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 1mzg_1_B DATA FIRST_RESID 2 DATA SEQUENCE ALLPDKEKLL RNFLRCANWE EKYLYIIELG QRLPELRDED RSPQNSIQGC DATA SEQUENCE QSQVWIVXRQ NAQGIIELQG DSDAAIVKGL IAVVFILYDQ XTPQDIVNFD DATA SEQUENCE VRPWFEKXAL TQHLTPSRSQ GLEAXIRAIR AKAAALSLEH HHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.600 177.584 0.027 0.000 1.274 2 A CA 0.000 52.062 52.037 0.041 0.000 0.836 2 A CB 0.000 19.038 19.000 0.063 0.000 0.831 3 L N 1.244 122.478 121.223 0.019 0.000 2.385 3 L HA 0.661 5.001 4.340 -0.000 0.000 0.285 3 L C -0.904 175.975 176.870 0.014 0.000 1.125 3 L CA 0.489 55.337 54.840 0.014 0.000 0.890 3 L CB -0.928 41.137 42.059 0.010 0.000 1.251 3 L HN 0.508 nan 8.230 nan 0.000 0.445 4 L N 5.345 126.578 121.223 0.016 0.000 2.415 4 L HA 0.637 4.977 4.340 -0.000 0.000 0.256 4 L C -2.045 174.836 176.870 0.019 0.000 1.010 4 L CA -1.690 53.158 54.840 0.015 0.000 0.826 4 L CB 2.126 44.193 42.059 0.013 0.000 1.405 4 L HN 0.381 nan 8.230 nan 0.000 0.410 5 P HA 0.113 nan 4.420 nan 0.000 0.272 5 P C -1.477 175.839 177.300 0.026 0.000 1.240 5 P CA -0.371 62.749 63.100 0.034 0.000 0.791 5 P CB 0.429 32.162 31.700 0.056 0.000 0.978 6 D N 0.009 120.424 120.400 0.025 0.000 2.377 6 D HA 0.046 4.686 4.640 -0.000 0.000 0.245 6 D C 1.097 177.410 176.300 0.020 0.000 1.196 6 D CA -0.491 53.511 54.000 0.003 0.000 0.962 6 D CB 0.600 41.401 40.800 0.002 0.000 1.127 6 D HN 0.260 nan 8.370 nan 0.000 0.471 7 K N 0.244 120.611 120.400 -0.054 0.000 2.052 7 K HA -0.271 4.049 4.320 -0.000 0.000 0.215 7 K C 1.727 178.459 176.600 0.219 0.000 1.053 7 K CA 1.927 58.163 56.287 -0.085 0.000 0.934 7 K CB -0.320 31.848 32.500 -0.553 0.000 0.717 7 K HN 0.419 nan 8.250 nan 0.000 0.450 8 E N 0.997 121.342 120.200 0.241 0.000 2.058 8 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 8 E C 1.972 178.704 176.600 0.220 0.000 0.997 8 E CA 1.179 57.767 56.400 0.312 0.000 0.801 8 E CB -0.020 29.808 29.700 0.213 0.000 0.746 8 E HN 0.136 nan 8.360 nan 0.000 0.450 9 K N 0.572 121.063 120.400 0.150 0.000 2.062 9 K HA -0.046 4.274 4.320 -0.000 0.000 0.205 9 K C 2.106 178.788 176.600 0.136 0.000 1.051 9 K CA 0.540 56.894 56.287 0.111 0.000 0.941 9 K CB -0.390 32.153 32.500 0.072 0.000 0.719 9 K HN 0.212 nan 8.250 nan 0.000 0.440 10 L N 1.256 122.579 121.223 0.166 0.000 1.990 10 L HA -0.255 4.085 4.340 -0.000 0.000 0.213 10 L C 2.537 179.607 176.870 0.333 0.000 1.072 10 L CA 1.406 56.370 54.840 0.207 0.000 0.755 10 L CB -0.455 41.742 42.059 0.230 0.000 0.889 10 L HN 0.199 nan 8.230 nan 0.000 0.432 11 L N 0.210 121.676 121.223 0.405 0.000 2.012 11 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 11 L C 2.717 179.759 176.870 0.287 0.000 1.073 11 L CA 1.770 56.864 54.840 0.423 0.000 0.748 11 L CB -0.638 41.636 42.059 0.358 0.000 0.891 11 L HN 0.168 nan 8.230 nan 0.000 0.431 12 R N -0.528 120.083 120.500 0.185 0.000 2.091 12 R HA -0.160 4.180 4.340 -0.000 0.000 0.238 12 R C 2.044 178.386 176.300 0.071 0.000 1.136 12 R CA 1.433 57.597 56.100 0.107 0.000 0.959 12 R CB -0.686 29.657 30.300 0.070 0.000 0.856 12 R HN 0.470 nan 8.270 nan 0.000 0.437 13 N N 0.493 119.216 118.700 0.037 0.000 2.120 13 N HA -0.136 4.604 4.740 -0.000 0.000 0.188 13 N C 1.618 177.057 175.510 -0.119 0.000 1.024 13 N CA 1.341 54.313 53.050 -0.130 0.000 0.852 13 N CB -0.407 37.941 38.487 -0.232 0.000 1.003 13 N HN 0.154 nan 8.380 nan 0.000 0.424 14 F N 0.491 120.499 119.950 0.096 0.000 2.134 14 F HA -0.113 4.414 4.527 -0.000 0.000 0.299 14 F C 1.962 177.791 175.800 0.048 0.000 1.097 14 F CA 0.365 58.434 58.000 0.115 0.000 1.264 14 F CB -0.172 38.931 39.000 0.171 0.000 1.001 14 F HN -0.014 nan 8.300 nan 0.000 0.479 15 L N -0.058 121.305 121.223 0.234 0.000 2.187 15 L HA -0.177 4.163 4.340 -0.000 0.000 0.213 15 L C 2.142 179.054 176.870 0.071 0.000 1.100 15 L CA 1.646 56.563 54.840 0.129 0.000 0.765 15 L CB -0.674 41.440 42.059 0.092 0.000 0.904 15 L HN -0.011 nan 8.230 nan 0.000 0.437 16 R N -2.093 118.425 120.500 0.030 0.000 2.240 16 R HA 0.062 4.402 4.340 -0.000 0.000 0.203 16 R C 0.633 176.918 176.300 -0.025 0.000 1.011 16 R CA -0.121 55.971 56.100 -0.014 0.000 1.007 16 R CB -0.295 29.971 30.300 -0.056 0.000 0.911 16 R HN 0.253 nan 8.270 nan 0.000 0.468 17 C N 1.163 120.456 119.300 -0.011 0.000 2.596 17 C HA 0.035 4.495 4.460 -0.000 0.000 0.414 17 C C 1.831 176.833 174.990 0.020 0.000 1.396 17 C CA -0.292 58.721 59.018 -0.008 0.000 1.698 17 C CB 0.417 28.187 27.740 0.049 0.000 2.572 17 C HN 0.493 nan 8.230 nan 0.000 0.604 18 A N 3.484 126.310 122.820 0.010 0.000 2.178 18 A HA 0.170 4.490 4.320 -0.000 0.000 0.211 18 A C 0.567 178.175 177.584 0.040 0.000 1.157 18 A CA 0.634 52.684 52.037 0.022 0.000 0.780 18 A CB -0.280 18.727 19.000 0.012 0.000 0.828 18 A HN 1.035 nan 8.150 nan 0.000 0.476 19 N N -5.432 113.299 118.700 0.053 0.000 2.961 19 N HA 0.206 4.945 4.740 -0.000 0.000 0.245 19 N C -0.190 175.387 175.510 0.112 0.000 1.404 19 N CA -0.561 52.542 53.050 0.088 0.000 0.880 19 N CB -0.116 38.427 38.487 0.093 0.000 1.461 19 N HN 0.027 nan 8.380 nan 0.000 0.510 20 W N 0.653 121.950 121.300 -0.005 0.000 2.302 20 W HA -0.185 4.475 4.660 -0.000 0.000 0.320 20 W C 1.951 178.514 176.519 0.073 0.000 1.241 20 W CA 2.376 59.722 57.345 0.002 0.000 1.264 20 W CB 0.027 29.441 29.460 -0.077 0.000 1.154 20 W HN 0.852 nan 8.180 nan 0.000 0.483 21 E N -0.011 120.384 120.200 0.327 0.000 2.051 21 E HA -0.328 4.022 4.350 -0.000 0.000 0.192 21 E C 2.164 178.790 176.600 0.044 0.000 0.991 21 E CA 1.761 58.281 56.400 0.199 0.000 0.799 21 E CB -0.555 29.316 29.700 0.285 0.000 0.748 21 E HN 0.496 nan 8.360 nan 0.000 0.449 22 E N 0.683 120.914 120.200 0.050 0.000 2.085 22 E HA -0.275 4.075 4.350 -0.000 0.000 0.194 22 E C 2.124 178.739 176.600 0.026 0.000 0.994 22 E CA 1.401 57.820 56.400 0.031 0.000 0.801 22 E CB -0.042 29.666 29.700 0.013 0.000 0.743 22 E HN 0.113 nan 8.360 nan 0.000 0.453 23 K N -0.533 119.862 120.400 -0.008 0.000 2.057 23 K HA -0.210 4.109 4.320 -0.000 0.000 0.206 23 K C 2.189 178.798 176.600 0.015 0.000 1.050 23 K CA 1.351 57.674 56.287 0.061 0.000 0.935 23 K CB -0.331 32.191 32.500 0.038 0.000 0.715 23 K HN 0.175 nan 8.250 nan 0.000 0.439 24 Y N 1.571 121.621 120.300 -0.417 0.000 2.128 24 Y HA -0.195 4.355 4.550 -0.000 0.000 0.284 24 Y C 1.713 177.512 175.900 -0.168 0.000 1.154 24 Y CA 1.654 59.475 58.100 -0.466 0.000 1.149 24 Y CB -0.151 37.729 38.460 -0.966 0.000 0.976 24 Y HN 0.013 nan 8.280 nan 0.000 0.505 25 L N -1.273 119.948 121.223 -0.004 0.000 2.217 25 L HA -0.203 4.137 4.340 -0.000 0.000 0.211 25 L C 2.114 178.986 176.870 0.003 0.000 1.107 25 L CA 1.082 55.915 54.840 -0.012 0.000 0.783 25 L CB -0.731 41.372 42.059 0.074 0.000 0.919 25 L HN 0.296 nan 8.230 nan 0.000 0.442 26 Y N 0.965 121.201 120.300 -0.107 0.000 2.263 26 Y HA -0.153 4.397 4.550 -0.000 0.000 0.292 26 Y C 2.280 178.103 175.900 -0.128 0.000 1.130 26 Y CA 0.995 59.017 58.100 -0.129 0.000 1.179 26 Y CB -0.186 38.170 38.460 -0.173 0.000 0.998 26 Y HN 0.016 nan 8.280 nan 0.000 0.532 27 I N -0.425 120.043 120.570 -0.171 0.000 2.226 27 I HA -0.322 3.848 4.170 -0.000 0.000 0.245 27 I C 2.317 178.277 176.117 -0.263 0.000 1.100 27 I CA 1.462 62.630 61.300 -0.220 0.000 1.374 27 I CB -0.391 37.537 38.000 -0.121 0.000 1.057 27 I HN 0.161 nan 8.210 nan 0.000 0.413 28 I N 0.546 120.953 120.570 -0.273 0.000 2.226 28 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 28 I C 2.657 178.678 176.117 -0.159 0.000 1.100 28 I CA 1.448 62.614 61.300 -0.224 0.000 1.374 28 I CB -0.396 37.471 38.000 -0.222 0.000 1.057 28 I HN 0.328 nan 8.210 nan 0.000 0.413 29 E N 1.476 121.591 120.200 -0.142 0.000 2.085 29 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 29 E C 2.372 178.878 176.600 -0.157 0.000 0.994 29 E CA 1.245 57.586 56.400 -0.099 0.000 0.801 29 E CB -0.060 29.636 29.700 -0.007 0.000 0.743 29 E HN 0.470 nan 8.360 nan 0.000 0.453 30 L N 0.208 121.255 121.223 -0.293 0.000 2.079 30 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 30 L C 2.639 179.407 176.870 -0.170 0.000 1.081 30 L CA 1.251 55.925 54.840 -0.276 0.000 0.752 30 L CB -0.594 41.235 42.059 -0.383 0.000 0.896 30 L HN 0.302 nan 8.230 nan 0.000 0.433 31 G N -0.987 107.715 108.800 -0.164 0.000 2.408 31 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 31 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 31 G C 1.461 176.311 174.900 -0.085 0.000 1.150 31 G CA 0.207 45.230 45.100 -0.129 0.000 0.776 31 G HN 0.400 nan 8.290 nan 0.000 0.542 32 Q N -0.291 119.463 119.800 -0.076 0.000 2.437 32 Q HA 0.050 4.390 4.340 -0.000 0.000 0.210 32 Q C 2.323 178.304 176.000 -0.033 0.000 0.972 32 Q CA 0.414 56.190 55.803 -0.045 0.000 0.903 32 Q CB 0.018 28.733 28.738 -0.038 0.000 0.967 32 Q HN 0.389 nan 8.270 nan 0.000 0.486 33 R N -0.388 120.087 120.500 -0.042 0.000 2.317 33 R HA 0.090 4.430 4.340 -0.000 0.000 0.208 33 R C -0.311 175.987 176.300 -0.004 0.000 0.914 33 R CA -0.205 55.882 56.100 -0.022 0.000 1.060 33 R CB 0.320 30.603 30.300 -0.029 0.000 1.015 33 R HN 0.052 nan 8.270 nan 0.000 0.498 34 L N 1.969 123.187 121.223 -0.007 0.000 2.380 34 L HA 0.240 4.580 4.340 -0.000 0.000 0.273 34 L C -2.050 174.840 176.870 0.034 0.000 1.138 34 L CA -2.162 52.695 54.840 0.028 0.000 0.832 34 L CB 0.581 42.644 42.059 0.008 0.000 1.124 34 L HN -0.172 nan 8.230 nan 0.000 0.454 35 P HA 0.087 nan 4.420 nan 0.000 0.271 35 P C -0.732 176.587 177.300 0.031 0.000 1.218 35 P CA -0.426 62.695 63.100 0.035 0.000 0.780 35 P CB 0.421 32.145 31.700 0.039 0.000 0.901 36 E N 1.693 121.899 120.200 0.010 0.000 2.413 36 E HA 0.064 4.414 4.350 -0.000 0.000 0.263 36 E C 0.283 176.878 176.600 -0.009 0.000 1.015 36 E CA 0.024 56.421 56.400 -0.005 0.000 0.916 36 E CB 0.287 29.976 29.700 -0.018 0.000 0.947 36 E HN 0.396 nan 8.360 nan 0.000 0.440 37 L N 2.365 123.572 121.223 -0.027 0.000 2.461 37 L HA 0.057 4.397 4.340 -0.000 0.000 0.272 37 L C 0.973 177.805 176.870 -0.063 0.000 1.197 37 L CA -0.291 54.525 54.840 -0.041 0.000 0.836 37 L CB 0.258 42.263 42.059 -0.090 0.000 1.105 37 L HN 0.310 nan 8.230 nan 0.000 0.477 38 R N 2.063 122.532 120.500 -0.050 0.000 2.583 38 R HA -0.101 4.239 4.340 -0.000 0.000 0.274 38 R C -0.114 176.139 176.300 -0.077 0.000 0.998 38 R CA 0.062 56.131 56.100 -0.051 0.000 1.081 38 R CB -0.062 30.215 30.300 -0.039 0.000 0.940 38 R HN 0.409 nan 8.270 nan 0.000 0.413 39 D N 4.524 124.883 120.400 -0.068 0.000 2.503 39 D HA -0.104 4.536 4.640 -0.000 0.000 0.280 39 D C -0.365 175.882 176.300 -0.088 0.000 1.405 39 D CA 0.914 54.867 54.000 -0.079 0.000 1.049 39 D CB 0.184 40.950 40.800 -0.057 0.000 1.127 39 D HN 0.490 nan 8.370 nan 0.000 0.551 40 E N 2.340 122.462 120.200 -0.131 0.000 2.596 40 E HA -0.215 4.135 4.350 -0.000 0.000 0.272 40 E C 0.410 176.945 176.600 -0.108 0.000 1.039 40 E CA 0.388 56.707 56.400 -0.135 0.000 0.804 40 E CB -1.315 28.334 29.700 -0.086 0.000 1.373 40 E HN 0.650 nan 8.360 nan 0.000 0.404 41 D N 0.321 120.650 120.400 -0.119 0.000 2.348 41 D HA -0.058 4.582 4.640 -0.000 0.000 0.211 41 D C 0.865 177.107 176.300 -0.097 0.000 0.998 41 D CA 0.014 53.972 54.000 -0.071 0.000 0.873 41 D CB 0.136 40.904 40.800 -0.054 0.000 0.925 41 D HN 0.158 nan 8.370 nan 0.000 0.524 42 R N 1.187 121.539 120.500 -0.246 0.000 2.853 42 R HA 0.130 4.470 4.340 -0.000 0.000 0.238 42 R C -0.865 175.294 176.300 -0.235 0.000 1.538 42 R CA 0.052 55.820 56.100 -0.554 0.000 1.166 42 R CB -0.191 29.558 30.300 -0.918 0.000 1.201 42 R HN -0.136 nan 8.270 nan 0.000 0.606 43 S N 3.905 119.639 115.700 0.056 0.000 2.648 43 S HA 0.345 4.815 4.470 -0.000 0.000 0.305 43 S C -2.015 172.761 174.600 0.294 0.000 1.094 43 S CA -1.426 56.864 58.200 0.150 0.000 0.983 43 S CB 2.077 65.328 63.200 0.084 0.000 1.101 43 S HN 0.362 nan 8.310 nan 0.000 0.514 44 P HA -0.097 nan 4.420 nan 0.000 0.223 44 P C 1.414 178.786 177.300 0.119 0.000 1.144 44 P CA 0.739 63.939 63.100 0.166 0.000 0.783 44 P CB 0.228 31.992 31.700 0.106 0.000 0.771 45 Q N 0.184 120.054 119.800 0.117 0.000 2.016 45 Q HA -0.074 4.266 4.340 -0.000 0.000 0.200 45 Q C 1.164 177.225 176.000 0.102 0.000 0.978 45 Q CA 1.466 57.321 55.803 0.086 0.000 0.833 45 Q CB -0.731 28.049 28.738 0.070 0.000 0.895 45 Q HN 0.272 nan 8.270 nan 0.000 0.427 46 N N 0.522 119.317 118.700 0.159 0.000 2.421 46 N HA -0.023 4.717 4.740 -0.000 0.000 0.201 46 N C -0.206 175.428 175.510 0.207 0.000 1.198 46 N CA 0.061 53.222 53.050 0.184 0.000 0.838 46 N CB 0.241 38.858 38.487 0.216 0.000 1.011 46 N HN -0.014 nan 8.380 nan 0.000 0.463 47 S N 1.045 116.815 115.700 0.118 0.000 2.545 47 S HA 0.364 4.834 4.470 -0.000 0.000 0.275 47 S C -0.085 174.458 174.600 -0.094 0.000 1.299 47 S CA -0.586 57.559 58.200 -0.091 0.000 1.048 47 S CB 0.402 63.528 63.200 -0.124 0.000 0.938 47 S HN -0.004 nan 8.310 nan 0.000 0.496 48 I N 3.848 124.322 120.570 -0.161 0.000 2.525 48 I HA 0.455 4.625 4.170 -0.000 0.000 0.301 48 I C 0.039 176.074 176.117 -0.136 0.000 0.992 48 I CA -0.620 60.621 61.300 -0.097 0.000 1.162 48 I CB 1.606 39.572 38.000 -0.056 0.000 1.332 48 I HN 0.686 nan 8.210 nan 0.000 0.458 49 Q N 1.636 121.385 119.800 -0.086 0.000 2.413 49 Q HA 0.677 5.017 4.340 -0.000 0.000 0.276 49 Q C 0.373 176.337 176.000 -0.061 0.000 1.099 49 Q CA -0.430 55.321 55.803 -0.086 0.000 0.814 49 Q CB 2.160 30.857 28.738 -0.067 0.000 1.379 49 Q HN 0.936 nan 8.270 nan 0.000 0.436 50 G N -0.090 108.674 108.800 -0.061 0.000 2.131 50 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.223 50 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.223 50 G C 0.234 175.105 174.900 -0.049 0.000 0.990 50 G CA 0.042 45.115 45.100 -0.045 0.000 0.671 50 G HN 0.646 nan 8.290 nan 0.000 0.521 51 C N 0.280 119.541 119.300 -0.065 0.000 2.778 51 C HA 0.540 5.000 4.460 -0.000 0.000 0.294 51 C C 1.453 176.408 174.990 -0.058 0.000 1.331 51 C CA 0.542 59.522 59.018 -0.064 0.000 1.741 51 C CB -0.747 26.945 27.740 -0.080 0.000 2.106 51 C HN 0.809 nan 8.230 nan 0.000 0.603 52 Q N 1.513 121.282 119.800 -0.051 0.000 2.435 52 Q HA -0.234 4.106 4.340 -0.000 0.000 0.286 52 Q C 0.104 176.078 176.000 -0.044 0.000 1.229 52 Q CA 0.971 56.751 55.803 -0.038 0.000 0.884 52 Q CB -1.038 27.686 28.738 -0.022 0.000 1.245 52 Q HN 0.925 nan 8.270 nan 0.000 0.488 53 S N -2.460 113.197 115.700 -0.071 0.000 2.701 53 S HA 0.186 4.656 4.470 -0.000 0.000 0.267 53 S C -1.194 173.309 174.600 -0.163 0.000 1.034 53 S CA -1.137 57.013 58.200 -0.084 0.000 0.867 53 S CB 0.908 64.074 63.200 -0.057 0.000 1.123 53 S HN 0.264 nan 8.310 nan 0.000 0.470 54 Q N 0.579 120.256 119.800 -0.205 0.000 2.296 54 Q HA 0.577 4.917 4.340 -0.000 0.000 0.263 54 Q C -1.078 174.605 176.000 -0.528 0.000 1.026 54 Q CA -0.296 55.220 55.803 -0.478 0.000 0.912 54 Q CB 1.256 29.698 28.738 -0.494 0.000 1.198 54 Q HN 0.503 nan 8.270 nan 0.000 0.407 55 V N 3.923 123.462 119.914 -0.625 0.000 2.588 55 V HA 0.435 4.555 4.120 -0.000 0.000 0.304 55 V C -0.851 174.996 176.094 -0.411 0.000 1.042 55 V CA -0.854 61.239 62.300 -0.345 0.000 0.877 55 V CB 1.673 33.393 31.823 -0.172 0.000 0.996 55 V HN 0.733 nan 8.190 nan 0.000 0.425 56 W N 5.409 126.724 121.300 0.025 0.000 2.656 56 W HA 0.715 5.375 4.660 -0.000 0.000 0.327 56 W C -0.881 175.690 176.519 0.087 0.000 1.041 56 W CA -0.664 56.709 57.345 0.046 0.000 1.229 56 W CB 2.117 31.601 29.460 0.040 0.000 1.397 56 W HN 0.358 nan 8.180 nan 0.000 0.479 57 I N 3.547 124.301 120.570 0.306 0.000 2.512 57 I HA 0.239 4.409 4.170 -0.000 0.000 0.287 57 I C -0.198 176.048 176.117 0.215 0.000 1.069 57 I CA -0.694 60.788 61.300 0.304 0.000 1.056 57 I CB 2.178 40.358 38.000 0.299 0.000 1.229 57 I HN 0.027 nan 8.210 nan 0.000 0.429 61 Q N 2.733 122.511 119.800 -0.037 0.000 2.333 61 Q HA 0.252 4.592 4.340 -0.000 0.000 0.268 61 Q C -0.645 175.345 176.000 -0.016 0.000 1.007 61 Q CA -0.725 55.061 55.803 -0.027 0.000 0.810 61 Q CB 1.231 29.962 28.738 -0.013 0.000 1.264 61 Q HN 0.625 nan 8.270 nan 0.000 0.452 62 N N 1.970 120.661 118.700 -0.015 0.000 2.328 62 N HA 0.198 4.937 4.740 -0.000 0.000 0.277 62 N C 0.628 176.150 175.510 0.020 0.000 1.286 62 N CA 0.171 53.218 53.050 -0.006 0.000 0.949 62 N CB 0.239 38.718 38.487 -0.013 0.000 1.136 62 N HN 0.499 nan 8.380 nan 0.000 0.550 63 A N -1.641 121.192 122.820 0.022 0.000 2.172 63 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 63 A C 1.247 178.902 177.584 0.119 0.000 1.154 63 A CA 1.027 53.093 52.037 0.047 0.000 0.701 63 A CB -0.599 18.415 19.000 0.024 0.000 0.789 63 A HN 0.645 nan 8.150 nan 0.000 0.465 64 Q N -1.658 118.185 119.800 0.072 0.000 2.247 64 Q HA 0.362 4.702 4.340 -0.000 0.000 0.204 64 Q C 1.117 177.081 176.000 -0.061 0.000 0.872 64 Q CA 0.652 56.474 55.803 0.032 0.000 0.951 64 Q CB 0.342 29.076 28.738 -0.007 0.000 1.099 64 Q HN 0.785 nan 8.270 nan 0.000 0.501 65 G N 0.049 108.867 108.800 0.030 0.000 2.184 65 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.264 65 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.264 65 G C 0.112 174.989 174.900 -0.038 0.000 0.975 65 G CA -0.028 45.072 45.100 0.001 0.000 0.642 65 G HN 0.280 nan 8.290 nan 0.000 0.536 66 I N 1.470 122.013 120.570 -0.045 0.000 2.519 66 I HA 0.320 4.490 4.170 -0.000 0.000 0.287 66 I C 0.908 176.988 176.117 -0.061 0.000 1.047 66 I CA -1.186 60.080 61.300 -0.057 0.000 1.381 66 I CB 0.899 38.865 38.000 -0.057 0.000 1.417 66 I HN -0.101 nan 8.210 nan 0.000 0.540 67 I N 5.111 125.631 120.570 -0.083 0.000 2.371 67 I HA 0.181 4.351 4.170 -0.000 0.000 0.290 67 I C 0.522 176.565 176.117 -0.125 0.000 1.028 67 I CA -0.202 61.036 61.300 -0.103 0.000 1.345 67 I CB 0.337 38.258 38.000 -0.131 0.000 1.407 67 I HN 0.524 nan 8.210 nan 0.000 0.501 68 E N 6.991 127.114 120.200 -0.129 0.000 2.158 68 E HA 0.604 4.954 4.350 -0.000 0.000 0.271 68 E C -1.071 175.389 176.600 -0.234 0.000 0.911 68 E CA -0.659 55.645 56.400 -0.159 0.000 0.767 68 E CB 2.426 32.061 29.700 -0.107 0.000 1.120 68 E HN 0.393 nan 8.360 nan 0.000 0.405 69 L N 2.472 123.453 121.223 -0.404 0.000 2.362 69 L HA 0.446 4.786 4.340 -0.000 0.000 0.271 69 L C -0.365 176.098 176.870 -0.677 0.000 1.002 69 L CA -0.655 53.785 54.840 -0.667 0.000 0.818 69 L CB 1.798 43.128 42.059 -1.215 0.000 1.298 69 L HN 0.419 nan 8.230 nan 0.000 0.420 70 Q N 0.925 120.564 119.800 -0.267 0.000 2.389 70 Q HA 0.822 5.162 4.340 -0.000 0.000 0.277 70 Q C -0.646 175.652 176.000 0.497 0.000 1.082 70 Q CA -0.840 55.062 55.803 0.165 0.000 0.810 70 Q CB 3.158 31.943 28.738 0.079 0.000 1.374 70 Q HN 0.789 nan 8.270 nan 0.000 0.422 71 G N 0.507 109.635 108.800 0.546 0.000 2.600 71 G HA2 0.586 4.546 3.960 -0.000 0.000 0.293 71 G HA3 0.586 4.546 3.960 -0.000 0.000 0.293 71 G C -2.054 172.953 174.900 0.178 0.000 1.408 71 G CA -0.272 45.043 45.100 0.358 0.000 0.782 71 G HN 0.565 nan 8.290 nan 0.000 0.482 72 D N -1.710 118.805 120.400 0.193 0.000 2.685 72 D HA 0.587 5.226 4.640 -0.000 0.000 0.236 72 D C -0.934 175.528 176.300 0.271 0.000 1.233 72 D CA -0.079 54.030 54.000 0.181 0.000 0.760 72 D CB 1.994 42.891 40.800 0.161 0.000 1.410 72 D HN 0.572 nan 8.370 nan 0.000 0.439 73 S N 1.101 116.909 115.700 0.180 0.000 2.627 73 S HA 0.383 4.853 4.470 -0.000 0.000 0.283 73 S C -0.193 174.498 174.600 0.151 0.000 1.127 73 S CA -0.531 57.754 58.200 0.141 0.000 0.863 73 S CB 1.755 64.965 63.200 0.016 0.000 1.121 73 S HN 0.456 nan 8.310 nan 0.000 0.479 74 D N 1.317 121.783 120.400 0.110 0.000 2.234 74 D HA 0.227 4.867 4.640 -0.000 0.000 0.205 74 D C 0.494 176.824 176.300 0.051 0.000 0.962 74 D CA 0.742 54.803 54.000 0.102 0.000 0.855 74 D CB 0.140 40.975 40.800 0.059 0.000 0.951 74 D HN 0.626 nan 8.370 nan 0.000 0.500 75 A N -0.312 122.521 122.820 0.021 0.000 2.260 75 A HA 0.625 4.945 4.320 -0.000 0.000 0.314 75 A C 1.183 178.760 177.584 -0.011 0.000 1.257 75 A CA 0.175 52.218 52.037 0.009 0.000 0.871 75 A CB 1.350 20.351 19.000 0.001 0.000 1.166 75 A HN 0.084 nan 8.150 nan 0.000 0.522 76 A N 3.088 125.900 122.820 -0.014 0.000 1.903 76 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 76 A C 1.847 179.370 177.584 -0.102 0.000 1.191 76 A CA 1.846 53.854 52.037 -0.049 0.000 0.638 76 A CB -0.447 18.526 19.000 -0.045 0.000 0.823 76 A HN 0.769 nan 8.150 nan 0.000 0.451 77 I N -0.173 120.329 120.570 -0.114 0.000 2.226 77 I HA -0.174 3.996 4.170 -0.000 0.000 0.245 77 I C 2.504 178.549 176.117 -0.120 0.000 1.100 77 I CA 1.278 62.475 61.300 -0.171 0.000 1.374 77 I CB -0.944 36.976 38.000 -0.132 0.000 1.057 77 I HN 0.171 nan 8.210 nan 0.000 0.413 78 V N 0.717 120.585 119.914 -0.078 0.000 2.407 78 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 78 V C 2.519 178.552 176.094 -0.102 0.000 1.055 78 V CA 1.636 63.888 62.300 -0.080 0.000 1.049 78 V CB -0.723 31.064 31.823 -0.060 0.000 0.662 78 V HN 0.389 nan 8.190 nan 0.000 0.455 79 K N 0.239 120.583 120.400 -0.094 0.000 2.147 79 K HA -0.126 4.194 4.320 -0.000 0.000 0.205 79 K C 2.131 178.636 176.600 -0.158 0.000 1.049 79 K CA 1.389 57.609 56.287 -0.111 0.000 0.936 79 K CB -0.450 32.008 32.500 -0.070 0.000 0.722 79 K HN 0.517 nan 8.250 nan 0.000 0.446 80 G N 1.067 109.776 108.800 -0.152 0.000 2.408 80 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 80 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 80 G C 1.426 176.237 174.900 -0.149 0.000 1.150 80 G CA 0.421 45.420 45.100 -0.168 0.000 0.776 80 G HN 0.185 nan 8.290 nan 0.000 0.542 81 L N 0.123 121.264 121.223 -0.138 0.000 2.131 81 L HA -0.002 4.338 4.340 -0.000 0.000 0.210 81 L C 2.809 179.591 176.870 -0.147 0.000 1.092 81 L CA 0.558 55.324 54.840 -0.123 0.000 0.759 81 L CB -0.334 41.647 42.059 -0.131 0.000 0.903 81 L HN 0.217 nan 8.230 nan 0.000 0.435 82 I N -0.067 120.371 120.570 -0.220 0.000 2.226 82 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 82 I C 2.832 178.605 176.117 -0.573 0.000 1.100 82 I CA 1.149 62.212 61.300 -0.395 0.000 1.374 82 I CB -0.448 37.266 38.000 -0.477 0.000 1.057 82 I HN 0.195 nan 8.210 nan 0.000 0.413 83 A N 0.490 123.065 122.820 -0.409 0.000 1.908 83 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 83 A C 2.450 179.973 177.584 -0.103 0.000 1.181 83 A CA 1.761 53.631 52.037 -0.278 0.000 0.627 83 A CB -0.991 17.899 19.000 -0.183 0.000 0.818 83 A HN 0.238 nan 8.150 nan 0.000 0.445 84 V N -0.381 119.499 119.914 -0.057 0.000 2.287 84 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 84 V C 2.593 178.728 176.094 0.068 0.000 1.053 84 V CA 2.087 64.424 62.300 0.062 0.000 1.027 84 V CB -0.770 31.139 31.823 0.144 0.000 0.646 84 V HN 0.382 nan 8.190 nan 0.000 0.447 85 V N -0.629 119.323 119.914 0.063 0.000 2.332 85 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 85 V C 2.274 178.472 176.094 0.175 0.000 1.055 85 V CA 2.049 64.399 62.300 0.084 0.000 1.038 85 V CB -0.758 31.160 31.823 0.157 0.000 0.651 85 V HN 0.418 nan 8.190 nan 0.000 0.450 86 F N -0.249 119.704 119.950 0.005 0.000 2.134 86 F HA -0.082 4.445 4.527 -0.000 0.000 0.299 86 F C 2.238 178.011 175.800 -0.046 0.000 1.097 86 F CA 0.865 58.877 58.000 0.021 0.000 1.264 86 F CB -1.044 37.968 39.000 0.020 0.000 1.001 86 F HN 0.120 nan 8.300 nan 0.000 0.479 87 I N -0.371 120.278 120.570 0.133 0.000 2.179 87 I HA -0.327 3.843 4.170 -0.000 0.000 0.242 87 I C 2.402 178.429 176.117 -0.150 0.000 1.088 87 I CA 1.150 62.450 61.300 -0.000 0.000 1.357 87 I CB -0.580 37.421 38.000 0.002 0.000 1.051 87 I HN 0.060 nan 8.210 nan 0.000 0.409 88 L N -0.653 120.420 121.223 -0.250 0.000 2.042 88 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 88 L C 1.983 178.476 176.870 -0.627 0.000 1.076 88 L CA 1.442 55.945 54.840 -0.561 0.000 0.749 88 L CB -0.591 41.090 42.059 -0.630 0.000 0.893 88 L HN 0.261 nan 8.230 nan 0.000 0.432 89 Y N -0.767 119.354 120.300 -0.298 0.000 2.471 89 Y HA 0.089 4.639 4.550 -0.000 0.000 0.286 89 Y C 0.643 176.395 175.900 -0.246 0.000 1.188 89 Y CA -1.408 56.504 58.100 -0.314 0.000 1.286 89 Y CB -0.973 37.392 38.460 -0.160 0.000 1.072 89 Y HN 0.099 nan 8.280 nan 0.000 0.517 90 D N 1.459 121.809 120.400 -0.085 0.000 2.525 90 D HA 0.028 4.668 4.640 -0.000 0.000 0.235 90 D C 0.065 176.306 176.300 -0.097 0.000 1.137 90 D CA 0.810 54.762 54.000 -0.080 0.000 0.868 90 D CB 0.439 41.195 40.800 -0.074 0.000 1.180 90 D HN 0.285 nan 8.370 nan 0.000 0.465 94 P HA -0.103 nan 4.420 nan 0.000 0.215 94 P C 1.694 178.965 177.300 -0.048 0.000 1.157 94 P CA 1.353 64.417 63.100 -0.059 0.000 0.868 94 P CB 0.094 31.781 31.700 -0.022 0.000 0.788 95 Q N 0.019 119.809 119.800 -0.016 0.000 2.096 95 Q HA -0.189 4.151 4.340 -0.000 0.000 0.204 95 Q C 1.725 177.722 176.000 -0.004 0.000 0.982 95 Q CA 1.840 57.636 55.803 -0.011 0.000 0.850 95 Q CB -1.171 27.560 28.738 -0.013 0.000 0.901 95 Q HN 0.160 nan 8.270 nan 0.000 0.422 96 D N -0.193 120.201 120.400 -0.010 0.000 2.116 96 D HA -0.180 4.460 4.640 -0.000 0.000 0.193 96 D C 1.889 178.208 176.300 0.032 0.000 0.998 96 D CA 1.504 55.510 54.000 0.011 0.000 0.836 96 D CB -0.260 40.525 40.800 -0.024 0.000 0.951 96 D HN 0.376 nan 8.370 nan 0.000 0.449 97 I N 0.549 121.076 120.570 -0.071 0.000 2.264 97 I HA -0.229 3.941 4.170 -0.000 0.000 0.248 97 I C 2.412 178.513 176.117 -0.027 0.000 1.111 97 I CA 0.526 61.718 61.300 -0.180 0.000 1.382 97 I CB -0.097 37.619 38.000 -0.473 0.000 1.060 97 I HN -0.099 nan 8.210 nan 0.000 0.418 98 V N 1.574 121.482 119.914 -0.011 0.000 2.307 98 V HA -0.250 3.870 4.120 -0.000 0.000 0.245 98 V C 1.325 177.467 176.094 0.080 0.000 1.045 98 V CA 2.352 64.668 62.300 0.027 0.000 1.024 98 V CB -0.900 30.927 31.823 0.008 0.000 0.651 98 V HN 0.583 nan 8.190 nan 0.000 0.449 99 N N -0.604 118.152 118.700 0.094 0.000 2.370 99 N HA 0.085 4.825 4.740 -0.000 0.000 0.198 99 N C -0.020 175.589 175.510 0.166 0.000 1.156 99 N CA -0.083 53.029 53.050 0.102 0.000 0.839 99 N CB -0.075 38.457 38.487 0.075 0.000 0.989 99 N HN 0.474 nan 8.380 nan 0.000 0.468 100 F N 1.941 121.935 119.950 0.073 0.000 2.424 100 F HA 0.225 4.752 4.527 -0.000 0.000 0.356 100 F C -0.127 175.738 175.800 0.108 0.000 1.110 100 F CA -1.605 56.455 58.000 0.100 0.000 1.161 100 F CB 0.576 39.668 39.000 0.154 0.000 1.115 100 F HN -0.066 nan 8.300 nan 0.000 0.507 101 D N 5.568 125.630 120.400 -0.564 0.000 2.380 101 D HA 0.152 4.792 4.640 -0.000 0.000 0.230 101 D C 0.912 176.763 176.300 -0.749 0.000 1.154 101 D CA -0.330 53.410 54.000 -0.434 0.000 0.859 101 D CB 1.143 41.808 40.800 -0.224 0.000 1.045 101 D HN 0.384 nan 8.370 nan 0.000 0.495 102 V N 2.850 122.459 119.914 -0.508 0.000 2.871 102 V HA -0.012 4.108 4.120 -0.000 0.000 0.256 102 V C 2.288 178.176 176.094 -0.344 0.000 1.082 102 V CA 0.380 62.381 62.300 -0.498 0.000 1.105 102 V CB -0.517 31.035 31.823 -0.452 0.000 0.713 102 V HN 0.370 nan 8.190 nan 0.000 0.473 103 R N 1.466 121.895 120.500 -0.119 0.000 2.136 103 R HA -0.150 4.190 4.340 -0.000 0.000 0.242 103 R C 0.419 176.707 176.300 -0.020 0.000 1.131 103 R CA 2.828 58.934 56.100 0.011 0.000 0.937 103 R CB -2.259 28.044 30.300 0.004 0.000 0.863 103 R HN 0.468 nan 8.270 nan 0.000 0.435 104 P HA -0.133 nan 4.420 nan 0.000 0.218 104 P C 0.912 178.084 177.300 -0.213 0.000 1.148 104 P CA 1.209 64.212 63.100 -0.161 0.000 0.822 104 P CB -0.291 31.269 31.700 -0.234 0.000 0.784 105 W N -1.603 119.562 121.300 -0.225 0.000 2.407 105 W HA -0.028 4.632 4.660 -0.000 0.000 0.305 105 W C 2.019 178.462 176.519 -0.127 0.000 1.196 105 W CA 0.657 57.883 57.345 -0.198 0.000 1.311 105 W CB -1.371 27.926 29.460 -0.272 0.000 1.135 105 W HN -0.160 nan 8.180 nan 0.000 0.514 106 F N 0.574 120.619 119.950 0.158 0.000 2.216 106 F HA -0.154 4.373 4.527 -0.000 0.000 0.300 106 F C 2.292 178.079 175.800 -0.022 0.000 1.085 106 F CA 1.466 59.488 58.000 0.036 0.000 1.326 106 F CB -1.387 37.622 39.000 0.016 0.000 1.027 106 F HN 0.045 nan 8.300 nan 0.000 0.497 107 E N 0.600 120.883 120.200 0.138 0.000 2.047 107 E HA -0.147 4.202 4.350 -0.000 0.000 0.191 107 E C 0.990 177.590 176.600 -0.000 0.000 0.987 107 E CA 0.811 57.238 56.400 0.044 0.000 0.799 107 E CB 0.079 29.779 29.700 0.000 0.000 0.752 107 E HN 0.266 nan 8.360 nan 0.000 0.449 111 L N 0.919 122.049 121.223 -0.154 0.000 1.951 111 L HA -0.149 4.191 4.340 -0.000 0.000 0.222 111 L C 2.685 179.476 176.870 -0.132 0.000 1.078 111 L CA 3.444 58.144 54.840 -0.233 0.000 0.778 111 L CB -0.483 41.456 42.059 -0.200 0.000 0.893 111 L HN 0.752 nan 8.230 nan 0.000 0.436 112 T N -2.937 111.545 114.554 -0.120 0.000 3.194 112 T HA 0.018 4.368 4.350 -0.000 0.000 0.251 112 T C 0.951 175.636 174.700 -0.024 0.000 1.132 112 T CA -0.244 61.813 62.100 -0.071 0.000 1.028 112 T CB -0.304 68.496 68.868 -0.114 0.000 0.976 112 T HN 0.187 nan 8.240 nan 0.000 0.535 113 Q N 1.190 120.966 119.800 -0.040 0.000 2.352 113 Q HA 0.085 4.425 4.340 -0.000 0.000 0.260 113 Q C 0.349 176.363 176.000 0.024 0.000 0.976 113 Q CA 0.384 56.113 55.803 -0.122 0.000 0.881 113 Q CB 0.236 28.846 28.738 -0.214 0.000 1.235 113 Q HN 0.586 nan 8.270 nan 0.000 0.419 114 H N -0.306 118.860 119.070 0.161 0.000 3.415 114 H HA -0.222 4.334 4.556 -0.000 0.000 0.213 114 H C -0.430 175.122 175.328 0.374 0.000 1.091 114 H CA 0.721 56.936 56.048 0.277 0.000 1.182 114 H CB -1.685 28.362 29.762 0.475 0.000 1.160 114 H HN 0.375 nan 8.280 nan 0.000 0.319 115 L N 1.008 122.417 121.223 0.310 0.000 2.331 115 L HA 0.370 4.710 4.340 -0.000 0.000 0.268 115 L C 1.296 178.262 176.870 0.160 0.000 1.015 115 L CA -0.435 54.582 54.840 0.295 0.000 0.807 115 L CB 1.369 43.566 42.059 0.230 0.000 1.293 115 L HN 0.174 nan 8.230 nan 0.000 0.451 116 T N -2.591 112.047 114.554 0.139 0.000 2.903 116 T HA 0.069 4.419 4.350 -0.000 0.000 0.314 116 T C -1.883 172.844 174.700 0.044 0.000 1.078 116 T CA -1.046 61.098 62.100 0.073 0.000 1.114 116 T CB 0.635 69.543 68.868 0.066 0.000 0.987 116 T HN 0.368 nan 8.240 nan 0.000 0.548 117 P HA -0.181 nan 4.420 nan 0.000 0.217 117 P C 1.958 179.256 177.300 -0.004 0.000 1.151 117 P CA 1.669 64.770 63.100 0.003 0.000 0.849 117 P CB -0.181 31.518 31.700 -0.001 0.000 0.787 118 S N -1.234 114.466 115.700 0.001 0.000 2.419 118 S HA -0.150 4.319 4.470 -0.000 0.000 0.233 118 S C 1.916 176.505 174.600 -0.020 0.000 1.016 118 S CA 0.675 58.869 58.200 -0.009 0.000 0.974 118 S CB -0.736 62.461 63.200 -0.005 0.000 0.786 118 S HN -0.026 nan 8.310 nan 0.000 0.492 119 R N 2.515 123.009 120.500 -0.011 0.000 2.083 119 R HA -0.039 4.301 4.340 -0.000 0.000 0.237 119 R C 2.849 179.103 176.300 -0.077 0.000 1.137 119 R CA 1.843 57.924 56.100 -0.032 0.000 0.951 119 R CB -1.987 28.310 30.300 -0.006 0.000 0.851 119 R HN 0.775 nan 8.270 nan 0.000 0.434 120 S N 0.680 116.334 115.700 -0.076 0.000 2.423 120 S HA -0.121 4.349 4.470 -0.000 0.000 0.231 120 S C 1.917 176.463 174.600 -0.089 0.000 1.014 120 S CA 0.762 58.896 58.200 -0.110 0.000 0.965 120 S CB -0.138 63.011 63.200 -0.086 0.000 0.785 120 S HN 0.356 nan 8.310 nan 0.000 0.495 121 Q N 1.015 120.780 119.800 -0.058 0.000 2.137 121 Q HA 0.104 4.444 4.340 -0.000 0.000 0.198 121 Q C 2.466 178.438 176.000 -0.047 0.000 0.960 121 Q CA 1.122 56.899 55.803 -0.043 0.000 0.847 121 Q CB -0.584 28.137 28.738 -0.030 0.000 0.915 121 Q HN 0.727 nan 8.270 nan 0.000 0.448 122 G N 0.838 109.604 108.800 -0.056 0.000 2.403 122 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.216 122 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.216 122 G C 1.356 176.214 174.900 -0.069 0.000 1.154 122 G CA 0.345 45.411 45.100 -0.058 0.000 0.784 122 G HN 0.194 nan 8.290 nan 0.000 0.538 123 L N 0.716 121.873 121.223 -0.111 0.000 2.012 123 L HA 0.003 4.343 4.340 -0.000 0.000 0.210 123 L C 2.620 179.437 176.870 -0.090 0.000 1.073 123 L CA 2.328 57.071 54.840 -0.162 0.000 0.748 123 L CB -0.624 41.237 42.059 -0.329 0.000 0.891 123 L HN 0.250 nan 8.230 nan 0.000 0.431 124 E N 0.033 120.191 120.200 -0.070 0.000 2.110 124 E HA -0.032 4.318 4.350 -0.000 0.000 0.193 124 E C 1.183 177.798 176.600 0.025 0.000 0.988 124 E CA 0.803 57.201 56.400 -0.003 0.000 0.804 124 E CB -0.361 29.336 29.700 -0.005 0.000 0.745 124 E HN 0.621 nan 8.360 nan 0.000 0.458 128 R N 1.525 122.104 120.500 0.130 0.000 2.096 128 R HA -0.044 4.296 4.340 -0.000 0.000 0.235 128 R C 2.110 178.455 176.300 0.075 0.000 1.127 128 R CA 1.830 57.986 56.100 0.093 0.000 0.968 128 R CB -0.091 30.248 30.300 0.065 0.000 0.861 128 R HN 0.420 nan 8.270 nan 0.000 0.440 129 A N 0.946 123.812 122.820 0.076 0.000 1.883 129 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 129 A C 2.120 179.741 177.584 0.061 0.000 1.186 129 A CA 1.533 53.608 52.037 0.062 0.000 0.624 129 A CB -0.526 18.512 19.000 0.065 0.000 0.822 129 A HN 0.340 nan 8.150 nan 0.000 0.444 130 I N -0.956 119.668 120.570 0.090 0.000 2.179 130 I HA -0.261 3.908 4.170 -0.000 0.000 0.242 130 I C 2.762 178.864 176.117 -0.024 0.000 1.088 130 I CA 1.430 62.758 61.300 0.047 0.000 1.357 130 I CB -0.358 37.709 38.000 0.112 0.000 1.051 130 I HN 0.281 nan 8.210 nan 0.000 0.409 131 R N 0.775 121.283 120.500 0.012 0.000 2.120 131 R HA -0.139 4.201 4.340 -0.000 0.000 0.234 131 R C 2.430 178.728 176.300 -0.004 0.000 1.123 131 R CA 1.372 57.468 56.100 -0.007 0.000 0.975 131 R CB -0.488 29.848 30.300 0.060 0.000 0.866 131 R HN 0.386 nan 8.270 nan 0.000 0.446 132 A N 1.732 124.560 122.820 0.014 0.000 1.845 132 A HA -0.203 4.117 4.320 -0.000 0.000 0.215 132 A C 1.943 179.527 177.584 -0.000 0.000 1.195 132 A CA 1.457 53.501 52.037 0.012 0.000 0.616 132 A CB -0.318 18.694 19.000 0.020 0.000 0.832 132 A HN 0.190 nan 8.150 nan 0.000 0.443 133 K N -0.344 120.054 120.400 -0.004 0.000 2.063 133 K HA -0.089 4.231 4.320 -0.000 0.000 0.208 133 K C 2.320 178.903 176.600 -0.028 0.000 1.048 133 K CA 1.148 57.428 56.287 -0.012 0.000 0.928 133 K CB -0.361 32.133 32.500 -0.010 0.000 0.713 133 K HN 0.453 nan 8.250 nan 0.000 0.442 134 A N 1.599 124.387 122.820 -0.052 0.000 1.883 134 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 134 A C 2.402 179.964 177.584 -0.036 0.000 1.186 134 A CA 2.027 54.023 52.037 -0.069 0.000 0.624 134 A CB -0.834 18.090 19.000 -0.127 0.000 0.822 134 A HN 0.352 nan 8.150 nan 0.000 0.444 135 A N -0.191 122.615 122.820 -0.023 0.000 1.908 135 A HA 0.120 4.440 4.320 -0.000 0.000 0.218 135 A C 2.529 180.111 177.584 -0.002 0.000 1.181 135 A CA 2.288 54.320 52.037 -0.008 0.000 0.627 135 A CB -1.109 17.891 19.000 -0.000 0.000 0.818 135 A HN 1.136 nan 8.150 nan 0.000 0.445 136 A N -0.201 122.618 122.820 -0.002 0.000 1.883 136 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 136 A C 2.175 179.761 177.584 0.004 0.000 1.186 136 A CA 1.695 53.733 52.037 0.002 0.000 0.624 136 A CB -0.679 18.321 19.000 0.000 0.000 0.822 136 A HN 0.490 nan 8.150 nan 0.000 0.444 137 L N 0.465 121.688 121.223 0.001 0.000 2.156 137 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 137 L C 2.807 179.693 176.870 0.027 0.000 1.095 137 L CA 1.335 56.181 54.840 0.009 0.000 0.770 137 L CB -0.404 41.654 42.059 -0.001 0.000 0.914 137 L HN 0.603 nan 8.230 nan 0.000 0.439 138 S N 0.596 116.307 115.700 0.019 0.000 2.507 138 S HA -0.115 4.355 4.470 -0.000 0.000 0.235 138 S C 1.798 176.418 174.600 0.033 0.000 0.988 138 S CA 0.864 59.082 58.200 0.030 0.000 0.944 138 S CB -0.524 62.679 63.200 0.005 0.000 0.762 138 S HN 0.472 nan 8.310 nan 0.000 0.526 139 L N 0.586 121.825 121.223 0.027 0.000 2.270 139 L HA 0.326 4.666 4.340 -0.000 0.000 0.210 139 L C 0.404 177.300 176.870 0.044 0.000 1.104 139 L CA 0.451 55.306 54.840 0.026 0.000 0.804 139 L CB -0.849 41.219 42.059 0.016 0.000 0.937 139 L HN 0.289 nan 8.230 nan 0.000 0.450 140 E N 0.209 120.442 120.200 0.054 0.000 2.028 140 E HA 0.241 4.591 4.350 -0.000 0.000 0.266 140 E C -0.759 175.910 176.600 0.115 0.000 0.962 140 E CA -0.605 55.830 56.400 0.059 0.000 0.784 140 E CB 0.378 30.092 29.700 0.025 0.000 1.114 140 E HN 0.258 nan 8.360 nan 0.000 0.414 141 H N 2.245 121.324 119.070 0.016 0.000 2.615 141 H HA 0.071 4.626 4.556 -0.000 0.000 0.363 141 H C 0.338 175.698 175.328 0.054 0.000 1.148 141 H CA -0.221 55.852 56.048 0.042 0.000 1.401 141 H CB 0.579 30.370 29.762 0.049 0.000 1.461 141 H HN 0.556 nan 8.280 nan 0.000 0.588 142 H N 1.817 120.444 119.070 -0.738 0.000 1.744 142 H HA -0.074 4.482 4.556 -0.000 0.000 0.315 142 H C 0.960 175.958 175.328 -0.549 0.000 2.019 142 H CA 0.585 56.283 56.048 -0.583 0.000 1.332 142 H CB 0.351 29.797 29.762 -0.526 0.000 1.669 142 H HN 0.782 nan 8.280 nan 0.000 0.477 143 H N -0.293 118.517 119.070 -0.433 0.000 2.501 143 H HA -0.032 4.524 4.556 -0.000 0.000 0.317 143 H C 0.505 175.695 175.328 -0.230 0.000 1.057 143 H CA 1.564 57.400 56.048 -0.354 0.000 1.371 143 H CB -0.639 28.855 29.762 -0.447 0.000 1.501 143 H HN 0.695 nan 8.280 nan 0.000 0.620 144 H N 0.000 119.150 119.070 0.133 0.000 2.539 144 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 144 H CA 0.000 56.089 56.048 0.068 0.000 1.023 144 H CB 0.000 29.705 29.762 -0.095 0.000 1.292 144 H HN 0.000 nan 8.280 nan 0.000 0.496