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 3e0o_1_F DATA FIRST_RESID 1 DATA SEQUENCE MAYNKEEKIK SLNRMQYEVT QNNGTEPPFQ NEYWDHKEEG LYVDIVSGKP DATA SEQUENCE LFTSKDKFDS QCGWPSFTKP IEEEVEEKLD TSHGMIRTEV RSRTADSHLG DATA SEQUENCE HVFNDGPGPN GLRYCINSAA LRFVPKHKLK EEGYESYLHL F 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.137 176.300 -0.271 0.000 1.140 1 M CA 0.000 55.204 55.300 -0.161 0.000 0.988 1 M CB 0.000 32.538 32.600 -0.104 0.000 1.302 2 A N -0.753 121.864 122.820 -0.338 0.000 3.522 2 A HA 0.109 4.429 4.320 -0.000 0.000 0.100 2 A C 0.020 177.393 177.584 -0.351 0.000 1.309 2 A CA 0.335 52.108 52.037 -0.440 0.000 1.277 2 A CB -1.052 17.435 19.000 -0.855 0.000 0.983 2 A HN 0.989 nan 8.150 nan 0.000 0.456 3 Y N 1.793 122.102 120.300 0.015 0.000 2.476 3 Y HA 0.193 4.743 4.550 -0.000 0.000 0.283 3 Y C 1.986 177.897 175.900 0.019 0.000 1.109 3 Y CA 0.614 58.724 58.100 0.017 0.000 1.246 3 Y CB -0.586 37.882 38.460 0.013 0.000 1.068 3 Y HN 0.372 nan 8.280 nan 0.000 0.552 4 N N 1.989 120.682 118.700 -0.010 0.000 2.069 4 N HA -0.224 4.516 4.740 -0.000 0.000 0.191 4 N C 1.723 177.247 175.510 0.024 0.000 1.031 4 N CA 1.674 54.749 53.050 0.042 0.000 0.852 4 N CB -0.429 38.051 38.487 -0.011 0.000 1.018 4 N HN 0.445 nan 8.380 nan 0.000 0.423 5 K N 1.105 121.492 120.400 -0.021 0.000 2.059 5 K HA -0.242 4.077 4.320 -0.000 0.000 0.212 5 K C 1.959 178.584 176.600 0.042 0.000 1.050 5 K CA 1.641 57.930 56.287 0.004 0.000 0.927 5 K CB -0.022 32.466 32.500 -0.019 0.000 0.714 5 K HN -0.010 nan 8.250 nan 0.000 0.447 6 E N 1.188 121.420 120.200 0.053 0.000 2.038 6 E HA -0.233 4.116 4.350 -0.000 0.000 0.195 6 E C 1.725 178.368 176.600 0.072 0.000 1.000 6 E CA 2.299 58.742 56.400 0.073 0.000 0.803 6 E CB -0.152 29.600 29.700 0.087 0.000 0.750 6 E HN 0.598 nan 8.360 nan 0.000 0.448 7 E N -0.439 119.806 120.200 0.075 0.000 2.208 7 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 7 E C 1.969 178.604 176.600 0.059 0.000 0.988 7 E CA 1.184 57.622 56.400 0.063 0.000 0.828 7 E CB -0.174 29.567 29.700 0.068 0.000 0.763 7 E HN -0.010 nan 8.360 nan 0.000 0.478 8 K N 1.317 121.754 120.400 0.061 0.000 2.103 8 K HA 0.029 4.349 4.320 -0.000 0.000 0.204 8 K C 1.829 178.474 176.600 0.075 0.000 1.052 8 K CA 1.092 57.415 56.287 0.060 0.000 0.945 8 K CB -0.194 32.336 32.500 0.052 0.000 0.722 8 K HN 0.273 nan 8.250 nan 0.000 0.443 9 I N 0.504 121.127 120.570 0.089 0.000 2.286 9 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 9 I C 1.708 177.895 176.117 0.117 0.000 1.104 9 I CA 1.118 62.499 61.300 0.135 0.000 1.397 9 I CB -0.128 37.975 38.000 0.171 0.000 1.072 9 I HN 0.122 nan 8.210 nan 0.000 0.417 10 K N 0.372 120.812 120.400 0.067 0.000 2.360 10 K HA -0.092 4.228 4.320 -0.000 0.000 0.201 10 K C 2.116 178.730 176.600 0.024 0.000 1.046 10 K CA 1.060 57.360 56.287 0.020 0.000 0.945 10 K CB -0.075 32.434 32.500 0.016 0.000 0.750 10 K HN 0.230 nan 8.250 nan 0.000 0.464 11 S N 1.144 116.873 115.700 0.048 0.000 2.348 11 S HA 0.037 4.507 4.470 -0.000 0.000 0.219 11 S C 0.762 175.395 174.600 0.055 0.000 1.033 11 S CA 0.193 58.422 58.200 0.047 0.000 0.974 11 S CB -0.161 63.071 63.200 0.054 0.000 0.868 11 S HN 0.168 nan 8.310 nan 0.000 0.459 12 L N 3.509 124.781 121.223 0.081 0.000 2.605 12 L HA -0.055 4.285 4.340 -0.000 0.000 0.296 12 L C 0.682 177.601 176.870 0.082 0.000 1.255 12 L CA -0.476 54.423 54.840 0.098 0.000 0.879 12 L CB -0.394 41.755 42.059 0.150 0.000 1.124 12 L HN 0.393 nan 8.230 nan 0.000 0.507 13 N N 2.144 120.890 118.700 0.077 0.000 2.322 13 N HA 0.067 4.807 4.740 -0.000 0.000 0.270 13 N C 0.794 176.355 175.510 0.085 0.000 1.286 13 N CA -0.403 52.684 53.050 0.061 0.000 0.948 13 N CB 0.272 38.791 38.487 0.053 0.000 1.164 13 N HN 0.517 nan 8.380 nan 0.000 0.551 14 R N -1.258 119.283 120.500 0.068 0.000 2.083 14 R HA -0.173 4.167 4.340 -0.000 0.000 0.237 14 R C 1.857 178.236 176.300 0.132 0.000 1.137 14 R CA 1.827 57.981 56.100 0.090 0.000 0.951 14 R CB -0.369 29.966 30.300 0.059 0.000 0.851 14 R HN 0.694 nan 8.270 nan 0.000 0.434 15 M N 1.150 120.809 119.600 0.099 0.000 2.159 15 M HA -0.143 4.336 4.480 -0.000 0.000 0.263 15 M C 1.825 178.187 176.300 0.104 0.000 1.063 15 M CA 1.761 57.118 55.300 0.095 0.000 1.110 15 M CB -0.042 32.602 32.600 0.073 0.000 1.374 15 M HN 0.212 nan 8.290 nan 0.000 0.411 16 Q N -1.794 118.071 119.800 0.109 0.000 2.119 16 Q HA -0.197 4.143 4.340 -0.000 0.000 0.201 16 Q C 1.964 178.038 176.000 0.123 0.000 0.972 16 Q CA 1.770 57.635 55.803 0.104 0.000 0.847 16 Q CB -0.504 28.294 28.738 0.101 0.000 0.903 16 Q HN 0.655 nan 8.270 nan 0.000 0.433 17 Y N 1.865 122.191 120.300 0.043 0.000 2.153 17 Y HA -0.243 4.307 4.550 -0.000 0.000 0.289 17 Y C 2.387 178.313 175.900 0.044 0.000 1.127 17 Y CA 1.856 59.980 58.100 0.041 0.000 1.131 17 Y CB -0.055 38.425 38.460 0.034 0.000 0.995 17 Y HN 0.029 nan 8.280 nan 0.000 0.505 18 E N 0.081 120.373 120.200 0.153 0.000 2.114 18 E HA -0.182 4.168 4.350 -0.000 0.000 0.199 18 E C 1.998 178.597 176.600 -0.000 0.000 1.008 18 E CA 1.997 58.437 56.400 0.068 0.000 0.810 18 E CB -0.719 29.045 29.700 0.108 0.000 0.739 18 E HN 0.361 nan 8.360 nan 0.000 0.456 19 V N 0.035 119.971 119.914 0.036 0.000 2.256 19 V HA -0.200 3.920 4.120 -0.000 0.000 0.240 19 V C 2.586 178.727 176.094 0.077 0.000 1.036 19 V CA 2.268 64.616 62.300 0.081 0.000 1.008 19 V CB -1.059 30.813 31.823 0.082 0.000 0.648 19 V HN 0.604 nan 8.190 nan 0.000 0.453 20 T N -1.850 112.713 114.554 0.014 0.000 2.746 20 T HA -0.233 4.116 4.350 -0.000 0.000 0.267 20 T C 1.729 176.381 174.700 -0.079 0.000 1.039 20 T CA 1.416 63.513 62.100 -0.004 0.000 1.142 20 T CB -0.217 68.649 68.868 -0.003 0.000 0.866 20 T HN 0.395 nan 8.240 nan 0.000 0.444 21 Q N 0.945 120.589 119.800 -0.259 0.000 2.324 21 Q HA 0.226 4.565 4.340 -0.000 0.000 0.207 21 Q C 1.266 177.073 176.000 -0.320 0.000 0.928 21 Q CA 0.800 56.373 55.803 -0.384 0.000 0.890 21 Q CB -0.245 27.970 28.738 -0.872 0.000 1.001 21 Q HN 0.528 nan 8.270 nan 0.000 0.517 22 N N 1.275 119.787 118.700 -0.312 0.000 2.230 22 N HA 0.036 4.775 4.740 -0.000 0.000 0.202 22 N C -0.613 174.814 175.510 -0.138 0.000 1.119 22 N CA -0.034 52.908 53.050 -0.179 0.000 0.851 22 N CB 0.246 38.660 38.487 -0.122 0.000 0.990 22 N HN 0.107 nan 8.380 nan 0.000 0.497 23 N N -0.321 118.283 118.700 -0.161 0.000 2.708 23 N HA -0.146 4.594 4.740 -0.000 0.000 0.249 23 N C 0.344 175.702 175.510 -0.253 0.000 1.097 23 N CA 1.139 53.958 53.050 -0.385 0.000 0.710 23 N CB -1.459 36.733 38.487 -0.492 0.000 1.032 23 N HN 0.367 nan 8.380 nan 0.000 0.551 24 G N -0.842 107.937 108.800 -0.035 0.000 2.547 24 G HA2 0.579 4.539 3.960 -0.000 0.000 0.291 24 G HA3 0.579 4.539 3.960 -0.000 0.000 0.291 24 G C -0.254 174.699 174.900 0.089 0.000 1.211 24 G CA -0.047 45.068 45.100 0.025 0.000 0.950 24 G HN 0.088 nan 8.290 nan 0.000 0.504 25 T N 0.601 115.200 114.554 0.075 0.000 2.824 25 T HA 0.380 4.730 4.350 -0.000 0.000 0.282 25 T C 0.028 174.803 174.700 0.125 0.000 0.993 25 T CA -0.514 61.626 62.100 0.068 0.000 0.967 25 T CB 1.483 70.353 68.868 0.003 0.000 0.960 25 T HN 0.728 nan 8.240 nan 0.000 0.441 26 E N 4.107 124.404 120.200 0.162 0.000 2.398 26 E HA 0.234 4.584 4.350 -0.000 0.000 0.263 26 E C -2.398 174.404 176.600 0.336 0.000 1.046 26 E CA -1.794 54.731 56.400 0.208 0.000 0.908 26 E CB 0.159 29.974 29.700 0.193 0.000 0.963 26 E HN 0.214 nan 8.360 nan 0.000 0.431 27 P HA 0.118 nan 4.420 nan 0.000 0.269 27 P C -2.494 174.698 177.300 -0.180 0.000 1.209 27 P CA -1.394 61.745 63.100 0.066 0.000 0.776 27 P CB -0.084 31.624 31.700 0.013 0.000 0.876 28 P HA 0.084 nan 4.420 nan 0.000 0.267 28 P C -0.192 176.503 177.300 -1.008 0.000 1.205 28 P CA 0.334 62.641 63.100 -1.322 0.000 0.765 28 P CB -0.323 30.581 31.700 -1.326 0.000 0.828 29 F N 0.738 119.933 119.950 -1.258 0.000 2.935 29 F HA -0.255 4.272 4.527 -0.000 0.000 0.317 29 F C 0.539 175.992 175.800 -0.578 0.000 0.699 29 F CA 0.756 57.824 58.000 -1.553 0.000 1.127 29 F CB -2.233 36.112 39.000 -1.092 0.000 1.491 29 F HN 0.425 nan 8.300 nan 0.000 0.337 30 Q N 1.017 120.654 119.800 -0.271 0.000 2.656 30 Q HA 0.310 4.649 4.340 -0.000 0.000 0.389 30 Q C -0.350 175.667 176.000 0.027 0.000 0.883 30 Q CA -0.348 55.443 55.803 -0.020 0.000 1.056 30 Q CB 0.583 29.302 28.738 -0.031 0.000 1.391 30 Q HN 0.493 nan 8.270 nan 0.000 0.399 31 N N -1.516 117.263 118.700 0.132 0.000 2.494 31 N HA 0.117 4.857 4.740 -0.000 0.000 0.270 31 N C 0.077 175.706 175.510 0.198 0.000 1.285 31 N CA -0.602 52.525 53.050 0.128 0.000 0.812 31 N CB 1.427 39.991 38.487 0.129 0.000 1.557 31 N HN 0.060 nan 8.380 nan 0.000 0.487 32 E N 0.078 120.272 120.200 -0.010 0.000 2.208 32 E HA -0.067 4.283 4.350 -0.000 0.000 0.193 32 E C 0.223 176.897 176.600 0.124 0.000 0.988 32 E CA 1.013 57.380 56.400 -0.054 0.000 0.828 32 E CB 0.055 29.577 29.700 -0.297 0.000 0.763 32 E HN 0.615 nan 8.360 nan 0.000 0.478 33 Y N -0.684 119.722 120.300 0.178 0.000 2.457 33 Y HA -0.000 4.549 4.550 -0.000 0.000 0.263 33 Y C 1.886 177.812 175.900 0.044 0.000 1.164 33 Y CA -0.667 57.498 58.100 0.107 0.000 1.274 33 Y CB 0.117 38.626 38.460 0.082 0.000 1.097 33 Y HN 0.321 nan 8.280 nan 0.000 0.523 34 W N 1.018 122.372 121.300 0.090 0.000 2.402 34 W HA -0.101 4.559 4.660 -0.000 0.000 0.286 34 W C 0.527 177.036 176.519 -0.017 0.000 1.221 34 W CA 0.846 58.172 57.345 -0.032 0.000 1.257 34 W CB -0.725 28.666 29.460 -0.115 0.000 1.120 34 W HN 0.073 nan 8.180 nan 0.000 0.551 35 D N -0.424 119.397 120.400 -0.965 0.000 2.165 35 D HA -0.172 4.467 4.640 -0.000 0.000 0.213 35 D C 1.847 177.941 176.300 -0.343 0.000 0.983 35 D CA 1.441 54.892 54.000 -0.915 0.000 0.881 35 D CB -0.946 39.284 40.800 -0.951 0.000 1.028 35 D HN 0.064 nan 8.370 nan 0.000 0.457 36 H N 0.841 119.731 119.070 -0.301 0.000 1.452 36 H HA -0.356 4.200 4.556 -0.000 0.000 0.090 36 H C 0.480 175.701 175.328 -0.179 0.000 1.234 36 H CA 3.031 58.958 56.048 -0.201 0.000 1.901 36 H CB -0.342 29.357 29.762 -0.104 0.000 2.257 36 H HN 0.143 nan 8.280 nan 0.000 0.961 37 K N 0.447 120.877 120.400 0.050 0.000 3.209 37 K HA -0.213 4.107 4.320 -0.000 0.000 0.289 37 K C -0.328 176.300 176.600 0.046 0.000 1.191 37 K CA 1.045 57.343 56.287 0.019 0.000 0.851 37 K CB -0.761 31.705 32.500 -0.056 0.000 1.242 37 K HN 0.346 nan 8.250 nan 0.000 0.480 38 E N 1.847 122.106 120.200 0.097 0.000 2.227 38 E HA 0.110 4.460 4.350 -0.000 0.000 0.282 38 E C -0.582 176.192 176.600 0.289 0.000 1.015 38 E CA -0.432 56.009 56.400 0.068 0.000 0.823 38 E CB 0.877 30.436 29.700 -0.236 0.000 1.081 38 E HN 0.164 nan 8.360 nan 0.000 0.396 39 E N 2.899 123.264 120.200 0.274 0.000 2.238 39 E HA 0.294 4.644 4.350 -0.000 0.000 0.264 39 E C -0.304 176.542 176.600 0.409 0.000 1.136 39 E CA 0.178 56.785 56.400 0.345 0.000 0.929 39 E CB -0.146 29.716 29.700 0.271 0.000 1.010 39 E HN 0.678 nan 8.360 nan 0.000 0.440 40 G N 3.226 112.293 108.800 0.446 0.000 2.588 40 G HA2 0.356 4.316 3.960 -0.000 0.000 0.281 40 G HA3 0.356 4.316 3.960 -0.000 0.000 0.281 40 G C -1.922 172.981 174.900 0.005 0.000 1.223 40 G CA -0.739 44.376 45.100 0.024 0.000 0.871 40 G HN 0.395 nan 8.290 nan 0.000 0.492 41 L N 0.262 121.178 121.223 -0.511 0.000 2.376 41 L HA 0.698 5.038 4.340 -0.000 0.000 0.275 41 L C -1.647 174.888 176.870 -0.559 0.000 0.987 41 L CA -1.127 53.496 54.840 -0.361 0.000 0.828 41 L CB 1.439 43.259 42.059 -0.399 0.000 1.249 41 L HN 0.503 nan 8.230 nan 0.000 0.409 42 Y N 4.747 124.977 120.300 -0.118 0.000 2.556 42 Y HA 0.433 4.983 4.550 -0.000 0.000 0.352 42 Y C 0.444 176.264 175.900 -0.133 0.000 1.006 42 Y CA -0.198 57.836 58.100 -0.110 0.000 1.277 42 Y CB 0.935 39.371 38.460 -0.040 0.000 1.136 42 Y HN 0.346 nan 8.280 nan 0.000 0.523 43 V N 2.972 122.835 119.914 -0.084 0.000 2.997 43 V HA 0.061 4.180 4.120 -0.000 0.000 0.311 43 V C 0.155 176.271 176.094 0.037 0.000 1.066 43 V CA -0.783 61.470 62.300 -0.079 0.000 1.039 43 V CB 1.520 33.241 31.823 -0.171 0.000 1.081 43 V HN 0.599 nan 8.190 nan 0.000 0.467 44 D N 1.834 122.254 120.400 0.035 0.000 2.371 44 D HA 0.049 4.689 4.640 -0.000 0.000 0.256 44 D C 0.852 177.194 176.300 0.070 0.000 1.193 44 D CA 0.179 54.212 54.000 0.055 0.000 0.881 44 D CB 1.051 41.870 40.800 0.033 0.000 1.143 44 D HN 0.524 nan 8.370 nan 0.000 0.473 45 I N 3.618 124.240 120.570 0.087 0.000 3.083 45 I HA -0.172 3.997 4.170 -0.000 0.000 0.273 45 I C 1.078 177.240 176.117 0.074 0.000 1.297 45 I CA 0.428 61.784 61.300 0.092 0.000 1.452 45 I CB 0.405 38.470 38.000 0.107 0.000 1.078 45 I HN 0.264 nan 8.210 nan 0.000 0.484 46 V N -0.584 119.366 119.914 0.059 0.000 2.854 46 V HA -0.042 4.078 4.120 -0.000 0.000 0.236 46 V C 2.104 178.220 176.094 0.036 0.000 1.157 46 V CA 1.279 63.608 62.300 0.049 0.000 1.187 46 V CB 0.369 32.217 31.823 0.041 0.000 0.949 46 V HN 0.500 nan 8.190 nan 0.000 0.488 47 S N 0.196 115.914 115.700 0.029 0.000 2.524 47 S HA 0.238 4.708 4.470 -0.000 0.000 0.216 47 S C 1.735 176.351 174.600 0.027 0.000 0.987 47 S CA 0.829 59.040 58.200 0.018 0.000 0.909 47 S CB 0.595 63.800 63.200 0.008 0.000 0.781 47 S HN 1.215 nan 8.310 nan 0.000 0.521 48 G N 1.540 110.370 108.800 0.050 0.000 2.189 48 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.267 48 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.267 48 G C 0.017 174.980 174.900 0.106 0.000 0.975 48 G CA 0.334 45.488 45.100 0.089 0.000 0.644 48 G HN 0.513 nan 8.290 nan 0.000 0.537 49 K N 1.000 121.430 120.400 0.050 0.000 2.322 49 K HA 0.305 4.625 4.320 -0.000 0.000 0.283 49 K C -2.545 174.044 176.600 -0.019 0.000 1.042 49 K CA -1.633 54.673 56.287 0.032 0.000 0.958 49 K CB 0.997 33.510 32.500 0.021 0.000 0.984 49 K HN 0.031 nan 8.250 nan 0.000 0.473 50 P HA 0.018 nan 4.420 nan 0.000 0.265 50 P C 0.219 177.423 177.300 -0.160 0.000 1.222 50 P CA 0.363 63.333 63.100 -0.217 0.000 0.767 50 P CB 0.415 31.808 31.700 -0.512 0.000 0.801 51 L N 2.227 123.348 121.223 -0.170 0.000 2.362 51 L HA 0.267 4.607 4.340 -0.000 0.000 0.204 51 L C 0.361 176.722 176.870 -0.848 0.000 1.060 51 L CA 0.781 55.403 54.840 -0.365 0.000 0.827 51 L CB -0.081 41.927 42.059 -0.085 0.000 1.027 51 L HN 0.267 nan 8.230 nan 0.000 0.474 52 F N -1.489 118.291 119.950 -0.284 0.000 2.664 52 F HA 0.457 4.984 4.527 -0.000 0.000 0.317 52 F C -0.084 175.681 175.800 -0.058 0.000 1.108 52 F CA -0.754 57.013 58.000 -0.388 0.000 0.957 52 F CB 1.851 40.092 39.000 -1.266 0.000 1.365 52 F HN -0.433 nan 8.300 nan 0.000 0.475 53 T N -0.274 114.463 114.554 0.305 0.000 2.912 53 T HA 0.271 4.621 4.350 -0.000 0.000 0.288 53 T C 0.712 175.766 174.700 0.589 0.000 1.030 53 T CA -0.345 61.956 62.100 0.335 0.000 1.020 53 T CB 1.680 70.596 68.868 0.081 0.000 1.056 53 T HN 0.702 nan 8.240 nan 0.000 0.480 54 S N 1.645 117.649 115.700 0.508 0.000 2.447 54 S HA -0.069 4.401 4.470 -0.000 0.000 0.233 54 S C 1.516 176.290 174.600 0.290 0.000 1.006 54 S CA 0.672 59.194 58.200 0.537 0.000 0.957 54 S CB -0.275 63.198 63.200 0.454 0.000 0.773 54 S HN 0.639 nan 8.310 nan 0.000 0.507 55 K N 1.073 121.573 120.400 0.168 0.000 2.062 55 K HA 0.028 4.347 4.320 -0.000 0.000 0.205 55 K C 0.815 177.500 176.600 0.141 0.000 1.051 55 K CA 1.356 57.694 56.287 0.086 0.000 0.941 55 K CB -0.204 32.270 32.500 -0.045 0.000 0.719 55 K HN 0.273 nan 8.250 nan 0.000 0.440 56 D N 0.974 121.506 120.400 0.219 0.000 2.328 56 D HA -0.012 4.628 4.640 -0.000 0.000 0.226 56 D C -0.167 176.343 176.300 0.349 0.000 1.066 56 D CA 0.466 54.636 54.000 0.284 0.000 0.861 56 D CB 0.155 41.133 40.800 0.296 0.000 0.912 56 D HN 0.031 nan 8.370 nan 0.000 0.521 57 K N 1.390 121.897 120.400 0.178 0.000 2.262 57 K HA 0.254 4.573 4.320 -0.000 0.000 0.282 57 K C -0.663 175.877 176.600 -0.101 0.000 1.066 57 K CA -0.555 55.548 56.287 -0.308 0.000 0.901 57 K CB 0.198 32.356 32.500 -0.570 0.000 1.089 57 K HN -0.104 nan 8.250 nan 0.000 0.476 58 F N 0.655 120.488 119.950 -0.196 0.000 2.523 58 F HA 0.483 5.010 4.527 -0.000 0.000 0.329 58 F C -0.292 175.453 175.800 -0.092 0.000 1.061 58 F CA -1.343 56.602 58.000 -0.090 0.000 0.967 58 F CB 0.674 39.660 39.000 -0.024 0.000 1.218 58 F HN 0.278 nan 8.300 nan 0.000 0.480 59 D N 1.450 121.901 120.400 0.086 0.000 2.350 59 D HA 0.345 4.985 4.640 -0.000 0.000 0.249 59 D C -0.407 175.947 176.300 0.091 0.000 1.119 59 D CA 0.336 54.349 54.000 0.022 0.000 0.886 59 D CB 1.608 42.446 40.800 0.062 0.000 1.195 59 D HN 0.674 nan 8.370 nan 0.000 0.437 60 S N 1.390 117.103 115.700 0.022 0.000 2.697 60 S HA 0.318 4.788 4.470 -0.000 0.000 0.289 60 S C -0.214 174.461 174.600 0.125 0.000 1.149 60 S CA -0.548 57.693 58.200 0.069 0.000 0.850 60 S CB 1.456 64.615 63.200 -0.068 0.000 1.151 60 S HN 0.351 nan 8.310 nan 0.000 0.491 61 Q N 0.388 120.252 119.800 0.107 0.000 2.179 61 Q HA 0.156 4.496 4.340 -0.000 0.000 0.213 61 Q C 1.520 177.556 176.000 0.059 0.000 0.833 61 Q CA 0.094 55.985 55.803 0.146 0.000 0.990 61 Q CB 0.022 28.832 28.738 0.119 0.000 1.132 61 Q HN 0.841 nan 8.270 nan 0.000 0.493 62 C N -2.160 117.092 119.300 -0.081 0.000 2.467 62 C HA 0.367 4.826 4.460 -0.000 0.000 0.279 62 C C 1.619 176.048 174.990 -0.936 0.000 1.347 62 C CA 0.542 59.419 59.018 -0.235 0.000 1.748 62 C CB -0.776 26.979 27.740 0.024 0.000 1.977 62 C HN 0.574 nan 8.230 nan 0.000 0.501 63 G N -1.873 106.299 108.800 -1.047 0.000 2.131 63 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.201 63 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.201 63 G C -0.374 173.688 174.900 -1.396 0.000 1.000 63 G CA 0.105 43.980 45.100 -2.042 0.000 0.680 63 G HN 0.620 nan 8.290 nan 0.000 0.514 64 W N -0.096 120.998 121.300 -0.343 0.000 3.127 64 W HA 0.445 5.105 4.660 -0.000 0.000 0.330 64 W C -2.280 174.190 176.519 -0.081 0.000 1.187 64 W CA -2.087 55.167 57.345 -0.151 0.000 1.198 64 W CB 1.393 30.758 29.460 -0.159 0.000 1.408 64 W HN -0.019 nan 8.180 nan 0.000 0.529 65 P HA 0.070 nan 4.420 nan 0.000 0.266 65 P C -0.305 176.860 177.300 -0.224 0.000 1.195 65 P CA 0.488 63.530 63.100 -0.097 0.000 0.768 65 P CB 1.219 32.891 31.700 -0.047 0.000 0.838 66 S N 1.450 116.760 115.700 -0.650 0.000 2.541 66 S HA 0.710 5.179 4.470 -0.000 0.000 0.280 66 S C -1.012 173.011 174.600 -0.962 0.000 1.112 66 S CA -0.262 57.571 58.200 -0.611 0.000 0.925 66 S CB 0.734 63.479 63.200 -0.759 0.000 1.067 66 S HN 0.248 nan 8.310 nan 0.000 0.479 67 F N 0.774 120.645 119.950 -0.132 0.000 2.547 67 F HA 0.328 4.855 4.527 -0.000 0.000 0.316 67 F C 1.720 177.864 175.800 0.574 0.000 1.121 67 F CA -1.064 57.044 58.000 0.180 0.000 0.911 67 F CB 1.339 40.405 39.000 0.109 0.000 1.179 67 F HN 0.676 nan 8.300 nan 0.000 0.443 68 T N -1.065 113.952 114.554 0.772 0.000 2.759 68 T HA -0.111 4.239 4.350 -0.000 0.000 0.269 68 T C 0.256 175.226 174.700 0.451 0.000 1.042 68 T CA 1.462 63.864 62.100 0.504 0.000 1.140 68 T CB -0.390 68.598 68.868 0.201 0.000 0.864 68 T HN 0.690 nan 8.240 nan 0.000 0.455 69 K N 0.115 120.681 120.400 0.276 0.000 2.587 69 K HA 0.541 4.861 4.320 -0.000 0.000 0.276 69 K C -3.534 172.927 176.600 -0.231 0.000 0.956 69 K CA -2.138 54.092 56.287 -0.093 0.000 0.857 69 K CB 1.583 34.095 32.500 0.021 0.000 1.431 69 K HN -0.108 nan 8.250 nan 0.000 0.420 70 P HA 0.290 nan 4.420 nan 0.000 0.279 70 P C -0.307 176.726 177.300 -0.445 0.000 1.276 70 P CA -0.689 61.923 63.100 -0.813 0.000 0.801 70 P CB 0.777 31.825 31.700 -1.086 0.000 1.127 71 I N -3.949 116.352 120.570 -0.448 0.000 2.707 71 I HA 0.474 4.644 4.170 -0.000 0.000 0.309 71 I C 0.086 176.109 176.117 -0.158 0.000 1.001 71 I CA -0.902 60.275 61.300 -0.206 0.000 1.129 71 I CB 1.272 39.206 38.000 -0.110 0.000 1.308 71 I HN 0.488 nan 8.210 nan 0.000 0.466 72 E N 1.706 121.871 120.200 -0.059 0.000 5.660 72 E HA -0.299 4.051 4.350 -0.000 0.000 0.182 72 E C -0.287 176.273 176.600 -0.066 0.000 1.497 72 E CA 1.248 57.630 56.400 -0.031 0.000 2.554 72 E CB -0.347 29.369 29.700 0.025 0.000 1.999 72 E HN 0.824 nan 8.360 nan 0.000 0.440 73 E N 0.109 120.284 120.200 -0.043 0.000 2.499 73 E HA 0.073 4.422 4.350 -0.000 0.000 0.207 73 E C 0.354 176.925 176.600 -0.049 0.000 1.034 73 E CA 0.037 56.410 56.400 -0.044 0.000 1.098 73 E CB 0.315 30.000 29.700 -0.024 0.000 1.148 73 E HN 0.286 nan 8.360 nan 0.000 0.447 74 E N -0.613 119.544 120.200 -0.072 0.000 2.299 74 E HA 0.026 4.375 4.350 -0.000 0.000 0.193 74 E C -0.162 176.383 176.600 -0.091 0.000 0.998 74 E CA 0.301 56.659 56.400 -0.069 0.000 0.851 74 E CB 0.570 30.230 29.700 -0.068 0.000 0.795 74 E HN 0.031 nan 8.360 nan 0.000 0.492 75 V N 2.067 121.899 119.914 -0.136 0.000 2.427 75 V HA 0.212 4.332 4.120 -0.000 0.000 0.286 75 V C -0.118 175.965 176.094 -0.017 0.000 1.034 75 V CA -0.347 61.892 62.300 -0.103 0.000 0.893 75 V CB 1.575 33.258 31.823 -0.233 0.000 0.982 75 V HN -0.026 nan 8.190 nan 0.000 0.452 76 E N 3.123 123.336 120.200 0.022 0.000 2.222 76 E HA 0.535 4.885 4.350 -0.000 0.000 0.267 76 E C -1.306 175.326 176.600 0.053 0.000 0.884 76 E CA -0.837 55.583 56.400 0.034 0.000 0.764 76 E CB 2.444 32.152 29.700 0.014 0.000 1.169 76 E HN 0.626 nan 8.360 nan 0.000 0.413 77 E N 2.082 122.314 120.200 0.053 0.000 2.200 77 E HA 0.245 4.595 4.350 -0.000 0.000 0.283 77 E C -0.777 175.830 176.600 0.011 0.000 1.015 77 E CA -0.310 56.109 56.400 0.031 0.000 0.819 77 E CB 1.252 30.965 29.700 0.022 0.000 1.081 77 E HN 0.163 nan 8.360 nan 0.000 0.397 78 K N 3.073 123.477 120.400 0.007 0.000 2.316 78 K HA 0.323 4.642 4.320 -0.000 0.000 0.251 78 K C -0.858 175.739 176.600 -0.005 0.000 0.934 78 K CA -0.873 55.416 56.287 0.002 0.000 0.802 78 K CB 1.079 33.584 32.500 0.009 0.000 1.171 78 K HN 0.391 nan 8.250 nan 0.000 0.426 79 L N 4.070 125.285 121.223 -0.014 0.000 2.433 79 L HA 0.153 4.493 4.340 -0.000 0.000 0.275 79 L C -0.814 176.043 176.870 -0.023 0.000 1.128 79 L CA 0.778 55.604 54.840 -0.024 0.000 0.875 79 L CB 0.455 42.498 42.059 -0.026 0.000 1.171 79 L HN 0.752 nan 8.230 nan 0.000 0.463 80 D N 3.315 123.699 120.400 -0.026 0.000 2.349 80 D HA 0.263 4.903 4.640 -0.000 0.000 0.232 80 D C -0.002 176.263 176.300 -0.059 0.000 1.071 80 D CA -0.189 53.795 54.000 -0.027 0.000 0.832 80 D CB 1.307 42.123 40.800 0.026 0.000 1.086 80 D HN 0.533 nan 8.370 nan 0.000 0.504 81 T N 1.809 116.323 114.554 -0.067 0.000 3.269 81 T HA 0.348 4.698 4.350 -0.000 0.000 0.269 81 T C 0.855 175.491 174.700 -0.107 0.000 0.993 81 T CA -0.335 61.723 62.100 -0.071 0.000 0.909 81 T CB -0.002 68.832 68.868 -0.056 0.000 1.115 81 T HN 0.484 nan 8.240 nan 0.000 0.543 82 S N 1.503 117.110 115.700 -0.154 0.000 2.576 82 S HA 0.329 4.799 4.470 -0.000 0.000 0.276 82 S C 0.779 175.209 174.600 -0.284 0.000 1.339 82 S CA -0.268 57.728 58.200 -0.340 0.000 1.039 82 S CB -0.133 62.793 63.200 -0.458 0.000 0.902 82 S HN 0.600 nan 8.310 nan 0.000 0.516 83 H N 0.307 119.356 119.070 -0.036 0.000 2.770 83 H HA -0.152 4.403 4.556 -0.000 0.000 0.309 83 H C 1.188 176.500 175.328 -0.027 0.000 1.206 83 H CA 1.043 57.073 56.048 -0.029 0.000 1.147 83 H CB -2.078 27.665 29.762 -0.032 0.000 1.422 83 H HN 1.978 nan 8.280 nan 0.000 0.420 84 G N 0.033 108.844 108.800 0.017 0.000 2.371 84 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.299 84 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.299 84 G C 0.144 175.052 174.900 0.014 0.000 1.014 84 G CA 1.004 46.111 45.100 0.011 0.000 1.097 84 G HN 0.549 nan 8.290 nan 0.000 0.512 85 M N -1.315 118.284 119.600 -0.002 0.000 2.721 85 M HA 0.572 5.052 4.480 -0.000 0.000 0.271 85 M C -0.550 175.732 176.300 -0.031 0.000 1.259 85 M CA -0.822 54.473 55.300 -0.008 0.000 0.835 85 M CB 2.188 34.791 32.600 0.005 0.000 1.689 85 M HN 0.004 nan 8.290 nan 0.000 0.470 86 I N 1.388 121.937 120.570 -0.034 0.000 2.411 86 I HA 0.518 4.688 4.170 -0.000 0.000 0.284 86 I C -0.506 175.571 176.117 -0.067 0.000 1.012 86 I CA -0.381 60.891 61.300 -0.046 0.000 1.119 86 I CB 1.358 39.339 38.000 -0.031 0.000 1.261 86 I HN 0.665 nan 8.210 nan 0.000 0.448 87 R N 2.952 123.391 120.500 -0.101 0.000 3.145 87 R HA 0.708 5.048 4.340 -0.000 0.000 0.253 87 R C -1.045 175.165 176.300 -0.150 0.000 1.289 87 R CA -0.989 55.012 56.100 -0.165 0.000 1.030 87 R CB 1.925 32.061 30.300 -0.274 0.000 1.387 87 R HN 0.325 nan 8.270 nan 0.000 0.466 88 T N 0.921 115.353 114.554 -0.203 0.000 2.985 88 T HA 0.192 4.541 4.350 -0.000 0.000 0.315 88 T C -0.914 173.770 174.700 -0.026 0.000 1.001 88 T CA -0.647 61.375 62.100 -0.131 0.000 1.016 88 T CB 1.445 70.200 68.868 -0.189 0.000 0.993 88 T HN 0.447 nan 8.240 nan 0.000 0.454 89 E N 2.485 122.745 120.200 0.101 0.000 2.342 89 E HA 0.575 4.925 4.350 -0.000 0.000 0.257 89 E C -0.655 175.950 176.600 0.009 0.000 1.150 89 E CA -0.750 55.753 56.400 0.172 0.000 0.926 89 E CB 0.837 30.631 29.700 0.157 0.000 1.074 89 E HN 0.476 nan 8.360 nan 0.000 0.449 90 V N -0.030 119.854 119.914 -0.050 0.000 2.760 90 V HA 0.721 4.840 4.120 -0.000 0.000 0.309 90 V C -0.903 175.180 176.094 -0.017 0.000 1.077 90 V CA -1.023 61.278 62.300 0.002 0.000 0.910 90 V CB 1.641 33.512 31.823 0.080 0.000 1.008 90 V HN 0.752 nan 8.190 nan 0.000 0.424 91 R N 1.702 122.214 120.500 0.021 0.000 2.707 91 R HA 0.690 5.029 4.340 -0.000 0.000 0.272 91 R C -0.384 175.924 176.300 0.013 0.000 1.011 91 R CA -0.474 55.632 56.100 0.011 0.000 0.893 91 R CB 2.238 32.553 30.300 0.025 0.000 1.233 91 R HN 0.971 nan 8.270 nan 0.000 0.464 92 S N 0.630 116.334 115.700 0.006 0.000 2.584 92 S HA 0.117 4.587 4.470 -0.000 0.000 0.270 92 S C 0.897 175.493 174.600 -0.006 0.000 1.346 92 S CA -0.625 57.572 58.200 -0.005 0.000 1.018 92 S CB 1.851 65.049 63.200 -0.002 0.000 0.899 92 S HN 0.838 nan 8.310 nan 0.000 0.542 93 R N 0.297 120.789 120.500 -0.013 0.000 2.052 93 R HA -0.052 4.288 4.340 -0.000 0.000 0.224 93 R C 2.395 178.689 176.300 -0.010 0.000 1.149 93 R CA 1.495 57.588 56.100 -0.010 0.000 0.962 93 R CB -1.243 29.049 30.300 -0.013 0.000 0.856 93 R HN 0.773 nan 8.270 nan 0.000 0.433 94 T N -0.321 114.227 114.554 -0.011 0.000 2.684 94 T HA -0.089 4.261 4.350 -0.000 0.000 0.267 94 T C 1.689 176.381 174.700 -0.012 0.000 1.036 94 T CA 1.717 63.810 62.100 -0.012 0.000 1.148 94 T CB -0.247 68.616 68.868 -0.009 0.000 0.863 94 T HN 0.487 nan 8.240 nan 0.000 0.436 95 A N -0.118 122.698 122.820 -0.006 0.000 2.030 95 A HA 0.251 4.571 4.320 -0.000 0.000 0.215 95 A C 1.289 178.871 177.584 -0.003 0.000 1.164 95 A CA 1.433 53.468 52.037 -0.003 0.000 0.697 95 A CB -0.301 18.704 19.000 0.007 0.000 0.827 95 A HN 0.684 nan 8.150 nan 0.000 0.457 96 D N -0.720 119.678 120.400 -0.002 0.000 2.947 96 D HA -0.134 4.506 4.640 -0.000 0.000 0.224 96 D C -0.014 176.287 176.300 0.002 0.000 1.132 96 D CA 0.872 54.871 54.000 -0.001 0.000 0.801 96 D CB -1.721 39.076 40.800 -0.006 0.000 1.097 96 D HN 0.572 nan 8.370 nan 0.000 0.431 97 S N -0.217 115.488 115.700 0.007 0.000 2.508 97 S HA 0.450 4.919 4.470 -0.000 0.000 0.284 97 S C 0.010 174.626 174.600 0.027 0.000 1.192 97 S CA -0.891 57.317 58.200 0.012 0.000 1.070 97 S CB 1.504 64.709 63.200 0.009 0.000 1.004 97 S HN 0.382 nan 8.310 nan 0.000 0.493 98 H N 2.564 121.596 119.070 -0.064 0.000 3.107 98 H HA 0.201 4.757 4.556 -0.000 0.000 0.301 98 H C 0.297 175.578 175.328 -0.080 0.000 0.981 98 H CA -0.296 55.700 56.048 -0.087 0.000 1.443 98 H CB 0.164 29.862 29.762 -0.107 0.000 1.479 98 H HN 0.524 nan 8.280 nan 0.000 0.564 99 L N 4.576 125.519 121.223 -0.466 0.000 2.189 99 L HA 0.366 4.705 4.340 -0.000 0.000 0.199 99 L C 1.702 178.171 176.870 -0.668 0.000 1.074 99 L CA 1.626 56.238 54.840 -0.380 0.000 0.783 99 L CB -0.634 41.369 42.059 -0.094 0.000 0.955 99 L HN 0.988 nan 8.230 nan 0.000 0.460 100 G N -3.022 105.272 108.800 -0.845 0.000 2.601 100 G HA2 0.152 4.111 3.960 -0.000 0.000 0.080 100 G HA3 0.152 4.111 3.960 -0.000 0.000 0.080 100 G C -1.325 173.083 174.900 -0.819 0.000 1.046 100 G CA -0.474 44.149 45.100 -0.794 0.000 1.143 100 G HN 0.249 nan 8.290 nan 0.000 0.507 101 H N -1.930 117.079 119.070 -0.100 0.000 3.008 101 H HA 0.681 5.237 4.556 -0.000 0.000 0.354 101 H C -0.832 174.292 175.328 -0.341 0.000 1.252 101 H CA -0.723 55.186 56.048 -0.231 0.000 1.117 101 H CB 2.366 31.947 29.762 -0.302 0.000 1.857 101 H HN 0.447 nan 8.280 nan 0.000 0.547 102 V N 1.208 120.786 119.914 -0.559 0.000 2.919 102 V HA 0.597 4.716 4.120 -0.000 0.000 0.316 102 V C -0.928 174.626 176.094 -0.900 0.000 1.077 102 V CA -0.698 61.250 62.300 -0.588 0.000 0.977 102 V CB 1.403 32.774 31.823 -0.754 0.000 1.039 102 V HN 0.535 nan 8.190 nan 0.000 0.441 103 F N -0.425 119.470 119.950 -0.092 0.000 2.824 103 F HA 0.532 5.058 4.527 -0.000 0.000 0.330 103 F C 0.513 176.308 175.800 -0.007 0.000 1.175 103 F CA -1.042 56.942 58.000 -0.027 0.000 0.974 103 F CB 1.412 40.422 39.000 0.017 0.000 1.430 103 F HN 0.317 nan 8.300 nan 0.000 0.507 104 N N 0.473 119.302 118.700 0.216 0.000 2.416 104 N HA 0.101 4.841 4.740 -0.000 0.000 0.267 104 N C -0.448 175.130 175.510 0.113 0.000 1.294 104 N CA 0.185 53.309 53.050 0.124 0.000 0.891 104 N CB 0.337 38.869 38.487 0.075 0.000 1.238 104 N HN 0.634 nan 8.380 nan 0.000 0.508 105 D N -0.989 119.497 120.400 0.143 0.000 2.433 105 D HA 0.098 4.738 4.640 -0.000 0.000 0.211 105 D C 0.970 177.317 176.300 0.078 0.000 1.114 105 D CA -0.281 53.774 54.000 0.091 0.000 0.837 105 D CB -0.062 40.782 40.800 0.073 0.000 0.984 105 D HN 0.015 nan 8.370 nan 0.000 0.505 106 G N 0.750 109.607 108.800 0.094 0.000 2.537 106 G HA2 0.469 4.429 3.960 -0.000 0.000 0.273 106 G HA3 0.469 4.429 3.960 -0.000 0.000 0.273 106 G C -2.602 172.201 174.900 -0.162 0.000 1.189 106 G CA -1.277 43.816 45.100 -0.011 0.000 0.881 106 G HN -0.060 nan 8.290 nan 0.000 0.535 107 P HA 0.148 nan 4.420 nan 0.000 0.266 107 P C 0.945 178.134 177.300 -0.185 0.000 1.195 107 P CA 0.186 63.109 63.100 -0.294 0.000 0.768 107 P CB 0.733 32.171 31.700 -0.437 0.000 0.838 108 G N 3.748 112.491 108.800 -0.095 0.000 2.443 108 G HA2 0.006 3.966 3.960 -0.000 0.000 0.286 108 G HA3 0.006 3.966 3.960 -0.000 0.000 0.286 108 G C -1.439 173.438 174.900 -0.038 0.000 1.393 108 G CA -0.422 44.652 45.100 -0.044 0.000 1.080 108 G HN 0.348 nan 8.290 nan 0.000 0.566 109 P HA -0.005 nan 4.420 nan 0.000 0.233 109 P C 1.371 178.680 177.300 0.015 0.000 1.167 109 P CA 0.832 63.933 63.100 0.002 0.000 0.770 109 P CB 0.129 31.833 31.700 0.008 0.000 0.837 110 N N -0.809 117.908 118.700 0.028 0.000 2.368 110 N HA -0.011 4.729 4.740 -0.000 0.000 0.176 110 N C 1.565 177.104 175.510 0.049 0.000 1.021 110 N CA 1.370 54.450 53.050 0.049 0.000 0.888 110 N CB -0.974 37.562 38.487 0.082 0.000 0.995 110 N HN 0.176 nan 8.380 nan 0.000 0.437 111 G N 0.561 109.382 108.800 0.034 0.000 2.199 111 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.254 111 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.254 111 G C -0.060 174.882 174.900 0.070 0.000 0.982 111 G CA 0.338 45.457 45.100 0.032 0.000 0.632 111 G HN 0.312 nan 8.290 nan 0.000 0.529 112 L N -0.295 120.997 121.223 0.116 0.000 2.466 112 L HA 0.682 5.022 4.340 -0.000 0.000 0.257 112 L C 0.994 178.021 176.870 0.262 0.000 1.189 112 L CA -0.519 54.423 54.840 0.170 0.000 0.813 112 L CB 1.082 43.282 42.059 0.235 0.000 1.118 112 L HN 0.295 nan 8.230 nan 0.000 0.471 113 R N 0.909 121.596 120.500 0.310 0.000 2.605 113 R HA 0.267 4.607 4.340 -0.000 0.000 0.291 113 R C -1.928 174.640 176.300 0.446 0.000 1.226 113 R CA -0.568 55.840 56.100 0.514 0.000 0.981 113 R CB 0.660 31.262 30.300 0.503 0.000 1.215 113 R HN 0.331 nan 8.270 nan 0.000 0.428 114 Y N 3.187 123.731 120.300 0.407 0.000 2.452 114 Y HA 0.251 4.801 4.550 -0.000 0.000 0.348 114 Y C 0.306 176.327 175.900 0.201 0.000 0.985 114 Y CA -0.535 57.748 58.100 0.304 0.000 1.214 114 Y CB 1.271 39.948 38.460 0.362 0.000 1.136 114 Y HN 0.476 nan 8.280 nan 0.000 0.523 115 C N 7.434 126.909 119.300 0.292 0.000 2.176 115 C HA 0.671 5.131 4.460 -0.000 0.000 0.329 115 C C -0.351 174.642 174.990 0.005 0.000 1.113 115 C CA -0.881 58.236 59.018 0.165 0.000 1.562 115 C CB -2.422 25.465 27.740 0.246 0.000 2.040 115 C HN 0.640 nan 8.230 nan 0.000 0.460 116 I N 5.139 125.680 120.570 -0.047 0.000 2.525 116 I HA 0.423 4.592 4.170 -0.000 0.000 0.301 116 I C 0.253 176.324 176.117 -0.076 0.000 0.992 116 I CA -0.106 61.106 61.300 -0.147 0.000 1.162 116 I CB 1.038 38.863 38.000 -0.291 0.000 1.332 116 I HN 0.511 nan 8.210 nan 0.000 0.458 117 N N 1.742 120.369 118.700 -0.122 0.000 2.525 117 N HA 0.188 4.928 4.740 -0.000 0.000 0.271 117 N C 0.827 176.390 175.510 0.089 0.000 1.194 117 N CA 0.053 53.099 53.050 -0.006 0.000 0.964 117 N CB 0.785 39.240 38.487 -0.053 0.000 1.126 117 N HN 0.547 nan 8.380 nan 0.000 0.452 118 S N 0.710 116.498 115.700 0.147 0.000 2.383 118 S HA -0.140 4.330 4.470 -0.000 0.000 0.227 118 S C 1.945 176.575 174.600 0.050 0.000 1.026 118 S CA 1.001 59.271 58.200 0.117 0.000 0.981 118 S CB -0.299 62.874 63.200 -0.046 0.000 0.818 118 S HN 0.709 nan 8.310 nan 0.000 0.472 119 A N 1.524 124.368 122.820 0.040 0.000 1.948 119 A HA -0.033 4.287 4.320 -0.000 0.000 0.220 119 A C 2.172 179.798 177.584 0.071 0.000 1.177 119 A CA 1.791 53.854 52.037 0.043 0.000 0.636 119 A CB -0.847 18.186 19.000 0.054 0.000 0.815 119 A HN 0.543 nan 8.150 nan 0.000 0.449 120 A N -1.509 121.352 122.820 0.068 0.000 2.238 120 A HA 0.505 4.825 4.320 -0.000 0.000 0.208 120 A C 0.727 178.386 177.584 0.125 0.000 1.177 120 A CA 0.083 52.160 52.037 0.067 0.000 0.804 120 A CB -0.259 18.742 19.000 0.002 0.000 0.823 120 A HN 0.420 nan 8.150 nan 0.000 0.482 121 L N -1.390 119.962 121.223 0.216 0.000 2.303 121 L HA 0.609 4.949 4.340 -0.000 0.000 0.266 121 L C 0.281 177.423 176.870 0.454 0.000 1.011 121 L CA -0.893 54.147 54.840 0.333 0.000 0.818 121 L CB 1.758 44.089 42.059 0.453 0.000 1.326 121 L HN 0.175 nan 8.230 nan 0.000 0.435 122 R N 1.397 122.104 120.500 0.345 0.000 2.539 122 R HA 0.310 4.650 4.340 -0.000 0.000 0.295 122 R C -1.291 175.061 176.300 0.086 0.000 1.138 122 R CA -0.577 55.699 56.100 0.293 0.000 0.936 122 R CB 1.113 31.506 30.300 0.153 0.000 1.182 122 R HN 0.454 nan 8.270 nan 0.000 0.459 123 F N 4.242 124.096 119.950 -0.159 0.000 2.545 123 F HA 0.277 4.804 4.527 -0.000 0.000 0.348 123 F C -0.648 174.967 175.800 -0.308 0.000 1.163 123 F CA 0.565 58.258 58.000 -0.512 0.000 1.331 123 F CB 0.888 39.455 39.000 -0.721 0.000 1.138 123 F HN 0.134 nan 8.300 nan 0.000 0.602 124 V N 6.823 125.832 119.914 -1.510 0.000 2.577 124 V HA 0.270 4.389 4.120 -0.000 0.000 0.294 124 V C -2.225 173.063 176.094 -1.344 0.000 1.052 124 V CA -1.483 60.165 62.300 -1.087 0.000 0.891 124 V CB 1.442 32.766 31.823 -0.832 0.000 1.017 124 V HN 0.678 nan 8.190 nan 0.000 0.436 125 P HA 0.088 nan 4.420 nan 0.000 0.271 125 P C 0.475 177.541 177.300 -0.391 0.000 1.244 125 P CA -0.153 62.680 63.100 -0.446 0.000 0.793 125 P CB 1.611 33.286 31.700 -0.042 0.000 0.984 126 K N 0.737 120.952 120.400 -0.308 0.000 2.097 126 K HA -0.192 4.128 4.320 -0.000 0.000 0.205 126 K C 2.026 178.502 176.600 -0.206 0.000 1.050 126 K CA 1.125 57.142 56.287 -0.451 0.000 0.938 126 K CB -0.449 31.782 32.500 -0.448 0.000 0.718 126 K HN 0.522 nan 8.250 nan 0.000 0.442 127 H N -0.121 118.834 119.070 -0.191 0.000 2.543 127 H HA -0.010 4.545 4.556 -0.000 0.000 0.286 127 H C 0.661 175.921 175.328 -0.113 0.000 1.037 127 H CA 0.863 56.839 56.048 -0.120 0.000 1.250 127 H CB 0.459 30.180 29.762 -0.068 0.000 1.373 127 H HN 0.138 nan 8.280 nan 0.000 0.580 128 K N -0.043 120.278 120.400 -0.132 0.000 2.402 128 K HA 0.118 4.438 4.320 -0.000 0.000 0.204 128 K C 1.548 178.071 176.600 -0.128 0.000 1.056 128 K CA -0.182 56.009 56.287 -0.161 0.000 1.069 128 K CB 0.937 33.351 32.500 -0.144 0.000 0.888 128 K HN 0.203 nan 8.250 nan 0.000 0.546 129 L N 1.225 122.352 121.223 -0.160 0.000 2.093 129 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 129 L C 2.529 179.432 176.870 0.055 0.000 1.085 129 L CA 1.354 56.149 54.840 -0.075 0.000 0.755 129 L CB -0.275 41.677 42.059 -0.178 0.000 0.904 129 L HN 0.166 nan 8.230 nan 0.000 0.435 130 K N 0.871 121.266 120.400 -0.009 0.000 1.985 130 K HA -0.233 4.087 4.320 -0.000 0.000 0.210 130 K C 2.058 178.660 176.600 0.003 0.000 1.047 130 K CA 1.967 58.259 56.287 0.009 0.000 0.932 130 K CB -0.061 32.431 32.500 -0.013 0.000 0.716 130 K HN 0.464 nan 8.250 nan 0.000 0.439 131 E N 0.248 120.430 120.200 -0.029 0.000 2.106 131 E HA -0.199 4.150 4.350 -0.000 0.000 0.192 131 E C 1.280 177.875 176.600 -0.007 0.000 0.984 131 E CA 1.167 57.547 56.400 -0.033 0.000 0.806 131 E CB -0.162 29.497 29.700 -0.069 0.000 0.750 131 E HN 0.371 nan 8.360 nan 0.000 0.458 132 E N 0.288 120.506 120.200 0.031 0.000 2.512 132 E HA 0.026 4.375 4.350 -0.000 0.000 0.195 132 E C 0.462 177.090 176.600 0.046 0.000 1.083 132 E CA 0.299 56.752 56.400 0.089 0.000 0.873 132 E CB -0.020 29.787 29.700 0.179 0.000 0.897 132 E HN 0.576 nan 8.360 nan 0.000 0.514 133 G N 0.791 109.587 108.800 -0.007 0.000 2.136 133 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.242 133 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.242 133 G C 0.162 174.949 174.900 -0.188 0.000 0.989 133 G CA 0.148 45.177 45.100 -0.117 0.000 0.682 133 G HN 0.380 nan 8.290 nan 0.000 0.522 134 Y N 0.238 120.551 120.300 0.022 0.000 2.658 134 Y HA 0.317 4.867 4.550 -0.000 0.000 0.276 134 Y C 1.990 177.991 175.900 0.168 0.000 1.167 134 Y CA 0.022 58.188 58.100 0.111 0.000 1.230 134 Y CB 0.308 38.742 38.460 -0.043 0.000 1.144 134 Y HN 0.225 nan 8.280 nan 0.000 0.529 135 E N 0.677 120.985 120.200 0.181 0.000 2.108 135 E HA -0.267 4.083 4.350 -0.000 0.000 0.203 135 E C 2.167 178.863 176.600 0.161 0.000 1.022 135 E CA 2.071 58.548 56.400 0.128 0.000 0.823 135 E CB -0.133 29.605 29.700 0.065 0.000 0.744 135 E HN 0.558 nan 8.360 nan 0.000 0.456 136 S N -0.504 115.283 115.700 0.146 0.000 2.420 136 S HA -0.189 4.281 4.470 -0.000 0.000 0.237 136 S C 1.842 176.475 174.600 0.055 0.000 1.023 136 S CA 1.313 59.540 58.200 0.045 0.000 0.991 136 S CB -0.545 62.589 63.200 -0.109 0.000 0.792 136 S HN 0.289 nan 8.310 nan 0.000 0.488 137 Y N 0.309 120.709 120.300 0.166 0.000 2.497 137 Y HA 0.430 4.980 4.550 -0.000 0.000 0.265 137 Y C 1.947 177.899 175.900 0.087 0.000 1.111 137 Y CA -0.610 57.561 58.100 0.118 0.000 1.288 137 Y CB -0.444 38.099 38.460 0.139 0.000 1.082 137 Y HN 0.210 nan 8.280 nan 0.000 0.536 138 L N 0.872 122.253 121.223 0.263 0.000 2.197 138 L HA -0.274 4.065 4.340 -0.000 0.000 0.215 138 L C 2.457 179.479 176.870 0.254 0.000 1.095 138 L CA 2.176 57.112 54.840 0.159 0.000 0.764 138 L CB -0.766 41.342 42.059 0.080 0.000 0.897 138 L HN 0.524 nan 8.230 nan 0.000 0.436 139 H N -2.083 117.120 119.070 0.222 0.000 2.456 139 H HA -0.102 4.454 4.556 -0.000 0.000 0.296 139 H C 1.723 177.170 175.328 0.198 0.000 1.079 139 H CA 1.420 57.568 56.048 0.167 0.000 1.322 139 H CB -0.897 28.913 29.762 0.081 0.000 1.388 139 H HN 0.397 nan 8.280 nan 0.000 0.538 140 L N 0.038 120.965 121.223 -0.494 0.000 2.721 140 L HA 0.026 4.366 4.340 -0.000 0.000 0.241 140 L C -0.358 176.286 176.870 -0.377 0.000 1.168 140 L CA 0.148 54.721 54.840 -0.444 0.000 0.866 140 L CB -0.439 41.328 42.059 -0.487 0.000 0.996 140 L HN 0.176 nan 8.230 nan 0.000 0.451 141 F N 0.000 119.923 119.950 -0.044 0.000 2.286 141 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 141 F CA 0.000 58.003 58.000 0.005 0.000 1.383 141 F CB 0.000 39.002 39.000 0.003 0.000 1.145 141 F HN 0.000 nan 8.300 nan 0.000 0.574