.399 153 I HN 0.611 nan 8.210 nan 0.000 0.579 154 E N 1.983 122.233 120.200 0.083 0.000 2.416 154 E HA 0.739 5.088 4.350 -0.000 0.000 0.273 154 E C -0.691 175.966 176.600 0.094 0.000 0.935 154 E CA -0.807 55.636 56.400 0.073 0.000 0.784 154 E CB 2.493 32.325 29.700 0.220 0.000 1.301 154 E HN 0.733 nan 8.360 nan 0.000 0.454 155 G N -0.325 108.386 108.800 -0.148 0.000 2.766 155 G HA2 0.595 4.555 3.960 -0.000 0.000 0.288 155 G HA3 0.595 4.555 3.960 -0.000 0.000 0.288 155 G C -1.657 172.928 174.900 -0.526 0.000 1.408 155 G CA -0.427 44.558 45.100 -0.191 0.000 0.852 155 G HN 0.568 nan 8.290 nan 0.000 0.487 156 C N 0.425 119.528 119.300 -0.330 0.000 3.006 156 C HA 0.474 4.934 4.460 -0.000 0.000 0.359 156 C C 0.738 175.741 174.990 0.022 0.000 1.103 156 C CA -0.571 58.333 59.018 -0.191 0.000 1.286 156 C CB 0.724 28.358 27.740 -0.177 0.000 1.694 156 C HN 0.631 nan 8.230 nan 0.000 0.511 157 L N 3.673 124.880 121.223 -0.027 0.000 2.456 157 L HA 0.097 4.437 4.340 -0.000 0.000 0.224 157 L C 2.307 179.176 176.870 -0.001 0.000 1.148 157 L CA 1.519 56.345 54.840 -0.024 0.000 0.825 157 L CB -0.562 41.452 42.059 -0.076 0.000 0.937 157 L HN 0.829 nan 8.230 nan 0.000 0.450 158 S N -1.342 114.375 115.700 0.027 0.000 2.603 158 S HA 0.136 4.606 4.470 -0.000 0.000 0.220 158 S C 0.421 174.859 174.600 -0.269 0.000 0.967 158 S CA 0.100 58.239 58.200 -0.101 0.000 0.920 158 S CB -0.197 62.937 63.200 -0.111 0.000 0.773 158 S HN 0.265 nan 8.310 nan 0.000 0.529 159 F N 1.346 121.342 119.950 0.078 0.000 2.577 159 F HA 0.345 4.872 4.527 -0.000 0.000 0.342 159 F C -2.739 173.110 175.800 0.083 0.000 1.479 159 F CA -2.410 55.660 58.000 0.118 0.000 1.110 159 F CB 0.524 39.652 39.000 0.214 0.000 1.306 159 F HN -0.164 nan 8.300 nan 0.000 0.554 160 P HA -0.035 nan 4.420 nan 0.000 0.252 160 P C 0.937 178.314 177.300 0.130 0.000 1.147 160 P CA 1.495 64.659 63.100 0.106 0.000 0.779 160 P CB 0.146 31.885 31.700 0.064 0.000 0.733 161 G N 2.704 111.575 108.800 0.118 0.000 2.198 161 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.260 161 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.260 161 G C 0.030 175.004 174.900 0.123 0.000 1.025 161 G CA -0.331 44.832 45.100 0.104 0.000 0.769 161 G HN 0.484 nan 8.290 nan 0.000 0.507 162 I N 0.291 120.970 120.570 0.182 0.000 2.412 162 I HA 0.570 4.740 4.170 -0.000 0.000 0.296 162 I C 0.241 176.474 176.117 0.194 0.000 0.987 162 I CA -0.522 60.879 61.300 0.169 0.000 1.180 162 I CB 1.583 39.703 38.000 0.200 0.000 1.340 162 I HN 0.124 nan 8.210 nan 0.000 0.455 163 E N 3.318 123.582 120.200 0.106 0.000 2.367 163 E HA 0.797 5.147 4.350 -0.000 0.000 0.273 163 E C -0.781 175.822 176.600 0.006 0.000 0.903 163 E CA -0.955 55.513 56.400 0.113 0.000 0.764 163 E CB 2.785 32.525 29.700 0.067 0.000 1.252 163 E HN 0.753 nan 8.360 nan 0.000 0.446 164 G N 1.195 110.003 108.800 0.012 0.000 2.576 164 G HA2 0.304 4.264 3.960 -0.000 0.000 0.290 164 G HA3 0.304 4.264 3.960 -0.000 0.000 0.290 164 G C -1.433 173.451 174.900 -0.027 0.000 1.442 164 G CA -0.821 44.232 45.100 -0.079 0.000 0.792 164 G HN 0.208 nan 8.290 nan 0.000 0.491 165 K N -0.117 120.253 120.400 -0.049 0.000 2.174 165 K HA 0.619 4.939 4.320 -0.000 0.000 0.275 165 K C -0.860 175.713 176.600 -0.045 0.000 1.015 165 K CA -0.588 55.682 56.287 -0.028 0.000 0.933 165 K CB 2.251 34.733 32.500 -0.030 0.000 1.025 165 K HN 0.201 nan 8.250 nan 0.000 0.463 166 V N 2.082 121.988 119.914 -0.014 0.000 2.577 166 V HA 0.124 4.243 4.120 -0.000 0.000 0.303 166 V C -0.350 175.736 176.094 -0.013 0.000 1.042 166 V CA -0.880 61.407 62.300 -0.021 0.000 0.872 166 V CB 1.653 33.488 31.823 0.021 0.000 0.998 166 V HN 0.766 nan 8.190 nan 0.000 0.423 167 E N 5.409 125.595 120.200 -0.024 0.000 2.129 167 E HA 0.383 4.732 4.350 -0.000 0.000 0.283 167 E C -0.495 176.099 176.600 -0.010 0.000 1.080 167 E CA -0.324 56.066 56.400 -0.016 0.000 0.867 167 E CB 0.553 30.241 29.700 -0.021 0.000 1.056 167 E HN 0.552 nan 8.360 nan 0.000 0.404 168 R N 4.457 124.955 120.500 -0.003 0.000 2.807 168 R HA 0.436 4.776 4.340 -0.000 0.000 0.276 168 R C -2.466 173.835 176.300 0.003 0.000 0.979 168 R CA -2.302 53.801 56.100 0.004 0.000 0.928 168 R CB 1.587 31.893 30.300 0.010 0.000 1.191 168 R HN 0.434 nan 8.270 nan 0.000 0.471 169 P HA -0.067 nan 4.420 nan 0.000 0.268 169 P C 0.186 177.486 177.300 0.000 0.000 1.208 169 P CA 0.229 63.331 63.100 0.004 0.000 0.777 169 P CB 0.878 32.582 31.700 0.007 0.000 0.875 170 S N 1.461 117.159 115.700 -0.002 0.000 2.377 170 S HA 0.056 4.526 4.470 -0.000 0.000 0.223 170 S C 0.810 175.407 174.600 -0.005 0.000 1.030 170 S CA 0.565 58.764 58.200 -0.003 0.000 0.970 170 S CB -0.287 62.913 63.200 -0.001 0.000 0.830 170 S HN 0.349 nan 8.310 nan 0.000 0.473 171 I N 1.620 122.185 120.570 -0.009 0.000 2.689 171 I HA 0.466 4.635 4.170 -0.000 0.000 0.299 171 I C -1.255 174.841 176.117 -0.035 0.000 1.059 171 I CA -1.058 60.231 61.300 -0.018 0.000 1.055 171 I CB 2.366 40.358 38.000 -0.013 0.000 1.243 171 I HN 0.012 nan 8.210 nan 0.000 0.425 172 V N 1.188 121.062 119.914 -0.067 0.000 2.876 172 V HA 0.573 4.693 4.120 -0.000 0.000 0.312 172 V C -0.450 175.565 176.094 -0.132 0.000 1.085 172 V CA -0.680 61.559 62.300 -0.102 0.000 0.945 172 V CB 1.668 33.399 31.823 -0.152 0.000 1.017 172 V HN 0.691 nan 8.190 nan 0.000 0.428 173 S N 3.277 118.910 115.700 -0.111 0.000 2.422 173 S HA 0.822 5.292 4.470 -0.000 0.000 0.308 173 S C -0.450 174.074 174.600 -0.127 0.000 1.097 173 S CA -0.498 57.645 58.200 -0.096 0.000 1.099 173 S CB 0.105 63.275 63.200 -0.050 0.000 0.976 173 S HN 0.977 nan 8.310 nan 0.000 0.471 174 I N 2.126 122.612 120.570 -0.139 0.000 3.206 174 I HA 0.932 5.102 4.170 -0.000 0.000 0.313 174 I C -0.539 175.607 176.117 0.048 0.000 1.103 174 I CA -0.822 60.400 61.300 -0.130 0.000 0.985 174 I CB 2.348 40.095 38.000 -0.421 0.000 1.240 174 I HN 0.518 nan 8.210 nan 0.000 0.464 175 S N 1.430 117.212 115.700 0.137 0.000 2.546 175 S HA 0.867 5.337 4.470 -0.000 0.000 0.274 175 S C -1.052 173.766 174.600 0.364 0.000 1.121 175 S CA -0.432 57.881 58.200 0.189 0.000 0.887 175 S CB 1.644 64.871 63.200 0.044 0.000 1.094 175 S HN 1.280 nan 8.310 nan 0.000 0.474 176 Y N -0.739 119.566 120.300 0.009 0.000 2.982 176 Y HA 0.817 5.367 4.550 -0.000 0.000 0.312 176 Y C -2.161 173.624 175.900 -0.192 0.000 1.601 176 Y CA -1.751 56.418 58.100 0.115 0.000 1.092 176 Y CB 0.127 38.804 38.460 0.362 0.000 1.918 176 Y HN 0.664 nan 8.280 nan 0.000 0.425 177 Y N 0.649 121.066 120.300 0.195 0.000 2.581 177 Y HA 0.484 5.033 4.550 -0.000 0.000 0.345 177 Y C -0.478 175.460 175.900 0.063 0.000 1.036 177 Y CA -1.102 57.008 58.100 0.017 0.000 1.042 177 Y CB 1.490 40.039 38.460 0.149 0.000 1.289 177 Y HN 0.714 nan 8.280 nan 0.000 0.471 178 D N -0.111 120.324 120.400 0.058 0.000 2.496 178 D HA 0.132 4.771 4.640 -0.000 0.000 0.283 178 D C 0.952 177.340 176.300 0.147 0.000 1.214 178 D CA -0.382 53.634 54.000 0.026 0.000 1.089 178 D CB 0.412 41.137 40.800 -0.125 0.000 1.141 178 D HN 0.436 nan 8.370 nan 0.000 0.580 179 I N -0.540 120.084 120.570 0.091 0.000 2.567 179 I HA -0.201 3.969 4.170 -0.000 0.000 0.257 179 I C 0.778 176.981 176.117 0.144 0.000 1.184 179 I CA 1.233 62.608 61.300 0.124 0.000 1.451 179 I CB -0.527 37.517 38.000 0.074 0.000 1.089 179 I HN 0.302 nan 8.210 nan 0.000 0.441 180 N N -0.512 118.177 118.700 -0.019 0.000 2.220 180 N HA 0.317 5.056 4.740 -0.000 0.000 0.195 180 N C 0.963 176.092 175.510 -0.635 0.000 1.123 180 N CA 0.662 53.565 53.050 -0.245 0.000 0.874 180 N CB 1.055 39.318 38.487 -0.374 0.000 0.995 180 N HN 0.227 nan 8.380 nan 0.000 0.498 181 G N -0.390 107.992 108.800 -0.696 0.000 2.159 181 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.170 181 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.170 181 G C -0.972 173.689 174.900 -0.399 0.000 1.007 181 G CA -0.631 43.710 45.100 -1.265 0.000 0.672 181 G HN 0.153 nan 8.290 nan 0.000 0.507 182 Y N 1.130 121.422 120.300 -0.013 0.000 2.350 182 Y HA 0.546 5.096 4.550 -0.000 0.000 0.340 182 Y C 0.864 176.818 175.900 0.090 0.000 1.006 182 Y CA -1.537 56.602 58.100 0.066 0.000 1.166 182 Y CB 1.048 39.564 38.460 0.094 0.000 1.168 182 Y HN 0.175 nan 8.280 nan 0.000 0.502 183 K N 4.071 124.522 120.400 0.084 0.000 2.412 183 K HA 0.125 4.444 4.320 -0.000 0.000 0.281 183 K C -0.689 175.788 176.600 -0.205 0.000 1.027 183 K CA 0.108 56.188 56.287 -0.345 0.000 0.989 183 K CB 0.282 32.585 32.500 -0.329 0.000 0.935 183 K HN 0.752 nan 8.250 nan 0.000 0.475 184 H N 2.839 121.536 119.070 -0.622 0.000 2.731 184 H HA 0.403 4.959 4.556 -0.000 0.000 0.368 184 H C -1.098 174.053 175.328 -0.295 0.000 1.168 184 H CA -1.198 54.558 56.048 -0.486 0.000 1.181 184 H CB 1.559 30.903 29.762 -0.697 0.000 1.743 184 H HN 0.218 nan 8.280 nan 0.000 0.547 185 L N 1.742 122.962 121.223 -0.005 0.000 2.365 185 L HA 0.428 4.768 4.340 -0.000 0.000 0.273 185 L C -0.457 176.487 176.870 0.125 0.000 1.000 185 L CA -0.317 54.553 54.840 0.050 0.000 0.819 185 L CB 1.743 43.794 42.059 -0.013 0.000 1.284 185 L HN 0.542 nan 8.230 nan 0.000 0.418 186 K N 2.160 122.645 120.400 0.143 0.000 2.551 186 K HA 0.638 4.958 4.320 -0.000 0.000 0.269 186 K C -1.594 175.019 176.600 0.022 0.000 0.949 186 K CA -0.740 55.618 56.287 0.119 0.000 0.849 186 K CB 2.230 34.870 32.500 0.234 0.000 1.411 186 K HN 0.249 nan 8.250 nan 0.000 0.432 187 I N 3.426 124.000 120.570 0.006 0.000 2.336 187 I HA 0.362 4.532 4.170 -0.000 0.000 0.292 187 I C -0.493 175.604 176.117 -0.034 0.000 0.991 187 I CA -0.665 60.618 61.300 -0.029 0.000 1.227 187 I CB 1.069 39.060 38.000 -0.015 0.000 1.366 187 I HN 0.454 nan 8.210 nan 0.000 0.466 188 L N 7.333 128.512 121.223 -0.073 0.000 2.329 188 L HA 0.545 4.885 4.340 -0.000 0.000 0.279 188 L C -0.160 176.712 176.870 0.002 0.000 1.014 188 L CA -0.749 54.071 54.840 -0.033 0.000 0.814 188 L CB 1.274 43.270 42.059 -0.105 0.000 1.257 188 L HN 0.534 nan 8.230 nan 0.000 0.424 189 K N 1.695 122.132 120.400 0.063 0.000 2.435 189 K HA 0.781 5.100 4.320 -0.000 0.000 0.251 189 K C 0.250 176.914 176.600 0.107 0.000 0.954 189 K CA -0.451 55.873 56.287 0.063 0.000 0.820 189 K CB 2.342 34.871 32.500 0.048 0.000 1.292 189 K HN 0.644 nan 8.250 nan 0.000 0.436 190 G N 2.132 110.965 108.800 0.056 0.000 2.591 190 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.298 190 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.298 190 G C 0.828 175.727 174.900 -0.003 0.000 1.195 190 G CA 0.247 45.371 45.100 0.039 0.000 0.989 190 G HN 0.613 nan 8.290 nan 0.000 0.551 191 I N 1.709 122.254 120.570 -0.041 0.000 2.208 191 I HA -0.170 4.000 4.170 -0.000 0.000 0.245 191 I C 2.607 178.549 176.117 -0.290 0.000 1.097 191 I CA 2.635 63.822 61.300 -0.188 0.000 1.363 191 I CB -0.848 36.999 38.000 -0.255 0.000 1.051 191 I HN 0.544 nan 8.210 nan 0.000 0.413 192 H N -1.103 117.946 119.070 -0.035 0.000 2.395 192 H HA -0.099 4.457 4.556 -0.000 0.000 0.299 192 H C 2.441 177.647 175.328 -0.204 0.000 1.070 192 H CA 1.506 57.535 56.048 -0.031 0.000 1.356 192 H CB -0.262 29.704 29.762 0.340 0.000 1.401 192 H HN 0.274 nan 8.280 nan 0.000 0.524 193 S N 0.483 116.196 115.700 0.022 0.000 2.382 193 S HA -0.161 4.309 4.470 -0.000 0.000 0.228 193 S C 2.290 176.849 174.600 -0.068 0.000 1.027 193 S CA 0.934 59.114 58.200 -0.033 0.000 0.991 193 S CB 0.073 63.265 63.200 -0.013 0.000 0.823 193 S HN 0.128 nan 8.310 nan 0.000 0.469 194 R N 1.595 122.018 120.500 -0.128 0.000 2.064 194 R HA 0.070 4.410 4.340 -0.000 0.000 0.228 194 R C 2.199 178.358 176.300 -0.236 0.000 1.144 194 R CA 1.718 57.733 56.100 -0.142 0.000 0.932 194 R CB -1.350 28.860 30.300 -0.150 0.000 0.833 194 R HN 0.448 nan 8.270 nan 0.000 0.429 195 I N 0.592 120.879 120.570 -0.472 0.000 2.151 195 I HA -0.290 3.880 4.170 -0.000 0.000 0.243 195 I C 2.346 178.139 176.117 -0.540 0.000 1.080 195 I CA 1.186 62.096 61.300 -0.650 0.000 1.339 195 I CB -1.416 35.878 38.000 -1.178 0.000 1.039 195 I HN 0.081 nan 8.210 nan 0.000 0.409 196 F N 1.775 121.245 119.950 -0.799 0.000 2.065 196 F HA -0.287 4.240 4.527 -0.000 0.000 0.298 196 F C 2.793 178.524 175.800 -0.114 0.000 1.112 196 F CA 2.002 59.741 58.000 -0.435 0.000 1.212 196 F CB -0.389 38.390 39.000 -0.367 0.000 0.975 196 F HN 0.116 nan 8.300 nan 0.000 0.476 197 Q N -1.252 118.608 119.800 0.100 0.000 2.096 197 Q HA -0.286 4.054 4.340 -0.000 0.000 0.204 197 Q C 2.084 178.106 176.000 0.036 0.000 0.982 197 Q CA 1.970 57.844 55.803 0.119 0.000 0.850 197 Q CB -0.509 28.298 28.738 0.115 0.000 0.901 197 Q HN 0.679 nan 8.270 nan 0.000 0.422 198 H N 0.713 119.712 119.070 -0.118 0.000 2.253 198 H HA -0.124 4.432 4.556 -0.000 0.000 0.299 198 H C 1.956 177.192 175.328 -0.153 0.000 1.064 198 H CA 1.725 57.681 56.048 -0.153 0.000 1.264 198 H CB 0.249 29.899 29.762 -0.186 0.000 1.371 198 H HN 0.089 nan 8.280 nan 0.000 0.493 199 E N 0.093 120.398 120.200 0.175 0.000 2.147 199 E HA -0.224 4.125 4.350 -0.000 0.000 0.199 199 E C 2.145 178.737 176.600 -0.015 0.000 1.005 199 E CA 0.999 57.484 56.400 0.142 0.000 0.810 199 E CB -0.617 29.103 29.700 0.033 0.000 0.736 199 E HN 0.501 nan 8.360 nan 0.000 0.460 200 F N 2.473 122.199 119.950 -0.374 0.000 2.171 200 F HA -0.162 4.365 4.527 -0.000 0.000 0.300 200 F C 1.648 177.340 175.800 -0.181 0.000 1.090 200 F CA 1.415 59.190 58.000 -0.374 0.000 1.293 200 F CB -0.046 38.640 39.000 -0.523 0.000 1.013 200 F HN -0.125 nan 8.300 nan 0.000 0.486 201 D N -0.987 119.269 120.400 -0.239 0.000 2.178 201 D HA -0.185 4.455 4.640 -0.000 0.000 0.201 201 D C 2.228 178.335 176.300 -0.321 0.000 0.980 201 D CA 1.181 54.982 54.000 -0.332 0.000 0.842 201 D CB -0.569 40.052 40.800 -0.299 0.000 0.948 201 D HN 0.400 nan 8.370 nan 0.000 0.472 202 H N 0.280 119.222 119.070 -0.213 0.000 2.422 202 H HA -0.043 4.513 4.556 -0.000 0.000 0.298 202 H C 2.193 177.420 175.328 -0.168 0.000 1.098 202 H CA 0.683 56.640 56.048 -0.151 0.000 1.315 202 H CB -0.088 29.617 29.762 -0.094 0.000 1.382 202 H HN 0.229 nan 8.280 nan 0.000 0.523 203 L N 0.162 121.308 121.223 -0.129 0.000 2.395 203 L HA -0.068 4.272 4.340 -0.000 0.000 0.218 203 L C 1.261 178.006 176.870 -0.207 0.000 1.130 203 L CA 0.519 55.261 54.840 -0.162 0.000 0.826 203 L CB -0.083 41.863 42.059 -0.188 0.000 0.941 203 L HN 0.116 nan 8.230 nan 0.000 0.451 204 N N 0.134 118.663 118.700 -0.284 0.000 2.203 204 N HA 0.109 4.849 4.740 -0.000 0.000 0.207 204 N C 1.114 176.539 175.510 -0.142 0.000 1.130 204 N CA 0.774 53.683 53.050 -0.235 0.000 0.861 204 N CB 1.022 39.312 38.487 -0.328 0.000 1.005 204 N HN 0.269 nan 8.380 nan 0.000 0.507 205 G N 0.909 109.645 108.800 -0.107 0.000 2.221 205 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.265 205 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.265 205 G C -0.161 174.697 174.900 -0.071 0.000 1.041 205 G CA 0.583 45.649 45.100 -0.057 0.000 0.807 205 G HN 0.269 nan 8.290 nan 0.000 0.502 206 T N 0.405 114.879 114.554 -0.132 0.000 2.797 206 T HA 0.662 5.012 4.350 -0.000 0.000 0.279 206 T C -0.193 174.371 174.700 -0.226 0.000 0.991 206 T CA -0.557 61.454 62.100 -0.148 0.000 0.979 206 T CB 1.987 70.758 68.868 -0.162 0.000 0.943 206 T HN 0.174 nan 8.240 nan 0.000 0.444 207 L N 3.330 124.461 121.223 -0.152 0.000 2.334 207 L HA 0.478 4.818 4.340 -0.000 0.000 0.273 207 L C 1.050 177.837 176.870 -0.138 0.000 1.013 207 L CA -0.983 53.782 54.840 -0.125 0.000 0.816 207 L CB 0.751 42.867 42.059 0.096 0.000 1.278 207 L HN 0.706 nan 8.230 nan 0.000 0.431 208 F N 1.543 121.200 119.950 -0.489 0.000 2.546 208 F HA -0.037 4.490 4.527 -0.000 0.000 0.298 208 F C 1.609 177.185 175.800 -0.372 0.000 1.120 208 F CA 0.730 58.467 58.000 -0.439 0.000 1.456 208 F CB -1.392 37.367 39.000 -0.402 0.000 1.088 208 F HN 0.446 nan 8.300 nan 0.000 0.572 209 I N -1.170 118.996 120.570 -0.674 0.000 2.546 209 I HA -0.142 4.028 4.170 -0.000 0.000 0.255 209 I C 1.302 177.189 176.117 -0.384 0.000 1.163 209 I CA 1.309 62.176 61.300 -0.721 0.000 1.457 209 I CB -0.883 36.674 38.000 -0.738 0.000 1.092 209 I HN -0.074 nan 8.210 nan 0.000 0.434 210 D N 2.031 122.278 120.400 -0.255 0.000 2.263 210 D HA -0.045 4.595 4.640 -0.000 0.000 0.208 210 D C 0.766 176.975 176.300 -0.153 0.000 0.971 210 D CA 1.179 55.080 54.000 -0.166 0.000 0.867 210 D CB 0.010 40.740 40.800 -0.116 0.000 0.929 210 D HN 0.573 nan 8.370 nan 0.000 0.492 214 Q N 1.031 120.784 119.800 -0.078 0.000 2.297 214 Q HA -0.100 4.240 4.340 -0.000 0.000 0.208 214 Q C 1.265 177.226 176.000 -0.066 0.000 0.981 214 Q CA 1.953 57.713 55.803 -0.071 0.000 0.876 214 Q CB -0.393 28.312 28.738 -0.055 0.000 0.921 214 Q HN 0.625 nan 8.270 nan 0.000 0.446 215 V N 1.680 121.558 119.914 -0.061 0.000 2.244 215 V HA -0.213 3.907 4.120 -0.000 0.000 0.244 215 V C 1.658 177.712 176.094 -0.066 0.000 1.042 215 V CA 2.119 64.387 62.300 -0.054 0.000 1.006 215 V CB -0.632 31.164 31.823 -0.045 0.000 0.641 215 V HN 0.352 nan 8.190 nan 0.000 0.446 216 D N -0.435 119.915 120.400 -0.083 0.000 2.264 216 D HA -0.104 4.536 4.640 -0.000 0.000 0.208 216 D C 2.148 178.369 176.300 -0.131 0.000 0.966 216 D CA 0.699 54.639 54.000 -0.101 0.000 0.864 216 D CB -0.170 40.561 40.800 -0.115 0.000 0.933 216 D HN 0.201 nan 8.370 nan 0.000 0.499 217 K N 0.813 121.131 120.400 -0.137 0.000 2.155 217 K HA -0.073 4.247 4.320 -0.000 0.000 0.203 217 K C 1.822 178.359 176.600 -0.106 0.000 1.052 217 K CA 0.614 56.808 56.287 -0.154 0.000 0.948 217 K CB 0.129 32.541 32.500 -0.147 0.000 0.728 217 K HN 0.138 nan 8.250 nan 0.000 0.448 218 K N 0.723 121.076 120.400 -0.077 0.000 2.186 218 K HA -0.043 4.277 4.320 -0.000 0.000 0.202 218 K C 1.804 178.377 176.600 -0.044 0.000 1.052 218 K CA 0.693 56.949 56.287 -0.052 0.000 0.965 218 K CB 0.070 32.545 32.500 -0.040 0.000 0.746 218 K HN -0.176 nan 8.250 nan 0.000 0.457 219 K N 1.141 121.510 120.400 -0.051 0.000 2.515 219 K HA -0.047 4.273 4.320 -0.000 0.000 0.196 219 K C 1.036 177.614 176.600 -0.037 0.000 1.038 219 K CA 0.656 56.920 56.287 -0.039 0.000 0.967 219 K CB 0.303 32.778 32.500 -0.042 0.000 0.780 219 K HN 0.104 nan 8.250 nan 0.000 0.483 220 V N -0.214 119.669 119.914 -0.053 0.000 3.398 220 V HA 0.090 4.209 4.120 -0.000 0.000 0.298 220 V C 1.814 177.892 176.094 -0.027 0.000 1.496 220 V CA -0.134 62.137 62.300 -0.048 0.000 1.044 220 V CB -0.056 31.710 31.823 -0.094 0.000 0.880 220 V HN 0.208 nan 8.190 nan 0.000 0.443 221 R N 1.081 121.566 120.500 -0.024 0.000 2.134 221 R HA -0.209 4.131 4.340 -0.000 0.000 0.248 221 R C -0.411 175.907 176.300 0.030 0.000 1.143 221 R CA 2.641 58.742 56.100 0.002 0.000 0.957 221 R CB -1.379 28.921 30.300 0.000 0.000 0.867 221 R HN 0.462 nan 8.270 nan 0.000 0.441 222 P HA -0.193 nan 4.420 nan 0.000 0.210 222 P C 0.730 178.064 177.300 0.057 0.000 1.185 222 P CA 1.645 64.770 63.100 0.041 0.000 0.924 222 P CB -0.076 31.644 31.700 0.033 0.000 0.786 223 K N -1.148 119.285 120.400 0.055 0.000 2.113 223 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 223 K C 1.999 178.667 176.600 0.114 0.000 1.047 223 K CA 1.182 57.515 56.287 0.077 0.000 0.928 223 K CB -0.880 31.665 32.500 0.075 0.000 0.716 223 K HN -0.007 nan 8.250 nan 0.000 0.446 224 L N 1.667 122.960 121.223 0.117 0.000 2.017 224 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 224 L C 1.692 178.688 176.870 0.210 0.000 1.073 224 L CA 1.713 56.670 54.840 0.195 0.000 0.745 224 L CB -0.740 41.394 42.059 0.125 0.000 0.894 224 L HN 0.244 nan 8.230 nan 0.000 0.432 225 N N -0.807 117.969 118.700 0.128 0.000 2.270 225 N HA -0.147 4.593 4.740 -0.000 0.000 0.181 225 N C 1.704 177.257 175.510 0.071 0.000 1.016 225 N CA 0.606 53.716 53.050 0.099 0.000 0.870 225 N CB -0.068 38.465 38.487 0.076 0.000 0.979 225 N HN 0.273 nan 8.380 nan 0.000 0.431 226 E N 0.812 121.050 120.200 0.063 0.000 2.118 226 E HA -0.106 4.244 4.350 -0.000 0.000 0.195 226 E C 1.801 178.378 176.600 -0.040 0.000 0.992 226 E CA 0.533 56.944 56.400 0.019 0.000 0.804 226 E CB -0.113 29.608 29.700 0.034 0.000 0.741 226 E HN 0.199 nan 8.360 nan 0.000 0.458 227 L N 0.305 121.547 121.223 0.031 0.000 2.179 227 L HA -0.016 4.324 4.340 -0.000 0.000 0.208 227 L C 2.215 179.066 176.870 -0.031 0.000 1.096 227 L CA 0.851 55.700 54.840 0.015 0.000 0.779 227 L CB -0.461 41.670 42.059 0.121 0.000 0.922 227 L HN 0.126 nan 8.230 nan 0.000 0.443 228 I N -1.165 119.393 120.570 -0.022 0.000 2.202 228 I HA -0.310 3.859 4.170 -0.000 0.000 0.242 228 I C 2.636 178.752 176.117 -0.002 0.000 1.091 228 I CA 0.867 62.133 61.300 -0.057 0.000 1.368 228 I CB -0.354 37.628 38.000 -0.030 0.000 1.058 228 I HN 0.220 nan 8.210 nan 0.000 0.410 229 R N 1.474 121.961 120.500 -0.022 0.000 2.103 229 R HA -0.222 4.117 4.340 -0.000 0.000 0.234 229 R C 1.901 178.075 176.300 -0.211 0.000 1.132 229 R CA 2.273 58.350 56.100 -0.039 0.000 0.925 229 R CB -0.370 29.926 30.300 -0.006 0.000 0.842 229 R HN 0.258 nan 8.270 nan 0.000 0.430 230 D N -1.261 118.873 120.400 -0.443 0.000 2.221 230 D HA -0.196 4.444 4.640 -0.000 0.000 0.204 230 D C 1.495 177.721 176.300 -0.123 0.000 0.982 230 D CA 1.093 54.843 54.000 -0.416 0.000 0.857 230 D CB -0.216 40.415 40.800 -0.282 0.000 0.934 230 D HN 0.370 nan 8.370 nan 0.000 0.475 231 Y N 1.300 121.493 120.300 -0.178 0.000 2.286 231 Y HA -0.101 4.449 4.550 -0.000 0.000 0.293 231 Y C 1.724 177.550 175.900 -0.124 0.000 1.124 231 Y CA 1.021 59.027 58.100 -0.157 0.000 1.178 231 Y CB 0.287 38.631 38.460 -0.194 0.000 1.010 231 Y HN -0.238 nan 8.280 nan 0.000 0.536 232 K N 0.476 120.844 120.400 -0.054 0.000 2.283 232 K HA 0.016 4.336 4.320 -0.000 0.000 0.202 232 K C 1.947 178.484 176.600 -0.105 0.000 1.048 232 K CA 0.901 57.139 56.287 -0.082 0.000 0.948 232 K CB -0.671 31.847 32.500 0.030 0.000 0.742 232 K HN 0.393 nan 8.250 nan 0.000 0.458 233 A N 1.053 123.834 122.820 -0.066 0.000 2.248 233 A HA -0.061 4.259 4.320 -0.000 0.000 0.210 233 A C 2.005 179.516 177.584 -0.122 0.000 1.174 233 A CA 1.217 53.229 52.037 -0.042 0.000 0.750 233 A CB -0.589 18.449 19.000 0.062 0.000 0.780 233 A HN 0.201 nan 8.150 nan 0.000 0.478 234 T N -1.051 113.341 114.554 -0.269 0.000 2.706 234 T HA -0.034 4.315 4.350 -0.000 0.000 0.255 234 T C 1.393 175.978 174.700 -0.192 0.000 1.048 234 T CA 1.138 63.032 62.100 -0.343 0.000 1.153 234 T CB -0.311 68.107 68.868 -0.751 0.000 0.865 234 T HN 0.576 nan 8.240 nan 0.000 0.414 235 H N 0.741 119.665 119.070 -0.245 0.000 2.592 235 H HA 0.501 5.056 4.556 -0.000 0.000 0.291 235 H C -0.070 175.198 175.328 -0.100 0.000 1.052 235 H CA -0.354 55.603 56.048 -0.151 0.000 1.175 235 H CB -0.209 29.473 29.762 -0.133 0.000 1.378 235 H HN 0.094 nan 8.280 nan 0.000 0.576 236 S N 0.026 115.734 115.700 0.013 0.000 2.605 236 S HA 0.170 4.640 4.470 -0.000 0.000 0.308 236 S C 0.979 175.566 174.600 -0.022 0.000 1.113 236 S CA -0.555 57.640 58.200 -0.008 0.000 1.049 236 S CB 1.491 64.682 63.200 -0.015 0.000 1.001 236 S HN 0.158 nan 8.310 nan 0.000 0.480 237 E N 2.048 122.235 120.200 -0.022 0.000 2.285 237 E HA 0.059 4.409 4.350 -0.000 0.000 0.194 237 E C -0.000 176.579 176.600 -0.034 0.000 0.997 237 E CA 0.574 56.958 56.400 -0.026 0.000 0.845 237 E CB 0.163 29.849 29.700 -0.022 0.000 0.782 237 E HN 0.633 nan 8.360 nan 0.000 0.491 238 E N 1.196 121.375 120.200 -0.036 0.000 2.493 238 E HA -0.058 4.292 4.350 -0.000 0.000 0.255 238 E C -1.806 174.746 176.600 -0.081 0.000 0.999 238 E CA -1.025 55.347 56.400 -0.047 0.000 0.934 238 E CB 0.469 30.146 29.700 -0.039 0.000 0.940 238 E HN 0.147 nan 8.360 nan 0.000 0.473 239 P HA -0.014 nan 4.420 nan 0.000 0.241 239 P C 0.449 177.583 177.300 -0.276 0.000 1.191 239 P CA 0.304 63.317 63.100 -0.145 0.000 0.771 239 P CB 0.158 31.819 31.700 -0.064 0.000 0.929 240 L N 0.589 121.707 121.223 -0.176 0.000 2.933 240 L HA 0.004 4.343 4.340 -0.000 0.000 0.258 240 L C 0.498 177.217 176.870 -0.252 0.000 1.253 240 L CA 1.065 55.811 54.840 -0.156 0.000 1.096 240 L CB -1.217 40.816 42.059 -0.044 0.000 1.432 240 L HN -0.036 nan 8.230 nan 0.000 0.418 241 E N -0.374 119.523 120.200 -0.504 0.000 2.580 241 E HA 0.341 4.691 4.350 -0.000 0.000 0.248 241 E C -0.933 175.106 176.600 -0.936 0.000 1.018 241 E CA -0.410 55.670 56.400 -0.534 0.000 0.775 241 E CB 0.776 30.344 29.700 -0.221 0.000 1.378 241 E HN 0.322 nan 8.360 nan 0.000 0.401 242 H N 2.549 121.291 119.070 -0.547 0.000 2.481 242 H HA 0.540 5.096 4.556 -0.000 0.000 0.333 242 H C 0.243 175.270 175.328 -0.501 0.000 1.066 242 H CA -0.403 55.372 56.048 -0.456 0.000 1.209 242 H CB 1.104 30.756 29.762 -0.182 0.000 1.445 242 H HN 0.490 nan 8.280 nan 0.000 0.488 243 H N 0.000 119.135 119.070 0.108 0.000 2.539 243 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 243 H CA 0.000 56.092 56.048 0.073 0.000 1.023 243 H CB 0.000 29.794 29.762 0.053 0.000 1.292 243 H HN 0.000 nan 8.280 nan 0.000 0.496