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 2qxu_1_C DATA FIRST_RESID 3 DATA SEQUENCE HNPVVMVHGI GGASFNFAGI KSYLVSQGWS RDKLYAVDFW DKTGTNYNNG DATA SEQUENCE PVLSRFVQKV LDETGAKKVD IVAHSMGGAN TLYYIKNLDG GNKVANVVTL DATA SEQUENCE GGANRLTTGK ALPGTDPNQK ILYTSIYSSA DMIVMNYLSR LDGARNVQIH DATA SEQUENCE GVGHIGLLYS SQVNSLIKEG LNGGGQNTN 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.327 175.328 -0.002 0.000 0.993 3 H CA 0.000 55.951 56.048 -0.162 0.000 1.023 3 H CB 0.000 29.478 29.762 -0.474 0.000 1.292 4 N N 3.028 121.855 118.700 0.210 0.000 2.453 4 N HA 0.108 4.848 4.740 -0.000 0.000 0.253 4 N C -2.417 173.211 175.510 0.197 0.000 1.252 4 N CA -1.310 51.832 53.050 0.153 0.000 0.917 4 N CB 0.551 39.111 38.487 0.122 0.000 1.117 4 N HN 0.303 nan 8.380 nan 0.000 0.442 5 P HA 0.057 nan 4.420 nan 0.000 0.269 5 P C -0.591 176.808 177.300 0.165 0.000 1.209 5 P CA -0.024 63.188 63.100 0.187 0.000 0.776 5 P CB 0.666 32.432 31.700 0.111 0.000 0.876 6 V N 3.980 124.009 119.914 0.191 0.000 2.435 6 V HA 0.268 4.388 4.120 -0.000 0.000 0.290 6 V C 0.090 176.235 176.094 0.086 0.000 1.030 6 V CA -0.561 61.791 62.300 0.087 0.000 0.881 6 V CB 1.972 33.784 31.823 -0.018 0.000 0.983 6 V HN 0.195 nan 8.190 nan 0.000 0.445 7 V N 6.260 126.187 119.914 0.022 0.000 2.357 7 V HA 0.434 4.554 4.120 -0.000 0.000 0.284 7 V C 0.060 176.058 176.094 -0.160 0.000 1.018 7 V CA -0.349 61.964 62.300 0.022 0.000 0.841 7 V CB 1.388 33.249 31.823 0.064 0.000 0.991 7 V HN 0.826 nan 8.190 nan 0.000 0.437 8 M N 5.234 124.629 119.600 -0.342 0.000 2.144 8 M HA 0.498 4.978 4.480 -0.000 0.000 0.356 8 M C -0.832 175.114 176.300 -0.590 0.000 1.217 8 M CA -0.494 54.343 55.300 -0.772 0.000 1.087 8 M CB 1.634 33.341 32.600 -1.489 0.000 1.609 8 M HN 0.331 nan 8.290 nan 0.000 0.467 9 V N 3.203 122.936 119.914 -0.302 0.000 2.357 9 V HA 0.260 4.380 4.120 -0.000 0.000 0.284 9 V C -0.191 176.114 176.094 0.351 0.000 1.018 9 V CA -0.885 61.399 62.300 -0.026 0.000 0.841 9 V CB 0.502 32.361 31.823 0.060 0.000 0.991 9 V HN 0.895 nan 8.190 nan 0.000 0.437 10 H N 2.769 122.098 119.070 0.432 0.000 2.534 10 H HA 0.804 5.360 4.556 -0.000 0.000 0.364 10 H C 0.563 176.081 175.328 0.316 0.000 1.328 10 H CA 0.133 56.439 56.048 0.430 0.000 1.415 10 H CB 0.853 30.788 29.762 0.289 0.000 1.573 10 H HN 0.608 nan 8.280 nan 0.000 0.601 11 G N -0.073 109.031 108.800 0.506 0.000 2.849 11 G HA2 0.346 4.306 3.960 -0.000 0.000 0.174 11 G HA3 0.346 4.306 3.960 -0.000 0.000 0.174 11 G C -0.237 174.853 174.900 0.317 0.000 1.370 11 G CA -1.096 44.174 45.100 0.284 0.000 1.040 11 G HN 0.682 nan 8.290 nan 0.000 0.582 12 I N 1.445 122.099 120.570 0.139 0.000 2.618 12 I HA 0.244 4.414 4.170 -0.000 0.000 0.284 12 I C 1.602 177.776 176.117 0.094 0.000 1.146 12 I CA 1.372 62.724 61.300 0.087 0.000 1.425 12 I CB 0.768 38.778 38.000 0.017 0.000 1.383 12 I HN 0.837 nan 8.210 nan 0.000 0.562 13 G N 4.385 113.227 108.800 0.069 0.000 2.200 13 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.267 13 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.267 13 G C 0.557 175.439 174.900 -0.030 0.000 0.993 13 G CA 0.308 45.425 45.100 0.029 0.000 0.701 13 G HN 0.974 nan 8.290 nan 0.000 0.524 14 G N -1.155 107.583 108.800 -0.104 0.000 2.510 14 G HA2 0.948 4.908 3.960 -0.000 0.000 0.280 14 G HA3 0.948 4.908 3.960 -0.000 0.000 0.280 14 G C 0.030 174.476 174.900 -0.757 0.000 1.386 14 G CA 0.490 45.417 45.100 -0.288 0.000 1.047 14 G HN 1.734 nan 8.290 nan 0.000 0.527 15 A N -2.286 120.142 122.820 -0.653 0.000 2.540 15 A HA 0.589 4.909 4.320 -0.000 0.000 0.291 15 A C 0.983 178.519 177.584 -0.079 0.000 1.083 15 A CA 0.615 52.385 52.037 -0.445 0.000 0.650 15 A CB 0.346 19.266 19.000 -0.133 0.000 1.292 15 A HN 1.612 nan 8.150 nan 0.000 0.435 16 S N -0.608 115.013 115.700 -0.132 0.000 2.442 16 S HA -0.073 4.397 4.470 -0.000 0.000 0.236 16 S C 1.282 175.864 174.600 -0.031 0.000 1.007 16 S CA 1.957 60.116 58.200 -0.068 0.000 0.965 16 S CB -0.650 62.375 63.200 -0.292 0.000 0.773 16 S HN 0.638 nan 8.310 nan 0.000 0.504 17 F N 3.009 123.002 119.950 0.073 0.000 2.293 17 F HA 0.114 4.641 4.527 -0.000 0.000 0.300 17 F C 2.186 177.999 175.800 0.023 0.000 1.086 17 F CA 0.139 58.168 58.000 0.048 0.000 1.375 17 F CB -0.958 38.053 39.000 0.018 0.000 1.045 17 F HN 0.212 nan 8.300 nan 0.000 0.516 18 N N -0.117 118.637 118.700 0.090 0.000 2.364 18 N HA -0.168 4.572 4.740 -0.000 0.000 0.183 18 N C 1.340 176.640 175.510 -0.350 0.000 1.022 18 N CA 1.040 54.003 53.050 -0.146 0.000 0.883 18 N CB -0.598 37.665 38.487 -0.373 0.000 0.965 18 N HN 0.249 nan 8.380 nan 0.000 0.438 19 F N 0.850 120.761 119.950 -0.065 0.000 2.797 19 F HA 0.304 4.831 4.527 -0.000 0.000 0.302 19 F C 2.014 177.780 175.800 -0.057 0.000 1.130 19 F CA -0.418 57.512 58.000 -0.118 0.000 1.387 19 F CB -0.322 38.622 39.000 -0.093 0.000 1.107 19 F HN -0.049 nan 8.300 nan 0.000 0.577 20 A N 0.685 123.603 122.820 0.163 0.000 1.903 20 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 20 A C 2.636 180.299 177.584 0.133 0.000 1.191 20 A CA 2.217 54.355 52.037 0.169 0.000 0.638 20 A CB -1.441 17.680 19.000 0.202 0.000 0.823 20 A HN 0.423 nan 8.150 nan 0.000 0.451 21 G N -0.387 108.486 108.800 0.121 0.000 2.421 21 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.216 21 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.216 21 G C 1.549 176.485 174.900 0.061 0.000 1.171 21 G CA 1.063 46.229 45.100 0.110 0.000 0.775 21 G HN 0.494 nan 8.290 nan 0.000 0.543 22 I N 0.426 120.993 120.570 -0.005 0.000 2.226 22 I HA -0.165 4.005 4.170 -0.000 0.000 0.245 22 I C 2.719 178.881 176.117 0.075 0.000 1.100 22 I CA 1.461 62.783 61.300 0.038 0.000 1.374 22 I CB -0.199 37.840 38.000 0.064 0.000 1.057 22 I HN 0.159 nan 8.210 nan 0.000 0.413 23 K N 0.908 121.346 120.400 0.064 0.000 2.032 23 K HA -0.181 4.139 4.320 -0.000 0.000 0.209 23 K C 2.255 178.875 176.600 0.032 0.000 1.048 23 K CA 1.976 58.276 56.287 0.021 0.000 0.927 23 K CB -0.016 32.508 32.500 0.040 0.000 0.712 23 K HN 0.159 nan 8.250 nan 0.000 0.441 24 S N 0.025 115.767 115.700 0.071 0.000 2.399 24 S HA -0.171 4.299 4.470 -0.000 0.000 0.231 24 S C 1.555 176.200 174.600 0.074 0.000 1.022 24 S CA 1.239 59.482 58.200 0.071 0.000 0.983 24 S CB -0.432 62.821 63.200 0.088 0.000 0.803 24 S HN 0.446 nan 8.310 nan 0.000 0.480 25 Y N 2.348 122.640 120.300 -0.013 0.000 2.133 25 Y HA -0.032 4.518 4.550 -0.000 0.000 0.287 25 Y C 1.835 177.718 175.900 -0.029 0.000 1.134 25 Y CA 1.202 59.289 58.100 -0.021 0.000 1.133 25 Y CB -0.546 37.882 38.460 -0.052 0.000 0.987 25 Y HN 0.117 nan 8.280 nan 0.000 0.502 26 L N -0.869 120.210 121.223 -0.239 0.000 2.083 26 L HA -0.227 4.113 4.340 -0.000 0.000 0.209 26 L C 2.378 179.222 176.870 -0.043 0.000 1.083 26 L CA 1.202 55.819 54.840 -0.371 0.000 0.752 26 L CB -0.829 40.903 42.059 -0.544 0.000 0.899 26 L HN 0.156 nan 8.230 nan 0.000 0.433 27 V N 0.012 119.919 119.914 -0.013 0.000 2.332 27 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 27 V C 2.659 178.770 176.094 0.027 0.000 1.055 27 V CA 2.131 64.464 62.300 0.054 0.000 1.038 27 V CB -0.703 31.141 31.823 0.035 0.000 0.651 27 V HN 0.659 nan 8.190 nan 0.000 0.450 28 S N -0.706 114.970 115.700 -0.041 0.000 2.474 28 S HA -0.160 4.310 4.470 -0.000 0.000 0.235 28 S C 1.626 176.189 174.600 -0.063 0.000 0.997 28 S CA 0.834 59.005 58.200 -0.047 0.000 0.949 28 S CB -0.223 62.946 63.200 -0.051 0.000 0.766 28 S HN 0.612 nan 8.310 nan 0.000 0.517 29 Q N 0.217 119.969 119.800 -0.080 0.000 2.282 29 Q HA 0.341 4.681 4.340 -0.000 0.000 0.206 29 Q C 1.361 177.457 176.000 0.160 0.000 0.878 29 Q CA 0.680 56.492 55.803 0.017 0.000 0.944 29 Q CB 0.754 29.455 28.738 -0.062 0.000 1.100 29 Q HN 0.762 nan 8.270 nan 0.000 0.509 30 G N -0.805 108.084 108.800 0.148 0.000 2.336 30 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.194 30 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.194 30 G C -0.183 174.762 174.900 0.075 0.000 0.999 30 G CA -0.666 44.474 45.100 0.067 0.000 0.669 30 G HN 0.164 nan 8.290 nan 0.000 0.482 31 W N 2.014 123.299 121.300 -0.025 0.000 2.170 31 W HA 0.564 5.224 4.660 -0.000 0.000 0.336 31 W C 0.277 176.792 176.519 -0.006 0.000 1.283 31 W CA 0.423 57.747 57.345 -0.035 0.000 1.224 31 W CB 0.990 30.349 29.460 -0.168 0.000 1.132 31 W HN 0.110 nan 8.180 nan 0.000 0.571 32 S N 2.355 118.173 115.700 0.198 0.000 2.489 32 S HA 0.082 4.552 4.470 -0.000 0.000 0.277 32 S C 1.080 175.733 174.600 0.088 0.000 1.230 32 S CA -0.660 57.605 58.200 0.108 0.000 1.053 32 S CB 1.601 64.843 63.200 0.070 0.000 0.955 32 S HN 0.397 nan 8.310 nan 0.000 0.488 33 R N 2.720 123.248 120.500 0.047 0.000 2.119 33 R HA -0.154 4.186 4.340 -0.000 0.000 0.246 33 R C 0.929 177.195 176.300 -0.056 0.000 1.146 33 R CA 1.850 57.953 56.100 0.004 0.000 0.962 33 R CB -0.308 29.992 30.300 -0.001 0.000 0.863 33 R HN 0.588 nan 8.270 nan 0.000 0.442 34 D N -0.537 119.830 120.400 -0.055 0.000 2.371 34 D HA -0.093 4.547 4.640 -0.000 0.000 0.221 34 D C 0.879 177.082 176.300 -0.162 0.000 0.986 34 D CA 0.805 54.733 54.000 -0.121 0.000 0.899 34 D CB 0.179 40.944 40.800 -0.057 0.000 0.902 34 D HN 0.052 nan 8.370 nan 0.000 0.530 35 K N 0.070 120.448 120.400 -0.037 0.000 2.373 35 K HA 0.234 4.554 4.320 -0.000 0.000 0.202 35 K C -0.180 176.506 176.600 0.144 0.000 1.025 35 K CA -0.005 56.348 56.287 0.110 0.000 1.115 35 K CB 0.224 32.827 32.500 0.171 0.000 0.858 35 K HN -0.010 nan 8.250 nan 0.000 0.525 36 L N 2.400 123.601 121.223 -0.038 0.000 2.301 36 L HA 0.394 4.734 4.340 -0.000 0.000 0.278 36 L C -0.937 175.876 176.870 -0.095 0.000 1.022 36 L CA -0.992 53.845 54.840 -0.005 0.000 0.854 36 L CB 0.474 42.511 42.059 -0.038 0.000 1.226 36 L HN -0.005 nan 8.230 nan 0.000 0.429 37 Y N 1.760 122.064 120.300 0.007 0.000 2.419 37 Y HA 0.699 5.249 4.550 0.000 0.000 0.328 37 Y C 0.401 176.295 175.900 -0.010 0.000 1.162 37 Y CA -0.805 57.344 58.100 0.081 0.000 1.174 37 Y CB 1.919 40.505 38.460 0.209 0.000 1.228 37 Y HN 0.514 nan 8.280 nan 0.000 0.473 38 A N 1.877 124.768 122.820 0.120 0.000 2.375 38 A HA 0.574 4.894 4.320 -0.000 0.000 0.295 38 A C -1.354 175.931 177.584 -0.498 0.000 1.066 38 A CA -0.702 51.215 52.037 -0.201 0.000 0.722 38 A CB 0.909 19.815 19.000 -0.156 0.000 1.206 38 A HN 0.604 nan 8.150 nan 0.000 0.435 39 V N 2.362 121.698 119.914 -0.964 0.000 2.834 39 V HA 0.365 4.485 4.120 -0.000 0.000 0.301 39 V C -0.659 174.834 176.094 -1.002 0.000 1.066 39 V CA -0.135 61.224 62.300 -1.568 0.000 1.052 39 V CB 1.287 32.090 31.823 -1.701 0.000 1.021 39 V HN 0.855 nan 8.190 nan 0.000 0.480 40 D N 4.530 124.430 120.400 -0.834 0.000 2.362 40 D HA 0.407 5.047 4.640 -0.000 0.000 0.247 40 D C -1.162 174.863 176.300 -0.457 0.000 1.050 40 D CA 0.108 53.848 54.000 -0.432 0.000 0.839 40 D CB 1.769 42.471 40.800 -0.165 0.000 1.283 40 D HN 0.354 nan 8.370 nan 0.000 0.477 41 F N 1.622 121.586 119.950 0.023 0.000 2.469 41 F HA 0.250 4.777 4.527 0.000 0.000 0.332 41 F C 1.346 177.173 175.800 0.045 0.000 1.103 41 F CA -1.167 56.788 58.000 -0.075 0.000 0.979 41 F CB 1.067 39.942 39.000 -0.209 0.000 1.137 41 F HN 0.476 nan 8.300 nan 0.000 0.463 42 W N -0.015 121.422 121.300 0.228 0.000 2.658 42 W HA 0.075 4.735 4.660 -0.000 0.000 0.263 42 W C -0.108 176.484 176.519 0.122 0.000 1.274 42 W CA 0.171 57.599 57.345 0.139 0.000 1.343 42 W CB -0.279 29.238 29.460 0.095 0.000 1.106 42 W HN 0.368 nan 8.180 nan 0.000 0.615 43 D N 2.648 122.779 120.400 -0.448 0.000 2.365 43 D HA 0.086 4.726 4.640 -0.000 0.000 0.237 43 D C 0.987 177.204 176.300 -0.139 0.000 1.190 43 D CA 0.165 53.906 54.000 -0.432 0.000 0.867 43 D CB 1.211 41.508 40.800 -0.839 0.000 1.050 43 D HN -0.008 nan 8.370 nan 0.000 0.491 44 K N 1.223 121.623 120.400 -0.001 0.000 2.211 44 K HA -0.089 4.231 4.320 -0.000 0.000 0.203 44 K C 1.716 178.310 176.600 -0.009 0.000 1.050 44 K CA 1.257 57.566 56.287 0.036 0.000 0.945 44 K CB 0.098 32.632 32.500 0.057 0.000 0.732 44 K HN 0.486 nan 8.250 nan 0.000 0.451 45 T N -2.414 112.105 114.554 -0.060 0.000 3.113 45 T HA 0.085 4.435 4.350 -0.000 0.000 0.256 45 T C 1.323 175.943 174.700 -0.133 0.000 1.131 45 T CA 0.427 62.481 62.100 -0.077 0.000 1.074 45 T CB 0.008 68.833 68.868 -0.073 0.000 0.944 45 T HN 0.302 nan 8.240 nan 0.000 0.516 46 G N 2.603 111.279 108.800 -0.206 0.000 2.249 46 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.273 46 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.273 46 G C 0.198 174.885 174.900 -0.355 0.000 1.036 46 G CA 0.417 45.320 45.100 -0.330 0.000 0.824 46 G HN 1.204 nan 8.290 nan 0.000 0.504 47 T N -2.152 112.210 114.554 -0.320 0.000 2.932 47 T HA 0.258 4.608 4.350 -0.000 0.000 0.312 47 T C 1.505 175.980 174.700 -0.374 0.000 1.071 47 T CA 0.278 62.213 62.100 -0.275 0.000 1.128 47 T CB 1.018 69.778 68.868 -0.181 0.000 0.984 47 T HN 0.111 nan 8.240 nan 0.000 0.549 48 N N 0.636 119.091 118.700 -0.408 0.000 2.188 48 N HA -0.105 4.635 4.740 -0.000 0.000 0.184 48 N C 1.352 176.459 175.510 -0.672 0.000 1.018 48 N CA 1.031 53.675 53.050 -0.677 0.000 0.858 48 N CB -0.800 37.070 38.487 -1.028 0.000 0.989 48 N HN 0.790 nan 8.380 nan 0.000 0.426 49 Y N 2.037 122.024 120.300 -0.522 0.000 2.151 49 Y HA -0.199 4.351 4.550 -0.000 0.000 0.284 49 Y C 1.835 177.640 175.900 -0.159 0.000 1.166 49 Y CA 1.705 59.649 58.100 -0.261 0.000 1.163 49 Y CB -0.155 38.223 38.460 -0.138 0.000 0.974 49 Y HN 0.100 nan 8.280 nan 0.000 0.511 50 N N -0.534 118.044 118.700 -0.203 0.000 2.387 50 N HA -0.084 4.656 4.740 -0.000 0.000 0.176 50 N C 1.258 176.552 175.510 -0.360 0.000 1.022 50 N CA 0.992 53.867 53.050 -0.293 0.000 0.883 50 N CB -0.393 37.764 38.487 -0.550 0.000 1.019 50 N HN 0.348 nan 8.380 nan 0.000 0.435 51 N N 0.814 119.214 118.700 -0.501 0.000 2.300 51 N HA -0.013 4.727 4.740 -0.000 0.000 0.179 51 N C 1.805 177.175 175.510 -0.233 0.000 1.016 51 N CA 0.876 53.560 53.050 -0.609 0.000 0.876 51 N CB -0.636 37.112 38.487 -1.232 0.000 0.979 51 N HN 0.231 nan 8.380 nan 0.000 0.432 52 G N 1.815 110.523 108.800 -0.153 0.000 2.514 52 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.217 52 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.217 52 G C -0.727 174.253 174.900 0.133 0.000 1.198 52 G CA 0.725 45.909 45.100 0.139 0.000 0.780 52 G HN 0.327 nan 8.290 nan 0.000 0.565 53 P HA -0.044 nan 4.420 nan 0.000 0.215 53 P C 2.160 179.520 177.300 0.099 0.000 1.153 53 P CA 0.906 64.060 63.100 0.089 0.000 0.853 53 P CB -0.114 31.612 31.700 0.043 0.000 0.788 54 V N -0.535 119.457 119.914 0.130 0.000 2.343 54 V HA -0.211 3.909 4.120 -0.000 0.000 0.247 54 V C 2.363 178.540 176.094 0.138 0.000 1.051 54 V CA 1.553 63.967 62.300 0.190 0.000 1.036 54 V CB -1.211 30.796 31.823 0.307 0.000 0.654 54 V HN 0.065 nan 8.190 nan 0.000 0.451 55 L N 0.131 121.426 121.223 0.120 0.000 2.083 55 L HA -0.109 4.231 4.340 -0.000 0.000 0.209 55 L C 2.623 179.309 176.870 -0.306 0.000 1.083 55 L CA 2.349 57.148 54.840 -0.067 0.000 0.752 55 L CB -0.806 41.190 42.059 -0.106 0.000 0.899 55 L HN 0.343 nan 8.230 nan 0.000 0.433 56 S N -0.653 114.874 115.700 -0.287 0.000 2.356 56 S HA -0.203 4.267 4.470 -0.000 0.000 0.223 56 S C 2.208 176.792 174.600 -0.027 0.000 1.032 56 S CA 1.284 59.377 58.200 -0.179 0.000 1.005 56 S CB -0.226 63.069 63.200 0.159 0.000 0.867 56 S HN 0.543 nan 8.310 nan 0.000 0.449 57 R N -0.904 119.611 120.500 0.025 0.000 2.092 57 R HA -0.031 4.309 4.340 -0.000 0.000 0.231 57 R C 2.113 178.421 176.300 0.012 0.000 1.119 57 R CA 1.602 57.724 56.100 0.037 0.000 0.970 57 R CB -0.556 29.786 30.300 0.071 0.000 0.864 57 R HN 0.515 nan 8.270 nan 0.000 0.440 58 F N 0.990 120.870 119.950 -0.118 0.000 2.146 58 F HA -0.185 4.342 4.527 -0.000 0.000 0.298 58 F C 2.127 177.811 175.800 -0.192 0.000 1.096 58 F CA 1.183 59.091 58.000 -0.153 0.000 1.275 58 F CB -0.161 38.725 39.000 -0.190 0.000 1.008 58 F HN -0.282 nan 8.300 nan 0.000 0.480 59 V N 0.013 119.878 119.914 -0.082 0.000 2.295 59 V HA -0.318 3.802 4.120 -0.000 0.000 0.246 59 V C 2.323 178.320 176.094 -0.161 0.000 1.049 59 V CA 2.086 64.306 62.300 -0.134 0.000 1.024 59 V CB -0.796 30.991 31.823 -0.059 0.000 0.648 59 V HN 0.322 nan 8.190 nan 0.000 0.447 60 Q N 0.790 120.534 119.800 -0.094 0.000 2.135 60 Q HA -0.237 4.103 4.340 -0.000 0.000 0.204 60 Q C 2.218 178.123 176.000 -0.159 0.000 0.981 60 Q CA 2.162 57.918 55.803 -0.080 0.000 0.856 60 Q CB -0.479 28.242 28.738 -0.029 0.000 0.902 60 Q HN 0.655 nan 8.270 nan 0.000 0.425 61 K N -0.846 119.409 120.400 -0.242 0.000 2.026 61 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 61 K C 1.824 178.181 176.600 -0.405 0.000 1.048 61 K CA 1.631 57.735 56.287 -0.306 0.000 0.929 61 K CB -0.177 32.084 32.500 -0.399 0.000 0.713 61 K HN 0.171 nan 8.250 nan 0.000 0.439 62 V N 2.063 121.610 119.914 -0.612 0.000 2.343 62 V HA -0.247 3.873 4.120 -0.000 0.000 0.247 62 V C 2.399 178.264 176.094 -0.382 0.000 1.051 62 V CA 1.581 63.431 62.300 -0.750 0.000 1.036 62 V CB -0.354 30.912 31.823 -0.928 0.000 0.654 62 V HN 0.326 nan 8.190 nan 0.000 0.451 63 L N -0.387 120.686 121.223 -0.250 0.000 2.056 63 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 63 L C 2.348 179.154 176.870 -0.107 0.000 1.078 63 L CA 1.518 56.277 54.840 -0.135 0.000 0.749 63 L CB -0.760 41.248 42.059 -0.085 0.000 0.901 63 L HN 0.314 nan 8.230 nan 0.000 0.433 64 D N 0.159 120.488 120.400 -0.118 0.000 2.144 64 D HA -0.162 4.478 4.640 -0.000 0.000 0.199 64 D C 2.020 178.278 176.300 -0.070 0.000 0.984 64 D CA 1.146 55.097 54.000 -0.082 0.000 0.834 64 D CB -0.006 40.745 40.800 -0.081 0.000 0.955 64 D HN 0.427 nan 8.370 nan 0.000 0.465 65 E N -0.637 119.508 120.200 -0.092 0.000 2.385 65 E HA -0.020 4.330 4.350 -0.000 0.000 0.194 65 E C 1.650 178.244 176.600 -0.010 0.000 1.013 65 E CA 0.951 57.326 56.400 -0.043 0.000 0.866 65 E CB 0.252 29.936 29.700 -0.026 0.000 0.832 65 E HN 0.344 nan 8.360 nan 0.000 0.500 66 T N -3.938 110.598 114.554 -0.030 0.000 3.000 66 T HA 0.274 4.624 4.350 -0.000 0.000 0.248 66 T C 1.656 176.353 174.700 -0.006 0.000 1.034 66 T CA 0.453 62.555 62.100 0.004 0.000 1.060 66 T CB 0.764 69.641 68.868 0.014 0.000 0.983 66 T HN 0.193 nan 8.240 nan 0.000 0.482 67 G N 1.707 110.493 108.800 -0.023 0.000 2.179 67 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.260 67 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.260 67 G C 0.350 175.241 174.900 -0.016 0.000 0.977 67 G CA 0.040 45.129 45.100 -0.018 0.000 0.641 67 G HN 1.197 nan 8.290 nan 0.000 0.533 68 A N -0.215 122.595 122.820 -0.017 0.000 2.386 68 A HA 0.700 5.020 4.320 -0.000 0.000 0.248 68 A C 1.291 178.866 177.584 -0.015 0.000 1.082 68 A CA 1.171 53.202 52.037 -0.010 0.000 0.789 68 A CB 0.538 19.537 19.000 -0.002 0.000 1.025 68 A HN 0.505 nan 8.150 nan 0.000 0.490 69 K N -0.022 120.374 120.400 -0.008 0.000 2.211 69 K HA 0.055 4.375 4.320 -0.000 0.000 0.201 69 K C 0.056 176.653 176.600 -0.004 0.000 1.052 69 K CA 1.041 57.323 56.287 -0.008 0.000 0.973 69 K CB -0.035 32.461 32.500 -0.006 0.000 0.766 69 K HN 0.669 nan 8.250 nan 0.000 0.466 70 K N 0.496 120.897 120.400 0.002 0.000 2.512 70 K HA 0.265 4.585 4.320 -0.000 0.000 0.263 70 K C -1.140 175.470 176.600 0.016 0.000 0.966 70 K CA -0.957 55.335 56.287 0.009 0.000 0.851 70 K CB 2.601 35.106 32.500 0.008 0.000 1.395 70 K HN -0.063 nan 8.250 nan 0.000 0.440 71 V N -2.139 117.789 119.914 0.023 0.000 3.096 71 V HA 0.597 4.717 4.120 -0.000 0.000 0.319 71 V C -0.806 175.311 176.094 0.039 0.000 1.103 71 V CA -0.749 61.568 62.300 0.029 0.000 1.016 71 V CB 1.857 33.685 31.823 0.009 0.000 1.090 71 V HN 0.595 nan 8.190 nan 0.000 0.449 72 D N 0.883 121.313 120.400 0.050 0.000 2.272 72 D HA 0.720 5.360 4.640 -0.000 0.000 0.247 72 D C -0.694 175.613 176.300 0.012 0.000 0.990 72 D CA -0.078 53.943 54.000 0.034 0.000 0.931 72 D CB 2.293 43.134 40.800 0.068 0.000 1.195 72 D HN 0.633 nan 8.370 nan 0.000 0.477 73 I N 0.607 121.172 120.570 -0.009 0.000 2.545 73 I HA 0.321 4.491 4.170 -0.000 0.000 0.292 73 I C -0.814 175.283 176.117 -0.033 0.000 1.040 73 I CA -0.983 60.305 61.300 -0.019 0.000 1.068 73 I CB 2.453 40.466 38.000 0.022 0.000 1.251 73 I HN -0.100 nan 8.210 nan 0.000 0.424 74 V N 5.013 124.882 119.914 -0.075 0.000 2.376 74 V HA 0.688 4.808 4.120 -0.000 0.000 0.287 74 V C -0.064 176.042 176.094 0.021 0.000 1.015 74 V CA -0.414 61.863 62.300 -0.038 0.000 0.834 74 V CB 1.408 33.170 31.823 -0.102 0.000 1.001 74 V HN 0.811 nan 8.190 nan 0.000 0.428 75 A N 3.686 126.587 122.820 0.135 0.000 2.350 75 A HA 0.780 5.100 4.320 -0.000 0.000 0.324 75 A C -0.845 176.924 177.584 0.309 0.000 1.118 75 A CA -0.563 51.607 52.037 0.222 0.000 0.783 75 A CB 1.203 20.295 19.000 0.154 0.000 1.236 75 A HN 0.921 nan 8.150 nan 0.000 0.457 76 H N 1.850 121.063 119.070 0.239 0.000 2.489 76 H HA 0.503 5.059 4.556 -0.000 0.000 0.343 76 H C 0.843 176.238 175.328 0.111 0.000 1.086 76 H CA 0.561 56.681 56.048 0.120 0.000 1.198 76 H CB 1.640 31.396 29.762 -0.009 0.000 1.490 76 H HN 1.116 nan 8.280 nan 0.000 0.504 77 S N 2.963 118.447 115.700 -0.360 0.000 4.137 77 S HA -0.397 4.073 4.470 -0.000 0.000 0.550 77 S C 1.635 176.180 174.600 -0.090 0.000 1.887 77 S CA 2.174 60.223 58.200 -0.252 0.000 4.230 77 S CB -0.973 62.051 63.200 -0.293 0.000 0.378 77 S HN 0.797 nan 8.310 nan 0.000 0.490 78 M N 2.480 122.041 119.600 -0.066 0.000 2.358 78 M HA 0.140 4.620 4.480 -0.000 0.000 0.264 78 M C 1.849 178.122 176.300 -0.046 0.000 1.064 78 M CA 2.433 57.694 55.300 -0.064 0.000 1.093 78 M CB -1.181 31.372 32.600 -0.078 0.000 1.401 78 M HN 0.595 nan 8.290 nan 0.000 0.440 79 G N -1.081 107.733 108.800 0.025 0.000 2.448 79 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.219 79 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.219 79 G C 1.482 176.425 174.900 0.072 0.000 1.127 79 G CA 0.703 45.847 45.100 0.074 0.000 0.766 79 G HN 0.614 nan 8.290 nan 0.000 0.552 80 G N 1.035 109.871 108.800 0.061 0.000 2.402 80 G HA2 0.077 4.037 3.960 -0.000 0.000 0.216 80 G HA3 0.077 4.037 3.960 -0.000 0.000 0.216 80 G C 2.033 176.970 174.900 0.062 0.000 1.162 80 G CA 1.411 46.557 45.100 0.075 0.000 0.777 80 G HN 0.580 nan 8.290 nan 0.000 0.539 81 A N 1.464 124.292 122.820 0.012 0.000 1.877 81 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 81 A C 2.291 179.896 177.584 0.035 0.000 1.186 81 A CA 1.934 53.975 52.037 0.006 0.000 0.620 81 A CB -0.479 18.490 19.000 -0.052 0.000 0.822 81 A HN 0.344 nan 8.150 nan 0.000 0.443 82 N N -0.087 118.601 118.700 -0.020 0.000 2.120 82 N HA -0.111 4.629 4.740 -0.000 0.000 0.188 82 N C 1.737 177.336 175.510 0.148 0.000 1.024 82 N CA 1.943 54.980 53.050 -0.022 0.000 0.852 82 N CB -1.013 37.366 38.487 -0.180 0.000 1.003 82 N HN 0.491 nan 8.380 nan 0.000 0.424 83 T N 1.914 116.560 114.554 0.153 0.000 2.708 83 T HA -0.018 4.332 4.350 -0.000 0.000 0.266 83 T C 2.136 176.997 174.700 0.268 0.000 1.037 83 T CA 0.747 62.987 62.100 0.233 0.000 1.146 83 T CB -0.325 68.656 68.868 0.188 0.000 0.865 83 T HN 0.130 nan 8.240 nan 0.000 0.435 84 L N -0.405 120.944 121.223 0.211 0.000 2.131 84 L HA -0.079 4.261 4.340 -0.000 0.000 0.210 84 L C 2.316 179.291 176.870 0.174 0.000 1.092 84 L CA 1.260 56.209 54.840 0.181 0.000 0.759 84 L CB -0.494 41.639 42.059 0.124 0.000 0.903 84 L HN 0.295 nan 8.230 nan 0.000 0.435 85 Y N -0.644 119.703 120.300 0.078 0.000 2.200 85 Y HA -0.345 4.205 4.550 -0.000 0.000 0.290 85 Y C 2.642 178.604 175.900 0.104 0.000 1.137 85 Y CA 1.612 59.751 58.100 0.065 0.000 1.163 85 Y CB -0.364 38.121 38.460 0.042 0.000 0.988 85 Y HN 0.177 nan 8.280 nan 0.000 0.518 86 Y N 0.482 120.875 120.300 0.154 0.000 2.165 86 Y HA -0.266 4.284 4.550 0.000 0.000 0.286 86 Y C 1.990 177.887 175.900 -0.004 0.000 1.155 86 Y CA 1.892 60.035 58.100 0.071 0.000 1.164 86 Y CB -0.746 37.780 38.460 0.111 0.000 0.978 86 Y HN 0.209 nan 8.280 nan 0.000 0.513 87 I N 0.121 120.594 120.570 -0.161 0.000 2.353 87 I HA -0.218 3.952 4.170 -0.000 0.000 0.248 87 I C 2.566 178.583 176.117 -0.166 0.000 1.119 87 I CA 1.518 62.673 61.300 -0.241 0.000 1.417 87 I CB -0.360 37.615 38.000 -0.041 0.000 1.078 87 I HN 0.140 nan 8.210 nan 0.000 0.421 88 K N 1.158 121.486 120.400 -0.120 0.000 2.076 88 K HA -0.073 4.247 4.320 -0.000 0.000 0.204 88 K C 1.296 177.779 176.600 -0.195 0.000 1.051 88 K CA 1.672 57.883 56.287 -0.127 0.000 0.949 88 K CB 0.102 32.550 32.500 -0.086 0.000 0.726 88 K HN 0.362 nan 8.250 nan 0.000 0.443 89 N N -0.765 117.740 118.700 -0.324 0.000 2.257 89 N HA 0.167 4.907 4.740 -0.000 0.000 0.200 89 N C 0.252 175.608 175.510 -0.258 0.000 1.163 89 N CA -0.326 52.517 53.050 -0.345 0.000 0.891 89 N CB 0.714 38.840 38.487 -0.602 0.000 1.067 89 N HN -0.027 nan 8.380 nan 0.000 0.497 90 L N 0.423 121.509 121.223 -0.230 0.000 2.884 90 L HA 0.268 4.608 4.340 -0.000 0.000 0.199 90 L C 0.491 177.278 176.870 -0.138 0.000 1.828 90 L CA -0.543 54.237 54.840 -0.100 0.000 2.124 90 L CB 0.146 42.258 42.059 0.088 0.000 2.736 90 L HN 0.141 nan 8.230 nan 0.000 0.592 91 D N -0.447 119.898 120.400 -0.092 0.000 2.395 91 D HA 0.016 4.656 4.640 -0.000 0.000 0.226 91 D C 1.199 177.310 176.300 -0.315 0.000 1.146 91 D CA 0.216 54.141 54.000 -0.124 0.000 0.830 91 D CB 0.216 41.019 40.800 0.004 0.000 0.958 91 D HN 0.607 nan 8.370 nan 0.000 0.501 92 G N 0.771 109.080 108.800 -0.820 0.000 2.572 92 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.216 92 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.216 92 G C 1.543 176.174 174.900 -0.449 0.000 1.133 92 G CA 0.374 44.777 45.100 -1.162 0.000 0.791 92 G HN 0.395 nan 8.290 nan 0.000 0.538 93 G N 1.666 110.290 108.800 -0.294 0.000 2.475 93 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.220 93 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.220 93 G C 1.404 176.246 174.900 -0.096 0.000 1.125 93 G CA 1.294 46.304 45.100 -0.151 0.000 0.755 93 G HN 0.628 nan 8.290 nan 0.000 0.565 94 N N -0.859 117.787 118.700 -0.090 0.000 2.200 94 N HA 0.128 4.868 4.740 -0.000 0.000 0.224 94 N C 0.863 176.352 175.510 -0.034 0.000 1.179 94 N CA -0.128 52.892 53.050 -0.050 0.000 0.877 94 N CB 0.348 38.813 38.487 -0.038 0.000 1.072 94 N HN 0.258 nan 8.380 nan 0.000 0.519 95 K N -0.043 120.334 120.400 -0.038 0.000 2.447 95 K HA 0.285 4.605 4.320 -0.000 0.000 0.205 95 K C -0.583 176.034 176.600 0.029 0.000 1.059 95 K CA -0.038 56.255 56.287 0.009 0.000 1.065 95 K CB 1.798 34.335 32.500 0.062 0.000 0.885 95 K HN -0.067 nan 8.250 nan 0.000 0.545 96 V N 0.644 120.556 119.914 -0.003 0.000 2.588 96 V HA 0.415 4.535 4.120 -0.000 0.000 0.304 96 V C 0.236 176.308 176.094 -0.036 0.000 1.042 96 V CA -0.533 61.766 62.300 -0.001 0.000 0.877 96 V CB 1.584 33.406 31.823 -0.002 0.000 0.996 96 V HN 0.182 nan 8.190 nan 0.000 0.425 97 A N 3.927 126.729 122.820 -0.030 0.000 2.051 97 A HA 0.390 4.710 4.320 -0.000 0.000 0.218 97 A C 0.687 178.226 177.584 -0.075 0.000 1.575 97 A CA 0.227 52.243 52.037 -0.035 0.000 0.700 97 A CB 0.075 19.078 19.000 0.004 0.000 1.245 97 A HN 0.681 nan 8.150 nan 0.000 0.536 98 N N -0.017 118.652 118.700 -0.052 0.000 2.400 98 N HA 0.520 5.260 4.740 -0.000 0.000 0.288 98 N C -1.546 173.897 175.510 -0.112 0.000 1.024 98 N CA -0.054 52.951 53.050 -0.074 0.000 0.894 98 N CB 2.201 40.693 38.487 0.008 0.000 1.173 98 N HN 0.067 nan 8.380 nan 0.000 0.487 99 V N 2.009 121.802 119.914 -0.202 0.000 2.540 99 V HA 0.455 4.575 4.120 -0.000 0.000 0.302 99 V C -0.309 175.763 176.094 -0.036 0.000 1.035 99 V CA -0.725 61.478 62.300 -0.162 0.000 0.873 99 V CB 2.135 33.743 31.823 -0.357 0.000 0.992 99 V HN 0.317 nan 8.190 nan 0.000 0.428 100 V N 3.896 123.822 119.914 0.020 0.000 2.443 100 V HA 0.556 4.676 4.120 -0.000 0.000 0.293 100 V C 0.107 176.257 176.094 0.093 0.000 1.021 100 V CA -0.482 61.853 62.300 0.058 0.000 0.848 100 V CB 2.215 34.054 31.823 0.026 0.000 0.998 100 V HN 1.005 nan 8.190 nan 0.000 0.424 101 T N 3.429 118.060 114.554 0.127 0.000 2.895 101 T HA 0.819 5.169 4.350 -0.000 0.000 0.283 101 T C -0.700 174.082 174.700 0.137 0.000 1.014 101 T CA -0.691 61.493 62.100 0.141 0.000 1.037 101 T CB 1.482 70.438 68.868 0.147 0.000 1.006 101 T HN 0.366 nan 8.240 nan 0.000 0.468 102 L N 2.556 123.874 121.223 0.159 0.000 2.318 102 L HA 0.606 4.946 4.340 -0.000 0.000 0.277 102 L C 1.182 178.159 176.870 0.178 0.000 1.008 102 L CA -0.936 54.002 54.840 0.164 0.000 0.846 102 L CB 1.132 43.294 42.059 0.172 0.000 1.220 102 L HN 1.163 nan 8.230 nan 0.000 0.423 103 G N 2.245 111.139 108.800 0.156 0.000 2.356 103 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.296 103 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.296 103 G C 0.535 175.455 174.900 0.034 0.000 1.022 103 G CA 0.191 45.365 45.100 0.123 0.000 0.961 103 G HN 0.927 nan 8.290 nan 0.000 0.510 104 G N -0.654 108.174 108.800 0.045 0.000 2.378 104 G HA2 0.625 4.585 3.960 -0.000 0.000 0.255 104 G HA3 0.625 4.585 3.960 -0.000 0.000 0.255 104 G C 0.731 175.595 174.900 -0.060 0.000 1.270 104 G CA 0.421 45.522 45.100 0.001 0.000 0.876 104 G HN 1.591 nan 8.290 nan 0.000 0.521 105 A N 3.135 125.907 122.820 -0.081 0.000 3.117 105 A HA 0.177 4.497 4.320 -0.000 0.000 0.255 105 A C 1.646 179.167 177.584 -0.104 0.000 1.583 105 A CA -0.505 51.458 52.037 -0.123 0.000 1.234 105 A CB -0.470 18.459 19.000 -0.118 0.000 1.076 105 A HN 0.634 nan 8.150 nan 0.000 0.653 106 N N 1.377 120.023 118.700 -0.091 0.000 2.043 106 N HA -0.175 4.565 4.740 -0.000 0.000 0.193 106 N C 1.297 176.763 175.510 -0.072 0.000 1.037 106 N CA 1.306 54.321 53.050 -0.059 0.000 0.851 106 N CB -0.276 38.184 38.487 -0.045 0.000 1.027 106 N HN 0.632 nan 8.380 nan 0.000 0.422 107 R N 0.860 121.288 120.500 -0.119 0.000 2.395 107 R HA 0.078 4.418 4.340 -0.000 0.000 0.203 107 R C 1.411 177.669 176.300 -0.069 0.000 1.076 107 R CA 0.111 56.155 56.100 -0.094 0.000 1.059 107 R CB -0.294 29.936 30.300 -0.117 0.000 0.860 107 R HN 0.286 nan 8.270 nan 0.000 0.476 108 L N -0.558 120.621 121.223 -0.074 0.000 2.554 108 L HA -0.024 4.316 4.340 -0.000 0.000 0.226 108 L C 1.137 177.998 176.870 -0.016 0.000 1.137 108 L CA 0.901 55.709 54.840 -0.054 0.000 0.863 108 L CB 0.147 42.162 42.059 -0.074 0.000 0.985 108 L HN 0.172 nan 8.230 nan 0.000 0.451 109 T N -3.174 111.382 114.554 0.004 0.000 3.176 109 T HA 0.092 4.442 4.350 -0.000 0.000 0.259 109 T C 0.518 175.241 174.700 0.039 0.000 0.978 109 T CA 0.314 62.447 62.100 0.056 0.000 1.050 109 T CB 1.016 69.944 68.868 0.100 0.000 1.136 109 T HN 0.146 nan 8.240 nan 0.000 0.465 110 T N -0.666 113.892 114.554 0.006 0.000 2.786 110 T HA 0.527 4.877 4.350 -0.000 0.000 0.316 110 T C -0.394 174.283 174.700 -0.039 0.000 1.503 110 T CA 0.058 62.150 62.100 -0.013 0.000 1.019 110 T CB 1.426 70.283 68.868 -0.018 0.000 1.415 110 T HN 0.114 nan 8.240 nan 0.000 0.496 111 G N 1.617 110.391 108.800 -0.042 0.000 3.393 111 G HA2 0.354 4.314 3.960 -0.000 0.000 0.255 111 G HA3 0.354 4.314 3.960 -0.000 0.000 0.255 111 G C -0.075 174.780 174.900 -0.076 0.000 1.097 111 G CA -0.227 44.843 45.100 -0.052 0.000 0.780 111 G HN 0.566 nan 8.290 nan 0.000 0.540 112 K N 0.213 120.553 120.400 -0.100 0.000 2.375 112 K HA 0.611 4.931 4.320 -0.000 0.000 0.249 112 K C -0.668 175.779 176.600 -0.255 0.000 0.942 112 K CA -0.910 55.296 56.287 -0.136 0.000 0.806 112 K CB 2.614 35.061 32.500 -0.089 0.000 1.227 112 K HN -0.019 nan 8.250 nan 0.000 0.430 113 A N 3.988 126.595 122.820 -0.355 0.000 2.797 113 A HA 0.178 4.498 4.320 -0.000 0.000 0.296 113 A C 0.133 177.487 177.584 -0.384 0.000 1.580 113 A CA -0.333 51.243 52.037 -0.769 0.000 1.277 113 A CB -0.896 17.732 19.000 -0.621 0.000 1.101 113 A HN 0.639 nan 8.150 nan 0.000 0.562 114 L N 4.502 125.582 121.223 -0.238 0.000 2.584 114 L HA 0.076 4.416 4.340 -0.000 0.000 0.272 114 L C -0.812 176.169 176.870 0.185 0.000 1.195 114 L CA -1.050 53.797 54.840 0.013 0.000 0.920 114 L CB 0.645 42.726 42.059 0.036 0.000 1.173 114 L HN 0.542 nan 8.230 nan 0.000 0.489 115 P HA -0.025 nan 4.420 nan 0.000 0.229 115 P C 0.799 178.145 177.300 0.075 0.000 1.160 115 P CA 1.168 64.339 63.100 0.119 0.000 0.777 115 P CB 0.486 32.225 31.700 0.064 0.000 0.814 116 G N 0.013 108.840 108.800 0.044 0.000 2.615 116 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.218 116 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.218 116 G C 0.753 175.647 174.900 -0.010 0.000 1.339 116 G CA 0.313 45.414 45.100 0.002 0.000 0.884 116 G HN 0.261 nan 8.290 nan 0.000 0.559 117 T N -2.743 111.798 114.554 -0.022 0.000 3.067 117 T HA 0.271 4.621 4.350 -0.000 0.000 0.257 117 T C 0.624 175.317 174.700 -0.011 0.000 1.105 117 T CA 1.664 63.752 62.100 -0.020 0.000 1.104 117 T CB 0.266 69.117 68.868 -0.029 0.000 0.925 117 T HN 0.665 nan 8.240 nan 0.000 0.498 118 D N 2.603 122.999 120.400 -0.006 0.000 2.460 118 D HA 0.299 4.939 4.640 -0.000 0.000 0.232 118 D C -1.624 174.678 176.300 0.005 0.000 1.079 118 D CA -2.683 51.316 54.000 -0.002 0.000 0.864 118 D CB 2.069 42.867 40.800 -0.003 0.000 1.048 118 D HN 0.003 nan 8.370 nan 0.000 0.523 119 P HA -0.082 nan 4.420 nan 0.000 0.225 119 P C 0.421 177.728 177.300 0.011 0.000 1.148 119 P CA 0.616 63.722 63.100 0.009 0.000 0.779 119 P CB 0.594 32.298 31.700 0.006 0.000 0.780 120 N N -0.761 117.944 118.700 0.008 0.000 2.299 120 N HA 0.015 4.755 4.740 -0.000 0.000 0.187 120 N C 0.471 175.986 175.510 0.010 0.000 1.099 120 N CA 0.399 53.454 53.050 0.008 0.000 0.867 120 N CB 0.383 38.873 38.487 0.005 0.000 0.974 120 N HN 0.170 nan 8.380 nan 0.000 0.477 121 Q N 1.001 120.807 119.800 0.010 0.000 3.394 121 Q HA 0.241 4.581 4.340 -0.000 0.000 0.285 121 Q C -1.289 174.718 176.000 0.012 0.000 0.866 121 Q CA -0.200 55.609 55.803 0.009 0.000 0.844 121 Q CB 0.401 29.141 28.738 0.004 0.000 1.472 121 Q HN -0.066 nan 8.270 nan 0.000 0.401 122 K N 1.178 121.592 120.400 0.023 0.000 2.326 122 K HA 0.257 4.577 4.320 -0.000 0.000 0.275 122 K C -0.053 176.566 176.600 0.031 0.000 1.018 122 K CA -0.252 56.058 56.287 0.038 0.000 0.962 122 K CB 0.860 33.395 32.500 0.059 0.000 0.953 122 K HN 0.449 nan 8.250 nan 0.000 0.475 123 I N 3.781 124.368 120.570 0.029 0.000 2.683 123 I HA -0.083 4.087 4.170 -0.000 0.000 0.286 123 I C 0.230 176.311 176.117 -0.061 0.000 1.175 123 I CA 0.228 61.486 61.300 -0.070 0.000 1.429 123 I CB 0.030 37.953 38.000 -0.129 0.000 1.371 123 I HN 0.271 nan 8.210 nan 0.000 0.569 124 L N 7.304 128.444 121.223 -0.137 0.000 2.307 124 L HA 0.417 4.757 4.340 -0.000 0.000 0.282 124 L C -0.932 175.843 176.870 -0.159 0.000 1.051 124 L CA -0.598 54.223 54.840 -0.031 0.000 0.804 124 L CB 0.843 42.905 42.059 0.006 0.000 1.197 124 L HN 0.418 nan 8.230 nan 0.000 0.431 125 Y N 0.501 120.826 120.300 0.041 0.000 2.446 125 Y HA 0.477 5.027 4.550 -0.000 0.000 0.345 125 Y C 0.088 176.017 175.900 0.048 0.000 0.984 125 Y CA -0.792 57.335 58.100 0.046 0.000 1.058 125 Y CB 2.398 40.885 38.460 0.045 0.000 1.220 125 Y HN 0.348 nan 8.280 nan 0.000 0.455 126 T N 1.655 116.330 114.554 0.201 0.000 2.906 126 T HA 0.242 4.592 4.350 -0.000 0.000 0.302 126 T C -0.800 173.986 174.700 0.144 0.000 1.002 126 T CA -0.780 61.401 62.100 0.134 0.000 0.988 126 T CB 0.958 69.873 68.868 0.078 0.000 0.972 126 T HN 0.493 nan 8.240 nan 0.000 0.447 127 S N 4.219 120.014 115.700 0.158 0.000 2.423 127 S HA 0.569 5.039 4.470 -0.000 0.000 0.317 127 S C -0.045 174.655 174.600 0.166 0.000 1.065 127 S CA -0.714 57.604 58.200 0.197 0.000 1.111 127 S CB -0.284 63.059 63.200 0.239 0.000 0.968 127 S HN 0.568 nan 8.310 nan 0.000 0.474 128 I N 6.734 127.362 120.570 0.096 0.000 2.331 128 I HA 0.459 4.629 4.170 -0.000 0.000 0.292 128 I C -0.743 175.398 176.117 0.040 0.000 0.998 128 I CA -0.865 60.401 61.300 -0.057 0.000 1.267 128 I CB 0.812 38.784 38.000 -0.047 0.000 1.386 128 I HN 0.680 nan 8.210 nan 0.000 0.476 129 Y N 2.894 123.183 120.300 -0.018 0.000 2.571 129 Y HA 0.679 5.229 4.550 -0.000 0.000 0.341 129 Y C -0.702 175.168 175.900 -0.049 0.000 1.076 129 Y CA -1.214 56.875 58.100 -0.018 0.000 1.029 129 Y CB 1.310 39.761 38.460 -0.016 0.000 1.308 129 Y HN 0.397 nan 8.280 nan 0.000 0.461 130 S N 0.413 116.176 115.700 0.105 0.000 2.501 130 S HA 0.389 4.859 4.470 -0.000 0.000 0.301 130 S C 0.756 175.408 174.600 0.087 0.000 1.096 130 S CA -0.091 58.118 58.200 0.015 0.000 1.063 130 S CB 1.158 64.367 63.200 0.015 0.000 1.042 130 S HN 1.056 nan 8.310 nan 0.000 0.494 131 S N 3.384 119.113 115.700 0.049 0.000 2.469 131 S HA -0.018 4.452 4.470 -0.000 0.000 0.238 131 S C 1.479 176.148 174.600 0.114 0.000 0.998 131 S CA 0.738 59.011 58.200 0.122 0.000 0.957 131 S CB -0.405 62.923 63.200 0.213 0.000 0.764 131 S HN 0.910 nan 8.310 nan 0.000 0.514 132 A N 0.904 123.784 122.820 0.101 0.000 2.275 132 A HA 0.213 4.533 4.320 -0.000 0.000 0.212 132 A C 0.708 178.341 177.584 0.083 0.000 1.201 132 A CA -0.124 51.965 52.037 0.088 0.000 0.843 132 A CB -0.227 18.823 19.000 0.084 0.000 0.873 132 A HN 0.413 nan 8.150 nan 0.000 0.492 133 D N 0.658 121.113 120.400 0.092 0.000 2.382 133 D HA 0.100 4.740 4.640 -0.000 0.000 0.259 133 D C 0.850 177.188 176.300 0.064 0.000 1.224 133 D CA 0.119 54.178 54.000 0.099 0.000 0.894 133 D CB 0.500 41.368 40.800 0.113 0.000 1.127 133 D HN 0.178 nan 8.370 nan 0.000 0.487 134 M N 4.010 123.642 119.600 0.053 0.000 2.495 134 M HA 0.002 4.482 4.480 -0.000 0.000 0.237 134 M C 1.036 177.316 176.300 -0.033 0.000 1.131 134 M CA 0.034 55.344 55.300 0.018 0.000 1.032 134 M CB 0.361 32.975 32.600 0.022 0.000 1.513 134 M HN 0.466 nan 8.290 nan 0.000 0.488 135 I N -0.755 119.768 120.570 -0.079 0.000 2.947 135 I HA 0.113 4.283 4.170 -0.000 0.000 0.263 135 I C 0.791 176.806 176.117 -0.170 0.000 1.130 135 I CA 0.727 61.901 61.300 -0.211 0.000 1.448 135 I CB -0.065 37.577 38.000 -0.597 0.000 1.222 135 I HN -0.165 nan 8.210 nan 0.000 0.453 136 V N 3.269 123.114 119.914 -0.114 0.000 2.350 136 V HA 0.325 4.445 4.120 -0.000 0.000 0.285 136 V C 0.255 176.306 176.094 -0.073 0.000 1.014 136 V CA -0.492 61.746 62.300 -0.104 0.000 0.831 136 V CB 1.414 33.182 31.823 -0.091 0.000 1.000 136 V HN 0.153 nan 8.190 nan 0.000 0.433 137 M N 3.778 123.326 119.600 -0.085 0.000 2.250 137 M HA 0.125 4.605 4.480 -0.000 0.000 0.337 137 M C 1.283 177.509 176.300 -0.122 0.000 1.161 137 M CA 0.047 55.327 55.300 -0.034 0.000 1.088 137 M CB 0.187 32.838 32.600 0.084 0.000 1.639 137 M HN 0.555 nan 8.290 nan 0.000 0.447 138 N N 1.402 120.061 118.700 -0.067 0.000 2.223 138 N HA -0.193 4.547 4.740 -0.000 0.000 0.185 138 N C 1.384 176.693 175.510 -0.336 0.000 1.016 138 N CA 1.423 54.331 53.050 -0.237 0.000 0.863 138 N CB -0.552 37.859 38.487 -0.127 0.000 0.983 138 N HN 0.779 nan 8.380 nan 0.000 0.429 139 Y N 0.469 120.648 120.300 -0.201 0.000 2.315 139 Y HA -0.015 4.535 4.550 -0.000 0.000 0.288 139 Y C 1.838 177.635 175.900 -0.171 0.000 1.154 139 Y CA 0.986 58.981 58.100 -0.175 0.000 1.229 139 Y CB -0.709 37.691 38.460 -0.101 0.000 0.980 139 Y HN -0.039 nan 8.280 nan 0.000 0.540 140 L N -0.241 120.450 121.223 -0.887 0.000 2.291 140 L HA -0.089 4.251 4.340 -0.000 0.000 0.214 140 L C 2.190 178.830 176.870 -0.382 0.000 1.120 140 L CA 1.134 55.531 54.840 -0.737 0.000 0.799 140 L CB -0.406 41.254 42.059 -0.664 0.000 0.925 140 L HN 0.242 nan 8.230 nan 0.000 0.446 141 S N -1.201 114.277 115.700 -0.370 0.000 2.458 141 S HA 0.090 4.560 4.470 -0.000 0.000 0.223 141 S C 0.840 175.296 174.600 -0.241 0.000 1.019 141 S CA 0.012 58.054 58.200 -0.264 0.000 0.937 141 S CB 0.035 63.092 63.200 -0.238 0.000 0.788 141 S HN 0.285 nan 8.310 nan 0.000 0.511 142 R N 1.444 121.731 120.500 -0.355 0.000 2.489 142 R HA 0.269 4.609 4.340 -0.000 0.000 0.287 142 R C -0.785 175.461 176.300 -0.090 0.000 1.053 142 R CA 0.406 56.395 56.100 -0.185 0.000 1.036 142 R CB 0.172 30.369 30.300 -0.173 0.000 0.966 142 R HN 0.269 nan 8.270 nan 0.000 0.432 143 L N 3.044 124.241 121.223 -0.044 0.000 2.362 143 L HA 0.246 4.586 4.340 -0.000 0.000 0.275 143 L C -0.453 176.378 176.870 -0.065 0.000 0.998 143 L CA -1.063 53.728 54.840 -0.082 0.000 0.820 143 L CB 2.117 44.089 42.059 -0.145 0.000 1.270 143 L HN 0.415 nan 8.230 nan 0.000 0.415 144 D N 2.875 123.233 120.400 -0.069 0.000 2.382 144 D HA 0.291 4.931 4.640 -0.000 0.000 0.259 144 D C 1.094 177.359 176.300 -0.059 0.000 1.224 144 D CA 1.163 55.135 54.000 -0.046 0.000 0.894 144 D CB 1.285 42.061 40.800 -0.039 0.000 1.127 144 D HN 0.852 nan 8.370 nan 0.000 0.487 145 G N 1.187 109.972 108.800 -0.025 0.000 2.213 145 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.236 145 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.236 145 G C 0.489 175.395 174.900 0.010 0.000 0.991 145 G CA 0.141 45.234 45.100 -0.012 0.000 0.629 145 G HN 0.841 nan 8.290 nan 0.000 0.517 146 A N -0.128 122.692 122.820 -0.000 0.000 2.242 146 A HA 0.815 5.135 4.320 -0.000 0.000 0.304 146 A C 0.661 178.297 177.584 0.087 0.000 1.100 146 A CA 0.240 52.315 52.037 0.064 0.000 0.860 146 A CB 0.521 19.547 19.000 0.043 0.000 1.168 146 A HN 0.756 nan 8.150 nan 0.000 0.503 147 R N 1.684 122.253 120.500 0.114 0.000 2.248 147 R HA 0.109 4.449 4.340 -0.000 0.000 0.337 147 R C -1.164 175.196 176.300 0.100 0.000 1.106 147 R CA -0.261 55.893 56.100 0.090 0.000 0.959 147 R CB -0.203 30.144 30.300 0.079 0.000 1.075 147 R HN 0.705 nan 8.270 nan 0.000 0.480 148 N N 4.140 122.906 118.700 0.110 0.000 2.426 148 N HA 0.154 4.894 4.740 -0.000 0.000 0.257 148 N C -1.035 174.495 175.510 0.033 0.000 1.002 148 N CA -0.236 52.922 53.050 0.181 0.000 0.942 148 N CB 2.114 40.773 38.487 0.287 0.000 1.112 148 N HN 0.236 nan 8.380 nan 0.000 0.499 149 V N 2.346 122.165 119.914 -0.158 0.000 2.409 149 V HA 0.269 4.389 4.120 -0.000 0.000 0.291 149 V C 0.190 175.858 176.094 -0.711 0.000 1.020 149 V CA -0.783 61.340 62.300 -0.294 0.000 0.848 149 V CB 1.797 33.511 31.823 -0.181 0.000 0.990 149 V HN 0.549 nan 8.190 nan 0.000 0.430 150 Q N 4.831 124.277 119.800 -0.591 0.000 2.290 150 Q HA 0.705 5.045 4.340 -0.000 0.000 0.259 150 Q C -0.688 175.012 176.000 -0.501 0.000 0.941 150 Q CA -0.490 54.898 55.803 -0.692 0.000 0.912 150 Q CB 1.677 30.215 28.738 -0.333 0.000 1.244 150 Q HN 0.879 nan 8.270 nan 0.000 0.441 151 I N -0.538 119.727 120.570 -0.508 0.000 3.436 151 I HA 0.647 4.817 4.170 -0.000 0.000 0.296 151 I C -0.952 174.787 176.117 -0.631 0.000 1.143 151 I CA -1.080 59.958 61.300 -0.438 0.000 1.009 151 I CB 1.838 39.713 38.000 -0.209 0.000 1.301 151 I HN 0.647 nan 8.210 nan 0.000 0.503 152 H N -1.344 117.714 119.070 -0.019 0.000 2.931 152 H HA 0.697 5.253 4.556 -0.000 0.000 0.331 152 H C 0.527 175.858 175.328 0.006 0.000 1.273 152 H CA 0.100 56.150 56.048 0.004 0.000 1.171 152 H CB 1.497 31.263 29.762 0.006 0.000 1.898 152 H HN 1.009 nan 8.280 nan 0.000 0.562 153 G N -0.340 108.556 108.800 0.160 0.000 4.039 153 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.220 153 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.220 153 G C 0.262 175.199 174.900 0.062 0.000 1.391 153 G CA 0.469 45.622 45.100 0.088 0.000 0.920 153 G HN 1.020 nan 8.290 nan 0.000 0.599 154 V N 0.906 120.848 119.914 0.048 0.000 2.775 154 V HA 0.777 4.897 4.120 -0.000 0.000 0.299 154 V C 1.153 177.281 176.094 0.058 0.000 1.062 154 V CA 0.472 62.797 62.300 0.042 0.000 1.063 154 V CB 1.051 32.887 31.823 0.022 0.000 0.994 154 V HN 1.547 nan 8.190 nan 0.000 0.483 155 G N 0.603 109.445 108.800 0.070 0.000 2.702 155 G HA2 0.318 4.278 3.960 -0.000 0.000 0.254 155 G HA3 0.318 4.278 3.960 -0.000 0.000 0.254 155 G C 0.466 175.449 174.900 0.138 0.000 1.380 155 G CA 0.181 45.343 45.100 0.103 0.000 1.042 155 G HN 1.102 nan 8.290 nan 0.000 0.557 156 H N -0.777 118.337 119.070 0.074 0.000 2.357 156 H HA -0.081 4.475 4.556 -0.000 0.000 0.296 156 H C 2.208 177.644 175.328 0.180 0.000 1.108 156 H CA 2.271 58.387 56.048 0.113 0.000 1.273 156 H CB -0.070 29.734 29.762 0.070 0.000 1.367 156 H HN 0.265 nan 8.280 nan 0.000 0.498 157 I N -0.798 119.789 120.570 0.027 0.000 2.585 157 I HA 0.012 4.182 4.170 -0.000 0.000 0.254 157 I C 2.702 178.821 176.117 0.004 0.000 1.129 157 I CA 0.739 62.010 61.300 -0.048 0.000 1.455 157 I CB -0.373 37.661 38.000 0.057 0.000 1.111 157 I HN 0.407 nan 8.210 nan 0.000 0.433 158 G N 1.377 110.208 108.800 0.052 0.000 2.501 158 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.220 158 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.220 158 G C 1.689 176.581 174.900 -0.014 0.000 1.114 158 G CA 0.350 45.489 45.100 0.066 0.000 0.757 158 G HN 0.270 nan 8.290 nan 0.000 0.559 159 L N -0.325 120.855 121.223 -0.071 0.000 2.191 159 L HA 0.014 4.354 4.340 -0.000 0.000 0.212 159 L C 2.493 179.198 176.870 -0.275 0.000 1.103 159 L CA 0.536 55.303 54.840 -0.121 0.000 0.769 159 L CB -0.165 41.864 42.059 -0.050 0.000 0.908 159 L HN 0.241 nan 8.230 nan 0.000 0.438 160 L N -1.835 119.110 121.223 -0.462 0.000 2.509 160 L HA -0.056 4.284 4.340 -0.000 0.000 0.222 160 L C 0.037 176.290 176.870 -1.030 0.000 1.123 160 L CA 0.298 54.631 54.840 -0.846 0.000 0.856 160 L CB 0.087 41.421 42.059 -1.208 0.000 0.985 160 L HN 0.199 nan 8.230 nan 0.000 0.456 161 Y N -1.065 119.142 120.300 -0.155 0.000 2.501 161 Y HA 0.343 4.893 4.550 -0.000 0.000 0.331 161 Y C 0.118 175.956 175.900 -0.102 0.000 0.950 161 Y CA -0.524 57.507 58.100 -0.114 0.000 1.120 161 Y CB 1.022 39.426 38.460 -0.094 0.000 1.154 161 Y HN -0.155 nan 8.280 nan 0.000 0.630 162 S N -0.010 115.650 115.700 -0.066 0.000 2.594 162 S HA 0.351 4.821 4.470 -0.000 0.000 0.296 162 S C 0.972 175.487 174.600 -0.142 0.000 1.124 162 S CA 0.001 58.157 58.200 -0.072 0.000 1.011 162 S CB 1.094 64.249 63.200 -0.074 0.000 1.016 162 S HN 0.451 nan 8.310 nan 0.000 0.485 163 S N 3.978 119.614 115.700 -0.107 0.000 2.402 163 S HA -0.180 4.290 4.470 -0.000 0.000 0.229 163 S C 1.740 176.247 174.600 -0.156 0.000 1.021 163 S CA 1.223 59.336 58.200 -0.145 0.000 0.974 163 S CB -0.629 62.536 63.200 -0.058 0.000 0.800 163 S HN 0.845 nan 8.310 nan 0.000 0.484 164 Q N 1.015 120.754 119.800 -0.102 0.000 2.046 164 Q HA -0.070 4.270 4.340 -0.000 0.000 0.200 164 Q C 2.057 177.985 176.000 -0.120 0.000 0.975 164 Q CA 1.775 57.527 55.803 -0.085 0.000 0.836 164 Q CB -0.333 28.373 28.738 -0.053 0.000 0.896 164 Q HN 0.469 nan 8.270 nan 0.000 0.428 165 V N 1.943 121.772 119.914 -0.141 0.000 2.295 165 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 165 V C 2.016 177.978 176.094 -0.220 0.000 1.049 165 V CA 1.932 64.141 62.300 -0.153 0.000 1.024 165 V CB -0.815 30.920 31.823 -0.146 0.000 0.648 165 V HN 0.461 nan 8.190 nan 0.000 0.447 166 N N 0.414 118.891 118.700 -0.372 0.000 2.069 166 N HA -0.156 4.584 4.740 -0.000 0.000 0.191 166 N C 2.083 177.301 175.510 -0.487 0.000 1.031 166 N CA 1.900 54.525 53.050 -0.708 0.000 0.852 166 N CB -0.559 37.042 38.487 -1.477 0.000 1.018 166 N HN 0.404 nan 8.380 nan 0.000 0.423 167 S N 1.018 116.548 115.700 -0.284 0.000 2.382 167 S HA 0.009 4.479 4.470 -0.000 0.000 0.228 167 S C 2.107 176.710 174.600 0.006 0.000 1.027 167 S CA 0.626 58.809 58.200 -0.027 0.000 0.991 167 S CB -0.188 63.009 63.200 -0.005 0.000 0.823 167 S HN 0.259 nan 8.310 nan 0.000 0.469 168 L N 0.745 121.939 121.223 -0.047 0.000 2.109 168 L HA -0.017 4.323 4.340 -0.000 0.000 0.207 168 L C 2.124 178.989 176.870 -0.008 0.000 1.086 168 L CA 0.930 55.757 54.840 -0.022 0.000 0.760 168 L CB -0.488 41.542 42.059 -0.049 0.000 0.910 168 L HN 0.302 nan 8.230 nan 0.000 0.437 169 I N -0.181 120.364 120.570 -0.041 0.000 2.226 169 I HA -0.316 3.854 4.170 -0.000 0.000 0.245 169 I C 2.684 178.796 176.117 -0.009 0.000 1.100 169 I CA 1.288 62.563 61.300 -0.041 0.000 1.374 169 I CB -0.299 37.648 38.000 -0.088 0.000 1.057 169 I HN 0.251 nan 8.210 nan 0.000 0.413 170 K N 1.152 121.593 120.400 0.067 0.000 2.032 170 K HA -0.218 4.102 4.320 -0.000 0.000 0.209 170 K C 1.978 178.695 176.600 0.195 0.000 1.048 170 K CA 1.669 58.049 56.287 0.155 0.000 0.927 170 K CB -0.008 32.669 32.500 0.295 0.000 0.712 170 K HN 0.352 nan 8.250 nan 0.000 0.441 171 E N -0.633 119.650 120.200 0.138 0.000 2.038 171 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 171 E C 2.074 178.742 176.600 0.114 0.000 1.000 171 E CA 1.215 57.688 56.400 0.122 0.000 0.803 171 E CB -0.299 29.449 29.700 0.081 0.000 0.750 171 E HN 0.518 nan 8.360 nan 0.000 0.448 172 G N 1.647 110.496 108.800 0.082 0.000 2.440 172 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 172 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 172 G C 1.581 176.537 174.900 0.093 0.000 1.154 172 G CA 0.582 45.724 45.100 0.070 0.000 0.767 172 G HN 0.099 nan 8.290 nan 0.000 0.552 173 L N 0.358 121.654 121.223 0.122 0.000 2.376 173 L HA 0.076 4.416 4.340 -0.000 0.000 0.219 173 L C 1.466 178.528 176.870 0.320 0.000 1.133 173 L CA 0.309 55.273 54.840 0.205 0.000 0.816 173 L CB -0.131 42.039 42.059 0.185 0.000 0.933 173 L HN 0.114 nan 8.230 nan 0.000 0.449 174 N N 0.321 119.190 118.700 0.281 0.000 2.279 174 N HA 0.130 4.870 4.740 -0.000 0.000 0.226 174 N C 1.010 176.605 175.510 0.141 0.000 1.126 174 N CA 0.753 53.947 53.050 0.241 0.000 0.846 174 N CB 0.982 39.613 38.487 0.241 0.000 1.050 174 N HN 0.290 nan 8.380 nan 0.000 0.502 175 G N -0.176 108.696 108.800 0.119 0.000 2.142 175 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.225 175 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.225 175 G C 0.838 175.780 174.900 0.070 0.000 1.015 175 G CA 0.058 45.205 45.100 0.078 0.000 0.716 175 G HN 0.447 nan 8.290 nan 0.000 0.508 176 G N -0.251 108.596 108.800 0.078 0.000 3.141 176 G HA2 0.527 4.487 3.960 -0.000 0.000 0.218 176 G HA3 0.527 4.487 3.960 -0.000 0.000 0.218 176 G C 0.993 175.930 174.900 0.063 0.000 1.170 176 G CA 0.993 46.134 45.100 0.068 0.000 0.769 176 G HN 1.093 nan 8.290 nan 0.000 0.546 177 G N -0.722 108.116 108.800 0.063 0.000 2.535 177 G HA2 0.552 4.512 3.960 -0.000 0.000 0.282 177 G HA3 0.552 4.512 3.960 -0.000 0.000 0.282 177 G C -0.406 174.543 174.900 0.081 0.000 1.350 177 G CA -0.416 44.729 45.100 0.075 0.000 1.039 177 G HN 0.365 nan 8.290 nan 0.000 0.509 178 Q N -1.406 118.461 119.800 0.111 0.000 2.553 178 Q HA 0.493 4.833 4.340 -0.000 0.000 0.293 178 Q C -1.406 174.681 176.000 0.144 0.000 1.038 178 Q CA -0.908 54.957 55.803 0.104 0.000 0.777 178 Q CB 2.573 31.361 28.738 0.084 0.000 1.487 178 Q HN 0.470 nan 8.270 nan 0.000 0.426 179 N N 0.008 118.774 118.700 0.110 0.000 3.193 179 N HA 0.029 4.769 4.740 -0.000 0.000 0.234 179 N C -0.821 174.730 175.510 0.068 0.000 1.267 179 N CA 0.145 53.263 53.050 0.114 0.000 0.875 179 N CB 1.260 39.852 38.487 0.174 0.000 1.592 179 N HN 0.704 nan 8.380 nan 0.000 0.648 180 T N -0.969 113.612 114.554 0.045 0.000 3.107 180 T HA 0.216 4.566 4.350 -0.000 0.000 0.249 180 T C 0.683 175.397 174.700 0.022 0.000 1.096 180 T CA 0.241 62.359 62.100 0.031 0.000 1.012 180 T CB -0.062 68.820 68.868 0.023 0.000 0.977 180 T HN 0.386 nan 8.240 nan 0.000 0.527 181 N N 0.000 118.713 118.700 0.022 0.000 1.763 181 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 181 N CA 0.000 53.058 53.050 0.013 0.000 0.885 181 N CB 0.000 38.488 38.487 0.001 0.000 1.341 181 N HN 0.000 nan 8.380 nan 0.000 0.667