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 1zlb_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLWQFGKMIN YVMGESGVLQ YLSYGcYcGL GGQGQPTDAT DRccFVHDcc DATA SEQUENCE YGKVTGcNPK IDSYTYSKKN GDVVcGGDNP cKKQIcEcDR VATTcFRDNK DATA SEQUENCE DTYDIKYWFY GAKNcQEKSE Pc 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.648 174.600 0.080 0.000 1.055 1 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 1 S CB 0.000 63.265 63.200 0.108 0.000 0.593 2 L N -0.078 121.162 121.223 0.028 0.000 2.201 2 L HA -0.015 4.324 4.340 -0.000 0.000 0.212 2 L C 2.089 178.989 176.870 0.050 0.000 1.105 2 L CA 1.501 56.394 54.840 0.089 0.000 0.775 2 L CB -0.519 41.511 42.059 -0.048 0.000 0.913 2 L HN 0.777 nan 8.230 nan 0.000 0.440 3 W N 0.364 121.739 121.300 0.125 0.000 2.335 3 W HA -0.235 4.425 4.660 -0.001 0.000 0.311 3 W C 2.707 179.284 176.519 0.097 0.000 1.213 3 W CA 0.793 58.194 57.345 0.093 0.000 1.274 3 W CB -0.529 28.962 29.460 0.052 0.000 1.148 3 W HN 0.140 nan 8.180 nan 0.000 0.498 4 Q N -0.850 119.103 119.800 0.255 0.000 2.119 4 Q HA -0.190 4.150 4.340 -0.000 0.000 0.201 4 Q C 2.167 178.288 176.000 0.202 0.000 0.972 4 Q CA 1.369 57.246 55.803 0.125 0.000 0.847 4 Q CB -0.686 27.892 28.738 -0.267 0.000 0.903 4 Q HN 0.242 nan 8.270 nan 0.000 0.433 5 F N 1.189 121.202 119.950 0.105 0.000 2.126 5 F HA -0.103 4.425 4.527 0.001 0.000 0.299 5 F C 2.020 177.885 175.800 0.110 0.000 1.096 5 F CA 1.654 59.728 58.000 0.124 0.000 1.255 5 F CB -0.862 38.240 39.000 0.170 0.000 0.997 5 F HN 0.016 nan 8.300 nan 0.000 0.479 6 G N 0.442 109.319 108.800 0.128 0.000 2.418 6 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 6 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 6 G C 1.821 176.780 174.900 0.099 0.000 1.158 6 G CA 0.566 45.684 45.100 0.031 0.000 0.771 6 G HN 0.189 nan 8.290 nan 0.000 0.545 7 K N -0.041 120.468 120.400 0.182 0.000 2.097 7 K HA 0.044 4.364 4.320 -0.000 0.000 0.206 7 K C 2.361 179.103 176.600 0.237 0.000 1.049 7 K CA 0.791 57.209 56.287 0.220 0.000 0.933 7 K CB -0.545 32.125 32.500 0.283 0.000 0.717 7 K HN 0.383 nan 8.250 nan 0.000 0.442 8 M N 0.436 120.154 119.600 0.197 0.000 2.086 8 M HA -0.130 4.350 4.480 -0.000 0.000 0.261 8 M C 2.070 178.475 176.300 0.175 0.000 1.067 8 M CA 1.428 56.851 55.300 0.205 0.000 1.116 8 M CB -0.096 32.582 32.600 0.130 0.000 1.348 8 M HN 0.006 nan 8.290 nan 0.000 0.407 9 I N 0.550 121.152 120.570 0.054 0.000 2.208 9 I HA -0.353 3.817 4.170 -0.000 0.000 0.245 9 I C 1.831 177.978 176.117 0.049 0.000 1.097 9 I CA 1.124 62.417 61.300 -0.012 0.000 1.363 9 I CB -0.693 37.212 38.000 -0.158 0.000 1.051 9 I HN 0.359 nan 8.210 nan 0.000 0.413 10 N N 0.005 118.762 118.700 0.095 0.000 2.223 10 N HA -0.222 4.518 4.740 -0.000 0.000 0.185 10 N C 1.753 177.348 175.510 0.142 0.000 1.016 10 N CA 1.214 54.330 53.050 0.110 0.000 0.863 10 N CB -0.412 38.152 38.487 0.128 0.000 0.983 10 N HN 0.373 nan 8.380 nan 0.000 0.429 11 Y N 0.913 121.255 120.300 0.070 0.000 2.220 11 Y HA -0.052 4.498 4.550 0.000 0.000 0.291 11 Y C 2.078 178.008 175.900 0.050 0.000 1.129 11 Y CA 1.007 59.151 58.100 0.074 0.000 1.161 11 Y CB -0.125 38.407 38.460 0.121 0.000 0.997 11 Y HN -0.183 nan 8.280 nan 0.000 0.522 12 V N -0.618 119.330 119.914 0.056 0.000 2.599 12 V HA -0.176 3.944 4.120 -0.000 0.000 0.245 12 V C 1.740 177.794 176.094 -0.066 0.000 1.046 12 V CA 1.383 63.663 62.300 -0.033 0.000 1.065 12 V CB -0.251 31.599 31.823 0.044 0.000 0.703 12 V HN 0.332 nan 8.190 nan 0.000 0.464 13 M N -0.599 118.977 119.600 -0.041 0.000 2.414 13 M HA 0.415 4.895 4.480 -0.000 0.000 0.251 13 M C 0.971 177.249 176.300 -0.037 0.000 1.116 13 M CA 0.780 56.053 55.300 -0.045 0.000 1.056 13 M CB -0.079 32.486 32.600 -0.058 0.000 1.388 13 M HN 0.435 nan 8.290 nan 0.000 0.487 14 G N 1.064 109.844 108.800 -0.033 0.000 2.619 14 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.686 14 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.686 14 G C 0.202 175.107 174.900 0.008 0.000 1.256 14 G CA -0.038 45.047 45.100 -0.026 0.000 0.826 14 G HN 0.239 nan 8.290 nan 0.000 0.619 15 E N 0.099 120.308 120.200 0.014 0.000 2.147 15 E HA -0.115 4.235 4.350 -0.000 0.000 0.199 15 E C 2.395 179.014 176.600 0.032 0.000 1.005 15 E CA 2.670 59.091 56.400 0.034 0.000 0.810 15 E CB -0.327 29.390 29.700 0.028 0.000 0.736 15 E HN 0.549 nan 8.360 nan 0.000 0.460 16 S N -0.760 114.942 115.700 0.003 0.000 2.607 16 S HA 0.097 4.567 4.470 -0.000 0.000 0.224 16 S C 1.520 176.124 174.600 0.007 0.000 0.969 16 S CA 0.409 58.605 58.200 -0.006 0.000 0.927 16 S CB 0.037 63.192 63.200 -0.076 0.000 0.772 16 S HN 0.515 nan 8.310 nan 0.000 0.533 17 G N 1.759 110.582 108.800 0.038 0.000 2.403 17 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.216 17 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.216 17 G C 1.575 176.555 174.900 0.134 0.000 1.154 17 G CA 1.022 46.185 45.100 0.105 0.000 0.784 17 G HN 0.519 nan 8.290 nan 0.000 0.538 18 V N -0.497 119.474 119.914 0.095 0.000 2.287 18 V HA -0.119 4.001 4.120 -0.000 0.000 0.248 18 V C 2.596 178.786 176.094 0.159 0.000 1.053 18 V CA 1.605 63.959 62.300 0.090 0.000 1.027 18 V CB -0.851 31.027 31.823 0.092 0.000 0.646 18 V HN 0.200 nan 8.190 nan 0.000 0.447 19 L N 0.240 121.591 121.223 0.214 0.000 2.156 19 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 19 L C 2.644 179.828 176.870 0.523 0.000 1.095 19 L CA 1.815 56.890 54.840 0.392 0.000 0.770 19 L CB -0.844 41.465 42.059 0.417 0.000 0.914 19 L HN 0.373 nan 8.230 nan 0.000 0.439 20 Q N -2.021 117.886 119.800 0.177 0.000 2.170 20 Q HA -0.193 4.146 4.340 -0.000 0.000 0.203 20 Q C 1.302 177.179 176.000 -0.206 0.000 0.976 20 Q CA 1.916 57.623 55.803 -0.159 0.000 0.858 20 Q CB -0.020 28.334 28.738 -0.639 0.000 0.907 20 Q HN 0.561 nan 8.270 nan 0.000 0.433 21 Y N -1.754 118.525 120.300 -0.036 0.000 2.430 21 Y HA 0.197 4.747 4.550 0.000 0.000 0.248 21 Y C 0.977 176.798 175.900 -0.131 0.000 1.108 21 Y CA 0.077 58.034 58.100 -0.239 0.000 1.264 21 Y CB 0.887 38.944 38.460 -0.671 0.000 1.172 21 Y HN -0.040 nan 8.280 nan 0.000 0.520 22 L N -0.953 120.304 121.223 0.057 0.000 2.818 22 L HA 0.268 4.607 4.340 -0.000 0.000 0.243 22 L C 0.370 177.178 176.870 -0.104 0.000 1.185 22 L CA 0.115 54.962 54.840 0.013 0.000 0.988 22 L CB 0.617 42.684 42.059 0.013 0.000 1.292 22 L HN -0.125 nan 8.230 nan 0.000 0.519 23 S N 0.081 115.593 115.700 -0.314 0.000 2.745 23 S HA 0.487 4.957 4.470 -0.000 0.000 0.283 23 S C -1.493 172.945 174.600 -0.271 0.000 1.170 23 S CA -0.312 57.557 58.200 -0.552 0.000 1.119 23 S CB 0.539 62.897 63.200 -1.404 0.000 1.035 23 S HN 0.183 nan 8.310 nan 0.000 0.483 24 Y N 3.710 123.911 120.300 -0.165 0.000 2.482 24 Y HA 0.534 5.083 4.550 -0.001 0.000 0.334 24 Y C 0.360 176.236 175.900 -0.041 0.000 1.091 24 Y CA 0.515 58.577 58.100 -0.065 0.000 1.027 24 Y CB 1.173 39.580 38.460 -0.087 0.000 1.306 24 Y HN 1.025 nan 8.280 nan 0.000 0.446 25 G N 2.333 110.896 108.800 -0.395 0.000 2.578 25 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.275 25 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.275 25 G C 0.669 175.569 174.900 -0.001 0.000 1.271 25 G CA 0.123 45.029 45.100 -0.323 0.000 0.941 25 G HN 1.064 nan 8.290 nan 0.000 0.564 26 c N -1.392 117.216 118.600 0.013 0.000 2.673 26 c HA 0.438 5.008 4.570 -0.000 0.000 0.264 26 c C 1.742 175.629 174.090 -0.340 0.000 1.304 26 c CA 1.248 57.521 56.329 -0.094 0.000 1.727 26 c CB -1.029 41.433 42.510 -0.080 0.000 1.932 26 c HN 0.489 nan 8.230 nan 0.000 0.563 27 Y N -1.704 118.670 120.300 0.122 0.000 2.499 27 Y HA 0.267 4.817 4.550 -0.000 0.000 0.253 27 Y C 1.143 177.138 175.900 0.157 0.000 1.105 27 Y CA -0.426 57.766 58.100 0.154 0.000 1.240 27 Y CB -0.006 38.597 38.460 0.238 0.000 1.289 27 Y HN 0.095 nan 8.280 nan 0.000 0.534 28 c N 2.012 120.773 118.600 0.268 0.000 2.464 28 c HA 0.688 5.258 4.570 -0.000 0.000 0.370 28 c C 1.172 175.342 174.090 0.133 0.000 1.267 28 c CA 0.563 57.038 56.329 0.244 0.000 1.781 28 c CB -0.686 41.968 42.510 0.240 0.000 2.431 28 c HN 0.841 nan 8.230 nan 0.000 0.556 29 G N 3.328 112.219 108.800 0.151 0.000 2.295 29 G HA2 0.056 4.016 3.960 -0.000 0.000 0.195 29 G HA3 0.056 4.016 3.960 -0.000 0.000 0.195 29 G C -1.503 173.479 174.900 0.137 0.000 1.269 29 G CA -0.721 44.445 45.100 0.110 0.000 1.170 29 G HN 0.639 nan 8.290 nan 0.000 0.511 30 L N 0.238 121.514 121.223 0.089 0.000 2.376 30 L HA 0.640 4.980 4.340 -0.000 0.000 0.258 30 L C 1.255 178.156 176.870 0.053 0.000 1.013 30 L CA 0.079 54.967 54.840 0.080 0.000 0.822 30 L CB 2.125 44.235 42.059 0.085 0.000 1.388 30 L HN 2.444 nan 8.230 nan 0.000 0.413 31 G N 1.147 109.982 108.800 0.057 0.000 2.221 31 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.265 31 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.265 31 G C 0.449 175.344 174.900 -0.008 0.000 1.041 31 G CA 0.122 45.244 45.100 0.036 0.000 0.807 31 G HN 1.025 nan 8.290 nan 0.000 0.502 32 G N -0.869 107.899 108.800 -0.053 0.000 2.684 32 G HA2 0.602 4.562 3.960 -0.000 0.000 0.255 32 G HA3 0.602 4.562 3.960 -0.000 0.000 0.255 32 G C 0.153 174.835 174.900 -0.364 0.000 1.219 32 G CA 0.548 45.430 45.100 -0.365 0.000 0.901 32 G HN 1.333 nan 8.290 nan 0.000 0.548 33 Q N -1.413 118.083 119.800 -0.507 0.000 2.501 33 Q HA 0.648 4.988 4.340 -0.000 0.000 0.288 33 Q C 0.186 176.101 176.000 -0.140 0.000 1.051 33 Q CA -0.538 55.167 55.803 -0.163 0.000 0.788 33 Q CB 1.652 30.347 28.738 -0.071 0.000 1.469 33 Q HN 1.960 nan 8.270 nan 0.000 0.416 34 G N 0.819 109.682 108.800 0.104 0.000 2.542 34 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.235 34 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.235 34 G C -1.030 174.036 174.900 0.277 0.000 1.286 34 G CA -0.327 44.852 45.100 0.131 0.000 0.904 34 G HN 0.635 nan 8.290 nan 0.000 0.577 35 Q N 0.877 120.789 119.800 0.185 0.000 2.293 35 Q HA 0.495 4.835 4.340 -0.000 0.000 0.261 35 Q C -2.366 173.721 176.000 0.145 0.000 0.960 35 Q CA -1.627 54.248 55.803 0.119 0.000 0.882 35 Q CB 1.540 30.295 28.738 0.028 0.000 1.275 35 Q HN 0.334 nan 8.270 nan 0.000 0.445 36 P HA -0.049 nan 4.420 nan 0.000 0.265 36 P C 0.784 178.031 177.300 -0.090 0.000 1.193 36 P CA 0.423 63.543 63.100 0.032 0.000 0.765 36 P CB 0.604 32.209 31.700 -0.158 0.000 0.823 37 T N -1.353 113.072 114.554 -0.215 0.000 3.014 37 T HA 0.037 4.387 4.350 -0.000 0.000 0.263 37 T C 0.385 174.850 174.700 -0.393 0.000 1.078 37 T CA 0.810 62.624 62.100 -0.478 0.000 1.135 37 T CB -0.383 67.717 68.868 -1.279 0.000 0.895 37 T HN 0.553 nan 8.240 nan 0.000 0.480 38 D N -0.947 119.307 120.400 -0.243 0.000 2.865 38 D HA 0.504 5.144 4.640 -0.000 0.000 0.343 38 D C 1.056 177.353 176.300 -0.004 0.000 1.372 38 D CA -0.181 53.762 54.000 -0.094 0.000 0.862 38 D CB 0.858 41.631 40.800 -0.044 0.000 1.425 38 D HN 0.033 nan 8.370 nan 0.000 0.501 39 A N -0.290 122.555 122.820 0.041 0.000 1.898 39 A HA -0.039 4.280 4.320 -0.000 0.000 0.216 39 A C 1.937 179.590 177.584 0.115 0.000 1.181 39 A CA 2.514 54.589 52.037 0.063 0.000 0.620 39 A CB -1.274 17.765 19.000 0.066 0.000 0.819 39 A HN 0.607 nan 8.150 nan 0.000 0.442 40 T N -0.105 114.531 114.554 0.137 0.000 2.684 40 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 40 T C 1.720 176.562 174.700 0.235 0.000 1.036 40 T CA 1.742 63.945 62.100 0.172 0.000 1.148 40 T CB -0.414 68.418 68.868 -0.060 0.000 0.863 40 T HN 0.549 nan 8.240 nan 0.000 0.436 41 D N 0.557 121.100 120.400 0.238 0.000 2.144 41 D HA -0.069 4.571 4.640 -0.000 0.000 0.199 41 D C 2.277 178.720 176.300 0.237 0.000 0.984 41 D CA 0.859 55.020 54.000 0.269 0.000 0.834 41 D CB -0.169 40.715 40.800 0.139 0.000 0.955 41 D HN 0.238 nan 8.370 nan 0.000 0.465 42 R N -0.561 120.020 120.500 0.135 0.000 2.120 42 R HA -0.098 4.242 4.340 -0.000 0.000 0.234 42 R C 2.300 178.703 176.300 0.171 0.000 1.123 42 R CA 1.435 57.595 56.100 0.100 0.000 0.975 42 R CB -0.435 29.873 30.300 0.013 0.000 0.866 42 R HN 0.240 nan 8.270 nan 0.000 0.446 43 c N -0.638 118.076 118.600 0.190 0.000 2.413 43 c HA -0.168 4.402 4.570 -0.000 0.000 0.276 43 c C 2.824 177.036 174.090 0.203 0.000 1.248 43 c CA 0.598 57.025 56.329 0.163 0.000 1.742 43 c CB -1.060 41.572 42.510 0.202 0.000 2.017 43 c HN 0.676 nan 8.230 nan 0.000 0.481 44 c N -0.293 118.509 118.600 0.338 0.000 2.440 44 c HA -0.069 4.501 4.570 -0.000 0.000 0.278 44 c C 2.421 176.676 174.090 0.275 0.000 1.295 44 c CA 0.676 57.215 56.329 0.351 0.000 1.738 44 c CB -1.640 41.125 42.510 0.425 0.000 1.987 44 c HN 0.679 nan 8.230 nan 0.000 0.492 45 F N 1.661 121.636 119.950 0.043 0.000 2.102 45 F HA -0.164 4.363 4.527 -0.001 0.000 0.298 45 F C 2.248 177.972 175.800 -0.126 0.000 1.105 45 F CA 1.858 59.719 58.000 -0.231 0.000 1.239 45 F CB -0.396 38.316 39.000 -0.481 0.000 0.991 45 F HN 0.012 nan 8.300 nan 0.000 0.474 46 V N 0.444 120.404 119.914 0.077 0.000 2.407 46 V HA -0.344 3.776 4.120 -0.000 0.000 0.248 46 V C 2.548 178.583 176.094 -0.099 0.000 1.055 46 V CA 2.307 64.593 62.300 -0.024 0.000 1.049 46 V CB -1.085 30.768 31.823 0.049 0.000 0.662 46 V HN 0.548 nan 8.190 nan 0.000 0.455 47 H N -0.164 118.809 119.070 -0.161 0.000 2.353 47 H HA -0.204 4.352 4.556 0.000 0.000 0.300 47 H C 2.224 177.337 175.328 -0.358 0.000 1.090 47 H CA 2.161 58.046 56.048 -0.271 0.000 1.327 47 H CB 0.053 29.654 29.762 -0.268 0.000 1.383 47 H HN 0.490 nan 8.280 nan 0.000 0.508 48 D N -0.066 120.174 120.400 -0.267 0.000 2.097 48 D HA -0.121 4.519 4.640 -0.000 0.000 0.195 48 D C 2.460 178.595 176.300 -0.275 0.000 0.989 48 D CA 1.349 55.181 54.000 -0.280 0.000 0.827 48 D CB -0.452 40.285 40.800 -0.105 0.000 0.966 48 D HN 0.352 nan 8.370 nan 0.000 0.456 49 c N -0.363 118.022 118.600 -0.358 0.000 2.422 49 c HA -0.099 4.470 4.570 -0.000 0.000 0.279 49 c C 3.082 177.069 174.090 -0.173 0.000 1.305 49 c CA 0.475 56.631 56.329 -0.289 0.000 1.757 49 c CB -1.221 41.072 42.510 -0.362 0.000 1.962 49 c HN 0.584 nan 8.230 nan 0.000 0.499 50 c N -0.186 118.305 118.600 -0.181 0.000 2.453 50 c HA -0.116 4.454 4.570 -0.000 0.000 0.277 50 c C 2.623 176.695 174.090 -0.030 0.000 1.262 50 c CA 0.984 57.243 56.329 -0.117 0.000 1.718 50 c CB -1.476 40.944 42.510 -0.148 0.000 2.031 50 c HN 0.641 nan 8.230 nan 0.000 0.480 51 Y N 1.411 121.520 120.300 -0.318 0.000 2.207 51 Y HA -0.007 4.543 4.550 -0.000 0.000 0.287 51 Y C 2.714 178.516 175.900 -0.164 0.000 1.156 51 Y CA 1.455 59.402 58.100 -0.256 0.000 1.182 51 Y CB -1.451 36.840 38.460 -0.282 0.000 0.979 51 Y HN 0.445 nan 8.280 nan 0.000 0.521 52 G N -0.603 108.202 108.800 0.009 0.000 2.471 52 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.219 52 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.219 52 G C 1.638 176.514 174.900 -0.040 0.000 1.125 52 G CA 0.467 45.551 45.100 -0.026 0.000 0.775 52 G HN 0.343 nan 8.290 nan 0.000 0.548 53 K N -0.204 120.167 120.400 -0.048 0.000 2.459 53 K HA 0.145 4.465 4.320 -0.000 0.000 0.193 53 K C 0.116 176.683 176.600 -0.055 0.000 1.030 53 K CA -0.172 56.085 56.287 -0.050 0.000 1.026 53 K CB 0.653 33.122 32.500 -0.052 0.000 0.809 53 K HN 0.130 nan 8.250 nan 0.000 0.504 54 V N 2.241 122.112 119.914 -0.070 0.000 2.356 54 V HA -0.012 4.108 4.120 -0.000 0.000 0.258 54 V C 1.239 177.288 176.094 -0.074 0.000 1.065 54 V CA 0.329 62.575 62.300 -0.089 0.000 0.935 54 V CB 0.762 32.493 31.823 -0.153 0.000 1.061 54 V HN 0.271 nan 8.190 nan 0.000 0.484 55 T N 2.134 116.655 114.554 -0.055 0.000 3.000 55 T HA 0.079 4.429 4.350 -0.000 0.000 0.248 55 T C 1.773 176.450 174.700 -0.038 0.000 1.034 55 T CA 0.978 63.052 62.100 -0.043 0.000 1.060 55 T CB 0.189 69.038 68.868 -0.032 0.000 0.983 55 T HN 0.652 nan 8.240 nan 0.000 0.482 56 G N 0.774 109.550 108.800 -0.040 0.000 2.650 56 G HA2 0.240 4.200 3.960 -0.000 0.000 0.214 56 G HA3 0.240 4.200 3.960 -0.000 0.000 0.214 56 G C 0.724 175.605 174.900 -0.031 0.000 1.136 56 G CA 0.791 45.872 45.100 -0.032 0.000 0.789 56 G HN 0.901 nan 8.290 nan 0.000 0.536 57 c N -2.394 116.180 118.600 -0.044 0.000 3.295 57 c HA 0.664 5.234 4.570 -0.000 0.000 0.341 57 c C -1.045 173.001 174.090 -0.073 0.000 1.418 57 c CA -1.707 54.595 56.329 -0.045 0.000 1.240 57 c CB 1.486 43.974 42.510 -0.036 0.000 1.562 57 c HN 0.054 nan 8.230 nan 0.000 0.457 58 N N 1.864 120.521 118.700 -0.073 0.000 2.501 58 N HA 0.451 5.191 4.740 -0.000 0.000 0.245 58 N C -1.533 173.878 175.510 -0.165 0.000 0.974 58 N CA -2.023 50.970 53.050 -0.096 0.000 0.941 58 N CB 1.756 40.214 38.487 -0.049 0.000 1.122 58 N HN 0.615 nan 8.380 nan 0.000 0.507 59 P HA -0.063 nan 4.420 nan 0.000 0.223 59 P C 0.584 177.590 177.300 -0.489 0.000 1.151 59 P CA 0.997 63.726 63.100 -0.618 0.000 0.787 59 P CB 0.742 31.686 31.700 -1.260 0.000 0.788 60 K N -0.673 119.589 120.400 -0.230 0.000 2.062 60 K HA -0.010 4.310 4.320 -0.000 0.000 0.205 60 K C 1.978 178.559 176.600 -0.031 0.000 1.051 60 K CA 1.047 57.313 56.287 -0.034 0.000 0.941 60 K CB -0.128 32.383 32.500 0.018 0.000 0.719 60 K HN 0.128 nan 8.250 nan 0.000 0.440 61 I N 0.620 121.177 120.570 -0.022 0.000 3.172 61 I HA 0.038 4.208 4.170 -0.000 0.000 0.278 61 I C 0.134 176.283 176.117 0.053 0.000 1.174 61 I CA 0.400 61.727 61.300 0.046 0.000 1.445 61 I CB -0.462 37.567 38.000 0.048 0.000 1.175 61 I HN 0.001 nan 8.210 nan 0.000 0.447 62 D N 1.787 122.189 120.400 0.003 0.000 2.341 62 D HA 0.175 4.815 4.640 -0.000 0.000 0.245 62 D C 0.030 176.321 176.300 -0.016 0.000 1.106 62 D CA 0.295 54.300 54.000 0.007 0.000 0.905 62 D CB 1.181 41.979 40.800 -0.003 0.000 1.202 62 D HN -0.119 nan 8.370 nan 0.000 0.426 63 S N 1.028 116.719 115.700 -0.016 0.000 2.475 63 S HA 0.342 4.812 4.470 -0.000 0.000 0.281 63 S C -0.338 174.247 174.600 -0.025 0.000 1.198 63 S CA -0.730 57.417 58.200 -0.088 0.000 1.063 63 S CB 0.204 63.384 63.200 -0.032 0.000 0.972 63 S HN 0.325 nan 8.310 nan 0.000 0.486 64 Y N 0.505 120.861 120.300 0.093 0.000 2.612 64 Y HA 0.790 5.340 4.550 -0.001 0.000 0.334 64 Y C 0.125 176.119 175.900 0.156 0.000 1.227 64 Y CA -1.502 56.652 58.100 0.089 0.000 1.356 64 Y CB -0.334 38.157 38.460 0.052 0.000 1.534 64 Y HN 0.323 nan 8.280 nan 0.000 0.576 65 T N 2.309 117.147 114.554 0.473 0.000 2.779 65 T HA 0.541 4.890 4.350 -0.000 0.000 0.280 65 T C -1.644 173.313 174.700 0.427 0.000 0.987 65 T CA -0.473 61.831 62.100 0.341 0.000 0.966 65 T CB 0.070 69.036 68.868 0.163 0.000 0.933 65 T HN 0.674 nan 8.240 nan 0.000 0.442 66 Y N -0.078 120.325 120.300 0.172 0.000 2.609 66 Y HA 0.761 5.311 4.550 -0.001 0.000 0.336 66 Y C -0.577 175.353 175.900 0.049 0.000 1.129 66 Y CA -1.707 56.459 58.100 0.110 0.000 1.040 66 Y CB 0.741 39.299 38.460 0.163 0.000 1.310 66 Y HN 0.563 nan 8.280 nan 0.000 0.460 67 S N 1.366 117.070 115.700 0.007 0.000 2.537 67 S HA 0.782 5.252 4.470 -0.000 0.000 0.301 67 S C -1.215 173.369 174.600 -0.026 0.000 1.092 67 S CA -0.992 57.149 58.200 -0.098 0.000 1.048 67 S CB 1.730 64.911 63.200 -0.033 0.000 1.053 67 S HN 0.684 nan 8.310 nan 0.000 0.501 68 K N 1.462 121.752 120.400 -0.183 0.000 2.705 68 K HA 0.402 4.722 4.320 -0.000 0.000 0.238 68 K C -1.334 175.140 176.600 -0.209 0.000 0.996 68 K CA -0.286 55.764 56.287 -0.395 0.000 1.007 68 K CB 1.529 33.458 32.500 -0.952 0.000 1.206 68 K HN 0.700 nan 8.250 nan 0.000 0.488 69 K N 1.856 122.289 120.400 0.056 0.000 2.525 69 K HA 0.238 4.558 4.320 -0.000 0.000 0.254 69 K C -0.704 176.028 176.600 0.220 0.000 0.934 69 K CA -0.572 55.788 56.287 0.120 0.000 0.802 69 K CB 0.977 33.508 32.500 0.053 0.000 1.295 69 K HN 0.443 nan 8.250 nan 0.000 0.433 70 N N 2.224 121.047 118.700 0.204 0.000 2.716 70 N HA -0.227 4.513 4.740 -0.000 0.000 0.250 70 N C 0.458 176.039 175.510 0.119 0.000 1.033 70 N CA 1.710 54.840 53.050 0.132 0.000 0.727 70 N CB -1.218 37.316 38.487 0.077 0.000 0.950 70 N HN 1.083 nan 8.380 nan 0.000 0.541 71 G N -1.917 106.978 108.800 0.160 0.000 2.176 71 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.253 71 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.253 71 G C -0.196 174.740 174.900 0.061 0.000 0.979 71 G CA 0.656 45.664 45.100 -0.152 0.000 0.641 71 G HN 0.575 nan 8.290 nan 0.000 0.530 72 D N -1.330 119.262 120.400 0.320 0.000 2.614 72 D HA 0.690 5.330 4.640 -0.000 0.000 0.264 72 D C -0.324 176.159 176.300 0.305 0.000 1.092 72 D CA -0.282 53.868 54.000 0.251 0.000 1.071 72 D CB 2.184 43.060 40.800 0.128 0.000 1.443 72 D HN 0.229 nan 8.370 nan 0.000 0.528 73 V N 1.220 121.257 119.914 0.205 0.000 2.444 73 V HA 0.454 4.574 4.120 -0.000 0.000 0.294 73 V C -0.306 175.856 176.094 0.113 0.000 1.022 73 V CA -0.724 61.687 62.300 0.186 0.000 0.850 73 V CB 1.659 33.588 31.823 0.176 0.000 0.992 73 V HN 0.278 nan 8.190 nan 0.000 0.426 74 V N 3.647 123.628 119.914 0.111 0.000 2.487 74 V HA 0.378 4.498 4.120 -0.000 0.000 0.298 74 V C 0.037 176.180 176.094 0.081 0.000 1.028 74 V CA -0.521 61.820 62.300 0.069 0.000 0.860 74 V CB 1.754 33.609 31.823 0.054 0.000 0.991 74 V HN 0.974 nan 8.190 nan 0.000 0.427 75 c N 4.054 122.673 118.600 0.033 0.000 2.539 75 c HA 0.847 5.417 4.570 -0.000 0.000 0.392 75 c C 1.201 175.308 174.090 0.028 0.000 1.269 75 c CA 0.237 56.580 56.329 0.023 0.000 2.250 75 c CB 0.304 42.768 42.510 -0.076 0.000 2.584 75 c HN 1.123 nan 8.230 nan 0.000 0.589 76 G N 0.176 109.008 108.800 0.054 0.000 3.247 76 G HA2 0.817 4.777 3.960 -0.000 0.000 0.226 76 G HA3 0.817 4.777 3.960 -0.000 0.000 0.226 76 G C -0.262 174.667 174.900 0.048 0.000 1.220 76 G CA 0.178 45.304 45.100 0.043 0.000 0.875 76 G HN 1.702 nan 8.290 nan 0.000 0.606 77 G N -1.272 107.555 108.800 0.044 0.000 2.746 77 G HA2 0.039 3.999 3.960 -0.000 0.000 0.685 77 G HA3 0.039 3.999 3.960 -0.000 0.000 0.685 77 G C -0.565 174.351 174.900 0.027 0.000 1.350 77 G CA 0.250 45.376 45.100 0.044 0.000 0.837 77 G HN 0.624 nan 8.290 nan 0.000 0.564 78 D N -0.032 120.383 120.400 0.024 0.000 2.571 78 D HA 0.105 4.745 4.640 -0.000 0.000 0.239 78 D C 0.560 176.868 176.300 0.013 0.000 1.267 78 D CA -0.022 53.987 54.000 0.014 0.000 0.823 78 D CB 0.199 41.006 40.800 0.011 0.000 1.056 78 D HN 0.493 nan 8.370 nan 0.000 0.494 79 N N 1.725 120.437 118.700 0.019 0.000 2.476 79 N HA 0.146 4.886 4.740 -0.000 0.000 0.257 79 N C -1.750 173.766 175.510 0.009 0.000 0.970 79 N CA -1.685 51.375 53.050 0.015 0.000 0.938 79 N CB 2.198 40.700 38.487 0.024 0.000 1.144 79 N HN -0.263 nan 8.380 nan 0.000 0.500 80 P HA -0.069 nan 4.420 nan 0.000 0.220 80 P C 1.411 178.699 177.300 -0.019 0.000 1.152 80 P CA 0.486 63.579 63.100 -0.011 0.000 0.812 80 P CB 0.165 31.857 31.700 -0.013 0.000 0.792 81 c N 0.490 119.080 118.600 -0.016 0.000 2.432 81 c HA -0.049 4.521 4.570 -0.000 0.000 0.277 81 c C 2.647 176.724 174.090 -0.022 0.000 1.249 81 c CA 1.119 57.432 56.329 -0.026 0.000 1.725 81 c CB -1.447 41.049 42.510 -0.024 0.000 2.028 81 c HN 0.158 nan 8.230 nan 0.000 0.477 82 K N 0.332 120.738 120.400 0.010 0.000 2.097 82 K HA -0.176 4.144 4.320 -0.000 0.000 0.206 82 K C 2.233 178.847 176.600 0.024 0.000 1.049 82 K CA 1.455 57.777 56.287 0.059 0.000 0.933 82 K CB -0.253 32.311 32.500 0.107 0.000 0.717 82 K HN 0.491 nan 8.250 nan 0.000 0.442 83 K N 1.403 121.797 120.400 -0.011 0.000 2.097 83 K HA -0.224 4.096 4.320 -0.000 0.000 0.206 83 K C 2.262 178.792 176.600 -0.116 0.000 1.049 83 K CA 1.352 57.600 56.287 -0.065 0.000 0.933 83 K CB 0.074 32.553 32.500 -0.035 0.000 0.717 83 K HN 0.125 nan 8.250 nan 0.000 0.442 84 Q N 0.679 120.427 119.800 -0.087 0.000 2.096 84 Q HA -0.187 4.153 4.340 -0.000 0.000 0.204 84 Q C 1.977 177.895 176.000 -0.137 0.000 0.982 84 Q CA 1.799 57.542 55.803 -0.100 0.000 0.850 84 Q CB -0.103 28.589 28.738 -0.077 0.000 0.901 84 Q HN 0.394 nan 8.270 nan 0.000 0.422 85 I N 0.152 120.637 120.570 -0.143 0.000 2.163 85 I HA -0.355 3.815 4.170 -0.000 0.000 0.243 85 I C 2.805 178.748 176.117 -0.290 0.000 1.085 85 I CA 0.984 62.181 61.300 -0.171 0.000 1.347 85 I CB -0.579 37.383 38.000 -0.064 0.000 1.044 85 I HN 0.459 nan 8.210 nan 0.000 0.408 86 c N 1.256 119.498 118.600 -0.597 0.000 2.413 86 c HA -0.162 4.407 4.570 -0.000 0.000 0.276 86 c C 2.840 176.637 174.090 -0.489 0.000 1.248 86 c CA 1.210 56.876 56.329 -1.105 0.000 1.742 86 c CB -0.979 40.889 42.510 -1.069 0.000 2.017 86 c HN 0.448 nan 8.230 nan 0.000 0.481 87 E N -0.183 119.844 120.200 -0.288 0.000 2.106 87 E HA -0.161 4.188 4.350 -0.000 0.000 0.192 87 E C 2.278 178.793 176.600 -0.141 0.000 0.984 87 E CA 1.514 57.809 56.400 -0.175 0.000 0.806 87 E CB -0.606 29.020 29.700 -0.123 0.000 0.750 87 E HN 0.774 nan 8.360 nan 0.000 0.458 88 c N 1.338 119.863 118.600 -0.126 0.000 2.413 88 c HA -0.147 4.423 4.570 -0.000 0.000 0.276 88 c C 2.284 176.339 174.090 -0.058 0.000 1.236 88 c CA 0.733 57.013 56.329 -0.082 0.000 1.735 88 c CB -0.795 41.693 42.510 -0.038 0.000 2.031 88 c HN 0.396 nan 8.230 nan 0.000 0.474 89 D N -0.042 120.284 120.400 -0.123 0.000 2.097 89 D HA -0.099 4.541 4.640 -0.000 0.000 0.197 89 D C 2.330 178.577 176.300 -0.089 0.000 0.984 89 D CA 0.899 54.755 54.000 -0.241 0.000 0.826 89 D CB -0.521 40.194 40.800 -0.142 0.000 0.973 89 D HN 0.453 nan 8.370 nan 0.000 0.460 90 R N 0.703 121.137 120.500 -0.110 0.000 2.073 90 R HA -0.116 4.224 4.340 -0.000 0.000 0.234 90 R C 2.165 178.411 176.300 -0.089 0.000 1.134 90 R CA 1.070 57.127 56.100 -0.072 0.000 0.952 90 R CB -0.373 29.878 30.300 -0.082 0.000 0.850 90 R HN 0.012 nan 8.270 nan 0.000 0.433 91 V N 1.222 121.075 119.914 -0.103 0.000 2.282 91 V HA -0.303 3.817 4.120 -0.000 0.000 0.249 91 V C 2.538 178.520 176.094 -0.186 0.000 1.057 91 V CA 2.104 64.338 62.300 -0.111 0.000 1.032 91 V CB -0.903 30.868 31.823 -0.087 0.000 0.645 91 V HN 0.584 nan 8.190 nan 0.000 0.447 92 A N -1.050 121.628 122.820 -0.236 0.000 1.908 92 A HA -0.281 4.039 4.320 -0.000 0.000 0.218 92 A C 2.450 179.500 177.584 -0.890 0.000 1.181 92 A CA 2.655 54.381 52.037 -0.518 0.000 0.627 92 A CB -1.030 17.671 19.000 -0.499 0.000 0.818 92 A HN 0.478 nan 8.150 nan 0.000 0.445 93 T N -0.324 113.934 114.554 -0.493 0.000 2.746 93 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 93 T C 2.117 176.666 174.700 -0.251 0.000 1.039 93 T CA 2.742 64.613 62.100 -0.381 0.000 1.142 93 T CB -0.620 68.210 68.868 -0.063 0.000 0.866 93 T HN 0.794 nan 8.240 nan 0.000 0.444 94 T N -1.196 113.253 114.554 -0.176 0.000 2.867 94 T HA -0.107 4.242 4.350 -0.000 0.000 0.268 94 T C 2.307 176.948 174.700 -0.098 0.000 1.057 94 T CA 1.361 63.402 62.100 -0.099 0.000 1.136 94 T CB -1.329 67.501 68.868 -0.063 0.000 0.874 94 T HN 0.495 nan 8.240 nan 0.000 0.466 95 c N 0.386 118.885 118.600 -0.167 0.000 2.446 95 c HA 0.096 4.665 4.570 -0.000 0.000 0.277 95 c C 2.336 176.439 174.090 0.022 0.000 1.275 95 c CA 0.051 56.327 56.329 -0.089 0.000 1.727 95 c CB -1.968 40.466 42.510 -0.126 0.000 2.010 95 c HN 0.526 nan 8.230 nan 0.000 0.486 96 F N 1.717 121.596 119.950 -0.119 0.000 2.095 96 F HA -0.056 4.471 4.527 0.001 0.000 0.298 96 F C 2.541 178.260 175.800 -0.135 0.000 1.104 96 F CA 1.905 59.778 58.000 -0.211 0.000 1.232 96 F CB -1.537 37.075 39.000 -0.647 0.000 0.987 96 F HN 0.199 nan 8.300 nan 0.000 0.475 97 R N 0.931 121.464 120.500 0.055 0.000 2.073 97 R HA -0.186 4.154 4.340 -0.000 0.000 0.234 97 R C 1.818 178.141 176.300 0.038 0.000 1.134 97 R CA 1.971 58.085 56.100 0.024 0.000 0.952 97 R CB -1.187 29.108 30.300 -0.008 0.000 0.850 97 R HN 0.202 nan 8.270 nan 0.000 0.433 98 D N -0.543 119.877 120.400 0.033 0.000 2.218 98 D HA -0.094 4.546 4.640 -0.000 0.000 0.204 98 D C 0.524 176.858 176.300 0.056 0.000 0.976 98 D CA 1.065 55.086 54.000 0.033 0.000 0.853 98 D CB -0.075 40.737 40.800 0.020 0.000 0.939 98 D HN 0.285 nan 8.370 nan 0.000 0.481 99 N N -0.271 118.483 118.700 0.090 0.000 2.234 99 N HA -0.014 4.726 4.740 -0.000 0.000 0.227 99 N C 1.140 176.731 175.510 0.136 0.000 1.151 99 N CA -0.129 52.987 53.050 0.110 0.000 0.865 99 N CB 0.604 39.169 38.487 0.130 0.000 1.066 99 N HN 0.053 nan 8.380 nan 0.000 0.515 100 K N 1.910 122.384 120.400 0.123 0.000 2.147 100 K HA -0.123 4.197 4.320 -0.000 0.000 0.205 100 K C 1.145 177.815 176.600 0.116 0.000 1.049 100 K CA 1.064 57.431 56.287 0.132 0.000 0.936 100 K CB -0.038 32.505 32.500 0.071 0.000 0.722 100 K HN 0.392 nan 8.250 nan 0.000 0.446 101 D N -0.702 119.750 120.400 0.086 0.000 2.348 101 D HA -0.093 4.546 4.640 -0.000 0.000 0.216 101 D C 1.031 177.385 176.300 0.091 0.000 0.970 101 D CA 1.227 55.270 54.000 0.071 0.000 0.889 101 D CB -0.051 40.778 40.800 0.048 0.000 0.912 101 D HN 0.211 nan 8.370 nan 0.000 0.524 102 T N -3.748 110.876 114.554 0.117 0.000 3.085 102 T HA 0.074 4.424 4.350 -0.000 0.000 0.264 102 T C 0.368 175.169 174.700 0.168 0.000 1.019 102 T CA -0.825 61.347 62.100 0.121 0.000 0.910 102 T CB -0.936 67.992 68.868 0.100 0.000 1.059 102 T HN 0.063 nan 8.240 nan 0.000 0.542 103 Y N 3.135 123.471 120.300 0.060 0.000 2.721 103 Y HA 0.310 4.860 4.550 -0.001 0.000 0.329 103 Y C -0.184 175.783 175.900 0.112 0.000 1.211 103 Y CA -0.153 57.976 58.100 0.049 0.000 1.512 103 Y CB 0.267 38.665 38.460 -0.103 0.000 1.249 103 Y HN 0.171 nan 8.280 nan 0.000 0.549 104 D N 6.465 126.843 120.400 -0.038 0.000 2.549 104 D HA 0.084 4.724 4.640 -0.000 0.000 0.251 104 D C 0.530 176.741 176.300 -0.150 0.000 1.153 104 D CA -0.438 53.544 54.000 -0.030 0.000 0.861 104 D CB 1.058 41.822 40.800 -0.060 0.000 1.207 104 D HN 0.803 nan 8.370 nan 0.000 0.543 105 I N 3.938 124.509 120.570 0.001 0.000 2.850 105 I HA -0.189 3.981 4.170 -0.000 0.000 0.266 105 I C 2.178 178.297 176.117 0.003 0.000 1.257 105 I CA 0.957 62.308 61.300 0.086 0.000 1.465 105 I CB 0.110 38.181 38.000 0.118 0.000 1.091 105 I HN 0.398 nan 8.210 nan 0.000 0.467 106 K N 0.392 120.656 120.400 -0.228 0.000 2.160 106 K HA -0.250 4.070 4.320 -0.000 0.000 0.206 106 K C 1.323 177.659 176.600 -0.439 0.000 1.047 106 K CA 1.895 57.967 56.287 -0.358 0.000 0.930 106 K CB -0.264 31.852 32.500 -0.641 0.000 0.720 106 K HN 0.374 nan 8.250 nan 0.000 0.450 107 Y N -1.204 118.826 120.300 -0.450 0.000 2.466 107 Y HA 0.107 4.658 4.550 0.001 0.000 0.272 107 Y C 0.155 175.719 175.900 -0.559 0.000 1.169 107 Y CA -0.871 56.701 58.100 -0.881 0.000 1.285 107 Y CB -0.311 37.203 38.460 -1.576 0.000 1.078 107 Y HN 0.159 nan 8.280 nan 0.000 0.523 108 W N 1.115 122.281 121.300 -0.222 0.000 2.381 108 W HA 0.228 4.887 4.660 -0.002 0.000 0.321 108 W C -0.331 176.315 176.519 0.211 0.000 1.407 108 W CA -0.959 56.430 57.345 0.074 0.000 1.274 108 W CB -0.366 29.239 29.460 0.242 0.000 1.310 108 W HN 0.165 nan 8.180 nan 0.000 0.551 109 F N 6.077 125.973 119.950 -0.091 0.000 3.027 109 F HA -0.385 4.142 4.527 0.000 0.000 0.276 109 F C 0.985 176.775 175.800 -0.017 0.000 0.967 109 F CA 1.004 58.894 58.000 -0.184 0.000 0.929 109 F CB -2.100 36.616 39.000 -0.474 0.000 0.873 109 F HN 0.583 nan 8.300 nan 0.000 0.787 110 Y N 0.866 121.137 120.300 -0.048 0.000 2.200 110 Y HA 0.256 4.806 4.550 -0.001 0.000 0.290 110 Y C 1.658 177.544 175.900 -0.024 0.000 1.137 110 Y CA 1.762 59.846 58.100 -0.027 0.000 1.163 110 Y CB -0.296 38.143 38.460 -0.034 0.000 0.988 110 Y HN 0.517 nan 8.280 nan 0.000 0.518 111 G N -1.468 107.344 108.800 0.020 0.000 3.055 111 G HA2 0.124 4.084 3.960 -0.000 0.000 0.686 111 G HA3 0.124 4.084 3.960 -0.000 0.000 0.686 111 G C 0.610 175.431 174.900 -0.133 0.000 1.087 111 G CA -0.288 44.763 45.100 -0.081 0.000 0.779 111 G HN 0.723 nan 8.290 nan 0.000 0.599 112 A N 2.185 124.950 122.820 -0.091 0.000 1.978 112 A HA -0.023 4.297 4.320 -0.000 0.000 0.220 112 A C 2.291 179.809 177.584 -0.110 0.000 1.170 112 A CA 2.316 54.298 52.037 -0.092 0.000 0.636 112 A CB -0.368 18.590 19.000 -0.069 0.000 0.810 112 A HN 1.671 nan 8.150 nan 0.000 0.448 113 K N -1.038 119.288 120.400 -0.123 0.000 2.442 113 K HA -0.057 4.263 4.320 -0.000 0.000 0.198 113 K C 0.605 177.108 176.600 -0.161 0.000 1.042 113 K CA 1.446 57.661 56.287 -0.119 0.000 0.958 113 K CB -0.222 32.214 32.500 -0.106 0.000 0.766 113 K HN 0.240 nan 8.250 nan 0.000 0.474 114 N N -0.045 118.497 118.700 -0.264 0.000 2.280 114 N HA 0.078 4.818 4.740 -0.000 0.000 0.192 114 N C -0.512 174.907 175.510 -0.153 0.000 1.109 114 N CA 0.116 52.956 53.050 -0.349 0.000 0.855 114 N CB 0.559 38.465 38.487 -0.969 0.000 0.974 114 N HN 0.247 nan 8.380 nan 0.000 0.482 115 c N -0.082 118.465 118.600 -0.090 0.000 3.098 115 c HA 0.280 4.850 4.570 -0.000 0.000 0.265 115 c C 1.310 175.384 174.090 -0.026 0.000 1.572 115 c CA -0.544 55.772 56.329 -0.022 0.000 1.788 115 c CB -0.636 41.849 42.510 -0.042 0.000 2.982 115 c HN 0.307 nan 8.230 nan 0.000 0.532 116 Q N 1.988 121.770 119.800 -0.030 0.000 2.387 116 Q HA -0.013 4.327 4.340 -0.000 0.000 0.211 116 Q C 1.077 177.076 176.000 -0.001 0.000 0.952 116 Q CA 0.607 56.398 55.803 -0.020 0.000 0.957 116 Q CB 0.222 28.942 28.738 -0.029 0.000 1.002 116 Q HN 0.765 nan 8.270 nan 0.000 0.502 117 E N 0.277 120.484 120.200 0.012 0.000 2.330 117 E HA 0.180 4.530 4.350 -0.000 0.000 0.256 117 E C -0.296 176.325 176.600 0.036 0.000 1.146 117 E CA -0.811 55.603 56.400 0.023 0.000 0.945 117 E CB 0.585 30.302 29.700 0.028 0.000 1.182 117 E HN -0.257 nan 8.360 nan 0.000 0.480 118 K N 0.349 120.771 120.400 0.037 0.000 2.524 118 K HA 0.029 4.349 4.320 -0.000 0.000 0.279 118 K C -0.757 175.888 176.600 0.076 0.000 0.993 118 K CA 0.305 56.620 56.287 0.048 0.000 1.030 118 K CB 0.191 32.712 32.500 0.036 0.000 0.891 118 K HN 0.411 nan 8.250 nan 0.000 0.488 119 S N 3.484 119.244 115.700 0.101 0.000 2.523 119 S HA 0.049 4.519 4.470 -0.000 0.000 0.275 119 S C -0.401 174.297 174.600 0.163 0.000 1.281 119 S CA -0.703 57.602 58.200 0.176 0.000 1.050 119 S CB 0.843 64.170 63.200 0.211 0.000 0.937 119 S HN 0.655 nan 8.310 nan 0.000 0.492 120 E N 3.877 124.181 120.200 0.173 0.000 2.366 120 E HA 0.127 4.477 4.350 -0.000 0.000 0.266 120 E C -2.182 174.576 176.600 0.263 0.000 1.015 120 E CA -1.482 54.980 56.400 0.102 0.000 0.906 120 E CB 0.402 30.003 29.700 -0.165 0.000 0.979 120 E HN 0.236 nan 8.360 nan 0.000 0.443 121 P HA 0.128 nan 4.420 nan 0.000 0.279 121 P C -0.336 177.111 177.300 0.246 0.000 1.252 121 P CA -0.634 62.578 63.100 0.186 0.000 0.811 121 P CB 0.798 32.558 31.700 0.099 0.000 1.035 122 c N 0.000 118.657 118.600 0.095 0.000 2.653 122 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 122 c CA 0.000 56.335 56.329 0.010 0.000 1.963 122 c CB 0.000 42.437 42.510 -0.122 0.000 2.134 122 c HN 0.000 nan 8.230 nan 0.000 0.568