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 3erw_1_C DATA FIRST_RESID 35 DATA SEQUENCE AVFLXKTIEG EDISIPNKGQ KTILHFWTSW CPPCKKELPQ FQSFYDAHPS DATA SEQUENCE DSVKLVTVNL VNSEQNQQVV EDFIKANKLT FPIVLDSKGE LXKEYHIITI DATA SEQUENCE PTSFLLNEKG EIEKTKIGPX TAEQLKEWTE 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 35 A HA 0.000 nan 4.320 nan 0.000 0.244 35 A C 0.000 177.345 177.584 -0.398 0.000 1.274 35 A CA 0.000 51.855 52.037 -0.303 0.000 0.836 35 A CB 0.000 18.751 19.000 -0.415 0.000 0.831 36 V N -0.112 119.590 119.914 -0.352 0.000 2.713 36 V HA 0.967 5.087 4.120 0.000 0.000 0.307 36 V C -0.851 174.988 176.094 -0.425 0.000 1.052 36 V CA -0.898 61.253 62.300 -0.247 0.000 0.967 36 V CB 1.259 33.053 31.823 -0.049 0.000 1.019 36 V HN 0.794 nan 8.190 nan 0.000 0.459 37 F N 3.954 123.937 119.950 0.056 0.000 2.458 37 F HA 0.750 5.277 4.527 0.000 0.000 0.336 37 F C 0.179 176.005 175.800 0.044 0.000 1.114 37 F CA -0.548 57.484 58.000 0.053 0.000 0.987 37 F CB 1.623 40.669 39.000 0.076 0.000 1.130 37 F HN 0.415 nan 8.300 nan 0.000 0.458 41 T N 3.233 117.807 114.554 0.033 0.000 2.855 41 T HA 0.044 4.394 4.350 0.000 0.000 0.314 41 T C 1.505 176.217 174.700 0.019 0.000 1.077 41 T CA -0.060 62.057 62.100 0.029 0.000 1.095 41 T CB 0.347 69.237 68.868 0.037 0.000 0.987 41 T HN 0.486 nan 8.240 nan 0.000 0.546 42 I N 1.589 122.169 120.570 0.016 0.000 2.454 42 I HA -0.072 4.098 4.170 0.000 0.000 0.254 42 I C 1.779 177.899 176.117 0.005 0.000 1.156 42 I CA 1.503 62.809 61.300 0.011 0.000 1.433 42 I CB -0.277 37.732 38.000 0.016 0.000 1.082 42 I HN 0.641 nan 8.210 nan 0.000 0.432 43 E N -0.138 120.063 120.200 0.002 0.000 2.445 43 E HA 0.294 4.644 4.350 0.000 0.000 0.189 43 E C 1.574 178.181 176.600 0.011 0.000 1.069 43 E CA 0.655 57.055 56.400 0.000 0.000 0.871 43 E CB -0.243 29.453 29.700 -0.007 0.000 0.991 43 E HN 0.421 nan 8.360 nan 0.000 0.481 44 G N 1.094 109.903 108.800 0.015 0.000 2.241 44 G HA2 -0.392 3.568 3.960 0.000 0.000 0.244 44 G HA3 -0.392 3.568 3.960 0.000 0.000 0.244 44 G C 0.266 175.181 174.900 0.026 0.000 0.998 44 G CA 0.211 45.322 45.100 0.019 0.000 0.621 44 G HN 0.413 nan 8.290 nan 0.000 0.519 45 E N 1.369 121.588 120.200 0.031 0.000 2.413 45 E HA 0.246 4.596 4.350 0.000 0.000 0.263 45 E C -0.811 175.815 176.600 0.044 0.000 1.015 45 E CA -0.250 56.174 56.400 0.040 0.000 0.916 45 E CB 0.236 29.967 29.700 0.052 0.000 0.947 45 E HN 0.228 nan 8.360 nan 0.000 0.440 46 D N 4.143 124.571 120.400 0.045 0.000 2.316 46 D HA 0.223 4.863 4.640 0.000 0.000 0.245 46 D C -0.397 175.939 176.300 0.059 0.000 1.171 46 D CA -0.146 53.883 54.000 0.048 0.000 0.856 46 D CB 0.637 41.462 40.800 0.042 0.000 1.090 46 D HN 0.239 nan 8.370 nan 0.000 0.476 47 I N 1.306 121.916 120.570 0.066 0.000 2.693 47 I HA 0.271 4.441 4.170 0.000 0.000 0.303 47 I C 0.271 176.442 176.117 0.090 0.000 1.025 47 I CA -0.890 60.457 61.300 0.078 0.000 1.086 47 I CB 1.844 39.890 38.000 0.076 0.000 1.268 47 I HN 0.274 nan 8.210 nan 0.000 0.440 48 S N 5.352 121.112 115.700 0.100 0.000 2.599 48 S HA 0.869 5.339 4.470 0.000 0.000 0.294 48 S C -0.847 173.841 174.600 0.148 0.000 1.094 48 S CA -0.694 57.580 58.200 0.123 0.000 0.931 48 S CB 1.861 65.120 63.200 0.099 0.000 1.093 48 S HN 0.330 nan 8.310 nan 0.000 0.488 49 I N 1.683 122.382 120.570 0.215 0.000 2.531 49 I HA 0.384 4.554 4.170 0.000 0.000 0.283 49 I C -2.800 173.503 176.117 0.311 0.000 1.083 49 I CA -2.082 59.367 61.300 0.249 0.000 1.071 49 I CB 2.355 40.505 38.000 0.249 0.000 1.210 49 I HN 0.444 nan 8.210 nan 0.000 0.450 50 P HA 0.118 nan 4.420 nan 0.000 0.277 50 P C -0.796 176.574 177.300 0.117 0.000 1.271 50 P CA -0.540 62.649 63.100 0.149 0.000 0.795 50 P CB 0.641 32.413 31.700 0.120 0.000 1.101 51 N N 0.823 119.584 118.700 0.101 0.000 2.518 51 N HA 0.038 4.779 4.740 0.000 0.000 0.283 51 N C -0.181 175.371 175.510 0.070 0.000 1.119 51 N CA -0.282 52.821 53.050 0.088 0.000 0.983 51 N CB 0.486 39.028 38.487 0.092 0.000 1.139 51 N HN 0.277 nan 8.380 nan 0.000 0.465 52 K N 2.263 122.699 120.400 0.061 0.000 2.466 52 K HA -0.037 4.283 4.320 0.000 0.000 0.278 52 K C 0.607 177.234 176.600 0.045 0.000 1.048 52 K CA 0.785 57.100 56.287 0.047 0.000 1.088 52 K CB -0.360 32.165 32.500 0.042 0.000 0.884 52 K HN 0.738 nan 8.250 nan 0.000 0.478 53 G N 3.449 112.273 108.800 0.039 0.000 2.421 53 G HA2 -0.314 3.646 3.960 0.000 0.000 0.300 53 G HA3 -0.314 3.646 3.960 0.000 0.000 0.300 53 G C -0.318 174.606 174.900 0.041 0.000 0.974 53 G CA 1.040 46.161 45.100 0.035 0.000 1.062 53 G HN 0.717 nan 8.290 nan 0.000 0.514 54 Q N -1.682 118.146 119.800 0.048 0.000 2.594 54 Q HA 0.418 4.758 4.340 0.000 0.000 0.278 54 Q C -0.575 175.462 176.000 0.062 0.000 0.961 54 Q CA -0.971 54.865 55.803 0.055 0.000 0.844 54 Q CB 1.347 30.123 28.738 0.064 0.000 1.475 54 Q HN 0.261 nan 8.270 nan 0.000 0.389 55 K N 0.567 121.004 120.400 0.062 0.000 2.154 55 K HA 0.500 4.820 4.320 0.000 0.000 0.264 55 K C -1.112 175.545 176.600 0.094 0.000 1.008 55 K CA 0.144 56.470 56.287 0.066 0.000 0.937 55 K CB 1.160 33.691 32.500 0.053 0.000 1.002 55 K HN 0.516 nan 8.250 nan 0.000 0.469 56 T N 2.833 117.448 114.554 0.101 0.000 2.881 56 T HA 0.411 4.761 4.350 0.000 0.000 0.290 56 T C -0.335 174.461 174.700 0.160 0.000 1.000 56 T CA -0.629 61.550 62.100 0.132 0.000 0.978 56 T CB 0.665 69.606 68.868 0.122 0.000 0.997 56 T HN 0.362 nan 8.240 nan 0.000 0.443 57 I N 3.676 124.378 120.570 0.219 0.000 2.297 57 I HA 0.325 4.495 4.170 0.000 0.000 0.291 57 I C -0.670 175.604 176.117 0.263 0.000 1.033 57 I CA -0.759 60.714 61.300 0.289 0.000 1.253 57 I CB 0.992 39.207 38.000 0.359 0.000 1.396 57 I HN 0.297 nan 8.210 nan 0.000 0.476 58 L N 7.935 129.312 121.223 0.257 0.000 2.282 58 L HA 0.450 4.790 4.340 0.000 0.000 0.288 58 L C -0.714 176.279 176.870 0.206 0.000 1.033 58 L CA -0.117 54.807 54.840 0.140 0.000 0.807 58 L CB 0.789 42.872 42.059 0.040 0.000 1.209 58 L HN 0.466 nan 8.230 nan 0.000 0.423 59 H N 4.075 123.074 119.070 -0.118 0.000 2.589 59 H HA 0.569 5.125 4.556 0.000 0.000 0.351 59 H C -1.716 173.460 175.328 -0.254 0.000 1.074 59 H CA -0.592 55.370 56.048 -0.143 0.000 1.203 59 H CB 1.023 30.544 29.762 -0.401 0.000 1.558 59 H HN 0.465 nan 8.280 nan 0.000 0.522 60 F N 6.055 125.710 119.950 -0.492 0.000 2.458 60 F HA 0.413 4.940 4.527 0.000 0.000 0.336 60 F C -0.566 174.967 175.800 -0.445 0.000 1.114 60 F CA -0.324 57.453 58.000 -0.372 0.000 0.987 60 F CB 1.023 39.907 39.000 -0.194 0.000 1.130 60 F HN 0.540 nan 8.300 nan 0.000 0.458 61 W N 1.366 122.444 121.300 -0.369 0.000 2.959 61 W HA 0.688 5.349 4.660 0.000 0.000 0.358 61 W C -1.814 174.526 176.519 -0.298 0.000 1.228 61 W CA -1.073 56.056 57.345 -0.360 0.000 1.183 61 W CB 0.887 30.119 29.460 -0.380 0.000 1.467 61 W HN 0.579 nan 8.180 nan 0.000 0.578 62 T N -2.108 112.323 114.554 -0.205 0.000 2.883 62 T HA 0.385 4.735 4.350 0.000 0.000 0.296 62 T C 0.777 175.340 174.700 -0.227 0.000 1.117 62 T CA 0.144 61.967 62.100 -0.461 0.000 1.006 62 T CB 1.645 70.039 68.868 -0.790 0.000 1.191 62 T HN 0.653 nan 8.240 nan 0.000 0.508 63 S N 0.093 115.568 115.700 -0.374 0.000 2.414 63 S HA -0.056 4.414 4.470 0.000 0.000 0.227 63 S C 1.740 176.132 174.600 -0.346 0.000 1.022 63 S CA 0.462 58.261 58.200 -0.669 0.000 0.958 63 S CB -0.729 61.777 63.200 -1.157 0.000 0.797 63 S HN 0.906 nan 8.310 nan 0.000 0.493 64 W N 0.845 122.048 121.300 -0.162 0.000 2.737 64 W HA 0.366 5.026 4.660 0.000 0.000 0.262 64 W C 0.821 177.336 176.519 -0.007 0.000 1.282 64 W CA -0.652 56.657 57.345 -0.061 0.000 1.386 64 W CB -1.289 28.141 29.460 -0.050 0.000 1.099 64 W HN 0.275 nan 8.180 nan 0.000 0.621 65 C N 6.068 125.000 119.300 -0.612 0.000 2.601 65 C HA 0.019 4.480 4.460 0.000 0.000 0.405 65 C C -0.254 174.674 174.990 -0.102 0.000 1.441 65 C CA -0.978 57.761 59.018 -0.465 0.000 1.555 65 C CB -0.070 27.312 27.740 -0.596 0.000 2.450 65 C HN 0.036 nan 8.230 nan 0.000 0.614 66 P HA -0.073 nan 4.420 nan 0.000 0.215 66 P C -1.530 175.788 177.300 0.029 0.000 1.157 66 P CA 2.130 65.261 63.100 0.052 0.000 0.874 66 P CB -0.748 30.997 31.700 0.074 0.000 0.790 67 P HA -0.066 nan 4.420 nan 0.000 0.217 67 P C 1.201 178.513 177.300 0.021 0.000 1.151 67 P CA 1.139 64.247 63.100 0.013 0.000 0.828 67 P CB -0.554 31.149 31.700 0.005 0.000 0.788 68 C N -0.148 119.157 119.300 0.007 0.000 2.436 68 C HA -0.112 4.348 4.460 0.000 0.000 0.277 68 C C 2.633 177.645 174.990 0.037 0.000 1.241 68 C CA 0.862 59.900 59.018 0.035 0.000 1.721 68 C CB -1.386 26.374 27.740 0.035 0.000 2.043 68 C HN 0.256 nan 8.230 nan 0.000 0.472 69 K N 1.362 121.796 120.400 0.057 0.000 2.059 69 K HA -0.252 4.068 4.320 0.000 0.000 0.212 69 K C 1.987 178.645 176.600 0.096 0.000 1.050 69 K CA 2.080 58.444 56.287 0.128 0.000 0.927 69 K CB -0.156 32.432 32.500 0.147 0.000 0.714 69 K HN 0.682 nan 8.250 nan 0.000 0.447 70 K N -0.362 120.075 120.400 0.062 0.000 2.459 70 K HA -0.070 4.250 4.320 0.000 0.000 0.193 70 K C 1.630 178.246 176.600 0.027 0.000 1.030 70 K CA 1.102 57.414 56.287 0.043 0.000 1.026 70 K CB 0.308 32.827 32.500 0.032 0.000 0.809 70 K HN 0.193 nan 8.250 nan 0.000 0.504 71 E N 0.567 120.786 120.200 0.031 0.000 2.340 71 E HA -0.026 4.324 4.350 0.000 0.000 0.194 71 E C 1.470 178.107 176.600 0.061 0.000 0.996 71 E CA -0.042 56.379 56.400 0.036 0.000 0.869 71 E CB 0.235 29.969 29.700 0.057 0.000 0.835 71 E HN 0.169 nan 8.360 nan 0.000 0.493 72 L N 1.381 122.613 121.223 0.015 0.000 2.079 72 L HA -0.108 4.232 4.340 0.000 0.000 0.210 72 L C -0.844 176.083 176.870 0.095 0.000 1.081 72 L CA 1.646 56.480 54.840 -0.009 0.000 0.752 72 L CB -1.586 40.447 42.059 -0.044 0.000 0.896 72 L HN 0.166 nan 8.230 nan 0.000 0.433 73 P HA -0.147 nan 4.420 nan 0.000 0.220 73 P C 1.633 178.965 177.300 0.053 0.000 1.148 73 P CA 0.770 63.912 63.100 0.070 0.000 0.803 73 P CB 0.177 31.897 31.700 0.032 0.000 0.782 74 Q N -1.341 118.466 119.800 0.011 0.000 2.119 74 Q HA -0.082 4.258 4.340 0.000 0.000 0.201 74 Q C 1.694 177.596 176.000 -0.164 0.000 0.972 74 Q CA 1.691 57.438 55.803 -0.094 0.000 0.847 74 Q CB -0.966 27.673 28.738 -0.165 0.000 0.903 74 Q HN 0.217 nan 8.270 nan 0.000 0.433 75 F N -0.683 119.125 119.950 -0.237 0.000 2.259 75 F HA -0.107 4.420 4.527 0.000 0.000 0.298 75 F C 2.361 178.087 175.800 -0.125 0.000 1.088 75 F CA 0.888 58.682 58.000 -0.343 0.000 1.358 75 F CB -0.030 38.429 39.000 -0.902 0.000 1.040 75 F HN 0.137 nan 8.300 nan 0.000 0.505 76 Q N 0.273 120.218 119.800 0.241 0.000 2.046 76 Q HA -0.167 4.174 4.340 0.000 0.000 0.200 76 Q C 2.460 178.620 176.000 0.266 0.000 0.975 76 Q CA 2.090 58.142 55.803 0.415 0.000 0.836 76 Q CB -0.647 28.296 28.738 0.341 0.000 0.896 76 Q HN 0.228 nan 8.270 nan 0.000 0.428 77 S N -0.742 115.049 115.700 0.153 0.000 2.353 77 S HA -0.189 4.281 4.470 0.000 0.000 0.222 77 S C 1.809 176.471 174.600 0.104 0.000 1.035 77 S CA 1.400 59.658 58.200 0.096 0.000 1.025 77 S CB -0.752 62.474 63.200 0.044 0.000 0.902 77 S HN 0.553 nan 8.310 nan 0.000 0.440 78 F N 1.201 121.116 119.950 -0.059 0.000 2.095 78 F HA -0.111 4.416 4.527 0.000 0.000 0.298 78 F C 2.064 177.882 175.800 0.029 0.000 1.104 78 F CA 1.921 59.870 58.000 -0.085 0.000 1.232 78 F CB -1.150 37.705 39.000 -0.242 0.000 0.987 78 F HN 0.409 nan 8.300 nan 0.000 0.475 79 Y N 1.353 121.503 120.300 -0.250 0.000 2.181 79 Y HA -0.211 4.339 4.550 0.000 0.000 0.288 79 Y C 2.194 178.029 175.900 -0.108 0.000 1.146 79 Y CA 2.176 60.135 58.100 -0.235 0.000 1.164 79 Y CB -0.772 37.747 38.460 0.098 0.000 0.982 79 Y HN 0.099 nan 8.280 nan 0.000 0.515 80 D N -0.171 120.228 120.400 -0.001 0.000 2.144 80 D HA -0.113 4.528 4.640 0.000 0.000 0.200 80 D C 2.189 178.422 176.300 -0.111 0.000 0.978 80 D CA 1.354 55.319 54.000 -0.059 0.000 0.833 80 D CB -0.431 40.395 40.800 0.044 0.000 0.961 80 D HN 0.466 nan 8.370 nan 0.000 0.470 81 A N -0.073 122.685 122.820 -0.102 0.000 2.066 81 A HA -0.131 4.189 4.320 0.000 0.000 0.218 81 A C 0.550 178.078 177.584 -0.093 0.000 1.157 81 A CA 0.897 52.884 52.037 -0.083 0.000 0.670 81 A CB -0.697 18.272 19.000 -0.052 0.000 0.804 81 A HN 0.399 nan 8.150 nan 0.000 0.453 82 H N -0.856 118.004 119.070 -0.349 0.000 2.496 82 H HA -0.108 4.448 4.556 0.000 0.000 0.323 82 H C -1.769 173.427 175.328 -0.219 0.000 1.054 82 H CA 0.393 56.227 56.048 -0.357 0.000 1.095 82 H CB -1.225 28.354 29.762 -0.306 0.000 1.595 82 H HN 0.332 nan 8.280 nan 0.000 0.388 83 P HA -0.057 nan 4.420 nan 0.000 0.216 83 P C 0.179 177.343 177.300 -0.226 0.000 1.153 83 P CA 1.469 64.465 63.100 -0.173 0.000 0.848 83 P CB 0.473 32.160 31.700 -0.020 0.000 0.787 84 S N -1.508 113.974 115.700 -0.362 0.000 2.536 84 S HA 0.274 4.744 4.470 0.000 0.000 0.298 84 S C 0.153 174.517 174.600 -0.394 0.000 1.083 84 S CA -0.685 57.361 58.200 -0.257 0.000 0.995 84 S CB 0.886 64.038 63.200 -0.080 0.000 1.058 84 S HN -0.160 nan 8.310 nan 0.000 0.488 85 D N 1.263 121.575 120.400 -0.145 0.000 2.392 85 D HA 0.094 4.734 4.640 0.000 0.000 0.206 85 D C 1.218 177.530 176.300 0.019 0.000 1.046 85 D CA 0.549 54.544 54.000 -0.008 0.000 0.865 85 D CB 0.370 41.211 40.800 0.067 0.000 0.969 85 D HN 0.543 nan 8.370 nan 0.000 0.509 86 S N -0.399 115.304 115.700 0.005 0.000 2.577 86 S HA 0.216 4.686 4.470 0.000 0.000 0.219 86 S C 0.469 175.096 174.600 0.045 0.000 0.962 86 S CA -0.420 57.798 58.200 0.029 0.000 0.921 86 S CB 0.684 63.899 63.200 0.025 0.000 0.789 86 S HN -0.158 nan 8.310 nan 0.000 0.497 87 V N 1.782 121.723 119.914 0.046 0.000 2.588 87 V HA 0.515 4.635 4.120 0.000 0.000 0.304 87 V C -0.523 175.643 176.094 0.119 0.000 1.042 87 V CA -0.751 61.605 62.300 0.093 0.000 0.877 87 V CB 2.087 33.988 31.823 0.129 0.000 0.996 87 V HN 0.106 nan 8.190 nan 0.000 0.425 88 K N 3.587 124.078 120.400 0.151 0.000 2.307 88 K HA 0.514 4.834 4.320 0.000 0.000 0.263 88 K C -1.178 175.559 176.600 0.228 0.000 0.973 88 K CA -0.802 55.592 56.287 0.178 0.000 0.846 88 K CB 1.808 34.398 32.500 0.149 0.000 1.100 88 K HN 0.579 nan 8.250 nan 0.000 0.438 89 L N 5.551 126.946 121.223 0.286 0.000 2.278 89 L HA 0.306 4.646 4.340 0.000 0.000 0.287 89 L C -0.727 176.288 176.870 0.243 0.000 1.072 89 L CA -0.290 54.746 54.840 0.327 0.000 0.819 89 L CB 1.022 43.353 42.059 0.452 0.000 1.176 89 L HN 0.289 nan 8.230 nan 0.000 0.435 90 V N 4.152 124.176 119.914 0.184 0.000 2.540 90 V HA 0.690 4.810 4.120 0.000 0.000 0.302 90 V C -0.379 175.754 176.094 0.064 0.000 1.035 90 V CA 0.018 62.389 62.300 0.117 0.000 0.873 90 V CB 2.093 33.959 31.823 0.072 0.000 0.992 90 V HN 0.841 nan 8.190 nan 0.000 0.428 91 T N 5.484 120.091 114.554 0.090 0.000 2.829 91 T HA 0.660 5.010 4.350 0.000 0.000 0.280 91 T C -0.827 173.883 174.700 0.017 0.000 0.999 91 T CA -0.299 61.873 62.100 0.120 0.000 0.983 91 T CB 1.509 70.590 68.868 0.355 0.000 0.968 91 T HN 0.755 nan 8.240 nan 0.000 0.446 92 V N 5.186 124.964 119.914 -0.227 0.000 2.350 92 V HA 0.402 4.522 4.120 0.000 0.000 0.285 92 V C 0.316 176.042 176.094 -0.614 0.000 1.014 92 V CA -1.163 60.867 62.300 -0.450 0.000 0.831 92 V CB 1.338 32.643 31.823 -0.862 0.000 1.000 92 V HN 0.799 nan 8.190 nan 0.000 0.433 93 N N 4.767 123.074 118.700 -0.654 0.000 2.488 93 N HA 0.273 5.013 4.740 0.000 0.000 0.274 93 N C -0.443 174.753 175.510 -0.523 0.000 1.111 93 N CA -0.480 51.967 53.050 -1.006 0.000 0.974 93 N CB 1.289 39.200 38.487 -0.959 0.000 1.089 93 N HN 0.641 nan 8.380 nan 0.000 0.465 94 L N 5.032 125.977 121.223 -0.463 0.000 2.399 94 L HA 0.094 4.434 4.340 0.000 0.000 0.257 94 L C 1.798 178.564 176.870 -0.174 0.000 1.236 94 L CA -0.307 54.405 54.840 -0.213 0.000 1.144 94 L CB 0.599 42.576 42.059 -0.136 0.000 1.379 94 L HN 0.454 nan 8.230 nan 0.000 0.414 95 V N 2.874 122.692 119.914 -0.160 0.000 2.490 95 V HA -0.255 3.865 4.120 0.000 0.000 0.250 95 V C 1.735 177.802 176.094 -0.045 0.000 1.061 95 V CA 2.128 64.360 62.300 -0.114 0.000 1.064 95 V CB -0.198 31.565 31.823 -0.100 0.000 0.670 95 V HN 0.835 nan 8.190 nan 0.000 0.461 96 N N -0.305 118.377 118.700 -0.031 0.000 2.550 96 N HA -0.036 4.705 4.740 0.000 0.000 0.186 96 N C 1.183 176.706 175.510 0.022 0.000 1.110 96 N CA 0.876 53.923 53.050 -0.005 0.000 0.912 96 N CB 0.032 38.516 38.487 -0.005 0.000 0.968 96 N HN 0.378 nan 8.380 nan 0.000 0.448 97 S N -0.026 115.704 115.700 0.051 0.000 2.572 97 S HA 0.153 4.623 4.470 0.000 0.000 0.228 97 S C -0.015 174.741 174.600 0.259 0.000 0.963 97 S CA 0.015 58.309 58.200 0.156 0.000 0.939 97 S CB 0.311 63.637 63.200 0.210 0.000 0.804 97 S HN 0.221 nan 8.310 nan 0.000 0.480 98 E N 0.714 120.988 120.200 0.124 0.000 2.249 98 E HA 0.278 4.628 4.350 0.000 0.000 0.263 98 E C 0.572 177.185 176.600 0.022 0.000 0.950 98 E CA -0.581 55.889 56.400 0.118 0.000 0.827 98 E CB 0.728 30.457 29.700 0.049 0.000 1.220 98 E HN -0.103 nan 8.360 nan 0.000 0.411 99 Q N 1.165 120.966 119.800 0.001 0.000 1.998 99 Q HA -0.215 4.125 4.340 0.000 0.000 0.209 99 Q C 0.139 176.133 176.000 -0.010 0.000 1.002 99 Q CA 2.288 58.077 55.803 -0.023 0.000 0.858 99 Q CB -0.013 28.718 28.738 -0.013 0.000 0.932 99 Q HN 0.688 nan 8.270 nan 0.000 0.416 100 N N -3.872 114.830 118.700 0.003 0.000 3.378 100 N HA 0.075 4.816 4.740 0.000 0.000 0.294 100 N C -0.273 175.239 175.510 0.003 0.000 1.544 100 N CA -0.231 52.820 53.050 0.001 0.000 0.872 100 N CB -0.041 38.447 38.487 0.002 0.000 1.670 100 N HN -0.002 nan 8.380 nan 0.000 0.551 101 Q N -1.161 118.639 119.800 0.001 0.000 2.187 101 Q HA -0.115 4.225 4.340 0.000 0.000 0.199 101 Q C 1.343 177.353 176.000 0.017 0.000 0.957 101 Q CA 1.332 57.135 55.803 -0.000 0.000 0.857 101 Q CB -0.003 28.733 28.738 -0.004 0.000 0.929 101 Q HN 0.620 nan 8.270 nan 0.000 0.453 102 Q N 0.093 119.906 119.800 0.022 0.000 2.124 102 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 102 Q C 1.897 177.929 176.000 0.054 0.000 0.977 102 Q CA 1.744 57.567 55.803 0.033 0.000 0.850 102 Q CB -0.324 28.430 28.738 0.027 0.000 0.901 102 Q HN 0.312 nan 8.270 nan 0.000 0.429 103 V N -0.582 119.366 119.914 0.055 0.000 2.287 103 V HA -0.269 3.851 4.120 0.000 0.000 0.248 103 V C 2.254 178.425 176.094 0.129 0.000 1.053 103 V CA 1.716 64.067 62.300 0.085 0.000 1.027 103 V CB -0.618 31.245 31.823 0.066 0.000 0.646 103 V HN 0.264 nan 8.190 nan 0.000 0.447 104 V N -0.509 119.459 119.914 0.091 0.000 2.261 104 V HA -0.291 3.829 4.120 0.000 0.000 0.246 104 V C 2.427 178.631 176.094 0.184 0.000 1.047 104 V CA 2.209 64.580 62.300 0.118 0.000 1.015 104 V CB -0.750 31.076 31.823 0.006 0.000 0.642 104 V HN 0.507 nan 8.190 nan 0.000 0.446 105 E N 0.570 120.835 120.200 0.108 0.000 2.086 105 E HA -0.271 4.079 4.350 0.000 0.000 0.205 105 E C 1.914 178.577 176.600 0.104 0.000 1.027 105 E CA 2.076 58.529 56.400 0.090 0.000 0.830 105 E CB -0.390 29.342 29.700 0.054 0.000 0.751 105 E HN 0.641 nan 8.360 nan 0.000 0.456 106 D N -0.747 119.720 120.400 0.112 0.000 2.117 106 D HA -0.172 4.468 4.640 0.000 0.000 0.197 106 D C 1.777 178.155 176.300 0.130 0.000 0.987 106 D CA 0.796 54.857 54.000 0.101 0.000 0.829 106 D CB -0.484 40.375 40.800 0.100 0.000 0.961 106 D HN 0.183 nan 8.370 nan 0.000 0.460 107 F N 1.289 121.277 119.950 0.063 0.000 2.095 107 F HA -0.151 4.376 4.527 0.000 0.000 0.298 107 F C 2.187 178.026 175.800 0.065 0.000 1.104 107 F CA 1.215 59.265 58.000 0.083 0.000 1.232 107 F CB -0.203 38.880 39.000 0.139 0.000 0.987 107 F HN -0.139 nan 8.300 nan 0.000 0.475 108 I N 0.239 120.933 120.570 0.207 0.000 2.179 108 I HA -0.314 3.856 4.170 0.000 0.000 0.242 108 I C 2.540 178.604 176.117 -0.089 0.000 1.088 108 I CA 1.640 62.971 61.300 0.053 0.000 1.357 108 I CB -0.581 37.489 38.000 0.117 0.000 1.051 108 I HN 0.120 nan 8.210 nan 0.000 0.409 109 K N 1.184 121.560 120.400 -0.039 0.000 2.002 109 K HA -0.201 4.119 4.320 0.000 0.000 0.209 109 K C 2.231 178.776 176.600 -0.091 0.000 1.048 109 K CA 1.673 57.928 56.287 -0.055 0.000 0.930 109 K CB -0.189 32.300 32.500 -0.017 0.000 0.714 109 K HN 0.286 nan 8.250 nan 0.000 0.438 110 A N 1.369 124.127 122.820 -0.103 0.000 1.972 110 A HA -0.138 4.182 4.320 0.000 0.000 0.219 110 A C 1.535 179.007 177.584 -0.187 0.000 1.169 110 A CA 1.624 53.588 52.037 -0.122 0.000 0.635 110 A CB -0.407 18.534 19.000 -0.099 0.000 0.810 110 A HN 0.430 nan 8.150 nan 0.000 0.446 111 N N -0.343 118.172 118.700 -0.309 0.000 2.336 111 N HA 0.029 4.769 4.740 0.000 0.000 0.189 111 N C -0.611 174.770 175.510 -0.215 0.000 1.113 111 N CA 0.229 53.085 53.050 -0.323 0.000 0.858 111 N CB 0.125 38.268 38.487 -0.573 0.000 0.970 111 N HN 0.408 nan 8.380 nan 0.000 0.471 112 K N 0.750 121.045 120.400 -0.175 0.000 3.148 112 K HA -0.175 4.145 4.320 0.000 0.000 0.267 112 K C -0.894 175.605 176.600 -0.169 0.000 0.996 112 K CA 0.302 56.509 56.287 -0.134 0.000 0.737 112 K CB -1.164 31.284 32.500 -0.086 0.000 1.308 112 K HN 0.070 nan 8.250 nan 0.000 0.470 113 L N 0.568 121.634 121.223 -0.261 0.000 2.313 113 L HA 0.081 4.421 4.340 0.000 0.000 0.282 113 L C 1.520 178.069 176.870 -0.535 0.000 1.092 113 L CA 0.851 55.403 54.840 -0.480 0.000 0.831 113 L CB 1.187 42.897 42.059 -0.581 0.000 1.159 113 L HN 0.127 nan 8.230 nan 0.000 0.442 114 T N 2.725 116.944 114.554 -0.560 0.000 2.975 114 T HA 0.205 4.556 4.350 0.000 0.000 0.257 114 T C 0.436 174.826 174.700 -0.517 0.000 1.003 114 T CA -0.195 61.701 62.100 -0.340 0.000 0.932 114 T CB -0.049 68.789 68.868 -0.049 0.000 1.087 114 T HN 0.316 nan 8.240 nan 0.000 0.512 115 F N 1.705 121.319 119.950 -0.560 0.000 2.435 115 F HA 0.540 5.068 4.527 0.000 0.000 0.316 115 F C -2.732 172.827 175.800 -0.402 0.000 1.220 115 F CA -3.185 54.213 58.000 -1.004 0.000 1.241 115 F CB -1.006 37.563 39.000 -0.719 0.000 1.234 115 F HN -0.249 nan 8.300 nan 0.000 0.569 116 P HA 0.222 nan 4.420 nan 0.000 0.267 116 P C -0.711 176.686 177.300 0.161 0.000 1.209 116 P CA 0.389 63.526 63.100 0.062 0.000 0.763 116 P CB 0.447 32.211 31.700 0.108 0.000 0.816 117 I N 3.342 123.973 120.570 0.102 0.000 2.436 117 I HA 0.350 4.520 4.170 0.000 0.000 0.289 117 I C -0.323 175.832 176.117 0.063 0.000 1.010 117 I CA -0.964 60.430 61.300 0.158 0.000 1.098 117 I CB 2.181 40.305 38.000 0.207 0.000 1.266 117 I HN -0.022 nan 8.210 nan 0.000 0.434 118 V N 6.814 126.738 119.914 0.017 0.000 2.555 118 V HA 0.406 4.526 4.120 0.000 0.000 0.302 118 V C -0.416 175.620 176.094 -0.097 0.000 1.038 118 V CA -0.713 61.565 62.300 -0.037 0.000 0.887 118 V CB 2.207 33.997 31.823 -0.055 0.000 0.991 118 V HN 0.346 nan 8.190 nan 0.000 0.434 119 L N 3.788 124.962 121.223 -0.081 0.000 2.276 119 L HA 0.402 4.742 4.340 0.000 0.000 0.286 119 L C 0.403 177.221 176.870 -0.087 0.000 1.061 119 L CA -0.025 54.750 54.840 -0.108 0.000 0.807 119 L CB 0.825 42.840 42.059 -0.074 0.000 1.177 119 L HN 0.584 nan 8.230 nan 0.000 0.429 120 D N 1.002 121.340 120.400 -0.103 0.000 2.688 120 D HA 0.076 4.716 4.640 0.000 0.000 0.228 120 D C 0.992 177.272 176.300 -0.033 0.000 1.116 120 D CA 0.297 54.264 54.000 -0.054 0.000 1.023 120 D CB 0.418 41.202 40.800 -0.026 0.000 1.100 120 D HN 0.503 nan 8.370 nan 0.000 0.487 121 S N 0.981 116.667 115.700 -0.024 0.000 2.383 121 S HA -0.094 4.376 4.470 0.000 0.000 0.227 121 S C 1.649 176.249 174.600 0.001 0.000 1.026 121 S CA 0.779 58.971 58.200 -0.013 0.000 0.981 121 S CB 0.214 63.410 63.200 -0.006 0.000 0.818 121 S HN 0.332 nan 8.310 nan 0.000 0.472 122 K N 0.259 120.667 120.400 0.013 0.000 2.367 122 K HA 0.264 4.585 4.320 0.000 0.000 0.194 122 K C 1.307 177.921 176.600 0.023 0.000 1.027 122 K CA 0.607 56.908 56.287 0.023 0.000 1.075 122 K CB -0.115 32.409 32.500 0.039 0.000 0.845 122 K HN 0.433 nan 8.250 nan 0.000 0.529 123 G N 1.781 110.591 108.800 0.016 0.000 2.148 123 G HA2 -0.281 3.679 3.960 0.000 0.000 0.254 123 G HA3 -0.281 3.679 3.960 0.000 0.000 0.254 123 G C 0.821 175.734 174.900 0.022 0.000 0.981 123 G CA 0.542 45.650 45.100 0.013 0.000 0.670 123 G HN 0.263 nan 8.290 nan 0.000 0.528 124 E N -0.373 119.855 120.200 0.046 0.000 2.107 124 E HA 0.081 4.431 4.350 0.000 0.000 0.191 124 E C 2.087 178.709 176.600 0.038 0.000 0.982 124 E CA 0.397 56.850 56.400 0.088 0.000 0.809 124 E CB -0.037 29.786 29.700 0.206 0.000 0.756 124 E HN 0.689 nan 8.360 nan 0.000 0.459 128 E N 0.187 120.269 120.200 -0.197 0.000 2.150 128 E HA -0.097 4.253 4.350 0.000 0.000 0.193 128 E C 0.769 176.937 176.600 -0.720 0.000 0.985 128 E CA 1.669 57.857 56.400 -0.354 0.000 0.814 128 E CB -0.009 29.649 29.700 -0.069 0.000 0.752 128 E HN 0.503 nan 8.360 nan 0.000 0.466 129 Y N -0.593 119.470 120.300 -0.395 0.000 2.485 129 Y HA 0.240 4.790 4.550 0.000 0.000 0.260 129 Y C -0.379 175.387 175.900 -0.223 0.000 1.173 129 Y CA 0.265 58.141 58.100 -0.373 0.000 1.252 129 Y CB -0.145 38.084 38.460 -0.385 0.000 1.123 129 Y HN 0.117 nan 8.280 nan 0.000 0.524 130 H N -0.616 118.437 119.070 -0.028 0.000 2.677 130 H HA -0.154 4.402 4.556 0.000 0.000 0.321 130 H C -0.553 174.760 175.328 -0.026 0.000 1.171 130 H CA 0.022 56.057 56.048 -0.022 0.000 1.139 130 H CB -1.556 28.205 29.762 -0.002 0.000 1.515 130 H HN 0.092 nan 8.280 nan 0.000 0.423 131 I N 1.875 122.413 120.570 -0.054 0.000 2.379 131 I HA -0.036 4.134 4.170 0.000 0.000 0.290 131 I C 1.327 177.405 176.117 -0.065 0.000 1.063 131 I CA 0.180 61.399 61.300 -0.134 0.000 1.351 131 I CB 0.448 38.181 38.000 -0.445 0.000 1.410 131 I HN 0.440 nan 8.210 nan 0.000 0.505 132 I N 4.064 124.621 120.570 -0.022 0.000 4.456 132 I HA 0.089 4.259 4.170 0.000 0.000 0.329 132 I C 0.624 176.735 176.117 -0.010 0.000 1.313 132 I CA 0.622 61.919 61.300 -0.005 0.000 1.205 132 I CB 0.215 38.225 38.000 0.017 0.000 1.179 132 I HN 0.382 nan 8.210 nan 0.000 0.419 133 T N 4.546 119.087 114.554 -0.022 0.000 2.893 133 T HA 0.730 5.080 4.350 0.000 0.000 0.291 133 T C -0.159 174.515 174.700 -0.043 0.000 1.028 133 T CA -0.377 61.709 62.100 -0.022 0.000 0.995 133 T CB 2.757 71.620 68.868 -0.009 0.000 1.051 133 T HN 0.105 nan 8.240 nan 0.000 0.470 134 I N -0.315 120.225 120.570 -0.050 0.000 2.647 134 I HA 0.717 4.887 4.170 0.000 0.000 0.295 134 I C -3.122 172.969 176.117 -0.043 0.000 1.078 134 I CA -3.241 58.025 61.300 -0.057 0.000 1.048 134 I CB 2.361 40.298 38.000 -0.104 0.000 1.239 134 I HN 0.303 nan 8.210 nan 0.000 0.421 135 P HA 0.366 nan 4.420 nan 0.000 0.274 135 P C -0.856 176.466 177.300 0.037 0.000 1.231 135 P CA -0.068 63.056 63.100 0.039 0.000 0.790 135 P CB 1.062 32.876 31.700 0.189 0.000 0.951 136 T N 1.041 115.616 114.554 0.036 0.000 2.921 136 T HA 0.517 4.868 4.350 0.000 0.000 0.297 136 T C -0.788 173.933 174.700 0.034 0.000 1.013 136 T CA -0.472 61.608 62.100 -0.033 0.000 0.990 136 T CB 0.956 69.750 68.868 -0.123 0.000 1.023 136 T HN 0.184 nan 8.240 nan 0.000 0.447 137 S N 1.909 117.570 115.700 -0.065 0.000 2.526 137 S HA 0.824 5.294 4.470 0.000 0.000 0.293 137 S C -1.313 173.247 174.600 -0.066 0.000 1.092 137 S CA -0.739 57.536 58.200 0.126 0.000 0.980 137 S CB 0.901 64.298 63.200 0.329 0.000 1.048 137 S HN 0.534 nan 8.310 nan 0.000 0.483 138 F N 1.215 121.387 119.950 0.369 0.000 2.577 138 F HA 0.547 5.074 4.527 0.000 0.000 0.318 138 F C -0.277 175.531 175.800 0.012 0.000 1.065 138 F CA -0.948 57.148 58.000 0.160 0.000 0.929 138 F CB 1.141 40.206 39.000 0.108 0.000 1.237 138 F HN 0.238 nan 8.300 nan 0.000 0.468 139 L N 4.386 125.510 121.223 -0.166 0.000 2.280 139 L HA 0.563 4.903 4.340 0.000 0.000 0.287 139 L C -1.279 175.552 176.870 -0.065 0.000 1.023 139 L CA -0.490 54.196 54.840 -0.256 0.000 0.819 139 L CB 0.917 42.519 42.059 -0.761 0.000 1.212 139 L HN 0.564 nan 8.230 nan 0.000 0.420 140 L N 4.037 125.278 121.223 0.029 0.000 2.331 140 L HA 0.461 4.801 4.340 0.000 0.000 0.275 140 L C -0.035 176.855 176.870 0.033 0.000 1.022 140 L CA -0.970 53.902 54.840 0.052 0.000 0.812 140 L CB 1.714 43.834 42.059 0.103 0.000 1.257 140 L HN 0.626 nan 8.230 nan 0.000 0.435 141 N N 0.195 118.911 118.700 0.026 0.000 2.418 141 N HA 0.084 4.824 4.740 0.000 0.000 0.283 141 N C 0.368 175.903 175.510 0.041 0.000 1.267 141 N CA -0.592 52.473 53.050 0.024 0.000 0.975 141 N CB 0.259 38.753 38.487 0.011 0.000 1.167 141 N HN 0.541 nan 8.380 nan 0.000 0.581 142 E N -0.763 119.459 120.200 0.035 0.000 2.333 142 E HA -0.124 4.226 4.350 0.000 0.000 0.198 142 E C 0.499 177.122 176.600 0.039 0.000 1.007 142 E CA 0.920 57.344 56.400 0.040 0.000 0.845 142 E CB -0.142 29.577 29.700 0.032 0.000 0.766 142 E HN 0.549 nan 8.360 nan 0.000 0.507 143 K N -0.605 119.815 120.400 0.033 0.000 2.374 143 K HA 0.138 4.458 4.320 0.000 0.000 0.196 143 K C 1.004 177.626 176.600 0.036 0.000 1.023 143 K CA 0.448 56.752 56.287 0.027 0.000 1.103 143 K CB 0.962 33.472 32.500 0.017 0.000 0.848 143 K HN 0.174 nan 8.250 nan 0.000 0.528 144 G N 2.117 110.951 108.800 0.057 0.000 2.159 144 G HA2 -0.284 3.676 3.960 0.000 0.000 0.256 144 G HA3 -0.284 3.676 3.960 0.000 0.000 0.256 144 G C -0.397 174.546 174.900 0.071 0.000 0.977 144 G CA -0.049 45.102 45.100 0.086 0.000 0.652 144 G HN 0.398 nan 8.290 nan 0.000 0.531 145 E N -0.134 120.093 120.200 0.044 0.000 2.354 145 E HA 0.438 4.788 4.350 0.000 0.000 0.269 145 E C 0.691 177.316 176.600 0.042 0.000 1.036 145 E CA -0.490 55.929 56.400 0.032 0.000 0.876 145 E CB 1.024 30.734 29.700 0.017 0.000 1.009 145 E HN 0.379 nan 8.360 nan 0.000 0.416 146 I N 3.507 124.106 120.570 0.048 0.000 2.363 146 I HA -0.023 4.147 4.170 0.000 0.000 0.292 146 I C 1.106 177.243 176.117 0.032 0.000 1.075 146 I CA 0.302 61.645 61.300 0.072 0.000 1.333 146 I CB 0.348 38.422 38.000 0.123 0.000 1.415 146 I HN 0.625 nan 8.210 nan 0.000 0.502 147 E N 5.021 125.205 120.200 -0.025 0.000 2.102 147 E HA 0.057 4.407 4.350 0.000 0.000 0.190 147 E C -0.028 176.490 176.600 -0.138 0.000 0.971 147 E CA 0.684 57.033 56.400 -0.085 0.000 0.821 147 E CB 0.421 30.041 29.700 -0.133 0.000 0.777 147 E HN 0.461 nan 8.360 nan 0.000 0.460 148 K N 1.011 121.262 120.400 -0.248 0.000 2.422 148 K HA 0.429 4.749 4.320 0.000 0.000 0.251 148 K C -0.834 175.709 176.600 -0.095 0.000 0.933 148 K CA -0.411 55.695 56.287 -0.301 0.000 0.798 148 K CB 2.225 34.185 32.500 -0.900 0.000 1.238 148 K HN -0.163 nan 8.250 nan 0.000 0.428 149 T N 1.719 116.323 114.554 0.083 0.000 2.848 149 T HA 0.356 4.706 4.350 0.000 0.000 0.285 149 T C -0.733 174.063 174.700 0.161 0.000 0.995 149 T CA -0.773 61.396 62.100 0.116 0.000 0.970 149 T CB 1.597 70.566 68.868 0.168 0.000 0.976 149 T HN 0.136 nan 8.240 nan 0.000 0.441 150 K N 3.625 124.104 120.400 0.131 0.000 2.502 150 K HA 0.473 4.793 4.320 0.000 0.000 0.254 150 K C -1.099 175.493 176.600 -0.014 0.000 0.947 150 K CA -0.589 55.764 56.287 0.110 0.000 0.834 150 K CB 1.045 33.619 32.500 0.123 0.000 1.112 150 K HN 0.637 nan 8.250 nan 0.000 0.427 151 I N 3.051 123.615 120.570 -0.010 0.000 2.315 151 I HA 0.437 4.607 4.170 0.000 0.000 0.291 151 I C 0.765 176.878 176.117 -0.006 0.000 1.006 151 I CA -0.101 61.189 61.300 -0.018 0.000 1.265 151 I CB 1.221 39.216 38.000 -0.008 0.000 1.387 151 I HN 0.801 nan 8.210 nan 0.000 0.475 152 G N 6.707 115.508 108.800 0.000 0.000 2.541 152 G HA2 -0.076 3.884 3.960 0.000 0.000 0.686 152 G HA3 -0.076 3.884 3.960 0.000 0.000 0.686 152 G C -3.140 171.761 174.900 0.001 0.000 1.286 152 G CA -1.237 43.864 45.100 0.001 0.000 0.894 152 G HN 0.394 nan 8.290 nan 0.000 0.575 156 A N 0.460 123.080 122.820 -0.335 0.000 2.032 156 A HA -0.062 4.258 4.320 0.000 0.000 0.221 156 A C 1.814 179.243 177.584 -0.258 0.000 1.165 156 A CA 2.272 54.133 52.037 -0.293 0.000 0.645 156 A CB -1.028 17.906 19.000 -0.110 0.000 0.807 156 A HN 0.937 nan 8.150 nan 0.000 0.453 157 E N -0.226 119.839 120.200 -0.225 0.000 2.046 157 E HA -0.172 4.178 4.350 0.000 0.000 0.190 157 E C 2.165 178.619 176.600 -0.243 0.000 0.982 157 E CA 1.294 57.589 56.400 -0.175 0.000 0.800 157 E CB -0.305 29.313 29.700 -0.136 0.000 0.756 157 E HN 0.743 nan 8.360 nan 0.000 0.449 158 Q N 0.530 120.121 119.800 -0.348 0.000 2.124 158 Q HA -0.094 4.246 4.340 0.000 0.000 0.202 158 Q C 2.291 177.897 176.000 -0.656 0.000 0.977 158 Q CA 0.948 56.475 55.803 -0.460 0.000 0.850 158 Q CB -0.129 28.289 28.738 -0.534 0.000 0.901 158 Q HN 0.290 nan 8.270 nan 0.000 0.429 159 L N 0.725 121.480 121.223 -0.780 0.000 2.046 159 L HA -0.205 4.135 4.340 0.000 0.000 0.208 159 L C 2.555 179.072 176.870 -0.589 0.000 1.077 159 L CA 1.221 55.459 54.840 -1.003 0.000 0.747 159 L CB -0.361 40.665 42.059 -1.723 0.000 0.896 159 L HN 0.160 nan 8.230 nan 0.000 0.432 160 K N -0.074 120.149 120.400 -0.296 0.000 2.097 160 K HA -0.226 4.094 4.320 0.000 0.000 0.205 160 K C 2.171 178.786 176.600 0.024 0.000 1.050 160 K CA 1.208 57.509 56.287 0.024 0.000 0.938 160 K CB -0.012 32.517 32.500 0.049 0.000 0.718 160 K HN 0.148 nan 8.250 nan 0.000 0.442 161 E N 0.175 120.354 120.200 -0.034 0.000 2.077 161 E HA -0.201 4.149 4.350 0.000 0.000 0.193 161 E C 1.564 178.272 176.600 0.181 0.000 0.989 161 E CA 1.086 57.511 56.400 0.043 0.000 0.800 161 E CB -0.170 29.534 29.700 0.007 0.000 0.746 161 E HN 0.398 nan 8.360 nan 0.000 0.452 162 W N 1.089 122.332 121.300 -0.094 0.000 2.421 162 W HA -0.061 4.599 4.660 0.000 0.000 0.270 162 W C 2.279 178.785 176.519 -0.023 0.000 1.233 162 W CA 1.384 58.688 57.345 -0.068 0.000 1.226 162 W CB -0.870 28.521 29.460 -0.114 0.000 1.121 162 W HN 0.074 nan 8.180 nan 0.000 0.579 163 T N -0.373 114.308 114.554 0.211 0.000 3.014 163 T HA -0.033 4.317 4.350 0.000 0.000 0.263 163 T C 0.609 175.364 174.700 0.093 0.000 1.078 163 T CA 0.607 62.800 62.100 0.154 0.000 1.135 163 T CB 0.181 69.156 68.868 0.179 0.000 0.895 163 T HN 0.066 nan 8.240 nan 0.000 0.480 164 E N 0.000 120.251 120.200 0.085 0.000 2.725 164 E HA 0.000 4.350 4.350 0.000 0.000 0.291 164 E CA 0.000 56.432 56.400 0.054 0.000 0.976 164 E CB 0.000 29.728 29.700 0.047 0.000 0.812 164 E HN 0.000 nan 8.360 nan 0.000 0.440