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 1vzi_1_B DATA FIRST_RESID 1 DATA SEQUENCE PERLQVYKCE VCGNIVEVLN GGIGELVCCN QDMKLMSENT VDAAKAKHVP DATA SEQUENCE VIEKIDGGYK VKVGAVAHPM EEKHYIQWIE LLADDKCYTQ FLKPGQAPEA DATA SEQUENCE VFLIEAAKVV AREYCNIHGH WKAEN 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.342 177.300 0.071 0.000 1.155 1 P CA 0.000 63.141 63.100 0.068 0.000 0.800 1 P CB 0.000 31.661 31.700 -0.066 0.000 0.726 2 E N 0.239 120.506 120.200 0.112 0.000 2.256 2 E HA 0.457 4.807 4.350 -0.000 0.000 0.267 2 E C -0.481 176.164 176.600 0.075 0.000 0.892 2 E CA -1.110 55.332 56.400 0.071 0.000 0.775 2 E CB 2.307 32.041 29.700 0.057 0.000 1.207 2 E HN 0.285 nan 8.360 nan 0.000 0.420 3 R N 2.457 122.984 120.500 0.045 0.000 2.523 3 R HA -0.078 4.262 4.340 -0.000 0.000 0.281 3 R C 0.263 176.590 176.300 0.045 0.000 0.969 3 R CA 0.867 56.990 56.100 0.039 0.000 1.093 3 R CB -0.119 30.193 30.300 0.021 0.000 0.917 3 R HN 0.755 nan 8.270 nan 0.000 0.408 4 L N 0.261 121.514 121.223 0.050 0.000 4.800 4 L HA -0.316 4.024 4.340 -0.000 0.000 0.400 4 L C 0.083 177.005 176.870 0.087 0.000 0.857 4 L CA 0.752 55.624 54.840 0.054 0.000 1.908 4 L CB -1.416 40.666 42.059 0.037 0.000 1.598 4 L HN 0.770 nan 8.230 nan 0.000 0.593 5 Q N 0.742 120.604 119.800 0.103 0.000 2.395 5 Q HA 0.366 4.706 4.340 -0.000 0.000 0.271 5 Q C -0.084 175.976 176.000 0.100 0.000 1.026 5 Q CA 0.094 55.953 55.803 0.094 0.000 0.900 5 Q CB 1.705 30.526 28.738 0.138 0.000 1.266 5 Q HN 0.097 nan 8.270 nan 0.000 0.430 6 V N 3.037 122.942 119.914 -0.016 0.000 2.417 6 V HA 0.343 4.463 4.120 -0.000 0.000 0.291 6 V C -1.163 174.807 176.094 -0.208 0.000 1.024 6 V CA -0.602 61.663 62.300 -0.057 0.000 0.861 6 V CB 0.679 32.397 31.823 -0.174 0.000 0.985 6 V HN 0.588 nan 8.190 nan 0.000 0.436 7 Y N 3.180 123.466 120.300 -0.023 0.000 2.409 7 Y HA 0.594 5.144 4.550 0.000 0.000 0.343 7 Y C 0.079 175.970 175.900 -0.016 0.000 0.973 7 Y CA -0.745 57.352 58.100 -0.005 0.000 1.064 7 Y CB 2.107 40.564 38.460 -0.004 0.000 1.207 7 Y HN 0.498 nan 8.280 nan 0.000 0.452 8 K N 2.324 122.805 120.400 0.133 0.000 2.324 8 K HA 0.564 4.884 4.320 -0.000 0.000 0.253 8 K C -1.343 175.317 176.600 0.100 0.000 0.932 8 K CA -0.664 55.679 56.287 0.093 0.000 0.799 8 K CB 1.408 33.958 32.500 0.084 0.000 1.154 8 K HN 0.821 nan 8.250 nan 0.000 0.425 9 C N 4.835 124.181 119.300 0.077 0.000 2.464 9 C HA 0.220 4.680 4.460 -0.000 0.000 0.370 9 C C 1.041 176.068 174.990 0.060 0.000 1.267 9 C CA -0.213 58.843 59.018 0.063 0.000 1.781 9 C CB -0.697 27.070 27.740 0.046 0.000 2.431 9 C HN 0.989 nan 8.230 nan 0.000 0.556 10 E N 2.870 123.105 120.200 0.057 0.000 2.482 10 E HA -0.074 4.276 4.350 -0.000 0.000 0.196 10 E C 1.533 178.158 176.600 0.042 0.000 1.047 10 E CA 0.608 57.039 56.400 0.052 0.000 0.869 10 E CB 0.344 30.072 29.700 0.047 0.000 0.836 10 E HN 0.793 nan 8.360 nan 0.000 0.520 11 V N 0.468 120.405 119.914 0.038 0.000 2.436 11 V HA -0.155 3.965 4.120 -0.000 0.000 0.240 11 V C 2.365 178.479 176.094 0.033 0.000 1.040 11 V CA 1.550 63.869 62.300 0.032 0.000 1.052 11 V CB 0.043 31.881 31.823 0.026 0.000 0.707 11 V HN 0.562 nan 8.190 nan 0.000 0.469 12 C N -0.305 119.015 119.300 0.035 0.000 2.926 12 C HA 0.648 5.108 4.460 -0.000 0.000 0.272 12 C C 1.933 176.950 174.990 0.044 0.000 1.249 12 C CA 0.003 59.042 59.018 0.035 0.000 1.691 12 C CB -0.155 27.601 27.740 0.027 0.000 1.983 12 C HN 0.932 nan 8.230 nan 0.000 0.615 13 G N 1.466 110.297 108.800 0.052 0.000 2.176 13 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.253 13 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.253 13 G C -0.285 174.653 174.900 0.064 0.000 0.979 13 G CA 0.170 45.311 45.100 0.067 0.000 0.641 13 G HN 0.572 nan 8.290 nan 0.000 0.530 14 N N 0.460 119.188 118.700 0.047 0.000 2.356 14 N HA 0.329 5.069 4.740 -0.000 0.000 0.252 14 N C 0.311 175.845 175.510 0.041 0.000 1.241 14 N CA 0.782 53.854 53.050 0.036 0.000 0.861 14 N CB 0.339 38.840 38.487 0.023 0.000 1.075 14 N HN 0.490 nan 8.380 nan 0.000 0.461 15 I N 1.529 122.116 120.570 0.027 0.000 2.533 15 I HA 0.332 4.502 4.170 -0.000 0.000 0.290 15 I C -0.173 175.923 176.117 -0.034 0.000 1.056 15 I CA -1.052 60.252 61.300 0.007 0.000 1.057 15 I CB 1.860 39.864 38.000 0.006 0.000 1.240 15 I HN 0.152 nan 8.210 nan 0.000 0.423 16 V N 1.832 121.740 119.914 -0.009 0.000 3.040 16 V HA 0.661 4.781 4.120 -0.000 0.000 0.312 16 V C -0.863 175.228 176.094 -0.004 0.000 1.115 16 V CA -0.630 61.655 62.300 -0.025 0.000 0.998 16 V CB 2.056 33.878 31.823 -0.001 0.000 1.042 16 V HN 0.863 nan 8.190 nan 0.000 0.433 17 E N 1.653 121.831 120.200 -0.037 0.000 2.187 17 E HA 0.621 4.971 4.350 -0.000 0.000 0.268 17 E C -1.320 175.295 176.600 0.025 0.000 0.896 17 E CA -0.860 55.535 56.400 -0.009 0.000 0.766 17 E CB 2.258 31.907 29.700 -0.086 0.000 1.142 17 E HN 0.750 nan 8.360 nan 0.000 0.408 18 V N 6.604 126.563 119.914 0.075 0.000 2.470 18 V HA 0.027 4.146 4.120 -0.000 0.000 0.276 18 V C 1.120 177.230 176.094 0.028 0.000 1.040 18 V CA 0.264 62.597 62.300 0.054 0.000 1.008 18 V CB 0.793 32.674 31.823 0.097 0.000 0.990 18 V HN 0.816 nan 8.190 nan 0.000 0.477 19 L N 3.312 124.540 121.223 0.009 0.000 2.408 19 L HA 0.291 4.631 4.340 -0.000 0.000 0.215 19 L C 0.738 177.611 176.870 0.006 0.000 1.081 19 L CA 0.487 55.331 54.840 0.006 0.000 0.840 19 L CB 0.095 42.153 42.059 -0.001 0.000 1.002 19 L HN 0.691 nan 8.230 nan 0.000 0.468 20 N N -0.450 118.251 118.700 0.001 0.000 2.371 20 N HA 0.441 5.181 4.740 -0.000 0.000 0.291 20 N C -0.186 175.322 175.510 -0.003 0.000 1.053 20 N CA -0.244 52.806 53.050 -0.000 0.000 0.870 20 N CB 1.816 40.300 38.487 -0.005 0.000 1.503 20 N HN 0.033 nan 8.380 nan 0.000 0.485 21 G N 0.578 109.380 108.800 0.003 0.000 2.563 21 G HA2 0.700 4.660 3.960 -0.000 0.000 0.283 21 G HA3 0.700 4.660 3.960 -0.000 0.000 0.283 21 G C -0.149 174.745 174.900 -0.009 0.000 1.309 21 G CA -0.006 45.095 45.100 0.002 0.000 1.022 21 G HN 0.770 nan 8.290 nan 0.000 0.501 22 G N -2.124 106.669 108.800 -0.012 0.000 2.322 22 G HA2 0.389 4.349 3.960 -0.000 0.000 0.295 22 G HA3 0.389 4.349 3.960 -0.000 0.000 0.295 22 G C 0.409 175.297 174.900 -0.020 0.000 1.369 22 G CA -0.073 45.016 45.100 -0.018 0.000 0.821 22 G HN 1.164 nan 8.290 nan 0.000 0.536 23 I N -1.271 119.287 120.570 -0.019 0.000 3.603 23 I HA 0.401 4.571 4.170 -0.000 0.000 0.297 23 I C 1.052 177.153 176.117 -0.027 0.000 1.269 23 I CA 0.384 61.674 61.300 -0.017 0.000 1.361 23 I CB 0.007 38.001 38.000 -0.011 0.000 1.063 23 I HN 0.539 nan 8.210 nan 0.000 0.448 24 G N 1.847 110.623 108.800 -0.039 0.000 2.527 24 G HA2 0.240 4.200 3.960 -0.000 0.000 0.248 24 G HA3 0.240 4.200 3.960 -0.000 0.000 0.248 24 G C -0.699 174.157 174.900 -0.073 0.000 1.231 24 G CA -0.365 44.706 45.100 -0.048 0.000 0.838 24 G HN 0.419 nan 8.290 nan 0.000 0.570 25 E N 0.322 120.482 120.200 -0.065 0.000 2.289 25 E HA 0.208 4.558 4.350 -0.000 0.000 0.278 25 E C -0.004 176.523 176.600 -0.121 0.000 1.032 25 E CA -0.201 56.147 56.400 -0.086 0.000 0.854 25 E CB 1.439 31.115 29.700 -0.040 0.000 1.046 25 E HN 0.274 nan 8.360 nan 0.000 0.409 26 L N 3.179 124.272 121.223 -0.217 0.000 2.380 26 L HA 0.250 4.590 4.340 -0.000 0.000 0.273 26 L C -0.340 176.464 176.870 -0.110 0.000 1.138 26 L CA -0.393 54.325 54.840 -0.204 0.000 0.832 26 L CB 0.541 42.381 42.059 -0.365 0.000 1.124 26 L HN 0.259 nan 8.230 nan 0.000 0.454 27 V N 2.180 122.052 119.914 -0.069 0.000 2.735 27 V HA 0.519 4.639 4.120 -0.000 0.000 0.310 27 V C -0.683 175.399 176.094 -0.020 0.000 1.061 27 V CA -0.595 61.686 62.300 -0.031 0.000 0.913 27 V CB 2.210 34.018 31.823 -0.025 0.000 1.005 27 V HN 0.918 nan 8.190 nan 0.000 0.428 28 C N 3.416 122.715 119.300 -0.002 0.000 2.985 28 C HA 0.558 5.018 4.460 -0.000 0.000 0.332 28 C C 0.680 175.675 174.990 0.009 0.000 1.164 28 C CA -0.346 58.674 59.018 0.003 0.000 1.347 28 C CB 0.289 28.035 27.740 0.010 0.000 1.764 28 C HN 1.224 nan 8.230 nan 0.000 0.489 29 C N 4.982 124.286 119.300 0.008 0.000 4.365 29 C HA -0.123 4.337 4.460 -0.000 0.000 0.299 29 C C 0.721 175.716 174.990 0.010 0.000 1.409 29 C CA 1.223 60.247 59.018 0.010 0.000 2.007 29 C CB -2.969 24.780 27.740 0.015 0.000 1.264 29 C HN 1.132 nan 8.230 nan 0.000 0.777 30 N N -0.957 117.746 118.700 0.006 0.000 2.741 30 N HA -0.209 4.531 4.740 -0.000 0.000 0.250 30 N C -0.085 175.429 175.510 0.008 0.000 1.115 30 N CA 2.065 55.117 53.050 0.005 0.000 0.724 30 N CB -0.822 37.668 38.487 0.005 0.000 1.090 30 N HN 1.075 nan 8.380 nan 0.000 0.558 31 Q N -2.183 117.624 119.800 0.011 0.000 2.462 31 Q HA 0.573 4.913 4.340 -0.000 0.000 0.285 31 Q C -1.719 174.292 176.000 0.019 0.000 1.035 31 Q CA -1.006 54.806 55.803 0.015 0.000 0.799 31 Q CB 1.344 30.094 28.738 0.020 0.000 1.452 31 Q HN -0.136 nan 8.270 nan 0.000 0.404 32 D N 1.943 122.357 120.400 0.023 0.000 2.455 32 D HA 0.143 4.782 4.640 -0.000 0.000 0.241 32 D C -0.001 176.334 176.300 0.059 0.000 1.138 32 D CA 0.550 54.569 54.000 0.031 0.000 0.877 32 D CB 0.539 41.362 40.800 0.039 0.000 1.187 32 D HN 0.423 nan 8.370 nan 0.000 0.451 33 M N 1.405 121.047 119.600 0.069 0.000 2.248 33 M HA 0.008 4.488 4.480 -0.000 0.000 0.337 33 M C 0.791 177.228 176.300 0.228 0.000 1.121 33 M CA 0.345 55.727 55.300 0.136 0.000 1.155 33 M CB 0.527 33.211 32.600 0.140 0.000 1.514 33 M HN 0.100 nan 8.290 nan 0.000 0.452 34 K N 2.647 123.157 120.400 0.183 0.000 2.258 34 K HA 0.280 4.600 4.320 -0.000 0.000 0.284 34 K C -1.058 175.563 176.600 0.035 0.000 1.051 34 K CA -0.709 55.650 56.287 0.120 0.000 0.923 34 K CB 0.774 33.314 32.500 0.067 0.000 1.046 34 K HN 0.506 nan 8.250 nan 0.000 0.474 35 L N 5.587 126.747 121.223 -0.104 0.000 2.418 35 L HA 0.138 4.478 4.340 -0.000 0.000 0.274 35 L C -0.585 176.145 176.870 -0.234 0.000 1.135 35 L CA 0.496 55.040 54.840 -0.493 0.000 0.870 35 L CB 0.510 42.344 42.059 -0.375 0.000 1.154 35 L HN 0.661 nan 8.230 nan 0.000 0.462 36 M N 4.611 124.087 119.600 -0.207 0.000 2.589 36 M HA 0.244 4.724 4.480 -0.000 0.000 0.340 36 M C 0.159 176.494 176.300 0.059 0.000 1.308 36 M CA 0.133 55.432 55.300 -0.003 0.000 1.332 36 M CB -0.518 32.145 32.600 0.105 0.000 1.219 36 M HN 0.556 nan 8.290 nan 0.000 0.467 37 S N 1.972 117.641 115.700 -0.053 0.000 2.549 37 S HA 0.206 4.676 4.470 -0.000 0.000 0.279 37 S C 0.330 174.810 174.600 -0.200 0.000 1.321 37 S CA -0.466 57.670 58.200 -0.107 0.000 1.054 37 S CB 0.589 63.714 63.200 -0.124 0.000 0.899 37 S HN 0.476 nan 8.310 nan 0.000 0.497 38 E N 2.418 122.443 120.200 -0.291 0.000 2.373 38 E HA 0.173 4.523 4.350 -0.000 0.000 0.267 38 E C 0.157 176.433 176.600 -0.540 0.000 1.032 38 E CA -0.075 56.039 56.400 -0.477 0.000 0.889 38 E CB 0.142 29.556 29.700 -0.477 0.000 0.984 38 E HN 0.517 nan 8.360 nan 0.000 0.425 39 N N 0.573 118.696 118.700 -0.962 0.000 2.754 39 N HA -0.183 4.557 4.740 -0.000 0.000 0.248 39 N C 0.147 175.225 175.510 -0.721 0.000 1.093 39 N CA 1.422 53.804 53.050 -1.114 0.000 0.699 39 N CB -1.888 36.360 38.487 -0.400 0.000 1.016 39 N HN 0.647 nan 8.380 nan 0.000 0.552 40 T N -5.601 108.561 114.554 -0.654 0.000 2.971 40 T HA 0.303 4.652 4.350 -0.000 0.000 0.252 40 T C 0.691 175.252 174.700 -0.233 0.000 1.022 40 T CA 0.064 61.966 62.100 -0.330 0.000 0.980 40 T CB 0.461 69.193 68.868 -0.227 0.000 1.044 40 T HN -0.005 nan 8.240 nan 0.000 0.501 41 V N 3.064 122.816 119.914 -0.270 0.000 2.775 41 V HA 0.238 4.357 4.120 -0.000 0.000 0.299 41 V C -0.027 176.153 176.094 0.142 0.000 1.062 41 V CA -0.734 61.560 62.300 -0.011 0.000 1.063 41 V CB 0.991 32.859 31.823 0.076 0.000 0.994 41 V HN 0.400 nan 8.190 nan 0.000 0.483 42 D N 3.881 124.344 120.400 0.105 0.000 2.383 42 D HA 0.512 5.152 4.640 -0.000 0.000 0.245 42 D C 0.078 176.426 176.300 0.080 0.000 1.263 42 D CA 0.531 54.590 54.000 0.099 0.000 0.936 42 D CB 0.897 41.729 40.800 0.055 0.000 1.053 42 D HN 0.741 nan 8.370 nan 0.000 0.507 43 A N 1.067 123.922 122.820 0.058 0.000 2.609 43 A HA 0.723 5.043 4.320 -0.000 0.000 0.291 43 A C -0.796 176.649 177.584 -0.231 0.000 1.096 43 A CA -0.811 51.079 52.037 -0.245 0.000 0.684 43 A CB 1.288 19.934 19.000 -0.590 0.000 1.282 43 A HN 0.379 nan 8.150 nan 0.000 0.412 44 A N 0.758 123.445 122.820 -0.222 0.000 2.484 44 A HA 0.390 4.710 4.320 -0.000 0.000 0.268 44 A C 0.865 178.344 177.584 -0.175 0.000 1.114 44 A CA 0.150 52.113 52.037 -0.122 0.000 0.780 44 A CB -0.234 18.712 19.000 -0.089 0.000 1.061 44 A HN 0.784 nan 8.150 nan 0.000 0.505 45 K N 2.666 122.953 120.400 -0.187 0.000 2.147 45 K HA -0.163 4.157 4.320 -0.000 0.000 0.205 45 K C 2.135 178.634 176.600 -0.167 0.000 1.049 45 K CA 1.396 57.547 56.287 -0.225 0.000 0.936 45 K CB -0.135 32.334 32.500 -0.051 0.000 0.722 45 K HN 0.804 nan 8.250 nan 0.000 0.446 46 A N 1.761 124.511 122.820 -0.116 0.000 2.024 46 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 46 A C 1.722 179.220 177.584 -0.143 0.000 1.164 46 A CA 1.499 53.475 52.037 -0.102 0.000 0.643 46 A CB -0.151 18.801 19.000 -0.079 0.000 0.806 46 A HN 0.207 nan 8.150 nan 0.000 0.451 47 K N -2.350 117.924 120.400 -0.210 0.000 2.354 47 K HA 0.131 4.451 4.320 -0.000 0.000 0.194 47 K C 1.007 177.305 176.600 -0.503 0.000 1.038 47 K CA 0.627 56.725 56.287 -0.314 0.000 1.052 47 K CB 0.158 32.424 32.500 -0.391 0.000 0.861 47 K HN 0.677 nan 8.250 nan 0.000 0.535 48 H N -0.963 117.876 119.070 -0.385 0.000 2.800 48 H HA 0.141 4.697 4.556 -0.000 0.000 0.257 48 H C -0.013 175.059 175.328 -0.427 0.000 0.967 48 H CA -0.198 55.474 56.048 -0.627 0.000 1.192 48 H CB 0.866 29.707 29.762 -1.534 0.000 1.441 48 H HN -0.213 nan 8.280 nan 0.000 0.461 49 V N 4.503 124.303 119.914 -0.191 0.000 2.479 49 V HA 0.098 4.218 4.120 -0.000 0.000 0.281 49 V C -2.064 174.041 176.094 0.018 0.000 1.031 49 V CA -1.555 60.765 62.300 0.033 0.000 1.038 49 V CB 0.830 32.691 31.823 0.065 0.000 0.981 49 V HN 0.117 nan 8.190 nan 0.000 0.478 50 P HA 0.127 nan 4.420 nan 0.000 0.269 50 P C -0.665 176.657 177.300 0.036 0.000 1.209 50 P CA -0.004 63.122 63.100 0.044 0.000 0.776 50 P CB 0.514 32.255 31.700 0.067 0.000 0.876 51 V N 4.916 124.850 119.914 0.034 0.000 2.398 51 V HA 0.338 4.458 4.120 -0.000 0.000 0.286 51 V C 0.389 176.521 176.094 0.064 0.000 1.026 51 V CA -0.361 61.962 62.300 0.039 0.000 0.868 51 V CB 0.971 32.810 31.823 0.027 0.000 0.982 51 V HN 0.371 nan 8.190 nan 0.000 0.443 52 I N 4.425 125.035 120.570 0.067 0.000 2.339 52 I HA 0.450 4.620 4.170 -0.000 0.000 0.290 52 I C 0.057 176.264 176.117 0.150 0.000 0.994 52 I CA -0.168 61.195 61.300 0.105 0.000 1.191 52 I CB 1.462 39.487 38.000 0.041 0.000 1.343 52 I HN 0.659 nan 8.210 nan 0.000 0.458 53 E N 6.399 126.714 120.200 0.191 0.000 2.165 53 E HA 0.277 4.626 4.350 -0.000 0.000 0.266 53 E C -0.815 175.890 176.600 0.176 0.000 0.889 53 E CA -1.019 55.472 56.400 0.152 0.000 0.756 53 E CB 1.337 31.094 29.700 0.096 0.000 1.131 53 E HN 0.262 nan 8.360 nan 0.000 0.411 54 K N 4.764 125.227 120.400 0.105 0.000 2.368 54 K HA 0.251 4.571 4.320 -0.000 0.000 0.282 54 K C -0.471 176.058 176.600 -0.118 0.000 1.035 54 K CA 0.003 56.214 56.287 -0.127 0.000 0.973 54 K CB 0.209 32.642 32.500 -0.112 0.000 0.957 54 K HN 0.549 nan 8.250 nan 0.000 0.474 55 I N -1.688 118.770 120.570 -0.187 0.000 3.239 55 I HA 0.446 4.616 4.170 -0.000 0.000 0.314 55 I C -0.395 175.648 176.117 -0.123 0.000 1.126 55 I CA -1.122 60.118 61.300 -0.099 0.000 0.973 55 I CB 1.707 39.681 38.000 -0.044 0.000 1.252 55 I HN 0.364 nan 8.210 nan 0.000 0.463 56 D N 2.020 122.379 120.400 -0.069 0.000 2.412 56 D HA 0.203 4.843 4.640 -0.000 0.000 0.257 56 D C 1.062 177.332 176.300 -0.050 0.000 1.217 56 D CA 1.894 55.860 54.000 -0.057 0.000 0.897 56 D CB 0.783 41.563 40.800 -0.032 0.000 1.132 56 D HN 1.037 nan 8.370 nan 0.000 0.493 57 G N 2.442 111.206 108.800 -0.060 0.000 2.159 57 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.256 57 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.256 57 G C 0.618 175.501 174.900 -0.029 0.000 0.977 57 G CA 0.217 45.298 45.100 -0.030 0.000 0.652 57 G HN 0.983 nan 8.290 nan 0.000 0.531 58 G N -1.572 107.158 108.800 -0.116 0.000 2.552 58 G HA2 0.569 4.529 3.960 -0.000 0.000 0.137 58 G HA3 0.569 4.529 3.960 -0.000 0.000 0.137 58 G C -1.438 173.239 174.900 -0.372 0.000 1.135 58 G CA -0.042 45.003 45.100 -0.092 0.000 1.047 58 G HN 0.807 nan 8.290 nan 0.000 0.501 59 Y N 0.259 120.637 120.300 0.129 0.000 2.492 59 Y HA 0.682 5.232 4.550 -0.000 0.000 0.346 59 Y C 0.078 176.077 175.900 0.166 0.000 0.997 59 Y CA -0.768 57.412 58.100 0.134 0.000 1.025 59 Y CB 2.642 41.184 38.460 0.136 0.000 1.263 59 Y HN 0.488 nan 8.280 nan 0.000 0.454 60 K N 2.306 122.860 120.400 0.257 0.000 2.213 60 K HA 0.699 5.018 4.320 -0.000 0.000 0.270 60 K C -1.665 175.065 176.600 0.215 0.000 1.002 60 K CA -0.522 55.876 56.287 0.185 0.000 0.868 60 K CB 1.000 33.558 32.500 0.096 0.000 1.093 60 K HN 0.535 nan 8.250 nan 0.000 0.454 61 V N 5.205 125.253 119.914 0.225 0.000 2.384 61 V HA 0.320 4.440 4.120 -0.000 0.000 0.287 61 V C -0.588 175.581 176.094 0.124 0.000 1.020 61 V CA -0.777 61.641 62.300 0.197 0.000 0.850 61 V CB 1.354 33.351 31.823 0.291 0.000 0.987 61 V HN 0.747 nan 8.190 nan 0.000 0.436 62 K N 3.644 124.093 120.400 0.082 0.000 2.221 62 K HA 0.740 5.060 4.320 -0.000 0.000 0.258 62 K C -1.244 175.368 176.600 0.020 0.000 0.944 62 K CA -0.761 55.553 56.287 0.044 0.000 0.823 62 K CB 2.558 35.076 32.500 0.030 0.000 1.113 62 K HN 0.407 nan 8.250 nan 0.000 0.431 63 V N 2.614 122.525 119.914 -0.006 0.000 2.304 63 V HA 0.410 4.529 4.120 -0.000 0.000 0.278 63 V C 0.329 176.386 176.094 -0.063 0.000 1.018 63 V CA -0.478 61.790 62.300 -0.054 0.000 0.814 63 V CB 0.858 32.624 31.823 -0.095 0.000 1.021 63 V HN 1.046 nan 8.190 nan 0.000 0.440 64 G N 2.768 111.520 108.800 -0.080 0.000 3.286 64 G HA2 0.573 4.533 3.960 -0.000 0.000 0.166 64 G HA3 0.573 4.533 3.960 -0.000 0.000 0.166 64 G C 1.096 175.967 174.900 -0.048 0.000 1.155 64 G CA 0.285 45.339 45.100 -0.076 0.000 0.871 64 G HN 0.661 nan 8.290 nan 0.000 0.637 65 A N -1.250 121.541 122.820 -0.049 0.000 1.978 65 A HA 0.283 4.602 4.320 -0.000 0.000 0.220 65 A C 0.874 178.434 177.584 -0.040 0.000 1.170 65 A CA 1.307 53.324 52.037 -0.034 0.000 0.636 65 A CB -0.495 18.487 19.000 -0.031 0.000 0.810 65 A HN 0.530 nan 8.150 nan 0.000 0.448 66 V N -0.196 119.682 119.914 -0.061 0.000 2.459 66 V HA 0.572 4.692 4.120 -0.000 0.000 0.295 66 V C 0.533 176.583 176.094 -0.074 0.000 1.029 66 V CA -0.814 61.448 62.300 -0.064 0.000 0.874 66 V CB 1.131 32.909 31.823 -0.076 0.000 0.985 66 V HN 0.498 nan 8.190 nan 0.000 0.438 67 A N 3.941 126.727 122.820 -0.057 0.000 2.548 67 A HA 0.148 4.468 4.320 -0.000 0.000 0.247 67 A C 0.279 177.821 177.584 -0.070 0.000 1.067 67 A CA 0.193 52.202 52.037 -0.047 0.000 0.757 67 A CB -0.347 18.633 19.000 -0.033 0.000 0.996 67 A HN 0.934 nan 8.150 nan 0.000 0.504 68 H N 3.181 122.146 119.070 -0.175 0.000 2.629 68 H HA 0.283 4.839 4.556 -0.000 0.000 0.357 68 H C -2.334 172.879 175.328 -0.190 0.000 1.121 68 H CA -1.500 54.400 56.048 -0.247 0.000 1.406 68 H CB 0.816 30.372 29.762 -0.343 0.000 1.456 68 H HN 0.367 nan 8.280 nan 0.000 0.579 69 P HA -0.006 nan 4.420 nan 0.000 0.268 69 P C -0.168 177.141 177.300 0.015 0.000 1.208 69 P CA 0.212 63.183 63.100 -0.216 0.000 0.777 69 P CB 0.479 31.985 31.700 -0.324 0.000 0.875 70 M N 1.483 121.104 119.600 0.034 0.000 2.952 70 M HA 0.251 4.731 4.480 -0.000 0.000 0.259 70 M C -0.370 175.958 176.300 0.046 0.000 1.306 70 M CA -0.182 55.175 55.300 0.096 0.000 0.626 70 M CB 0.423 33.064 32.600 0.069 0.000 1.423 70 M HN 0.252 nan 8.290 nan 0.000 0.459 71 E N 0.514 120.765 120.200 0.085 0.000 2.222 71 E HA 0.329 4.679 4.350 -0.000 0.000 0.267 71 E C 0.589 177.231 176.600 0.071 0.000 0.963 71 E CA -0.338 56.098 56.400 0.060 0.000 0.837 71 E CB 1.547 31.301 29.700 0.090 0.000 1.183 71 E HN 0.387 nan 8.360 nan 0.000 0.403 72 E N 0.879 121.086 120.200 0.013 0.000 2.118 72 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 72 E C 0.819 177.516 176.600 0.162 0.000 0.992 72 E CA 1.270 57.668 56.400 -0.003 0.000 0.804 72 E CB 0.107 29.808 29.700 0.002 0.000 0.741 72 E HN 0.239 nan 8.360 nan 0.000 0.458 73 K N -0.369 120.138 120.400 0.178 0.000 2.404 73 K HA 0.090 4.410 4.320 -0.000 0.000 0.194 73 K C 0.120 176.898 176.600 0.296 0.000 1.023 73 K CA 0.152 56.560 56.287 0.203 0.000 1.094 73 K CB 0.411 32.982 32.500 0.117 0.000 0.841 73 K HN 0.135 nan 8.250 nan 0.000 0.523 74 H N 0.056 119.266 119.070 0.234 0.000 3.289 74 H HA 0.088 4.644 4.556 -0.000 0.000 0.330 74 H C -1.949 173.597 175.328 0.364 0.000 1.187 74 H CA -0.863 55.315 56.048 0.218 0.000 1.601 74 H CB 0.662 30.500 29.762 0.126 0.000 1.997 74 H HN 0.040 nan 8.280 nan 0.000 0.489 75 Y N 2.819 123.161 120.300 0.070 0.000 2.638 75 Y HA 0.463 5.013 4.550 -0.000 0.000 0.335 75 Y C -1.798 174.040 175.900 -0.103 0.000 1.155 75 Y CA -1.650 56.443 58.100 -0.012 0.000 1.046 75 Y CB 0.713 39.188 38.460 0.025 0.000 1.303 75 Y HN 0.173 nan 8.280 nan 0.000 0.460 76 I N 3.307 123.793 120.570 -0.139 0.000 2.379 76 I HA 0.157 4.327 4.170 -0.000 0.000 0.290 76 I C 0.778 176.813 176.117 -0.137 0.000 1.063 76 I CA 0.152 61.282 61.300 -0.284 0.000 1.351 76 I CB 0.993 38.846 38.000 -0.244 0.000 1.410 76 I HN 0.888 nan 8.210 nan 0.000 0.505 77 Q N 5.096 124.686 119.800 -0.350 0.000 2.269 77 Q HA -0.026 4.314 4.340 -0.000 0.000 0.201 77 Q C -0.593 175.588 176.000 0.300 0.000 0.946 77 Q CA 1.113 56.867 55.803 -0.082 0.000 0.877 77 Q CB 0.319 28.910 28.738 -0.245 0.000 0.963 77 Q HN 0.797 nan 8.270 nan 0.000 0.472 78 W N -1.286 120.099 121.300 0.143 0.000 3.153 78 W HA 0.636 5.296 4.660 0.000 0.000 0.316 78 W C -1.857 174.701 176.519 0.065 0.000 1.255 78 W CA -0.950 56.419 57.345 0.039 0.000 1.192 78 W CB 0.406 29.740 29.460 -0.210 0.000 1.400 78 W HN -0.311 nan 8.180 nan 0.000 0.568 79 I N 1.921 122.693 120.570 0.336 0.000 2.608 79 I HA 0.418 4.588 4.170 -0.000 0.000 0.295 79 I C -0.344 176.016 176.117 0.404 0.000 1.049 79 I CA -1.081 60.417 61.300 0.331 0.000 1.063 79 I CB 2.161 40.345 38.000 0.306 0.000 1.248 79 I HN 0.507 nan 8.210 nan 0.000 0.424 80 E N 4.586 124.947 120.200 0.269 0.000 2.312 80 E HA 0.602 4.952 4.350 -0.000 0.000 0.267 80 E C -1.586 174.833 176.600 -0.301 0.000 0.894 80 E CA -0.995 55.429 56.400 0.040 0.000 0.773 80 E CB 3.331 33.080 29.700 0.081 0.000 1.241 80 E HN 0.198 nan 8.360 nan 0.000 0.432 81 L N 2.667 123.463 121.223 -0.712 0.000 2.356 81 L HA 0.443 4.783 4.340 -0.000 0.000 0.277 81 L C -1.614 174.990 176.870 -0.443 0.000 0.996 81 L CA -0.372 54.044 54.840 -0.706 0.000 0.822 81 L CB 1.163 42.530 42.059 -1.153 0.000 1.256 81 L HN 0.430 nan 8.230 nan 0.000 0.413 82 L N 4.929 125.965 121.223 -0.312 0.000 2.322 82 L HA 0.936 5.276 4.340 -0.000 0.000 0.281 82 L C -0.411 176.313 176.870 -0.244 0.000 1.014 82 L CA -0.693 54.009 54.840 -0.229 0.000 0.815 82 L CB 1.716 43.690 42.059 -0.141 0.000 1.247 82 L HN 0.755 nan 8.230 nan 0.000 0.421 83 A N 2.008 124.691 122.820 -0.228 0.000 2.491 83 A HA 0.505 4.825 4.320 -0.000 0.000 0.293 83 A C -0.221 177.281 177.584 -0.137 0.000 1.047 83 A CA -0.552 51.372 52.037 -0.188 0.000 0.735 83 A CB 1.027 19.897 19.000 -0.217 0.000 1.281 83 A HN 0.875 nan 8.150 nan 0.000 0.398 84 D N 1.346 121.690 120.400 -0.093 0.000 4.186 84 D HA -0.248 4.392 4.640 -0.000 0.000 0.245 84 D C -0.035 176.231 176.300 -0.057 0.000 0.660 84 D CA 2.269 56.231 54.000 -0.062 0.000 0.950 84 D CB -0.285 40.486 40.800 -0.048 0.000 0.415 84 D HN 0.646 nan 8.370 nan 0.000 0.358 85 D N 1.744 122.116 120.400 -0.046 0.000 2.525 85 D HA 0.231 4.871 4.640 -0.000 0.000 0.229 85 D C -0.364 175.922 176.300 -0.024 0.000 1.202 85 D CA 0.126 54.109 54.000 -0.028 0.000 0.828 85 D CB 0.167 40.962 40.800 -0.009 0.000 1.008 85 D HN 0.153 nan 8.370 nan 0.000 0.493 86 K N -0.257 120.101 120.400 -0.070 0.000 2.156 86 K HA 0.564 4.884 4.320 -0.000 0.000 0.254 86 K C -0.885 175.664 176.600 -0.085 0.000 0.950 86 K CA -0.685 55.556 56.287 -0.077 0.000 0.849 86 K CB 2.575 34.896 32.500 -0.299 0.000 1.100 86 K HN -0.086 nan 8.250 nan 0.000 0.434 87 C N 4.016 123.338 119.300 0.037 0.000 2.547 87 C HA 0.447 4.907 4.460 -0.000 0.000 0.327 87 C C -1.466 173.655 174.990 0.219 0.000 1.076 87 C CA -0.663 58.375 59.018 0.033 0.000 1.390 87 C CB -0.615 27.135 27.740 0.015 0.000 1.918 87 C HN 0.660 nan 8.230 nan 0.000 0.438 88 Y N 3.705 123.940 120.300 -0.108 0.000 2.341 88 Y HA 0.481 5.031 4.550 -0.000 0.000 0.340 88 Y C 0.914 176.817 175.900 0.004 0.000 0.997 88 Y CA -0.531 57.557 58.100 -0.021 0.000 1.149 88 Y CB 1.590 40.073 38.460 0.039 0.000 1.171 88 Y HN 0.571 nan 8.280 nan 0.000 0.494 89 T N 4.036 118.676 114.554 0.145 0.000 2.779 89 T HA 0.323 4.673 4.350 -0.000 0.000 0.280 89 T C -0.479 174.198 174.700 -0.039 0.000 0.987 89 T CA -0.792 61.278 62.100 -0.052 0.000 0.966 89 T CB 1.226 69.859 68.868 -0.392 0.000 0.933 89 T HN 0.387 nan 8.240 nan 0.000 0.442 90 Q N 3.114 122.950 119.800 0.060 0.000 2.368 90 Q HA 0.509 4.849 4.340 -0.000 0.000 0.263 90 Q C -1.503 174.497 176.000 0.000 0.000 1.009 90 Q CA -0.537 55.294 55.803 0.046 0.000 0.818 90 Q CB 0.195 28.965 28.738 0.053 0.000 1.239 90 Q HN 0.512 nan 8.270 nan 0.000 0.464 91 F N 3.372 123.453 119.950 0.218 0.000 2.389 91 F HA 0.443 4.969 4.527 -0.000 0.000 0.337 91 F C 0.125 176.053 175.800 0.214 0.000 1.112 91 F CA -0.180 57.981 58.000 0.269 0.000 1.192 91 F CB 0.604 39.726 39.000 0.202 0.000 1.185 91 F HN 0.420 nan 8.300 nan 0.000 0.552 92 L N 1.781 123.265 121.223 0.435 0.000 2.283 92 L HA 0.638 4.978 4.340 -0.000 0.000 0.259 92 L C -0.731 176.326 176.870 0.312 0.000 1.027 92 L CA -1.153 53.865 54.840 0.297 0.000 0.828 92 L CB 2.404 44.605 42.059 0.237 0.000 1.380 92 L HN 0.496 nan 8.230 nan 0.000 0.425 93 K N 0.354 120.857 120.400 0.171 0.000 2.477 93 K HA 0.488 4.808 4.320 -0.000 0.000 0.255 93 K C -2.694 173.837 176.600 -0.115 0.000 0.952 93 K CA -1.888 54.408 56.287 0.015 0.000 0.826 93 K CB 2.165 34.663 32.500 -0.003 0.000 1.331 93 K HN 0.164 nan 8.250 nan 0.000 0.437 94 P HA -0.079 nan 4.420 nan 0.000 0.265 94 P C 0.585 177.819 177.300 -0.110 0.000 1.187 94 P CA 1.163 64.097 63.100 -0.276 0.000 0.766 94 P CB 0.403 31.884 31.700 -0.364 0.000 0.820 95 G N 0.969 109.738 108.800 -0.052 0.000 2.241 95 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.244 95 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.244 95 G C 0.182 175.078 174.900 -0.008 0.000 0.998 95 G CA -0.250 44.834 45.100 -0.027 0.000 0.621 95 G HN 0.571 nan 8.290 nan 0.000 0.519 96 Q N 0.379 120.182 119.800 0.004 0.000 2.249 96 Q HA 0.684 5.024 4.340 -0.000 0.000 0.226 96 Q C 0.609 176.624 176.000 0.024 0.000 0.983 96 Q CA -0.134 55.681 55.803 0.019 0.000 0.930 96 Q CB 1.287 30.047 28.738 0.037 0.000 1.193 96 Q HN 0.717 nan 8.270 nan 0.000 0.508 97 A N 2.091 124.923 122.820 0.020 0.000 2.407 97 A HA 0.287 4.607 4.320 -0.000 0.000 0.248 97 A C -2.049 175.552 177.584 0.029 0.000 1.082 97 A CA -1.175 50.873 52.037 0.019 0.000 0.785 97 A CB -0.194 18.812 19.000 0.010 0.000 1.020 97 A HN 0.447 nan 8.150 nan 0.000 0.489 98 P HA 0.283 nan 4.420 nan 0.000 0.225 98 P C -0.809 176.503 177.300 0.020 0.000 1.813 98 P CA 0.410 63.524 63.100 0.023 0.000 1.013 98 P CB -0.218 31.492 31.700 0.017 0.000 1.961 99 E N 0.447 120.664 120.200 0.028 0.000 2.423 99 E HA 0.782 5.132 4.350 -0.000 0.000 0.280 99 E C -1.368 175.237 176.600 0.009 0.000 1.030 99 E CA -1.102 55.315 56.400 0.029 0.000 0.812 99 E CB 2.276 31.987 29.700 0.017 0.000 1.313 99 E HN 0.180 nan 8.360 nan 0.000 0.456 100 A N 0.780 123.593 122.820 -0.011 0.000 2.574 100 A HA 0.676 4.996 4.320 -0.000 0.000 0.297 100 A C -1.554 175.870 177.584 -0.266 0.000 1.062 100 A CA -0.560 51.366 52.037 -0.185 0.000 0.686 100 A CB 1.577 20.424 19.000 -0.254 0.000 1.285 100 A HN 0.227 nan 8.150 nan 0.000 0.403 101 V N 1.341 121.008 119.914 -0.413 0.000 2.459 101 V HA 0.666 4.786 4.120 -0.000 0.000 0.295 101 V C -1.259 174.562 176.094 -0.455 0.000 1.029 101 V CA -0.231 61.915 62.300 -0.258 0.000 0.874 101 V CB 1.110 32.874 31.823 -0.099 0.000 0.985 101 V HN 0.676 nan 8.190 nan 0.000 0.438 102 F N 4.187 124.231 119.950 0.156 0.000 2.529 102 F HA 0.559 5.085 4.527 -0.000 0.000 0.320 102 F C -0.010 175.908 175.800 0.197 0.000 1.118 102 F CA -0.702 57.422 58.000 0.208 0.000 0.915 102 F CB 1.739 40.881 39.000 0.236 0.000 1.161 102 F HN 0.191 nan 8.300 nan 0.000 0.445 103 L N 5.583 127.018 121.223 0.353 0.000 2.358 103 L HA 0.442 4.782 4.340 -0.000 0.000 0.274 103 L C -0.681 176.349 176.870 0.267 0.000 1.136 103 L CA 0.110 55.093 54.840 0.238 0.000 0.970 103 L CB -0.160 41.994 42.059 0.159 0.000 1.314 103 L HN 0.564 nan 8.230 nan 0.000 0.427 104 I N 2.362 123.073 120.570 0.234 0.000 2.476 104 I HA 0.148 4.318 4.170 -0.000 0.000 0.281 104 I C -0.044 176.163 176.117 0.149 0.000 1.040 104 I CA -0.364 61.026 61.300 0.150 0.000 1.094 104 I CB 2.040 40.046 38.000 0.010 0.000 1.219 104 I HN 0.479 nan 8.210 nan 0.000 0.450 105 E N 6.307 126.562 120.200 0.091 0.000 1.802 105 E HA 0.450 4.800 4.350 -0.000 0.000 0.265 105 E C -0.281 176.361 176.600 0.070 0.000 1.168 105 E CA -0.215 56.227 56.400 0.071 0.000 1.033 105 E CB 0.536 30.265 29.700 0.047 0.000 1.095 105 E HN 0.563 nan 8.360 nan 0.000 0.436 106 A N 1.194 124.091 122.820 0.127 0.000 2.455 106 A HA 0.612 4.932 4.320 -0.000 0.000 0.300 106 A C 0.548 178.228 177.584 0.159 0.000 1.040 106 A CA -0.450 51.644 52.037 0.095 0.000 0.697 106 A CB 1.473 20.485 19.000 0.020 0.000 1.265 106 A HN 0.468 nan 8.150 nan 0.000 0.407 107 A N 1.477 124.354 122.820 0.095 0.000 1.968 107 A HA 0.171 4.491 4.320 -0.000 0.000 0.217 107 A C 0.884 178.521 177.584 0.089 0.000 1.169 107 A CA 1.157 53.264 52.037 0.116 0.000 0.638 107 A CB -0.016 19.022 19.000 0.063 0.000 0.812 107 A HN 0.492 nan 8.150 nan 0.000 0.446 108 K N 0.411 120.816 120.400 0.008 0.000 2.413 108 K HA 0.514 4.834 4.320 -0.000 0.000 0.257 108 K C -1.015 175.504 176.600 -0.134 0.000 0.946 108 K CA -0.280 55.974 56.287 -0.054 0.000 0.823 108 K CB 1.777 34.252 32.500 -0.041 0.000 1.109 108 K HN 0.255 nan 8.250 nan 0.000 0.427 109 V N -0.805 118.972 119.914 -0.227 0.000 3.102 109 V HA 0.680 4.800 4.120 -0.000 0.000 0.312 109 V C -0.637 175.314 176.094 -0.238 0.000 1.135 109 V CA -0.961 61.158 62.300 -0.302 0.000 1.022 109 V CB 2.289 33.776 31.823 -0.561 0.000 1.056 109 V HN 0.272 nan 8.190 nan 0.000 0.436 110 V N 1.912 121.697 119.914 -0.216 0.000 2.487 110 V HA 0.862 4.982 4.120 -0.000 0.000 0.298 110 V C 0.468 176.461 176.094 -0.169 0.000 1.028 110 V CA 0.070 62.275 62.300 -0.159 0.000 0.860 110 V CB 1.298 33.050 31.823 -0.118 0.000 0.991 110 V HN 1.429 nan 8.190 nan 0.000 0.427 111 A N 6.123 128.869 122.820 -0.122 0.000 2.312 111 A HA 0.902 5.221 4.320 -0.000 0.000 0.326 111 A C -0.121 177.460 177.584 -0.005 0.000 1.172 111 A CA -0.678 51.309 52.037 -0.083 0.000 0.821 111 A CB 0.943 19.922 19.000 -0.035 0.000 1.166 111 A HN 0.833 nan 8.150 nan 0.000 0.493 112 R N 0.676 121.207 120.500 0.051 0.000 2.854 112 R HA 0.632 4.972 4.340 -0.000 0.000 0.271 112 R C -1.242 175.189 176.300 0.219 0.000 0.994 112 R CA -0.704 55.483 56.100 0.144 0.000 0.945 112 R CB 2.168 32.602 30.300 0.223 0.000 1.194 112 R HN 0.918 nan 8.270 nan 0.000 0.476 113 E N 0.429 120.786 120.200 0.261 0.000 2.390 113 E HA 0.307 4.657 4.350 -0.000 0.000 0.277 113 E C -1.826 174.871 176.600 0.161 0.000 0.939 113 E CA -0.912 55.586 56.400 0.163 0.000 0.769 113 E CB 1.498 31.235 29.700 0.062 0.000 1.251 113 E HN 0.542 nan 8.360 nan 0.000 0.450 114 Y N 1.113 121.175 120.300 -0.395 0.000 2.338 114 Y HA 0.503 5.053 4.550 0.000 0.000 0.333 114 Y C -1.290 174.290 175.900 -0.534 0.000 0.968 114 Y CA -1.315 56.466 58.100 -0.530 0.000 1.123 114 Y CB 1.490 39.215 38.460 -1.224 0.000 1.165 114 Y HN 1.007 nan 8.280 nan 0.000 0.452 115 C N 7.895 126.755 119.300 -0.734 0.000 2.319 115 C HA 0.262 4.722 4.460 -0.000 0.000 0.335 115 C C 1.395 176.010 174.990 -0.626 0.000 1.274 115 C CA -0.361 58.350 59.018 -0.512 0.000 1.806 115 C CB -0.245 27.446 27.740 -0.081 0.000 2.329 115 C HN 1.058 nan 8.230 nan 0.000 0.524 116 N N 4.740 123.205 118.700 -0.391 0.000 2.272 116 N HA -0.167 4.573 4.740 -0.000 0.000 0.185 116 N C 1.052 176.467 175.510 -0.159 0.000 1.014 116 N CA 1.876 54.800 53.050 -0.210 0.000 0.870 116 N CB -0.112 38.247 38.487 -0.214 0.000 0.975 116 N HN 0.699 nan 8.380 nan 0.000 0.433 117 I N 0.163 120.626 120.570 -0.179 0.000 3.039 117 I HA 0.009 4.179 4.170 -0.000 0.000 0.270 117 I C 0.939 176.812 176.117 -0.406 0.000 1.150 117 I CA 0.650 61.752 61.300 -0.329 0.000 1.448 117 I CB -1.173 36.475 38.000 -0.587 0.000 1.197 117 I HN 0.139 nan 8.210 nan 0.000 0.450 118 H N 0.644 119.692 119.070 -0.037 0.000 2.520 118 H HA 0.452 5.008 4.556 -0.000 0.000 0.284 118 H C 1.242 176.552 175.328 -0.031 0.000 1.037 118 H CA 0.422 56.434 56.048 -0.060 0.000 1.168 118 H CB 0.241 29.848 29.762 -0.258 0.000 1.497 118 H HN 0.389 nan 8.280 nan 0.000 0.547 119 G N 0.537 109.170 108.800 -0.280 0.000 2.553 119 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.242 119 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.242 119 G C -0.715 174.035 174.900 -0.250 0.000 1.277 119 G CA -0.365 44.488 45.100 -0.413 0.000 0.910 119 G HN 0.578 nan 8.290 nan 0.000 0.576 120 H N -0.557 118.389 119.070 -0.206 0.000 2.488 120 H HA 0.551 5.107 4.556 -0.000 0.000 0.322 120 H C -0.858 174.256 175.328 -0.356 0.000 1.078 120 H CA -0.851 55.170 56.048 -0.045 0.000 1.260 120 H CB 0.732 30.543 29.762 0.082 0.000 1.425 120 H HN 0.484 nan 8.280 nan 0.000 0.471 121 W N 4.548 125.873 121.300 0.042 0.000 2.936 121 W HA 0.348 5.008 4.660 -0.001 0.000 0.338 121 W C -1.007 175.455 176.519 -0.095 0.000 1.121 121 W CA -0.747 56.567 57.345 -0.052 0.000 1.209 121 W CB 1.639 31.105 29.460 0.010 0.000 1.420 121 W HN 0.533 nan 8.180 nan 0.000 0.516 122 K N 0.951 121.408 120.400 0.094 0.000 2.533 122 K HA 1.002 5.322 4.320 -0.000 0.000 0.272 122 K C -1.328 175.303 176.600 0.052 0.000 0.985 122 K CA -1.123 55.177 56.287 0.022 0.000 0.876 122 K CB 2.279 34.719 32.500 -0.099 0.000 1.452 122 K HN 0.519 nan 8.250 nan 0.000 0.439 123 A N 0.772 123.603 122.820 0.018 0.000 2.609 123 A HA 0.615 4.935 4.320 -0.000 0.000 0.291 123 A C -1.764 175.801 177.584 -0.032 0.000 1.096 123 A CA -0.789 51.253 52.037 0.009 0.000 0.684 123 A CB 1.639 20.655 19.000 0.027 0.000 1.282 123 A HN 0.907 nan 8.150 nan 0.000 0.412 124 E N 0.584 120.763 120.200 -0.034 0.000 2.393 124 E HA 0.558 4.908 4.350 -0.000 0.000 0.273 124 E C -1.051 175.519 176.600 -0.050 0.000 0.918 124 E CA -0.986 55.376 56.400 -0.063 0.000 0.773 124 E CB 1.619 31.283 29.700 -0.061 0.000 1.275 124 E HN 0.687 nan 8.360 nan 0.000 0.451 125 N N 0.000 118.656 118.700 -0.073 0.000 1.763 125 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 125 N CA 0.000 53.030 53.050 -0.033 0.000 0.885 125 N CB 0.000 38.472 38.487 -0.026 0.000 1.341 125 N HN 0.000 nan 8.380 nan 0.000 0.667