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 2zgp_1_B DATA FIRST_RESID 1 DATA SEQUENCE QGVNIYNISA GTSVDLAAPV TTGDGVTFFS SALNLNAGAG NPNNTTLNLF DATA SEQUENCE AENGAYLLHI AFRLQENVII FNSRQPDGPW LVEQRVSDVA NQFAGIDGKA DATA SEQUENCE MVTVFDHGDK YQVVINEKTV IQYTKQISGL TSSLSYNATE ETSIFSTVVE DATA SEQUENCE AVTYTGLA 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.028 176.000 0.046 0.000 1.003 1 Q CA 0.000 55.840 55.803 0.062 0.000 1.022 1 Q CB 0.000 28.792 28.738 0.090 0.000 1.108 2 G N -0.285 108.541 108.800 0.043 0.000 2.690 2 G HA2 0.685 4.590 3.960 -0.091 0.000 0.291 2 G HA3 0.685 4.590 3.960 -0.091 0.000 0.291 2 G C -1.701 173.172 174.900 -0.045 0.000 1.403 2 G CA -0.446 44.656 45.100 0.004 0.000 0.864 2 G HN 0.268 nan 8.290 nan 0.000 0.480 3 V N 1.309 121.164 119.914 -0.098 0.000 2.531 3 V HA 0.518 4.583 4.120 -0.091 0.000 0.301 3 V C -0.681 175.307 176.094 -0.177 0.000 1.034 3 V CA -1.013 61.155 62.300 -0.219 0.000 0.865 3 V CB 1.701 33.398 31.823 -0.210 0.000 0.995 3 V HN 0.695 nan 8.190 nan 0.000 0.424 4 N N 4.452 123.043 118.700 -0.181 0.000 2.296 4 N HA 0.659 5.345 4.740 -0.091 0.000 0.294 4 N C -1.364 174.060 175.510 -0.144 0.000 1.033 4 N CA -0.460 52.499 53.050 -0.151 0.000 0.839 4 N CB 2.928 41.442 38.487 0.045 0.000 1.395 4 N HN 0.506 nan 8.380 nan 0.000 0.479 5 I N 2.572 122.958 120.570 -0.307 0.000 2.406 5 I HA 0.362 4.477 4.170 -0.091 0.000 0.290 5 I C -1.287 174.649 176.117 -0.303 0.000 0.999 5 I CA -0.678 60.517 61.300 -0.175 0.000 1.124 5 I CB 0.969 38.883 38.000 -0.144 0.000 1.289 5 I HN 0.357 nan 8.210 nan 0.000 0.441 6 Y N 4.234 124.516 120.300 -0.029 0.000 2.346 6 Y HA 0.373 4.868 4.550 -0.093 0.000 0.332 6 Y C -0.113 175.802 175.900 0.025 0.000 0.985 6 Y CA -1.132 56.968 58.100 -0.001 0.000 1.112 6 Y CB 1.229 39.692 38.460 0.005 0.000 1.170 6 Y HN 0.441 nan 8.280 nan 0.000 0.447 7 N N 4.801 123.596 118.700 0.159 0.000 2.422 7 N HA 0.390 5.076 4.740 -0.091 0.000 0.264 7 N C -0.845 174.761 175.510 0.160 0.000 1.063 7 N CA -0.044 53.083 53.050 0.127 0.000 0.959 7 N CB 1.355 39.888 38.487 0.076 0.000 1.087 7 N HN 0.604 nan 8.380 nan 0.000 0.483 8 I N 1.321 122.002 120.570 0.185 0.000 2.382 8 I HA 0.165 4.281 4.170 -0.091 0.000 0.285 8 I C 0.253 176.544 176.117 0.290 0.000 1.007 8 I CA -0.544 60.895 61.300 0.232 0.000 1.142 8 I CB 1.254 39.429 38.000 0.292 0.000 1.289 8 I HN 0.160 nan 8.210 nan 0.000 0.453 9 S N 4.246 120.072 115.700 0.210 0.000 2.565 9 S HA 0.455 4.871 4.470 -0.091 0.000 0.274 9 S C 0.552 175.235 174.600 0.139 0.000 1.309 9 S CA -0.700 57.612 58.200 0.188 0.000 1.043 9 S CB 1.390 64.650 63.200 0.100 0.000 0.939 9 S HN 0.737 nan 8.310 nan 0.000 0.504 10 A N 1.852 124.698 122.820 0.044 0.000 2.580 10 A HA 0.430 4.696 4.320 -0.091 0.000 0.244 10 A C 1.530 178.983 177.584 -0.219 0.000 1.045 10 A CA 0.525 52.338 52.037 -0.375 0.000 0.761 10 A CB -1.179 17.627 19.000 -0.322 0.000 0.962 10 A HN 1.771 nan 8.150 nan 0.000 0.512 11 G N 1.635 110.284 108.800 -0.252 0.000 2.194 11 G HA2 -0.139 3.766 3.960 -0.091 0.000 0.236 11 G HA3 -0.139 3.766 3.960 -0.091 0.000 0.236 11 G C 0.608 175.484 174.900 -0.039 0.000 0.987 11 G CA 0.935 45.968 45.100 -0.110 0.000 0.635 11 G HN 2.170 nan 8.290 nan 0.000 0.520 12 T N -1.324 113.225 114.554 -0.009 0.000 2.922 12 T HA 0.857 5.153 4.350 -0.091 0.000 0.281 12 T C 0.327 175.055 174.700 0.045 0.000 1.005 12 T CA 0.683 62.794 62.100 0.018 0.000 0.982 12 T CB 2.140 71.030 68.868 0.037 0.000 1.158 12 T HN 1.626 nan 8.240 nan 0.000 0.566 13 S N -1.024 114.686 115.700 0.017 0.000 2.732 13 S HA 0.842 5.258 4.470 -0.091 0.000 0.293 13 S C -1.151 173.455 174.600 0.010 0.000 1.159 13 S CA -0.721 57.485 58.200 0.009 0.000 0.847 13 S CB 1.510 64.639 63.200 -0.118 0.000 1.169 13 S HN 1.420 nan 8.310 nan 0.000 0.501 14 V N 0.519 120.425 119.914 -0.012 0.000 3.048 14 V HA 0.479 4.545 4.120 -0.091 0.000 0.303 14 V C -2.078 173.973 176.094 -0.072 0.000 1.214 14 V CA -0.686 61.607 62.300 -0.012 0.000 0.984 14 V CB 2.206 34.050 31.823 0.036 0.000 1.054 14 V HN 1.033 nan 8.190 nan 0.000 0.430 15 D N 4.705 125.092 120.400 -0.021 0.000 2.256 15 D HA 0.458 5.043 4.640 -0.091 0.000 0.250 15 D C -0.099 176.194 176.300 -0.011 0.000 1.093 15 D CA 0.191 54.178 54.000 -0.021 0.000 0.882 15 D CB 1.536 42.346 40.800 0.017 0.000 1.185 15 D HN 0.482 nan 8.370 nan 0.000 0.437 16 L N 1.536 122.719 121.223 -0.067 0.000 2.349 16 L HA 0.312 4.598 4.340 -0.091 0.000 0.275 16 L C 1.467 178.425 176.870 0.145 0.000 1.115 16 L CA -0.593 54.230 54.840 -0.029 0.000 0.820 16 L CB 1.205 43.203 42.059 -0.100 0.000 1.135 16 L HN 0.459 nan 8.230 nan 0.000 0.445 17 A N 2.983 125.974 122.820 0.285 0.000 2.016 17 A HA 0.295 4.560 4.320 -0.091 0.000 0.217 17 A C 0.981 178.628 177.584 0.105 0.000 1.162 17 A CA 1.099 53.228 52.037 0.153 0.000 0.662 17 A CB -0.039 19.027 19.000 0.111 0.000 0.812 17 A HN 0.715 nan 8.150 nan 0.000 0.450 18 A N 0.736 123.629 122.820 0.122 0.000 2.335 18 A HA 0.648 4.913 4.320 -0.091 0.000 0.304 18 A C -2.947 174.676 177.584 0.066 0.000 1.118 18 A CA -1.793 50.292 52.037 0.080 0.000 0.757 18 A CB 0.942 19.985 19.000 0.072 0.000 1.188 18 A HN 0.150 nan 8.150 nan 0.000 0.460 19 P HA 0.231 nan 4.420 nan 0.000 0.275 19 P C -0.335 177.000 177.300 0.058 0.000 1.227 19 P CA -0.014 63.115 63.100 0.049 0.000 0.781 19 P CB 1.172 32.904 31.700 0.052 0.000 0.906 20 V N 3.203 123.151 119.914 0.057 0.000 2.455 20 V HA 0.283 4.348 4.120 -0.091 0.000 0.273 20 V C 1.018 177.179 176.094 0.110 0.000 1.045 20 V CA 0.677 63.024 62.300 0.078 0.000 0.976 20 V CB 0.696 32.554 31.823 0.058 0.000 0.993 20 V HN 0.734 nan 8.190 nan 0.000 0.475 21 T N 2.876 117.501 114.554 0.118 0.000 2.742 21 T HA 0.338 4.633 4.350 -0.091 0.000 0.282 21 T C -0.001 174.780 174.700 0.135 0.000 1.025 21 T CA -0.373 61.799 62.100 0.120 0.000 1.020 21 T CB 1.704 70.627 68.868 0.091 0.000 1.317 21 T HN 0.636 nan 8.240 nan 0.000 0.538 22 T N 1.662 116.286 114.554 0.116 0.000 2.891 22 T HA 0.354 4.650 4.350 -0.091 0.000 0.296 22 T C 1.382 176.167 174.700 0.142 0.000 1.025 22 T CA 1.631 63.805 62.100 0.124 0.000 1.149 22 T CB -0.273 68.647 68.868 0.087 0.000 1.007 22 T HN 1.252 nan 8.240 nan 0.000 0.528 23 G N 3.199 112.116 108.800 0.195 0.000 2.199 23 G HA2 -0.202 3.704 3.960 -0.091 0.000 0.254 23 G HA3 -0.202 3.704 3.960 -0.091 0.000 0.254 23 G C -0.047 174.984 174.900 0.218 0.000 0.982 23 G CA 0.032 45.250 45.100 0.196 0.000 0.632 23 G HN 0.676 nan 8.290 nan 0.000 0.529 24 D N 0.161 120.690 120.400 0.214 0.000 2.478 24 D HA 0.678 5.264 4.640 -0.091 0.000 0.263 24 D C 0.705 177.149 176.300 0.239 0.000 1.153 24 D CA 0.793 54.921 54.000 0.213 0.000 1.038 24 D CB 1.291 42.187 40.800 0.161 0.000 1.120 24 D HN 0.849 nan 8.370 nan 0.000 0.564 25 G N -1.312 107.606 108.800 0.197 0.000 2.720 25 G HA2 0.539 4.444 3.960 -0.091 0.000 0.295 25 G HA3 0.539 4.444 3.960 -0.091 0.000 0.295 25 G C -1.511 173.408 174.900 0.031 0.000 1.437 25 G CA -0.608 44.533 45.100 0.068 0.000 0.886 25 G HN 0.281 nan 8.290 nan 0.000 0.509 26 V N -0.199 119.621 119.914 -0.156 0.000 2.735 26 V HA 0.849 4.914 4.120 -0.091 0.000 0.310 26 V C -0.279 175.578 176.094 -0.396 0.000 1.061 26 V CA -0.887 61.253 62.300 -0.268 0.000 0.913 26 V CB 1.909 33.462 31.823 -0.450 0.000 1.005 26 V HN 0.813 nan 8.190 nan 0.000 0.428 27 T N 3.920 118.222 114.554 -0.419 0.000 2.906 27 T HA 0.599 4.894 4.350 -0.091 0.000 0.302 27 T C -0.788 173.465 174.700 -0.745 0.000 1.002 27 T CA -0.121 61.649 62.100 -0.550 0.000 0.988 27 T CB 0.517 69.083 68.868 -0.504 0.000 0.972 27 T HN 0.341 nan 8.240 nan 0.000 0.447 28 F N 2.847 122.495 119.950 -0.502 0.000 2.420 28 F HA 0.564 5.037 4.527 -0.090 0.000 0.352 28 F C 0.014 175.415 175.800 -0.664 0.000 1.108 28 F CA -1.158 56.585 58.000 -0.428 0.000 1.162 28 F CB 0.301 39.103 39.000 -0.331 0.000 1.118 28 F HN 0.443 nan 8.300 nan 0.000 0.510 29 F N 1.536 121.424 119.950 -0.102 0.000 2.444 29 F HA 0.443 4.913 4.527 -0.094 0.000 0.342 29 F C 0.294 175.926 175.800 -0.279 0.000 1.121 29 F CA -0.687 57.207 58.000 -0.177 0.000 0.997 29 F CB 1.889 40.829 39.000 -0.101 0.000 1.130 29 F HN 0.357 nan 8.300 nan 0.000 0.454 30 S N 0.879 116.437 115.700 -0.237 0.000 2.454 30 S HA 0.316 4.732 4.470 -0.091 0.000 0.306 30 S C 0.693 175.234 174.600 -0.099 0.000 1.100 30 S CA -0.455 57.574 58.200 -0.285 0.000 1.087 30 S CB 1.109 63.950 63.200 -0.599 0.000 1.019 30 S HN 0.694 nan 8.310 nan 0.000 0.480 31 S N 3.158 118.830 115.700 -0.047 0.000 2.603 31 S HA 0.480 4.895 4.470 -0.091 0.000 0.220 31 S C 0.552 175.147 174.600 -0.009 0.000 0.967 31 S CA 0.070 58.261 58.200 -0.016 0.000 0.920 31 S CB -0.175 63.020 63.200 -0.007 0.000 0.773 31 S HN 1.005 nan 8.310 nan 0.000 0.529 32 A N 0.513 123.328 122.820 -0.009 0.000 2.527 32 A HA 0.810 5.076 4.320 -0.091 0.000 0.293 32 A C -1.369 176.217 177.584 0.003 0.000 1.117 32 A CA -0.781 51.257 52.037 0.002 0.000 0.723 32 A CB 1.359 20.367 19.000 0.014 0.000 1.313 32 A HN 0.408 nan 8.150 nan 0.000 0.411 33 L N 1.511 122.714 121.223 -0.033 0.000 2.491 33 L HA 0.411 4.697 4.340 -0.091 0.000 0.267 33 L C -1.548 175.257 176.870 -0.109 0.000 0.971 33 L CA -0.542 54.235 54.840 -0.104 0.000 0.857 33 L CB 1.695 43.675 42.059 -0.131 0.000 1.226 33 L HN 0.838 nan 8.230 nan 0.000 0.408 34 N N 5.130 123.746 118.700 -0.141 0.000 2.800 34 N HA 0.320 5.005 4.740 -0.091 0.000 0.240 34 N C 0.637 176.068 175.510 -0.131 0.000 1.096 34 N CA -0.418 52.568 53.050 -0.108 0.000 0.877 34 N CB 1.255 39.695 38.487 -0.079 0.000 1.138 34 N HN 0.531 nan 8.380 nan 0.000 0.509 35 L N 0.202 121.361 121.223 -0.105 0.000 2.610 35 L HA 0.115 4.400 4.340 -0.091 0.000 0.232 35 L C 0.307 177.149 176.870 -0.046 0.000 1.149 35 L CA 0.752 55.545 54.840 -0.078 0.000 0.872 35 L CB -0.155 41.882 42.059 -0.038 0.000 0.992 35 L HN 0.441 nan 8.230 nan 0.000 0.447 36 N N -0.610 118.063 118.700 -0.045 0.000 2.338 36 N HA 0.205 4.891 4.740 -0.091 0.000 0.251 36 N C 1.489 176.977 175.510 -0.036 0.000 1.199 36 N CA 0.058 53.090 53.050 -0.031 0.000 0.879 36 N CB 0.774 39.249 38.487 -0.021 0.000 1.159 36 N HN 0.122 nan 8.380 nan 0.000 0.514 37 A N 0.709 123.498 122.820 -0.051 0.000 1.978 37 A HA 0.248 4.514 4.320 -0.091 0.000 0.220 37 A C 1.353 178.913 177.584 -0.038 0.000 1.170 37 A CA 1.677 53.683 52.037 -0.051 0.000 0.636 37 A CB -0.368 18.587 19.000 -0.075 0.000 0.810 37 A HN 0.440 nan 8.150 nan 0.000 0.448 38 G N -2.921 105.857 108.800 -0.035 0.000 2.318 38 G HA2 0.469 4.375 3.960 -0.091 0.000 0.367 38 G HA3 0.469 4.375 3.960 -0.091 0.000 0.367 38 G C -0.217 174.666 174.900 -0.028 0.000 1.260 38 G CA -0.327 44.757 45.100 -0.028 0.000 1.055 38 G HN 1.515 nan 8.290 nan 0.000 0.484 39 A N 0.192 122.998 122.820 -0.024 0.000 2.302 39 A HA 0.763 5.028 4.320 -0.091 0.000 0.295 39 A C 1.038 178.606 177.584 -0.027 0.000 1.235 39 A CA 1.092 53.115 52.037 -0.024 0.000 0.876 39 A CB 0.151 19.139 19.000 -0.019 0.000 1.133 39 A HN 2.251 nan 8.150 nan 0.000 0.533 40 G N 0.855 109.636 108.800 -0.031 0.000 2.588 40 G HA2 0.425 4.331 3.960 -0.091 0.000 0.281 40 G HA3 0.425 4.331 3.960 -0.091 0.000 0.281 40 G C -0.229 174.654 174.900 -0.028 0.000 1.236 40 G CA -0.491 44.589 45.100 -0.032 0.000 0.969 40 G HN 0.658 nan 8.290 nan 0.000 0.504 41 N N 0.159 118.844 118.700 -0.025 0.000 2.711 41 N HA 0.307 4.993 4.740 -0.091 0.000 0.263 41 N C -1.676 173.823 175.510 -0.019 0.000 1.667 41 N CA -0.716 52.322 53.050 -0.020 0.000 0.785 41 N CB 1.757 40.236 38.487 -0.013 0.000 1.231 41 N HN 0.358 nan 8.380 nan 0.000 0.503 42 P HA 0.176 nan 4.420 nan 0.000 0.267 42 P C -0.766 176.504 177.300 -0.050 0.000 1.289 42 P CA 0.088 63.162 63.100 -0.044 0.000 0.866 42 P CB 0.537 32.203 31.700 -0.058 0.000 1.309 43 N N 0.864 119.538 118.700 -0.044 0.000 2.499 43 N HA 0.139 4.824 4.740 -0.091 0.000 0.281 43 N C 0.848 176.336 175.510 -0.037 0.000 1.098 43 N CA -0.555 52.468 53.050 -0.045 0.000 0.979 43 N CB 0.809 39.277 38.487 -0.032 0.000 1.121 43 N HN -0.051 nan 8.380 nan 0.000 0.466 44 N N 0.322 118.999 118.700 -0.039 0.000 2.402 44 N HA 0.043 4.728 4.740 -0.091 0.000 0.174 44 N C -0.407 175.059 175.510 -0.073 0.000 1.027 44 N CA 0.977 53.992 53.050 -0.059 0.000 0.891 44 N CB 0.581 39.022 38.487 -0.075 0.000 1.016 44 N HN 0.484 nan 8.380 nan 0.000 0.439 45 T N -0.256 114.271 114.554 -0.045 0.000 2.942 45 T HA 0.364 4.660 4.350 -0.091 0.000 0.327 45 T C -0.892 173.867 174.700 0.098 0.000 1.360 45 T CA -0.738 61.351 62.100 -0.019 0.000 1.055 45 T CB 2.366 71.088 68.868 -0.243 0.000 1.261 45 T HN 0.121 nan 8.240 nan 0.000 0.485 46 T N 0.395 115.027 114.554 0.129 0.000 2.933 46 T HA 0.788 5.084 4.350 -0.091 0.000 0.305 46 T C -1.314 173.463 174.700 0.130 0.000 1.092 46 T CA -0.880 61.272 62.100 0.087 0.000 1.008 46 T CB 0.969 69.872 68.868 0.059 0.000 1.102 46 T HN 0.466 nan 8.240 nan 0.000 0.469 47 L N 2.800 124.016 121.223 -0.011 0.000 2.365 47 L HA 0.661 4.947 4.340 -0.091 0.000 0.273 47 L C -0.460 176.338 176.870 -0.120 0.000 1.000 47 L CA -0.981 53.734 54.840 -0.208 0.000 0.819 47 L CB 1.832 43.524 42.059 -0.612 0.000 1.284 47 L HN 0.720 nan 8.230 nan 0.000 0.418 48 N N 3.231 121.932 118.700 0.002 0.000 2.357 48 N HA 0.665 5.351 4.740 -0.091 0.000 0.284 48 N C -1.613 173.866 175.510 -0.051 0.000 1.236 48 N CA -0.630 52.404 53.050 -0.026 0.000 0.774 48 N CB 2.985 41.469 38.487 -0.004 0.000 1.534 48 N HN 0.197 nan 8.380 nan 0.000 0.478 49 L N 1.590 122.641 121.223 -0.287 0.000 2.372 49 L HA 0.542 4.827 4.340 -0.091 0.000 0.274 49 L C -1.053 175.605 176.870 -0.354 0.000 0.988 49 L CA -0.263 54.474 54.840 -0.173 0.000 0.833 49 L CB 0.808 42.762 42.059 -0.176 0.000 1.236 49 L HN 0.442 nan 8.230 nan 0.000 0.410 50 F N 1.166 121.091 119.950 -0.042 0.000 2.557 50 F HA 0.898 5.371 4.527 -0.090 0.000 0.336 50 F C 0.620 176.409 175.800 -0.019 0.000 1.058 50 F CA -0.797 57.159 58.000 -0.073 0.000 0.988 50 F CB 1.424 40.329 39.000 -0.159 0.000 1.275 50 F HN 0.475 nan 8.300 nan 0.000 0.488 51 A N 0.135 123.068 122.820 0.189 0.000 2.309 51 A HA 0.548 4.814 4.320 -0.091 0.000 0.317 51 A C 0.984 178.623 177.584 0.092 0.000 1.134 51 A CA -0.563 51.546 52.037 0.120 0.000 0.866 51 A CB 0.660 19.721 19.000 0.101 0.000 1.329 51 A HN 0.727 nan 8.150 nan 0.000 0.477 52 E N 1.191 121.426 120.200 0.059 0.000 2.045 52 E HA -0.314 3.981 4.350 -0.091 0.000 0.212 52 E C 1.557 178.171 176.600 0.024 0.000 1.039 52 E CA 2.166 58.586 56.400 0.032 0.000 0.860 52 E CB -0.760 28.956 29.700 0.027 0.000 0.776 52 E HN 0.856 nan 8.360 nan 0.000 0.467 53 N N 0.351 119.070 118.700 0.031 0.000 2.314 53 N HA -0.194 4.492 4.740 -0.091 0.000 0.191 53 N C 1.317 176.840 175.510 0.022 0.000 1.007 53 N CA 2.165 55.229 53.050 0.024 0.000 0.883 53 N CB -0.576 37.930 38.487 0.031 0.000 0.969 53 N HN 0.396 nan 8.380 nan 0.000 0.441 54 G N -2.240 106.586 108.800 0.043 0.000 2.179 54 G HA2 -0.098 3.808 3.960 -0.091 0.000 0.220 54 G HA3 -0.098 3.808 3.960 -0.091 0.000 0.220 54 G C 0.204 175.186 174.900 0.136 0.000 0.990 54 G CA 0.217 45.346 45.100 0.048 0.000 0.646 54 G HN 0.864 nan 8.290 nan 0.000 0.517 55 A N -0.228 122.660 122.820 0.113 0.000 2.498 55 A HA 0.531 4.797 4.320 -0.091 0.000 0.239 55 A C 0.041 177.667 177.584 0.069 0.000 1.068 55 A CA 0.136 52.238 52.037 0.109 0.000 0.766 55 A CB 0.100 19.156 19.000 0.093 0.000 1.003 55 A HN 0.727 nan 8.150 nan 0.000 0.497 56 Y N 3.043 123.328 120.300 -0.025 0.000 2.616 56 Y HA 0.152 4.647 4.550 -0.092 0.000 0.350 56 Y C 1.011 176.883 175.900 -0.046 0.000 1.119 56 Y CA -0.141 57.845 58.100 -0.190 0.000 1.467 56 Y CB 0.299 38.687 38.460 -0.120 0.000 1.287 56 Y HN 0.616 nan 8.280 nan 0.000 0.504 57 L N 2.596 123.850 121.223 0.051 0.000 2.046 57 L HA -0.128 4.157 4.340 -0.091 0.000 0.208 57 L C 0.202 177.236 176.870 0.273 0.000 1.077 57 L CA 1.295 56.261 54.840 0.209 0.000 0.747 57 L CB -0.505 41.695 42.059 0.235 0.000 0.896 57 L HN 0.471 nan 8.230 nan 0.000 0.432 58 L N -1.826 119.439 121.223 0.070 0.000 2.505 58 L HA 0.368 4.654 4.340 -0.091 0.000 0.266 58 L C -1.277 175.601 176.870 0.012 0.000 0.954 58 L CA -0.568 54.255 54.840 -0.029 0.000 0.852 58 L CB 1.391 43.278 42.059 -0.286 0.000 1.282 58 L HN 0.131 nan 8.230 nan 0.000 0.403 59 H N 5.433 124.474 119.070 -0.047 0.000 2.673 59 H HA 0.589 5.090 4.556 -0.091 0.000 0.293 59 H C -1.171 174.013 175.328 -0.240 0.000 1.065 59 H CA -0.440 55.587 56.048 -0.035 0.000 1.236 59 H CB 0.616 30.401 29.762 0.038 0.000 1.389 59 H HN 0.597 nan 8.280 nan 0.000 0.481 60 I N 4.844 125.077 120.570 -0.562 0.000 2.291 60 I HA 0.407 4.523 4.170 -0.091 0.000 0.290 60 I C -0.137 175.490 176.117 -0.818 0.000 1.050 60 I CA -0.585 60.247 61.300 -0.779 0.000 1.245 60 I CB 0.929 38.640 38.000 -0.482 0.000 1.405 60 I HN 0.667 nan 8.210 nan 0.000 0.478 61 A N 7.376 129.606 122.820 -0.984 0.000 2.291 61 A HA 0.727 4.992 4.320 -0.091 0.000 0.311 61 A C -0.873 176.358 177.584 -0.589 0.000 1.224 61 A CA -0.360 51.288 52.037 -0.648 0.000 0.821 61 A CB 0.345 18.992 19.000 -0.588 0.000 1.172 61 A HN 0.503 nan 8.150 nan 0.000 0.494 62 F N 1.530 121.290 119.950 -0.316 0.000 2.404 62 F HA 0.577 5.048 4.527 -0.093 0.000 0.345 62 F C 1.010 176.699 175.800 -0.187 0.000 1.110 62 F CA 0.113 57.973 58.000 -0.234 0.000 1.130 62 F CB 1.488 40.350 39.000 -0.229 0.000 1.129 62 F HN 0.497 nan 8.300 nan 0.000 0.500 63 R N 4.389 124.885 120.500 -0.006 0.000 2.507 63 R HA 0.342 4.627 4.340 -0.091 0.000 0.298 63 R C 0.256 176.552 176.300 -0.006 0.000 1.087 63 R CA -0.444 55.639 56.100 -0.028 0.000 0.917 63 R CB 1.426 31.683 30.300 -0.072 0.000 1.173 63 R HN 0.710 nan 8.270 nan 0.000 0.472 64 L N 1.291 122.512 121.223 -0.004 0.000 2.005 64 L HA -0.206 4.079 4.340 -0.091 0.000 0.207 64 L C 2.128 178.994 176.870 -0.007 0.000 1.072 64 L CA 1.310 56.150 54.840 -0.000 0.000 0.744 64 L CB -0.257 41.792 42.059 -0.015 0.000 0.895 64 L HN 0.583 nan 8.230 nan 0.000 0.433 65 Q N 0.303 120.094 119.800 -0.016 0.000 2.061 65 Q HA -0.257 4.028 4.340 -0.091 0.000 0.204 65 Q C 1.879 177.869 176.000 -0.017 0.000 0.984 65 Q CA 1.651 57.445 55.803 -0.016 0.000 0.846 65 Q CB -0.318 28.408 28.738 -0.020 0.000 0.902 65 Q HN 0.588 nan 8.270 nan 0.000 0.421 66 E N 0.631 120.816 120.200 -0.024 0.000 2.502 66 E HA -0.044 4.252 4.350 -0.091 0.000 0.194 66 E C -0.170 176.417 176.600 -0.023 0.000 1.062 66 E CA -0.394 55.989 56.400 -0.029 0.000 0.867 66 E CB 0.063 29.736 29.700 -0.045 0.000 0.888 66 E HN 0.213 nan 8.360 nan 0.000 0.510 67 N N 1.016 119.709 118.700 -0.012 0.000 2.650 67 N HA -0.189 4.497 4.740 -0.091 0.000 0.272 67 N C -1.599 173.907 175.510 -0.007 0.000 1.058 67 N CA 0.664 53.715 53.050 0.002 0.000 0.765 67 N CB -0.840 37.652 38.487 0.008 0.000 0.902 67 N HN 0.091 nan 8.380 nan 0.000 0.551 68 V N 2.539 122.436 119.914 -0.028 0.000 3.098 68 V HA 0.466 4.532 4.120 -0.091 0.000 0.294 68 V C -1.276 174.731 176.094 -0.145 0.000 1.351 68 V CA -1.013 61.251 62.300 -0.059 0.000 0.999 68 V CB 1.990 33.775 31.823 -0.063 0.000 1.104 68 V HN 0.131 nan 8.190 nan 0.000 0.438 69 I N 6.496 126.951 120.570 -0.192 0.000 2.330 69 I HA 0.457 4.573 4.170 -0.091 0.000 0.286 69 I C -0.049 175.774 176.117 -0.490 0.000 1.025 69 I CA -0.473 60.530 61.300 -0.495 0.000 1.197 69 I CB 0.817 38.505 38.000 -0.518 0.000 1.358 69 I HN 0.392 nan 8.210 nan 0.000 0.467 70 I N 6.919 127.121 120.570 -0.613 0.000 2.440 70 I HA 0.378 4.494 4.170 -0.091 0.000 0.294 70 I C -0.443 175.203 176.117 -0.784 0.000 0.995 70 I CA -0.039 60.989 61.300 -0.453 0.000 1.306 70 I CB 0.707 38.498 38.000 -0.347 0.000 1.407 70 I HN 0.175 nan 8.210 nan 0.000 0.501 71 F N 5.637 125.474 119.950 -0.189 0.000 2.518 71 F HA 0.540 5.014 4.527 -0.089 0.000 0.323 71 F C 0.266 176.073 175.800 0.012 0.000 1.129 71 F CA -0.574 57.316 58.000 -0.184 0.000 0.920 71 F CB 1.251 40.170 39.000 -0.136 0.000 1.160 71 F HN 0.391 nan 8.300 nan 0.000 0.440 72 N N 0.232 119.013 118.700 0.136 0.000 3.439 72 N HA 0.655 5.341 4.740 -0.091 0.000 0.313 72 N C -1.526 174.225 175.510 0.402 0.000 1.598 72 N CA -0.511 52.739 53.050 0.335 0.000 0.830 72 N CB 2.258 40.878 38.487 0.222 0.000 1.849 72 N HN 0.492 nan 8.380 nan 0.000 0.598 73 S N -1.016 114.976 115.700 0.486 0.000 2.643 73 S HA 0.769 5.184 4.470 -0.091 0.000 0.270 73 S C -1.622 173.157 174.600 0.300 0.000 1.166 73 S CA -0.773 57.671 58.200 0.407 0.000 0.815 73 S CB 2.607 66.038 63.200 0.385 0.000 1.139 73 S HN 0.780 nan 8.310 nan 0.000 0.472 74 R N 0.225 120.818 120.500 0.155 0.000 2.833 74 R HA 0.340 4.625 4.340 -0.091 0.000 0.259 74 R C -1.817 174.496 176.300 0.021 0.000 1.047 74 R CA -0.886 55.198 56.100 -0.026 0.000 0.916 74 R CB 0.380 30.411 30.300 -0.449 0.000 1.259 74 R HN 0.438 nan 8.270 nan 0.000 0.482 75 Q N 1.486 121.280 119.800 -0.009 0.000 2.407 75 Q HA 0.231 4.517 4.340 -0.091 0.000 0.214 75 Q C -1.772 174.226 176.000 -0.003 0.000 1.043 75 Q CA -1.849 53.962 55.803 0.014 0.000 0.983 75 Q CB 0.512 29.254 28.738 0.006 0.000 1.211 75 Q HN 0.432 nan 8.270 nan 0.000 0.564 76 P HA -0.200 nan 4.420 nan 0.000 0.212 76 P C 0.485 177.771 177.300 -0.023 0.000 1.174 76 P CA 1.941 65.045 63.100 0.007 0.000 0.934 76 P CB 0.110 31.814 31.700 0.006 0.000 0.791 77 D N -1.398 118.983 120.400 -0.031 0.000 2.463 77 D HA 0.113 4.698 4.640 -0.091 0.000 0.224 77 D C 0.676 176.937 176.300 -0.066 0.000 1.174 77 D CA -0.159 53.814 54.000 -0.045 0.000 0.829 77 D CB -0.398 40.385 40.800 -0.028 0.000 0.993 77 D HN 0.034 nan 8.370 nan 0.000 0.497 78 G N 1.255 110.003 108.800 -0.086 0.000 2.522 78 G HA2 0.518 4.423 3.960 -0.091 0.000 0.304 78 G HA3 0.518 4.423 3.960 -0.091 0.000 0.304 78 G C -2.406 172.389 174.900 -0.176 0.000 1.210 78 G CA -1.097 43.946 45.100 -0.096 0.000 0.960 78 G HN 0.046 nan 8.290 nan 0.000 0.497 79 P HA 0.207 nan 4.420 nan 0.000 0.278 79 P C -0.873 176.343 177.300 -0.140 0.000 1.266 79 P CA -0.696 62.327 63.100 -0.128 0.000 0.807 79 P CB 1.087 32.779 31.700 -0.013 0.000 1.094 80 W N 0.238 121.518 121.300 -0.034 0.000 2.181 80 W HA 0.094 4.699 4.660 -0.092 0.000 0.335 80 W C 0.810 177.329 176.519 0.001 0.000 1.310 80 W CA -0.564 56.757 57.345 -0.040 0.000 1.226 80 W CB -0.081 29.339 29.460 -0.067 0.000 1.155 80 W HN 0.174 nan 8.180 nan 0.000 0.565 81 L N 2.056 123.453 121.223 0.290 0.000 2.867 81 L HA 0.255 4.541 4.340 -0.091 0.000 0.158 81 L C 0.226 177.202 176.870 0.176 0.000 1.387 81 L CA -0.799 54.154 54.840 0.189 0.000 1.696 81 L CB -0.988 41.172 42.059 0.167 0.000 2.480 81 L HN 0.040 nan 8.230 nan 0.000 0.522 82 V N 0.904 120.897 119.914 0.132 0.000 2.405 82 V HA 0.093 4.158 4.120 -0.091 0.000 0.264 82 V C 0.434 176.604 176.094 0.127 0.000 1.048 82 V CA -0.534 61.824 62.300 0.097 0.000 0.966 82 V CB 0.168 32.018 31.823 0.045 0.000 1.015 82 V HN 0.599 nan 8.190 nan 0.000 0.477 83 E N 4.912 125.176 120.200 0.105 0.000 2.392 83 E HA 0.144 4.439 4.350 -0.091 0.000 0.264 83 E C -0.557 176.115 176.600 0.120 0.000 1.024 83 E CA -0.432 56.032 56.400 0.107 0.000 0.903 83 E CB 0.623 30.335 29.700 0.021 0.000 0.963 83 E HN 0.570 nan 8.360 nan 0.000 0.432 84 Q N 2.798 122.718 119.800 0.201 0.000 2.365 84 Q HA 0.454 4.739 4.340 -0.091 0.000 0.269 84 Q C -0.803 175.328 176.000 0.219 0.000 1.061 84 Q CA -0.550 55.367 55.803 0.189 0.000 0.816 84 Q CB 2.072 30.962 28.738 0.253 0.000 1.325 84 Q HN 0.545 nan 8.270 nan 0.000 0.446 85 R N 0.151 120.731 120.500 0.134 0.000 2.803 85 R HA 0.784 5.070 4.340 -0.091 0.000 0.276 85 R C -0.983 175.383 176.300 0.110 0.000 0.978 85 R CA -0.825 55.350 56.100 0.125 0.000 0.939 85 R CB 2.003 32.330 30.300 0.045 0.000 1.179 85 R HN 0.261 nan 8.270 nan 0.000 0.472 86 V N 2.166 122.157 119.914 0.128 0.000 2.498 86 V HA 0.150 4.216 4.120 -0.091 0.000 0.283 86 V C -0.326 175.793 176.094 0.041 0.000 1.015 86 V CA -0.819 61.534 62.300 0.089 0.000 0.867 86 V CB 1.455 33.375 31.823 0.162 0.000 1.025 86 V HN 0.967 nan 8.190 nan 0.000 0.441 87 S N 2.746 118.459 115.700 0.021 0.000 2.592 87 S HA 0.522 4.938 4.470 -0.091 0.000 0.271 87 S C -0.049 174.562 174.600 0.018 0.000 1.326 87 S CA -0.250 57.957 58.200 0.011 0.000 1.024 87 S CB 0.989 64.193 63.200 0.008 0.000 0.921 87 S HN 1.022 nan 8.310 nan 0.000 0.527 88 D N 0.360 120.773 120.400 0.023 0.000 4.465 88 D HA -0.127 4.458 4.640 -0.091 0.000 0.244 88 D C 0.459 176.798 176.300 0.065 0.000 1.062 88 D CA 0.511 54.534 54.000 0.040 0.000 1.227 88 D CB -1.079 39.742 40.800 0.034 0.000 0.829 88 D HN 0.323 nan 8.370 nan 0.000 0.402 89 V N 3.419 123.393 119.914 0.099 0.000 2.244 89 V HA -0.211 3.854 4.120 -0.091 0.000 0.244 89 V C 2.805 179.065 176.094 0.277 0.000 1.042 89 V CA 2.465 64.884 62.300 0.198 0.000 1.006 89 V CB -0.943 31.027 31.823 0.244 0.000 0.641 89 V HN 0.726 nan 8.190 nan 0.000 0.446 90 A N 0.094 123.048 122.820 0.224 0.000 2.032 90 A HA -0.305 3.960 4.320 -0.091 0.000 0.221 90 A C 2.165 179.865 177.584 0.194 0.000 1.165 90 A CA 2.156 54.330 52.037 0.229 0.000 0.645 90 A CB -0.956 18.120 19.000 0.125 0.000 0.807 90 A HN 0.663 nan 8.150 nan 0.000 0.453 91 N N -1.070 117.705 118.700 0.125 0.000 2.354 91 N HA -0.137 4.549 4.740 -0.091 0.000 0.179 91 N C 1.325 176.865 175.510 0.051 0.000 1.021 91 N CA 0.893 53.991 53.050 0.079 0.000 0.887 91 N CB -0.023 38.494 38.487 0.050 0.000 0.974 91 N HN 0.446 nan 8.380 nan 0.000 0.437 92 Q N -0.333 119.472 119.800 0.009 0.000 2.245 92 Q HA -0.006 4.279 4.340 -0.091 0.000 0.201 92 Q C 1.076 176.954 176.000 -0.204 0.000 0.955 92 Q CA 0.830 56.551 55.803 -0.137 0.000 0.870 92 Q CB -0.341 28.241 28.738 -0.260 0.000 0.945 92 Q HN 0.458 nan 8.270 nan 0.000 0.461 93 F N 0.831 120.844 119.950 0.106 0.000 2.765 93 F HA 0.295 4.768 4.527 -0.089 0.000 0.302 93 F C 1.041 176.883 175.800 0.070 0.000 1.111 93 F CA -0.376 57.682 58.000 0.097 0.000 1.359 93 F CB 0.039 39.098 39.000 0.099 0.000 1.097 93 F HN -0.178 nan 8.300 nan 0.000 0.577 94 A N 0.565 123.497 122.820 0.187 0.000 2.567 94 A HA 0.402 4.667 4.320 -0.091 0.000 0.240 94 A C 1.331 178.980 177.584 0.108 0.000 1.053 94 A CA 1.119 53.233 52.037 0.128 0.000 0.755 94 A CB -0.624 18.428 19.000 0.087 0.000 0.978 94 A HN 0.732 nan 8.150 nan 0.000 0.507 95 G N 1.368 110.227 108.800 0.097 0.000 3.180 95 G HA2 -0.044 3.861 3.960 -0.091 0.000 0.197 95 G HA3 -0.044 3.861 3.960 -0.091 0.000 0.197 95 G C 0.203 175.152 174.900 0.083 0.000 1.149 95 G CA 0.072 45.221 45.100 0.082 0.000 0.847 95 G HN 1.971 nan 8.290 nan 0.000 0.469 96 I N -1.316 119.317 120.570 0.106 0.000 2.730 96 I HA 0.810 4.926 4.170 -0.091 0.000 0.298 96 I C -0.318 175.853 176.117 0.090 0.000 1.089 96 I CA -0.996 60.359 61.300 0.091 0.000 1.041 96 I CB 2.337 40.395 38.000 0.097 0.000 1.235 96 I HN -0.014 nan 8.210 nan 0.000 0.423 97 D N 3.874 124.309 120.400 0.059 0.000 3.105 97 D HA 0.113 4.699 4.640 -0.091 0.000 0.291 97 D C 1.909 178.219 176.300 0.018 0.000 1.218 97 D CA 1.154 55.177 54.000 0.039 0.000 1.029 97 D CB -0.030 40.788 40.800 0.030 0.000 1.207 97 D HN 0.864 nan 8.370 nan 0.000 0.437 98 G N 1.388 110.198 108.800 0.017 0.000 2.527 98 G HA2 -0.173 3.733 3.960 -0.091 0.000 0.219 98 G HA3 -0.173 3.733 3.960 -0.091 0.000 0.219 98 G C 0.752 175.654 174.900 0.004 0.000 1.117 98 G CA 1.120 46.224 45.100 0.007 0.000 0.759 98 G HN 0.352 nan 8.290 nan 0.000 0.556 99 K N -2.485 117.923 120.400 0.013 0.000 2.308 99 K HA 0.841 5.106 4.320 -0.091 0.000 0.268 99 K C -1.157 175.458 176.600 0.026 0.000 0.992 99 K CA -0.599 55.694 56.287 0.009 0.000 0.836 99 K CB 1.170 33.684 32.500 0.024 0.000 1.507 99 K HN 0.513 nan 8.250 nan 0.000 0.394 100 A N 0.398 123.230 122.820 0.021 0.000 2.550 100 A HA 0.513 4.779 4.320 -0.091 0.000 0.295 100 A C -1.690 175.880 177.584 -0.024 0.000 1.001 100 A CA -0.826 51.259 52.037 0.080 0.000 0.660 100 A CB 1.107 20.197 19.000 0.150 0.000 1.308 100 A HN 0.837 nan 8.150 nan 0.000 0.426 101 M N 0.168 119.778 119.600 0.017 0.000 2.550 101 M HA 0.873 5.299 4.480 -0.091 0.000 0.292 101 M C -1.892 174.342 176.300 -0.110 0.000 1.221 101 M CA -0.920 54.263 55.300 -0.194 0.000 0.873 101 M CB 2.180 34.634 32.600 -0.243 0.000 1.727 101 M HN 0.573 nan 8.290 nan 0.000 0.459 102 V N 1.572 121.383 119.914 -0.171 0.000 2.482 102 V HA 0.495 4.560 4.120 -0.091 0.000 0.295 102 V C -0.434 175.649 176.094 -0.020 0.000 1.026 102 V CA -0.258 62.054 62.300 0.020 0.000 0.856 102 V CB 1.999 33.933 31.823 0.185 0.000 1.001 102 V HN 1.044 nan 8.190 nan 0.000 0.424 103 T N 4.194 118.685 114.554 -0.105 0.000 2.929 103 T HA 0.706 5.001 4.350 -0.091 0.000 0.284 103 T C -0.575 173.990 174.700 -0.226 0.000 1.014 103 T CA -0.414 61.526 62.100 -0.268 0.000 1.051 103 T CB 1.847 70.445 68.868 -0.449 0.000 1.028 103 T HN 0.354 nan 8.240 nan 0.000 0.485 104 V N 3.390 123.108 119.914 -0.327 0.000 2.524 104 V HA 0.439 4.505 4.120 -0.091 0.000 0.297 104 V C -1.155 174.778 176.094 -0.268 0.000 1.035 104 V CA -0.882 61.296 62.300 -0.203 0.000 0.867 104 V CB 0.994 32.752 31.823 -0.108 0.000 1.004 104 V HN 0.804 nan 8.190 nan 0.000 0.426 105 F N 2.473 122.383 119.950 -0.067 0.000 2.404 105 F HA 0.467 4.981 4.527 -0.021 0.000 0.339 105 F C 0.503 176.189 175.800 -0.190 0.000 1.105 105 F CA -0.404 57.504 58.000 -0.153 0.000 1.087 105 F CB 1.338 40.167 39.000 -0.285 0.000 1.143 105 F HN 0.398 nan 8.300 nan 0.000 0.491 106 D N 2.586 123.093 120.400 0.178 0.000 2.428 106 D HA 0.128 4.713 4.640 -0.091 0.000 0.221 106 D C -0.172 176.224 176.300 0.159 0.000 1.123 106 D CA -0.187 53.950 54.000 0.228 0.000 0.869 106 D CB 0.127 41.114 40.800 0.312 0.000 1.032 106 D HN 0.610 nan 8.370 nan 0.000 0.506 107 H N 2.582 121.729 119.070 0.129 0.000 2.577 107 H HA 0.304 4.815 4.556 -0.074 0.000 0.306 107 H C 1.620 176.945 175.328 -0.005 0.000 1.109 107 H CA -0.269 55.810 56.048 0.051 0.000 1.063 107 H CB 0.707 30.491 29.762 0.036 0.000 1.535 107 H HN 0.676 nan 8.280 nan 0.000 0.532 108 G N 2.155 111.000 108.800 0.075 0.000 5.266 108 G HA2 -0.492 3.413 3.960 -0.091 0.000 0.262 108 G HA3 -0.492 3.413 3.960 -0.091 0.000 0.262 108 G C 1.323 176.191 174.900 -0.053 0.000 1.359 108 G CA 0.927 46.033 45.100 0.010 0.000 0.955 108 G HN 0.600 nan 8.290 nan 0.000 0.754 109 D N 1.332 121.716 120.400 -0.027 0.000 2.346 109 D HA 0.203 4.788 4.640 -0.091 0.000 0.206 109 D C 0.920 177.173 176.300 -0.079 0.000 1.001 109 D CA 1.077 55.045 54.000 -0.053 0.000 0.871 109 D CB 0.144 40.928 40.800 -0.027 0.000 0.943 109 D HN 0.650 nan 8.370 nan 0.000 0.518 110 K N -0.883 119.484 120.400 -0.055 0.000 2.508 110 K HA 0.368 4.634 4.320 -0.091 0.000 0.260 110 K C -1.438 175.146 176.600 -0.026 0.000 0.949 110 K CA -0.751 55.520 56.287 -0.026 0.000 0.834 110 K CB 2.009 34.547 32.500 0.063 0.000 1.365 110 K HN -0.094 nan 8.250 nan 0.000 0.437 111 Y N 1.367 121.759 120.300 0.154 0.000 2.331 111 Y HA 0.159 4.651 4.550 -0.096 0.000 0.338 111 Y C 0.078 176.014 175.900 0.060 0.000 0.976 111 Y CA -0.673 57.475 58.100 0.081 0.000 1.137 111 Y CB 1.948 40.477 38.460 0.115 0.000 1.172 111 Y HN 0.404 nan 8.280 nan 0.000 0.478 112 Q N 4.195 124.100 119.800 0.175 0.000 2.390 112 Q HA 0.372 4.658 4.340 -0.091 0.000 0.249 112 Q C -1.538 174.570 176.000 0.180 0.000 0.996 112 Q CA -0.584 55.329 55.803 0.184 0.000 0.899 112 Q CB 0.898 29.790 28.738 0.257 0.000 1.216 112 Q HN 0.517 nan 8.270 nan 0.000 0.465 113 V N 4.871 124.843 119.914 0.096 0.000 2.406 113 V HA 0.307 4.373 4.120 -0.091 0.000 0.272 113 V C -0.185 175.954 176.094 0.075 0.000 1.043 113 V CA -0.486 61.859 62.300 0.075 0.000 0.915 113 V CB 1.384 33.260 31.823 0.088 0.000 0.988 113 V HN 0.524 nan 8.190 nan 0.000 0.466 114 V N 6.675 126.634 119.914 0.074 0.000 2.487 114 V HA 0.488 4.553 4.120 -0.091 0.000 0.298 114 V C -0.179 175.936 176.094 0.034 0.000 1.028 114 V CA -0.454 61.889 62.300 0.071 0.000 0.860 114 V CB 1.982 33.884 31.823 0.132 0.000 0.991 114 V HN 0.681 nan 8.190 nan 0.000 0.427 115 I N 6.031 126.606 120.570 0.008 0.000 2.306 115 I HA 0.404 4.519 4.170 -0.091 0.000 0.288 115 I C 0.686 176.800 176.117 -0.004 0.000 1.036 115 I CA 0.025 61.307 61.300 -0.030 0.000 1.221 115 I CB 0.543 38.418 38.000 -0.209 0.000 1.385 115 I HN 0.798 nan 8.210 nan 0.000 0.472 116 N N 4.758 123.482 118.700 0.040 0.000 2.639 116 N HA -0.287 4.399 4.740 -0.091 0.000 0.188 116 N C 0.792 176.338 175.510 0.060 0.000 0.541 116 N CA 1.981 55.072 53.050 0.069 0.000 1.646 116 N CB -0.432 38.113 38.487 0.097 0.000 1.456 116 N HN 0.638 nan 8.380 nan 0.000 0.391 117 E N 1.211 121.445 120.200 0.057 0.000 2.465 117 E HA 0.128 4.424 4.350 -0.091 0.000 0.209 117 E C 0.213 176.843 176.600 0.050 0.000 0.951 117 E CA -0.070 56.366 56.400 0.059 0.000 0.997 117 E CB 0.682 30.415 29.700 0.054 0.000 1.025 117 E HN 0.230 nan 8.360 nan 0.000 0.500 118 K N 2.251 122.670 120.400 0.032 0.000 2.285 118 K HA 0.129 4.394 4.320 -0.091 0.000 0.286 118 K C -0.744 175.869 176.600 0.022 0.000 1.072 118 K CA 0.026 56.325 56.287 0.019 0.000 0.913 118 K CB 0.822 33.321 32.500 -0.001 0.000 1.067 118 K HN -0.212 nan 8.250 nan 0.000 0.479 119 T N 3.689 118.264 114.554 0.035 0.000 2.751 119 T HA 0.023 4.319 4.350 -0.091 0.000 0.290 119 T C 1.257 175.958 174.700 0.002 0.000 0.919 119 T CA -0.358 61.767 62.100 0.042 0.000 1.136 119 T CB 0.922 69.823 68.868 0.057 0.000 0.875 119 T HN 0.375 nan 8.240 nan 0.000 0.532 120 V N 4.648 124.552 119.914 -0.017 0.000 2.878 120 V HA 0.343 4.409 4.120 -0.091 0.000 0.250 120 V C 0.685 176.692 176.094 -0.144 0.000 1.075 120 V CA 0.887 63.152 62.300 -0.059 0.000 1.096 120 V CB -0.084 31.723 31.823 -0.025 0.000 0.724 120 V HN 0.788 nan 8.190 nan 0.000 0.467 121 I N -0.885 119.578 120.570 -0.178 0.000 2.771 121 I HA 0.279 4.395 4.170 -0.091 0.000 0.291 121 I C -1.418 174.632 176.117 -0.111 0.000 1.527 121 I CA -0.541 60.614 61.300 -0.242 0.000 1.024 121 I CB 1.959 39.588 38.000 -0.617 0.000 1.388 121 I HN -0.124 nan 8.210 nan 0.000 0.447 122 Q N 6.361 126.130 119.800 -0.052 0.000 2.771 122 Q HA 0.156 4.441 4.340 -0.091 0.000 0.239 122 Q C -1.282 174.744 176.000 0.043 0.000 1.231 122 Q CA -0.357 55.461 55.803 0.026 0.000 1.056 122 Q CB 0.542 29.291 28.738 0.018 0.000 1.284 122 Q HN 0.532 nan 8.270 nan 0.000 0.558 123 Y N 1.668 121.931 120.300 -0.061 0.000 2.637 123 Y HA -0.014 4.479 4.550 -0.094 0.000 0.350 123 Y C 0.128 176.036 175.900 0.013 0.000 1.069 123 Y CA 0.365 58.449 58.100 -0.026 0.000 1.397 123 Y CB 0.526 38.997 38.460 0.018 0.000 1.163 123 Y HN 0.154 nan 8.280 nan 0.000 0.527 124 T N 7.773 122.166 114.554 -0.269 0.000 2.799 124 T HA 0.082 4.377 4.350 -0.091 0.000 0.296 124 T C -0.001 174.495 174.700 -0.341 0.000 0.947 124 T CA -0.440 61.525 62.100 -0.224 0.000 1.141 124 T CB 0.001 68.751 68.868 -0.196 0.000 0.891 124 T HN 0.524 nan 8.240 nan 0.000 0.533 125 K N 3.356 123.675 120.400 -0.134 0.000 2.485 125 K HA 0.008 4.273 4.320 -0.091 0.000 0.277 125 K C 1.238 177.816 176.600 -0.037 0.000 0.990 125 K CA 0.189 56.462 56.287 -0.023 0.000 0.994 125 K CB 0.515 32.959 32.500 -0.093 0.000 0.906 125 K HN 0.661 nan 8.250 nan 0.000 0.488 126 Q N 1.290 121.139 119.800 0.080 0.000 2.352 126 Q HA 0.208 4.493 4.340 -0.091 0.000 0.212 126 Q C -0.016 176.037 176.000 0.089 0.000 0.888 126 Q CA 0.441 56.282 55.803 0.063 0.000 0.934 126 Q CB 0.545 29.354 28.738 0.118 0.000 1.093 126 Q HN 0.512 nan 8.270 nan 0.000 0.523 127 I N 0.546 121.189 120.570 0.120 0.000 2.680 127 I HA 0.177 4.293 4.170 -0.091 0.000 0.291 127 I C -0.367 175.805 176.117 0.091 0.000 1.244 127 I CA -0.711 60.651 61.300 0.104 0.000 1.042 127 I CB 2.251 40.332 38.000 0.135 0.000 1.277 127 I HN -0.064 nan 8.210 nan 0.000 0.423 128 S N 3.598 119.331 115.700 0.055 0.000 2.768 128 S HA 1.030 5.446 4.470 -0.091 0.000 0.300 128 S C 0.041 174.681 174.600 0.067 0.000 1.122 128 S CA -0.150 58.071 58.200 0.035 0.000 0.995 128 S CB 2.147 65.350 63.200 0.005 0.000 1.195 128 S HN 1.443 nan 8.310 nan 0.000 0.547 129 G N -0.812 108.028 108.800 0.065 0.000 2.371 129 G HA2 0.312 4.217 3.960 -0.091 0.000 0.663 129 G HA3 0.312 4.217 3.960 -0.091 0.000 0.663 129 G C -1.530 173.433 174.900 0.105 0.000 1.311 129 G CA -0.557 44.590 45.100 0.078 0.000 0.985 129 G HN 1.340 nan 8.290 nan 0.000 0.566 130 L N -1.128 120.151 121.223 0.094 0.000 2.375 130 L HA 0.800 5.085 4.340 -0.091 0.000 0.271 130 L C 0.805 177.740 176.870 0.108 0.000 1.107 130 L CA -0.889 54.013 54.840 0.102 0.000 0.806 130 L CB 0.564 42.669 42.059 0.078 0.000 1.146 130 L HN 0.527 nan 8.230 nan 0.000 0.447 131 T N 0.956 115.576 114.554 0.110 0.000 2.749 131 T HA 0.304 4.599 4.350 -0.091 0.000 0.295 131 T C 0.935 175.672 174.700 0.062 0.000 0.936 131 T CA -0.229 61.926 62.100 0.092 0.000 1.060 131 T CB 0.870 69.780 68.868 0.070 0.000 0.904 131 T HN 0.746 nan 8.240 nan 0.000 0.500 132 S N 1.911 117.651 115.700 0.067 0.000 2.505 132 S HA 0.231 4.646 4.470 -0.091 0.000 0.216 132 S C 0.618 175.225 174.600 0.012 0.000 1.018 132 S CA -0.327 57.894 58.200 0.035 0.000 0.911 132 S CB 0.542 63.763 63.200 0.036 0.000 0.818 132 S HN 0.567 nan 8.310 nan 0.000 0.497 133 S N 1.572 117.311 115.700 0.066 0.000 2.571 133 S HA 0.648 5.064 4.470 -0.091 0.000 0.284 133 S C -1.413 173.306 174.600 0.198 0.000 1.128 133 S CA -0.586 57.654 58.200 0.068 0.000 0.970 133 S CB 1.840 65.040 63.200 -0.001 0.000 1.039 133 S HN 0.035 nan 8.310 nan 0.000 0.485 134 L N 2.129 123.412 121.223 0.100 0.000 2.330 134 L HA 0.834 5.120 4.340 -0.091 0.000 0.271 134 L C 0.129 177.167 176.870 0.279 0.000 1.013 134 L CA -0.094 54.871 54.840 0.208 0.000 0.816 134 L CB 1.797 43.891 42.059 0.059 0.000 1.287 134 L HN 0.734 nan 8.230 nan 0.000 0.435 135 S N 1.609 117.546 115.700 0.393 0.000 2.533 135 S HA 0.578 4.993 4.470 -0.091 0.000 0.271 135 S C -2.001 172.800 174.600 0.336 0.000 1.143 135 S CA -0.440 57.970 58.200 0.350 0.000 0.891 135 S CB 0.858 64.335 63.200 0.461 0.000 1.105 135 S HN 0.418 nan 8.310 nan 0.000 0.468 136 Y N 4.807 125.192 120.300 0.141 0.000 2.402 136 Y HA 0.567 5.063 4.550 -0.089 0.000 0.325 136 Y C -1.276 174.682 175.900 0.097 0.000 1.009 136 Y CA -1.131 57.023 58.100 0.091 0.000 1.278 136 Y CB 0.640 39.161 38.460 0.102 0.000 1.105 136 Y HN 0.663 nan 8.280 nan 0.000 0.476 137 N N 4.664 123.318 118.700 -0.078 0.000 2.400 137 N HA 0.833 5.519 4.740 -0.091 0.000 0.288 137 N C -1.064 174.280 175.510 -0.277 0.000 1.024 137 N CA -0.057 52.889 53.050 -0.173 0.000 0.894 137 N CB 1.937 40.447 38.487 0.038 0.000 1.173 137 N HN 0.798 nan 8.380 nan 0.000 0.487 138 A N 0.414 123.037 122.820 -0.328 0.000 2.489 138 A HA 0.517 4.782 4.320 -0.091 0.000 0.293 138 A C -0.619 176.854 177.584 -0.186 0.000 1.004 138 A CA -0.849 51.046 52.037 -0.237 0.000 0.626 138 A CB 0.349 19.187 19.000 -0.271 0.000 1.345 138 A HN 0.538 nan 8.150 nan 0.000 0.447 139 T N -1.637 112.853 114.554 -0.107 0.000 2.943 139 T HA 0.592 4.887 4.350 -0.091 0.000 0.284 139 T C 0.458 175.129 174.700 -0.049 0.000 1.015 139 T CA -0.132 61.926 62.100 -0.070 0.000 1.042 139 T CB 1.521 70.362 68.868 -0.045 0.000 1.055 139 T HN 0.570 nan 8.240 nan 0.000 0.500 140 E N -0.050 120.132 120.200 -0.029 0.000 2.510 140 E HA -0.120 4.175 4.350 -0.091 0.000 0.202 140 E C 1.481 178.078 176.600 -0.006 0.000 1.072 140 E CA 0.654 57.050 56.400 -0.006 0.000 0.883 140 E CB 0.187 29.887 29.700 0.000 0.000 0.818 140 E HN 0.883 nan 8.360 nan 0.000 0.548 141 E N -0.056 120.134 120.200 -0.016 0.000 2.290 141 E HA -0.046 4.250 4.350 -0.091 0.000 0.199 141 E C 1.459 178.045 176.600 -0.023 0.000 0.912 141 E CA 0.967 57.357 56.400 -0.016 0.000 0.924 141 E CB 0.428 30.118 29.700 -0.016 0.000 0.901 141 E HN 0.130 nan 8.360 nan 0.000 0.487 142 T N -1.255 113.280 114.554 -0.032 0.000 3.044 142 T HA 0.210 4.505 4.350 -0.091 0.000 0.260 142 T C 0.698 175.361 174.700 -0.060 0.000 1.019 142 T CA -0.109 61.965 62.100 -0.043 0.000 0.921 142 T CB 0.569 69.412 68.868 -0.041 0.000 1.053 142 T HN 0.036 nan 8.240 nan 0.000 0.533 143 S N 1.576 117.246 115.700 -0.049 0.000 2.572 143 S HA 0.276 4.692 4.470 -0.091 0.000 0.279 143 S C 1.426 175.957 174.600 -0.115 0.000 1.341 143 S CA -0.669 57.496 58.200 -0.058 0.000 1.043 143 S CB 0.044 63.275 63.200 0.051 0.000 0.887 143 S HN 0.523 nan 8.310 nan 0.000 0.516 144 I N 0.871 121.270 120.570 -0.284 0.000 3.226 144 I HA 0.327 4.443 4.170 -0.091 0.000 0.277 144 I C -0.392 175.540 176.117 -0.308 0.000 1.243 144 I CA -0.026 61.033 61.300 -0.401 0.000 1.459 144 I CB -0.055 37.537 38.000 -0.680 0.000 1.093 144 I HN 0.279 nan 8.210 nan 0.000 0.453 145 F N 1.923 121.773 119.950 -0.166 0.000 2.461 145 F HA 0.497 4.970 4.527 -0.090 0.000 0.332 145 F C 1.231 177.004 175.800 -0.044 0.000 1.073 145 F CA -1.952 55.946 58.000 -0.170 0.000 1.017 145 F CB 0.845 39.682 39.000 -0.271 0.000 1.301 145 F HN -0.034 nan 8.300 nan 0.000 0.492 146 S N -1.147 114.644 115.700 0.151 0.000 2.580 146 S HA -0.003 4.412 4.470 -0.091 0.000 0.266 146 S C 1.183 175.898 174.600 0.193 0.000 1.354 146 S CA 0.138 58.403 58.200 0.107 0.000 1.008 146 S CB 0.636 63.861 63.200 0.042 0.000 0.898 146 S HN 0.768 nan 8.310 nan 0.000 0.555 147 T N 0.034 114.682 114.554 0.157 0.000 2.803 147 T HA -0.021 4.275 4.350 -0.091 0.000 0.269 147 T C 0.389 175.256 174.700 0.278 0.000 1.052 147 T CA 1.094 63.310 62.100 0.192 0.000 1.136 147 T CB -0.428 68.502 68.868 0.104 0.000 0.864 147 T HN 0.466 nan 8.240 nan 0.000 0.467 148 V N 2.212 122.240 119.914 0.190 0.000 2.444 148 V HA 0.522 4.587 4.120 -0.091 0.000 0.294 148 V C -0.501 175.634 176.094 0.068 0.000 1.022 148 V CA -0.891 61.514 62.300 0.175 0.000 0.850 148 V CB 1.842 33.731 31.823 0.110 0.000 0.992 148 V HN 0.043 nan 8.190 nan 0.000 0.426 149 V N 4.275 124.187 119.914 -0.003 0.000 2.483 149 V HA 0.414 4.479 4.120 -0.091 0.000 0.295 149 V C 0.097 176.199 176.094 0.013 0.000 1.035 149 V CA -0.635 61.568 62.300 -0.162 0.000 0.896 149 V CB 1.855 33.319 31.823 -0.599 0.000 0.986 149 V HN 0.955 nan 8.190 nan 0.000 0.447 150 E N 3.519 123.755 120.200 0.059 0.000 2.115 150 E HA 0.610 4.906 4.350 -0.091 0.000 0.282 150 E C -0.347 176.352 176.600 0.165 0.000 0.987 150 E CA -0.571 55.906 56.400 0.128 0.000 0.797 150 E CB 1.234 31.004 29.700 0.116 0.000 1.086 150 E HN 0.843 nan 8.360 nan 0.000 0.397 151 A N 4.309 127.197 122.820 0.114 0.000 2.274 151 A HA 0.476 4.742 4.320 -0.091 0.000 0.309 151 A C -0.771 176.837 177.584 0.040 0.000 1.226 151 A CA -0.613 51.385 52.037 -0.065 0.000 0.853 151 A CB 1.129 20.036 19.000 -0.155 0.000 1.146 151 A HN 0.464 nan 8.150 nan 0.000 0.518 152 V N 2.781 122.690 119.914 -0.010 0.000 2.495 152 V HA 0.639 4.704 4.120 -0.091 0.000 0.298 152 V C 0.413 176.447 176.094 -0.100 0.000 1.031 152 V CA -0.111 62.200 62.300 0.018 0.000 0.871 152 V CB 1.987 33.926 31.823 0.193 0.000 0.988 152 V HN 1.087 nan 8.190 nan 0.000 0.432 153 T N 1.561 116.017 114.554 -0.163 0.000 2.885 153 T HA 0.731 5.027 4.350 -0.091 0.000 0.285 153 T C -1.206 173.288 174.700 -0.344 0.000 1.019 153 T CA -0.569 61.449 62.100 -0.137 0.000 1.010 153 T CB 1.399 70.255 68.868 -0.020 0.000 1.022 153 T HN 0.348 nan 8.240 nan 0.000 0.466 154 Y N 1.680 121.995 120.300 0.025 0.000 2.376 154 Y HA 0.548 5.053 4.550 -0.074 0.000 0.326 154 Y C 0.931 176.867 175.900 0.061 0.000 0.970 154 Y CA -0.697 57.434 58.100 0.051 0.000 1.248 154 Y CB 1.760 40.259 38.460 0.065 0.000 1.117 154 Y HN 1.085 nan 8.280 nan 0.000 0.476 155 T N -1.995 112.642 114.554 0.138 0.000 2.858 155 T HA 0.666 4.961 4.350 -0.091 0.000 0.285 155 T C 0.944 175.705 174.700 0.102 0.000 1.052 155 T CA -0.457 61.712 62.100 0.115 0.000 1.009 155 T CB 1.634 70.549 68.868 0.079 0.000 1.241 155 T HN 1.012 nan 8.240 nan 0.000 0.542 156 G N -0.086 108.766 108.800 0.087 0.000 2.220 156 G HA2 -0.298 3.608 3.960 -0.091 0.000 0.269 156 G HA3 -0.298 3.608 3.960 -0.091 0.000 0.269 156 G C 0.858 175.804 174.900 0.077 0.000 0.977 156 G CA 0.615 45.759 45.100 0.073 0.000 0.634 156 G HN 0.910 nan 8.290 nan 0.000 0.539 157 L N 0.359 121.641 121.223 0.098 0.000 1.958 157 L HA 0.106 4.392 4.340 -0.091 0.000 0.238 157 L C 2.491 179.405 176.870 0.072 0.000 1.092 157 L CA 1.887 56.784 54.840 0.094 0.000 0.826 157 L CB -1.728 40.402 42.059 0.119 0.000 0.909 157 L HN 0.623 nan 8.230 nan 0.000 0.436 158 A N 0.000 122.865 122.820 0.075 0.000 2.254 158 A HA 0.000 4.266 4.320 -0.091 0.000 0.244 158 A CA 0.000 52.072 52.037 0.058 0.000 0.836 158 A CB 0.000 19.037 19.000 0.061 0.000 0.831 158 A HN 0.000 nan 8.150 nan 0.000 0.486