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 2f4f_1_B DATA FIRST_RESID 2 DATA SEQUENCE ELKSTRHTKY LCNYHFVWIP KHRRNTLVNE IAEYTKEVLK SIAEELGCEI DATA SEQUENCE IALEVMPDHI HLFVNCPPRY APSYLANYFK GKSARLILKK FPQLNKGKLW DATA SEQUENCE TRSYFVATAG NVSSEVIKKY IEEQWRKEGE 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.535 176.600 -0.108 0.000 1.382 2 E CA 0.000 56.358 56.400 -0.070 0.000 0.976 2 E CB 0.000 29.664 29.700 -0.060 0.000 0.812 3 L N 1.721 122.875 121.223 -0.115 0.000 2.453 3 L HA 0.216 4.556 4.340 0.001 0.000 0.272 3 L C 0.541 177.256 176.870 -0.258 0.000 1.182 3 L CA 0.595 55.328 54.840 -0.178 0.000 0.858 3 L CB 0.283 42.266 42.059 -0.126 0.000 1.120 3 L HN 0.212 nan 8.230 nan 0.000 0.474 4 K N 1.482 121.582 120.400 -0.500 0.000 2.295 4 K HA 0.643 4.964 4.320 0.001 0.000 0.239 4 K C -1.001 175.187 176.600 -0.686 0.000 0.991 4 K CA -0.755 55.174 56.287 -0.596 0.000 0.845 4 K CB 2.106 34.176 32.500 -0.715 0.000 1.197 4 K HN 0.471 nan 8.250 nan 0.000 0.441 5 S N 0.315 115.815 115.700 -0.333 0.000 2.542 5 S HA 0.523 4.993 4.470 0.001 0.000 0.293 5 S C -0.406 174.242 174.600 0.078 0.000 1.089 5 S CA -0.897 57.245 58.200 -0.097 0.000 0.961 5 S CB 1.828 65.003 63.200 -0.041 0.000 1.062 5 S HN 0.762 nan 8.310 nan 0.000 0.483 6 T N -0.677 113.977 114.554 0.167 0.000 2.633 6 T HA 0.535 4.886 4.350 0.001 0.000 0.262 6 T C 1.119 175.797 174.700 -0.036 0.000 0.920 6 T CA -0.895 61.269 62.100 0.106 0.000 1.062 6 T CB 0.761 69.710 68.868 0.134 0.000 1.390 6 T HN 0.402 nan 8.240 nan 0.000 0.549 7 R N 0.727 121.117 120.500 -0.184 0.000 2.196 7 R HA -0.191 4.150 4.340 0.001 0.000 0.227 7 R C 0.521 176.570 176.300 -0.420 0.000 1.108 7 R CA 2.521 58.346 56.100 -0.458 0.000 0.884 7 R CB -0.709 29.013 30.300 -0.964 0.000 0.839 7 R HN 0.890 nan 8.270 nan 0.000 0.431 8 H N -1.440 117.650 119.070 0.033 0.000 2.429 8 H HA 0.459 5.015 4.556 0.001 0.000 0.237 8 H C -1.221 174.150 175.328 0.072 0.000 1.378 8 H CA -0.613 55.460 56.048 0.042 0.000 1.170 8 H CB 0.624 30.396 29.762 0.017 0.000 1.671 8 H HN 0.022 nan 8.280 nan 0.000 0.541 9 T N 1.015 115.675 114.554 0.176 0.000 3.012 9 T HA 0.366 4.717 4.350 0.001 0.000 0.330 9 T C -0.916 173.907 174.700 0.206 0.000 1.321 9 T CA -1.162 61.060 62.100 0.203 0.000 1.067 9 T CB 2.345 71.338 68.868 0.209 0.000 1.235 9 T HN 0.119 nan 8.240 nan 0.000 0.479 10 K N 2.525 123.005 120.400 0.134 0.000 2.376 10 K HA 0.650 4.971 4.320 0.001 0.000 0.257 10 K C -1.258 175.359 176.600 0.028 0.000 0.939 10 K CA -0.742 55.551 56.287 0.009 0.000 0.809 10 K CB 1.981 34.465 32.500 -0.026 0.000 1.121 10 K HN 0.847 nan 8.250 nan 0.000 0.425 11 Y N -0.721 119.542 120.300 -0.061 0.000 2.609 11 Y HA 0.698 5.248 4.550 0.001 0.000 0.336 11 Y C -1.448 174.418 175.900 -0.055 0.000 1.129 11 Y CA -1.365 56.696 58.100 -0.065 0.000 1.040 11 Y CB 1.681 40.117 38.460 -0.040 0.000 1.310 11 Y HN 0.378 nan 8.280 nan 0.000 0.460 12 L N 2.906 124.195 121.223 0.110 0.000 2.573 12 L HA 0.542 4.883 4.340 0.001 0.000 0.260 12 L C -1.840 175.045 176.870 0.025 0.000 0.997 12 L CA -0.311 54.545 54.840 0.026 0.000 0.890 12 L CB 0.910 42.941 42.059 -0.047 0.000 1.179 12 L HN 0.986 nan 8.230 nan 0.000 0.439 13 C N 2.892 122.222 119.300 0.050 0.000 2.335 13 C HA 0.531 4.992 4.460 0.001 0.000 0.318 13 C C -0.124 174.671 174.990 -0.326 0.000 1.150 13 C CA -0.962 57.963 59.018 -0.154 0.000 1.466 13 C CB 0.137 27.888 27.740 0.018 0.000 2.024 13 C HN 0.610 nan 8.230 nan 0.000 0.429 14 N N 2.071 120.488 118.700 -0.472 0.000 2.362 14 N HA 0.632 5.373 4.740 0.001 0.000 0.298 14 N C -1.229 173.976 175.510 -0.508 0.000 1.048 14 N CA -0.289 52.515 53.050 -0.410 0.000 0.858 14 N CB 1.392 39.712 38.487 -0.279 0.000 1.218 14 N HN 0.576 nan 8.380 nan 0.000 0.488 15 Y N -0.187 120.105 120.300 -0.013 0.000 2.492 15 Y HA 0.322 4.872 4.550 0.001 0.000 0.346 15 Y C 0.069 175.988 175.900 0.031 0.000 0.997 15 Y CA -0.891 57.169 58.100 -0.068 0.000 1.025 15 Y CB 1.626 39.873 38.460 -0.354 0.000 1.263 15 Y HN 0.351 nan 8.280 nan 0.000 0.454 16 H N 2.981 122.201 119.070 0.251 0.000 2.517 16 H HA 0.365 4.922 4.556 0.001 0.000 0.317 16 H C -1.406 174.000 175.328 0.130 0.000 1.080 16 H CA -0.441 55.812 56.048 0.342 0.000 1.301 16 H CB 1.019 30.960 29.762 0.299 0.000 1.425 16 H HN 0.538 nan 8.280 nan 0.000 0.471 17 F N 2.056 122.325 119.950 0.530 0.000 2.493 17 F HA 0.354 4.882 4.527 0.000 0.000 0.329 17 F C -0.159 175.875 175.800 0.391 0.000 1.126 17 F CA -0.783 57.502 58.000 0.474 0.000 0.937 17 F CB 1.768 41.003 39.000 0.392 0.000 1.146 17 F HN 0.120 nan 8.300 nan 0.000 0.442 18 V N 2.779 123.058 119.914 0.608 0.000 2.709 18 V HA 0.568 4.688 4.120 0.001 0.000 0.308 18 V C -1.332 175.024 176.094 0.436 0.000 1.062 18 V CA -0.907 61.549 62.300 0.261 0.000 0.901 18 V CB 1.835 33.642 31.823 -0.027 0.000 1.003 18 V HN 0.821 nan 8.190 nan 0.000 0.425 19 W N 5.077 126.430 121.300 0.087 0.000 3.066 19 W HA 0.862 5.522 4.660 0.001 0.000 0.330 19 W C -1.639 174.903 176.519 0.038 0.000 1.253 19 W CA -1.286 56.086 57.345 0.045 0.000 1.187 19 W CB 0.954 30.376 29.460 -0.063 0.000 1.434 19 W HN 0.676 nan 8.180 nan 0.000 0.572 20 I N -0.022 120.760 120.570 0.353 0.000 2.846 20 I HA 0.781 4.951 4.170 0.001 0.000 0.307 20 I C -2.367 174.063 176.117 0.522 0.000 1.053 20 I CA -2.895 58.585 61.300 0.301 0.000 1.050 20 I CB 2.268 40.389 38.000 0.202 0.000 1.239 20 I HN 0.177 nan 8.210 nan 0.000 0.439 21 P HA 0.133 nan 4.420 nan 0.000 0.274 21 P C -0.286 177.147 177.300 0.222 0.000 1.231 21 P CA -0.247 63.152 63.100 0.498 0.000 0.790 21 P CB 1.617 33.497 31.700 0.299 0.000 0.951 22 K N 2.314 122.770 120.400 0.093 0.000 2.037 22 K HA -0.202 4.118 4.320 0.001 0.000 0.224 22 K C 1.654 178.097 176.600 -0.261 0.000 0.963 22 K CA 1.870 58.069 56.287 -0.147 0.000 1.063 22 K CB -0.651 31.731 32.500 -0.196 0.000 0.779 22 K HN 0.511 nan 8.250 nan 0.000 0.512 23 H N -1.004 118.107 119.070 0.068 0.000 2.553 23 H HA 0.237 4.793 4.556 0.001 0.000 0.265 23 H C 0.005 175.360 175.328 0.044 0.000 0.964 23 H CA -0.010 56.070 56.048 0.054 0.000 1.156 23 H CB 0.512 30.297 29.762 0.038 0.000 1.411 23 H HN 0.011 nan 8.280 nan 0.000 0.558 24 R N 0.884 121.453 120.500 0.116 0.000 2.338 24 R HA 0.299 4.639 4.340 0.001 0.000 0.317 24 R C 0.468 176.809 176.300 0.068 0.000 0.968 24 R CA -0.422 55.727 56.100 0.083 0.000 0.849 24 R CB 1.067 31.399 30.300 0.054 0.000 1.128 24 R HN 0.182 nan 8.270 nan 0.000 0.448 25 R N 1.016 121.554 120.500 0.063 0.000 2.323 25 R HA -0.013 4.327 4.340 0.001 0.000 0.198 25 R C 0.447 176.773 176.300 0.043 0.000 0.988 25 R CA 0.620 56.755 56.100 0.059 0.000 1.041 25 R CB 0.131 30.463 30.300 0.053 0.000 0.926 25 R HN 0.475 nan 8.270 nan 0.000 0.476 26 N N 0.118 118.835 118.700 0.029 0.000 2.599 26 N HA 0.073 4.813 4.740 0.001 0.000 0.309 26 N C -0.275 175.233 175.510 -0.002 0.000 1.743 26 N CA -0.049 53.009 53.050 0.012 0.000 0.918 26 N CB 0.870 39.361 38.487 0.006 0.000 1.339 26 N HN -0.056 nan 8.380 nan 0.000 0.493 27 T N 0.014 114.571 114.554 0.005 0.000 2.904 27 T HA 0.189 4.539 4.350 0.001 0.000 0.243 27 T C 1.070 175.749 174.700 -0.034 0.000 1.024 27 T CA 0.472 62.562 62.100 -0.018 0.000 1.158 27 T CB 0.218 69.086 68.868 -0.000 0.000 0.867 27 T HN 0.243 nan 8.240 nan 0.000 0.429 28 L N 4.038 125.264 121.223 0.006 0.000 2.376 28 L HA 0.345 4.686 4.340 0.001 0.000 0.250 28 L C -0.248 176.613 176.870 -0.015 0.000 1.335 28 L CA -0.555 54.291 54.840 0.011 0.000 1.214 28 L CB -0.948 41.150 42.059 0.065 0.000 1.395 28 L HN 0.132 nan 8.230 nan 0.000 0.424 29 V N -2.080 117.806 119.914 -0.046 0.000 3.160 29 V HA 0.654 4.774 4.120 0.001 0.000 0.310 29 V C 0.329 176.387 176.094 -0.060 0.000 1.181 29 V CA -1.008 61.267 62.300 -0.042 0.000 1.047 29 V CB 1.690 33.490 31.823 -0.037 0.000 1.068 29 V HN 0.599 nan 8.190 nan 0.000 0.441 30 N N 0.917 119.595 118.700 -0.037 0.000 1.129 30 N HA -0.322 4.419 4.740 0.001 0.000 0.117 30 N C 1.093 176.588 175.510 -0.025 0.000 0.722 30 N CA 2.178 55.209 53.050 -0.031 0.000 0.850 30 N CB -0.836 37.625 38.487 -0.043 0.000 1.124 30 N HN 1.017 nan 8.380 nan 0.000 0.607 31 E N 0.934 121.112 120.200 -0.037 0.000 2.153 31 E HA 0.020 4.370 4.350 0.001 0.000 0.194 31 E C 2.046 178.641 176.600 -0.007 0.000 0.988 31 E CA 1.246 57.658 56.400 0.021 0.000 0.811 31 E CB -0.158 29.583 29.700 0.068 0.000 0.746 31 E HN 0.491 nan 8.360 nan 0.000 0.466 32 I N 0.474 120.876 120.570 -0.279 0.000 2.315 32 I HA -0.251 3.919 4.170 0.001 0.000 0.248 32 I C 2.316 178.439 176.117 0.010 0.000 1.117 32 I CA 0.955 62.039 61.300 -0.361 0.000 1.404 32 I CB -0.276 37.418 38.000 -0.510 0.000 1.071 32 I HN 0.124 nan 8.210 nan 0.000 0.419 33 A N 1.291 124.112 122.820 0.001 0.000 1.930 33 A HA -0.217 4.103 4.320 0.001 0.000 0.217 33 A C 2.253 179.889 177.584 0.087 0.000 1.175 33 A CA 1.691 53.756 52.037 0.046 0.000 0.627 33 A CB -0.642 18.365 19.000 0.010 0.000 0.815 33 A HN 0.623 nan 8.150 nan 0.000 0.443 34 E N -1.768 118.494 120.200 0.104 0.000 2.077 34 E HA -0.268 4.082 4.350 0.001 0.000 0.193 34 E C 1.933 178.651 176.600 0.197 0.000 0.989 34 E CA 1.531 58.007 56.400 0.127 0.000 0.800 34 E CB -0.615 29.159 29.700 0.123 0.000 0.746 34 E HN 0.611 nan 8.360 nan 0.000 0.452 35 Y N 2.253 122.649 120.300 0.161 0.000 2.293 35 Y HA -0.105 4.445 4.550 0.000 0.000 0.291 35 Y C 2.248 178.261 175.900 0.189 0.000 1.137 35 Y CA 1.819 60.041 58.100 0.203 0.000 1.202 35 Y CB -0.373 38.302 38.460 0.359 0.000 0.990 35 Y HN 0.026 nan 8.280 nan 0.000 0.537 36 T N 0.378 115.030 114.554 0.163 0.000 2.746 36 T HA -0.169 4.181 4.350 0.001 0.000 0.267 36 T C 1.800 176.530 174.700 0.051 0.000 1.039 36 T CA 1.841 64.012 62.100 0.118 0.000 1.142 36 T CB -0.109 68.887 68.868 0.212 0.000 0.866 36 T HN 0.315 nan 8.240 nan 0.000 0.444 37 K N 0.886 121.312 120.400 0.043 0.000 2.057 37 K HA -0.105 4.215 4.320 0.001 0.000 0.206 37 K C 2.438 179.040 176.600 0.003 0.000 1.050 37 K CA 1.239 57.539 56.287 0.021 0.000 0.935 37 K CB -0.133 32.379 32.500 0.021 0.000 0.715 37 K HN 0.484 nan 8.250 nan 0.000 0.439 38 E N 1.355 121.541 120.200 -0.022 0.000 2.058 38 E HA -0.196 4.154 4.350 0.001 0.000 0.194 38 E C 2.016 178.562 176.600 -0.090 0.000 0.997 38 E CA 1.870 58.244 56.400 -0.044 0.000 0.801 38 E CB -0.004 29.678 29.700 -0.031 0.000 0.746 38 E HN 0.201 nan 8.360 nan 0.000 0.450 39 V N -0.545 119.241 119.914 -0.213 0.000 2.427 39 V HA -0.176 3.944 4.120 0.001 0.000 0.248 39 V C 2.433 178.543 176.094 0.025 0.000 1.051 39 V CA 1.328 63.534 62.300 -0.157 0.000 1.048 39 V CB -0.698 30.959 31.823 -0.276 0.000 0.666 39 V HN 0.229 nan 8.190 nan 0.000 0.456 40 L N -0.335 120.938 121.223 0.083 0.000 2.093 40 L HA -0.098 4.242 4.340 0.001 0.000 0.208 40 L C 2.888 179.876 176.870 0.197 0.000 1.085 40 L CA 1.904 56.867 54.840 0.206 0.000 0.755 40 L CB -0.556 41.592 42.059 0.150 0.000 0.904 40 L HN 0.297 nan 8.230 nan 0.000 0.435 41 K N -0.684 119.774 120.400 0.097 0.000 2.097 41 K HA -0.152 4.169 4.320 0.001 0.000 0.205 41 K C 2.399 179.049 176.600 0.083 0.000 1.050 41 K CA 1.474 57.811 56.287 0.083 0.000 0.938 41 K CB -0.191 32.335 32.500 0.043 0.000 0.718 41 K HN 0.102 nan 8.250 nan 0.000 0.442 42 S N 1.090 116.824 115.700 0.058 0.000 2.368 42 S HA -0.094 4.376 4.470 0.001 0.000 0.225 42 S C 1.919 176.543 174.600 0.040 0.000 1.030 42 S CA 0.930 59.154 58.200 0.039 0.000 0.999 42 S CB -0.165 63.044 63.200 0.017 0.000 0.844 42 S HN 0.190 nan 8.310 nan 0.000 0.459 43 I N 1.473 122.081 120.570 0.064 0.000 2.252 43 I HA -0.098 4.073 4.170 0.001 0.000 0.245 43 I C 2.805 178.863 176.117 -0.098 0.000 1.102 43 I CA 0.959 62.247 61.300 -0.019 0.000 1.385 43 I CB -0.529 37.453 38.000 -0.029 0.000 1.064 43 I HN 0.371 nan 8.210 nan 0.000 0.414 44 A N 0.242 123.150 122.820 0.146 0.000 1.883 44 A HA -0.246 4.074 4.320 0.001 0.000 0.217 44 A C 2.343 179.951 177.584 0.040 0.000 1.186 44 A CA 1.668 53.818 52.037 0.188 0.000 0.624 44 A CB -0.555 18.615 19.000 0.283 0.000 0.822 44 A HN 0.368 nan 8.150 nan 0.000 0.444 45 E N -0.461 119.763 120.200 0.039 0.000 2.110 45 E HA -0.218 4.132 4.350 0.001 0.000 0.193 45 E C 2.029 178.624 176.600 -0.008 0.000 0.988 45 E CA 1.319 57.732 56.400 0.021 0.000 0.804 45 E CB -0.184 29.532 29.700 0.027 0.000 0.745 45 E HN 0.803 nan 8.360 nan 0.000 0.458 46 E N 0.237 120.414 120.200 -0.038 0.000 2.110 46 E HA -0.159 4.191 4.350 0.001 0.000 0.193 46 E C 1.861 178.399 176.600 -0.105 0.000 0.988 46 E CA 0.723 57.089 56.400 -0.057 0.000 0.804 46 E CB 0.043 29.709 29.700 -0.056 0.000 0.745 46 E HN 0.231 nan 8.360 nan 0.000 0.458 47 L N -0.499 120.603 121.223 -0.201 0.000 2.592 47 L HA 0.235 4.575 4.340 0.001 0.000 0.227 47 L C 1.235 178.104 176.870 -0.001 0.000 1.127 47 L CA 0.292 54.988 54.840 -0.240 0.000 0.884 47 L CB 0.309 41.965 42.059 -0.671 0.000 1.065 47 L HN 0.330 nan 8.230 nan 0.000 0.457 48 G N -0.074 108.740 108.800 0.022 0.000 2.198 48 G HA2 -0.265 3.695 3.960 0.001 0.000 0.260 48 G HA3 -0.265 3.695 3.960 0.001 0.000 0.260 48 G C 0.130 175.092 174.900 0.105 0.000 1.025 48 G CA 0.081 45.227 45.100 0.077 0.000 0.769 48 G HN 0.372 nan 8.290 nan 0.000 0.507 49 C N -0.163 119.187 119.300 0.085 0.000 2.370 49 C HA 0.692 5.152 4.460 0.001 0.000 0.354 49 C C 0.637 175.687 174.990 0.099 0.000 1.218 49 C CA -0.730 58.363 59.018 0.125 0.000 2.154 49 C CB 1.565 29.410 27.740 0.174 0.000 2.391 49 C HN 0.594 nan 8.230 nan 0.000 0.540 50 E N 2.158 122.404 120.200 0.078 0.000 2.113 50 E HA 0.439 4.789 4.350 0.001 0.000 0.273 50 E C -0.939 175.657 176.600 -0.006 0.000 0.924 50 E CA -0.319 56.099 56.400 0.030 0.000 0.764 50 E CB 0.588 30.293 29.700 0.008 0.000 1.104 50 E HN 0.603 nan 8.360 nan 0.000 0.406 51 I N 6.301 126.869 120.570 -0.003 0.000 2.533 51 I HA 0.006 4.177 4.170 0.001 0.000 0.284 51 I C 1.156 177.228 176.117 -0.076 0.000 1.109 51 I CA 0.123 61.401 61.300 -0.038 0.000 1.412 51 I CB 0.765 38.757 38.000 -0.015 0.000 1.396 51 I HN 0.728 nan 8.210 nan 0.000 0.543 52 I N 5.394 125.875 120.570 -0.150 0.000 2.628 52 I HA 0.163 4.334 4.170 0.001 0.000 0.255 52 I C 0.896 177.000 176.117 -0.021 0.000 1.119 52 I CA 0.480 61.690 61.300 -0.150 0.000 1.448 52 I CB 0.095 37.840 38.000 -0.424 0.000 1.133 52 I HN 0.639 nan 8.210 nan 0.000 0.438 53 A N 0.865 123.695 122.820 0.016 0.000 2.547 53 A HA 0.714 5.035 4.320 0.001 0.000 0.297 53 A C -1.796 175.768 177.584 -0.033 0.000 1.056 53 A CA -0.319 51.728 52.037 0.018 0.000 0.688 53 A CB 1.796 20.830 19.000 0.056 0.000 1.282 53 A HN 0.068 nan 8.150 nan 0.000 0.400 54 L N 1.050 122.237 121.223 -0.061 0.000 2.439 54 L HA 0.696 5.036 4.340 0.001 0.000 0.270 54 L C -0.923 175.888 176.870 -0.099 0.000 0.972 54 L CA 0.097 54.884 54.840 -0.088 0.000 0.836 54 L CB 1.840 43.857 42.059 -0.070 0.000 1.255 54 L HN 0.742 nan 8.230 nan 0.000 0.404 55 E N 4.450 124.571 120.200 -0.132 0.000 2.185 55 E HA 0.511 4.861 4.350 0.001 0.000 0.261 55 E C -1.316 175.151 176.600 -0.220 0.000 0.879 55 E CA -0.737 55.580 56.400 -0.138 0.000 0.756 55 E CB 2.534 32.173 29.700 -0.102 0.000 1.152 55 E HN 0.372 nan 8.360 nan 0.000 0.416 56 V N 5.278 125.086 119.914 -0.176 0.000 2.275 56 V HA 0.275 4.396 4.120 0.001 0.000 0.272 56 V C -0.183 175.808 176.094 -0.172 0.000 1.028 56 V CA -0.450 61.740 62.300 -0.182 0.000 0.810 56 V CB 0.492 32.271 31.823 -0.074 0.000 1.043 56 V HN 0.673 nan 8.190 nan 0.000 0.453 57 M N 5.339 124.768 119.600 -0.285 0.000 2.573 57 M HA 0.476 4.957 4.480 0.001 0.000 0.309 57 M C -1.591 174.651 176.300 -0.096 0.000 1.202 57 M CA -2.711 52.473 55.300 -0.194 0.000 0.975 57 M CB 1.056 33.496 32.600 -0.268 0.000 1.600 57 M HN 0.068 nan 8.290 nan 0.000 0.479 58 P HA -0.176 nan 4.420 nan 0.000 0.216 58 P C 0.398 177.728 177.300 0.050 0.000 1.150 58 P CA 1.566 64.674 63.100 0.014 0.000 0.843 58 P CB 0.103 31.814 31.700 0.019 0.000 0.787 59 D N -2.764 117.687 120.400 0.086 0.000 2.395 59 D HA 0.001 4.641 4.640 0.001 0.000 0.213 59 D C 0.485 176.906 176.300 0.203 0.000 1.110 59 D CA 0.023 54.104 54.000 0.135 0.000 0.835 59 D CB -0.441 40.433 40.800 0.123 0.000 0.965 59 D HN 0.316 nan 8.370 nan 0.000 0.505 60 H N -1.855 117.199 119.070 -0.028 0.000 2.951 60 H HA 0.383 4.939 4.556 0.001 0.000 0.292 60 H C -1.894 173.300 175.328 -0.223 0.000 1.412 60 H CA -0.935 55.045 56.048 -0.114 0.000 1.206 60 H CB 0.029 29.715 29.762 -0.126 0.000 1.862 60 H HN -0.121 nan 8.280 nan 0.000 0.502 61 I N 1.670 121.884 120.570 -0.593 0.000 2.433 61 I HA 0.249 4.420 4.170 0.001 0.000 0.292 61 I C -0.441 175.374 176.117 -0.505 0.000 1.001 61 I CA -0.497 60.337 61.300 -0.776 0.000 1.119 61 I CB 1.981 39.172 38.000 -1.349 0.000 1.289 61 I HN 0.614 nan 8.210 nan 0.000 0.438 62 H N 6.885 125.716 119.070 -0.398 0.000 2.860 62 H HA 0.447 5.004 4.556 0.001 0.000 0.312 62 H C -1.690 173.577 175.328 -0.101 0.000 0.995 62 H CA -0.949 55.020 56.048 -0.133 0.000 1.311 62 H CB 1.525 31.298 29.762 0.017 0.000 1.478 62 H HN 0.419 nan 8.280 nan 0.000 0.508 63 L N 6.660 127.989 121.223 0.176 0.000 2.280 63 L HA 0.330 4.670 4.340 0.001 0.000 0.287 63 L C -1.855 175.208 176.870 0.321 0.000 1.023 63 L CA -0.572 54.325 54.840 0.096 0.000 0.819 63 L CB 0.636 42.670 42.059 -0.041 0.000 1.212 63 L HN 0.492 nan 8.230 nan 0.000 0.420 64 F N 6.444 126.370 119.950 -0.039 0.000 2.361 64 F HA 0.677 5.204 4.527 0.000 0.000 0.364 64 F C -0.990 174.790 175.800 -0.033 0.000 1.117 64 F CA -0.829 57.125 58.000 -0.077 0.000 1.071 64 F CB 1.393 40.264 39.000 -0.215 0.000 1.188 64 F HN 0.307 nan 8.300 nan 0.000 0.464 65 V N 7.189 127.037 119.914 -0.110 0.000 2.925 65 V HA 0.462 4.582 4.120 0.001 0.000 0.311 65 V C -1.405 174.635 176.094 -0.090 0.000 1.104 65 V CA -0.784 61.453 62.300 -0.104 0.000 0.954 65 V CB 2.110 33.995 31.823 0.103 0.000 1.022 65 V HN 0.780 nan 8.190 nan 0.000 0.427 66 N N 4.780 123.428 118.700 -0.088 0.000 2.422 66 N HA 0.456 5.197 4.740 0.001 0.000 0.266 66 N C -0.975 174.625 175.510 0.150 0.000 1.007 66 N CA -0.127 52.912 53.050 -0.019 0.000 0.941 66 N CB 1.167 39.609 38.487 -0.075 0.000 1.115 66 N HN 0.784 nan 8.380 nan 0.000 0.492 67 C N 3.331 122.788 119.300 0.261 0.000 2.779 67 C HA 0.600 5.061 4.460 0.001 0.000 0.314 67 C C -2.319 172.830 174.990 0.265 0.000 1.231 67 C CA -1.322 57.888 59.018 0.320 0.000 1.652 67 C CB 1.636 29.636 27.740 0.433 0.000 2.198 67 C HN 0.594 nan 8.230 nan 0.000 0.483 68 P HA 0.160 nan 4.420 nan 0.000 0.269 68 P C -1.789 175.391 177.300 -0.200 0.000 1.215 68 P CA -0.705 62.295 63.100 -0.166 0.000 0.780 68 P CB 0.304 31.945 31.700 -0.098 0.000 0.898 69 P HA -0.080 nan 4.420 nan 0.000 0.237 69 P C 0.818 177.987 177.300 -0.218 0.000 1.178 69 P CA 0.981 63.927 63.100 -0.256 0.000 0.766 69 P CB 0.094 31.601 31.700 -0.322 0.000 0.876 70 R N -1.509 118.768 120.500 -0.372 0.000 2.307 70 R HA 0.002 4.342 4.340 0.001 0.000 0.199 70 R C -0.037 175.980 176.300 -0.471 0.000 1.000 70 R CA 0.325 56.157 56.100 -0.447 0.000 1.023 70 R CB -0.733 29.210 30.300 -0.595 0.000 0.908 70 R HN 0.109 nan 8.270 nan 0.000 0.473 71 Y N 1.056 121.277 120.300 -0.133 0.000 2.330 71 Y HA 0.529 5.079 4.550 0.000 0.000 0.336 71 Y C 0.436 176.304 175.900 -0.053 0.000 1.036 71 Y CA -1.472 56.550 58.100 -0.130 0.000 1.125 71 Y CB 1.469 39.899 38.460 -0.049 0.000 1.194 71 Y HN 0.053 nan 8.280 nan 0.000 0.469 72 A N 5.023 127.924 122.820 0.134 0.000 2.340 72 A HA 0.418 4.738 4.320 0.001 0.000 0.268 72 A C -1.778 175.870 177.584 0.106 0.000 1.100 72 A CA -1.489 50.612 52.037 0.106 0.000 0.803 72 A CB 0.407 19.471 19.000 0.107 0.000 1.043 72 A HN 0.619 nan 8.150 nan 0.000 0.488 73 P HA -0.129 nan 4.420 nan 0.000 0.216 73 P C 1.603 179.014 177.300 0.185 0.000 1.150 73 P CA 1.904 65.032 63.100 0.046 0.000 0.843 73 P CB 0.221 31.919 31.700 -0.002 0.000 0.787 74 S N -1.993 113.816 115.700 0.180 0.000 2.383 74 S HA -0.176 4.294 4.470 0.001 0.000 0.227 74 S C 1.799 176.410 174.600 0.019 0.000 1.026 74 S CA 0.827 59.114 58.200 0.145 0.000 0.981 74 S CB -1.125 62.205 63.200 0.217 0.000 0.818 74 S HN 0.203 nan 8.310 nan 0.000 0.472 75 Y N 2.186 122.471 120.300 -0.026 0.000 2.181 75 Y HA -0.092 4.458 4.550 0.000 0.000 0.288 75 Y C 1.860 177.678 175.900 -0.136 0.000 1.146 75 Y CA 1.316 59.394 58.100 -0.037 0.000 1.164 75 Y CB -0.336 38.146 38.460 0.037 0.000 0.982 75 Y HN 0.133 nan 8.280 nan 0.000 0.515 76 L N -0.437 120.762 121.223 -0.040 0.000 2.017 76 L HA -0.219 4.121 4.340 0.001 0.000 0.208 76 L C 2.818 179.406 176.870 -0.469 0.000 1.073 76 L CA 1.210 55.880 54.840 -0.284 0.000 0.745 76 L CB -1.027 40.931 42.059 -0.169 0.000 0.894 76 L HN 0.322 nan 8.230 nan 0.000 0.432 77 A N 0.243 122.675 122.820 -0.647 0.000 1.883 77 A HA -0.227 4.093 4.320 0.001 0.000 0.217 77 A C 2.064 179.220 177.584 -0.713 0.000 1.186 77 A CA 2.035 53.530 52.037 -0.904 0.000 0.624 77 A CB -0.643 17.546 19.000 -1.351 0.000 0.822 77 A HN 0.463 nan 8.150 nan 0.000 0.444 78 N N -1.831 116.541 118.700 -0.548 0.000 2.309 78 N HA -0.135 4.606 4.740 0.001 0.000 0.182 78 N C 1.547 176.811 175.510 -0.411 0.000 1.018 78 N CA 1.374 54.169 53.050 -0.424 0.000 0.876 78 N CB -0.449 37.859 38.487 -0.298 0.000 0.972 78 N HN 0.710 nan 8.380 nan 0.000 0.434 79 Y N 0.239 120.183 120.300 -0.594 0.000 2.153 79 Y HA -0.130 4.420 4.550 0.001 0.000 0.289 79 Y C 1.928 177.525 175.900 -0.506 0.000 1.127 79 Y CA 1.311 59.045 58.100 -0.609 0.000 1.131 79 Y CB -0.230 37.745 38.460 -0.809 0.000 0.995 79 Y HN -0.157 nan 8.280 nan 0.000 0.505 80 F N 0.578 120.370 119.950 -0.264 0.000 2.102 80 F HA -0.214 4.314 4.527 0.000 0.000 0.298 80 F C 2.269 177.853 175.800 -0.361 0.000 1.105 80 F CA 1.809 59.645 58.000 -0.275 0.000 1.239 80 F CB -0.535 38.240 39.000 -0.375 0.000 0.991 80 F HN -0.081 nan 8.300 nan 0.000 0.474 81 K N -0.411 119.691 120.400 -0.495 0.000 2.025 81 K HA -0.054 4.266 4.320 0.001 0.000 0.207 81 K C 2.453 179.026 176.600 -0.046 0.000 1.049 81 K CA 1.191 57.111 56.287 -0.612 0.000 0.933 81 K CB -0.961 30.924 32.500 -1.025 0.000 0.714 81 K HN 0.335 nan 8.250 nan 0.000 0.438 82 G N 1.708 110.411 108.800 -0.161 0.000 2.421 82 G HA2 -0.290 3.670 3.960 0.001 0.000 0.216 82 G HA3 -0.290 3.670 3.960 0.001 0.000 0.216 82 G C 1.514 176.356 174.900 -0.096 0.000 1.171 82 G CA 0.900 45.934 45.100 -0.111 0.000 0.775 82 G HN 0.209 nan 8.290 nan 0.000 0.543 83 K N 0.767 121.064 120.400 -0.172 0.000 2.103 83 K HA -0.065 4.256 4.320 0.001 0.000 0.204 83 K C 2.874 179.482 176.600 0.013 0.000 1.052 83 K CA 1.490 57.693 56.287 -0.139 0.000 0.945 83 K CB -0.130 32.228 32.500 -0.235 0.000 0.722 83 K HN 0.416 nan 8.250 nan 0.000 0.443 84 S N 0.290 116.063 115.700 0.121 0.000 2.368 84 S HA -0.100 4.371 4.470 0.001 0.000 0.224 84 S C 2.209 176.959 174.600 0.250 0.000 1.029 84 S CA 0.875 59.218 58.200 0.238 0.000 0.988 84 S CB -0.387 63.063 63.200 0.418 0.000 0.838 84 S HN 0.347 nan 8.310 nan 0.000 0.462 85 A N 3.030 126.014 122.820 0.273 0.000 1.902 85 A HA -0.083 4.237 4.320 0.001 0.000 0.217 85 A C 2.345 179.928 177.584 -0.002 0.000 1.181 85 A CA 1.549 53.596 52.037 0.017 0.000 0.623 85 A CB -0.852 18.105 19.000 -0.073 0.000 0.818 85 A HN 0.533 nan 8.150 nan 0.000 0.443 86 R N 0.075 120.584 120.500 0.014 0.000 2.083 86 R HA -0.109 4.231 4.340 0.001 0.000 0.237 86 R C 1.961 178.280 176.300 0.032 0.000 1.137 86 R CA 1.906 58.004 56.100 -0.002 0.000 0.951 86 R CB -0.601 29.682 30.300 -0.028 0.000 0.851 86 R HN 0.547 nan 8.270 nan 0.000 0.434 87 L N 0.362 121.630 121.223 0.075 0.000 2.056 87 L HA -0.134 4.206 4.340 0.001 0.000 0.207 87 L C 2.616 179.642 176.870 0.259 0.000 1.078 87 L CA 1.078 56.008 54.840 0.149 0.000 0.749 87 L CB -0.338 41.812 42.059 0.151 0.000 0.901 87 L HN 0.184 nan 8.230 nan 0.000 0.433 88 I N -0.272 120.459 120.570 0.268 0.000 2.202 88 I HA -0.301 3.870 4.170 0.001 0.000 0.242 88 I C 2.398 178.639 176.117 0.207 0.000 1.091 88 I CA 1.325 62.840 61.300 0.357 0.000 1.368 88 I CB -0.210 37.953 38.000 0.272 0.000 1.058 88 I HN 0.208 nan 8.210 nan 0.000 0.410 89 L N 0.599 121.869 121.223 0.079 0.000 2.141 89 L HA -0.196 4.144 4.340 0.001 0.000 0.209 89 L C 2.606 179.479 176.870 0.005 0.000 1.094 89 L CA 1.230 56.090 54.840 0.033 0.000 0.763 89 L CB -0.545 41.501 42.059 -0.021 0.000 0.908 89 L HN 0.249 nan 8.230 nan 0.000 0.437 90 K N 0.969 121.362 120.400 -0.012 0.000 2.148 90 K HA -0.233 4.088 4.320 0.001 0.000 0.204 90 K C 2.184 178.698 176.600 -0.143 0.000 1.050 90 K CA 1.419 57.674 56.287 -0.054 0.000 0.942 90 K CB 0.143 32.622 32.500 -0.034 0.000 0.724 90 K HN 0.083 nan 8.250 nan 0.000 0.446 91 K N -0.387 119.865 120.400 -0.246 0.000 2.116 91 K HA -0.013 4.308 4.320 0.001 0.000 0.203 91 K C -0.313 175.838 176.600 -0.748 0.000 1.052 91 K CA 0.724 56.634 56.287 -0.628 0.000 0.952 91 K CB 0.173 31.989 32.500 -1.140 0.000 0.729 91 K HN -0.009 nan 8.250 nan 0.000 0.446 92 F N 1.093 120.989 119.950 -0.090 0.000 2.311 92 F HA 0.319 4.846 4.527 0.000 0.000 0.371 92 F C -1.929 173.841 175.800 -0.050 0.000 1.083 92 F CA -2.588 55.370 58.000 -0.069 0.000 1.113 92 F CB 1.681 40.649 39.000 -0.052 0.000 1.349 92 F HN -0.030 nan 8.300 nan 0.000 0.470 93 P HA -0.258 nan 4.420 nan 0.000 0.216 93 P C 1.470 178.800 177.300 0.051 0.000 1.153 93 P CA 1.521 64.644 63.100 0.039 0.000 0.858 93 P CB 0.018 31.727 31.700 0.015 0.000 0.789 94 Q N -1.251 118.591 119.800 0.070 0.000 2.576 94 Q HA -0.111 4.229 4.340 0.001 0.000 0.218 94 Q C 1.123 177.142 176.000 0.031 0.000 0.983 94 Q CA 0.903 56.732 55.803 0.042 0.000 0.920 94 Q CB -0.724 28.035 28.738 0.035 0.000 0.973 94 Q HN 0.302 nan 8.270 nan 0.000 0.528 95 L N -0.141 121.110 121.223 0.046 0.000 2.578 95 L HA 0.138 4.479 4.340 0.001 0.000 0.193 95 L C 0.935 177.811 176.870 0.011 0.000 1.422 95 L CA -0.654 54.198 54.840 0.021 0.000 2.947 95 L CB -0.371 41.703 42.059 0.026 0.000 2.780 95 L HN 0.088 nan 8.230 nan 0.000 1.031 96 N N 0.658 119.360 118.700 0.003 0.000 2.661 96 N HA -0.196 4.545 4.740 0.001 0.000 0.249 96 N C -0.015 175.492 175.510 -0.005 0.000 1.142 96 N CA 0.972 54.019 53.050 -0.005 0.000 0.727 96 N CB -0.519 37.969 38.487 0.001 0.000 1.099 96 N HN 0.410 nan 8.380 nan 0.000 0.558 97 K N 0.259 120.657 120.400 -0.004 0.000 2.811 97 K HA 0.385 4.706 4.320 0.001 0.000 0.217 97 K C 1.013 177.618 176.600 0.008 0.000 1.115 97 K CA 0.376 56.666 56.287 0.004 0.000 1.179 97 K CB 0.361 32.867 32.500 0.011 0.000 0.994 97 K HN 0.424 nan 8.250 nan 0.000 0.464 98 G N 0.939 109.739 108.800 0.001 0.000 2.352 98 G HA2 -0.159 3.801 3.960 0.001 0.000 0.324 98 G HA3 -0.159 3.801 3.960 0.001 0.000 0.324 98 G C -1.447 173.443 174.900 -0.017 0.000 1.249 98 G CA -1.055 44.048 45.100 0.005 0.000 1.053 98 G HN 0.006 nan 8.290 nan 0.000 0.492 99 K N 0.218 120.612 120.400 -0.011 0.000 2.270 99 K HA 0.377 4.697 4.320 0.001 0.000 0.276 99 K C 1.237 177.778 176.600 -0.099 0.000 1.023 99 K CA -0.487 55.776 56.287 -0.041 0.000 0.955 99 K CB 1.724 34.225 32.500 0.001 0.000 0.975 99 K HN 0.498 nan 8.250 nan 0.000 0.471 100 L N 2.025 123.108 121.223 -0.232 0.000 2.127 100 L HA 0.094 4.434 4.340 0.001 0.000 0.203 100 L C 0.082 176.733 176.870 -0.365 0.000 1.080 100 L CA 1.314 55.889 54.840 -0.441 0.000 0.768 100 L CB 0.006 41.569 42.059 -0.827 0.000 0.924 100 L HN 0.563 nan 8.230 nan 0.000 0.444 101 W N -0.550 120.778 121.300 0.048 0.000 2.594 101 W HA 0.528 5.189 4.660 0.000 0.000 0.365 101 W C 0.721 177.252 176.519 0.020 0.000 1.196 101 W CA -0.523 56.863 57.345 0.067 0.000 1.258 101 W CB 0.197 29.672 29.460 0.025 0.000 1.405 101 W HN -0.050 nan 8.180 nan 0.000 0.640 102 T N -1.700 113.047 114.554 0.323 0.000 2.849 102 T HA 0.299 4.649 4.350 0.001 0.000 0.276 102 T C 0.596 175.396 174.700 0.167 0.000 0.971 102 T CA -0.686 61.513 62.100 0.164 0.000 0.949 102 T CB 1.362 70.308 68.868 0.129 0.000 1.093 102 T HN 0.566 nan 8.240 nan 0.000 0.545 103 R N -0.317 120.254 120.500 0.119 0.000 2.334 103 R HA 0.250 4.590 4.340 0.001 0.000 0.220 103 R C 0.590 176.967 176.300 0.128 0.000 0.917 103 R CA -0.175 55.990 56.100 0.109 0.000 1.073 103 R CB -0.120 30.227 30.300 0.079 0.000 1.056 103 R HN 0.624 nan 8.270 nan 0.000 0.506 104 S N -0.399 115.385 115.700 0.140 0.000 2.638 104 S HA 0.484 4.954 4.470 0.001 0.000 0.298 104 S C -1.194 173.554 174.600 0.246 0.000 1.111 104 S CA -0.689 57.585 58.200 0.124 0.000 1.027 104 S CB 0.868 64.118 63.200 0.083 0.000 1.064 104 S HN 0.281 nan 8.310 nan 0.000 0.525 105 Y N 0.686 121.075 120.300 0.147 0.000 2.624 105 Y HA 0.744 5.294 4.550 0.001 0.000 0.334 105 Y C -1.826 174.245 175.900 0.286 0.000 1.155 105 Y CA -1.653 56.593 58.100 0.243 0.000 1.046 105 Y CB 0.590 39.160 38.460 0.184 0.000 1.316 105 Y HN 0.582 nan 8.280 nan 0.000 0.457 106 F N 3.096 123.236 119.950 0.317 0.000 2.495 106 F HA 0.790 5.317 4.527 0.000 0.000 0.327 106 F C -1.743 174.248 175.800 0.319 0.000 1.103 106 F CA -1.260 56.838 58.000 0.162 0.000 0.949 106 F CB 1.734 40.781 39.000 0.078 0.000 1.142 106 F HN 0.673 nan 8.300 nan 0.000 0.457 107 V N 5.455 125.210 119.914 -0.265 0.000 2.760 107 V HA 0.925 5.045 4.120 0.001 0.000 0.309 107 V C -1.631 174.194 176.094 -0.447 0.000 1.077 107 V CA -0.221 61.978 62.300 -0.170 0.000 0.910 107 V CB 1.578 33.423 31.823 0.035 0.000 1.008 107 V HN 1.250 nan 8.190 nan 0.000 0.424 108 A N 3.847 126.586 122.820 -0.135 0.000 2.408 108 A HA 0.790 5.111 4.320 0.001 0.000 0.295 108 A C -0.141 177.543 177.584 0.168 0.000 1.040 108 A CA -0.086 51.941 52.037 -0.017 0.000 0.707 108 A CB 1.590 20.649 19.000 0.098 0.000 1.235 108 A HN 1.295 nan 8.150 nan 0.000 0.418 109 T N 0.118 114.744 114.554 0.120 0.000 2.898 109 T HA 0.639 4.989 4.350 0.001 0.000 0.301 109 T C 0.265 175.024 174.700 0.098 0.000 1.049 109 T CA 0.250 62.384 62.100 0.057 0.000 1.095 109 T CB 1.297 70.171 68.868 0.010 0.000 0.976 109 T HN 1.939 nan 8.240 nan 0.000 0.539 110 A N 0.574 123.424 122.820 0.051 0.000 2.449 110 A HA 0.969 5.289 4.320 0.001 0.000 0.302 110 A C 0.143 177.761 177.584 0.058 0.000 1.048 110 A CA -0.296 51.820 52.037 0.132 0.000 0.708 110 A CB 1.536 20.705 19.000 0.282 0.000 1.274 110 A HN 1.931 nan 8.150 nan 0.000 0.410 111 G N 0.332 109.172 108.800 0.066 0.000 2.337 111 G HA2 0.392 4.352 3.960 0.001 0.000 0.310 111 G HA3 0.392 4.352 3.960 0.001 0.000 0.310 111 G C -1.607 173.309 174.900 0.027 0.000 1.534 111 G CA -0.829 44.291 45.100 0.034 0.000 0.982 111 G HN 0.896 nan 8.290 nan 0.000 0.672 112 N N 0.082 118.794 118.700 0.020 0.000 2.725 112 N HA 0.399 5.139 4.740 0.001 0.000 0.248 112 N C -0.291 175.225 175.510 0.010 0.000 1.402 112 N CA -0.601 52.459 53.050 0.017 0.000 0.766 112 N CB 2.001 40.501 38.487 0.022 0.000 1.223 112 N HN 0.530 nan 8.380 nan 0.000 0.515 113 V N 1.288 121.204 119.914 0.004 0.000 2.493 113 V HA 0.080 4.201 4.120 0.001 0.000 0.292 113 V C 0.939 177.038 176.094 0.008 0.000 1.016 113 V CA -0.266 62.035 62.300 0.001 0.000 1.097 113 V CB 0.175 31.995 31.823 -0.005 0.000 0.947 113 V HN 0.621 nan 8.190 nan 0.000 0.479 114 S N 3.165 118.871 115.700 0.010 0.000 2.601 114 S HA 0.203 4.674 4.470 0.001 0.000 0.271 114 S C 1.326 175.938 174.600 0.021 0.000 1.305 114 S CA -0.049 58.160 58.200 0.015 0.000 1.022 114 S CB 1.448 64.657 63.200 0.015 0.000 0.940 114 S HN 1.045 nan 8.310 nan 0.000 0.525 115 S N 1.144 116.858 115.700 0.023 0.000 2.447 115 S HA -0.112 4.358 4.470 0.001 0.000 0.233 115 S C 1.120 175.742 174.600 0.036 0.000 1.006 115 S CA 0.885 59.102 58.200 0.029 0.000 0.957 115 S CB -0.640 62.576 63.200 0.026 0.000 0.773 115 S HN 0.785 nan 8.310 nan 0.000 0.507 116 E N 1.535 121.754 120.200 0.031 0.000 2.107 116 E HA 0.043 4.394 4.350 0.001 0.000 0.191 116 E C 2.103 178.730 176.600 0.045 0.000 0.982 116 E CA 0.804 57.225 56.400 0.034 0.000 0.809 116 E CB -0.762 28.953 29.700 0.025 0.000 0.756 116 E HN 0.390 nan 8.360 nan 0.000 0.459 117 V N 1.067 121.006 119.914 0.041 0.000 2.427 117 V HA -0.202 3.918 4.120 0.001 0.000 0.248 117 V C 2.016 178.160 176.094 0.083 0.000 1.051 117 V CA 1.146 63.476 62.300 0.050 0.000 1.048 117 V CB -0.305 31.534 31.823 0.026 0.000 0.666 117 V HN 0.278 nan 8.190 nan 0.000 0.456 118 I N -0.208 120.407 120.570 0.074 0.000 2.202 118 I HA -0.206 3.965 4.170 0.001 0.000 0.242 118 I C 2.445 178.652 176.117 0.150 0.000 1.091 118 I CA 1.609 62.974 61.300 0.108 0.000 1.368 118 I CB -0.936 37.108 38.000 0.074 0.000 1.058 118 I HN 0.299 nan 8.210 nan 0.000 0.410 119 K N 1.182 121.644 120.400 0.104 0.000 2.063 119 K HA -0.245 4.075 4.320 0.001 0.000 0.208 119 K C 2.154 178.815 176.600 0.101 0.000 1.048 119 K CA 1.813 58.157 56.287 0.094 0.000 0.928 119 K CB -0.143 32.394 32.500 0.061 0.000 0.713 119 K HN 0.196 nan 8.250 nan 0.000 0.442 120 K N -0.334 120.123 120.400 0.096 0.000 2.057 120 K HA -0.233 4.087 4.320 0.001 0.000 0.207 120 K C 2.159 178.820 176.600 0.102 0.000 1.049 120 K CA 1.546 57.884 56.287 0.084 0.000 0.931 120 K CB -0.333 32.210 32.500 0.072 0.000 0.714 120 K HN 0.198 nan 8.250 nan 0.000 0.440 121 Y N 1.534 121.856 120.300 0.037 0.000 2.181 121 Y HA -0.158 4.393 4.550 0.000 0.000 0.288 121 Y C 1.746 177.679 175.900 0.054 0.000 1.146 121 Y CA 1.656 59.776 58.100 0.034 0.000 1.164 121 Y CB -0.098 38.377 38.460 0.025 0.000 0.982 121 Y HN 0.025 nan 8.280 nan 0.000 0.515 122 I N 0.303 120.908 120.570 0.058 0.000 2.179 122 I HA -0.294 3.876 4.170 0.001 0.000 0.242 122 I C 2.251 178.429 176.117 0.100 0.000 1.088 122 I CA 1.843 63.179 61.300 0.059 0.000 1.357 122 I CB -0.469 37.654 38.000 0.205 0.000 1.051 122 I HN 0.279 nan 8.210 nan 0.000 0.409 123 E N 0.707 120.963 120.200 0.093 0.000 2.110 123 E HA -0.241 4.109 4.350 0.001 0.000 0.193 123 E C 2.070 178.702 176.600 0.054 0.000 0.988 123 E CA 1.262 57.723 56.400 0.101 0.000 0.804 123 E CB -0.108 29.626 29.700 0.058 0.000 0.745 123 E HN 0.559 nan 8.360 nan 0.000 0.458 124 E N 0.549 120.724 120.200 -0.042 0.000 2.072 124 E HA -0.181 4.169 4.350 0.001 0.000 0.191 124 E C 2.216 178.726 176.600 -0.150 0.000 0.985 124 E CA 0.682 57.031 56.400 -0.085 0.000 0.801 124 E CB 0.035 29.672 29.700 -0.104 0.000 0.750 124 E HN 0.156 nan 8.360 nan 0.000 0.452 125 Q N -0.253 119.361 119.800 -0.311 0.000 2.124 125 Q HA -0.159 4.181 4.340 0.001 0.000 0.202 125 Q C 1.799 177.626 176.000 -0.289 0.000 0.977 125 Q CA 1.273 56.848 55.803 -0.381 0.000 0.850 125 Q CB -0.429 27.952 28.738 -0.594 0.000 0.901 125 Q HN 0.463 nan 8.270 nan 0.000 0.429 126 W N 0.949 122.175 121.300 -0.124 0.000 2.388 126 W HA -0.036 4.624 4.660 0.000 0.000 0.294 126 W C 2.574 179.059 176.519 -0.058 0.000 1.212 126 W CA 0.779 58.080 57.345 -0.073 0.000 1.271 126 W CB -0.105 29.320 29.460 -0.057 0.000 1.126 126 W HN 0.121 nan 8.180 nan 0.000 0.535 127 R N 1.230 121.818 120.500 0.147 0.000 2.081 127 R HA -0.188 4.152 4.340 0.001 0.000 0.235 127 R C 2.197 178.517 176.300 0.033 0.000 1.131 127 R CA 1.776 57.923 56.100 0.079 0.000 0.960 127 R CB -0.334 29.991 30.300 0.041 0.000 0.856 127 R HN 0.089 nan 8.270 nan 0.000 0.436 128 K N 0.052 120.444 120.400 -0.013 0.000 2.007 128 K HA -0.117 4.204 4.320 0.001 0.000 0.206 128 K C 1.649 178.225 176.600 -0.040 0.000 1.047 128 K CA 1.381 57.646 56.287 -0.036 0.000 0.937 128 K CB 0.130 32.588 32.500 -0.070 0.000 0.718 128 K HN 0.115 nan 8.250 nan 0.000 0.438 129 E N 0.098 120.250 120.200 -0.080 0.000 2.158 129 E HA 0.037 4.388 4.350 0.001 0.000 0.191 129 E C 0.882 177.473 176.600 -0.014 0.000 0.982 129 E CA 0.902 57.246 56.400 -0.094 0.000 0.823 129 E CB 0.065 29.624 29.700 -0.236 0.000 0.766 129 E HN 0.535 nan 8.360 nan 0.000 0.468 130 G N 1.225 110.067 108.800 0.070 0.000 2.707 130 G HA2 -0.183 3.777 3.960 0.001 0.000 0.686 130 G HA3 -0.183 3.777 3.960 0.001 0.000 0.686 130 G C -0.737 174.321 174.900 0.263 0.000 1.315 130 G CA -0.325 44.856 45.100 0.135 0.000 0.832 130 G HN 0.115 nan 8.290 nan 0.000 0.573 131 E N 0.000 120.340 120.200 0.234 0.000 2.725 131 E HA 0.000 4.350 4.350 0.001 0.000 0.291 131 E CA 0.000 56.559 56.400 0.265 0.000 0.976 131 E CB 0.000 29.776 29.700 0.127 0.000 0.812 131 E HN 0.000 nan 8.360 nan 0.000 0.440