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 3m1c_1_B DATA FIRST_RESID 24 DATA SEQUENCE TEYVLRSVIA KEVGDILRVP cMRTPADDVS WRYEAPSVID YARIDGIFLR DATA SEQUENCE YHcPGLDTFL WDRHAQRAYL VNPFLFAAGF LEDLSHSVXX XDTQETTTRR DATA SEQUENCE ALYKEIRDAL GSRKQAVSHA PVRAGcVNFD YSRTRRcVGR RDXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXPVLALSN 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 24 T HA 0.000 nan 4.350 nan 0.000 0.228 24 T C 0.000 174.555 174.700 -0.242 0.000 1.109 24 T CA 0.000 62.030 62.100 -0.117 0.000 1.349 24 T CB 0.000 68.798 68.868 -0.117 0.000 0.612 25 E N 3.385 123.401 120.200 -0.307 0.000 2.281 25 E HA 0.746 5.096 4.350 0.000 0.000 0.262 25 E C -1.389 174.935 176.600 -0.460 0.000 0.933 25 E CA -0.953 55.274 56.400 -0.289 0.000 0.809 25 E CB 1.769 31.425 29.700 -0.072 0.000 1.242 25 E HN 0.551 nan 8.360 nan 0.000 0.418 26 Y N -0.540 119.813 120.300 0.088 0.000 2.570 26 Y HA 0.545 5.095 4.550 0.000 0.000 0.345 26 Y C -0.479 175.498 175.900 0.127 0.000 1.014 26 Y CA -1.055 57.105 58.100 0.101 0.000 1.063 26 Y CB 2.337 40.864 38.460 0.112 0.000 1.272 26 Y HN 0.307 nan 8.280 nan 0.000 0.477 27 V N 2.197 122.281 119.914 0.283 0.000 2.735 27 V HA 0.340 4.460 4.120 0.000 0.000 0.310 27 V C -0.950 175.248 176.094 0.173 0.000 1.061 27 V CA -0.944 61.483 62.300 0.211 0.000 0.913 27 V CB 2.078 33.991 31.823 0.149 0.000 1.005 27 V HN 0.437 nan 8.190 nan 0.000 0.428 28 L N 4.030 125.358 121.223 0.175 0.000 2.356 28 L HA 0.415 4.755 4.340 0.000 0.000 0.282 28 L C 0.556 177.504 176.870 0.130 0.000 1.132 28 L CA 0.289 55.200 54.840 0.118 0.000 0.923 28 L CB -0.100 42.046 42.059 0.146 0.000 1.278 28 L HN 0.674 nan 8.230 nan 0.000 0.436 29 R N 1.515 122.071 120.500 0.093 0.000 2.861 29 R HA 0.151 4.491 4.340 0.000 0.000 0.268 29 R C 0.284 176.621 176.300 0.062 0.000 1.027 29 R CA 0.320 56.469 56.100 0.082 0.000 1.163 29 R CB 0.440 30.773 30.300 0.056 0.000 1.060 29 R HN 0.594 nan 8.270 nan 0.000 0.483 30 S N 0.239 115.958 115.700 0.033 0.000 2.584 30 S HA 0.163 4.633 4.470 0.000 0.000 0.270 30 S C -0.677 173.892 174.600 -0.052 0.000 1.346 30 S CA -0.581 57.578 58.200 -0.068 0.000 1.018 30 S CB 1.142 64.194 63.200 -0.248 0.000 0.899 30 S HN 0.449 nan 8.310 nan 0.000 0.542 31 V N 3.415 123.297 119.914 -0.054 0.000 2.483 31 V HA 0.424 4.544 4.120 0.000 0.000 0.295 31 V C -0.303 175.746 176.094 -0.074 0.000 1.035 31 V CA -0.925 61.352 62.300 -0.037 0.000 0.896 31 V CB 1.006 32.833 31.823 0.008 0.000 0.986 31 V HN 0.764 nan 8.190 nan 0.000 0.447 32 I N 6.454 126.987 120.570 -0.062 0.000 2.662 32 I HA 0.299 4.469 4.170 0.000 0.000 0.285 32 I C 0.565 176.646 176.117 -0.059 0.000 1.161 32 I CA 0.698 61.968 61.300 -0.051 0.000 1.415 32 I CB 0.707 38.683 38.000 -0.041 0.000 1.385 32 I HN 0.764 nan 8.210 nan 0.000 0.552 33 A N 7.376 130.190 122.820 -0.011 0.000 2.651 33 A HA 0.373 4.693 4.320 0.000 0.000 0.290 33 A C 0.437 178.130 177.584 0.182 0.000 1.185 33 A CA -0.765 51.258 52.037 -0.023 0.000 0.746 33 A CB 0.592 19.497 19.000 -0.158 0.000 1.213 33 A HN 0.801 nan 8.150 nan 0.000 0.429 34 K N 0.691 121.156 120.400 0.107 0.000 2.211 34 K HA 0.103 4.423 4.320 0.000 0.000 0.201 34 K C 0.011 176.768 176.600 0.262 0.000 1.052 34 K CA 0.880 57.276 56.287 0.182 0.000 0.973 34 K CB 0.385 32.935 32.500 0.083 0.000 0.766 34 K HN 0.752 nan 8.250 nan 0.000 0.466 35 E N 0.081 120.331 120.200 0.083 0.000 2.320 35 E HA 0.156 4.506 4.350 0.000 0.000 0.264 35 E C 0.614 177.031 176.600 -0.305 0.000 0.923 35 E CA -0.501 55.909 56.400 0.017 0.000 0.796 35 E CB 2.142 31.834 29.700 -0.013 0.000 1.262 35 E HN -0.289 nan 8.360 nan 0.000 0.428 36 V N 1.415 121.125 119.914 -0.339 0.000 2.469 36 V HA -0.205 3.915 4.120 0.000 0.000 0.251 36 V C 1.868 177.714 176.094 -0.412 0.000 1.064 36 V CA 2.566 64.558 62.300 -0.515 0.000 1.066 36 V CB -0.650 31.069 31.823 -0.174 0.000 0.667 36 V HN 0.941 nan 8.190 nan 0.000 0.461 37 G N -0.923 107.721 108.800 -0.259 0.000 2.443 37 G HA2 -0.200 3.760 3.960 0.000 0.000 0.219 37 G HA3 -0.200 3.760 3.960 0.000 0.000 0.219 37 G C 1.197 175.932 174.900 -0.276 0.000 1.131 37 G CA 0.674 45.639 45.100 -0.224 0.000 0.775 37 G HN 0.484 nan 8.290 nan 0.000 0.547 38 D N 0.633 120.853 120.400 -0.300 0.000 2.221 38 D HA -0.081 4.559 4.640 0.000 0.000 0.204 38 D C 2.446 178.494 176.300 -0.420 0.000 0.982 38 D CA 0.553 54.378 54.000 -0.292 0.000 0.857 38 D CB 0.064 40.723 40.800 -0.236 0.000 0.934 38 D HN 0.400 nan 8.370 nan 0.000 0.475 39 I N 0.051 120.237 120.570 -0.639 0.000 2.296 39 I HA -0.135 4.035 4.170 0.000 0.000 0.242 39 I C 2.400 178.039 176.117 -0.796 0.000 1.087 39 I CA 0.406 61.148 61.300 -0.931 0.000 1.393 39 I CB -0.250 36.867 38.000 -1.472 0.000 1.093 39 I HN -0.066 nan 8.210 nan 0.000 0.421 40 L N 0.608 121.487 121.223 -0.574 0.000 2.079 40 L HA -0.185 4.155 4.340 0.000 0.000 0.210 40 L C 2.786 179.503 176.870 -0.256 0.000 1.081 40 L CA 1.271 55.909 54.840 -0.337 0.000 0.752 40 L CB -0.688 41.265 42.059 -0.177 0.000 0.896 40 L HN 0.205 nan 8.230 nan 0.000 0.433 41 R N -0.120 120.231 120.500 -0.249 0.000 2.113 41 R HA -0.136 4.204 4.340 0.000 0.000 0.244 41 R C 0.740 176.940 176.300 -0.166 0.000 1.142 41 R CA 0.879 56.873 56.100 -0.177 0.000 0.953 41 R CB -0.758 29.441 30.300 -0.167 0.000 0.860 41 R HN 0.126 nan 8.270 nan 0.000 0.438 42 V N 4.031 123.805 119.914 -0.234 0.000 2.506 42 V HA -0.027 4.093 4.120 0.000 0.000 0.296 42 V C -1.830 174.211 176.094 -0.089 0.000 1.004 42 V CA -0.632 61.569 62.300 -0.165 0.000 1.150 42 V CB 0.025 31.715 31.823 -0.221 0.000 0.911 42 V HN 0.172 nan 8.190 nan 0.000 0.476 43 P HA 0.113 nan 4.420 nan 0.000 0.270 43 P C -0.092 177.220 177.300 0.019 0.000 1.223 43 P CA -0.586 62.509 63.100 -0.009 0.000 0.785 43 P CB 0.311 32.002 31.700 -0.015 0.000 0.923 44 c N 2.379 120.989 118.600 0.017 0.000 2.590 44 c HA 0.119 4.689 4.570 0.000 0.000 0.411 44 c C 1.252 175.342 174.090 0.001 0.000 1.420 44 c CA -0.151 56.185 56.329 0.012 0.000 1.643 44 c CB -1.981 40.527 42.510 -0.003 0.000 2.528 44 c HN 0.580 nan 8.230 nan 0.000 0.606 45 M N 5.495 125.095 119.600 0.001 0.000 2.269 45 M HA 0.241 4.721 4.480 0.000 0.000 0.350 45 M C 0.218 176.479 176.300 -0.066 0.000 1.429 45 M CA 1.044 56.318 55.300 -0.043 0.000 1.063 45 M CB 0.306 32.873 32.600 -0.055 0.000 1.841 45 M HN 0.564 nan 8.290 nan 0.000 0.455 46 R N 2.617 123.059 120.500 -0.096 0.000 2.490 46 R HA 0.341 4.681 4.340 0.000 0.000 0.278 46 R C -0.223 175.976 176.300 -0.169 0.000 1.069 46 R CA -0.341 55.699 56.100 -0.100 0.000 1.080 46 R CB 0.744 30.989 30.300 -0.090 0.000 1.030 46 R HN 0.806 nan 8.270 nan 0.000 0.491 47 T N 1.233 115.712 114.554 -0.124 0.000 2.729 47 T HA 0.292 4.642 4.350 0.000 0.000 0.296 47 T C -1.966 172.630 174.700 -0.174 0.000 0.928 47 T CA -1.722 60.283 62.100 -0.158 0.000 1.045 47 T CB 0.816 69.685 68.868 0.002 0.000 0.902 47 T HN 0.312 nan 8.240 nan 0.000 0.500 48 P HA 0.384 nan 4.420 nan 0.000 0.272 48 P C 0.245 177.511 177.300 -0.056 0.000 1.254 48 P CA -0.639 62.313 63.100 -0.246 0.000 0.795 48 P CB 0.082 31.525 31.700 -0.428 0.000 1.022 49 A N 0.841 123.641 122.820 -0.034 0.000 2.504 49 A HA -0.023 4.297 4.320 0.000 0.000 0.242 49 A C 1.103 178.738 177.584 0.085 0.000 1.100 49 A CA 0.314 52.363 52.037 0.020 0.000 0.786 49 A CB -0.396 18.607 19.000 0.006 0.000 1.050 49 A HN 0.567 nan 8.150 nan 0.000 0.512 50 D N -0.329 120.115 120.400 0.073 0.000 2.219 50 D HA -0.096 4.544 4.640 0.000 0.000 0.205 50 D C 1.321 177.668 176.300 0.079 0.000 0.970 50 D CA 1.262 55.311 54.000 0.082 0.000 0.851 50 D CB -0.196 40.635 40.800 0.052 0.000 0.943 50 D HN 0.641 nan 8.370 nan 0.000 0.488 51 D N 0.405 120.845 120.400 0.066 0.000 2.160 51 D HA -0.138 4.502 4.640 0.000 0.000 0.189 51 D C 0.284 176.649 176.300 0.108 0.000 1.003 51 D CA 0.723 54.764 54.000 0.069 0.000 0.846 51 D CB 0.030 40.861 40.800 0.051 0.000 0.949 51 D HN -0.023 nan 8.370 nan 0.000 0.446 52 V N 0.182 120.182 119.914 0.144 0.000 2.686 52 V HA 0.115 4.235 4.120 0.000 0.000 0.295 52 V C 0.708 176.977 176.094 0.291 0.000 1.055 52 V CA -0.078 62.361 62.300 0.231 0.000 1.050 52 V CB 1.528 33.458 31.823 0.178 0.000 0.984 52 V HN 0.044 nan 8.190 nan 0.000 0.482 53 S N 6.128 122.015 115.700 0.311 0.000 2.567 53 S HA 0.351 4.821 4.470 0.000 0.000 0.262 53 S C -0.438 174.320 174.600 0.263 0.000 1.237 53 S CA -0.816 57.494 58.200 0.182 0.000 1.093 53 S CB -0.240 63.022 63.200 0.103 0.000 1.095 53 S HN 0.714 nan 8.310 nan 0.000 0.489 54 W N 3.007 124.354 121.300 0.080 0.000 2.578 54 W HA 0.739 5.399 4.660 0.000 0.000 0.364 54 W C -0.653 175.837 176.519 -0.049 0.000 1.144 54 W CA -1.206 56.167 57.345 0.047 0.000 1.242 54 W CB 0.537 29.988 29.460 -0.015 0.000 1.382 54 W HN 0.248 nan 8.180 nan 0.000 0.625 55 R N 0.603 121.196 120.500 0.154 0.000 2.604 55 R HA 0.225 4.565 4.340 0.000 0.000 0.270 55 R C -1.519 174.849 176.300 0.113 0.000 1.052 55 R CA -0.992 55.075 56.100 -0.055 0.000 0.902 55 R CB 2.194 32.490 30.300 -0.007 0.000 1.233 55 R HN 0.403 nan 8.270 nan 0.000 0.455 56 Y N 1.358 121.794 120.300 0.227 0.000 2.497 56 Y HA -0.011 4.539 4.550 0.000 0.000 0.334 56 Y C 1.020 177.002 175.900 0.136 0.000 1.199 56 Y CA 0.213 58.434 58.100 0.202 0.000 1.425 56 Y CB 0.383 38.932 38.460 0.148 0.000 1.291 56 Y HN 0.439 nan 8.280 nan 0.000 0.562 57 E N 2.710 123.083 120.200 0.289 0.000 2.105 57 E HA 0.546 4.896 4.350 0.000 0.000 0.285 57 E C -1.026 175.723 176.600 0.248 0.000 1.055 57 E CA -0.501 56.037 56.400 0.230 0.000 0.843 57 E CB 0.309 30.138 29.700 0.216 0.000 1.067 57 E HN 0.716 nan 8.360 nan 0.000 0.398 58 A N 5.188 128.089 122.820 0.135 0.000 2.299 58 A HA 0.646 4.966 4.320 0.000 0.000 0.332 58 A C -2.439 175.007 177.584 -0.230 0.000 1.131 58 A CA -1.683 50.342 52.037 -0.020 0.000 0.844 58 A CB 0.564 19.558 19.000 -0.009 0.000 1.251 58 A HN 0.598 nan 8.150 nan 0.000 0.486 59 P HA 0.130 nan 4.420 nan 0.000 0.267 59 P C 0.762 177.922 177.300 -0.233 0.000 1.200 59 P CA 0.135 62.877 63.100 -0.596 0.000 0.772 59 P CB 0.590 31.929 31.700 -0.600 0.000 0.855 60 S N 0.110 115.723 115.700 -0.145 0.000 2.387 60 S HA -0.052 4.418 4.470 0.000 0.000 0.230 60 S C 0.914 175.466 174.600 -0.079 0.000 1.035 60 S CA 1.010 59.164 58.200 -0.077 0.000 1.014 60 S CB -0.162 63.011 63.200 -0.045 0.000 0.836 60 S HN 0.479 nan 8.310 nan 0.000 0.466 61 V N 0.832 120.686 119.914 -0.100 0.000 3.087 61 V HA 0.447 4.567 4.120 0.000 0.000 0.306 61 V C -1.834 174.187 176.094 -0.121 0.000 1.187 61 V CA -1.095 61.150 62.300 -0.091 0.000 0.999 61 V CB 1.922 33.703 31.823 -0.070 0.000 1.049 61 V HN 0.061 nan 8.190 nan 0.000 0.431 62 I N 4.384 124.876 120.570 -0.130 0.000 2.287 62 I HA 0.458 4.628 4.170 0.000 0.000 0.290 62 I C -0.402 175.544 176.117 -0.285 0.000 1.069 62 I CA 0.076 61.267 61.300 -0.181 0.000 1.237 62 I CB 0.579 38.488 38.000 -0.151 0.000 1.418 62 I HN 0.639 nan 8.210 nan 0.000 0.481 63 D N 5.163 125.434 120.400 -0.215 0.000 2.408 63 D HA 0.251 4.891 4.640 0.000 0.000 0.243 63 D C 0.436 176.680 176.300 -0.095 0.000 1.075 63 D CA -0.351 53.539 54.000 -0.183 0.000 0.832 63 D CB 1.059 41.816 40.800 -0.071 0.000 1.162 63 D HN 0.211 nan 8.370 nan 0.000 0.515 64 Y N 1.947 122.288 120.300 0.068 0.000 2.516 64 Y HA 0.158 4.708 4.550 0.000 0.000 0.291 64 Y C 2.135 178.068 175.900 0.055 0.000 1.131 64 Y CA 0.567 58.715 58.100 0.081 0.000 1.281 64 Y CB -0.216 38.312 38.460 0.113 0.000 1.013 64 Y HN 0.533 nan 8.280 nan 0.000 0.554 65 A N -0.661 122.255 122.820 0.160 0.000 2.259 65 A HA 0.099 4.419 4.320 0.000 0.000 0.208 65 A C 1.897 179.515 177.584 0.057 0.000 1.201 65 A CA 0.435 52.528 52.037 0.093 0.000 0.824 65 A CB -0.134 18.903 19.000 0.060 0.000 0.838 65 A HN 0.107 nan 8.150 nan 0.000 0.485 66 R N -0.693 119.848 120.500 0.069 0.000 2.549 66 R HA 0.394 4.734 4.340 0.000 0.000 0.361 66 R C -0.789 175.546 176.300 0.058 0.000 0.969 66 R CA 0.121 56.249 56.100 0.047 0.000 1.158 66 R CB 0.230 30.552 30.300 0.038 0.000 1.456 66 R HN 0.448 nan 8.270 nan 0.000 0.540 67 I N 1.031 121.660 120.570 0.098 0.000 2.389 67 I HA 0.192 4.362 4.170 0.000 0.000 0.288 67 I C 0.375 176.539 176.117 0.080 0.000 0.999 67 I CA -0.335 61.036 61.300 0.118 0.000 1.129 67 I CB 2.026 40.153 38.000 0.211 0.000 1.288 67 I HN -0.181 nan 8.210 nan 0.000 0.444 68 D N 4.441 124.847 120.400 0.009 0.000 2.338 68 D HA 0.156 4.796 4.640 0.000 0.000 0.208 68 D C 0.770 177.150 176.300 0.133 0.000 0.997 68 D CA 0.547 54.530 54.000 -0.029 0.000 0.880 68 D CB 1.183 41.798 40.800 -0.309 0.000 0.980 68 D HN 0.662 nan 8.370 nan 0.000 0.509 69 G N 0.362 109.343 108.800 0.302 0.000 2.733 69 G HA2 0.572 4.532 3.960 0.000 0.000 0.297 69 G HA3 0.572 4.532 3.960 0.000 0.000 0.297 69 G C -1.320 173.727 174.900 0.245 0.000 1.422 69 G CA -0.577 44.693 45.100 0.284 0.000 0.942 69 G HN -0.034 nan 8.290 nan 0.000 0.510 70 I N 1.228 121.790 120.570 -0.014 0.000 2.382 70 I HA 0.321 4.491 4.170 0.000 0.000 0.285 70 I C -0.947 175.075 176.117 -0.158 0.000 1.007 70 I CA -0.537 60.748 61.300 -0.026 0.000 1.142 70 I CB 1.557 39.486 38.000 -0.118 0.000 1.289 70 I HN 0.288 nan 8.210 nan 0.000 0.453 71 F N 6.777 126.693 119.950 -0.055 0.000 2.335 71 F HA 0.283 4.810 4.527 0.000 0.000 0.365 71 F C 0.067 175.788 175.800 -0.131 0.000 1.122 71 F CA -0.666 57.293 58.000 -0.068 0.000 1.151 71 F CB 0.755 39.729 39.000 -0.044 0.000 1.282 71 F HN 0.294 nan 8.300 nan 0.000 0.513 72 L N 5.186 126.314 121.223 -0.159 0.000 2.449 72 L HA 0.282 4.622 4.340 0.000 0.000 0.255 72 L C 0.322 176.872 176.870 -0.532 0.000 1.167 72 L CA -0.227 54.313 54.840 -0.500 0.000 1.090 72 L CB -0.190 41.426 42.059 -0.738 0.000 1.385 72 L HN 0.375 nan 8.230 nan 0.000 0.411 73 R N 1.504 121.875 120.500 -0.216 0.000 3.268 73 R HA 0.112 4.452 4.340 0.000 0.000 0.217 73 R C -0.192 176.041 176.300 -0.111 0.000 1.568 73 R CA -0.267 55.775 56.100 -0.096 0.000 1.322 73 R CB -0.218 30.067 30.300 -0.024 0.000 1.280 73 R HN 0.280 nan 8.270 nan 0.000 0.667 74 Y N 1.538 121.836 120.300 -0.004 0.000 2.519 74 Y HA -0.066 4.484 4.550 0.000 0.000 0.311 74 Y C 1.962 177.872 175.900 0.016 0.000 1.207 74 Y CA -0.132 57.955 58.100 -0.021 0.000 1.289 74 Y CB -0.654 37.814 38.460 0.013 0.000 1.059 74 Y HN 0.522 nan 8.280 nan 0.000 0.507 75 H N -3.630 115.530 119.070 0.149 0.000 2.553 75 H HA 0.184 4.740 4.556 0.000 0.000 0.265 75 H C 0.136 175.514 175.328 0.084 0.000 0.964 75 H CA -0.099 56.007 56.048 0.096 0.000 1.156 75 H CB -0.584 29.215 29.762 0.061 0.000 1.411 75 H HN 0.142 nan 8.280 nan 0.000 0.558 76 c N 3.324 121.766 118.600 -0.263 0.000 2.463 76 c HA 0.168 4.738 4.570 0.000 0.000 0.380 76 c C -0.641 173.439 174.090 -0.017 0.000 1.264 76 c CA -1.019 55.221 56.329 -0.148 0.000 2.161 76 c CB 1.778 44.172 42.510 -0.192 0.000 2.515 76 c HN 0.276 nan 8.230 nan 0.000 0.565 77 P HA -0.043 nan 4.420 nan 0.000 0.218 77 P C 1.144 178.478 177.300 0.056 0.000 1.146 77 P CA 1.392 64.517 63.100 0.041 0.000 0.813 77 P CB 0.107 31.829 31.700 0.037 0.000 0.778 78 G N -1.764 107.062 108.800 0.043 0.000 3.393 78 G HA2 0.187 4.147 3.960 0.000 0.000 0.255 78 G HA3 0.187 4.147 3.960 0.000 0.000 0.255 78 G C 0.179 175.095 174.900 0.026 0.000 1.097 78 G CA -0.294 44.851 45.100 0.075 0.000 0.780 78 G HN 0.054 nan 8.290 nan 0.000 0.540 79 L N 0.624 121.848 121.223 0.002 0.000 3.839 79 L HA -0.170 4.170 4.340 0.000 0.000 0.416 79 L C -0.536 176.363 176.870 0.049 0.000 1.195 79 L CA 0.209 55.070 54.840 0.035 0.000 0.946 79 L CB -1.981 39.930 42.059 -0.246 0.000 1.891 79 L HN 0.150 nan 8.230 nan 0.000 0.963 80 D N 0.509 120.904 120.400 -0.007 0.000 2.819 80 D HA 0.154 4.794 4.640 0.000 0.000 0.236 80 D C 1.129 177.391 176.300 -0.063 0.000 1.181 80 D CA 1.300 55.262 54.000 -0.063 0.000 0.855 80 D CB 0.253 41.078 40.800 0.042 0.000 1.146 80 D HN 0.442 nan 8.370 nan 0.000 0.540 81 T N 0.491 114.918 114.554 -0.211 0.000 2.797 81 T HA 0.614 4.964 4.350 0.000 0.000 0.279 81 T C -0.557 173.936 174.700 -0.345 0.000 0.991 81 T CA -0.880 61.101 62.100 -0.198 0.000 0.979 81 T CB 0.357 69.090 68.868 -0.225 0.000 0.943 81 T HN 0.096 nan 8.240 nan 0.000 0.444 82 F N 2.856 122.715 119.950 -0.151 0.000 2.458 82 F HA 0.563 5.090 4.527 0.000 0.000 0.336 82 F C 0.027 175.803 175.800 -0.040 0.000 1.114 82 F CA -1.177 56.757 58.000 -0.111 0.000 0.987 82 F CB 1.869 40.759 39.000 -0.183 0.000 1.130 82 F HN 0.373 nan 8.300 nan 0.000 0.458 83 L N 3.191 124.496 121.223 0.136 0.000 2.280 83 L HA 0.239 4.579 4.340 0.000 0.000 0.287 83 L C -1.169 175.950 176.870 0.416 0.000 1.023 83 L CA -0.611 54.340 54.840 0.185 0.000 0.819 83 L CB 0.999 43.088 42.059 0.050 0.000 1.212 83 L HN 0.620 nan 8.230 nan 0.000 0.420 84 W N 4.980 126.409 121.300 0.215 0.000 2.316 84 W HA 0.244 4.904 4.660 0.000 0.000 0.308 84 W C -0.239 176.387 176.519 0.177 0.000 1.106 84 W CA -0.910 56.544 57.345 0.183 0.000 1.262 84 W CB 0.980 30.586 29.460 0.244 0.000 1.233 84 W HN 0.358 nan 8.180 nan 0.000 0.447 85 D N 5.091 125.559 120.400 0.113 0.000 2.427 85 D HA 0.173 4.813 4.640 0.000 0.000 0.226 85 D C 1.248 177.317 176.300 -0.385 0.000 1.076 85 D CA -0.190 53.756 54.000 -0.090 0.000 0.849 85 D CB 0.862 41.748 40.800 0.144 0.000 1.052 85 D HN 0.541 nan 8.370 nan 0.000 0.515 86 R N 2.895 122.963 120.500 -0.719 0.000 2.066 86 R HA -0.155 4.185 4.340 0.000 0.000 0.232 86 R C 2.032 178.202 176.300 -0.216 0.000 1.131 86 R CA 1.061 56.724 56.100 -0.728 0.000 0.955 86 R CB -0.235 29.541 30.300 -0.874 0.000 0.851 86 R HN 0.651 nan 8.270 nan 0.000 0.432 87 H N -0.374 118.576 119.070 -0.199 0.000 2.353 87 H HA -0.141 4.415 4.556 0.000 0.000 0.298 87 H C 1.537 176.836 175.328 -0.048 0.000 1.103 87 H CA 1.724 57.716 56.048 -0.094 0.000 1.293 87 H CB 0.094 29.817 29.762 -0.065 0.000 1.372 87 H HN 0.383 nan 8.280 nan 0.000 0.501 88 A N 0.427 123.166 122.820 -0.135 0.000 2.066 88 A HA -0.104 4.216 4.320 0.000 0.000 0.218 88 A C 1.249 178.783 177.584 -0.085 0.000 1.157 88 A CA 0.985 52.942 52.037 -0.134 0.000 0.670 88 A CB -0.226 18.776 19.000 0.004 0.000 0.804 88 A HN 0.724 nan 8.150 nan 0.000 0.453 89 Q N -1.356 118.421 119.800 -0.039 0.000 2.475 89 Q HA -0.192 4.148 4.340 0.000 0.000 0.280 89 Q C -0.634 175.397 176.000 0.052 0.000 1.234 89 Q CA 0.813 56.654 55.803 0.063 0.000 0.873 89 Q CB -1.179 27.578 28.738 0.031 0.000 1.256 89 Q HN 0.728 nan 8.270 nan 0.000 0.475 90 R N -0.276 120.231 120.500 0.012 0.000 2.670 90 R HA 0.776 5.116 4.340 0.000 0.000 0.289 90 R C -0.675 175.581 176.300 -0.074 0.000 0.965 90 R CA -0.254 55.754 56.100 -0.152 0.000 0.899 90 R CB 1.830 31.855 30.300 -0.457 0.000 1.173 90 R HN 0.142 nan 8.270 nan 0.000 0.456 91 A N 3.118 125.878 122.820 -0.099 0.000 2.287 91 A HA 0.529 4.849 4.320 0.000 0.000 0.317 91 A C -1.275 176.265 177.584 -0.073 0.000 1.220 91 A CA -0.595 51.469 52.037 0.044 0.000 0.835 91 A CB 0.438 19.476 19.000 0.063 0.000 1.180 91 A HN 0.655 nan 8.150 nan 0.000 0.500 92 Y N 2.022 122.389 120.300 0.112 0.000 2.341 92 Y HA 0.434 4.984 4.550 0.000 0.000 0.340 92 Y C 0.144 175.948 175.900 -0.160 0.000 0.997 92 Y CA -0.578 57.526 58.100 0.006 0.000 1.149 92 Y CB 1.329 39.792 38.460 0.004 0.000 1.171 92 Y HN 0.614 nan 8.280 nan 0.000 0.494 93 L N 6.479 127.607 121.223 -0.157 0.000 2.313 93 L HA 0.557 4.897 4.340 0.000 0.000 0.282 93 L C -0.239 176.442 176.870 -0.316 0.000 1.092 93 L CA -0.208 54.332 54.840 -0.500 0.000 0.831 93 L CB 0.099 41.833 42.059 -0.542 0.000 1.159 93 L HN 0.541 nan 8.230 nan 0.000 0.442 94 V N 2.404 121.996 119.914 -0.536 0.000 3.155 94 V HA 0.542 4.662 4.120 0.000 0.000 0.313 94 V C 0.057 175.515 176.094 -1.060 0.000 1.162 94 V CA -1.181 60.726 62.300 -0.654 0.000 1.048 94 V CB 1.674 33.330 31.823 -0.278 0.000 1.092 94 V HN 0.816 nan 8.190 nan 0.000 0.447 95 N N 2.295 120.508 118.700 -0.812 0.000 2.394 95 N HA 0.077 4.817 4.740 0.000 0.000 0.277 95 N C -1.657 173.778 175.510 -0.125 0.000 1.346 95 N CA -0.522 52.324 53.050 -0.339 0.000 0.910 95 N CB 1.194 39.777 38.487 0.159 0.000 1.201 95 N HN 0.521 nan 8.380 nan 0.000 0.488 96 P HA -0.158 nan 4.420 nan 0.000 0.214 96 P C 0.925 178.144 177.300 -0.136 0.000 1.169 96 P CA 1.638 64.602 63.100 -0.227 0.000 0.908 96 P CB -0.008 31.358 31.700 -0.556 0.000 0.791 97 F N -1.644 118.359 119.950 0.088 0.000 2.163 97 F HA -0.084 4.443 4.527 0.000 0.000 0.297 97 F C 2.330 178.178 175.800 0.081 0.000 1.094 97 F CA 0.841 58.879 58.000 0.063 0.000 1.290 97 F CB -1.240 37.779 39.000 0.032 0.000 1.017 97 F HN -0.182 nan 8.300 nan 0.000 0.483 98 L N -1.156 120.232 121.223 0.275 0.000 2.217 98 L HA -0.154 4.186 4.340 0.000 0.000 0.211 98 L C 2.258 179.228 176.870 0.167 0.000 1.107 98 L CA 1.435 56.385 54.840 0.184 0.000 0.783 98 L CB -1.311 40.844 42.059 0.160 0.000 0.919 98 L HN 0.182 nan 8.230 nan 0.000 0.442 99 F N 0.972 120.961 119.950 0.066 0.000 2.113 99 F HA -0.145 4.382 4.527 0.000 0.000 0.297 99 F C 2.420 178.299 175.800 0.132 0.000 1.103 99 F CA 1.350 59.391 58.000 0.068 0.000 1.248 99 F CB -0.124 38.877 39.000 0.001 0.000 0.999 99 F HN 0.029 nan 8.300 nan 0.000 0.475 100 A N 0.766 123.698 122.820 0.186 0.000 1.865 100 A HA -0.160 4.160 4.320 0.000 0.000 0.217 100 A C 2.450 180.041 177.584 0.012 0.000 1.191 100 A CA 2.279 54.389 52.037 0.121 0.000 0.623 100 A CB -1.696 17.398 19.000 0.156 0.000 0.826 100 A HN 0.544 nan 8.150 nan 0.000 0.444 101 A N -0.680 122.164 122.820 0.041 0.000 1.865 101 A HA 0.075 4.395 4.320 0.000 0.000 0.217 101 A C 2.477 180.051 177.584 -0.016 0.000 1.191 101 A CA 2.193 54.245 52.037 0.024 0.000 0.623 101 A CB -1.517 17.519 19.000 0.060 0.000 0.826 101 A HN 0.817 nan 8.150 nan 0.000 0.444 102 G N -1.512 107.269 108.800 -0.032 0.000 2.421 102 G HA2 -0.202 3.758 3.960 0.000 0.000 0.216 102 G HA3 -0.202 3.758 3.960 0.000 0.000 0.216 102 G C 1.467 176.327 174.900 -0.066 0.000 1.171 102 G CA 1.177 46.252 45.100 -0.041 0.000 0.775 102 G HN 0.453 nan 8.290 nan 0.000 0.543 103 F N 1.372 121.096 119.950 -0.377 0.000 2.146 103 F HA 0.086 4.613 4.527 0.000 0.000 0.298 103 F C 2.473 178.148 175.800 -0.208 0.000 1.096 103 F CA 0.811 58.585 58.000 -0.377 0.000 1.275 103 F CB -0.412 38.148 39.000 -0.734 0.000 1.008 103 F HN 0.037 nan 8.300 nan 0.000 0.480 104 L N 0.018 121.091 121.223 -0.250 0.000 1.990 104 L HA -0.262 4.078 4.340 0.000 0.000 0.213 104 L C 2.512 179.330 176.870 -0.087 0.000 1.072 104 L CA 1.993 56.699 54.840 -0.223 0.000 0.755 104 L CB -0.925 41.012 42.059 -0.203 0.000 0.889 104 L HN 0.144 nan 8.230 nan 0.000 0.432 105 E N 0.652 120.792 120.200 -0.100 0.000 2.065 105 E HA -0.289 4.061 4.350 0.000 0.000 0.201 105 E C 1.744 178.038 176.600 -0.511 0.000 1.016 105 E CA 1.962 58.260 56.400 -0.170 0.000 0.818 105 E CB -0.195 29.450 29.700 -0.091 0.000 0.749 105 E HN 0.309 nan 8.360 nan 0.000 0.453 106 D N -0.664 119.469 120.400 -0.445 0.000 2.265 106 D HA -0.125 4.515 4.640 0.000 0.000 0.208 106 D C 1.694 177.741 176.300 -0.422 0.000 0.977 106 D CA 0.728 54.444 54.000 -0.474 0.000 0.871 106 D CB -0.032 40.750 40.800 -0.030 0.000 0.925 106 D HN 0.281 nan 8.370 nan 0.000 0.485 107 L N -0.048 120.934 121.223 -0.401 0.000 2.375 107 L HA -0.010 4.330 4.340 0.000 0.000 0.215 107 L C 2.115 178.863 176.870 -0.202 0.000 1.108 107 L CA 0.573 55.236 54.840 -0.295 0.000 0.830 107 L CB -0.057 41.817 42.059 -0.308 0.000 0.959 107 L HN 0.002 nan 8.230 nan 0.000 0.457 108 S N -2.539 113.028 115.700 -0.222 0.000 2.562 108 S HA -0.035 4.435 4.470 0.000 0.000 0.221 108 S C 0.653 175.233 174.600 -0.032 0.000 0.975 108 S CA -0.236 57.842 58.200 -0.203 0.000 0.918 108 S CB -0.595 62.504 63.200 -0.168 0.000 0.772 108 S HN 0.415 nan 8.310 nan 0.000 0.531 109 H N 1.544 120.567 119.070 -0.077 0.000 2.803 109 H HA 0.251 4.807 4.556 0.000 0.000 0.330 109 H C 0.956 176.252 175.328 -0.054 0.000 1.057 109 H CA -0.206 55.811 56.048 -0.051 0.000 1.458 109 H CB 1.036 30.784 29.762 -0.023 0.000 1.470 109 H HN 0.226 nan 8.280 nan 0.000 0.560 110 S N 2.425 118.165 115.700 0.068 0.000 2.370 110 S HA -0.128 4.343 4.470 0.000 0.000 0.226 110 S C 1.031 175.640 174.600 0.014 0.000 1.033 110 S CA 0.529 58.736 58.200 0.012 0.000 1.011 110 S CB 0.001 63.196 63.200 -0.010 0.000 0.852 110 S HN 0.481 nan 8.310 nan 0.000 0.457 116 T N -2.220 112.328 114.554 -0.010 0.000 3.115 116 T HA 0.097 4.447 4.350 0.000 0.000 0.256 116 T C 1.495 176.188 174.700 -0.012 0.000 0.970 116 T CA 0.320 62.413 62.100 -0.012 0.000 1.010 116 T CB 0.222 69.083 68.868 -0.011 0.000 1.151 116 T HN 0.316 nan 8.240 nan 0.000 0.479 117 Q N 1.421 121.216 119.800 -0.008 0.000 1.990 117 Q HA -0.138 4.202 4.340 0.000 0.000 0.200 117 Q C 2.306 178.300 176.000 -0.009 0.000 0.980 117 Q CA 1.858 57.656 55.803 -0.007 0.000 0.832 117 Q CB -0.171 28.564 28.738 -0.004 0.000 0.897 117 Q HN 0.713 nan 8.270 nan 0.000 0.427 118 E N -0.490 119.705 120.200 -0.008 0.000 2.113 118 E HA -0.298 4.052 4.350 0.000 0.000 0.210 118 E C 1.786 178.375 176.600 -0.018 0.000 1.040 118 E CA 2.513 58.907 56.400 -0.009 0.000 0.847 118 E CB -0.226 29.471 29.700 -0.006 0.000 0.755 118 E HN 0.577 nan 8.360 nan 0.000 0.459 119 T N -2.688 111.854 114.554 -0.021 0.000 2.942 119 T HA -0.075 4.275 4.350 0.000 0.000 0.265 119 T C 2.060 176.739 174.700 -0.035 0.000 1.062 119 T CA 1.519 63.600 62.100 -0.032 0.000 1.139 119 T CB -0.529 68.319 68.868 -0.034 0.000 0.883 119 T HN 0.169 nan 8.240 nan 0.000 0.468 120 T N 1.522 116.061 114.554 -0.024 0.000 2.777 120 T HA -0.113 4.237 4.350 0.000 0.000 0.266 120 T C 2.089 176.781 174.700 -0.014 0.000 1.040 120 T CA 2.090 64.178 62.100 -0.020 0.000 1.141 120 T CB -1.190 67.670 68.868 -0.013 0.000 0.868 120 T HN 0.561 nan 8.240 nan 0.000 0.444 121 T N 1.973 116.520 114.554 -0.012 0.000 2.665 121 T HA -0.122 4.228 4.350 0.000 0.000 0.268 121 T C 2.103 176.797 174.700 -0.010 0.000 1.035 121 T CA 1.444 63.540 62.100 -0.007 0.000 1.151 121 T CB -0.268 68.596 68.868 -0.007 0.000 0.862 121 T HN 0.448 nan 8.240 nan 0.000 0.438 122 R N 0.444 120.928 120.500 -0.027 0.000 2.083 122 R HA -0.026 4.314 4.340 0.000 0.000 0.237 122 R C 2.694 178.981 176.300 -0.021 0.000 1.137 122 R CA 1.242 57.316 56.100 -0.044 0.000 0.951 122 R CB -0.257 30.000 30.300 -0.071 0.000 0.851 122 R HN 0.083 nan 8.270 nan 0.000 0.434 123 R N 1.271 121.750 120.500 -0.035 0.000 2.096 123 R HA -0.029 4.311 4.340 0.000 0.000 0.235 123 R C 1.892 178.225 176.300 0.055 0.000 1.127 123 R CA 1.718 57.799 56.100 -0.032 0.000 0.968 123 R CB -0.822 29.437 30.300 -0.069 0.000 0.861 123 R HN 0.262 nan 8.270 nan 0.000 0.440 124 A N 0.886 123.726 122.820 0.033 0.000 1.834 124 A HA -0.192 4.128 4.320 0.000 0.000 0.216 124 A C 2.070 179.690 177.584 0.060 0.000 1.203 124 A CA 1.726 53.788 52.037 0.042 0.000 0.621 124 A CB -1.173 17.841 19.000 0.022 0.000 0.841 124 A HN 0.367 nan 8.150 nan 0.000 0.446 125 L N -1.515 119.735 121.223 0.045 0.000 2.197 125 L HA -0.219 4.121 4.340 0.000 0.000 0.215 125 L C 2.207 179.106 176.870 0.049 0.000 1.095 125 L CA 2.527 57.394 54.840 0.045 0.000 0.764 125 L CB -0.866 41.211 42.059 0.030 0.000 0.897 125 L HN 0.558 nan 8.230 nan 0.000 0.436 126 Y N 0.387 120.643 120.300 -0.074 0.000 2.109 126 Y HA -0.266 4.284 4.550 0.000 0.000 0.285 126 Y C 2.723 178.604 175.900 -0.031 0.000 1.131 126 Y CA 2.334 60.380 58.100 -0.090 0.000 1.121 126 Y CB -0.213 38.180 38.460 -0.112 0.000 0.987 126 Y HN 0.202 nan 8.280 nan 0.000 0.495 127 K N -0.160 120.377 120.400 0.228 0.000 2.280 127 K HA -0.237 4.083 4.320 0.000 0.000 0.202 127 K C 1.774 178.396 176.600 0.037 0.000 1.047 127 K CA 1.778 58.153 56.287 0.146 0.000 0.942 127 K CB -0.055 32.531 32.500 0.143 0.000 0.739 127 K HN 0.287 nan 8.250 nan 0.000 0.457 128 E N 0.463 120.680 120.200 0.029 0.000 2.140 128 E HA 0.006 4.356 4.350 0.000 0.000 0.191 128 E C 1.740 178.355 176.600 0.026 0.000 0.973 128 E CA 0.502 56.919 56.400 0.029 0.000 0.829 128 E CB 0.136 29.857 29.700 0.035 0.000 0.781 128 E HN 0.200 nan 8.360 nan 0.000 0.466 129 I N 0.632 121.204 120.570 0.003 0.000 2.163 129 I HA -0.214 3.956 4.170 0.000 0.000 0.240 129 I C 2.529 178.640 176.117 -0.010 0.000 1.081 129 I CA 1.126 62.445 61.300 0.031 0.000 1.353 129 I CB -0.780 37.236 38.000 0.025 0.000 1.054 129 I HN 0.204 nan 8.210 nan 0.000 0.407 130 R N 1.013 121.414 120.500 -0.165 0.000 2.117 130 R HA -0.228 4.112 4.340 0.000 0.000 0.243 130 R C 1.751 178.028 176.300 -0.038 0.000 1.143 130 R CA 1.955 57.956 56.100 -0.165 0.000 0.968 130 R CB -0.269 29.857 30.300 -0.290 0.000 0.863 130 R HN 0.333 nan 8.270 nan 0.000 0.444 131 D N -0.084 120.313 120.400 -0.005 0.000 2.117 131 D HA -0.102 4.538 4.640 0.000 0.000 0.197 131 D C 1.656 177.988 176.300 0.053 0.000 0.987 131 D CA 1.662 55.679 54.000 0.028 0.000 0.829 131 D CB -0.167 40.654 40.800 0.036 0.000 0.961 131 D HN 0.359 nan 8.370 nan 0.000 0.460 132 A N 0.136 123.011 122.820 0.091 0.000 1.968 132 A HA -0.062 4.258 4.320 0.000 0.000 0.217 132 A C 2.047 179.713 177.584 0.137 0.000 1.169 132 A CA 0.619 52.753 52.037 0.163 0.000 0.638 132 A CB -0.489 18.660 19.000 0.247 0.000 0.812 132 A HN 0.223 nan 8.150 nan 0.000 0.446 133 L N 0.291 121.557 121.223 0.072 0.000 1.994 133 L HA -0.018 4.322 4.340 0.000 0.000 0.208 133 L C 2.420 179.246 176.870 -0.073 0.000 1.071 133 L CA 2.409 57.186 54.840 -0.106 0.000 0.745 133 L CB -1.258 40.769 42.059 -0.052 0.000 0.892 133 L HN 0.300 nan 8.230 nan 0.000 0.431 134 G N -1.763 107.029 108.800 -0.012 0.000 2.479 134 G HA2 -0.337 3.623 3.960 0.000 0.000 0.220 134 G HA3 -0.337 3.623 3.960 0.000 0.000 0.220 134 G C 1.700 176.609 174.900 0.015 0.000 1.115 134 G CA 1.068 46.173 45.100 0.008 0.000 0.757 134 G HN 0.535 nan 8.290 nan 0.000 0.560 135 S N -0.261 115.450 115.700 0.019 0.000 2.440 135 S HA -0.088 4.382 4.470 0.000 0.000 0.240 135 S C 1.926 176.540 174.600 0.023 0.000 1.014 135 S CA 1.096 59.316 58.200 0.035 0.000 0.980 135 S CB -0.085 63.155 63.200 0.067 0.000 0.775 135 S HN 0.272 nan 8.310 nan 0.000 0.499 136 R N 0.259 120.751 120.500 -0.013 0.000 2.590 136 R HA 0.201 4.541 4.340 0.000 0.000 0.410 136 R C 1.162 177.486 176.300 0.039 0.000 1.010 136 R CA 0.202 56.297 56.100 -0.009 0.000 1.155 136 R CB -0.062 30.176 30.300 -0.104 0.000 1.455 136 R HN 0.684 nan 8.270 nan 0.000 0.567 137 K N -0.034 120.391 120.400 0.042 0.000 2.519 137 K HA -0.108 4.212 4.320 0.000 0.000 0.196 137 K C 0.908 177.550 176.600 0.069 0.000 1.041 137 K CA 1.160 57.485 56.287 0.065 0.000 0.954 137 K CB 0.081 32.609 32.500 0.046 0.000 0.774 137 K HN 0.105 nan 8.250 nan 0.000 0.480 138 Q N -0.017 119.828 119.800 0.075 0.000 2.320 138 Q HA 0.178 4.518 4.340 0.000 0.000 0.201 138 Q C 1.386 177.443 176.000 0.095 0.000 0.910 138 Q CA 0.276 56.135 55.803 0.094 0.000 0.946 138 Q CB 0.655 29.445 28.738 0.086 0.000 1.062 138 Q HN 0.523 nan 8.270 nan 0.000 0.503 139 A N 0.076 122.950 122.820 0.090 0.000 2.140 139 A HA 0.106 4.426 4.320 0.000 0.000 0.209 139 A C 0.905 178.484 177.584 -0.007 0.000 1.181 139 A CA -0.223 51.879 52.037 0.108 0.000 0.824 139 A CB 0.284 19.404 19.000 0.201 0.000 0.879 139 A HN 0.231 nan 8.150 nan 0.000 0.480 140 V N 1.270 121.081 119.914 -0.171 0.000 2.872 140 V HA 0.085 4.205 4.120 0.000 0.000 0.302 140 V C 0.861 176.600 176.094 -0.592 0.000 1.166 140 V CA 0.632 62.577 62.300 -0.592 0.000 1.298 140 V CB 0.771 32.301 31.823 -0.488 0.000 0.894 140 V HN 0.479 nan 8.190 nan 0.000 0.509 141 S N 4.863 120.242 115.700 -0.535 0.000 2.585 141 S HA 0.288 4.758 4.470 0.000 0.000 0.273 141 S C 0.549 174.827 174.600 -0.538 0.000 1.339 141 S CA -0.301 57.633 58.200 -0.443 0.000 1.028 141 S CB 0.213 63.287 63.200 -0.210 0.000 0.906 141 S HN 0.921 nan 8.310 nan 0.000 0.528 142 H N 1.146 120.192 119.070 -0.040 0.000 3.058 142 H HA 0.323 4.879 4.556 0.000 0.000 0.266 142 H C 0.429 175.745 175.328 -0.020 0.000 1.135 142 H CA 0.061 56.091 56.048 -0.030 0.000 1.174 142 H CB -0.249 29.502 29.762 -0.019 0.000 1.581 142 H HN 0.572 nan 8.280 nan 0.000 0.553 143 A N 3.520 126.366 122.820 0.043 0.000 2.451 143 A HA 0.336 4.656 4.320 0.000 0.000 0.266 143 A C -1.794 175.796 177.584 0.009 0.000 1.119 143 A CA -0.904 51.151 52.037 0.030 0.000 0.786 143 A CB -0.154 18.856 19.000 0.016 0.000 1.061 143 A HN 0.038 nan 8.150 nan 0.000 0.503 144 P HA 0.253 nan 4.420 nan 0.000 0.275 144 P C 0.060 177.337 177.300 -0.039 0.000 1.227 144 P CA -0.423 62.671 63.100 -0.011 0.000 0.781 144 P CB 0.837 32.530 31.700 -0.011 0.000 0.906 145 V N 3.944 123.819 119.914 -0.065 0.000 2.673 145 V HA 0.072 4.192 4.120 0.000 0.000 0.303 145 V C 0.689 176.687 176.094 -0.160 0.000 1.046 145 V CA -0.153 62.067 62.300 -0.133 0.000 1.126 145 V CB -0.079 31.603 31.823 -0.235 0.000 0.934 145 V HN 0.609 nan 8.190 nan 0.000 0.487 146 R N 5.723 126.133 120.500 -0.149 0.000 2.574 146 R HA 0.746 5.086 4.340 0.000 0.000 0.266 146 R C 0.233 176.451 176.300 -0.137 0.000 1.157 146 R CA -0.208 55.825 56.100 -0.111 0.000 1.187 146 R CB 0.272 30.531 30.300 -0.070 0.000 1.179 146 R HN 0.882 nan 8.270 nan 0.000 0.600 147 A N -0.279 122.486 122.820 -0.091 0.000 2.313 147 A HA 0.606 4.926 4.320 0.000 0.000 0.261 147 A C 0.473 178.010 177.584 -0.078 0.000 1.090 147 A CA 0.191 52.178 52.037 -0.084 0.000 0.807 147 A CB -0.034 18.932 19.000 -0.055 0.000 1.055 147 A HN 1.088 nan 8.150 nan 0.000 0.492 148 G N -1.697 107.061 108.800 -0.070 0.000 2.539 148 G HA2 0.172 4.132 3.960 0.000 0.000 0.686 148 G HA3 0.172 4.132 3.960 0.000 0.000 0.686 148 G C -0.236 174.629 174.900 -0.059 0.000 1.258 148 G CA -0.626 44.441 45.100 -0.054 0.000 0.846 148 G HN 1.420 nan 8.290 nan 0.000 0.647 149 c N -0.490 118.084 118.600 -0.044 0.000 2.702 149 c HA 0.496 5.066 4.570 0.000 0.000 0.411 149 c C 1.451 175.521 174.090 -0.033 0.000 1.286 149 c CA 0.452 56.755 56.329 -0.044 0.000 1.979 149 c CB 0.182 42.665 42.510 -0.046 0.000 2.728 149 c HN 1.836 nan 8.230 nan 0.000 0.652 150 V N 2.802 122.701 119.914 -0.024 0.000 2.604 150 V HA 0.886 5.006 4.120 0.000 0.000 0.305 150 V C -1.127 174.924 176.094 -0.071 0.000 1.043 150 V CA -0.445 61.868 62.300 0.022 0.000 0.888 150 V CB 1.976 33.898 31.823 0.165 0.000 0.995 150 V HN 1.057 nan 8.190 nan 0.000 0.429 151 N N 3.988 122.654 118.700 -0.057 0.000 2.976 151 N HA 0.320 5.060 4.740 0.000 0.000 0.249 151 N C -1.337 174.325 175.510 0.254 0.000 1.258 151 N CA -0.677 52.233 53.050 -0.233 0.000 0.864 151 N CB -0.021 38.221 38.487 -0.407 0.000 1.551 151 N HN 0.660 nan 8.380 nan 0.000 0.607 152 F N -0.057 119.897 119.950 0.006 0.000 2.881 152 F HA 0.372 4.899 4.527 0.000 0.000 0.343 152 F C -0.050 175.736 175.800 -0.022 0.000 1.233 152 F CA -0.611 57.389 58.000 -0.000 0.000 1.262 152 F CB 0.843 39.835 39.000 -0.012 0.000 0.980 152 F HN 0.264 nan 8.300 nan 0.000 0.506 153 D N -0.923 119.575 120.400 0.163 0.000 2.937 153 D HA 0.104 4.744 4.640 0.000 0.000 0.215 153 D C 0.308 176.692 176.300 0.140 0.000 1.274 153 D CA -0.524 53.513 54.000 0.061 0.000 0.869 153 D CB 0.973 41.803 40.800 0.049 0.000 1.675 153 D HN -0.117 nan 8.370 nan 0.000 0.538 154 Y N 1.393 121.687 120.300 -0.011 0.000 2.465 154 Y HA -0.070 4.480 4.550 0.000 0.000 0.289 154 Y C 2.139 178.000 175.900 -0.065 0.000 1.150 154 Y CA 0.905 58.983 58.100 -0.036 0.000 1.293 154 Y CB -0.490 37.946 38.460 -0.041 0.000 0.977 154 Y HN 0.269 nan 8.280 nan 0.000 0.556 155 S N -0.896 114.844 115.700 0.068 0.000 2.517 155 S HA 0.090 4.560 4.470 0.000 0.000 0.214 155 S C 1.134 175.701 174.600 -0.056 0.000 0.991 155 S CA -0.230 57.933 58.200 -0.062 0.000 0.906 155 S CB 0.493 63.621 63.200 -0.120 0.000 0.789 155 S HN 0.143 nan 8.310 nan 0.000 0.513 156 R N 1.626 122.133 120.500 0.012 0.000 2.584 156 R HA 0.331 4.671 4.340 0.000 0.000 0.253 156 R C 0.678 176.994 176.300 0.026 0.000 1.251 156 R CA -0.063 56.052 56.100 0.026 0.000 1.129 156 R CB -0.558 29.782 30.300 0.067 0.000 1.239 156 R HN 0.093 nan 8.270 nan 0.000 0.595 157 T N 0.816 115.387 114.554 0.029 0.000 2.904 157 T HA 0.161 4.511 4.350 0.000 0.000 0.290 157 T C 0.658 175.369 174.700 0.017 0.000 1.018 157 T CA -0.375 61.736 62.100 0.018 0.000 1.075 157 T CB 0.415 69.288 68.868 0.008 0.000 0.986 157 T HN 0.224 nan 8.240 nan 0.000 0.523 158 R N 2.518 123.022 120.500 0.007 0.000 2.546 158 R HA 0.232 4.572 4.340 0.000 0.000 0.320 158 R C 0.446 176.740 176.300 -0.010 0.000 1.021 158 R CA -0.450 55.647 56.100 -0.005 0.000 1.088 158 R CB 0.079 30.370 30.300 -0.016 0.000 1.278 158 R HN 0.384 nan 8.270 nan 0.000 0.557 159 R N 0.654 121.151 120.500 -0.005 0.000 2.623 159 R HA 0.076 4.416 4.340 0.000 0.000 0.271 159 R C -0.407 175.884 176.300 -0.015 0.000 1.043 159 R CA 0.181 56.276 56.100 -0.008 0.000 1.083 159 R CB 0.576 30.873 30.300 -0.005 0.000 0.974 159 R HN 0.073 nan 8.270 nan 0.000 0.436 160 c N 4.121 122.711 118.600 -0.017 0.000 2.394 160 c HA 0.283 4.853 4.570 0.000 0.000 0.362 160 c C 0.345 174.424 174.090 -0.019 0.000 1.268 160 c CA -0.759 55.556 56.329 -0.023 0.000 1.828 160 c CB 0.278 42.775 42.510 -0.022 0.000 2.442 160 c HN 0.382 nan 8.230 nan 0.000 0.549 161 V N 4.484 124.384 119.914 -0.023 0.000 2.481 161 V HA 0.757 4.877 4.120 0.000 0.000 0.286 161 V C 0.825 176.909 176.094 -0.018 0.000 1.042 161 V CA 0.107 62.397 62.300 -0.017 0.000 0.928 161 V CB 1.208 33.022 31.823 -0.015 0.000 0.986 161 V HN 1.086 nan 8.190 nan 0.000 0.462 162 G N 2.633 111.425 108.800 -0.012 0.000 3.107 162 G HA2 0.430 4.390 3.960 0.000 0.000 0.232 162 G HA3 0.430 4.390 3.960 0.000 0.000 0.232 162 G C 0.459 175.354 174.900 -0.008 0.000 1.339 162 G CA -0.508 44.585 45.100 -0.011 0.000 1.033 162 G HN 0.586 nan 8.290 nan 0.000 0.567 163 R N -0.454 120.042 120.500 -0.007 0.000 2.055 163 R HA 0.030 4.370 4.340 0.000 0.000 0.226 163 R C 2.515 178.814 176.300 -0.002 0.000 1.135 163 R CA 0.717 56.814 56.100 -0.004 0.000 0.959 163 R CB -0.257 30.041 30.300 -0.004 0.000 0.854 163 R HN 0.470 nan 8.270 nan 0.000 0.431 164 R N 0.834 121.333 120.500 -0.003 0.000 2.388 164 R HA -0.114 4.226 4.340 0.000 0.000 0.233 164 R C 0.777 177.077 176.300 -0.001 0.000 1.156 164 R CA 0.820 56.919 56.100 -0.002 0.000 1.036 164 R CB -0.356 29.943 30.300 -0.002 0.000 0.847 164 R HN 0.385 nan 8.270 nan 0.000 0.483 198 V N -0.013 120.001 119.914 0.167 0.000 2.588 198 V HA 0.882 5.002 4.120 0.000 0.000 0.304 198 V C 0.568 176.820 176.094 0.263 0.000 1.042 198 V CA -0.709 61.711 62.300 0.200 0.000 0.877 198 V CB 1.201 33.088 31.823 0.108 0.000 0.996 198 V HN 1.025 nan 8.190 nan 0.000 0.425 199 L N 2.614 123.961 121.223 0.207 0.000 2.452 199 L HA 0.869 5.209 4.340 0.000 0.000 0.267 199 L C 0.844 177.698 176.870 -0.027 0.000 1.188 199 L CA 0.115 54.967 54.840 0.021 0.000 0.821 199 L CB 0.727 42.775 42.059 -0.018 0.000 1.102 199 L HN 2.303 nan 8.230 nan 0.000 0.470 200 A N 2.470 125.224 122.820 -0.110 0.000 3.292 200 A HA 0.756 5.076 4.320 0.000 0.000 0.231 200 A C 0.196 177.730 177.584 -0.084 0.000 0.952 200 A CA 0.269 52.271 52.037 -0.060 0.000 1.044 200 A CB -0.640 18.349 19.000 -0.019 0.000 1.236 200 A HN 2.790 nan 8.150 nan 0.000 0.525 201 L N -0.015 121.147 121.223 -0.102 0.000 2.742 201 L HA 0.413 4.753 4.340 0.000 0.000 0.297 201 L C 0.925 177.764 176.870 -0.053 0.000 1.238 201 L CA 1.301 56.087 54.840 -0.090 0.000 0.895 201 L CB -1.637 40.383 42.059 -0.064 0.000 1.166 201 L HN 1.505 nan 8.230 nan 0.000 0.494 202 S N 2.215 117.887 115.700 -0.046 0.000 2.593 202 S HA 0.687 5.157 4.470 0.000 0.000 0.269 202 S C 0.626 175.222 174.600 -0.007 0.000 1.334 202 S CA 0.173 58.361 58.200 -0.020 0.000 1.015 202 S CB -0.112 63.081 63.200 -0.012 0.000 0.912 202 S HN 2.230 nan 8.310 nan 0.000 0.541 203 N N 0.000 118.703 118.700 0.006 0.000 1.763 203 N HA 0.000 4.740 4.740 0.000 0.000 0.220 203 N CA 0.000 53.056 53.050 0.010 0.000 0.885 203 N CB 0.000 38.493 38.487 0.009 0.000 1.341 203 N HN 0.000 nan 8.380 nan 0.000 0.667