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 3ejf_1_A DATA FIRST_RESID 6 DATA SEQUENCE KPKFLEYKTC VGDLTVVIAK ALDEFKEFCI VNAANEHMTH GSGVAKAIAD DATA SEQUENCE FCGLDFVEYC EDYVKKHGPQ QRLVTPSFVK GIQCVNNVVG PRHGDNNLHE DATA SEQUENCE KLVAAYKNVL VDGVVNYVVP VLSLGIFGVD FKMSIDAMRE AFEGCTIRVL DATA SEQUENCE LFSLSQEHID YFDVTC 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.551 176.600 -0.082 0.000 0.988 6 K CA 0.000 56.237 56.287 -0.084 0.000 0.838 6 K CB 0.000 32.450 32.500 -0.084 0.000 1.064 7 P HA 0.201 nan 4.420 nan 0.000 0.274 7 P C -0.308 176.919 177.300 -0.123 0.000 1.256 7 P CA -0.416 62.644 63.100 -0.066 0.000 0.795 7 P CB 0.848 32.526 31.700 -0.037 0.000 1.038 8 K N -0.493 119.822 120.400 -0.141 0.000 2.217 8 K HA 0.065 4.322 4.320 -0.107 0.000 0.202 8 K C 0.156 176.290 176.600 -0.776 0.000 1.051 8 K CA 1.177 57.229 56.287 -0.391 0.000 0.952 8 K CB -0.166 32.162 32.500 -0.285 0.000 0.736 8 K HN 0.372 nan 8.250 nan 0.000 0.453 9 F N -0.798 119.144 119.950 -0.012 0.000 2.662 9 F HA 0.215 4.677 4.527 -0.107 0.000 0.312 9 F C -0.539 175.241 175.800 -0.034 0.000 1.113 9 F CA -1.603 56.389 58.000 -0.013 0.000 0.951 9 F CB 0.579 39.581 39.000 0.005 0.000 1.344 9 F HN -0.307 nan 8.300 nan 0.000 0.462 10 L N 2.128 123.447 121.223 0.159 0.000 2.615 10 L HA 0.059 4.335 4.340 -0.107 0.000 0.284 10 L C -0.414 176.451 176.870 -0.008 0.000 1.237 10 L CA 0.782 55.618 54.840 -0.006 0.000 0.905 10 L CB -0.212 41.836 42.059 -0.020 0.000 1.149 10 L HN 0.576 nan 8.230 nan 0.000 0.499 11 E N 4.385 124.523 120.200 -0.103 0.000 2.234 11 E HA 0.346 4.633 4.350 -0.107 0.000 0.266 11 E C -1.609 174.947 176.600 -0.075 0.000 0.877 11 E CA -0.616 55.783 56.400 -0.001 0.000 0.758 11 E CB 1.531 31.270 29.700 0.065 0.000 1.170 11 E HN 0.468 nan 8.360 nan 0.000 0.415 12 Y N 1.264 121.676 120.300 0.187 0.000 2.409 12 Y HA 0.427 4.915 4.550 -0.104 0.000 0.339 12 Y C 0.200 176.179 175.900 0.132 0.000 1.033 12 Y CA -0.630 57.578 58.100 0.180 0.000 1.094 12 Y CB 1.668 40.315 38.460 0.311 0.000 1.210 12 Y HN 0.231 nan 8.280 nan 0.000 0.456 13 K N 0.614 121.161 120.400 0.245 0.000 2.350 13 K HA 0.760 5.016 4.320 -0.107 0.000 0.241 13 K C -0.888 175.709 176.600 -0.005 0.000 0.994 13 K CA -1.034 55.310 56.287 0.094 0.000 0.839 13 K CB 2.181 34.677 32.500 -0.008 0.000 1.244 13 K HN 0.711 nan 8.250 nan 0.000 0.443 14 T N -2.803 111.729 114.554 -0.036 0.000 2.906 14 T HA 0.602 4.889 4.350 -0.107 0.000 0.295 14 T C -1.120 173.560 174.700 -0.033 0.000 1.075 14 T CA -0.809 61.251 62.100 -0.066 0.000 1.005 14 T CB 1.424 70.246 68.868 -0.078 0.000 1.136 14 T HN 0.701 nan 8.240 nan 0.000 0.498 15 C N 2.189 121.490 119.300 0.002 0.000 2.752 15 C HA 0.691 5.088 4.460 -0.107 0.000 0.360 15 C C -1.219 173.802 174.990 0.051 0.000 1.081 15 C CA -0.314 58.706 59.018 0.003 0.000 1.272 15 C CB 0.447 28.160 27.740 -0.044 0.000 1.754 15 C HN 0.933 nan 8.230 nan 0.000 0.483 16 V N 6.134 126.061 119.914 0.022 0.000 2.334 16 V HA 0.927 4.984 4.120 -0.107 0.000 0.281 16 V C 0.735 176.837 176.094 0.013 0.000 1.016 16 V CA 0.936 63.250 62.300 0.024 0.000 0.832 16 V CB 0.762 32.584 31.823 -0.003 0.000 0.999 16 V HN 1.375 nan 8.190 nan 0.000 0.439 17 G N 3.318 112.138 108.800 0.033 0.000 2.316 17 G HA2 0.330 4.226 3.960 -0.107 0.000 0.296 17 G HA3 0.330 4.226 3.960 -0.107 0.000 0.296 17 G C -1.456 173.461 174.900 0.028 0.000 1.399 17 G CA -0.860 44.248 45.100 0.013 0.000 0.833 17 G HN 0.625 nan 8.290 nan 0.000 0.565 18 D N -0.915 119.490 120.400 0.010 0.000 2.443 18 D HA 0.143 4.719 4.640 -0.107 0.000 0.234 18 D C 1.868 178.141 176.300 -0.046 0.000 1.172 18 D CA -0.205 53.801 54.000 0.011 0.000 0.878 18 D CB 0.881 41.690 40.800 0.014 0.000 1.204 18 D HN 0.368 nan 8.370 nan 0.000 0.453 19 L N 2.790 123.979 121.223 -0.057 0.000 2.129 19 L HA -0.188 4.088 4.340 -0.107 0.000 0.212 19 L C 2.309 179.021 176.870 -0.263 0.000 1.087 19 L CA 2.561 57.271 54.840 -0.217 0.000 0.757 19 L CB -1.119 40.840 42.059 -0.167 0.000 0.896 19 L HN 0.819 nan 8.230 nan 0.000 0.434 20 T N -4.679 109.822 114.554 -0.087 0.000 2.788 20 T HA -0.152 4.134 4.350 -0.107 0.000 0.268 20 T C 1.809 176.467 174.700 -0.070 0.000 1.044 20 T CA 1.463 63.562 62.100 -0.003 0.000 1.139 20 T CB -1.045 67.893 68.868 0.118 0.000 0.867 20 T HN 0.175 nan 8.240 nan 0.000 0.454 21 V N 1.401 121.262 119.914 -0.089 0.000 2.307 21 V HA -0.111 3.945 4.120 -0.107 0.000 0.245 21 V C 2.955 178.942 176.094 -0.178 0.000 1.045 21 V CA 1.293 63.532 62.300 -0.101 0.000 1.024 21 V CB -0.847 30.933 31.823 -0.073 0.000 0.651 21 V HN 0.378 nan 8.190 nan 0.000 0.449 22 V N 0.142 119.901 119.914 -0.257 0.000 2.287 22 V HA -0.292 3.764 4.120 -0.107 0.000 0.248 22 V C 2.229 178.067 176.094 -0.428 0.000 1.053 22 V CA 2.383 64.453 62.300 -0.384 0.000 1.027 22 V CB -0.557 30.880 31.823 -0.643 0.000 0.646 22 V HN 0.440 nan 8.190 nan 0.000 0.447 23 I N 0.221 120.536 120.570 -0.425 0.000 2.252 23 I HA -0.194 3.912 4.170 -0.107 0.000 0.245 23 I C 2.677 178.677 176.117 -0.196 0.000 1.102 23 I CA 1.299 62.383 61.300 -0.359 0.000 1.385 23 I CB -0.612 37.064 38.000 -0.541 0.000 1.064 23 I HN 0.295 nan 8.210 nan 0.000 0.414 24 A N 0.890 123.627 122.820 -0.138 0.000 1.908 24 A HA -0.277 3.979 4.320 -0.107 0.000 0.218 24 A C 2.403 179.903 177.584 -0.140 0.000 1.181 24 A CA 1.993 53.984 52.037 -0.076 0.000 0.627 24 A CB -0.531 18.441 19.000 -0.047 0.000 0.818 24 A HN 0.357 nan 8.150 nan 0.000 0.445 25 K N -0.431 119.841 120.400 -0.214 0.000 2.025 25 K HA -0.066 4.190 4.320 -0.107 0.000 0.207 25 K C 2.184 178.544 176.600 -0.401 0.000 1.049 25 K CA 1.202 57.328 56.287 -0.267 0.000 0.933 25 K CB -0.334 32.001 32.500 -0.275 0.000 0.714 25 K HN 0.358 nan 8.250 nan 0.000 0.438 26 A N 1.344 123.834 122.820 -0.550 0.000 1.902 26 A HA -0.117 4.139 4.320 -0.107 0.000 0.217 26 A C 2.131 179.459 177.584 -0.427 0.000 1.181 26 A CA 1.239 52.767 52.037 -0.849 0.000 0.623 26 A CB -0.619 17.472 19.000 -1.514 0.000 0.818 26 A HN 0.320 nan 8.150 nan 0.000 0.443 27 L N -0.656 120.492 121.223 -0.124 0.000 2.042 27 L HA -0.228 4.048 4.340 -0.107 0.000 0.210 27 L C 2.411 179.304 176.870 0.039 0.000 1.076 27 L CA 1.938 56.864 54.840 0.143 0.000 0.749 27 L CB -0.508 41.644 42.059 0.154 0.000 0.893 27 L HN 0.506 nan 8.230 nan 0.000 0.432 28 D N -0.345 120.024 120.400 -0.053 0.000 2.117 28 D HA -0.179 4.397 4.640 -0.107 0.000 0.198 28 D C 2.016 178.280 176.300 -0.060 0.000 0.982 28 D CA 1.289 55.260 54.000 -0.050 0.000 0.828 28 D CB 0.227 40.983 40.800 -0.073 0.000 0.967 28 D HN 0.318 nan 8.370 nan 0.000 0.464 29 E N -1.626 118.480 120.200 -0.156 0.000 2.251 29 E HA 0.018 4.304 4.350 -0.107 0.000 0.194 29 E C 1.230 177.825 176.600 -0.009 0.000 0.964 29 E CA 0.196 56.496 56.400 -0.168 0.000 0.868 29 E CB 0.197 29.690 29.700 -0.344 0.000 0.828 29 E HN 0.314 nan 8.360 nan 0.000 0.481 30 F N 0.514 120.429 119.950 -0.059 0.000 2.559 30 F HA 0.167 4.629 4.527 -0.108 0.000 0.286 30 F C 1.236 177.067 175.800 0.051 0.000 1.108 30 F CA 0.246 58.238 58.000 -0.013 0.000 1.436 30 F CB 0.459 39.442 39.000 -0.029 0.000 1.130 30 F HN -0.230 nan 8.300 nan 0.000 0.584 31 K N 0.042 120.607 120.400 0.274 0.000 4.998 31 K HA -0.274 3.983 4.320 -0.107 0.000 0.444 31 K C 0.250 176.978 176.600 0.213 0.000 0.393 31 K CA 1.960 58.360 56.287 0.189 0.000 1.908 31 K CB -1.480 31.082 32.500 0.105 0.000 0.757 31 K HN 0.594 nan 8.250 nan 0.000 0.588 32 E N 0.568 120.901 120.200 0.221 0.000 2.314 32 E HA 0.692 4.978 4.350 -0.107 0.000 0.272 32 E C -0.398 176.290 176.600 0.146 0.000 0.884 32 E CA -1.041 55.405 56.400 0.077 0.000 0.753 32 E CB 1.811 31.480 29.700 -0.052 0.000 1.213 32 E HN 0.169 nan 8.360 nan 0.000 0.432 33 F N -0.582 119.303 119.950 -0.109 0.000 2.770 33 F HA 0.552 5.015 4.527 -0.107 0.000 0.313 33 F C -1.355 174.327 175.800 -0.196 0.000 1.154 33 F CA -1.552 56.333 58.000 -0.191 0.000 0.923 33 F CB 0.784 39.772 39.000 -0.020 0.000 1.301 33 F HN 0.672 nan 8.300 nan 0.000 0.449 34 C N 3.117 122.327 119.300 -0.150 0.000 2.350 34 C HA 0.774 5.170 4.460 -0.107 0.000 0.348 34 C C 0.096 175.197 174.990 0.184 0.000 1.260 34 C CA -0.657 58.294 59.018 -0.112 0.000 1.966 34 C CB -0.050 27.579 27.740 -0.184 0.000 2.380 34 C HN 0.877 nan 8.230 nan 0.000 0.535 35 I N 6.480 127.130 120.570 0.134 0.000 2.353 35 I HA 0.471 4.577 4.170 -0.107 0.000 0.293 35 I C -0.351 175.875 176.117 0.181 0.000 0.992 35 I CA -0.200 61.226 61.300 0.210 0.000 1.268 35 I CB 1.311 39.382 38.000 0.118 0.000 1.387 35 I HN 0.557 nan 8.210 nan 0.000 0.478 36 V N 7.217 127.288 119.914 0.262 0.000 2.465 36 V HA 0.280 4.336 4.120 -0.107 0.000 0.279 36 V C 0.015 176.231 176.094 0.204 0.000 1.045 36 V CA -0.492 61.947 62.300 0.231 0.000 0.938 36 V CB 1.331 33.310 31.823 0.260 0.000 0.986 36 V HN 0.722 nan 8.190 nan 0.000 0.467 37 N N 3.403 122.199 118.700 0.160 0.000 2.399 37 N HA 0.535 5.211 4.740 -0.107 0.000 0.295 37 N C -0.254 175.335 175.510 0.132 0.000 1.048 37 N CA -0.443 52.698 53.050 0.153 0.000 0.886 37 N CB 1.833 40.415 38.487 0.158 0.000 1.185 37 N HN 0.777 nan 8.380 nan 0.000 0.487 38 A N 2.494 125.383 122.820 0.115 0.000 2.807 38 A HA 0.633 4.889 4.320 -0.107 0.000 0.307 38 A C 0.268 177.925 177.584 0.122 0.000 1.532 38 A CA -0.446 51.637 52.037 0.076 0.000 1.215 38 A CB -0.999 18.026 19.000 0.042 0.000 1.127 38 A HN 0.765 nan 8.150 nan 0.000 0.543 39 A N 2.869 125.769 122.820 0.135 0.000 2.242 39 A HA 0.694 4.950 4.320 -0.107 0.000 0.304 39 A C 0.307 177.965 177.584 0.122 0.000 1.100 39 A CA -0.477 51.671 52.037 0.185 0.000 0.860 39 A CB 0.350 19.478 19.000 0.214 0.000 1.168 39 A HN 0.940 nan 8.150 nan 0.000 0.503 40 N N -1.459 117.311 118.700 0.117 0.000 2.471 40 N HA 0.284 4.960 4.740 -0.107 0.000 0.288 40 N C 0.258 175.803 175.510 0.059 0.000 1.220 40 N CA -0.115 52.986 53.050 0.085 0.000 0.893 40 N CB 0.670 39.212 38.487 0.093 0.000 1.256 40 N HN 0.725 nan 8.380 nan 0.000 0.534 41 E N -1.008 119.216 120.200 0.040 0.000 2.274 41 E HA -0.173 4.113 4.350 -0.107 0.000 0.194 41 E C 0.131 176.647 176.600 -0.140 0.000 0.996 41 E CA 1.028 57.400 56.400 -0.046 0.000 0.840 41 E CB -0.438 29.212 29.700 -0.083 0.000 0.772 41 E HN 0.703 nan 8.360 nan 0.000 0.491 42 H N 0.305 119.373 119.070 -0.003 0.000 2.539 42 H HA 0.227 4.719 4.556 -0.107 0.000 0.267 42 H C 0.036 175.318 175.328 -0.078 0.000 0.982 42 H CA 0.488 56.522 56.048 -0.023 0.000 1.146 42 H CB 0.344 30.088 29.762 -0.030 0.000 1.382 42 H HN 0.026 nan 8.280 nan 0.000 0.577 43 M N 0.675 120.259 119.600 -0.028 0.000 2.302 43 M HA -0.214 4.202 4.480 -0.107 0.000 0.200 43 M C 0.943 176.886 176.300 -0.594 0.000 0.366 43 M CA 1.224 56.396 55.300 -0.213 0.000 0.440 43 M CB -2.658 29.892 32.600 -0.083 0.000 1.475 43 M HN 0.516 nan 8.290 nan 0.000 0.905 44 T N -4.721 109.598 114.554 -0.392 0.000 3.057 44 T HA 0.076 4.362 4.350 -0.107 0.000 0.254 44 T C 0.849 175.418 174.700 -0.218 0.000 1.094 44 T CA 0.855 62.766 62.100 -0.315 0.000 1.088 44 T CB -0.071 68.740 68.868 -0.095 0.000 0.934 44 T HN 0.607 nan 8.240 nan 0.000 0.497 45 H N 0.089 119.221 119.070 0.103 0.000 2.839 45 H HA -0.121 4.370 4.556 -0.108 0.000 0.298 45 H C 1.227 176.621 175.328 0.110 0.000 1.224 45 H CA 0.522 56.650 56.048 0.133 0.000 1.144 45 H CB -2.070 27.806 29.762 0.190 0.000 1.372 45 H HN 0.615 nan 8.280 nan 0.000 0.408 46 G N -0.566 108.328 108.800 0.157 0.000 3.042 46 G HA2 0.296 4.192 3.960 -0.107 0.000 0.212 46 G HA3 0.296 4.192 3.960 -0.107 0.000 0.212 46 G C 0.542 175.505 174.900 0.104 0.000 1.166 46 G CA 0.744 45.911 45.100 0.112 0.000 0.767 46 G HN 0.713 nan 8.290 nan 0.000 0.546 47 S N -2.419 113.353 115.700 0.120 0.000 2.643 47 S HA 0.721 5.127 4.470 -0.107 0.000 0.270 47 S C 0.392 175.061 174.600 0.115 0.000 1.166 47 S CA 0.336 58.597 58.200 0.102 0.000 0.815 47 S CB 1.455 64.703 63.200 0.080 0.000 1.139 47 S HN 1.696 nan 8.310 nan 0.000 0.472 48 G N 0.452 109.311 108.800 0.099 0.000 2.575 48 G HA2 -0.234 3.663 3.960 -0.107 0.000 0.267 48 G HA3 -0.234 3.663 3.960 -0.107 0.000 0.267 48 G C 0.839 175.809 174.900 0.118 0.000 1.264 48 G CA 0.526 45.686 45.100 0.100 0.000 0.935 48 G HN 1.826 nan 8.290 nan 0.000 0.568 49 V N 1.069 121.057 119.914 0.125 0.000 2.594 49 V HA 0.110 4.166 4.120 -0.107 0.000 0.253 49 V C 3.196 179.379 176.094 0.148 0.000 1.069 49 V CA 3.175 65.567 62.300 0.154 0.000 1.082 49 V CB -1.012 30.919 31.823 0.180 0.000 0.680 49 V HN 1.782 nan 8.190 nan 0.000 0.469 50 A N -0.430 122.485 122.820 0.158 0.000 1.902 50 A HA -0.260 3.997 4.320 -0.107 0.000 0.217 50 A C 2.348 180.039 177.584 0.179 0.000 1.181 50 A CA 2.146 54.292 52.037 0.182 0.000 0.623 50 A CB -0.581 18.602 19.000 0.304 0.000 0.818 50 A HN 0.574 nan 8.150 nan 0.000 0.443 51 K N -0.379 120.130 120.400 0.182 0.000 2.097 51 K HA -0.059 4.197 4.320 -0.107 0.000 0.205 51 K C 2.158 178.844 176.600 0.143 0.000 1.050 51 K CA 1.085 57.475 56.287 0.172 0.000 0.938 51 K CB -0.304 32.281 32.500 0.141 0.000 0.718 51 K HN 0.373 nan 8.250 nan 0.000 0.442 52 A N 1.379 124.275 122.820 0.127 0.000 1.902 52 A HA -0.147 4.109 4.320 -0.107 0.000 0.217 52 A C 2.057 179.709 177.584 0.114 0.000 1.181 52 A CA 1.442 53.550 52.037 0.118 0.000 0.623 52 A CB -0.528 18.537 19.000 0.109 0.000 0.818 52 A HN 0.328 nan 8.150 nan 0.000 0.443 53 I N -0.430 120.181 120.570 0.068 0.000 2.252 53 I HA -0.245 3.861 4.170 -0.107 0.000 0.245 53 I C 2.939 179.043 176.117 -0.023 0.000 1.102 53 I CA 0.989 62.275 61.300 -0.023 0.000 1.385 53 I CB -0.300 37.642 38.000 -0.096 0.000 1.064 53 I HN 0.361 nan 8.210 nan 0.000 0.414 54 A N 0.414 123.289 122.820 0.093 0.000 1.930 54 A HA -0.214 4.042 4.320 -0.107 0.000 0.217 54 A C 1.916 179.625 177.584 0.209 0.000 1.175 54 A CA 1.852 54.049 52.037 0.268 0.000 0.627 54 A CB -0.509 18.701 19.000 0.350 0.000 0.815 54 A HN 0.317 nan 8.150 nan 0.000 0.443 55 D N -1.085 119.413 120.400 0.163 0.000 2.117 55 D HA -0.132 4.444 4.640 -0.107 0.000 0.197 55 D C 1.587 177.951 176.300 0.107 0.000 0.987 55 D CA 1.161 55.237 54.000 0.126 0.000 0.829 55 D CB -0.397 40.473 40.800 0.117 0.000 0.961 55 D HN 0.489 nan 8.370 nan 0.000 0.460 56 F N 0.579 120.526 119.950 -0.005 0.000 2.163 56 F HA -0.155 4.309 4.527 -0.105 0.000 0.297 56 F C 2.261 178.041 175.800 -0.034 0.000 1.094 56 F CA 1.096 59.079 58.000 -0.029 0.000 1.290 56 F CB 0.046 39.012 39.000 -0.057 0.000 1.017 56 F HN -0.028 nan 8.300 nan 0.000 0.483 57 C N 0.383 119.763 119.300 0.133 0.000 2.485 57 C HA 0.477 4.873 4.460 -0.107 0.000 0.277 57 C C 1.223 176.283 174.990 0.117 0.000 1.376 57 C CA 0.650 59.712 59.018 0.072 0.000 1.759 57 C CB -1.249 26.370 27.740 -0.201 0.000 1.970 57 C HN 0.854 nan 8.230 nan 0.000 0.509 58 G N 0.099 108.979 108.800 0.132 0.000 2.685 58 G HA2 -0.104 3.792 3.960 -0.107 0.000 0.387 58 G HA3 -0.104 3.792 3.960 -0.107 0.000 0.387 58 G C 0.062 175.036 174.900 0.123 0.000 1.324 58 G CA -0.158 44.998 45.100 0.094 0.000 0.878 58 G HN 0.170 nan 8.290 nan 0.000 0.527 59 L N 0.130 121.372 121.223 0.031 0.000 2.131 59 L HA 0.100 4.376 4.340 -0.107 0.000 0.210 59 L C 2.369 179.195 176.870 -0.075 0.000 1.092 59 L CA 2.952 57.794 54.840 0.004 0.000 0.759 59 L CB -0.744 41.302 42.059 -0.021 0.000 0.903 59 L HN 0.606 nan 8.230 nan 0.000 0.435 60 D N -1.159 119.096 120.400 -0.242 0.000 2.144 60 D HA -0.237 4.339 4.640 -0.107 0.000 0.199 60 D C 1.991 178.026 176.300 -0.441 0.000 0.984 60 D CA 1.314 54.957 54.000 -0.596 0.000 0.834 60 D CB -0.252 39.723 40.800 -1.375 0.000 0.955 60 D HN 0.409 nan 8.370 nan 0.000 0.465 61 F N 1.516 121.333 119.950 -0.222 0.000 2.102 61 F HA -0.193 4.269 4.527 -0.108 0.000 0.298 61 F C 2.127 178.071 175.800 0.239 0.000 1.105 61 F CA 1.002 59.137 58.000 0.224 0.000 1.239 61 F CB -0.442 38.711 39.000 0.255 0.000 0.991 61 F HN -0.220 nan 8.300 nan 0.000 0.474 62 V N 0.891 120.797 119.914 -0.013 0.000 2.287 62 V HA -0.316 3.740 4.120 -0.107 0.000 0.248 62 V C 2.331 178.396 176.094 -0.049 0.000 1.053 62 V CA 2.443 64.713 62.300 -0.050 0.000 1.027 62 V CB -0.798 31.085 31.823 0.100 0.000 0.646 62 V HN 0.374 nan 8.190 nan 0.000 0.447 63 E N -1.169 119.022 120.200 -0.015 0.000 2.110 63 E HA -0.257 4.029 4.350 -0.107 0.000 0.193 63 E C 2.077 178.697 176.600 0.033 0.000 0.988 63 E CA 1.612 58.008 56.400 -0.007 0.000 0.804 63 E CB -0.258 29.428 29.700 -0.023 0.000 0.745 63 E HN 0.764 nan 8.360 nan 0.000 0.458 64 Y N 0.781 121.076 120.300 -0.009 0.000 2.145 64 Y HA -0.317 4.169 4.550 -0.107 0.000 0.286 64 Y C 2.338 178.278 175.900 0.067 0.000 1.145 64 Y CA 1.528 59.682 58.100 0.091 0.000 1.148 64 Y CB -0.275 38.329 38.460 0.241 0.000 0.981 64 Y HN 0.063 nan 8.280 nan 0.000 0.507 65 C N 0.561 119.939 119.300 0.130 0.000 2.432 65 C HA -0.173 4.223 4.460 -0.107 0.000 0.277 65 C C 2.536 177.537 174.990 0.019 0.000 1.249 65 C CA 1.433 60.485 59.018 0.057 0.000 1.725 65 C CB -1.056 26.641 27.740 -0.072 0.000 2.028 65 C HN 0.613 nan 8.230 nan 0.000 0.477 66 E N 0.963 121.148 120.200 -0.025 0.000 2.058 66 E HA -0.215 4.071 4.350 -0.107 0.000 0.194 66 E C 1.603 178.181 176.600 -0.037 0.000 0.997 66 E CA 1.525 57.907 56.400 -0.029 0.000 0.801 66 E CB -0.238 29.441 29.700 -0.034 0.000 0.746 66 E HN 0.618 nan 8.360 nan 0.000 0.450 67 D N -0.171 120.189 120.400 -0.066 0.000 2.144 67 D HA -0.157 4.419 4.640 -0.107 0.000 0.200 67 D C 1.685 177.894 176.300 -0.151 0.000 0.978 67 D CA 0.857 54.786 54.000 -0.118 0.000 0.833 67 D CB -0.384 40.330 40.800 -0.143 0.000 0.961 67 D HN 0.208 nan 8.370 nan 0.000 0.470 68 Y N 1.273 121.442 120.300 -0.218 0.000 2.145 68 Y HA -0.211 4.276 4.550 -0.106 0.000 0.286 68 Y C 2.280 178.142 175.900 -0.063 0.000 1.145 68 Y CA 1.160 59.191 58.100 -0.116 0.000 1.148 68 Y CB -0.118 38.305 38.460 -0.061 0.000 0.981 68 Y HN -0.216 nan 8.280 nan 0.000 0.507 69 V N 0.521 120.527 119.914 0.152 0.000 2.515 69 V HA -0.290 3.766 4.120 -0.107 0.000 0.250 69 V C 2.110 178.182 176.094 -0.037 0.000 1.058 69 V CA 1.994 64.348 62.300 0.090 0.000 1.064 69 V CB -0.523 31.352 31.823 0.088 0.000 0.675 69 V HN 0.353 nan 8.190 nan 0.000 0.461 70 K N 0.094 120.439 120.400 -0.092 0.000 2.009 70 K HA -0.208 4.048 4.320 -0.107 0.000 0.210 70 K C 2.275 178.725 176.600 -0.249 0.000 1.049 70 K CA 1.645 57.851 56.287 -0.135 0.000 0.929 70 K CB -0.216 32.204 32.500 -0.133 0.000 0.714 70 K HN 0.372 nan 8.250 nan 0.000 0.440 71 K N -0.461 119.651 120.400 -0.480 0.000 2.103 71 K HA -0.067 4.189 4.320 -0.107 0.000 0.204 71 K C 1.482 177.609 176.600 -0.789 0.000 1.052 71 K CA 0.967 56.785 56.287 -0.783 0.000 0.945 71 K CB 0.153 31.873 32.500 -1.301 0.000 0.722 71 K HN 0.304 nan 8.250 nan 0.000 0.443 72 H N -1.327 117.602 119.070 -0.234 0.000 3.058 72 H HA 0.238 4.730 4.556 -0.107 0.000 0.266 72 H C 0.844 176.134 175.328 -0.064 0.000 1.135 72 H CA 0.560 56.498 56.048 -0.183 0.000 1.174 72 H CB 0.938 30.490 29.762 -0.350 0.000 1.581 72 H HN 0.297 nan 8.280 nan 0.000 0.553 73 G N 2.017 110.822 108.800 0.009 0.000 2.796 73 G HA2 -0.209 3.687 3.960 -0.107 0.000 0.571 73 G HA3 -0.209 3.687 3.960 -0.107 0.000 0.571 73 G C -2.774 172.130 174.900 0.007 0.000 1.370 73 G CA -1.041 44.064 45.100 0.008 0.000 0.856 73 G HN 0.056 nan 8.290 nan 0.000 0.538 74 P HA 0.277 nan 4.420 nan 0.000 0.268 74 P C -0.404 176.866 177.300 -0.050 0.000 1.208 74 P CA 0.238 63.214 63.100 -0.206 0.000 0.777 74 P CB 0.626 32.083 31.700 -0.405 0.000 0.875 75 Q N 1.556 121.340 119.800 -0.027 0.000 2.397 75 Q HA 0.236 4.512 4.340 -0.107 0.000 0.275 75 Q C 0.493 176.497 176.000 0.007 0.000 1.090 75 Q CA -0.664 55.156 55.803 0.029 0.000 0.809 75 Q CB 2.125 30.904 28.738 0.068 0.000 1.362 75 Q HN 0.326 nan 8.270 nan 0.000 0.431 76 Q N 0.389 120.197 119.800 0.014 0.000 2.402 76 Q HA 0.171 4.447 4.340 -0.107 0.000 0.206 76 Q C 0.106 176.115 176.000 0.016 0.000 0.919 76 Q CA 0.493 56.302 55.803 0.011 0.000 0.923 76 Q CB 1.067 29.809 28.738 0.007 0.000 1.048 76 Q HN 0.444 nan 8.270 nan 0.000 0.515 77 R N -0.029 120.482 120.500 0.017 0.000 2.535 77 R HA 0.488 4.764 4.340 -0.107 0.000 0.274 77 R C -2.135 174.161 176.300 -0.005 0.000 1.090 77 R CA -0.560 55.550 56.100 0.018 0.000 0.930 77 R CB 1.126 31.437 30.300 0.018 0.000 1.223 77 R HN 0.033 nan 8.270 nan 0.000 0.441 78 L N 4.537 125.757 121.223 -0.005 0.000 2.580 78 L HA 0.431 4.707 4.340 -0.107 0.000 0.266 78 L C -1.805 175.056 176.870 -0.015 0.000 0.955 78 L CA -0.465 54.329 54.840 -0.078 0.000 0.886 78 L CB 2.312 44.292 42.059 -0.131 0.000 1.263 78 L HN 0.398 nan 8.230 nan 0.000 0.406 79 V N 3.693 123.585 119.914 -0.037 0.000 2.370 79 V HA 0.756 4.812 4.120 -0.107 0.000 0.279 79 V C 0.403 176.472 176.094 -0.042 0.000 1.029 79 V CA 0.064 62.359 62.300 -0.009 0.000 0.870 79 V CB 1.377 33.197 31.823 -0.007 0.000 0.984 79 V HN 0.893 nan 8.190 nan 0.000 0.451 80 T N 3.697 118.221 114.554 -0.049 0.000 2.916 80 T HA 0.677 4.963 4.350 -0.107 0.000 0.292 80 T C -2.995 171.536 174.700 -0.282 0.000 1.064 80 T CA -2.414 59.549 62.100 -0.229 0.000 1.011 80 T CB 2.403 71.240 68.868 -0.052 0.000 1.152 80 T HN 0.405 nan 8.240 nan 0.000 0.510 81 P HA 0.127 nan 4.420 nan 0.000 0.268 81 P C 0.748 177.825 177.300 -0.372 0.000 1.208 81 P CA -0.213 62.541 63.100 -0.576 0.000 0.777 81 P CB 0.785 31.881 31.700 -1.006 0.000 0.875 82 S N 0.973 116.454 115.700 -0.366 0.000 2.483 82 S HA 0.046 4.452 4.470 -0.107 0.000 0.221 82 S C 0.725 175.349 174.600 0.039 0.000 1.030 82 S CA -0.084 58.023 58.200 -0.155 0.000 0.925 82 S CB -0.901 62.176 63.200 -0.205 0.000 0.795 82 S HN 0.347 nan 8.310 nan 0.000 0.511 83 F N 0.190 120.125 119.950 -0.026 0.000 3.034 83 F HA -0.147 4.316 4.527 -0.107 0.000 0.286 83 F C -0.294 175.493 175.800 -0.021 0.000 0.804 83 F CA 0.304 58.301 58.000 -0.005 0.000 1.161 83 F CB -2.227 36.800 39.000 0.045 0.000 1.317 83 F HN 0.143 nan 8.300 nan 0.000 0.453 84 V N -0.007 119.923 119.914 0.027 0.000 2.577 84 V HA 0.266 4.322 4.120 -0.107 0.000 0.303 84 V C 0.318 176.386 176.094 -0.044 0.000 1.042 84 V CA -1.637 60.676 62.300 0.023 0.000 0.872 84 V CB 1.998 33.874 31.823 0.089 0.000 0.998 84 V HN 0.153 nan 8.190 nan 0.000 0.423 85 K N 2.851 123.239 120.400 -0.020 0.000 2.484 85 K HA 0.363 4.619 4.320 -0.107 0.000 0.280 85 K C 1.245 177.806 176.600 -0.065 0.000 1.013 85 K CA 1.345 57.607 56.287 -0.042 0.000 1.029 85 K CB 0.186 32.679 32.500 -0.012 0.000 0.902 85 K HN 1.172 nan 8.250 nan 0.000 0.481 86 G N 3.809 112.538 108.800 -0.119 0.000 2.253 86 G HA2 -0.257 3.639 3.960 -0.107 0.000 0.251 86 G HA3 -0.257 3.639 3.960 -0.107 0.000 0.251 86 G C 0.182 174.799 174.900 -0.471 0.000 0.998 86 G CA 0.213 45.210 45.100 -0.171 0.000 0.621 86 G HN 0.610 nan 8.290 nan 0.000 0.524 87 I N 1.959 122.234 120.570 -0.493 0.000 2.287 87 I HA 0.209 4.315 4.170 -0.107 0.000 0.290 87 I C 1.619 177.466 176.117 -0.451 0.000 1.069 87 I CA -0.420 60.446 61.300 -0.724 0.000 1.237 87 I CB 1.111 38.801 38.000 -0.516 0.000 1.418 87 I HN 0.174 nan 8.210 nan 0.000 0.481 88 Q N 4.046 123.580 119.800 -0.444 0.000 2.135 88 Q HA -0.119 4.157 4.340 -0.107 0.000 0.204 88 Q C 0.463 176.308 176.000 -0.257 0.000 0.981 88 Q CA 1.139 56.763 55.803 -0.297 0.000 0.856 88 Q CB 0.063 28.640 28.738 -0.267 0.000 0.902 88 Q HN 0.905 nan 8.270 nan 0.000 0.425 89 C N -4.888 114.260 119.300 -0.253 0.000 3.275 89 C HA 0.634 5.030 4.460 -0.107 0.000 0.340 89 C C -0.829 174.076 174.990 -0.141 0.000 1.366 89 C CA -1.431 57.474 59.018 -0.188 0.000 1.227 89 C CB 0.747 28.404 27.740 -0.137 0.000 1.512 89 C HN -0.074 nan 8.230 nan 0.000 0.461 90 V N 2.505 122.376 119.914 -0.072 0.000 2.398 90 V HA 0.495 4.551 4.120 -0.107 0.000 0.286 90 V C -0.294 175.846 176.094 0.076 0.000 1.026 90 V CA 0.109 62.409 62.300 -0.000 0.000 0.868 90 V CB 1.469 33.296 31.823 0.006 0.000 0.982 90 V HN 0.857 nan 8.190 nan 0.000 0.443 91 N N 4.730 123.490 118.700 0.100 0.000 2.485 91 N HA 0.204 4.880 4.740 -0.107 0.000 0.243 91 N C -0.516 175.077 175.510 0.137 0.000 0.987 91 N CA -0.254 52.866 53.050 0.117 0.000 0.940 91 N CB 0.505 39.075 38.487 0.139 0.000 1.122 91 N HN 0.619 nan 8.380 nan 0.000 0.509 92 N N 2.998 121.785 118.700 0.146 0.000 2.415 92 N HA 0.148 4.825 4.740 -0.107 0.000 0.246 92 N C -0.863 174.711 175.510 0.107 0.000 1.078 92 N CA -0.133 53.017 53.050 0.167 0.000 0.942 92 N CB 1.488 40.111 38.487 0.226 0.000 1.140 92 N HN 0.198 nan 8.380 nan 0.000 0.501 93 V N 2.749 122.714 119.914 0.085 0.000 2.448 93 V HA 0.311 4.368 4.120 -0.107 0.000 0.295 93 V C 0.276 176.380 176.094 0.017 0.000 1.025 93 V CA -0.843 61.477 62.300 0.033 0.000 0.859 93 V CB 2.082 33.903 31.823 -0.003 0.000 0.988 93 V HN 0.242 nan 8.190 nan 0.000 0.431 94 V N 4.456 124.374 119.914 0.007 0.000 2.394 94 V HA 0.647 4.703 4.120 -0.107 0.000 0.282 94 V C 0.938 177.013 176.094 -0.032 0.000 1.031 94 V CA 0.116 62.419 62.300 0.004 0.000 0.881 94 V CB 1.167 33.000 31.823 0.016 0.000 0.982 94 V HN 0.970 nan 8.190 nan 0.000 0.451 95 G N 5.732 114.505 108.800 -0.046 0.000 2.582 95 G HA2 0.464 4.360 3.960 -0.107 0.000 0.232 95 G HA3 0.464 4.360 3.960 -0.107 0.000 0.232 95 G C -2.326 172.553 174.900 -0.036 0.000 1.458 95 G CA -0.871 44.184 45.100 -0.075 0.000 1.062 95 G HN 0.607 nan 8.290 nan 0.000 0.566 96 P HA 0.178 nan 4.420 nan 0.000 0.270 96 P C -0.460 176.849 177.300 0.014 0.000 1.223 96 P CA 0.031 63.122 63.100 -0.015 0.000 0.785 96 P CB 0.833 32.517 31.700 -0.026 0.000 0.923 97 R N -0.276 120.240 120.500 0.028 0.000 2.573 97 R HA 0.290 4.566 4.340 -0.107 0.000 0.272 97 R C 0.452 176.803 176.300 0.085 0.000 1.009 97 R CA -0.795 55.345 56.100 0.068 0.000 1.059 97 R CB 0.125 30.466 30.300 0.069 0.000 1.112 97 R HN 0.579 nan 8.270 nan 0.000 0.517 98 H N -0.102 119.013 119.070 0.074 0.000 3.125 98 H HA 0.063 4.558 4.556 -0.100 0.000 0.310 98 H C 1.136 176.531 175.328 0.112 0.000 0.980 98 H CA 2.064 58.179 56.048 0.112 0.000 1.422 98 H CB 0.285 30.098 29.762 0.085 0.000 1.432 98 H HN 0.806 nan 8.280 nan 0.000 0.577 99 G N 3.686 112.226 108.800 -0.433 0.000 2.175 99 G HA2 -0.271 3.625 3.960 -0.107 0.000 0.244 99 G HA3 -0.271 3.625 3.960 -0.107 0.000 0.244 99 G C -0.040 174.827 174.900 -0.055 0.000 0.982 99 G CA 0.102 45.092 45.100 -0.183 0.000 0.641 99 G HN 0.708 nan 8.290 nan 0.000 0.527 100 D N 1.304 121.674 120.400 -0.049 0.000 2.414 100 D HA 0.368 4.944 4.640 -0.107 0.000 0.242 100 D C 0.825 177.097 176.300 -0.047 0.000 1.129 100 D CA 0.019 54.001 54.000 -0.030 0.000 0.885 100 D CB 0.478 41.265 40.800 -0.021 0.000 1.198 100 D HN 0.281 nan 8.370 nan 0.000 0.437 101 N N 0.813 119.494 118.700 -0.031 0.000 2.491 101 N HA 0.172 4.848 4.740 -0.107 0.000 0.279 101 N C -0.151 175.342 175.510 -0.028 0.000 1.236 101 N CA -0.503 52.526 53.050 -0.035 0.000 0.982 101 N CB 0.172 38.647 38.487 -0.019 0.000 1.194 101 N HN 0.329 nan 8.380 nan 0.000 0.582 102 N N -0.353 118.333 118.700 -0.023 0.000 2.714 102 N HA -0.167 4.509 4.740 -0.107 0.000 0.253 102 N C 0.700 176.209 175.510 -0.002 0.000 1.024 102 N CA -0.007 53.041 53.050 -0.005 0.000 0.726 102 N CB -1.044 37.445 38.487 0.003 0.000 0.908 102 N HN 0.430 nan 8.380 nan 0.000 0.542 103 L N -1.265 119.948 121.223 -0.017 0.000 2.042 103 L HA -0.244 4.032 4.340 -0.107 0.000 0.210 103 L C 2.335 179.207 176.870 0.003 0.000 1.076 103 L CA 1.839 56.664 54.840 -0.024 0.000 0.749 103 L CB -0.434 41.591 42.059 -0.055 0.000 0.893 103 L HN 0.541 nan 8.230 nan 0.000 0.432 104 H N 0.147 119.191 119.070 -0.044 0.000 2.319 104 H HA -0.243 4.231 4.556 -0.137 0.000 0.299 104 H C 2.240 177.559 175.328 -0.014 0.000 1.092 104 H CA 2.201 58.231 56.048 -0.030 0.000 1.302 104 H CB 0.069 29.810 29.762 -0.036 0.000 1.373 104 H HN 0.283 nan 8.280 nan 0.000 0.497 105 E N 0.206 120.422 120.200 0.027 0.000 2.070 105 E HA -0.232 4.054 4.350 -0.107 0.000 0.197 105 E C 2.023 178.582 176.600 -0.068 0.000 1.004 105 E CA 1.707 58.097 56.400 -0.017 0.000 0.805 105 E CB 0.042 29.759 29.700 0.029 0.000 0.744 105 E HN 0.522 nan 8.360 nan 0.000 0.451 106 K N -0.078 120.291 120.400 -0.053 0.000 2.097 106 K HA -0.104 4.152 4.320 -0.107 0.000 0.205 106 K C 2.271 178.824 176.600 -0.078 0.000 1.050 106 K CA 0.904 57.160 56.287 -0.053 0.000 0.938 106 K CB -0.065 32.411 32.500 -0.039 0.000 0.718 106 K HN 0.190 nan 8.250 nan 0.000 0.442 107 L N 0.604 121.768 121.223 -0.097 0.000 2.046 107 L HA -0.187 4.089 4.340 -0.107 0.000 0.208 107 L C 2.351 179.204 176.870 -0.028 0.000 1.077 107 L CA 0.869 55.665 54.840 -0.073 0.000 0.747 107 L CB -0.536 41.500 42.059 -0.038 0.000 0.896 107 L HN -0.046 nan 8.230 nan 0.000 0.432 108 V N 0.208 120.030 119.914 -0.153 0.000 2.287 108 V HA -0.345 3.711 4.120 -0.107 0.000 0.248 108 V C 2.792 178.862 176.094 -0.040 0.000 1.053 108 V CA 1.942 64.170 62.300 -0.120 0.000 1.027 108 V CB -1.014 30.690 31.823 -0.198 0.000 0.646 108 V HN 0.506 nan 8.190 nan 0.000 0.447 109 A N -0.076 122.714 122.820 -0.050 0.000 1.908 109 A HA -0.163 4.093 4.320 -0.107 0.000 0.218 109 A C 2.436 179.999 177.584 -0.035 0.000 1.181 109 A CA 2.288 54.309 52.037 -0.028 0.000 0.627 109 A CB -0.832 18.151 19.000 -0.027 0.000 0.818 109 A HN 0.599 nan 8.150 nan 0.000 0.445 110 A N -1.376 121.395 122.820 -0.081 0.000 1.877 110 A HA -0.095 4.161 4.320 -0.107 0.000 0.216 110 A C 2.095 179.574 177.584 -0.175 0.000 1.186 110 A CA 1.644 53.587 52.037 -0.158 0.000 0.620 110 A CB -0.837 18.003 19.000 -0.267 0.000 0.822 110 A HN 0.587 nan 8.150 nan 0.000 0.443 111 Y N 0.179 120.412 120.300 -0.112 0.000 2.242 111 Y HA -0.116 4.363 4.550 -0.119 0.000 0.291 111 Y C 2.366 178.244 175.900 -0.036 0.000 1.137 111 Y CA 1.651 59.655 58.100 -0.159 0.000 1.181 111 Y CB -0.162 38.031 38.460 -0.446 0.000 0.989 111 Y HN 0.244 nan 8.280 nan 0.000 0.527 112 K N -0.123 120.337 120.400 0.099 0.000 2.147 112 K HA -0.166 4.090 4.320 -0.107 0.000 0.205 112 K C 1.413 178.071 176.600 0.098 0.000 1.049 112 K CA 1.236 57.592 56.287 0.115 0.000 0.936 112 K CB -0.179 32.359 32.500 0.062 0.000 0.722 112 K HN 0.266 nan 8.250 nan 0.000 0.446 113 N N 0.647 119.382 118.700 0.058 0.000 2.512 113 N HA -0.076 4.600 4.740 -0.107 0.000 0.183 113 N C 1.526 177.074 175.510 0.064 0.000 1.073 113 N CA 0.442 53.518 53.050 0.044 0.000 0.911 113 N CB 0.023 38.517 38.487 0.012 0.000 0.964 113 N HN -0.051 nan 8.380 nan 0.000 0.447 114 V N 1.034 121.008 119.914 0.099 0.000 2.407 114 V HA -0.123 3.933 4.120 -0.107 0.000 0.248 114 V C 1.219 177.330 176.094 0.029 0.000 1.055 114 V CA 0.712 63.076 62.300 0.106 0.000 1.049 114 V CB -0.239 31.713 31.823 0.216 0.000 0.662 114 V HN 0.226 nan 8.190 nan 0.000 0.455 115 L N 0.690 121.896 121.223 -0.027 0.000 2.485 115 L HA 0.143 4.419 4.340 -0.107 0.000 0.275 115 L C -0.208 176.741 176.870 0.132 0.000 1.207 115 L CA 0.990 55.798 54.840 -0.053 0.000 0.855 115 L CB 0.600 42.639 42.059 -0.032 0.000 1.114 115 L HN 0.031 nan 8.230 nan 0.000 0.485 116 V N 2.395 122.467 119.914 0.263 0.000 2.588 116 V HA 0.242 4.298 4.120 -0.107 0.000 0.304 116 V C -0.297 175.859 176.094 0.103 0.000 1.042 116 V CA -1.193 61.201 62.300 0.157 0.000 0.877 116 V CB 2.186 34.091 31.823 0.135 0.000 0.996 116 V HN 0.620 nan 8.190 nan 0.000 0.425 117 D N 3.400 123.832 120.400 0.052 0.000 2.493 117 D HA 0.332 4.908 4.640 -0.107 0.000 0.240 117 D C 1.278 177.580 176.300 0.004 0.000 1.142 117 D CA 1.833 55.850 54.000 0.028 0.000 0.872 117 D CB 1.110 41.920 40.800 0.015 0.000 1.173 117 D HN 1.044 nan 8.370 nan 0.000 0.467 118 G N 1.221 110.018 108.800 -0.004 0.000 2.234 118 G HA2 -0.269 3.627 3.960 -0.107 0.000 0.260 118 G HA3 -0.269 3.627 3.960 -0.107 0.000 0.260 118 G C 0.368 175.229 174.900 -0.064 0.000 0.987 118 G CA 0.241 45.322 45.100 -0.033 0.000 0.625 118 G HN 0.523 nan 8.290 nan 0.000 0.532 119 V N 0.809 120.683 119.914 -0.067 0.000 2.509 119 V HA 0.513 4.569 4.120 -0.107 0.000 0.284 119 V C 1.376 177.353 176.094 -0.196 0.000 1.047 119 V CA 0.130 62.314 62.300 -0.194 0.000 0.952 119 V CB 1.707 33.346 31.823 -0.307 0.000 0.988 119 V HN 0.116 nan 8.190 nan 0.000 0.469 120 V N 2.898 122.635 119.914 -0.295 0.000 3.307 120 V HA 0.216 4.272 4.120 -0.107 0.000 0.244 120 V C 0.436 176.322 176.094 -0.347 0.000 1.196 120 V CA 0.370 62.542 62.300 -0.212 0.000 1.132 120 V CB 0.152 31.869 31.823 -0.177 0.000 0.875 120 V HN 0.827 nan 8.190 nan 0.000 0.468 121 N N 0.300 118.634 118.700 -0.609 0.000 2.372 121 N HA 0.540 5.216 4.740 -0.107 0.000 0.291 121 N C -1.570 173.502 175.510 -0.731 0.000 1.024 121 N CA -0.178 52.402 53.050 -0.784 0.000 0.873 121 N CB 1.668 39.585 38.487 -0.951 0.000 1.206 121 N HN 0.230 nan 8.380 nan 0.000 0.486 122 Y N -0.389 119.758 120.300 -0.257 0.000 2.477 122 Y HA 0.463 4.951 4.550 -0.104 0.000 0.347 122 Y C -0.141 175.870 175.900 0.184 0.000 0.981 122 Y CA -1.013 57.095 58.100 0.013 0.000 1.033 122 Y CB 1.863 40.288 38.460 -0.058 0.000 1.245 122 Y HN 0.082 nan 8.280 nan 0.000 0.455 123 V N 4.161 124.313 119.914 0.397 0.000 2.357 123 V HA 0.539 4.596 4.120 -0.107 0.000 0.284 123 V C -0.837 175.550 176.094 0.489 0.000 1.018 123 V CA -0.741 61.768 62.300 0.347 0.000 0.841 123 V CB 1.304 33.192 31.823 0.108 0.000 0.991 123 V HN 0.538 nan 8.190 nan 0.000 0.437 124 V N 7.831 128.060 119.914 0.525 0.000 2.531 124 V HA 0.518 4.574 4.120 -0.107 0.000 0.301 124 V C -2.269 173.860 176.094 0.058 0.000 1.034 124 V CA -1.617 60.914 62.300 0.385 0.000 0.865 124 V CB 2.448 34.520 31.823 0.413 0.000 0.995 124 V HN 0.689 nan 8.190 nan 0.000 0.424 125 P HA 0.336 nan 4.420 nan 0.000 0.280 125 P C -0.618 176.583 177.300 -0.165 0.000 1.272 125 P CA -0.451 62.258 63.100 -0.653 0.000 0.819 125 P CB 1.447 32.821 31.700 -0.544 0.000 1.122 126 V N 2.089 121.906 119.914 -0.161 0.000 2.439 126 V HA 0.062 4.118 4.120 -0.107 0.000 0.271 126 V C 0.890 176.985 176.094 0.002 0.000 1.040 126 V CA -0.037 62.265 62.300 0.003 0.000 1.002 126 V CB -0.531 31.241 31.823 -0.086 0.000 1.000 126 V HN 0.316 nan 8.190 nan 0.000 0.477 127 L N 4.299 125.548 121.223 0.043 0.000 2.417 127 L HA 0.321 4.597 4.340 -0.107 0.000 0.268 127 L C 1.194 178.041 176.870 -0.037 0.000 1.158 127 L CA -0.002 54.784 54.840 -0.090 0.000 0.819 127 L CB 1.075 42.917 42.059 -0.361 0.000 1.112 127 L HN 0.871 nan 8.230 nan 0.000 0.458 128 S N 0.703 116.385 115.700 -0.030 0.000 3.482 128 S HA -0.148 4.258 4.470 -0.107 0.000 0.294 128 S C 0.952 175.567 174.600 0.024 0.000 1.244 128 S CA 0.390 58.586 58.200 -0.006 0.000 0.911 128 S CB -1.488 61.694 63.200 -0.030 0.000 1.070 128 S HN 0.583 nan 8.310 nan 0.000 0.614 129 L N 0.179 121.423 121.223 0.035 0.000 2.362 129 L HA -0.006 4.271 4.340 -0.107 0.000 0.219 129 L C 2.397 179.314 176.870 0.079 0.000 1.134 129 L CA 1.431 56.306 54.840 0.058 0.000 0.807 129 L CB -0.637 41.467 42.059 0.073 0.000 0.927 129 L HN 0.548 nan 8.230 nan 0.000 0.447 130 G N -0.325 108.522 108.800 0.079 0.000 2.985 130 G HA2 0.066 3.962 3.960 -0.107 0.000 0.209 130 G HA3 0.066 3.962 3.960 -0.107 0.000 0.209 130 G C 0.791 175.767 174.900 0.127 0.000 1.165 130 G CA -0.241 44.918 45.100 0.098 0.000 0.776 130 G HN 0.047 nan 8.290 nan 0.000 0.541 131 I N 1.407 122.044 120.570 0.113 0.000 2.416 131 I HA 0.208 4.314 4.170 -0.107 0.000 0.288 131 I C 0.204 176.418 176.117 0.163 0.000 1.051 131 I CA -1.962 59.423 61.300 0.141 0.000 1.375 131 I CB 0.176 38.220 38.000 0.074 0.000 1.407 131 I HN 0.087 nan 8.210 nan 0.000 0.516 132 F N 6.233 126.226 119.950 0.072 0.000 2.549 132 F HA 0.212 4.706 4.527 -0.055 0.000 0.400 132 F C 1.358 177.140 175.800 -0.029 0.000 1.011 132 F CA 1.368 59.384 58.000 0.027 0.000 1.148 132 F CB 0.263 39.265 39.000 0.004 0.000 0.993 132 F HN 0.815 nan 8.300 nan 0.000 0.540 133 G N 3.596 112.132 108.800 -0.440 0.000 2.232 133 G HA2 -0.233 3.664 3.960 -0.107 0.000 0.226 133 G HA3 -0.233 3.664 3.960 -0.107 0.000 0.226 133 G C -0.356 174.413 174.900 -0.219 0.000 0.996 133 G CA -0.101 44.710 45.100 -0.483 0.000 0.626 133 G HN 0.758 nan 8.290 nan 0.000 0.509 134 V N 2.354 122.198 119.914 -0.116 0.000 2.481 134 V HA 0.616 4.672 4.120 -0.107 0.000 0.286 134 V C 0.132 176.196 176.094 -0.050 0.000 1.042 134 V CA 0.194 62.453 62.300 -0.070 0.000 0.928 134 V CB 1.554 33.359 31.823 -0.031 0.000 0.986 134 V HN 0.633 nan 8.190 nan 0.000 0.462 135 D N 2.061 122.409 120.400 -0.086 0.000 2.493 135 D HA 0.347 4.923 4.640 -0.107 0.000 0.239 135 D C 0.516 176.729 176.300 -0.146 0.000 1.049 135 D CA -0.818 53.120 54.000 -0.103 0.000 1.008 135 D CB 1.064 41.746 40.800 -0.197 0.000 1.398 135 D HN 0.360 nan 8.370 nan 0.000 0.513 136 F N -0.408 119.430 119.950 -0.187 0.000 2.293 136 F HA 0.142 4.633 4.527 -0.060 0.000 0.300 136 F C 1.571 177.198 175.800 -0.289 0.000 1.086 136 F CA 0.530 58.354 58.000 -0.292 0.000 1.375 136 F CB -0.470 38.205 39.000 -0.541 0.000 1.045 136 F HN 0.120 nan 8.300 nan 0.000 0.516 137 K N 0.625 120.439 120.400 -0.977 0.000 2.031 137 K HA -0.114 4.142 4.320 -0.107 0.000 0.205 137 K C 2.228 178.617 176.600 -0.353 0.000 1.049 137 K CA 1.662 57.351 56.287 -0.996 0.000 0.939 137 K CB -0.385 31.315 32.500 -1.333 0.000 0.717 137 K HN 0.390 nan 8.250 nan 0.000 0.438 138 M N 0.804 120.247 119.600 -0.262 0.000 2.080 138 M HA -0.236 4.180 4.480 -0.107 0.000 0.260 138 M C 2.351 178.647 176.300 -0.007 0.000 1.068 138 M CA 1.742 56.997 55.300 -0.076 0.000 1.109 138 M CB -0.103 32.452 32.600 -0.075 0.000 1.342 138 M HN 0.065 nan 8.290 nan 0.000 0.405 139 S N 0.320 116.009 115.700 -0.018 0.000 2.355 139 S HA -0.082 4.324 4.470 -0.107 0.000 0.222 139 S C 1.704 176.310 174.600 0.010 0.000 1.031 139 S CA 1.320 59.566 58.200 0.076 0.000 0.993 139 S CB -0.394 62.868 63.200 0.104 0.000 0.859 139 S HN 0.569 nan 8.310 nan 0.000 0.453 140 I N 1.433 122.016 120.570 0.021 0.000 2.315 140 I HA -0.146 3.960 4.170 -0.107 0.000 0.248 140 I C 1.976 178.087 176.117 -0.012 0.000 1.117 140 I CA 1.158 62.473 61.300 0.024 0.000 1.404 140 I CB -0.379 37.788 38.000 0.278 0.000 1.071 140 I HN 0.242 nan 8.210 nan 0.000 0.419 141 D N 1.211 121.657 120.400 0.077 0.000 2.117 141 D HA -0.164 4.412 4.640 -0.107 0.000 0.197 141 D C 2.275 178.570 176.300 -0.007 0.000 0.987 141 D CA 1.609 55.651 54.000 0.069 0.000 0.829 141 D CB -0.218 40.661 40.800 0.133 0.000 0.961 141 D HN 0.338 nan 8.370 nan 0.000 0.460 142 A N 0.833 123.611 122.820 -0.070 0.000 1.933 142 A HA -0.161 4.095 4.320 -0.107 0.000 0.218 142 A C 2.165 179.516 177.584 -0.388 0.000 1.175 142 A CA 1.514 53.417 52.037 -0.223 0.000 0.628 142 A CB -0.614 18.254 19.000 -0.219 0.000 0.814 142 A HN 0.228 nan 8.150 nan 0.000 0.444 143 M N -0.646 118.495 119.600 -0.766 0.000 2.080 143 M HA -0.205 4.211 4.480 -0.107 0.000 0.260 143 M C 2.323 178.231 176.300 -0.652 0.000 1.068 143 M CA 1.822 56.350 55.300 -1.286 0.000 1.109 143 M CB -0.255 31.497 32.600 -1.413 0.000 1.342 143 M HN 0.398 nan 8.290 nan 0.000 0.405 144 R N -0.110 120.225 120.500 -0.276 0.000 2.091 144 R HA -0.206 4.070 4.340 -0.107 0.000 0.238 144 R C 2.195 178.483 176.300 -0.021 0.000 1.136 144 R CA 1.996 58.076 56.100 -0.033 0.000 0.959 144 R CB -0.565 29.721 30.300 -0.024 0.000 0.856 144 R HN 0.600 nan 8.270 nan 0.000 0.437 145 E N 0.675 120.836 120.200 -0.065 0.000 2.077 145 E HA -0.191 4.096 4.350 -0.107 0.000 0.193 145 E C 1.920 178.501 176.600 -0.032 0.000 0.989 145 E CA 1.219 57.610 56.400 -0.014 0.000 0.800 145 E CB -0.033 29.685 29.700 0.030 0.000 0.746 145 E HN 0.359 nan 8.360 nan 0.000 0.452 146 A N 0.182 122.914 122.820 -0.147 0.000 1.933 146 A HA -0.127 4.129 4.320 -0.107 0.000 0.218 146 A C 1.670 179.296 177.584 0.071 0.000 1.175 146 A CA 1.134 53.101 52.037 -0.117 0.000 0.628 146 A CB -0.494 18.340 19.000 -0.277 0.000 0.814 146 A HN 0.356 nan 8.150 nan 0.000 0.444 147 F N -0.089 119.878 119.950 0.028 0.000 2.754 147 F HA 0.225 4.695 4.527 -0.095 0.000 0.297 147 F C 0.945 176.763 175.800 0.031 0.000 1.122 147 F CA -0.705 57.305 58.000 0.016 0.000 1.400 147 F CB -0.718 38.297 39.000 0.025 0.000 1.117 147 F HN 0.298 nan 8.300 nan 0.000 0.587 148 E N 0.337 120.668 120.200 0.218 0.000 2.652 148 E HA 0.212 4.498 4.350 -0.107 0.000 0.255 148 E C 1.389 178.061 176.600 0.121 0.000 0.952 148 E CA 1.048 57.538 56.400 0.150 0.000 0.947 148 E CB -0.030 29.732 29.700 0.103 0.000 0.912 148 E HN 0.526 nan 8.360 nan 0.000 0.489 149 G N 3.174 112.041 108.800 0.113 0.000 2.225 149 G HA2 -0.311 3.585 3.960 -0.107 0.000 0.254 149 G HA3 -0.311 3.585 3.960 -0.107 0.000 0.254 149 G C 0.228 175.170 174.900 0.071 0.000 0.988 149 G CA 0.048 45.204 45.100 0.094 0.000 0.625 149 G HN 0.661 nan 8.290 nan 0.000 0.527 150 C N 1.052 120.388 119.300 0.060 0.000 2.527 150 C HA 0.655 5.051 4.460 -0.107 0.000 0.396 150 C C 1.276 176.250 174.990 -0.025 0.000 1.289 150 C CA 0.660 59.681 59.018 0.005 0.000 2.047 150 C CB 0.973 28.692 27.740 -0.035 0.000 2.568 150 C HN 0.512 nan 8.230 nan 0.000 0.573 151 T N 4.959 119.488 114.554 -0.043 0.000 3.281 151 T HA 0.550 4.836 4.350 -0.107 0.000 0.359 151 T C -0.329 174.322 174.700 -0.083 0.000 1.459 151 T CA -0.212 61.850 62.100 -0.063 0.000 1.114 151 T CB -1.022 67.793 68.868 -0.088 0.000 1.162 151 T HN 0.627 nan 8.240 nan 0.000 0.665 152 I N -0.049 120.451 120.570 -0.116 0.000 3.191 152 I HA 0.722 4.828 4.170 -0.107 0.000 0.313 152 I C -1.023 174.986 176.117 -0.181 0.000 1.193 152 I CA -1.769 59.454 61.300 -0.130 0.000 0.968 152 I CB 2.322 40.238 38.000 -0.140 0.000 1.262 152 I HN 0.084 nan 8.210 nan 0.000 0.456 153 R N 1.973 122.350 120.500 -0.206 0.000 2.514 153 R HA 0.780 5.056 4.340 -0.107 0.000 0.301 153 R C -1.468 174.732 176.300 -0.166 0.000 0.962 153 R CA -0.965 55.005 56.100 -0.215 0.000 0.882 153 R CB 2.565 32.659 30.300 -0.343 0.000 1.143 153 R HN 0.484 nan 8.270 nan 0.000 0.452 154 V N 4.266 124.161 119.914 -0.033 0.000 2.525 154 V HA 0.229 4.286 4.120 -0.107 0.000 0.299 154 V C -0.987 175.296 176.094 0.315 0.000 1.034 154 V CA -0.856 61.509 62.300 0.109 0.000 0.863 154 V CB 1.914 33.719 31.823 -0.030 0.000 0.999 154 V HN 0.491 nan 8.190 nan 0.000 0.423 155 L N 6.613 128.067 121.223 0.384 0.000 2.259 155 L HA 0.577 4.854 4.340 -0.107 0.000 0.288 155 L C -0.582 176.429 176.870 0.234 0.000 1.051 155 L CA -0.152 54.822 54.840 0.223 0.000 0.824 155 L CB 0.983 43.074 42.059 0.054 0.000 1.206 155 L HN 0.641 nan 8.230 nan 0.000 0.429 156 L N 6.878 128.170 121.223 0.116 0.000 2.319 156 L HA 0.565 4.841 4.340 -0.107 0.000 0.280 156 L C -0.683 176.255 176.870 0.114 0.000 1.099 156 L CA 0.215 55.089 54.840 0.056 0.000 0.828 156 L CB 0.358 42.280 42.059 -0.229 0.000 1.150 156 L HN 0.582 nan 8.230 nan 0.000 0.442 157 F N 2.789 122.737 119.950 -0.003 0.000 2.603 157 F HA 0.902 5.369 4.527 -0.099 0.000 0.317 157 F C -0.431 175.390 175.800 0.035 0.000 1.066 157 F CA -0.643 57.351 58.000 -0.010 0.000 0.941 157 F CB 1.721 40.703 39.000 -0.030 0.000 1.291 157 F HN 0.552 nan 8.300 nan 0.000 0.472 158 S N 1.304 117.087 115.700 0.138 0.000 2.595 158 S HA 0.426 4.832 4.470 -0.107 0.000 0.270 158 S C -0.344 174.302 174.600 0.077 0.000 1.145 158 S CA -0.832 57.400 58.200 0.054 0.000 0.825 158 S CB 1.253 64.505 63.200 0.086 0.000 1.107 158 S HN 0.909 nan 8.310 nan 0.000 0.461 159 L N 1.594 122.832 121.223 0.024 0.000 2.492 159 L HA 0.249 4.525 4.340 -0.107 0.000 0.223 159 L C 0.412 177.214 176.870 -0.113 0.000 1.132 159 L CA 0.478 55.308 54.840 -0.016 0.000 0.850 159 L CB 0.077 42.133 42.059 -0.004 0.000 0.966 159 L HN 0.394 nan 8.230 nan 0.000 0.454 160 S N -0.383 115.164 115.700 -0.255 0.000 2.438 160 S HA 0.135 4.541 4.470 -0.107 0.000 0.316 160 S C 0.597 174.994 174.600 -0.338 0.000 1.084 160 S CA -0.509 57.432 58.200 -0.431 0.000 1.107 160 S CB 1.886 64.502 63.200 -0.974 0.000 0.981 160 S HN 0.089 nan 8.310 nan 0.000 0.466 161 Q N 2.813 122.496 119.800 -0.195 0.000 2.135 161 Q HA -0.162 4.114 4.340 -0.107 0.000 0.204 161 Q C 1.797 177.738 176.000 -0.098 0.000 0.981 161 Q CA 1.790 57.531 55.803 -0.103 0.000 0.856 161 Q CB -0.161 28.541 28.738 -0.058 0.000 0.902 161 Q HN 0.829 nan 8.270 nan 0.000 0.425 162 E N -1.046 119.042 120.200 -0.186 0.000 2.086 162 E HA -0.292 3.994 4.350 -0.107 0.000 0.200 162 E C 1.741 178.278 176.600 -0.104 0.000 1.012 162 E CA 1.648 57.957 56.400 -0.151 0.000 0.812 162 E CB -0.173 29.363 29.700 -0.273 0.000 0.743 162 E HN 0.712 nan 8.360 nan 0.000 0.453 163 H N -0.722 118.121 119.070 -0.379 0.000 2.321 163 H HA -0.141 4.357 4.556 -0.098 0.000 0.300 163 H C 2.114 177.502 175.328 0.100 0.000 1.087 163 H CA 0.988 56.893 56.048 -0.238 0.000 1.319 163 H CB 0.127 29.749 29.762 -0.233 0.000 1.379 163 H HN 0.205 nan 8.280 nan 0.000 0.501 164 I N 1.270 121.950 120.570 0.184 0.000 2.353 164 I HA -0.192 3.914 4.170 -0.107 0.000 0.248 164 I C 1.678 177.931 176.117 0.228 0.000 1.119 164 I CA 0.964 62.378 61.300 0.190 0.000 1.417 164 I CB -0.903 37.152 38.000 0.092 0.000 1.078 164 I HN 0.241 nan 8.210 nan 0.000 0.421 165 D N -0.169 120.333 120.400 0.170 0.000 2.133 165 D HA -0.272 4.304 4.640 -0.107 0.000 0.195 165 D C 2.129 178.544 176.300 0.191 0.000 0.997 165 D CA 1.379 55.472 54.000 0.154 0.000 0.840 165 D CB -0.418 40.460 40.800 0.129 0.000 0.947 165 D HN 0.394 nan 8.370 nan 0.000 0.452 166 Y N 0.233 120.650 120.300 0.195 0.000 2.220 166 Y HA -0.172 4.327 4.550 -0.084 0.000 0.291 166 Y C 2.150 178.116 175.900 0.111 0.000 1.129 166 Y CA 1.026 59.241 58.100 0.193 0.000 1.161 166 Y CB -0.551 38.134 38.460 0.376 0.000 0.997 166 Y HN -0.076 nan 8.280 nan 0.000 0.522 167 F N 1.276 121.246 119.950 0.032 0.000 2.091 167 F HA -0.269 4.191 4.527 -0.112 0.000 0.299 167 F C 2.018 177.705 175.800 -0.188 0.000 1.103 167 F CA 2.359 60.282 58.000 -0.128 0.000 1.228 167 F CB -0.561 38.401 39.000 -0.064 0.000 0.984 167 F HN 0.049 nan 8.300 nan 0.000 0.477 168 D N 0.257 120.622 120.400 -0.058 0.000 2.117 168 D HA -0.165 4.411 4.640 -0.107 0.000 0.197 168 D C 2.468 178.621 176.300 -0.246 0.000 0.987 168 D CA 2.128 56.055 54.000 -0.122 0.000 0.829 168 D CB -0.756 40.071 40.800 0.046 0.000 0.961 168 D HN 0.399 nan 8.370 nan 0.000 0.460 169 V N -0.407 119.371 119.914 -0.227 0.000 2.970 169 V HA -0.047 4.009 4.120 -0.107 0.000 0.260 169 V C 1.828 177.725 176.094 -0.328 0.000 1.100 169 V CA 1.807 63.974 62.300 -0.222 0.000 1.122 169 V CB -1.085 30.655 31.823 -0.139 0.000 0.721 169 V HN 0.169 nan 8.190 nan 0.000 0.483 170 T N -3.666 110.583 114.554 -0.508 0.000 3.122 170 T HA 0.275 4.561 4.350 -0.107 0.000 0.250 170 T C 0.805 175.228 174.700 -0.461 0.000 1.067 170 T CA 0.082 61.881 62.100 -0.503 0.000 0.966 170 T CB -1.207 67.263 68.868 -0.664 0.000 1.002 170 T HN 0.526 nan 8.240 nan 0.000 0.542 171 C N 0.000 119.012 119.300 -0.480 0.000 2.653 171 C HA 0.000 4.396 4.460 -0.107 0.000 0.325 171 C CA 0.000 58.784 59.018 -0.390 0.000 1.963 171 C CB 0.000 27.533 27.740 -0.345 0.000 2.134 171 C HN 0.000 nan 8.230 nan 0.000 0.568