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 1k95_1_A DATA FIRST_RESID 53 DATA SEQUENCE SVYTYFSAVA XXXXEVDAEE LQRCLTQSGI NGTYSPFSLE TCRIMIAMLD DATA SEQUENCE RDHTGKMGFN AFKELWAALN AWKENFMTVD QDGSGTVEHH ELRQAIGLMG DATA SEQUENCE YRLSPQTLTT IVKRYSKNGR IFFDDYVACC VKLRALTDFF RKRDHLQQGS DATA SEQUENCE ANFIYDDFLQ GTMAI 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 53 S HA 0.000 nan 4.470 nan 0.000 0.327 53 S C 0.000 174.257 174.600 -0.572 0.000 1.055 53 S CA 0.000 58.063 58.200 -0.228 0.000 1.107 53 S CB 0.000 63.167 63.200 -0.055 0.000 0.593 54 V N -1.231 118.477 119.914 -0.344 0.000 2.878 54 V HA 0.169 4.289 4.120 0.000 0.000 0.250 54 V C 1.764 177.737 176.094 -0.201 0.000 1.075 54 V CA 0.992 63.019 62.300 -0.456 0.000 1.096 54 V CB -1.570 29.802 31.823 -0.751 0.000 0.724 54 V HN 0.846 nan 8.190 nan 0.000 0.467 55 Y N 2.128 122.333 120.300 -0.157 0.000 2.274 55 Y HA -0.082 4.468 4.550 0.000 0.000 0.290 55 Y C 2.879 178.792 175.900 0.021 0.000 1.145 55 Y CA 1.768 59.905 58.100 0.063 0.000 1.203 55 Y CB -1.547 36.970 38.460 0.095 0.000 0.984 55 Y HN 0.226 nan 8.280 nan 0.000 0.533 56 T N -0.635 113.978 114.554 0.098 0.000 2.821 56 T HA -0.160 4.190 4.350 0.000 0.000 0.267 56 T C 1.644 176.467 174.700 0.206 0.000 1.046 56 T CA 1.350 63.498 62.100 0.081 0.000 1.139 56 T CB -0.534 68.349 68.868 0.025 0.000 0.871 56 T HN 0.464 nan 8.240 nan 0.000 0.454 57 Y N -0.153 120.169 120.300 0.038 0.000 2.200 57 Y HA -0.077 4.473 4.550 0.000 0.000 0.290 57 Y C 2.300 178.172 175.900 -0.045 0.000 1.137 57 Y CA 0.350 58.450 58.100 -0.001 0.000 1.163 57 Y CB -0.342 38.128 38.460 0.016 0.000 0.988 57 Y HN 0.141 nan 8.280 nan 0.000 0.518 58 F N 1.183 121.095 119.950 -0.063 0.000 2.120 58 F HA -0.286 4.241 4.527 0.000 0.000 0.300 58 F C 2.316 178.024 175.800 -0.152 0.000 1.095 58 F CA 1.808 59.640 58.000 -0.280 0.000 1.249 58 F CB -0.521 38.159 39.000 -0.534 0.000 0.995 58 F HN -0.189 nan 8.300 nan 0.000 0.480 59 S N 0.294 115.939 115.700 -0.091 0.000 2.423 59 S HA -0.040 4.430 4.470 0.000 0.000 0.231 59 S C 2.221 176.725 174.600 -0.159 0.000 1.014 59 S CA 0.702 58.802 58.200 -0.167 0.000 0.965 59 S CB -0.664 62.506 63.200 -0.050 0.000 0.785 59 S HN 0.549 nan 8.310 nan 0.000 0.495 60 A N 1.789 124.559 122.820 -0.084 0.000 1.832 60 A HA -0.021 4.299 4.320 0.000 0.000 0.214 60 A C 2.424 179.934 177.584 -0.123 0.000 1.204 60 A CA 1.572 53.567 52.037 -0.069 0.000 0.606 60 A CB -1.198 17.794 19.000 -0.013 0.000 0.849 60 A HN 0.529 nan 8.150 nan 0.000 0.445 61 V N -1.880 117.948 119.914 -0.142 0.000 2.720 61 V HA 0.153 4.273 4.120 0.000 0.000 0.256 61 V C 1.612 177.578 176.094 -0.213 0.000 1.082 61 V CA 0.585 62.795 62.300 -0.151 0.000 1.101 61 V CB -2.180 29.569 31.823 -0.124 0.000 0.693 61 V HN 0.648 nan 8.190 nan 0.000 0.479 68 V N -1.375 118.549 119.914 0.017 0.000 2.962 68 V HA 0.720 4.840 4.120 0.000 0.000 0.313 68 V C -0.903 175.215 176.094 0.039 0.000 1.099 68 V CA -0.855 61.429 62.300 -0.027 0.000 0.971 68 V CB 1.839 33.622 31.823 -0.066 0.000 1.028 68 V HN 0.787 nan 8.190 nan 0.000 0.430 69 D N 2.931 123.342 120.400 0.020 0.000 2.549 69 D HA 0.655 5.295 4.640 0.000 0.000 0.270 69 D C 1.244 177.573 176.300 0.049 0.000 1.181 69 D CA -0.085 53.936 54.000 0.035 0.000 1.070 69 D CB 1.366 42.178 40.800 0.019 0.000 1.154 69 D HN 0.803 nan 8.370 nan 0.000 0.602 70 A N -0.046 122.802 122.820 0.048 0.000 1.892 70 A HA -0.268 4.052 4.320 0.000 0.000 0.218 70 A C 1.900 179.520 177.584 0.060 0.000 1.188 70 A CA 2.169 54.240 52.037 0.057 0.000 0.631 70 A CB -1.039 17.987 19.000 0.044 0.000 0.822 70 A HN 0.658 nan 8.150 nan 0.000 0.447 71 E N 0.142 120.367 120.200 0.042 0.000 2.085 71 E HA -0.177 4.173 4.350 0.000 0.000 0.194 71 E C 1.953 178.576 176.600 0.038 0.000 0.994 71 E CA 1.632 58.055 56.400 0.038 0.000 0.801 71 E CB -0.267 29.446 29.700 0.021 0.000 0.743 71 E HN 0.788 nan 8.360 nan 0.000 0.453 72 E N 0.115 120.328 120.200 0.021 0.000 2.106 72 E HA -0.141 4.209 4.350 0.000 0.000 0.192 72 E C 2.010 178.631 176.600 0.035 0.000 0.984 72 E CA 0.603 57.002 56.400 -0.001 0.000 0.806 72 E CB -0.101 29.570 29.700 -0.048 0.000 0.750 72 E HN 0.108 nan 8.360 nan 0.000 0.458 73 L N 1.553 122.824 121.223 0.080 0.000 2.083 73 L HA -0.214 4.126 4.340 0.000 0.000 0.209 73 L C 2.408 179.393 176.870 0.192 0.000 1.083 73 L CA 1.811 56.746 54.840 0.158 0.000 0.752 73 L CB -0.464 41.705 42.059 0.182 0.000 0.899 73 L HN 0.078 nan 8.230 nan 0.000 0.433 74 Q N -0.586 119.308 119.800 0.157 0.000 2.020 74 Q HA -0.233 4.107 4.340 0.000 0.000 0.202 74 Q C 2.328 178.433 176.000 0.175 0.000 0.982 74 Q CA 1.916 57.831 55.803 0.188 0.000 0.838 74 Q CB -0.129 28.694 28.738 0.142 0.000 0.899 74 Q HN 0.500 nan 8.270 nan 0.000 0.423 75 R N -0.167 120.399 120.500 0.110 0.000 2.096 75 R HA -0.151 4.189 4.340 0.000 0.000 0.235 75 R C 2.687 179.046 176.300 0.098 0.000 1.127 75 R CA 1.233 57.380 56.100 0.078 0.000 0.968 75 R CB -0.856 29.460 30.300 0.026 0.000 0.861 75 R HN 0.441 nan 8.270 nan 0.000 0.440 76 C N 0.988 120.361 119.300 0.121 0.000 2.432 76 C HA -0.026 4.434 4.460 0.000 0.000 0.277 76 C C 2.509 177.675 174.990 0.292 0.000 1.249 76 C CA 0.625 59.741 59.018 0.163 0.000 1.725 76 C CB -0.927 26.888 27.740 0.126 0.000 2.028 76 C HN 0.432 nan 8.230 nan 0.000 0.477 77 L N 0.361 121.806 121.223 0.370 0.000 2.109 77 L HA -0.074 4.266 4.340 0.000 0.000 0.207 77 L C 2.792 179.899 176.870 0.395 0.000 1.086 77 L CA 1.901 57.041 54.840 0.501 0.000 0.760 77 L CB -1.135 41.301 42.059 0.629 0.000 0.910 77 L HN 0.354 nan 8.230 nan 0.000 0.437 78 T N -1.067 113.655 114.554 0.281 0.000 2.788 78 T HA -0.264 4.086 4.350 0.000 0.000 0.268 78 T C 1.860 176.653 174.700 0.156 0.000 1.044 78 T CA 1.305 63.511 62.100 0.178 0.000 1.139 78 T CB -0.105 68.835 68.868 0.121 0.000 0.867 78 T HN 0.331 nan 8.240 nan 0.000 0.454 79 Q N 0.788 120.680 119.800 0.153 0.000 2.297 79 Q HA -0.086 4.254 4.340 0.000 0.000 0.204 79 Q C 2.404 178.578 176.000 0.289 0.000 0.962 79 Q CA 1.290 57.148 55.803 0.092 0.000 0.879 79 Q CB -0.050 28.647 28.738 -0.069 0.000 0.947 79 Q HN 0.653 nan 8.270 nan 0.000 0.462 80 S N -1.513 114.430 115.700 0.404 0.000 2.406 80 S HA 0.025 4.495 4.470 0.000 0.000 0.228 80 S C 1.518 176.356 174.600 0.397 0.000 1.020 80 S CA 1.004 59.488 58.200 0.474 0.000 0.965 80 S CB -0.033 63.475 63.200 0.514 0.000 0.798 80 S HN 0.616 nan 8.310 nan 0.000 0.488 81 G N 0.567 109.551 108.800 0.307 0.000 2.176 81 G HA2 -0.239 3.721 3.960 0.000 0.000 0.232 81 G HA3 -0.239 3.721 3.960 0.000 0.000 0.232 81 G C 0.490 175.494 174.900 0.173 0.000 0.986 81 G CA 0.235 45.455 45.100 0.199 0.000 0.643 81 G HN 0.589 nan 8.290 nan 0.000 0.522 82 I N 2.429 123.167 120.570 0.281 0.000 2.335 82 I HA -0.078 4.092 4.170 0.000 0.000 0.251 82 I C 2.103 178.269 176.117 0.081 0.000 1.129 82 I CA 2.251 63.677 61.300 0.210 0.000 1.402 82 I CB -0.169 38.027 38.000 0.326 0.000 1.069 82 I HN 0.521 nan 8.210 nan 0.000 0.424 83 N N -0.279 118.422 118.700 0.001 0.000 2.322 83 N HA 0.079 4.819 4.740 0.000 0.000 0.194 83 N C 1.355 176.675 175.510 -0.318 0.000 1.126 83 N CA 0.734 53.679 53.050 -0.176 0.000 0.845 83 N CB -0.189 38.153 38.487 -0.242 0.000 0.976 83 N HN 0.426 nan 8.380 nan 0.000 0.475 84 G N 2.138 110.790 108.800 -0.247 0.000 2.660 84 G HA2 -0.457 3.503 3.960 0.000 0.000 0.321 84 G HA3 -0.457 3.503 3.960 0.000 0.000 0.321 84 G C 0.730 175.454 174.900 -0.293 0.000 1.246 84 G CA 1.898 46.810 45.100 -0.313 0.000 1.000 84 G HN 0.540 nan 8.290 nan 0.000 0.550 85 T N -1.775 112.518 114.554 -0.434 0.000 3.122 85 T HA 0.487 4.837 4.350 0.000 0.000 0.250 85 T C 0.823 175.448 174.700 -0.125 0.000 1.067 85 T CA 0.344 62.300 62.100 -0.240 0.000 0.966 85 T CB -0.176 68.580 68.868 -0.187 0.000 1.002 85 T HN 0.543 nan 8.240 nan 0.000 0.542 86 Y N 1.577 121.812 120.300 -0.108 0.000 2.298 86 Y HA 0.455 5.005 4.550 0.000 0.000 0.329 86 Y C 1.217 177.089 175.900 -0.046 0.000 1.293 86 Y CA -1.508 56.548 58.100 -0.072 0.000 1.388 86 Y CB 0.701 39.050 38.460 -0.185 0.000 1.309 86 Y HN 0.034 nan 8.280 nan 0.000 0.544 87 S N 2.298 118.109 115.700 0.186 0.000 2.569 87 S HA 0.058 4.528 4.470 0.000 0.000 0.274 87 S C -2.250 172.365 174.600 0.026 0.000 1.353 87 S CA -1.027 57.221 58.200 0.080 0.000 1.023 87 S CB 0.110 63.340 63.200 0.049 0.000 0.876 87 S HN 0.330 nan 8.310 nan 0.000 0.540 88 P HA 0.196 nan 4.420 nan 0.000 0.272 88 P C -0.418 176.887 177.300 0.009 0.000 1.240 88 P CA -0.348 62.739 63.100 -0.023 0.000 0.791 88 P CB 0.282 32.008 31.700 0.044 0.000 0.978 89 F N -0.125 119.916 119.950 0.152 0.000 2.506 89 F HA 0.101 4.628 4.527 0.000 0.000 0.351 89 F C 1.574 177.421 175.800 0.079 0.000 1.136 89 F CA 0.265 58.334 58.000 0.115 0.000 1.298 89 F CB -0.236 38.836 39.000 0.119 0.000 1.145 89 F HN 0.212 nan 8.300 nan 0.000 0.593 90 S N 2.714 118.576 115.700 0.270 0.000 2.632 90 S HA 0.222 4.692 4.470 0.000 0.000 0.267 90 S C 0.909 175.589 174.600 0.133 0.000 1.276 90 S CA -0.854 57.435 58.200 0.149 0.000 0.998 90 S CB 0.956 64.215 63.200 0.100 0.000 0.953 90 S HN 0.659 nan 8.310 nan 0.000 0.547 91 L N 0.721 121.998 121.223 0.090 0.000 2.046 91 L HA -0.015 4.325 4.340 0.000 0.000 0.208 91 L C 2.526 179.429 176.870 0.055 0.000 1.077 91 L CA 2.258 57.141 54.840 0.072 0.000 0.747 91 L CB -1.124 40.965 42.059 0.051 0.000 0.896 91 L HN 0.962 nan 8.230 nan 0.000 0.432 92 E N -0.898 119.329 120.200 0.046 0.000 2.077 92 E HA -0.186 4.164 4.350 0.000 0.000 0.193 92 E C 2.027 178.640 176.600 0.021 0.000 0.989 92 E CA 2.006 58.424 56.400 0.029 0.000 0.800 92 E CB -0.449 29.267 29.700 0.026 0.000 0.746 92 E HN 0.528 nan 8.360 nan 0.000 0.452 93 T N -0.519 114.053 114.554 0.030 0.000 2.746 93 T HA -0.161 4.189 4.350 0.000 0.000 0.267 93 T C 2.009 176.675 174.700 -0.056 0.000 1.039 93 T CA 1.366 63.455 62.100 -0.018 0.000 1.142 93 T CB -0.586 68.282 68.868 0.001 0.000 0.866 93 T HN 0.296 nan 8.240 nan 0.000 0.444 94 C N 1.027 120.323 119.300 -0.007 0.000 2.435 94 C HA 0.073 4.533 4.460 0.000 0.000 0.279 94 C C 2.831 177.832 174.990 0.018 0.000 1.321 94 C CA 0.255 59.274 59.018 0.002 0.000 1.752 94 C CB -0.897 26.886 27.740 0.072 0.000 1.959 94 C HN 0.443 nan 8.230 nan 0.000 0.500 95 R N 2.099 122.611 120.500 0.020 0.000 2.092 95 R HA -0.031 4.309 4.340 0.000 0.000 0.231 95 R C 1.881 178.185 176.300 0.008 0.000 1.119 95 R CA 1.649 57.761 56.100 0.020 0.000 0.970 95 R CB -0.677 29.633 30.300 0.016 0.000 0.864 95 R HN 0.707 nan 8.270 nan 0.000 0.440 96 I N -2.891 117.674 120.570 -0.008 0.000 2.617 96 I HA -0.057 4.113 4.170 0.000 0.000 0.256 96 I C 1.907 178.017 176.117 -0.012 0.000 1.167 96 I CA 0.959 62.249 61.300 -0.016 0.000 1.469 96 I CB -0.336 37.645 38.000 -0.032 0.000 1.098 96 I HN 0.055 nan 8.210 nan 0.000 0.436 97 M N 1.350 120.940 119.600 -0.018 0.000 2.117 97 M HA -0.136 4.344 4.480 0.000 0.000 0.262 97 M C 2.375 178.692 176.300 0.029 0.000 1.065 97 M CA 2.114 57.415 55.300 0.001 0.000 1.114 97 M CB -0.317 32.270 32.600 -0.021 0.000 1.361 97 M HN 0.264 nan 8.290 nan 0.000 0.408 98 I N -0.149 120.443 120.570 0.037 0.000 2.202 98 I HA -0.243 3.927 4.170 0.000 0.000 0.242 98 I C 2.652 178.790 176.117 0.035 0.000 1.091 98 I CA 1.174 62.504 61.300 0.051 0.000 1.368 98 I CB -0.512 37.523 38.000 0.059 0.000 1.058 98 I HN 0.250 nan 8.210 nan 0.000 0.410 99 A N 0.458 123.292 122.820 0.024 0.000 1.972 99 A HA -0.271 4.049 4.320 0.000 0.000 0.219 99 A C 2.402 179.999 177.584 0.022 0.000 1.169 99 A CA 1.794 53.843 52.037 0.020 0.000 0.635 99 A CB -0.679 18.322 19.000 0.003 0.000 0.810 99 A HN 0.492 nan 8.150 nan 0.000 0.446 100 M N -1.024 118.590 119.600 0.024 0.000 2.159 100 M HA -0.031 4.449 4.480 0.000 0.000 0.263 100 M C 0.835 177.156 176.300 0.034 0.000 1.063 100 M CA 1.656 56.978 55.300 0.037 0.000 1.110 100 M CB -0.069 32.565 32.600 0.056 0.000 1.374 100 M HN 0.341 nan 8.290 nan 0.000 0.411 101 L N -0.564 120.672 121.223 0.021 0.000 2.910 101 L HA 0.178 4.518 4.340 0.000 0.000 0.252 101 L C 0.051 176.912 176.870 -0.016 0.000 1.195 101 L CA -0.432 54.409 54.840 0.002 0.000 1.003 101 L CB 0.106 42.161 42.059 -0.007 0.000 1.328 101 L HN 0.023 nan 8.230 nan 0.000 0.540 102 D N 0.914 121.306 120.400 -0.014 0.000 2.801 102 D HA 0.036 4.676 4.640 0.000 0.000 0.232 102 D C 1.535 177.715 176.300 -0.199 0.000 1.128 102 D CA 0.145 54.115 54.000 -0.049 0.000 1.003 102 D CB 0.302 41.109 40.800 0.013 0.000 1.110 102 D HN 0.096 nan 8.370 nan 0.000 0.477 103 R N -0.006 120.370 120.500 -0.207 0.000 2.105 103 R HA -0.113 4.227 4.340 0.000 0.000 0.239 103 R C 0.649 176.574 176.300 -0.625 0.000 1.135 103 R CA 1.170 57.078 56.100 -0.320 0.000 0.967 103 R CB 0.240 30.456 30.300 -0.140 0.000 0.861 103 R HN 0.236 nan 8.270 nan 0.000 0.442 104 D N -0.923 119.236 120.400 -0.402 0.000 2.349 104 D HA -0.011 4.629 4.640 0.000 0.000 0.215 104 D C -0.498 175.665 176.300 -0.228 0.000 1.016 104 D CA 0.436 54.269 54.000 -0.279 0.000 0.870 104 D CB 0.063 40.810 40.800 -0.089 0.000 0.917 104 D HN 0.207 nan 8.370 nan 0.000 0.524 105 H N -0.228 118.850 119.070 0.013 0.000 2.905 105 H HA -0.117 4.439 4.556 0.000 0.000 0.331 105 H C 0.812 176.145 175.328 0.009 0.000 1.078 105 H CA 1.139 57.190 56.048 0.005 0.000 1.084 105 H CB -2.174 27.587 29.762 -0.003 0.000 1.617 105 H HN 0.274 nan 8.280 nan 0.000 0.383 106 T N -3.474 111.128 114.554 0.079 0.000 3.080 106 T HA 0.392 4.743 4.350 0.000 0.000 0.280 106 T C 1.635 176.364 174.700 0.048 0.000 0.926 106 T CA 0.680 62.815 62.100 0.058 0.000 0.883 106 T CB 0.903 69.796 68.868 0.042 0.000 1.194 106 T HN 1.214 nan 8.240 nan 0.000 0.541 107 G N 1.691 110.521 108.800 0.050 0.000 2.162 107 G HA2 -0.232 3.728 3.960 0.000 0.000 0.260 107 G HA3 -0.232 3.728 3.960 0.000 0.000 0.260 107 G C -0.104 174.822 174.900 0.043 0.000 0.976 107 G CA 0.564 45.689 45.100 0.041 0.000 0.655 107 G HN 0.746 nan 8.290 nan 0.000 0.533 108 K N -0.983 119.447 120.400 0.050 0.000 2.433 108 K HA 0.792 5.112 4.320 0.000 0.000 0.252 108 K C -0.465 176.187 176.600 0.085 0.000 1.015 108 K CA -0.990 55.335 56.287 0.063 0.000 0.860 108 K CB 1.994 34.526 32.500 0.053 0.000 1.359 108 K HN 0.138 nan 8.250 nan 0.000 0.452 109 M N 0.818 120.496 119.600 0.130 0.000 2.326 109 M HA 0.425 4.905 4.480 0.000 0.000 0.306 109 M C -0.629 175.833 176.300 0.269 0.000 1.054 109 M CA -0.386 55.019 55.300 0.175 0.000 0.922 109 M CB 1.844 34.571 32.600 0.211 0.000 1.632 109 M HN 0.794 nan 8.290 nan 0.000 0.436 110 G N 1.674 110.609 108.800 0.225 0.000 2.535 110 G HA2 0.298 4.258 3.960 0.000 0.000 0.303 110 G HA3 0.298 4.258 3.960 0.000 0.000 0.303 110 G C -0.172 174.890 174.900 0.270 0.000 1.237 110 G CA -0.526 44.756 45.100 0.304 0.000 0.986 110 G HN 0.836 nan 8.290 nan 0.000 0.494 111 F N 0.381 120.411 119.950 0.132 0.000 2.134 111 F HA -0.118 4.409 4.527 0.000 0.000 0.299 111 F C 2.420 178.168 175.800 -0.087 0.000 1.097 111 F CA 1.738 59.638 58.000 -0.167 0.000 1.264 111 F CB -0.022 39.003 39.000 0.042 0.000 1.001 111 F HN 0.324 nan 8.300 nan 0.000 0.479 112 N N 0.687 119.316 118.700 -0.117 0.000 2.166 112 N HA -0.151 4.589 4.740 0.000 0.000 0.186 112 N C 2.020 177.403 175.510 -0.212 0.000 1.019 112 N CA 1.445 54.372 53.050 -0.204 0.000 0.856 112 N CB -0.687 37.780 38.487 -0.033 0.000 0.993 112 N HN 0.414 nan 8.380 nan 0.000 0.426 113 A N 0.594 123.347 122.820 -0.112 0.000 1.930 113 A HA -0.088 4.233 4.320 0.000 0.000 0.217 113 A C 2.019 179.526 177.584 -0.129 0.000 1.175 113 A CA 0.655 52.642 52.037 -0.085 0.000 0.627 113 A CB -0.777 18.219 19.000 -0.006 0.000 0.815 113 A HN 0.269 nan 8.150 nan 0.000 0.443 114 F N 0.918 120.658 119.950 -0.350 0.000 2.171 114 F HA -0.105 4.422 4.527 0.000 0.000 0.300 114 F C 2.045 177.588 175.800 -0.428 0.000 1.090 114 F CA 1.891 59.634 58.000 -0.427 0.000 1.293 114 F CB -0.155 38.341 39.000 -0.840 0.000 1.013 114 F HN 0.126 nan 8.300 nan 0.000 0.486 115 K N 0.045 120.080 120.400 -0.608 0.000 2.057 115 K HA -0.225 4.095 4.320 0.000 0.000 0.207 115 K C 2.144 178.535 176.600 -0.348 0.000 1.049 115 K CA 1.790 57.750 56.287 -0.545 0.000 0.931 115 K CB -0.366 31.834 32.500 -0.500 0.000 0.714 115 K HN 0.377 nan 8.250 nan 0.000 0.440 116 E N 0.743 120.767 120.200 -0.294 0.000 2.072 116 E HA -0.186 4.164 4.350 0.000 0.000 0.191 116 E C 2.021 178.452 176.600 -0.281 0.000 0.985 116 E CA 0.662 56.923 56.400 -0.232 0.000 0.801 116 E CB 0.055 29.652 29.700 -0.171 0.000 0.750 116 E HN 0.100 nan 8.360 nan 0.000 0.452 117 L N 0.794 121.833 121.223 -0.306 0.000 2.017 117 L HA -0.169 4.171 4.340 0.000 0.000 0.208 117 L C 2.047 178.694 176.870 -0.371 0.000 1.073 117 L CA 1.803 56.458 54.840 -0.309 0.000 0.745 117 L CB -0.772 41.146 42.059 -0.236 0.000 0.894 117 L HN 0.368 nan 8.230 nan 0.000 0.432 118 W N 0.369 121.245 121.300 -0.708 0.000 2.338 118 W HA -0.287 4.373 4.660 -0.000 0.000 0.304 118 W C 2.191 178.470 176.519 -0.399 0.000 1.212 118 W CA 2.030 59.000 57.345 -0.624 0.000 1.264 118 W CB -0.172 28.792 29.460 -0.827 0.000 1.142 118 W HN 0.400 nan 8.180 nan 0.000 0.512 119 A N 0.709 123.351 122.820 -0.298 0.000 1.902 119 A HA -0.081 4.239 4.320 0.000 0.000 0.217 119 A C 2.111 179.414 177.584 -0.468 0.000 1.181 119 A CA 2.488 54.333 52.037 -0.320 0.000 0.623 119 A CB -1.252 17.622 19.000 -0.209 0.000 0.818 119 A HN 0.313 nan 8.150 nan 0.000 0.443 120 A N -0.172 122.292 122.820 -0.592 0.000 1.873 120 A HA 0.002 4.322 4.320 0.000 0.000 0.215 120 A C 2.165 179.060 177.584 -1.148 0.000 1.186 120 A CA 1.386 52.810 52.037 -1.021 0.000 0.616 120 A CB -0.621 17.666 19.000 -1.188 0.000 0.823 120 A HN 0.458 nan 8.150 nan 0.000 0.442 121 L N -0.577 120.222 121.223 -0.708 0.000 2.012 121 L HA -0.257 4.084 4.340 0.000 0.000 0.210 121 L C 2.330 179.064 176.870 -0.226 0.000 1.073 121 L CA 1.946 56.605 54.840 -0.300 0.000 0.748 121 L CB -0.756 41.167 42.059 -0.227 0.000 0.891 121 L HN 0.451 nan 8.230 nan 0.000 0.431 122 N N -0.216 118.219 118.700 -0.442 0.000 2.244 122 N HA -0.123 4.617 4.740 0.000 0.000 0.183 122 N C 1.871 177.292 175.510 -0.149 0.000 1.016 122 N CA 1.179 54.039 53.050 -0.316 0.000 0.866 122 N CB -0.161 38.058 38.487 -0.447 0.000 0.980 122 N HN 0.314 nan 8.380 nan 0.000 0.430 123 A N 0.378 123.052 122.820 -0.243 0.000 1.898 123 A HA -0.118 4.202 4.320 0.000 0.000 0.216 123 A C 1.478 179.102 177.584 0.067 0.000 1.181 123 A CA 0.966 52.913 52.037 -0.150 0.000 0.620 123 A CB -0.726 18.093 19.000 -0.302 0.000 0.819 123 A HN 0.382 nan 8.150 nan 0.000 0.442 124 W N 0.219 121.557 121.300 0.063 0.000 2.402 124 W HA -0.009 4.651 4.660 0.000 0.000 0.286 124 W C 2.187 178.929 176.519 0.373 0.000 1.221 124 W CA 1.053 58.506 57.345 0.181 0.000 1.257 124 W CB -0.688 28.809 29.460 0.062 0.000 1.120 124 W HN 0.437 nan 8.180 nan 0.000 0.551 125 K N 0.690 121.394 120.400 0.506 0.000 2.097 125 K HA -0.168 4.152 4.320 0.000 0.000 0.205 125 K C 1.777 178.607 176.600 0.383 0.000 1.050 125 K CA 1.349 57.946 56.287 0.516 0.000 0.938 125 K CB 0.018 32.731 32.500 0.355 0.000 0.718 125 K HN -0.162 nan 8.250 nan 0.000 0.442 126 E N 0.900 121.250 120.200 0.250 0.000 2.110 126 E HA -0.162 4.188 4.350 0.000 0.000 0.193 126 E C 1.755 178.479 176.600 0.206 0.000 0.988 126 E CA 0.910 57.416 56.400 0.176 0.000 0.804 126 E CB -0.258 29.504 29.700 0.103 0.000 0.745 126 E HN 0.358 nan 8.360 nan 0.000 0.458 127 N N 0.459 119.328 118.700 0.282 0.000 2.142 127 N HA -0.134 4.606 4.740 0.000 0.000 0.186 127 N C 1.682 177.335 175.510 0.238 0.000 1.023 127 N CA 0.582 53.797 53.050 0.275 0.000 0.852 127 N CB -0.609 38.108 38.487 0.383 0.000 0.998 127 N HN 0.123 nan 8.380 nan 0.000 0.424 128 F N 1.656 121.680 119.950 0.122 0.000 2.095 128 F HA -0.100 4.427 4.527 0.000 0.000 0.298 128 F C 2.284 178.055 175.800 -0.048 0.000 1.104 128 F CA 1.399 59.309 58.000 -0.149 0.000 1.232 128 F CB -0.193 38.723 39.000 -0.140 0.000 0.987 128 F HN -0.044 nan 8.300 nan 0.000 0.475 129 M N -0.855 118.862 119.600 0.195 0.000 2.213 129 M HA -0.193 4.287 4.480 0.000 0.000 0.263 129 M C 1.950 178.241 176.300 -0.014 0.000 1.062 129 M CA 1.922 57.270 55.300 0.081 0.000 1.105 129 M CB -0.806 31.874 32.600 0.133 0.000 1.385 129 M HN 0.090 nan 8.290 nan 0.000 0.417 130 T N 0.620 115.181 114.554 0.012 0.000 2.777 130 T HA -0.084 4.266 4.350 0.000 0.000 0.266 130 T C 1.787 176.457 174.700 -0.050 0.000 1.040 130 T CA 1.745 63.844 62.100 -0.003 0.000 1.141 130 T CB -0.298 68.590 68.868 0.034 0.000 0.868 130 T HN 0.453 nan 8.240 nan 0.000 0.444 131 V N -0.416 119.440 119.914 -0.097 0.000 3.235 131 V HA 0.200 4.320 4.120 0.000 0.000 0.259 131 V C 0.583 176.541 176.094 -0.227 0.000 1.133 131 V CA 0.232 62.453 62.300 -0.131 0.000 1.128 131 V CB -0.341 31.418 31.823 -0.107 0.000 0.757 131 V HN 0.159 nan 8.190 nan 0.000 0.469 132 D N 2.557 122.746 120.400 -0.352 0.000 2.339 132 D HA 0.177 4.817 4.640 0.000 0.000 0.256 132 D C 0.344 176.518 176.300 -0.209 0.000 1.214 132 D CA -0.008 53.745 54.000 -0.412 0.000 0.877 132 D CB 0.938 41.332 40.800 -0.677 0.000 1.111 132 D HN 0.790 nan 8.370 nan 0.000 0.478 133 Q N 2.769 122.470 119.800 -0.165 0.000 2.304 133 Q HA 0.229 4.569 4.340 0.000 0.000 0.260 133 Q C -0.316 175.640 176.000 -0.074 0.000 0.965 133 Q CA -0.471 55.273 55.803 -0.099 0.000 0.898 133 Q CB 0.994 29.682 28.738 -0.083 0.000 1.196 133 Q HN 0.351 nan 8.270 nan 0.000 0.402 134 D N 2.281 122.654 120.400 -0.046 0.000 3.077 134 D HA -0.228 4.412 4.640 0.000 0.000 0.217 134 D C 0.734 177.034 176.300 0.000 0.000 1.162 134 D CA 1.458 55.446 54.000 -0.022 0.000 0.943 134 D CB -1.399 39.389 40.800 -0.020 0.000 1.122 134 D HN 1.195 nan 8.370 nan 0.000 0.413 135 G N 0.145 108.942 108.800 -0.005 0.000 2.233 135 G HA2 -0.342 3.618 3.960 0.000 0.000 0.270 135 G HA3 -0.342 3.618 3.960 0.000 0.000 0.270 135 G C 0.572 175.565 174.900 0.155 0.000 1.011 135 G CA 1.396 46.539 45.100 0.072 0.000 0.762 135 G HN 1.172 nan 8.290 nan 0.000 0.511 136 S N -1.224 114.508 115.700 0.053 0.000 2.580 136 S HA 0.434 4.905 4.470 0.000 0.000 0.261 136 S C 1.821 176.466 174.600 0.075 0.000 1.366 136 S CA 0.640 58.880 58.200 0.066 0.000 0.996 136 S CB 1.332 64.518 63.200 -0.024 0.000 0.902 136 S HN 1.473 nan 8.310 nan 0.000 0.566 137 G N -0.028 108.801 108.800 0.048 0.000 2.679 137 G HA2 0.269 4.229 3.960 0.000 0.000 0.212 137 G HA3 0.269 4.229 3.960 0.000 0.000 0.212 137 G C 0.593 175.389 174.900 -0.173 0.000 1.137 137 G CA 0.756 45.758 45.100 -0.163 0.000 0.787 137 G HN 1.197 nan 8.290 nan 0.000 0.534 138 T N -2.660 111.791 114.554 -0.171 0.000 2.901 138 T HA 0.652 5.002 4.350 0.000 0.000 0.293 138 T C -0.627 173.956 174.700 -0.195 0.000 1.084 138 T CA -0.317 61.651 62.100 -0.219 0.000 1.008 138 T CB 2.241 70.806 68.868 -0.506 0.000 1.170 138 T HN 0.580 nan 8.240 nan 0.000 0.509 139 V N -0.698 119.121 119.914 -0.158 0.000 3.074 139 V HA 0.974 5.094 4.120 0.000 0.000 0.314 139 V C -0.615 175.425 176.094 -0.090 0.000 1.117 139 V CA -1.257 60.931 62.300 -0.187 0.000 1.014 139 V CB 1.387 33.059 31.823 -0.251 0.000 1.057 139 V HN 1.239 nan 8.190 nan 0.000 0.438 140 E N -0.306 119.856 120.200 -0.063 0.000 2.469 140 E HA 0.517 4.867 4.350 0.000 0.000 0.246 140 E C 0.705 177.349 176.600 0.073 0.000 0.969 140 E CA -0.496 55.878 56.400 -0.044 0.000 0.881 140 E CB 0.081 29.720 29.700 -0.102 0.000 1.320 140 E HN 0.586 nan 8.360 nan 0.000 0.421 141 H N -0.196 118.831 119.070 -0.071 0.000 2.319 141 H HA -0.138 4.419 4.556 0.000 0.000 0.297 141 H C 1.785 177.032 175.328 -0.136 0.000 1.097 141 H CA 2.226 58.196 56.048 -0.130 0.000 1.285 141 H CB -0.589 29.035 29.762 -0.230 0.000 1.368 141 H HN 0.491 nan 8.280 nan 0.000 0.495 142 H N 0.766 119.903 119.070 0.111 0.000 2.319 142 H HA -0.084 4.472 4.556 0.000 0.000 0.299 142 H C 2.093 177.436 175.328 0.025 0.000 1.092 142 H CA 1.450 57.528 56.048 0.049 0.000 1.302 142 H CB -0.047 29.725 29.762 0.015 0.000 1.373 142 H HN 0.560 nan 8.280 nan 0.000 0.497 143 E N 0.258 120.532 120.200 0.124 0.000 2.106 143 E HA -0.126 4.224 4.350 0.000 0.000 0.192 143 E C 2.253 178.882 176.600 0.047 0.000 0.984 143 E CA 0.506 56.927 56.400 0.035 0.000 0.806 143 E CB -0.039 29.626 29.700 -0.059 0.000 0.750 143 E HN 0.106 nan 8.360 nan 0.000 0.458 144 L N 1.359 122.627 121.223 0.075 0.000 2.093 144 L HA -0.104 4.236 4.340 0.000 0.000 0.208 144 L C 2.035 178.952 176.870 0.078 0.000 1.085 144 L CA 1.602 56.511 54.840 0.115 0.000 0.755 144 L CB -0.155 41.976 42.059 0.120 0.000 0.904 144 L HN -0.084 nan 8.230 nan 0.000 0.435 145 R N -0.875 119.656 120.500 0.051 0.000 2.096 145 R HA -0.194 4.146 4.340 0.000 0.000 0.235 145 R C 2.237 178.573 176.300 0.059 0.000 1.127 145 R CA 1.560 57.680 56.100 0.033 0.000 0.968 145 R CB -0.434 29.880 30.300 0.024 0.000 0.861 145 R HN 0.573 nan 8.270 nan 0.000 0.440 146 Q N 0.630 120.473 119.800 0.073 0.000 2.050 146 Q HA -0.160 4.181 4.340 0.000 0.000 0.202 146 Q C 2.053 178.107 176.000 0.091 0.000 0.980 146 Q CA 1.758 57.604 55.803 0.072 0.000 0.840 146 Q CB -0.082 28.691 28.738 0.058 0.000 0.898 146 Q HN 0.363 nan 8.270 nan 0.000 0.424 147 A N 0.762 123.653 122.820 0.118 0.000 1.933 147 A HA -0.156 4.164 4.320 0.000 0.000 0.218 147 A C 1.988 179.670 177.584 0.164 0.000 1.175 147 A CA 1.280 53.426 52.037 0.181 0.000 0.628 147 A CB -0.649 18.546 19.000 0.324 0.000 0.814 147 A HN 0.496 nan 8.150 nan 0.000 0.444 148 I N -0.348 120.288 120.570 0.111 0.000 2.286 148 I HA -0.203 3.967 4.170 0.000 0.000 0.248 148 I C 2.632 178.861 176.117 0.188 0.000 1.115 148 I CA 1.103 62.464 61.300 0.101 0.000 1.392 148 I CB -0.547 37.441 38.000 -0.021 0.000 1.065 148 I HN 0.410 nan 8.210 nan 0.000 0.418 149 G N 0.904 109.779 108.800 0.125 0.000 2.408 149 G HA2 -0.146 3.814 3.960 0.000 0.000 0.217 149 G HA3 -0.146 3.814 3.960 0.000 0.000 0.217 149 G C 1.687 176.647 174.900 0.101 0.000 1.150 149 G CA 0.258 45.424 45.100 0.109 0.000 0.776 149 G HN 0.270 nan 8.290 nan 0.000 0.542 150 L N -0.086 121.203 121.223 0.111 0.000 2.201 150 L HA 0.077 4.417 4.340 0.000 0.000 0.212 150 L C 2.741 179.675 176.870 0.106 0.000 1.105 150 L CA 0.575 55.476 54.840 0.101 0.000 0.775 150 L CB -0.242 41.887 42.059 0.116 0.000 0.913 150 L HN 0.249 nan 8.230 nan 0.000 0.440 151 M N -0.886 118.803 119.600 0.148 0.000 2.618 151 M HA 0.070 4.550 4.480 0.000 0.000 0.240 151 M C 1.422 177.680 176.300 -0.070 0.000 1.123 151 M CA 0.888 56.265 55.300 0.128 0.000 1.060 151 M CB 0.132 32.908 32.600 0.293 0.000 1.535 151 M HN 0.453 nan 8.290 nan 0.000 0.507 152 G N -0.313 108.460 108.800 -0.046 0.000 2.194 152 G HA2 -0.253 3.707 3.960 0.000 0.000 0.236 152 G HA3 -0.253 3.707 3.960 0.000 0.000 0.236 152 G C -0.183 174.618 174.900 -0.164 0.000 0.987 152 G CA -0.520 44.501 45.100 -0.132 0.000 0.635 152 G HN 0.449 nan 8.290 nan 0.000 0.520 153 Y N 0.817 121.117 120.300 -0.001 0.000 2.346 153 Y HA 0.637 5.187 4.550 0.000 0.000 0.330 153 Y C 1.216 177.105 175.900 -0.018 0.000 1.178 153 Y CA -0.285 57.803 58.100 -0.020 0.000 1.331 153 Y CB 0.716 39.153 38.460 -0.037 0.000 1.253 153 Y HN -0.068 nan 8.280 nan 0.000 0.529 154 R N 4.426 125.005 120.500 0.131 0.000 2.494 154 R HA 0.359 4.699 4.340 0.000 0.000 0.284 154 R C -1.406 174.923 176.300 0.049 0.000 1.525 154 R CA -0.297 55.843 56.100 0.067 0.000 1.460 154 R CB 0.131 30.452 30.300 0.035 0.000 1.134 154 R HN 0.695 nan 8.270 nan 0.000 0.592 155 L N 0.615 121.862 121.223 0.041 0.000 2.375 155 L HA 0.491 4.831 4.340 0.000 0.000 0.268 155 L C 1.141 178.008 176.870 -0.005 0.000 1.058 155 L CA -0.876 53.966 54.840 0.003 0.000 0.803 155 L CB 1.358 43.400 42.059 -0.028 0.000 1.212 155 L HN 0.355 nan 8.230 nan 0.000 0.451 156 S N 0.104 115.796 115.700 -0.015 0.000 2.593 156 S HA 0.233 4.703 4.470 0.000 0.000 0.269 156 S C -1.978 172.611 174.600 -0.019 0.000 1.334 156 S CA -0.967 57.225 58.200 -0.012 0.000 1.015 156 S CB 1.078 64.270 63.200 -0.013 0.000 0.912 156 S HN 0.408 nan 8.310 nan 0.000 0.541 157 P HA -0.145 nan 4.420 nan 0.000 0.215 157 P C 1.678 178.958 177.300 -0.033 0.000 1.153 157 P CA 1.251 64.339 63.100 -0.019 0.000 0.853 157 P CB 0.027 31.721 31.700 -0.009 0.000 0.788 158 Q N -1.048 118.734 119.800 -0.029 0.000 2.119 158 Q HA -0.125 4.215 4.340 0.000 0.000 0.201 158 Q C 1.762 177.735 176.000 -0.046 0.000 0.972 158 Q CA 1.845 57.627 55.803 -0.035 0.000 0.847 158 Q CB -0.464 28.259 28.738 -0.025 0.000 0.903 158 Q HN 0.154 nan 8.270 nan 0.000 0.433 159 T N 1.171 115.698 114.554 -0.045 0.000 2.777 159 T HA -0.070 4.280 4.350 0.000 0.000 0.266 159 T C 1.782 176.438 174.700 -0.072 0.000 1.040 159 T CA 0.894 62.961 62.100 -0.055 0.000 1.141 159 T CB -0.118 68.717 68.868 -0.054 0.000 0.868 159 T HN 0.231 nan 8.240 nan 0.000 0.444 160 L N 0.733 121.913 121.223 -0.071 0.000 2.046 160 L HA -0.126 4.214 4.340 0.000 0.000 0.208 160 L C 2.901 179.701 176.870 -0.116 0.000 1.077 160 L CA 1.176 55.964 54.840 -0.087 0.000 0.747 160 L CB -0.992 41.028 42.059 -0.066 0.000 0.896 160 L HN 0.281 nan 8.230 nan 0.000 0.432 161 T N -1.265 113.220 114.554 -0.116 0.000 2.746 161 T HA -0.183 4.168 4.350 0.000 0.000 0.267 161 T C 1.891 176.499 174.700 -0.153 0.000 1.039 161 T CA 1.914 63.919 62.100 -0.158 0.000 1.142 161 T CB -0.256 68.546 68.868 -0.109 0.000 0.866 161 T HN 0.347 nan 8.240 nan 0.000 0.444 162 T N 2.102 116.594 114.554 -0.102 0.000 2.720 162 T HA -0.000 4.350 4.350 0.000 0.000 0.268 162 T C 1.967 176.617 174.700 -0.084 0.000 1.037 162 T CA 0.987 63.035 62.100 -0.086 0.000 1.144 162 T CB -0.403 68.427 68.868 -0.064 0.000 0.864 162 T HN 0.322 nan 8.240 nan 0.000 0.444 163 I N 1.513 122.042 120.570 -0.069 0.000 2.142 163 I HA -0.177 3.993 4.170 0.000 0.000 0.240 163 I C 2.702 178.841 176.117 0.036 0.000 1.078 163 I CA 1.161 62.459 61.300 -0.003 0.000 1.343 163 I CB -0.660 37.316 38.000 -0.040 0.000 1.046 163 I HN 0.167 nan 8.210 nan 0.000 0.405 164 V N -0.989 118.873 119.914 -0.086 0.000 2.392 164 V HA -0.271 3.849 4.120 0.000 0.000 0.249 164 V C 2.282 178.295 176.094 -0.134 0.000 1.059 164 V CA 1.685 63.904 62.300 -0.135 0.000 1.051 164 V CB -0.988 30.599 31.823 -0.395 0.000 0.658 164 V HN 0.360 nan 8.190 nan 0.000 0.455 165 K N 0.254 120.539 120.400 -0.192 0.000 2.097 165 K HA -0.134 4.186 4.320 0.000 0.000 0.205 165 K C 2.433 178.997 176.600 -0.060 0.000 1.050 165 K CA 1.582 57.811 56.287 -0.097 0.000 0.938 165 K CB -0.285 32.156 32.500 -0.098 0.000 0.718 165 K HN 0.382 nan 8.250 nan 0.000 0.442 166 R N 0.435 120.864 120.500 -0.120 0.000 2.127 166 R HA -0.145 4.196 4.340 0.000 0.000 0.238 166 R C 0.955 177.008 176.300 -0.412 0.000 1.134 166 R CA 1.652 57.582 56.100 -0.283 0.000 0.975 166 R CB -0.309 29.742 30.300 -0.415 0.000 0.865 166 R HN 0.257 nan 8.270 nan 0.000 0.447 167 Y N -0.589 119.704 120.300 -0.011 0.000 2.485 167 Y HA 0.422 4.972 4.550 0.000 0.000 0.260 167 Y C 0.149 176.098 175.900 0.081 0.000 1.173 167 Y CA -0.231 57.883 58.100 0.024 0.000 1.252 167 Y CB 0.530 38.992 38.460 0.002 0.000 1.123 167 Y HN -0.126 nan 8.280 nan 0.000 0.524 168 S N 1.057 116.859 115.700 0.169 0.000 2.554 168 S HA 0.414 4.884 4.470 0.000 0.000 0.278 168 S C -0.177 174.513 174.600 0.150 0.000 1.242 168 S CA -0.799 57.513 58.200 0.185 0.000 1.051 168 S CB 0.898 64.242 63.200 0.240 0.000 0.986 168 S HN 0.130 nan 8.310 nan 0.000 0.502 169 K N 2.595 123.099 120.400 0.174 0.000 2.559 169 K HA 0.323 4.644 4.320 0.000 0.000 0.249 169 K C -0.662 176.020 176.600 0.137 0.000 0.958 169 K CA -0.693 55.702 56.287 0.180 0.000 0.901 169 K CB 0.945 33.632 32.500 0.311 0.000 1.124 169 K HN 0.569 nan 8.250 nan 0.000 0.437 170 N N 1.748 120.500 118.700 0.088 0.000 2.747 170 N HA -0.199 4.541 4.740 0.000 0.000 0.249 170 N C 0.597 176.112 175.510 0.008 0.000 1.107 170 N CA 1.376 54.456 53.050 0.050 0.000 0.707 170 N CB -1.054 37.470 38.487 0.062 0.000 1.054 170 N HN 1.134 nan 8.380 nan 0.000 0.555 171 G N -1.353 107.454 108.800 0.011 0.000 2.179 171 G HA2 -0.347 3.613 3.960 0.000 0.000 0.260 171 G HA3 -0.347 3.613 3.960 0.000 0.000 0.260 171 G C 0.042 174.870 174.900 -0.120 0.000 0.977 171 G CA 0.712 45.762 45.100 -0.083 0.000 0.641 171 G HN 0.442 nan 8.290 nan 0.000 0.533 172 R N -0.592 119.877 120.500 -0.053 0.000 2.803 172 R HA 0.749 5.089 4.340 0.000 0.000 0.276 172 R C -0.729 175.543 176.300 -0.047 0.000 0.978 172 R CA -1.044 54.989 56.100 -0.111 0.000 0.939 172 R CB 1.235 31.388 30.300 -0.244 0.000 1.179 172 R HN 0.159 nan 8.270 nan 0.000 0.472 173 I N 2.367 122.913 120.570 -0.041 0.000 2.382 173 I HA 0.273 4.443 4.170 0.000 0.000 0.285 173 I C -0.170 175.977 176.117 0.050 0.000 1.007 173 I CA -0.283 61.075 61.300 0.096 0.000 1.142 173 I CB 0.507 38.623 38.000 0.194 0.000 1.289 173 I HN 0.328 nan 8.210 nan 0.000 0.453 174 F N 4.432 124.467 119.950 0.141 0.000 2.496 174 F HA 0.042 4.570 4.527 0.000 0.000 0.344 174 F C 1.447 177.320 175.800 0.120 0.000 1.155 174 F CA 0.214 58.282 58.000 0.114 0.000 1.302 174 F CB 0.263 39.316 39.000 0.087 0.000 1.159 174 F HN 0.444 nan 8.300 nan 0.000 0.595 175 F N 1.697 121.633 119.950 -0.023 0.000 2.120 175 F HA -0.291 4.236 4.527 0.000 0.000 0.300 175 F C 2.150 177.973 175.800 0.038 0.000 1.095 175 F CA 2.272 60.070 58.000 -0.336 0.000 1.249 175 F CB -0.490 38.098 39.000 -0.686 0.000 0.995 175 F HN 0.608 nan 8.300 nan 0.000 0.480 176 D N -0.215 120.274 120.400 0.149 0.000 2.097 176 D HA -0.201 4.439 4.640 0.000 0.000 0.195 176 D C 1.828 178.187 176.300 0.098 0.000 0.989 176 D CA 1.920 56.030 54.000 0.184 0.000 0.827 176 D CB -0.337 40.596 40.800 0.221 0.000 0.966 176 D HN 0.308 nan 8.370 nan 0.000 0.456 177 D N -1.073 119.419 120.400 0.154 0.000 2.178 177 D HA -0.165 4.475 4.640 0.000 0.000 0.202 177 D C 1.754 178.011 176.300 -0.072 0.000 0.974 177 D CA 0.574 54.660 54.000 0.143 0.000 0.841 177 D CB -0.379 40.606 40.800 0.308 0.000 0.953 177 D HN 0.380 nan 8.370 nan 0.000 0.478 178 Y N 2.002 122.205 120.300 -0.162 0.000 2.128 178 Y HA -0.242 4.308 4.550 0.000 0.000 0.284 178 Y C 2.189 177.819 175.900 -0.450 0.000 1.154 178 Y CA 1.252 59.199 58.100 -0.256 0.000 1.149 178 Y CB -0.395 38.009 38.460 -0.094 0.000 0.976 178 Y HN -0.236 nan 8.280 nan 0.000 0.505 179 V N 0.625 120.255 119.914 -0.475 0.000 2.427 179 V HA -0.288 3.832 4.120 0.000 0.000 0.248 179 V C 2.704 178.421 176.094 -0.628 0.000 1.051 179 V CA 1.676 63.610 62.300 -0.610 0.000 1.048 179 V CB -1.554 30.037 31.823 -0.387 0.000 0.666 179 V HN 0.591 nan 8.190 nan 0.000 0.456 180 A N -0.984 121.577 122.820 -0.431 0.000 1.933 180 A HA -0.298 4.022 4.320 0.000 0.000 0.218 180 A C 2.430 179.686 177.584 -0.546 0.000 1.175 180 A CA 2.098 53.930 52.037 -0.342 0.000 0.628 180 A CB -1.140 17.802 19.000 -0.098 0.000 0.814 180 A HN 0.623 nan 8.150 nan 0.000 0.444 181 C N -1.046 117.699 119.300 -0.924 0.000 2.453 181 C HA -0.141 4.319 4.460 0.000 0.000 0.277 181 C C 2.889 177.369 174.990 -0.850 0.000 1.262 181 C CA 1.194 59.515 59.018 -1.163 0.000 1.718 181 C CB -1.710 25.212 27.740 -1.362 0.000 2.031 181 C HN 0.691 nan 8.230 nan 0.000 0.480 182 C N 0.351 119.016 119.300 -1.058 0.000 2.429 182 C HA -0.071 4.389 4.460 0.000 0.000 0.277 182 C C 2.675 177.048 174.990 -1.029 0.000 1.262 182 C CA 1.422 59.675 59.018 -1.275 0.000 1.733 182 C CB -1.390 24.996 27.740 -2.257 0.000 2.010 182 C HN 0.589 nan 8.230 nan 0.000 0.483 183 V N 0.988 120.369 119.914 -0.888 0.000 2.295 183 V HA -0.250 3.870 4.120 0.000 0.000 0.246 183 V C 2.519 178.490 176.094 -0.205 0.000 1.049 183 V CA 2.196 64.267 62.300 -0.382 0.000 1.024 183 V CB -0.650 31.030 31.823 -0.237 0.000 0.648 183 V HN 0.560 nan 8.190 nan 0.000 0.447 184 K N -0.370 119.886 120.400 -0.240 0.000 2.097 184 K HA -0.102 4.218 4.320 0.000 0.000 0.205 184 K C 2.141 178.668 176.600 -0.121 0.000 1.050 184 K CA 1.236 57.444 56.287 -0.131 0.000 0.938 184 K CB -0.185 32.266 32.500 -0.082 0.000 0.718 184 K HN 0.358 nan 8.250 nan 0.000 0.442 185 L N 0.388 121.477 121.223 -0.224 0.000 2.012 185 L HA -0.209 4.131 4.340 0.000 0.000 0.210 185 L C 2.779 179.661 176.870 0.020 0.000 1.073 185 L CA 1.509 56.215 54.840 -0.224 0.000 0.748 185 L CB -0.394 41.343 42.059 -0.536 0.000 0.891 185 L HN 0.249 nan 8.230 nan 0.000 0.431 186 R N 0.133 120.682 120.500 0.080 0.000 2.066 186 R HA -0.154 4.186 4.340 0.000 0.000 0.232 186 R C 2.333 178.721 176.300 0.146 0.000 1.131 186 R CA 1.398 57.618 56.100 0.199 0.000 0.955 186 R CB -0.258 30.203 30.300 0.268 0.000 0.851 186 R HN 0.312 nan 8.270 nan 0.000 0.432 187 A N 1.148 124.024 122.820 0.092 0.000 1.877 187 A HA -0.130 4.190 4.320 0.000 0.000 0.216 187 A C 2.212 179.873 177.584 0.128 0.000 1.186 187 A CA 1.305 53.396 52.037 0.090 0.000 0.620 187 A CB -0.585 18.439 19.000 0.040 0.000 0.822 187 A HN 0.370 nan 8.150 nan 0.000 0.443 188 L N -0.882 120.404 121.223 0.105 0.000 2.093 188 L HA -0.131 4.209 4.340 0.000 0.000 0.208 188 L C 2.734 179.741 176.870 0.229 0.000 1.085 188 L CA 1.627 56.560 54.840 0.155 0.000 0.755 188 L CB -0.650 41.451 42.059 0.070 0.000 0.904 188 L HN 0.347 nan 8.230 nan 0.000 0.435 189 T N -1.112 113.554 114.554 0.187 0.000 2.821 189 T HA -0.155 4.196 4.350 0.000 0.000 0.267 189 T C 1.402 176.248 174.700 0.244 0.000 1.046 189 T CA 1.253 63.477 62.100 0.207 0.000 1.139 189 T CB -0.189 68.808 68.868 0.215 0.000 0.871 189 T HN 0.291 nan 8.240 nan 0.000 0.454 190 D N 0.726 121.257 120.400 0.218 0.000 2.123 190 D HA -0.069 4.572 4.640 0.000 0.000 0.196 190 D C 1.690 178.153 176.300 0.272 0.000 0.992 190 D CA 0.774 54.897 54.000 0.204 0.000 0.833 190 D CB -0.421 40.481 40.800 0.170 0.000 0.954 190 D HN 0.302 nan 8.370 nan 0.000 0.455 191 F N 0.680 120.722 119.950 0.153 0.000 2.113 191 F HA -0.136 4.391 4.527 0.000 0.000 0.297 191 F C 2.073 178.024 175.800 0.251 0.000 1.103 191 F CA 0.755 58.854 58.000 0.166 0.000 1.248 191 F CB -0.827 38.248 39.000 0.125 0.000 0.999 191 F HN -0.106 nan 8.300 nan 0.000 0.475 192 F N 1.424 121.364 119.950 -0.017 0.000 2.126 192 F HA -0.177 4.350 4.527 0.000 0.000 0.299 192 F C 2.502 178.236 175.800 -0.109 0.000 1.096 192 F CA 1.914 59.892 58.000 -0.036 0.000 1.255 192 F CB -0.478 38.576 39.000 0.090 0.000 0.997 192 F HN -0.141 nan 8.300 nan 0.000 0.479 193 R N 0.173 120.790 120.500 0.194 0.000 2.193 193 R HA -0.132 4.208 4.340 0.000 0.000 0.229 193 R C 1.986 178.238 176.300 -0.080 0.000 1.110 193 R CA 1.365 57.511 56.100 0.076 0.000 0.988 193 R CB -0.257 30.116 30.300 0.122 0.000 0.871 193 R HN 0.311 nan 8.270 nan 0.000 0.458 194 K N -0.259 120.088 120.400 -0.089 0.000 2.365 194 K HA -0.003 4.317 4.320 0.000 0.000 0.199 194 K C 1.608 178.028 176.600 -0.301 0.000 1.045 194 K CA 0.661 56.898 56.287 -0.083 0.000 0.962 194 K CB 0.295 32.834 32.500 0.066 0.000 0.759 194 K HN -0.004 nan 8.250 nan 0.000 0.469 195 R N 0.284 120.406 120.500 -0.630 0.000 2.307 195 R HA 0.033 4.373 4.340 0.000 0.000 0.200 195 R C 0.172 175.709 176.300 -1.271 0.000 0.893 195 R CA 0.275 55.734 56.100 -1.069 0.000 1.042 195 R CB -0.032 29.468 30.300 -1.333 0.000 1.059 195 R HN 0.054 nan 8.270 nan 0.000 0.530 196 D N 1.535 121.403 120.400 -0.887 0.000 2.608 196 D HA -0.007 4.634 4.640 0.000 0.000 0.224 196 D C 0.859 176.941 176.300 -0.363 0.000 1.123 196 D CA 0.034 53.680 54.000 -0.590 0.000 1.030 196 D CB -0.012 40.591 40.800 -0.329 0.000 1.093 196 D HN 0.112 nan 8.370 nan 0.000 0.497 197 H N 1.634 120.593 119.070 -0.186 0.000 2.426 197 H HA -0.114 4.442 4.556 0.000 0.000 0.298 197 H C 1.494 176.781 175.328 -0.069 0.000 1.107 197 H CA 0.894 56.873 56.048 -0.114 0.000 1.298 197 H CB 0.379 30.073 29.762 -0.114 0.000 1.377 197 H HN 0.437 nan 8.280 nan 0.000 0.519 198 L N 0.500 121.741 121.223 0.029 0.000 2.607 198 L HA 0.019 4.359 4.340 0.000 0.000 0.228 198 L C 0.295 177.174 176.870 0.016 0.000 1.123 198 L CA 0.013 54.867 54.840 0.023 0.000 0.890 198 L CB 0.124 42.192 42.059 0.016 0.000 1.103 198 L HN 0.026 nan 8.230 nan 0.000 0.468 199 Q N 1.433 121.237 119.800 0.007 0.000 2.439 199 Q HA -0.255 4.085 4.340 0.000 0.000 0.325 199 Q C 0.832 176.859 176.000 0.046 0.000 1.372 199 Q CA 1.155 56.977 55.803 0.032 0.000 0.909 199 Q CB -1.615 27.141 28.738 0.031 0.000 1.167 199 Q HN 0.802 nan 8.270 nan 0.000 0.418 200 Q N -1.974 117.856 119.800 0.050 0.000 2.247 200 Q HA 0.397 4.737 4.340 0.000 0.000 0.211 200 Q C 1.031 177.085 176.000 0.089 0.000 0.861 200 Q CA 0.464 56.300 55.803 0.054 0.000 0.949 200 Q CB 0.761 29.520 28.738 0.035 0.000 1.115 200 Q HN 0.453 nan 8.270 nan 0.000 0.507 201 G N 1.344 110.239 108.800 0.158 0.000 2.141 201 G HA2 -0.276 3.684 3.960 0.000 0.000 0.231 201 G HA3 -0.276 3.684 3.960 0.000 0.000 0.231 201 G C 0.044 175.136 174.900 0.321 0.000 0.984 201 G CA 0.253 45.478 45.100 0.209 0.000 0.660 201 G HN 0.772 nan 8.290 nan 0.000 0.525 202 S N -1.408 114.475 115.700 0.305 0.000 2.556 202 S HA 1.019 5.489 4.470 0.000 0.000 0.271 202 S C -0.525 174.053 174.600 -0.036 0.000 1.135 202 S CA 0.245 58.606 58.200 0.269 0.000 0.858 202 S CB 2.549 65.824 63.200 0.125 0.000 1.114 202 S HN 2.118 nan 8.310 nan 0.000 0.468 203 A N 1.435 124.157 122.820 -0.164 0.000 2.566 203 A HA 0.742 5.062 4.320 0.000 0.000 0.297 203 A C -1.197 176.145 177.584 -0.404 0.000 1.059 203 A CA -0.765 50.936 52.037 -0.561 0.000 0.691 203 A CB 1.269 19.479 19.000 -1.316 0.000 1.282 203 A HN 0.929 nan 8.150 nan 0.000 0.401 204 N N 0.392 118.830 118.700 -0.437 0.000 2.456 204 N HA 0.751 5.491 4.740 0.000 0.000 0.288 204 N C -1.410 173.864 175.510 -0.393 0.000 1.059 204 N CA 0.051 52.972 53.050 -0.214 0.000 0.946 204 N CB 0.388 38.808 38.487 -0.112 0.000 1.150 204 N HN 0.370 nan 8.380 nan 0.000 0.479 205 F N 2.712 122.645 119.950 -0.028 0.000 2.540 205 F HA 0.483 5.011 4.527 0.000 0.000 0.317 205 F C -0.136 175.716 175.800 0.085 0.000 1.104 205 F CA -0.987 57.042 58.000 0.048 0.000 0.913 205 F CB 1.147 40.254 39.000 0.178 0.000 1.170 205 F HN 0.187 nan 8.300 nan 0.000 0.450 206 I N 3.229 123.979 120.570 0.300 0.000 2.428 206 I HA 0.008 4.178 4.170 0.000 0.000 0.289 206 I C 1.282 177.597 176.117 0.329 0.000 1.019 206 I CA -0.346 61.098 61.300 0.240 0.000 1.351 206 I CB 0.633 38.738 38.000 0.175 0.000 1.412 206 I HN 0.812 nan 8.210 nan 0.000 0.513 207 Y N 4.832 125.219 120.300 0.145 0.000 2.062 207 Y HA -0.419 4.131 4.550 -0.000 0.000 0.276 207 Y C 2.180 178.213 175.900 0.222 0.000 1.189 207 Y CA 2.595 60.788 58.100 0.154 0.000 1.130 207 Y CB 0.121 38.625 38.460 0.074 0.000 0.959 207 Y HN 0.760 nan 8.280 nan 0.000 0.499 208 D N -0.507 119.925 120.400 0.055 0.000 2.123 208 D HA -0.250 4.390 4.640 0.000 0.000 0.196 208 D C 1.790 178.084 176.300 -0.011 0.000 0.992 208 D CA 1.831 55.782 54.000 -0.082 0.000 0.833 208 D CB -0.386 40.426 40.800 0.020 0.000 0.954 208 D HN 0.543 nan 8.370 nan 0.000 0.455 209 D N -1.362 119.120 120.400 0.136 0.000 2.117 209 D HA -0.192 4.448 4.640 0.000 0.000 0.198 209 D C 1.810 178.308 176.300 0.330 0.000 0.982 209 D CA 0.740 54.873 54.000 0.223 0.000 0.828 209 D CB -0.385 40.603 40.800 0.314 0.000 0.967 209 D HN 0.306 nan 8.370 nan 0.000 0.464 210 F N 0.831 120.927 119.950 0.244 0.000 2.091 210 F HA -0.147 4.380 4.527 -0.000 0.000 0.299 210 F C 1.944 177.734 175.800 -0.016 0.000 1.103 210 F CA 1.460 59.583 58.000 0.205 0.000 1.228 210 F CB -0.337 38.714 39.000 0.086 0.000 0.984 210 F HN 0.007 nan 8.300 nan 0.000 0.477 211 L N -0.077 121.089 121.223 -0.096 0.000 2.056 211 L HA -0.235 4.106 4.340 0.000 0.000 0.207 211 L C 2.639 179.323 176.870 -0.310 0.000 1.078 211 L CA 1.776 56.455 54.840 -0.269 0.000 0.749 211 L CB -0.916 40.966 42.059 -0.296 0.000 0.901 211 L HN 0.327 nan 8.230 nan 0.000 0.433 212 Q N 0.174 119.820 119.800 -0.257 0.000 2.061 212 Q HA -0.195 4.145 4.340 0.000 0.000 0.204 212 Q C 2.123 177.846 176.000 -0.462 0.000 0.984 212 Q CA 2.002 57.636 55.803 -0.281 0.000 0.846 212 Q CB -0.275 28.343 28.738 -0.199 0.000 0.902 212 Q HN 0.499 nan 8.270 nan 0.000 0.421 213 G N -0.317 108.001 108.800 -0.802 0.000 2.408 213 G HA2 -0.273 3.687 3.960 0.000 0.000 0.217 213 G HA3 -0.273 3.687 3.960 0.000 0.000 0.217 213 G C 1.492 175.817 174.900 -0.958 0.000 1.150 213 G CA 1.430 45.612 45.100 -1.529 0.000 0.776 213 G HN 0.589 nan 8.290 nan 0.000 0.542 214 T N -1.910 112.211 114.554 -0.721 0.000 2.978 214 T HA 0.106 4.456 4.350 0.000 0.000 0.262 214 T C 2.329 176.841 174.700 -0.313 0.000 1.063 214 T CA 0.650 62.473 62.100 -0.462 0.000 1.140 214 T CB -0.097 68.421 68.868 -0.583 0.000 0.886 214 T HN 0.030 nan 8.240 nan 0.000 0.470 215 M N 1.511 120.930 119.600 -0.300 0.000 2.394 215 M HA 0.302 4.782 4.480 0.000 0.000 0.264 215 M C 2.684 178.887 176.300 -0.163 0.000 1.073 215 M CA 1.033 56.217 55.300 -0.194 0.000 1.111 215 M CB -1.318 31.180 32.600 -0.170 0.000 1.401 215 M HN 0.517 nan 8.290 nan 0.000 0.448 216 A N 0.451 123.151 122.820 -0.200 0.000 2.067 216 A HA -0.001 4.319 4.320 0.000 0.000 0.219 216 A C 1.312 178.838 177.584 -0.097 0.000 1.158 216 A CA 0.658 52.610 52.037 -0.142 0.000 0.661 216 A CB -0.262 18.639 19.000 -0.165 0.000 0.801 216 A HN 0.265 nan 8.150 nan 0.000 0.452 217 I N 0.000 120.503 120.570 -0.112 0.000 2.984 217 I HA 0.000 4.170 4.170 0.000 0.000 0.288 217 I CA 0.000 61.258 61.300 -0.070 0.000 1.566 217 I CB 0.000 37.958 38.000 -0.070 0.000 1.214 217 I HN 0.000 nan 8.210 nan 0.000 0.494