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 2cd7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDKKTIYFIC TGNSCRSQMA EGWGKEILGE GWNVYSAGIE THGVNPKAIE DATA SEQUENCE AMKEVDIDIS NQTSDLIDND ILKQSDLVVT LCSDADNNCP ILPPNVKKEH DATA SEQUENCE WGFDDPAGKE WSEFQRVRDE IKLAIEKFKL R 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 0.000 176.262 176.300 -0.063 0.000 1.140 1 M CA 0.000 55.268 55.300 -0.054 0.000 0.988 1 M CB 0.000 32.560 32.600 -0.066 0.000 1.302 2 D N 2.430 122.790 120.400 -0.067 0.000 2.382 2 D HA 0.360 4.999 4.640 -0.002 0.000 0.240 2 D C 0.146 176.376 176.300 -0.116 0.000 1.146 2 D CA 0.141 54.098 54.000 -0.071 0.000 0.897 2 D CB 1.135 41.900 40.800 -0.058 0.000 1.197 2 D HN 0.693 nan 8.370 nan 0.000 0.432 3 K N 1.388 121.723 120.400 -0.108 0.000 2.414 3 K HA 0.040 4.359 4.320 -0.002 0.000 0.272 3 K C 0.621 177.075 176.600 -0.243 0.000 0.993 3 K CA 0.210 56.394 56.287 -0.172 0.000 0.964 3 K CB 0.763 33.215 32.500 -0.081 0.000 0.925 3 K HN 0.190 nan 8.250 nan 0.000 0.487 4 K N 0.858 120.952 120.400 -0.510 0.000 2.102 4 K HA 0.195 4.514 4.320 -0.002 0.000 0.244 4 K C -0.206 176.272 176.600 -0.203 0.000 1.021 4 K CA -0.232 55.696 56.287 -0.598 0.000 0.913 4 K CB 0.972 32.633 32.500 -1.400 0.000 1.062 4 K HN 0.421 nan 8.250 nan 0.000 0.485 5 T N 1.338 115.928 114.554 0.059 0.000 2.841 5 T HA 0.421 4.770 4.350 -0.002 0.000 0.285 5 T C -0.816 174.163 174.700 0.465 0.000 0.991 5 T CA -0.581 61.705 62.100 0.310 0.000 0.966 5 T CB 0.632 69.606 68.868 0.176 0.000 0.962 5 T HN 0.411 nan 8.240 nan 0.000 0.438 6 I N 3.367 124.198 120.570 0.435 0.000 2.474 6 I HA 0.549 4.718 4.170 -0.002 0.000 0.294 6 I C -1.587 174.507 176.117 -0.038 0.000 1.005 6 I CA -1.205 60.118 61.300 0.037 0.000 1.113 6 I CB 1.718 39.480 38.000 -0.397 0.000 1.289 6 I HN 0.728 nan 8.210 nan 0.000 0.436 7 Y N 7.402 127.492 120.300 -0.351 0.000 2.363 7 Y HA 0.437 4.986 4.550 -0.001 0.000 0.325 7 Y C -1.350 174.339 175.900 -0.351 0.000 0.984 7 Y CA -1.043 56.941 58.100 -0.194 0.000 1.248 7 Y CB 1.183 39.595 38.460 -0.080 0.000 1.116 7 Y HN 0.435 nan 8.280 nan 0.000 0.470 8 F N 6.253 126.219 119.950 0.026 0.000 2.411 8 F HA 0.399 4.925 4.527 -0.002 0.000 0.350 8 F C -0.220 175.456 175.800 -0.208 0.000 1.114 8 F CA -0.700 57.210 58.000 -0.149 0.000 1.135 8 F CB 0.815 39.754 39.000 -0.102 0.000 1.120 8 F HN 0.221 nan 8.300 nan 0.000 0.495 9 I N 4.042 124.584 120.570 -0.047 0.000 2.436 9 I HA 0.388 4.557 4.170 -0.002 0.000 0.289 9 I C -0.094 176.000 176.117 -0.037 0.000 1.010 9 I CA -0.831 60.393 61.300 -0.127 0.000 1.098 9 I CB 1.090 38.962 38.000 -0.214 0.000 1.266 9 I HN 0.694 nan 8.210 nan 0.000 0.434 10 C N 2.707 121.984 119.300 -0.038 0.000 3.259 10 C HA 0.577 5.036 4.460 -0.002 0.000 0.328 10 C C 1.800 176.763 174.990 -0.046 0.000 1.425 10 C CA -0.271 58.740 59.018 -0.012 0.000 1.465 10 C CB 1.339 29.086 27.740 0.011 0.000 1.890 10 C HN 0.860 nan 8.230 nan 0.000 0.450 11 T N 0.983 115.520 114.554 -0.028 0.000 2.653 11 T HA 0.021 4.370 4.350 -0.002 0.000 0.268 11 T C 1.412 175.991 174.700 -0.202 0.000 1.035 11 T CA 2.544 64.610 62.100 -0.056 0.000 1.154 11 T CB -0.619 68.260 68.868 0.019 0.000 0.862 11 T HN 1.207 nan 8.240 nan 0.000 0.441 12 G N 0.039 108.669 108.800 -0.283 0.000 3.735 12 G HA2 0.212 4.170 3.960 -0.002 0.000 0.283 12 G HA3 0.212 4.170 3.960 -0.002 0.000 0.283 12 G C 0.173 174.908 174.900 -0.276 0.000 1.007 12 G CA -0.351 44.353 45.100 -0.661 0.000 0.821 12 G HN 0.583 nan 8.290 nan 0.000 0.505 13 N N 0.237 118.858 118.700 -0.133 0.000 2.689 13 N HA -0.271 4.468 4.740 -0.002 0.000 0.263 13 N C 0.858 176.364 175.510 -0.008 0.000 0.987 13 N CA 0.557 53.579 53.050 -0.046 0.000 0.782 13 N CB -0.381 38.090 38.487 -0.027 0.000 0.903 13 N HN 0.328 nan 8.380 nan 0.000 0.547 14 S N -1.346 114.363 115.700 0.015 0.000 2.930 14 S HA 0.244 4.713 4.470 -0.002 0.000 0.253 14 S C 1.209 175.859 174.600 0.084 0.000 1.083 14 S CA 0.690 58.931 58.200 0.069 0.000 0.836 14 S CB 0.458 63.739 63.200 0.135 0.000 0.814 14 S HN 0.595 nan 8.310 nan 0.000 0.467 15 C N 0.618 119.966 119.300 0.079 0.000 3.234 15 C HA 0.486 4.945 4.460 -0.002 0.000 0.144 15 C C 2.346 177.354 174.990 0.031 0.000 2.613 15 C CA -0.070 59.011 59.018 0.105 0.000 0.971 15 C CB -0.871 26.948 27.740 0.132 0.000 1.363 15 C HN 0.519 nan 8.230 nan 0.000 0.694 16 R N 2.131 122.630 120.500 -0.002 0.000 2.083 16 R HA -0.148 4.191 4.340 -0.002 0.000 0.237 16 R C 2.219 178.453 176.300 -0.110 0.000 1.137 16 R CA 2.170 58.230 56.100 -0.068 0.000 0.951 16 R CB -0.508 29.776 30.300 -0.026 0.000 0.851 16 R HN 0.738 nan 8.270 nan 0.000 0.434 17 S N 0.408 116.073 115.700 -0.057 0.000 2.423 17 S HA -0.105 4.364 4.470 -0.002 0.000 0.231 17 S C 1.860 176.420 174.600 -0.067 0.000 1.014 17 S CA 0.592 58.757 58.200 -0.059 0.000 0.965 17 S CB -0.029 63.180 63.200 0.016 0.000 0.785 17 S HN 0.207 nan 8.310 nan 0.000 0.495 18 Q N 1.030 120.806 119.800 -0.039 0.000 2.083 18 Q HA 0.140 4.478 4.340 -0.002 0.000 0.198 18 Q C 2.306 178.253 176.000 -0.087 0.000 0.969 18 Q CA 1.222 57.005 55.803 -0.034 0.000 0.838 18 Q CB -0.463 28.273 28.738 -0.003 0.000 0.900 18 Q HN 0.641 nan 8.270 nan 0.000 0.436 19 M N -0.103 119.437 119.600 -0.100 0.000 2.175 19 M HA -0.102 4.377 4.480 -0.002 0.000 0.264 19 M C 2.272 178.486 176.300 -0.143 0.000 1.063 19 M CA 1.396 56.614 55.300 -0.135 0.000 1.119 19 M CB -0.420 32.139 32.600 -0.068 0.000 1.377 19 M HN 0.127 nan 8.290 nan 0.000 0.415 20 A N 0.325 122.980 122.820 -0.275 0.000 1.902 20 A HA -0.219 4.100 4.320 -0.002 0.000 0.217 20 A C 2.006 179.305 177.584 -0.475 0.000 1.181 20 A CA 2.004 53.679 52.037 -0.604 0.000 0.623 20 A CB -0.781 17.435 19.000 -1.307 0.000 0.818 20 A HN 0.590 nan 8.150 nan 0.000 0.443 21 E N -0.452 119.614 120.200 -0.224 0.000 2.077 21 E HA -0.100 4.248 4.350 -0.002 0.000 0.193 21 E C 2.053 178.649 176.600 -0.007 0.000 0.989 21 E CA 1.099 57.506 56.400 0.011 0.000 0.800 21 E CB -0.462 29.280 29.700 0.070 0.000 0.746 21 E HN 0.480 nan 8.360 nan 0.000 0.452 22 G N 0.331 109.079 108.800 -0.087 0.000 2.421 22 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.216 22 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.216 22 G C 1.171 176.014 174.900 -0.096 0.000 1.171 22 G CA 0.715 45.731 45.100 -0.141 0.000 0.775 22 G HN 0.406 nan 8.290 nan 0.000 0.543 23 W N 0.785 122.035 121.300 -0.083 0.000 2.358 23 W HA 0.066 4.724 4.660 -0.003 0.000 0.303 23 W C 2.848 179.357 176.519 -0.017 0.000 1.208 23 W CA 0.603 57.910 57.345 -0.063 0.000 1.274 23 W CB -0.236 29.158 29.460 -0.109 0.000 1.138 23 W HN 0.238 nan 8.180 nan 0.000 0.515 24 G N 0.519 109.460 108.800 0.235 0.000 2.440 24 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.218 24 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.218 24 G C 1.366 176.384 174.900 0.196 0.000 1.154 24 G CA 1.147 46.390 45.100 0.238 0.000 0.767 24 G HN 0.198 nan 8.290 nan 0.000 0.552 25 K N 0.455 120.941 120.400 0.143 0.000 2.097 25 K HA 0.014 4.333 4.320 -0.002 0.000 0.206 25 K C 2.901 179.569 176.600 0.114 0.000 1.049 25 K CA 1.551 57.900 56.287 0.104 0.000 0.933 25 K CB -0.134 32.395 32.500 0.048 0.000 0.717 25 K HN 0.461 nan 8.250 nan 0.000 0.442 26 E N 1.220 121.498 120.200 0.130 0.000 2.028 26 E HA -0.087 4.262 4.350 -0.002 0.000 0.190 26 E C 1.846 178.542 176.600 0.160 0.000 0.984 26 E CA 1.212 57.695 56.400 0.139 0.000 0.800 26 E CB -0.629 29.170 29.700 0.164 0.000 0.758 26 E HN 0.302 nan 8.360 nan 0.000 0.448 27 I N -0.319 120.367 120.570 0.193 0.000 2.333 27 I HA -0.011 4.158 4.170 -0.002 0.000 0.246 27 I C 2.213 178.428 176.117 0.163 0.000 1.106 27 I CA 0.829 62.227 61.300 0.162 0.000 1.411 27 I CB 0.220 38.307 38.000 0.146 0.000 1.082 27 I HN 0.157 nan 8.210 nan 0.000 0.420 28 L N 0.052 121.389 121.223 0.189 0.000 2.640 28 L HA 0.247 4.586 4.340 -0.002 0.000 0.230 28 L C 2.317 179.378 176.870 0.318 0.000 1.123 28 L CA 0.097 55.083 54.840 0.244 0.000 0.900 28 L CB -0.312 41.834 42.059 0.145 0.000 1.146 28 L HN 0.199 nan 8.230 nan 0.000 0.484 29 G N 0.356 109.287 108.800 0.218 0.000 2.450 29 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.220 29 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.220 29 G C 1.416 176.413 174.900 0.162 0.000 1.130 29 G CA 0.944 46.150 45.100 0.177 0.000 0.760 29 G HN 0.341 nan 8.290 nan 0.000 0.557 30 E N -0.205 120.090 120.200 0.159 0.000 2.153 30 E HA 0.027 4.376 4.350 -0.002 0.000 0.194 30 E C 2.592 179.258 176.600 0.109 0.000 0.988 30 E CA 0.924 57.393 56.400 0.115 0.000 0.811 30 E CB -0.432 29.328 29.700 0.101 0.000 0.746 30 E HN 0.547 nan 8.360 nan 0.000 0.466 31 G N -1.990 106.926 108.800 0.194 0.000 3.062 31 G HA2 0.258 4.216 3.960 -0.002 0.000 0.228 31 G HA3 0.258 4.216 3.960 -0.002 0.000 0.228 31 G C -0.331 174.465 174.900 -0.172 0.000 1.094 31 G CA -0.402 44.725 45.100 0.046 0.000 0.782 31 G HN 0.243 nan 8.290 nan 0.000 0.541 32 W N 0.632 121.977 121.300 0.075 0.000 2.998 32 W HA 0.480 5.141 4.660 0.002 0.000 0.335 32 W C -0.858 175.684 176.519 0.039 0.000 1.110 32 W CA -1.034 56.360 57.345 0.081 0.000 1.230 32 W CB 1.072 30.612 29.460 0.133 0.000 1.405 32 W HN -0.228 nan 8.180 nan 0.000 0.493 33 N N 1.776 120.614 118.700 0.229 0.000 2.472 33 N HA 0.430 5.169 4.740 -0.002 0.000 0.277 33 N C -1.135 174.400 175.510 0.041 0.000 1.081 33 N CA -0.238 52.854 53.050 0.071 0.000 0.973 33 N CB 1.849 40.408 38.487 0.120 0.000 1.105 33 N HN 0.112 nan 8.380 nan 0.000 0.470 34 V N 3.376 123.158 119.914 -0.220 0.000 2.444 34 V HA 0.433 4.551 4.120 -0.002 0.000 0.294 34 V C -0.933 174.938 176.094 -0.371 0.000 1.022 34 V CA -0.621 61.620 62.300 -0.099 0.000 0.850 34 V CB 0.394 32.272 31.823 0.091 0.000 0.992 34 V HN 0.520 nan 8.190 nan 0.000 0.426 35 Y N 1.766 122.169 120.300 0.171 0.000 2.602 35 Y HA 0.789 5.337 4.550 -0.003 0.000 0.342 35 Y C 0.396 176.527 175.900 0.385 0.000 1.029 35 Y CA -0.758 57.461 58.100 0.200 0.000 1.080 35 Y CB 2.490 40.954 38.460 0.006 0.000 1.284 35 Y HN 0.660 nan 8.280 nan 0.000 0.485 36 S N 0.461 116.476 115.700 0.524 0.000 2.556 36 S HA 0.989 5.458 4.470 -0.002 0.000 0.271 36 S C -1.183 173.574 174.600 0.263 0.000 1.135 36 S CA -0.379 58.036 58.200 0.358 0.000 0.858 36 S CB 2.100 65.439 63.200 0.232 0.000 1.114 36 S HN 1.285 nan 8.310 nan 0.000 0.468 37 A N 0.641 123.476 122.820 0.026 0.000 2.557 37 A HA 1.024 5.343 4.320 -0.002 0.000 0.292 37 A C -0.188 177.333 177.584 -0.104 0.000 1.139 37 A CA -0.460 51.561 52.037 -0.027 0.000 0.665 37 A CB 0.844 19.810 19.000 -0.056 0.000 1.285 37 A HN 2.006 nan 8.150 nan 0.000 0.433 38 G N -1.571 107.175 108.800 -0.090 0.000 2.695 38 G HA2 0.542 4.501 3.960 -0.002 0.000 0.290 38 G HA3 0.542 4.501 3.960 -0.002 0.000 0.290 38 G C 0.478 175.320 174.900 -0.097 0.000 1.410 38 G CA 0.263 45.297 45.100 -0.109 0.000 0.844 38 G HN 1.054 nan 8.290 nan 0.000 0.478 39 I N -0.335 120.178 120.570 -0.096 0.000 2.226 39 I HA 0.048 4.217 4.170 -0.002 0.000 0.245 39 I C 1.272 177.351 176.117 -0.063 0.000 1.100 39 I CA 1.453 62.714 61.300 -0.067 0.000 1.374 39 I CB -1.183 36.787 38.000 -0.049 0.000 1.057 39 I HN 0.575 nan 8.210 nan 0.000 0.413 40 E N -0.800 119.329 120.200 -0.118 0.000 2.393 40 E HA 0.472 4.821 4.350 -0.002 0.000 0.265 40 E C -0.510 175.976 176.600 -0.191 0.000 0.941 40 E CA -0.445 55.889 56.400 -0.110 0.000 0.801 40 E CB 1.927 31.595 29.700 -0.053 0.000 1.313 40 E HN 0.410 nan 8.360 nan 0.000 0.435 41 T N -1.697 112.806 114.554 -0.086 0.000 2.791 41 T HA 0.395 4.744 4.350 -0.002 0.000 0.288 41 T C -0.172 174.581 174.700 0.088 0.000 0.999 41 T CA -0.632 61.438 62.100 -0.050 0.000 0.952 41 T CB 0.437 69.312 68.868 0.012 0.000 0.938 41 T HN 0.516 nan 8.240 nan 0.000 0.444 42 H N 1.989 121.075 119.070 0.027 0.000 2.652 42 H HA 0.482 5.037 4.556 -0.002 0.000 0.274 42 H C 1.502 176.846 175.328 0.027 0.000 1.021 42 H CA -0.348 55.716 56.048 0.028 0.000 1.187 42 H CB 0.520 30.302 29.762 0.034 0.000 1.505 42 H HN 1.180 nan 8.280 nan 0.000 0.530 43 G N 0.950 109.826 108.800 0.127 0.000 2.781 43 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.683 43 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.683 43 G C -0.530 174.416 174.900 0.077 0.000 1.390 43 G CA -0.526 44.622 45.100 0.081 0.000 0.850 43 G HN 0.129 nan 8.290 nan 0.000 0.557 44 V N 2.234 122.178 119.914 0.051 0.000 2.427 44 V HA 0.216 4.335 4.120 -0.002 0.000 0.268 44 V C 1.161 177.281 176.094 0.045 0.000 1.046 44 V CA -0.468 61.858 62.300 0.043 0.000 0.970 44 V CB 1.262 33.098 31.823 0.022 0.000 1.001 44 V HN 0.832 nan 8.190 nan 0.000 0.476 45 N N 7.634 126.377 118.700 0.071 0.000 2.447 45 N HA 0.047 4.786 4.740 -0.002 0.000 0.263 45 N C -1.548 173.964 175.510 0.004 0.000 1.226 45 N CA -1.127 51.968 53.050 0.075 0.000 0.906 45 N CB 1.829 40.420 38.487 0.174 0.000 1.060 45 N HN 0.280 nan 8.380 nan 0.000 0.468 46 P HA -0.104 nan 4.420 nan 0.000 0.216 46 P C 0.799 177.993 177.300 -0.176 0.000 1.150 46 P CA 1.535 64.575 63.100 -0.100 0.000 0.837 46 P CB 0.316 31.950 31.700 -0.111 0.000 0.786 47 K N -0.643 119.567 120.400 -0.316 0.000 2.217 47 K HA 0.033 4.351 4.320 -0.002 0.000 0.202 47 K C 2.124 178.584 176.600 -0.232 0.000 1.051 47 K CA 1.063 57.035 56.287 -0.525 0.000 0.952 47 K CB -0.409 31.287 32.500 -1.340 0.000 0.736 47 K HN 0.016 nan 8.250 nan 0.000 0.453 48 A N 1.509 124.297 122.820 -0.054 0.000 1.898 48 A HA -0.137 4.182 4.320 -0.002 0.000 0.216 48 A C 2.050 179.673 177.584 0.065 0.000 1.181 48 A CA 1.166 53.295 52.037 0.154 0.000 0.620 48 A CB -0.520 18.590 19.000 0.183 0.000 0.819 48 A HN 0.153 nan 8.150 nan 0.000 0.442 49 I N -0.611 119.963 120.570 0.006 0.000 2.163 49 I HA -0.280 3.888 4.170 -0.002 0.000 0.243 49 I C 2.577 178.694 176.117 -0.000 0.000 1.085 49 I CA 1.962 63.250 61.300 -0.019 0.000 1.347 49 I CB -0.355 37.620 38.000 -0.042 0.000 1.044 49 I HN 0.411 nan 8.210 nan 0.000 0.408 50 E N 1.343 121.542 120.200 -0.002 0.000 2.077 50 E HA -0.206 4.143 4.350 -0.002 0.000 0.193 50 E C 2.115 178.922 176.600 0.344 0.000 0.989 50 E CA 1.647 58.059 56.400 0.019 0.000 0.800 50 E CB -0.176 29.350 29.700 -0.291 0.000 0.746 50 E HN 0.424 nan 8.360 nan 0.000 0.452 51 A N 0.365 123.488 122.820 0.504 0.000 1.908 51 A HA -0.193 4.126 4.320 -0.002 0.000 0.218 51 A C 2.127 179.784 177.584 0.122 0.000 1.181 51 A CA 2.002 54.259 52.037 0.368 0.000 0.627 51 A CB -0.475 18.648 19.000 0.203 0.000 0.818 51 A HN 0.288 nan 8.150 nan 0.000 0.445 52 M N -0.440 119.168 119.600 0.012 0.000 2.254 52 M HA -0.045 4.434 4.480 -0.002 0.000 0.265 52 M C 1.865 178.102 176.300 -0.104 0.000 1.066 52 M CA 1.288 56.495 55.300 -0.155 0.000 1.123 52 M CB -1.166 31.299 32.600 -0.226 0.000 1.388 52 M HN 0.396 nan 8.290 nan 0.000 0.425 53 K N 0.307 120.697 120.400 -0.017 0.000 2.103 53 K HA -0.208 4.111 4.320 -0.002 0.000 0.207 53 K C 1.932 178.550 176.600 0.030 0.000 1.048 53 K CA 1.402 57.685 56.287 -0.006 0.000 0.930 53 K CB -0.189 32.312 32.500 0.002 0.000 0.716 53 K HN 0.408 nan 8.250 nan 0.000 0.444 54 E N 0.871 121.138 120.200 0.110 0.000 2.204 54 E HA -0.141 4.208 4.350 -0.002 0.000 0.195 54 E C 1.132 177.770 176.600 0.063 0.000 0.990 54 E CA 1.133 57.614 56.400 0.136 0.000 0.821 54 E CB 0.270 30.115 29.700 0.241 0.000 0.750 54 E HN 0.205 nan 8.360 nan 0.000 0.477 55 V N -2.146 117.771 119.914 0.004 0.000 3.249 55 V HA 0.177 4.296 4.120 -0.002 0.000 0.338 55 V C -0.518 175.539 176.094 -0.062 0.000 1.363 55 V CA 0.074 62.368 62.300 -0.009 0.000 1.205 55 V CB -0.003 31.820 31.823 0.000 0.000 1.164 55 V HN 0.069 nan 8.190 nan 0.000 0.458 56 D N 0.356 120.726 120.400 -0.049 0.000 2.907 56 D HA -0.172 4.467 4.640 -0.002 0.000 0.226 56 D C -0.141 176.106 176.300 -0.088 0.000 1.141 56 D CA 1.152 55.125 54.000 -0.046 0.000 0.779 56 D CB -1.343 39.450 40.800 -0.012 0.000 1.095 56 D HN 0.619 nan 8.370 nan 0.000 0.430 57 I N 0.574 121.054 120.570 -0.151 0.000 2.436 57 I HA 0.174 4.343 4.170 -0.002 0.000 0.289 57 I C 0.085 176.115 176.117 -0.145 0.000 1.010 57 I CA -0.852 60.338 61.300 -0.183 0.000 1.098 57 I CB 2.012 39.806 38.000 -0.344 0.000 1.266 57 I HN -0.273 nan 8.210 nan 0.000 0.434 58 D N 7.027 127.367 120.400 -0.101 0.000 2.380 58 D HA 0.265 4.904 4.640 -0.002 0.000 0.230 58 D C 0.591 176.844 176.300 -0.078 0.000 1.154 58 D CA -0.298 53.656 54.000 -0.076 0.000 0.859 58 D CB 0.883 41.652 40.800 -0.051 0.000 1.045 58 D HN 0.536 nan 8.370 nan 0.000 0.495 59 I N 0.980 121.501 120.570 -0.081 0.000 3.928 59 I HA 0.140 4.309 4.170 -0.002 0.000 0.335 59 I C 1.361 177.455 176.117 -0.038 0.000 1.325 59 I CA -0.271 60.990 61.300 -0.065 0.000 1.107 59 I CB 0.157 38.108 38.000 -0.082 0.000 1.014 59 I HN 0.196 nan 8.210 nan 0.000 0.400 60 S N 0.530 116.209 115.700 -0.036 0.000 2.447 60 S HA -0.037 4.432 4.470 -0.002 0.000 0.233 60 S C 1.372 175.964 174.600 -0.015 0.000 1.006 60 S CA 0.886 59.071 58.200 -0.026 0.000 0.957 60 S CB -0.621 62.561 63.200 -0.030 0.000 0.773 60 S HN 0.637 nan 8.310 nan 0.000 0.507 61 N N 1.087 119.778 118.700 -0.014 0.000 2.214 61 N HA 0.176 4.915 4.740 -0.002 0.000 0.214 61 N C -0.382 175.130 175.510 0.004 0.000 1.132 61 N CA -0.051 52.997 53.050 -0.004 0.000 0.856 61 N CB 0.401 38.885 38.487 -0.005 0.000 1.020 61 N HN 0.601 nan 8.380 nan 0.000 0.509 62 Q N 0.918 120.720 119.800 0.002 0.000 2.394 62 Q HA 0.102 4.441 4.340 -0.002 0.000 0.248 62 Q C 0.334 176.351 176.000 0.028 0.000 0.992 62 Q CA 0.229 56.041 55.803 0.016 0.000 0.888 62 Q CB 0.831 29.575 28.738 0.010 0.000 1.257 62 Q HN 0.163 nan 8.270 nan 0.000 0.462 63 T N -1.559 113.022 114.554 0.045 0.000 2.882 63 T HA 0.302 4.651 4.350 -0.002 0.000 0.287 63 T C 0.033 174.768 174.700 0.057 0.000 0.992 63 T CA -0.891 61.240 62.100 0.051 0.000 1.076 63 T CB 1.588 70.493 68.868 0.062 0.000 0.961 63 T HN 0.359 nan 8.240 nan 0.000 0.490 64 S N 2.124 117.853 115.700 0.048 0.000 2.410 64 S HA 0.365 4.834 4.470 -0.002 0.000 0.304 64 S C -1.038 173.588 174.600 0.043 0.000 1.095 64 S CA -0.761 57.464 58.200 0.042 0.000 1.089 64 S CB -0.349 62.874 63.200 0.038 0.000 0.968 64 S HN 0.724 nan 8.310 nan 0.000 0.480 65 D N 3.604 124.033 120.400 0.049 0.000 2.527 65 D HA 0.366 5.005 4.640 -0.002 0.000 0.233 65 D C -0.202 176.121 176.300 0.039 0.000 1.063 65 D CA -0.497 53.539 54.000 0.059 0.000 0.880 65 D CB 1.556 42.419 40.800 0.105 0.000 1.457 65 D HN 0.398 nan 8.370 nan 0.000 0.475 66 L N 0.820 122.065 121.223 0.036 0.000 2.439 66 L HA 0.359 4.697 4.340 -0.002 0.000 0.261 66 L C 0.679 177.581 176.870 0.053 0.000 1.153 66 L CA -0.757 54.096 54.840 0.021 0.000 0.808 66 L CB 0.539 42.608 42.059 0.017 0.000 1.126 66 L HN 0.207 nan 8.230 nan 0.000 0.460 67 I N 1.431 122.015 120.570 0.024 0.000 2.618 67 I HA -0.044 4.125 4.170 -0.002 0.000 0.284 67 I C 0.228 176.413 176.117 0.115 0.000 1.146 67 I CA 0.572 61.910 61.300 0.064 0.000 1.425 67 I CB 0.162 38.143 38.000 -0.032 0.000 1.383 67 I HN 0.539 nan 8.210 nan 0.000 0.562 68 D N 4.606 125.130 120.400 0.206 0.000 2.344 68 D HA 0.086 4.725 4.640 -0.002 0.000 0.239 68 D C 0.577 176.918 176.300 0.067 0.000 1.064 68 D CA -0.324 53.729 54.000 0.089 0.000 0.829 68 D CB 1.251 42.067 40.800 0.026 0.000 1.129 68 D HN 0.395 nan 8.370 nan 0.000 0.506 69 N N 2.835 121.552 118.700 0.028 0.000 2.309 69 N HA -0.120 4.619 4.740 -0.002 0.000 0.182 69 N C 1.023 176.518 175.510 -0.026 0.000 1.018 69 N CA 0.758 53.817 53.050 0.015 0.000 0.876 69 N CB -0.020 38.471 38.487 0.007 0.000 0.972 69 N HN 0.553 nan 8.380 nan 0.000 0.434 70 D N 0.572 120.936 120.400 -0.059 0.000 2.117 70 D HA 0.009 4.648 4.640 -0.002 0.000 0.198 70 D C 1.949 178.146 176.300 -0.171 0.000 0.982 70 D CA 0.791 54.733 54.000 -0.097 0.000 0.828 70 D CB -0.176 40.565 40.800 -0.099 0.000 0.967 70 D HN 0.435 nan 8.370 nan 0.000 0.464 71 I N 0.758 121.169 120.570 -0.265 0.000 2.252 71 I HA -0.206 3.963 4.170 -0.002 0.000 0.245 71 I C 2.524 178.448 176.117 -0.322 0.000 1.102 71 I CA 0.474 61.473 61.300 -0.502 0.000 1.385 71 I CB -0.166 37.230 38.000 -1.005 0.000 1.064 71 I HN -0.035 nan 8.210 nan 0.000 0.414 72 L N 0.721 121.893 121.223 -0.085 0.000 2.012 72 L HA -0.259 4.079 4.340 -0.002 0.000 0.210 72 L C 2.580 179.448 176.870 -0.003 0.000 1.073 72 L CA 1.731 56.606 54.840 0.058 0.000 0.748 72 L CB -0.570 41.550 42.059 0.102 0.000 0.891 72 L HN 0.199 nan 8.230 nan 0.000 0.431 73 K N -0.607 119.774 120.400 -0.032 0.000 2.152 73 K HA -0.181 4.138 4.320 -0.002 0.000 0.206 73 K C 1.740 178.318 176.600 -0.037 0.000 1.048 73 K CA 1.020 57.290 56.287 -0.029 0.000 0.933 73 K CB 0.044 32.524 32.500 -0.033 0.000 0.721 73 K HN 0.283 nan 8.250 nan 0.000 0.447 74 Q N -0.064 119.693 119.800 -0.071 0.000 2.247 74 Q HA 0.161 4.500 4.340 -0.002 0.000 0.204 74 Q C -0.108 175.865 176.000 -0.044 0.000 0.872 74 Q CA 0.140 55.903 55.803 -0.067 0.000 0.951 74 Q CB 1.075 29.753 28.738 -0.100 0.000 1.099 74 Q HN 0.004 nan 8.270 nan 0.000 0.501 75 S N 1.632 117.316 115.700 -0.026 0.000 2.548 75 S HA 0.103 4.572 4.470 -0.002 0.000 0.277 75 S C 0.698 175.342 174.600 0.074 0.000 1.315 75 S CA -0.305 57.915 58.200 0.034 0.000 1.050 75 S CB 0.877 64.114 63.200 0.063 0.000 0.918 75 S HN 0.175 nan 8.310 nan 0.000 0.497 76 D N 0.695 121.178 120.400 0.139 0.000 2.271 76 D HA 0.112 4.751 4.640 -0.002 0.000 0.206 76 D C -0.125 176.313 176.300 0.231 0.000 0.967 76 D CA 0.682 54.786 54.000 0.174 0.000 0.867 76 D CB 0.284 41.181 40.800 0.162 0.000 0.960 76 D HN 0.184 nan 8.370 nan 0.000 0.509 77 L N 0.818 122.169 121.223 0.213 0.000 2.543 77 L HA 0.249 4.588 4.340 -0.002 0.000 0.265 77 L C -1.440 175.385 176.870 -0.075 0.000 0.945 77 L CA -0.624 54.257 54.840 0.067 0.000 0.869 77 L CB 2.300 44.383 42.059 0.040 0.000 1.294 77 L HN -0.373 nan 8.230 nan 0.000 0.405 78 V N 5.368 125.228 119.914 -0.090 0.000 2.394 78 V HA 0.588 4.707 4.120 -0.002 0.000 0.282 78 V C -0.442 175.473 176.094 -0.297 0.000 1.031 78 V CA -0.597 61.618 62.300 -0.141 0.000 0.881 78 V CB 1.698 33.493 31.823 -0.046 0.000 0.982 78 V HN 0.497 nan 8.190 nan 0.000 0.451 79 V N 4.418 124.059 119.914 -0.454 0.000 2.378 79 V HA 0.395 4.514 4.120 -0.002 0.000 0.288 79 V C 0.363 176.289 176.094 -0.280 0.000 1.016 79 V CA -0.561 61.399 62.300 -0.566 0.000 0.840 79 V CB 2.011 33.195 31.823 -1.064 0.000 0.994 79 V HN 1.008 nan 8.190 nan 0.000 0.431 80 T N 3.121 117.581 114.554 -0.158 0.000 2.856 80 T HA 0.623 4.972 4.350 -0.002 0.000 0.292 80 T C 0.487 175.192 174.700 0.009 0.000 0.980 80 T CA -0.444 61.657 62.100 0.002 0.000 1.091 80 T CB 1.288 70.236 68.868 0.133 0.000 0.936 80 T HN 0.379 nan 8.240 nan 0.000 0.503 81 L N 1.575 122.838 121.223 0.066 0.000 2.766 81 L HA 0.351 4.689 4.340 -0.002 0.000 0.242 81 L C 0.662 177.620 176.870 0.147 0.000 1.136 81 L CA -0.446 54.462 54.840 0.113 0.000 0.933 81 L CB 0.290 42.453 42.059 0.174 0.000 1.241 81 L HN 0.969 nan 8.230 nan 0.000 0.522 82 C N -5.431 113.996 119.300 0.212 0.000 3.318 82 C HA 0.475 4.934 4.460 -0.002 0.000 0.322 82 C C 1.707 176.846 174.990 0.248 0.000 1.398 82 C CA -0.673 58.480 59.018 0.225 0.000 1.339 82 C CB 1.366 29.180 27.740 0.122 0.000 1.668 82 C HN 0.005 nan 8.230 nan 0.000 0.462 83 S N 0.373 116.156 115.700 0.138 0.000 2.382 83 S HA -0.162 4.307 4.470 -0.002 0.000 0.228 83 S C 1.389 175.988 174.600 -0.001 0.000 1.027 83 S CA 2.298 60.508 58.200 0.017 0.000 0.991 83 S CB -0.437 62.764 63.200 0.001 0.000 0.823 83 S HN 0.972 nan 8.310 nan 0.000 0.469 84 D N 1.620 122.034 120.400 0.023 0.000 2.097 84 D HA -0.060 4.579 4.640 -0.002 0.000 0.195 84 D C 1.996 178.297 176.300 0.002 0.000 0.989 84 D CA 1.421 55.428 54.000 0.011 0.000 0.827 84 D CB -0.350 40.463 40.800 0.023 0.000 0.966 84 D HN 0.300 nan 8.370 nan 0.000 0.456 85 A N -0.034 122.795 122.820 0.015 0.000 1.902 85 A HA -0.173 4.146 4.320 -0.002 0.000 0.217 85 A C 2.094 179.675 177.584 -0.005 0.000 1.181 85 A CA 2.098 54.135 52.037 -0.001 0.000 0.623 85 A CB -0.881 18.125 19.000 0.010 0.000 0.818 85 A HN 0.334 nan 8.150 nan 0.000 0.443 86 D N -0.510 119.893 120.400 0.006 0.000 2.144 86 D HA -0.105 4.534 4.640 -0.002 0.000 0.200 86 D C 1.603 177.864 176.300 -0.066 0.000 0.978 86 D CA 1.200 55.174 54.000 -0.043 0.000 0.833 86 D CB -0.079 40.614 40.800 -0.179 0.000 0.961 86 D HN 0.342 nan 8.370 nan 0.000 0.470 87 N N 0.021 118.683 118.700 -0.063 0.000 2.459 87 N HA -0.032 4.706 4.740 -0.002 0.000 0.181 87 N C 0.441 175.931 175.510 -0.033 0.000 1.046 87 N CA 0.566 53.585 53.050 -0.051 0.000 0.904 87 N CB 0.051 38.511 38.487 -0.044 0.000 0.964 87 N HN 0.264 nan 8.380 nan 0.000 0.444 88 N N -0.270 118.413 118.700 -0.028 0.000 2.197 88 N HA 0.025 4.763 4.740 -0.002 0.000 0.228 88 N C -0.458 175.036 175.510 -0.027 0.000 1.212 88 N CA -0.200 52.837 53.050 -0.022 0.000 0.883 88 N CB 0.673 39.149 38.487 -0.017 0.000 1.107 88 N HN 0.037 nan 8.380 nan 0.000 0.519 89 C N 4.142 123.423 119.300 -0.032 0.000 2.596 89 C HA 0.144 4.603 4.460 -0.002 0.000 0.414 89 C C -1.441 173.534 174.990 -0.026 0.000 1.396 89 C CA -0.871 58.125 59.018 -0.037 0.000 1.698 89 C CB -0.280 27.438 27.740 -0.037 0.000 2.572 89 C HN 0.329 nan 8.230 nan 0.000 0.604 90 P HA 0.185 nan 4.420 nan 0.000 0.272 90 P C -0.448 176.848 177.300 -0.007 0.000 1.240 90 P CA -0.103 62.990 63.100 -0.011 0.000 0.791 90 P CB 0.371 32.067 31.700 -0.006 0.000 0.978 91 I N 0.713 121.281 120.570 -0.003 0.000 2.668 91 I HA -0.031 4.138 4.170 -0.002 0.000 0.285 91 I C 0.984 177.104 176.117 0.005 0.000 1.168 91 I CA 0.206 61.506 61.300 0.000 0.000 1.424 91 I CB -0.320 37.681 38.000 0.001 0.000 1.377 91 I HN 0.090 nan 8.210 nan 0.000 0.560 92 L N 7.923 129.150 121.223 0.006 0.000 2.421 92 L HA 0.383 4.722 4.340 -0.002 0.000 0.263 92 L C -1.961 174.917 176.870 0.013 0.000 1.122 92 L CA -1.894 52.954 54.840 0.013 0.000 0.804 92 L CB 0.171 42.238 42.059 0.014 0.000 1.150 92 L HN 0.335 nan 8.230 nan 0.000 0.457 93 P HA 0.024 nan 4.420 nan 0.000 0.265 93 P C -2.099 175.209 177.300 0.013 0.000 1.187 93 P CA -0.724 62.383 63.100 0.011 0.000 0.766 93 P CB -0.003 31.704 31.700 0.011 0.000 0.820 94 P HA -0.129 nan 4.420 nan 0.000 0.222 94 P C 0.644 177.954 177.300 0.016 0.000 1.147 94 P CA 1.301 64.408 63.100 0.012 0.000 0.790 94 P CB -0.149 31.556 31.700 0.009 0.000 0.780 95 N N -1.352 117.357 118.700 0.016 0.000 2.235 95 N HA 0.040 4.779 4.740 -0.002 0.000 0.209 95 N C -0.524 175.002 175.510 0.027 0.000 1.122 95 N CA -0.062 53.000 53.050 0.020 0.000 0.845 95 N CB -0.168 38.328 38.487 0.015 0.000 1.004 95 N HN -0.070 nan 8.380 nan 0.000 0.499 96 V N 1.032 120.963 119.914 0.028 0.000 2.370 96 V HA 0.232 4.351 4.120 -0.002 0.000 0.283 96 V C 0.218 176.337 176.094 0.041 0.000 1.023 96 V CA -0.976 61.346 62.300 0.037 0.000 0.857 96 V CB 1.542 33.386 31.823 0.033 0.000 0.985 96 V HN 0.161 nan 8.190 nan 0.000 0.443 97 K N 4.724 125.157 120.400 0.055 0.000 2.249 97 K HA 0.427 4.746 4.320 -0.002 0.000 0.280 97 K C -0.370 176.254 176.600 0.041 0.000 1.033 97 K CA -0.426 55.897 56.287 0.061 0.000 0.946 97 K CB 0.720 33.276 32.500 0.093 0.000 1.005 97 K HN 0.658 nan 8.250 nan 0.000 0.469 98 K N 3.243 123.663 120.400 0.033 0.000 2.378 98 K HA 0.252 4.571 4.320 -0.002 0.000 0.252 98 K C -1.339 175.277 176.600 0.026 0.000 0.931 98 K CA -0.574 55.713 56.287 0.001 0.000 0.794 98 K CB 1.515 34.014 32.500 -0.002 0.000 1.181 98 K HN 0.618 nan 8.250 nan 0.000 0.425 99 E N 1.489 121.678 120.200 -0.017 0.000 2.288 99 E HA 0.139 4.488 4.350 -0.002 0.000 0.268 99 E C -1.622 174.996 176.600 0.030 0.000 0.885 99 E CA -1.025 55.418 56.400 0.072 0.000 0.767 99 E CB 1.838 31.668 29.700 0.216 0.000 1.220 99 E HN 0.477 nan 8.360 nan 0.000 0.427 100 H N 1.998 121.112 119.070 0.073 0.000 2.597 100 H HA 0.242 4.797 4.556 -0.002 0.000 0.303 100 H C -1.334 174.148 175.328 0.257 0.000 1.057 100 H CA -0.656 55.432 56.048 0.067 0.000 1.261 100 H CB 0.392 30.179 29.762 0.042 0.000 1.397 100 H HN 0.311 nan 8.280 nan 0.000 0.461 101 W N 4.764 125.786 121.300 -0.464 0.000 2.298 101 W HA 0.415 5.073 4.660 -0.003 0.000 0.327 101 W C 0.363 176.367 176.519 -0.858 0.000 0.988 101 W CA -1.556 55.487 57.345 -0.505 0.000 1.448 101 W CB 0.406 29.771 29.460 -0.159 0.000 1.243 101 W HN 0.815 nan 8.180 nan 0.000 0.388 102 G N 2.395 110.732 108.800 -0.772 0.000 2.378 102 G HA2 0.478 4.437 3.960 -0.002 0.000 0.255 102 G HA3 0.478 4.437 3.960 -0.002 0.000 0.255 102 G C -1.272 173.212 174.900 -0.692 0.000 1.270 102 G CA -0.033 44.727 45.100 -0.566 0.000 0.876 102 G HN 0.227 nan 8.290 nan 0.000 0.521 103 F N 0.309 120.239 119.950 -0.033 0.000 2.563 103 F HA 0.294 4.819 4.527 -0.002 0.000 0.316 103 F C 0.228 176.015 175.800 -0.022 0.000 1.076 103 F CA -1.049 56.936 58.000 -0.025 0.000 0.921 103 F CB 1.959 40.942 39.000 -0.029 0.000 1.209 103 F HN 0.282 nan 8.300 nan 0.000 0.462 104 D N 0.751 121.237 120.400 0.144 0.000 2.400 104 D HA 0.003 4.642 4.640 -0.002 0.000 0.238 104 D C -0.586 175.726 176.300 0.020 0.000 1.157 104 D CA 0.330 54.364 54.000 0.056 0.000 0.889 104 D CB 0.640 41.450 40.800 0.018 0.000 1.199 104 D HN 0.369 nan 8.370 nan 0.000 0.436 105 D N 0.869 121.260 120.400 -0.015 0.000 2.313 105 D HA 0.149 4.788 4.640 -0.002 0.000 0.239 105 D C -1.691 174.515 176.300 -0.156 0.000 1.142 105 D CA -1.841 52.123 54.000 -0.060 0.000 0.847 105 D CB 1.204 41.995 40.800 -0.015 0.000 1.082 105 D HN 0.034 nan 8.370 nan 0.000 0.480 106 P HA 0.138 nan 4.420 nan 0.000 0.249 106 P C -0.037 176.983 177.300 -0.466 0.000 1.229 106 P CA -0.208 62.527 63.100 -0.608 0.000 0.788 106 P CB -0.009 30.876 31.700 -1.358 0.000 1.072 107 A N 0.948 123.655 122.820 -0.189 0.000 2.573 107 A HA 0.348 4.667 4.320 -0.002 0.000 0.250 107 A C 1.596 179.238 177.584 0.096 0.000 1.049 107 A CA 0.837 52.900 52.037 0.044 0.000 0.767 107 A CB -1.326 17.707 19.000 0.054 0.000 0.965 107 A HN 0.407 nan 8.150 nan 0.000 0.514 108 G N 2.076 111.000 108.800 0.208 0.000 2.162 108 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.260 108 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.260 108 G C 0.291 175.288 174.900 0.162 0.000 0.976 108 G CA 0.956 46.150 45.100 0.158 0.000 0.655 108 G HN 0.877 nan 8.290 nan 0.000 0.533 109 K N 0.035 120.570 120.400 0.225 0.000 2.288 109 K HA 0.542 4.860 4.320 -0.002 0.000 0.234 109 K C 0.459 177.241 176.600 0.304 0.000 1.037 109 K CA -0.879 55.525 56.287 0.195 0.000 0.914 109 K CB 1.219 33.779 32.500 0.101 0.000 1.197 109 K HN 0.312 nan 8.250 nan 0.000 0.471 110 E N 0.105 120.444 120.200 0.232 0.000 2.409 110 E HA -0.105 4.244 4.350 -0.002 0.000 0.257 110 E C 0.298 177.146 176.600 0.413 0.000 1.150 110 E CA -0.051 56.504 56.400 0.258 0.000 0.942 110 E CB 0.317 30.125 29.700 0.179 0.000 0.979 110 E HN 0.470 nan 8.360 nan 0.000 0.447 111 W N 2.171 123.558 121.300 0.145 0.000 2.350 111 W HA -0.236 4.423 4.660 -0.002 0.000 0.289 111 W C 2.241 178.891 176.519 0.218 0.000 1.215 111 W CA 1.788 59.221 57.345 0.147 0.000 1.236 111 W CB -0.564 28.901 29.460 0.008 0.000 1.130 111 W HN 0.609 nan 8.180 nan 0.000 0.541 112 S N -0.367 115.421 115.700 0.145 0.000 2.387 112 S HA -0.279 4.190 4.470 -0.002 0.000 0.230 112 S C 1.652 176.237 174.600 -0.025 0.000 1.035 112 S CA 1.607 59.792 58.200 -0.026 0.000 1.014 112 S CB -0.703 62.512 63.200 0.026 0.000 0.836 112 S HN 0.317 nan 8.310 nan 0.000 0.466 113 E N 0.783 121.024 120.200 0.068 0.000 2.150 113 E HA 0.004 4.353 4.350 -0.002 0.000 0.193 113 E C 1.674 178.209 176.600 -0.109 0.000 0.985 113 E CA 0.795 57.177 56.400 -0.030 0.000 0.814 113 E CB -0.405 29.257 29.700 -0.065 0.000 0.752 113 E HN 0.686 nan 8.360 nan 0.000 0.466 114 F N 1.566 121.469 119.950 -0.079 0.000 2.186 114 F HA -0.116 4.410 4.527 -0.002 0.000 0.299 114 F C 2.596 178.279 175.800 -0.195 0.000 1.090 114 F CA 0.986 58.932 58.000 -0.090 0.000 1.307 114 F CB -0.400 38.603 39.000 0.005 0.000 1.019 114 F HN 0.009 nan 8.300 nan 0.000 0.489 115 Q N -0.259 119.425 119.800 -0.192 0.000 2.050 115 Q HA -0.200 4.139 4.340 -0.002 0.000 0.202 115 Q C 2.441 178.366 176.000 -0.125 0.000 0.980 115 Q CA 1.211 56.852 55.803 -0.270 0.000 0.840 115 Q CB -0.293 28.174 28.738 -0.452 0.000 0.898 115 Q HN 0.265 nan 8.270 nan 0.000 0.424 116 R N 0.324 120.762 120.500 -0.104 0.000 2.080 116 R HA -0.158 4.181 4.340 -0.002 0.000 0.236 116 R C 2.136 178.406 176.300 -0.050 0.000 1.137 116 R CA 1.619 57.679 56.100 -0.066 0.000 0.943 116 R CB -0.375 29.893 30.300 -0.054 0.000 0.846 116 R HN 0.172 nan 8.270 nan 0.000 0.431 117 V N 1.108 120.982 119.914 -0.066 0.000 2.453 117 V HA -0.197 3.922 4.120 -0.002 0.000 0.247 117 V C 2.644 178.671 176.094 -0.112 0.000 1.048 117 V CA 1.778 64.032 62.300 -0.076 0.000 1.049 117 V CB -0.698 31.059 31.823 -0.109 0.000 0.672 117 V HN 0.407 nan 8.190 nan 0.000 0.457 118 R N 0.470 120.952 120.500 -0.030 0.000 2.113 118 R HA -0.248 4.091 4.340 -0.002 0.000 0.244 118 R C 1.873 178.240 176.300 0.113 0.000 1.142 118 R CA 2.467 58.631 56.100 0.106 0.000 0.953 118 R CB -0.383 30.007 30.300 0.149 0.000 0.860 118 R HN 0.479 nan 8.270 nan 0.000 0.438 119 D N -0.137 120.270 120.400 0.010 0.000 2.277 119 D HA -0.071 4.568 4.640 -0.002 0.000 0.208 119 D C 1.665 177.876 176.300 -0.149 0.000 0.962 119 D CA 0.835 54.790 54.000 -0.075 0.000 0.865 119 D CB -0.007 40.765 40.800 -0.047 0.000 0.939 119 D HN 0.457 nan 8.370 nan 0.000 0.510 120 E N 0.368 120.512 120.200 -0.093 0.000 2.072 120 E HA -0.077 4.272 4.350 -0.002 0.000 0.191 120 E C 2.212 178.756 176.600 -0.093 0.000 0.985 120 E CA 0.460 56.858 56.400 -0.003 0.000 0.801 120 E CB 0.077 29.893 29.700 0.194 0.000 0.750 120 E HN 0.276 nan 8.360 nan 0.000 0.452 121 I N 1.358 121.672 120.570 -0.427 0.000 2.226 121 I HA -0.295 3.874 4.170 -0.002 0.000 0.245 121 I C 2.609 178.462 176.117 -0.439 0.000 1.100 121 I CA 1.095 62.044 61.300 -0.585 0.000 1.374 121 I CB -0.259 37.358 38.000 -0.640 0.000 1.057 121 I HN 0.049 nan 8.210 nan 0.000 0.413 122 K N 1.112 121.075 120.400 -0.728 0.000 2.020 122 K HA -0.271 4.048 4.320 -0.002 0.000 0.212 122 K C 2.255 178.503 176.600 -0.586 0.000 1.050 122 K CA 1.928 57.499 56.287 -1.194 0.000 0.929 122 K CB -0.267 31.286 32.500 -1.577 0.000 0.714 122 K HN 0.130 nan 8.250 nan 0.000 0.443 123 L N 0.983 121.981 121.223 -0.375 0.000 2.046 123 L HA -0.090 4.249 4.340 -0.002 0.000 0.208 123 L C 2.253 179.022 176.870 -0.169 0.000 1.077 123 L CA 2.091 56.794 54.840 -0.228 0.000 0.747 123 L CB -0.720 41.244 42.059 -0.158 0.000 0.896 123 L HN 0.274 nan 8.230 nan 0.000 0.432 124 A N -0.278 122.465 122.820 -0.128 0.000 1.902 124 A HA -0.189 4.130 4.320 -0.002 0.000 0.217 124 A C 2.268 179.766 177.584 -0.142 0.000 1.181 124 A CA 2.181 54.118 52.037 -0.167 0.000 0.623 124 A CB -0.874 18.130 19.000 0.007 0.000 0.818 124 A HN 0.524 nan 8.150 nan 0.000 0.443 125 I N -0.722 119.840 120.570 -0.012 0.000 2.353 125 I HA -0.213 3.956 4.170 -0.002 0.000 0.248 125 I C 2.439 178.612 176.117 0.093 0.000 1.119 125 I CA 1.313 62.700 61.300 0.145 0.000 1.417 125 I CB -0.383 37.694 38.000 0.129 0.000 1.078 125 I HN 0.414 nan 8.210 nan 0.000 0.421 126 E N 1.056 121.228 120.200 -0.047 0.000 2.077 126 E HA -0.222 4.127 4.350 -0.002 0.000 0.193 126 E C 2.147 178.729 176.600 -0.031 0.000 0.989 126 E CA 1.157 57.528 56.400 -0.049 0.000 0.800 126 E CB 0.014 29.644 29.700 -0.116 0.000 0.746 126 E HN 0.413 nan 8.360 nan 0.000 0.452 127 K N 0.203 120.569 120.400 -0.057 0.000 2.057 127 K HA -0.162 4.157 4.320 -0.002 0.000 0.207 127 K C 2.042 178.625 176.600 -0.028 0.000 1.049 127 K CA 1.196 57.445 56.287 -0.064 0.000 0.931 127 K CB -0.278 32.156 32.500 -0.109 0.000 0.714 127 K HN 0.080 nan 8.250 nan 0.000 0.440 128 F N 2.738 122.610 119.950 -0.131 0.000 2.126 128 F HA -0.229 4.297 4.527 -0.002 0.000 0.299 128 F C 2.257 178.056 175.800 -0.001 0.000 1.096 128 F CA 1.611 59.575 58.000 -0.060 0.000 1.255 128 F CB -0.156 38.865 39.000 0.035 0.000 0.997 128 F HN -0.144 nan 8.300 nan 0.000 0.479 129 K N 0.370 120.719 120.400 -0.085 0.000 2.113 129 K HA -0.173 4.146 4.320 -0.002 0.000 0.208 129 K C 1.680 178.198 176.600 -0.136 0.000 1.047 129 K CA 1.860 58.076 56.287 -0.119 0.000 0.928 129 K CB -0.346 32.170 32.500 0.027 0.000 0.716 129 K HN 0.450 nan 8.250 nan 0.000 0.446 130 L N 0.947 122.105 121.223 -0.108 0.000 2.628 130 L HA 0.147 4.486 4.340 -0.002 0.000 0.229 130 L C 0.844 177.661 176.870 -0.090 0.000 1.137 130 L CA -0.386 54.408 54.840 -0.076 0.000 0.909 130 L CB 0.033 42.064 42.059 -0.047 0.000 1.137 130 L HN 0.099 nan 8.230 nan 0.000 0.470 131 R N 0.000 120.413 120.500 -0.146 0.000 2.786 131 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 131 R CA 0.000 56.035 56.100 -0.108 0.000 0.921 131 R CB 0.000 30.213 30.300 -0.144 0.000 0.687 131 R HN 0.000 nan 8.270 nan 0.000 0.535