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 1gcv_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFTACEKQTI GKIAQVLAKS PEAYGAECLA RLFVTHPGSK SYFEYKDYSA DATA SEQUENCE AGAKVQVHGG KVIRAVVKAA EHVDDLHSHL ETLALTHGKK LLVDPQNFPM DATA SEQUENCE LSECIIVTLA THLTEFSPDT HCAVDKLLSA ICQELSSRYR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.327 177.584 -0.428 0.000 1.274 1 A CA 0.000 51.900 52.037 -0.228 0.000 0.836 1 A CB 0.000 18.825 19.000 -0.292 0.000 0.831 2 F N 1.739 121.689 119.950 -0.000 0.000 2.445 2 F HA 0.481 5.008 4.527 0.000 0.000 0.348 2 F C 1.136 176.932 175.800 -0.006 0.000 1.125 2 F CA -0.071 57.927 58.000 -0.003 0.000 0.983 2 F CB 1.925 40.924 39.000 -0.003 0.000 1.198 2 F HN 0.299 nan 8.300 nan 0.000 0.436 3 T N -0.338 114.299 114.554 0.138 0.000 2.748 3 T HA 0.332 4.682 4.350 -0.000 0.000 0.304 3 T C 1.323 176.075 174.700 0.088 0.000 1.041 3 T CA -0.141 62.008 62.100 0.081 0.000 1.033 3 T CB 1.428 70.321 68.868 0.042 0.000 0.995 3 T HN 0.662 nan 8.240 nan 0.000 0.536 4 A N -0.173 122.677 122.820 0.050 0.000 2.019 4 A HA -0.009 4.311 4.320 -0.000 0.000 0.219 4 A C 2.591 180.193 177.584 0.030 0.000 1.164 4 A CA 1.287 53.344 52.037 0.034 0.000 0.644 4 A CB -1.332 17.679 19.000 0.018 0.000 0.805 4 A HN 0.950 nan 8.150 nan 0.000 0.449 5 C N -0.650 118.670 119.300 0.033 0.000 2.457 5 C HA -0.035 4.425 4.460 -0.000 0.000 0.278 5 C C 2.611 177.623 174.990 0.038 0.000 1.309 5 C CA 1.248 60.282 59.018 0.027 0.000 1.735 5 C CB -1.055 26.697 27.740 0.020 0.000 1.992 5 C HN 0.708 nan 8.230 nan 0.000 0.493 6 E N 0.047 120.291 120.200 0.072 0.000 2.208 6 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 6 E C 2.182 178.821 176.600 0.065 0.000 0.988 6 E CA 0.682 57.147 56.400 0.107 0.000 0.828 6 E CB 0.004 29.840 29.700 0.227 0.000 0.763 6 E HN 0.578 nan 8.360 nan 0.000 0.478 7 K N 0.594 121.019 120.400 0.041 0.000 2.097 7 K HA -0.155 4.165 4.320 -0.000 0.000 0.205 7 K C 2.117 178.696 176.600 -0.034 0.000 1.050 7 K CA 1.005 57.276 56.287 -0.027 0.000 0.938 7 K CB -0.031 32.460 32.500 -0.015 0.000 0.718 7 K HN 0.038 nan 8.250 nan 0.000 0.442 8 Q N 0.076 119.870 119.800 -0.011 0.000 2.123 8 Q HA -0.063 4.277 4.340 -0.000 0.000 0.199 8 Q C 1.945 177.938 176.000 -0.012 0.000 0.966 8 Q CA 1.696 57.491 55.803 -0.014 0.000 0.845 8 Q CB 0.027 28.762 28.738 -0.005 0.000 0.907 8 Q HN 0.239 nan 8.270 nan 0.000 0.439 9 T N 0.382 114.935 114.554 -0.001 0.000 2.737 9 T HA -0.092 4.258 4.350 -0.000 0.000 0.265 9 T C 1.732 176.428 174.700 -0.005 0.000 1.038 9 T CA 1.051 63.154 62.100 0.005 0.000 1.144 9 T CB -0.199 68.678 68.868 0.016 0.000 0.866 9 T HN 0.181 nan 8.240 nan 0.000 0.434 10 I N 1.270 121.826 120.570 -0.023 0.000 2.127 10 I HA -0.134 4.036 4.170 -0.000 0.000 0.241 10 I C 2.892 178.972 176.117 -0.062 0.000 1.075 10 I CA 1.439 62.706 61.300 -0.055 0.000 1.334 10 I CB -0.643 37.281 38.000 -0.126 0.000 1.040 10 I HN 0.330 nan 8.210 nan 0.000 0.405 11 G N 0.377 109.138 108.800 -0.064 0.000 2.422 11 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.218 11 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.218 11 G C 1.701 176.576 174.900 -0.042 0.000 1.146 11 G CA 0.795 45.860 45.100 -0.059 0.000 0.769 11 G HN 0.333 nan 8.290 nan 0.000 0.547 12 K N -0.005 120.378 120.400 -0.029 0.000 2.148 12 K HA 0.075 4.395 4.320 -0.000 0.000 0.204 12 K C 2.322 178.908 176.600 -0.023 0.000 1.050 12 K CA 0.739 57.015 56.287 -0.018 0.000 0.942 12 K CB -0.191 32.306 32.500 -0.004 0.000 0.724 12 K HN 0.353 nan 8.250 nan 0.000 0.446 13 I N 0.924 121.478 120.570 -0.027 0.000 2.500 13 I HA -0.123 4.047 4.170 -0.000 0.000 0.252 13 I C 2.257 178.325 176.117 -0.081 0.000 1.142 13 I CA 0.737 62.011 61.300 -0.044 0.000 1.451 13 I CB -0.019 37.972 38.000 -0.016 0.000 1.093 13 I HN 0.193 nan 8.210 nan 0.000 0.430 14 A N -0.124 122.654 122.820 -0.069 0.000 2.015 14 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 14 A C 2.231 179.778 177.584 -0.062 0.000 1.163 14 A CA 1.132 53.125 52.037 -0.073 0.000 0.646 14 A CB -0.302 18.660 19.000 -0.064 0.000 0.806 14 A HN 0.357 nan 8.150 nan 0.000 0.448 15 Q N -0.290 119.481 119.800 -0.049 0.000 2.079 15 Q HA -0.097 4.243 4.340 -0.000 0.000 0.200 15 Q C 2.329 178.311 176.000 -0.029 0.000 0.974 15 Q CA 1.635 57.419 55.803 -0.031 0.000 0.840 15 Q CB -0.560 28.166 28.738 -0.021 0.000 0.898 15 Q HN 0.511 nan 8.270 nan 0.000 0.430 16 V N 1.340 121.224 119.914 -0.051 0.000 2.307 16 V HA -0.233 3.887 4.120 -0.000 0.000 0.245 16 V C 2.434 178.470 176.094 -0.098 0.000 1.045 16 V CA 1.377 63.644 62.300 -0.056 0.000 1.024 16 V CB -0.600 31.164 31.823 -0.097 0.000 0.651 16 V HN 0.255 nan 8.190 nan 0.000 0.449 17 L N 0.161 121.250 121.223 -0.223 0.000 2.141 17 L HA -0.101 4.239 4.340 -0.000 0.000 0.209 17 L C 2.658 179.516 176.870 -0.019 0.000 1.094 17 L CA 1.303 55.977 54.840 -0.275 0.000 0.763 17 L CB -0.714 41.171 42.059 -0.290 0.000 0.908 17 L HN 0.360 nan 8.230 nan 0.000 0.437 18 A N -0.282 122.529 122.820 -0.016 0.000 2.070 18 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 18 A C 2.210 179.820 177.584 0.042 0.000 1.159 18 A CA 1.422 53.467 52.037 0.013 0.000 0.656 18 A CB -0.259 18.740 19.000 -0.001 0.000 0.800 18 A HN 0.169 nan 8.150 nan 0.000 0.453 19 K N 0.713 121.153 120.400 0.067 0.000 2.057 19 K HA -0.064 4.256 4.320 -0.000 0.000 0.207 19 K C 0.499 177.135 176.600 0.060 0.000 1.049 19 K CA 1.542 57.870 56.287 0.068 0.000 0.931 19 K CB -0.080 32.473 32.500 0.089 0.000 0.714 19 K HN 0.563 nan 8.250 nan 0.000 0.440 20 S N -1.404 114.361 115.700 0.108 0.000 2.440 20 S HA 0.336 4.806 4.470 -0.000 0.000 0.142 20 S C -2.537 172.113 174.600 0.084 0.000 1.578 20 S CA -1.226 56.986 58.200 0.021 0.000 1.260 20 S CB 1.367 64.489 63.200 -0.130 0.000 1.407 20 S HN -0.140 nan 8.310 nan 0.000 0.392 21 P HA -0.130 nan 4.420 nan 0.000 0.215 21 P C 1.270 178.594 177.300 0.039 0.000 1.157 21 P CA 1.414 64.560 63.100 0.077 0.000 0.874 21 P CB 0.163 31.882 31.700 0.032 0.000 0.790 22 E N -0.487 119.712 120.200 -0.002 0.000 2.051 22 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 22 E C 2.165 178.737 176.600 -0.048 0.000 0.991 22 E CA 1.625 58.011 56.400 -0.023 0.000 0.799 22 E CB -1.151 28.532 29.700 -0.028 0.000 0.748 22 E HN 0.138 nan 8.360 nan 0.000 0.449 23 A N -0.167 122.590 122.820 -0.105 0.000 1.858 23 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 23 A C 2.034 179.507 177.584 -0.185 0.000 1.190 23 A CA 1.451 53.380 52.037 -0.181 0.000 0.617 23 A CB -0.999 17.815 19.000 -0.309 0.000 0.827 23 A HN 0.350 nan 8.150 nan 0.000 0.443 24 Y N -0.128 120.088 120.300 -0.140 0.000 2.145 24 Y HA -0.114 4.436 4.550 -0.000 0.000 0.286 24 Y C 2.855 178.686 175.900 -0.115 0.000 1.145 24 Y CA 0.893 58.884 58.100 -0.181 0.000 1.148 24 Y CB -0.609 37.725 38.460 -0.209 0.000 0.981 24 Y HN 0.377 nan 8.280 nan 0.000 0.507 25 G N -0.432 108.409 108.800 0.067 0.000 2.422 25 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 25 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.218 25 G C 1.842 176.727 174.900 -0.025 0.000 1.146 25 G CA 0.915 46.011 45.100 -0.007 0.000 0.769 25 G HN 0.469 nan 8.290 nan 0.000 0.547 26 A N 0.672 123.484 122.820 -0.014 0.000 1.902 26 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 26 A C 2.147 179.736 177.584 0.008 0.000 1.181 26 A CA 1.985 54.022 52.037 -0.000 0.000 0.623 26 A CB -0.437 18.560 19.000 -0.006 0.000 0.818 26 A HN 0.480 nan 8.150 nan 0.000 0.443 27 E N -0.615 119.593 120.200 0.013 0.000 2.106 27 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 27 E C 1.944 178.551 176.600 0.012 0.000 0.984 27 E CA 1.421 57.842 56.400 0.035 0.000 0.806 27 E CB -0.277 29.474 29.700 0.085 0.000 0.750 27 E HN 0.631 nan 8.360 nan 0.000 0.458 28 C N 0.498 119.794 119.300 -0.007 0.000 2.432 28 C HA -0.111 4.349 4.460 -0.000 0.000 0.277 28 C C 2.603 177.521 174.990 -0.120 0.000 1.249 28 C CA 0.527 59.520 59.018 -0.042 0.000 1.725 28 C CB -0.997 26.716 27.740 -0.044 0.000 2.028 28 C HN 0.476 nan 8.230 nan 0.000 0.477 29 L N 1.016 122.131 121.223 -0.179 0.000 2.093 29 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 29 L C 2.866 179.416 176.870 -0.533 0.000 1.085 29 L CA 1.450 56.018 54.840 -0.453 0.000 0.755 29 L CB -0.735 41.116 42.059 -0.348 0.000 0.904 29 L HN 0.331 nan 8.230 nan 0.000 0.435 30 A N 0.163 122.914 122.820 -0.114 0.000 1.933 30 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 30 A C 2.396 180.009 177.584 0.048 0.000 1.175 30 A CA 1.292 53.381 52.037 0.087 0.000 0.628 30 A CB -0.391 18.680 19.000 0.119 0.000 0.814 30 A HN 0.326 nan 8.150 nan 0.000 0.444 31 R N -1.188 119.304 120.500 -0.013 0.000 2.092 31 R HA -0.054 4.286 4.340 -0.000 0.000 0.231 31 R C 2.118 178.422 176.300 0.008 0.000 1.119 31 R CA 1.318 57.422 56.100 0.008 0.000 0.970 31 R CB -0.563 29.740 30.300 0.004 0.000 0.864 31 R HN 0.500 nan 8.270 nan 0.000 0.440 32 L N 0.306 121.486 121.223 -0.072 0.000 2.046 32 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 32 L C 1.783 178.701 176.870 0.080 0.000 1.077 32 L CA 1.713 56.540 54.840 -0.022 0.000 0.747 32 L CB -0.354 41.595 42.059 -0.183 0.000 0.896 32 L HN -0.043 nan 8.230 nan 0.000 0.432 33 F N -1.274 118.739 119.950 0.105 0.000 2.293 33 F HA -0.081 4.446 4.527 -0.000 0.000 0.300 33 F C 2.392 178.206 175.800 0.024 0.000 1.086 33 F CA 0.899 58.935 58.000 0.061 0.000 1.375 33 F CB -1.205 37.838 39.000 0.071 0.000 1.045 33 F HN -0.077 nan 8.300 nan 0.000 0.516 34 V N -0.348 119.679 119.914 0.189 0.000 2.446 34 V HA -0.180 3.940 4.120 -0.000 0.000 0.244 34 V C 2.419 178.527 176.094 0.022 0.000 1.039 34 V CA 2.161 64.517 62.300 0.095 0.000 1.045 34 V CB -0.845 31.021 31.823 0.071 0.000 0.681 34 V HN 0.468 nan 8.190 nan 0.000 0.459 35 T N -2.597 111.946 114.554 -0.018 0.000 3.014 35 T HA -0.053 4.297 4.350 -0.000 0.000 0.263 35 T C 0.690 175.151 174.700 -0.399 0.000 1.078 35 T CA 0.800 62.783 62.100 -0.195 0.000 1.135 35 T CB -0.245 68.488 68.868 -0.225 0.000 0.895 35 T HN 0.597 nan 8.240 nan 0.000 0.480 36 H N 1.113 120.227 119.070 0.072 0.000 2.488 36 H HA 0.372 4.928 4.556 -0.000 0.000 0.237 36 H C -2.275 173.121 175.328 0.113 0.000 1.395 36 H CA -1.790 54.305 56.048 0.078 0.000 1.491 36 H CB 1.487 31.295 29.762 0.076 0.000 1.567 36 H HN 0.122 nan 8.280 nan 0.000 0.508 37 P HA -0.184 nan 4.420 nan 0.000 0.217 37 P C 1.958 179.303 177.300 0.074 0.000 1.148 37 P CA 1.521 64.669 63.100 0.080 0.000 0.828 37 P CB 0.244 31.951 31.700 0.012 0.000 0.783 38 G N 0.085 108.945 108.800 0.101 0.000 2.462 38 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.220 38 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.220 38 G C 1.590 176.568 174.900 0.131 0.000 1.121 38 G CA 1.167 46.310 45.100 0.073 0.000 0.758 38 G HN 0.441 nan 8.290 nan 0.000 0.559 39 S N 0.208 116.065 115.700 0.261 0.000 2.515 39 S HA 0.060 4.530 4.470 -0.000 0.000 0.231 39 S C 1.899 176.832 174.600 0.555 0.000 0.987 39 S CA 0.829 59.297 58.200 0.446 0.000 0.936 39 S CB -0.075 63.401 63.200 0.459 0.000 0.766 39 S HN 0.423 nan 8.310 nan 0.000 0.528 40 K N 1.852 122.391 120.400 0.233 0.000 2.365 40 K HA -0.008 4.312 4.320 -0.000 0.000 0.199 40 K C 2.347 178.926 176.600 -0.036 0.000 1.045 40 K CA 1.032 57.259 56.287 -0.100 0.000 0.962 40 K CB -0.341 31.770 32.500 -0.649 0.000 0.759 40 K HN 0.657 nan 8.250 nan 0.000 0.469 41 S N 0.274 115.923 115.700 -0.085 0.000 2.465 41 S HA -0.181 4.289 4.470 -0.000 0.000 0.241 41 S C 1.607 175.936 174.600 -0.452 0.000 1.000 41 S CA 0.911 58.945 58.200 -0.277 0.000 0.964 41 S CB -0.389 62.584 63.200 -0.379 0.000 0.763 41 S HN 0.346 nan 8.310 nan 0.000 0.512 42 Y N 0.336 120.437 120.300 -0.331 0.000 2.510 42 Y HA 0.421 4.971 4.550 -0.000 0.000 0.273 42 Y C 0.146 175.509 175.900 -0.896 0.000 1.119 42 Y CA -0.559 57.140 58.100 -0.669 0.000 1.286 42 Y CB 0.103 37.988 38.460 -0.958 0.000 1.061 42 Y HN 0.232 nan 8.280 nan 0.000 0.542 43 F N -0.163 119.708 119.950 -0.133 0.000 2.482 43 F HA 0.387 4.914 4.527 -0.000 0.000 0.331 43 F C 0.117 175.701 175.800 -0.361 0.000 1.115 43 F CA -1.521 56.204 58.000 -0.459 0.000 0.955 43 F CB 1.202 39.559 39.000 -1.073 0.000 1.136 43 F HN -0.245 nan 8.300 nan 0.000 0.452 44 E N 3.315 123.457 120.200 -0.096 0.000 2.127 44 E HA 0.215 4.565 4.350 -0.000 0.000 0.262 44 E C -1.189 175.506 176.600 0.158 0.000 1.144 44 E CA -0.121 56.301 56.400 0.037 0.000 1.144 44 E CB 0.277 30.003 29.700 0.044 0.000 1.297 44 E HN 0.593 nan 8.360 nan 0.000 0.469 45 Y N 0.096 120.317 120.300 -0.131 0.000 2.534 45 Y HA 0.324 4.874 4.550 0.000 0.000 0.329 45 Y C 1.331 176.941 175.900 -0.484 0.000 1.154 45 Y CA -1.377 56.469 58.100 -0.422 0.000 1.192 45 Y CB 1.292 39.262 38.460 -0.817 0.000 1.275 45 Y HN 0.053 nan 8.280 nan 0.000 0.491 46 K N 0.279 120.563 120.400 -0.193 0.000 2.313 46 K HA 0.039 4.359 4.320 -0.000 0.000 0.197 46 K C -0.604 175.896 176.600 -0.166 0.000 1.061 46 K CA 0.687 56.900 56.287 -0.123 0.000 0.980 46 K CB 0.148 32.613 32.500 -0.057 0.000 0.888 46 K HN 0.587 nan 8.250 nan 0.000 0.502 47 D N -0.429 119.820 120.400 -0.251 0.000 2.425 47 D HA 0.133 4.773 4.640 -0.000 0.000 0.240 47 D C -0.565 175.595 176.300 -0.234 0.000 1.080 47 D CA -0.467 53.438 54.000 -0.158 0.000 0.836 47 D CB 0.564 41.304 40.800 -0.099 0.000 1.125 47 D HN -0.095 nan 8.370 nan 0.000 0.525 48 Y N 1.225 121.570 120.300 0.075 0.000 2.571 48 Y HA 0.145 4.695 4.550 0.000 0.000 0.275 48 Y C 1.259 177.290 175.900 0.219 0.000 1.179 48 Y CA -0.401 57.770 58.100 0.118 0.000 1.242 48 Y CB 0.229 38.661 38.460 -0.048 0.000 1.126 48 Y HN 0.244 nan 8.280 nan 0.000 0.524 49 S N -0.596 115.237 115.700 0.223 0.000 2.693 49 S HA 0.558 5.028 4.470 -0.000 0.000 0.276 49 S C 1.579 176.256 174.600 0.129 0.000 1.192 49 S CA -0.242 58.060 58.200 0.171 0.000 0.994 49 S CB 1.618 64.879 63.200 0.101 0.000 1.012 49 S HN 0.232 nan 8.310 nan 0.000 0.550 50 A N 0.657 123.534 122.820 0.094 0.000 2.076 50 A HA 0.185 4.505 4.320 -0.000 0.000 0.220 50 A C 2.127 179.725 177.584 0.022 0.000 1.160 50 A CA 1.580 53.651 52.037 0.057 0.000 0.653 50 A CB -1.416 17.608 19.000 0.041 0.000 0.801 50 A HN 1.323 nan 8.150 nan 0.000 0.455 51 A N -0.326 122.504 122.820 0.016 0.000 2.178 51 A HA 0.432 4.752 4.320 -0.000 0.000 0.211 51 A C 1.489 179.053 177.584 -0.032 0.000 1.157 51 A CA 0.622 52.654 52.037 -0.009 0.000 0.780 51 A CB -0.857 18.140 19.000 -0.006 0.000 0.828 51 A HN 0.763 nan 8.150 nan 0.000 0.476 52 G N -0.866 107.911 108.800 -0.039 0.000 2.305 52 G HA2 0.368 4.328 3.960 -0.000 0.000 0.243 52 G HA3 0.368 4.328 3.960 -0.000 0.000 0.243 52 G C 1.053 175.873 174.900 -0.134 0.000 1.288 52 G CA 0.156 45.194 45.100 -0.103 0.000 0.901 52 G HN 0.573 nan 8.290 nan 0.000 0.516 53 A N 2.813 125.546 122.820 -0.144 0.000 1.902 53 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 53 A C 2.291 179.764 177.584 -0.185 0.000 1.181 53 A CA 1.869 53.828 52.037 -0.131 0.000 0.623 53 A CB -0.247 18.690 19.000 -0.106 0.000 0.818 53 A HN 0.646 nan 8.150 nan 0.000 0.443 54 K N -0.704 119.492 120.400 -0.340 0.000 2.155 54 K HA 0.006 4.326 4.320 -0.000 0.000 0.203 54 K C 1.748 178.061 176.600 -0.478 0.000 1.052 54 K CA 1.083 57.066 56.287 -0.507 0.000 0.948 54 K CB -0.137 31.776 32.500 -0.979 0.000 0.728 54 K HN 0.284 nan 8.250 nan 0.000 0.448 55 V N 1.265 120.929 119.914 -0.416 0.000 2.453 55 V HA -0.217 3.903 4.120 -0.000 0.000 0.247 55 V C 2.263 178.359 176.094 0.004 0.000 1.048 55 V CA 1.484 63.744 62.300 -0.066 0.000 1.049 55 V CB -0.323 31.537 31.823 0.063 0.000 0.672 55 V HN 0.349 nan 8.190 nan 0.000 0.457 56 Q N -0.346 119.427 119.800 -0.046 0.000 2.050 56 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 56 Q C 2.429 178.425 176.000 -0.007 0.000 0.980 56 Q CA 1.629 57.416 55.803 -0.027 0.000 0.840 56 Q CB -0.458 28.254 28.738 -0.042 0.000 0.898 56 Q HN 0.549 nan 8.270 nan 0.000 0.424 57 V N 0.523 120.436 119.914 -0.001 0.000 2.343 57 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 57 V C 2.356 178.509 176.094 0.098 0.000 1.051 57 V CA 1.921 64.243 62.300 0.037 0.000 1.036 57 V CB -0.762 31.083 31.823 0.036 0.000 0.654 57 V HN 0.491 nan 8.190 nan 0.000 0.451 58 H N 0.171 119.272 119.070 0.052 0.000 2.363 58 H HA -0.100 4.456 4.556 -0.000 0.000 0.301 58 H C 2.301 177.678 175.328 0.083 0.000 1.074 58 H CA 1.439 57.557 56.048 0.116 0.000 1.354 58 H CB -0.105 29.782 29.762 0.208 0.000 1.397 58 H HN 0.450 nan 8.280 nan 0.000 0.516 59 G N -0.146 108.611 108.800 -0.073 0.000 2.440 59 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.218 59 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.218 59 G C 1.876 176.717 174.900 -0.098 0.000 1.154 59 G CA 0.773 45.802 45.100 -0.119 0.000 0.767 59 G HN 0.517 nan 8.290 nan 0.000 0.552 60 G N 0.395 109.167 108.800 -0.046 0.000 2.422 60 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.218 60 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.218 60 G C 1.807 176.691 174.900 -0.026 0.000 1.146 60 G CA 1.084 46.170 45.100 -0.023 0.000 0.769 60 G HN 0.467 nan 8.290 nan 0.000 0.547 61 K N -0.153 120.229 120.400 -0.030 0.000 2.057 61 K HA 0.001 4.321 4.320 -0.000 0.000 0.207 61 K C 2.606 179.183 176.600 -0.039 0.000 1.049 61 K CA 0.934 57.218 56.287 -0.006 0.000 0.931 61 K CB -0.207 32.329 32.500 0.060 0.000 0.714 61 K HN 0.215 nan 8.250 nan 0.000 0.440 62 V N 1.768 121.606 119.914 -0.127 0.000 2.307 62 V HA -0.245 3.875 4.120 -0.000 0.000 0.245 62 V C 2.201 178.258 176.094 -0.062 0.000 1.045 62 V CA 1.391 63.626 62.300 -0.108 0.000 1.024 62 V CB -0.318 31.390 31.823 -0.191 0.000 0.651 62 V HN 0.270 nan 8.190 nan 0.000 0.449 63 I N -0.100 120.435 120.570 -0.058 0.000 2.315 63 I HA -0.157 4.013 4.170 -0.000 0.000 0.248 63 I C 2.597 178.698 176.117 -0.027 0.000 1.117 63 I CA 1.470 62.745 61.300 -0.041 0.000 1.404 63 I CB -1.240 36.746 38.000 -0.022 0.000 1.071 63 I HN 0.293 nan 8.210 nan 0.000 0.419 64 R N 0.724 121.216 120.500 -0.014 0.000 2.081 64 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 64 R C 2.373 178.677 176.300 0.005 0.000 1.131 64 R CA 1.610 57.710 56.100 -0.001 0.000 0.960 64 R CB -0.360 29.944 30.300 0.007 0.000 0.856 64 R HN 0.365 nan 8.270 nan 0.000 0.436 65 A N 0.256 123.077 122.820 0.002 0.000 1.969 65 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 65 A C 2.261 179.853 177.584 0.014 0.000 1.169 65 A CA 1.187 53.231 52.037 0.012 0.000 0.635 65 A CB -0.308 18.691 19.000 -0.002 0.000 0.810 65 A HN 0.130 nan 8.150 nan 0.000 0.445 66 V N -0.553 119.352 119.914 -0.014 0.000 2.323 66 V HA -0.195 3.925 4.120 -0.000 0.000 0.244 66 V C 2.572 178.648 176.094 -0.029 0.000 1.041 66 V CA 1.851 64.134 62.300 -0.028 0.000 1.025 66 V CB -0.605 31.190 31.823 -0.047 0.000 0.656 66 V HN 0.367 nan 8.190 nan 0.000 0.451 67 V N -0.299 119.599 119.914 -0.027 0.000 2.332 67 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 67 V C 2.433 178.519 176.094 -0.012 0.000 1.055 67 V CA 2.119 64.402 62.300 -0.029 0.000 1.038 67 V CB -0.659 31.150 31.823 -0.022 0.000 0.651 67 V HN 0.500 nan 8.190 nan 0.000 0.450 68 K N -0.352 120.059 120.400 0.018 0.000 2.097 68 K HA -0.089 4.231 4.320 -0.000 0.000 0.205 68 K C 2.254 178.817 176.600 -0.062 0.000 1.050 68 K CA 1.285 57.593 56.287 0.034 0.000 0.938 68 K CB -0.288 32.268 32.500 0.094 0.000 0.718 68 K HN 0.484 nan 8.250 nan 0.000 0.442 69 A N 1.104 123.919 122.820 -0.008 0.000 1.930 69 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 69 A C 2.266 179.784 177.584 -0.110 0.000 1.175 69 A CA 1.656 53.658 52.037 -0.059 0.000 0.627 69 A CB -0.505 18.514 19.000 0.032 0.000 0.815 69 A HN 0.337 nan 8.150 nan 0.000 0.443 70 A N -0.302 122.462 122.820 -0.093 0.000 2.019 70 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 70 A C 1.860 179.367 177.584 -0.129 0.000 1.164 70 A CA 1.712 53.671 52.037 -0.130 0.000 0.644 70 A CB -0.392 18.547 19.000 -0.103 0.000 0.805 70 A HN 0.624 nan 8.150 nan 0.000 0.449 71 E N -1.216 118.935 120.200 -0.082 0.000 2.299 71 E HA -0.033 4.317 4.350 -0.000 0.000 0.193 71 E C 0.526 177.013 176.600 -0.189 0.000 0.998 71 E CA 0.507 56.848 56.400 -0.099 0.000 0.851 71 E CB -0.015 29.666 29.700 -0.032 0.000 0.795 71 E HN 0.758 nan 8.360 nan 0.000 0.492 72 H N -0.354 118.530 119.070 -0.309 0.000 2.490 72 H HA 0.125 4.681 4.556 -0.000 0.000 0.285 72 H C 1.201 176.398 175.328 -0.217 0.000 1.127 72 H CA -0.226 55.636 56.048 -0.310 0.000 0.993 72 H CB 0.849 30.252 29.762 -0.600 0.000 1.653 72 H HN 0.001 nan 8.280 nan 0.000 0.557 73 V N 0.643 120.483 119.914 -0.123 0.000 2.720 73 V HA -0.204 3.916 4.120 -0.000 0.000 0.256 73 V C 1.448 177.505 176.094 -0.061 0.000 1.082 73 V CA 1.810 64.012 62.300 -0.163 0.000 1.101 73 V CB -0.046 31.568 31.823 -0.347 0.000 0.693 73 V HN 0.460 nan 8.190 nan 0.000 0.479 74 D N -0.237 120.139 120.400 -0.040 0.000 2.277 74 D HA -0.035 4.605 4.640 -0.000 0.000 0.208 74 D C 0.691 177.020 176.300 0.048 0.000 0.962 74 D CA 1.111 55.117 54.000 0.008 0.000 0.865 74 D CB 0.137 40.926 40.800 -0.019 0.000 0.939 74 D HN 0.550 nan 8.370 nan 0.000 0.510 75 D N 0.010 120.448 120.400 0.065 0.000 2.849 75 D HA 0.122 4.762 4.640 -0.000 0.000 0.314 75 D C 1.195 177.587 176.300 0.153 0.000 1.210 75 D CA -0.209 53.858 54.000 0.111 0.000 0.756 75 D CB -0.040 40.829 40.800 0.115 0.000 1.222 75 D HN -0.103 nan 8.370 nan 0.000 0.521 76 L N 0.234 121.542 121.223 0.141 0.000 2.046 76 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 76 L C 1.912 178.873 176.870 0.152 0.000 1.077 76 L CA 1.102 56.030 54.840 0.146 0.000 0.747 76 L CB -0.220 41.911 42.059 0.119 0.000 0.896 76 L HN 0.476 nan 8.230 nan 0.000 0.432 77 H N -0.530 118.586 119.070 0.077 0.000 2.353 77 H HA -0.152 4.404 4.556 -0.000 0.000 0.300 77 H C 2.334 177.688 175.328 0.042 0.000 1.090 77 H CA 2.043 58.121 56.048 0.051 0.000 1.327 77 H CB 0.297 30.085 29.762 0.043 0.000 1.383 77 H HN 0.245 nan 8.280 nan 0.000 0.508 78 S N -1.322 114.520 115.700 0.237 0.000 2.436 78 S HA -0.121 4.349 4.470 -0.000 0.000 0.228 78 S C 1.819 176.473 174.600 0.090 0.000 1.014 78 S CA 0.955 59.251 58.200 0.160 0.000 0.950 78 S CB -0.250 63.037 63.200 0.144 0.000 0.784 78 S HN 0.616 nan 8.310 nan 0.000 0.504 79 H N 1.527 120.603 119.070 0.011 0.000 2.363 79 H HA 0.220 4.776 4.556 -0.000 0.000 0.301 79 H C 1.447 176.712 175.328 -0.104 0.000 1.074 79 H CA 1.170 57.177 56.048 -0.070 0.000 1.354 79 H CB -0.218 29.483 29.762 -0.101 0.000 1.397 79 H HN 0.252 nan 8.280 nan 0.000 0.516 80 L N 0.605 121.710 121.223 -0.196 0.000 2.611 80 L HA 0.079 4.419 4.340 -0.000 0.000 0.229 80 L C 2.150 178.893 176.870 -0.210 0.000 1.137 80 L CA 0.443 55.129 54.840 -0.256 0.000 0.901 80 L CB -0.157 41.816 42.059 -0.143 0.000 1.098 80 L HN 0.459 nan 8.230 nan 0.000 0.456 81 E N 0.494 120.587 120.200 -0.178 0.000 2.049 81 E HA -0.248 4.102 4.350 -0.000 0.000 0.198 81 E C 1.751 178.282 176.600 -0.115 0.000 1.007 81 E CA 2.210 58.526 56.400 -0.140 0.000 0.809 81 E CB 0.074 29.732 29.700 -0.070 0.000 0.749 81 E HN 0.336 nan 8.360 nan 0.000 0.450 82 T N 1.123 115.605 114.554 -0.120 0.000 2.746 82 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 82 T C 1.697 176.350 174.700 -0.079 0.000 1.039 82 T CA 1.108 63.152 62.100 -0.094 0.000 1.142 82 T CB -0.248 68.561 68.868 -0.098 0.000 0.866 82 T HN 0.092 nan 8.240 nan 0.000 0.444 83 L N 1.150 122.315 121.223 -0.097 0.000 2.141 83 L HA 0.179 4.519 4.340 -0.000 0.000 0.209 83 L C 2.571 179.469 176.870 0.047 0.000 1.094 83 L CA 1.325 56.155 54.840 -0.017 0.000 0.763 83 L CB -1.090 40.930 42.059 -0.065 0.000 0.908 83 L HN 0.238 nan 8.230 nan 0.000 0.437 84 A N -1.097 121.688 122.820 -0.059 0.000 1.929 84 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 84 A C 2.252 179.795 177.584 -0.070 0.000 1.176 84 A CA 1.435 53.429 52.037 -0.072 0.000 0.628 84 A CB -0.622 18.299 19.000 -0.132 0.000 0.816 84 A HN 0.422 nan 8.150 nan 0.000 0.444 85 L N -0.675 120.504 121.223 -0.074 0.000 2.093 85 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 85 L C 2.735 179.548 176.870 -0.094 0.000 1.085 85 L CA 1.637 56.424 54.840 -0.088 0.000 0.755 85 L CB -0.698 41.321 42.059 -0.067 0.000 0.904 85 L HN 0.343 nan 8.230 nan 0.000 0.435 86 T N -1.990 112.526 114.554 -0.063 0.000 2.746 86 T HA -0.206 4.144 4.350 -0.000 0.000 0.267 86 T C 1.716 176.310 174.700 -0.176 0.000 1.039 86 T CA 1.527 63.563 62.100 -0.107 0.000 1.142 86 T CB -0.254 68.548 68.868 -0.110 0.000 0.866 86 T HN 0.394 nan 8.240 nan 0.000 0.444 87 H N 0.016 119.041 119.070 -0.075 0.000 2.372 87 H HA 0.203 4.759 4.556 0.000 0.000 0.301 87 H C 2.511 177.676 175.328 -0.271 0.000 1.065 87 H CA 1.285 57.320 56.048 -0.022 0.000 1.364 87 H CB -0.439 29.439 29.762 0.195 0.000 1.406 87 H HN 0.386 nan 8.280 nan 0.000 0.521 88 G N 0.026 108.520 108.800 -0.510 0.000 2.430 88 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.216 88 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.216 88 G C 1.419 176.035 174.900 -0.473 0.000 1.146 88 G CA 0.317 44.717 45.100 -1.167 0.000 0.793 88 G HN 0.177 nan 8.290 nan 0.000 0.537 89 K N -0.246 120.006 120.400 -0.247 0.000 2.365 89 K HA 0.227 4.547 4.320 -0.000 0.000 0.195 89 K C 1.799 178.350 176.600 -0.081 0.000 1.079 89 K CA 0.273 56.485 56.287 -0.125 0.000 0.979 89 K CB 0.587 33.031 32.500 -0.093 0.000 0.929 89 K HN 0.302 nan 8.250 nan 0.000 0.523 90 K N 0.912 121.256 120.400 -0.093 0.000 2.267 90 K HA 0.196 4.516 4.320 -0.000 0.000 0.213 90 K C 1.998 178.562 176.600 -0.060 0.000 1.060 90 K CA 0.110 56.355 56.287 -0.069 0.000 0.935 90 K CB 0.237 32.691 32.500 -0.077 0.000 1.096 90 K HN -0.132 nan 8.250 nan 0.000 0.468 91 L N 1.703 122.870 121.223 -0.093 0.000 2.141 91 L HA 0.026 4.366 4.340 -0.000 0.000 0.209 91 L C 0.709 177.595 176.870 0.027 0.000 1.094 91 L CA 0.536 55.334 54.840 -0.068 0.000 0.763 91 L CB -0.350 41.603 42.059 -0.177 0.000 0.908 91 L HN 0.315 nan 8.230 nan 0.000 0.437 92 L N 0.039 121.295 121.223 0.054 0.000 3.660 92 L HA -0.192 4.148 4.340 -0.000 0.000 0.440 92 L C -0.266 176.763 176.870 0.265 0.000 1.262 92 L CA -0.371 54.578 54.840 0.182 0.000 0.837 92 L CB -1.998 40.139 42.059 0.129 0.000 1.689 92 L HN -0.006 nan 8.230 nan 0.000 0.890 93 V N 0.224 120.277 119.914 0.232 0.000 2.508 93 V HA 0.079 4.199 4.120 -0.000 0.000 0.281 93 V C 1.022 177.087 176.094 -0.049 0.000 1.041 93 V CA -0.154 62.112 62.300 -0.056 0.000 1.016 93 V CB 1.415 33.109 31.823 -0.215 0.000 0.984 93 V HN 0.248 nan 8.190 nan 0.000 0.478 94 D N 7.444 127.794 120.400 -0.082 0.000 2.472 94 D HA 0.034 4.673 4.640 -0.000 0.000 0.248 94 D C -1.496 174.517 176.300 -0.478 0.000 1.174 94 D CA -1.299 52.585 54.000 -0.194 0.000 0.883 94 D CB 1.806 42.576 40.800 -0.050 0.000 1.149 94 D HN 0.269 nan 8.370 nan 0.000 0.488 95 P HA -0.143 nan 4.420 nan 0.000 0.220 95 P C 0.986 178.038 177.300 -0.413 0.000 1.144 95 P CA 1.071 63.810 63.100 -0.601 0.000 0.800 95 P CB 0.166 31.633 31.700 -0.387 0.000 0.772 96 Q N -0.958 118.666 119.800 -0.294 0.000 2.439 96 Q HA -0.145 4.195 4.340 -0.000 0.000 0.211 96 Q C 1.457 177.331 176.000 -0.210 0.000 0.978 96 Q CA 1.080 56.773 55.803 -0.183 0.000 0.897 96 Q CB -0.664 27.998 28.738 -0.127 0.000 0.956 96 Q HN 0.459 nan 8.270 nan 0.000 0.483 97 N N -0.699 117.799 118.700 -0.337 0.000 2.333 97 N HA -0.053 4.687 4.740 -0.000 0.000 0.178 97 N C 0.899 176.292 175.510 -0.195 0.000 1.018 97 N CA 0.464 53.343 53.050 -0.285 0.000 0.882 97 N CB 0.060 38.362 38.487 -0.307 0.000 0.984 97 N HN 0.081 nan 8.380 nan 0.000 0.434 98 F N 1.105 121.013 119.950 -0.070 0.000 2.065 98 F HA -0.105 4.422 4.527 -0.000 0.000 0.298 98 F C -0.517 175.251 175.800 -0.054 0.000 1.112 98 F CA 0.802 58.764 58.000 -0.063 0.000 1.212 98 F CB -1.946 37.014 39.000 -0.066 0.000 0.975 98 F HN 0.083 nan 8.300 nan 0.000 0.476 99 P HA -0.155 nan 4.420 nan 0.000 0.220 99 P C 1.888 179.196 177.300 0.013 0.000 1.148 99 P CA 1.581 64.719 63.100 0.062 0.000 0.803 99 P CB -0.217 31.506 31.700 0.037 0.000 0.782 100 M N -1.636 117.923 119.600 -0.068 0.000 2.086 100 M HA -0.133 4.347 4.480 -0.000 0.000 0.261 100 M C 1.983 178.269 176.300 -0.023 0.000 1.067 100 M CA 1.566 56.769 55.300 -0.161 0.000 1.116 100 M CB -0.902 31.424 32.600 -0.456 0.000 1.348 100 M HN -0.045 nan 8.290 nan 0.000 0.407 101 L N -0.330 120.897 121.223 0.007 0.000 2.141 101 L HA -0.061 4.279 4.340 -0.000 0.000 0.209 101 L C 2.306 179.197 176.870 0.035 0.000 1.094 101 L CA 1.654 56.511 54.840 0.029 0.000 0.763 101 L CB -0.521 41.572 42.059 0.058 0.000 0.908 101 L HN 0.111 nan 8.230 nan 0.000 0.437 102 S N -0.393 115.338 115.700 0.051 0.000 2.368 102 S HA -0.209 4.261 4.470 -0.000 0.000 0.225 102 S C 1.859 176.492 174.600 0.055 0.000 1.030 102 S CA 1.404 59.635 58.200 0.051 0.000 0.999 102 S CB -0.289 62.949 63.200 0.064 0.000 0.844 102 S HN 0.528 nan 8.310 nan 0.000 0.459 103 E N 0.599 120.839 120.200 0.066 0.000 2.150 103 E HA -0.064 4.286 4.350 -0.000 0.000 0.193 103 E C 1.891 178.524 176.600 0.054 0.000 0.985 103 E CA 0.850 57.298 56.400 0.080 0.000 0.814 103 E CB -0.433 29.330 29.700 0.105 0.000 0.752 103 E HN 0.489 nan 8.360 nan 0.000 0.466 104 C N -0.333 118.994 119.300 0.045 0.000 2.446 104 C HA 0.125 4.585 4.460 -0.000 0.000 0.279 104 C C 2.496 177.481 174.990 -0.008 0.000 1.366 104 C CA 0.037 59.068 59.018 0.021 0.000 1.763 104 C CB -0.826 26.923 27.740 0.015 0.000 1.929 104 C HN 0.442 nan 8.230 nan 0.000 0.509 105 I N 0.544 121.107 120.570 -0.012 0.000 2.286 105 I HA -0.152 4.018 4.170 -0.000 0.000 0.245 105 I C 2.312 178.386 176.117 -0.071 0.000 1.104 105 I CA 1.175 62.452 61.300 -0.038 0.000 1.397 105 I CB -0.280 37.702 38.000 -0.030 0.000 1.072 105 I HN 0.209 nan 8.210 nan 0.000 0.417 106 I N 0.270 120.813 120.570 -0.044 0.000 2.179 106 I HA -0.221 3.949 4.170 -0.000 0.000 0.242 106 I C 2.624 178.623 176.117 -0.196 0.000 1.088 106 I CA 1.535 62.782 61.300 -0.087 0.000 1.357 106 I CB -1.006 36.983 38.000 -0.018 0.000 1.051 106 I HN 0.060 nan 8.210 nan 0.000 0.409 107 V N 0.637 120.493 119.914 -0.097 0.000 2.407 107 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 107 V C 2.540 178.566 176.094 -0.113 0.000 1.055 107 V CA 2.112 64.357 62.300 -0.092 0.000 1.049 107 V CB -1.036 30.773 31.823 -0.023 0.000 0.662 107 V HN 0.431 nan 8.190 nan 0.000 0.455 108 T N 0.313 114.827 114.554 -0.067 0.000 2.746 108 T HA -0.110 4.240 4.350 -0.000 0.000 0.267 108 T C 1.879 176.593 174.700 0.024 0.000 1.039 108 T CA 1.406 63.525 62.100 0.032 0.000 1.142 108 T CB -0.256 68.647 68.868 0.060 0.000 0.866 108 T HN 0.298 nan 8.240 nan 0.000 0.444 109 L N 0.636 121.726 121.223 -0.221 0.000 2.093 109 L HA -0.058 4.282 4.340 -0.000 0.000 0.208 109 L C 2.993 179.509 176.870 -0.589 0.000 1.085 109 L CA 1.067 55.668 54.840 -0.398 0.000 0.755 109 L CB -0.600 41.117 42.059 -0.570 0.000 0.904 109 L HN 0.245 nan 8.230 nan 0.000 0.435 110 A N -0.014 122.342 122.820 -0.773 0.000 1.972 110 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 110 A C 2.364 179.812 177.584 -0.227 0.000 1.169 110 A CA 2.085 53.771 52.037 -0.586 0.000 0.635 110 A CB -0.830 17.960 19.000 -0.351 0.000 0.810 110 A HN 0.516 nan 8.150 nan 0.000 0.446 111 T N -4.221 110.226 114.554 -0.179 0.000 3.085 111 T HA -0.005 4.345 4.350 -0.000 0.000 0.263 111 T C 1.534 176.057 174.700 -0.294 0.000 1.127 111 T CA 1.241 63.222 62.100 -0.199 0.000 1.103 111 T CB -0.354 68.378 68.868 -0.227 0.000 0.921 111 T HN 0.621 nan 8.240 nan 0.000 0.510 112 H N -0.044 118.995 119.070 -0.052 0.000 2.348 112 H HA 0.369 4.925 4.556 -0.000 0.000 0.306 112 H C 0.358 175.688 175.328 0.004 0.000 1.034 112 H CA -0.355 55.706 56.048 0.021 0.000 1.395 112 H CB -0.323 29.534 29.762 0.159 0.000 1.495 112 H HN 0.216 nan 8.280 nan 0.000 0.616 113 L N 2.785 124.063 121.223 0.092 0.000 2.593 113 L HA -0.110 4.230 4.340 -0.000 0.000 0.287 113 L C 1.874 178.787 176.870 0.071 0.000 1.243 113 L CA 0.692 55.571 54.840 0.064 0.000 0.890 113 L CB 0.347 42.432 42.059 0.044 0.000 1.134 113 L HN 0.429 nan 8.230 nan 0.000 0.502 114 T N 0.033 114.634 114.554 0.077 0.000 2.777 114 T HA -0.082 4.268 4.350 -0.000 0.000 0.266 114 T C 0.432 175.183 174.700 0.085 0.000 1.040 114 T CA 0.946 63.086 62.100 0.067 0.000 1.141 114 T CB -0.246 68.655 68.868 0.056 0.000 0.868 114 T HN 0.602 nan 8.240 nan 0.000 0.444 115 E N 0.162 120.428 120.200 0.110 0.000 2.191 115 E HA 0.506 4.856 4.350 -0.000 0.000 0.263 115 E C -1.527 175.211 176.600 0.231 0.000 0.881 115 E CA -1.172 55.305 56.400 0.129 0.000 0.757 115 E CB 1.054 30.803 29.700 0.082 0.000 1.147 115 E HN 0.168 nan 8.360 nan 0.000 0.414 116 F N 3.799 123.762 119.950 0.022 0.000 2.646 116 F HA 0.314 4.841 4.527 -0.000 0.000 0.336 116 F C -0.634 175.196 175.800 0.049 0.000 1.437 116 F CA -0.667 57.348 58.000 0.024 0.000 1.142 116 F CB 0.615 39.617 39.000 0.004 0.000 1.530 116 F HN 0.579 nan 8.300 nan 0.000 0.591 117 S N 1.700 117.339 115.700 -0.101 0.000 2.614 117 S HA 0.383 4.853 4.470 -0.000 0.000 0.265 117 S C -1.768 172.718 174.600 -0.191 0.000 1.303 117 S CA -0.941 57.200 58.200 -0.097 0.000 1.000 117 S CB 1.249 64.419 63.200 -0.050 0.000 0.935 117 S HN 0.238 nan 8.310 nan 0.000 0.551 118 P HA -0.150 nan 4.420 nan 0.000 0.217 118 P C 0.911 178.129 177.300 -0.137 0.000 1.151 118 P CA 1.377 64.402 63.100 -0.125 0.000 0.849 118 P CB -0.015 31.630 31.700 -0.091 0.000 0.787 119 D N -1.560 118.775 120.400 -0.108 0.000 2.117 119 D HA -0.089 4.551 4.640 -0.000 0.000 0.198 119 D C 1.713 177.961 176.300 -0.087 0.000 0.982 119 D CA 1.381 55.332 54.000 -0.080 0.000 0.828 119 D CB -0.231 40.538 40.800 -0.052 0.000 0.967 119 D HN 0.163 nan 8.370 nan 0.000 0.464 120 T N -0.608 113.861 114.554 -0.142 0.000 2.777 120 T HA -0.149 4.201 4.350 -0.000 0.000 0.266 120 T C 1.719 176.295 174.700 -0.207 0.000 1.040 120 T CA 1.021 63.031 62.100 -0.150 0.000 1.141 120 T CB -0.320 68.446 68.868 -0.170 0.000 0.868 120 T HN 0.367 nan 8.240 nan 0.000 0.444 121 H N -0.587 118.128 119.070 -0.592 0.000 2.290 121 H HA -0.139 4.417 4.556 0.000 0.000 0.298 121 H C 2.663 177.895 175.328 -0.159 0.000 1.087 121 H CA 1.490 57.214 56.048 -0.540 0.000 1.291 121 H CB -0.317 29.110 29.762 -0.557 0.000 1.369 121 H HN 0.383 nan 8.280 nan 0.000 0.492 122 C N 0.646 119.946 119.300 0.001 0.000 2.413 122 C HA -0.096 4.364 4.460 -0.000 0.000 0.276 122 C C 3.126 178.152 174.990 0.060 0.000 1.236 122 C CA 1.220 60.232 59.018 -0.011 0.000 1.735 122 C CB -1.532 26.169 27.740 -0.066 0.000 2.031 122 C HN 0.760 nan 8.230 nan 0.000 0.474 123 A N -0.266 122.591 122.820 0.061 0.000 1.902 123 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 123 A C 2.285 179.966 177.584 0.163 0.000 1.181 123 A CA 2.329 54.440 52.037 0.124 0.000 0.623 123 A CB -0.779 18.273 19.000 0.088 0.000 0.818 123 A HN 0.468 nan 8.150 nan 0.000 0.443 124 V N 0.261 120.253 119.914 0.131 0.000 2.358 124 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 124 V C 2.287 178.479 176.094 0.163 0.000 1.047 124 V CA 2.298 64.683 62.300 0.141 0.000 1.035 124 V CB -0.824 31.106 31.823 0.179 0.000 0.658 124 V HN 0.615 nan 8.190 nan 0.000 0.452 125 D N 0.097 120.614 120.400 0.196 0.000 2.178 125 D HA -0.158 4.482 4.640 -0.000 0.000 0.201 125 D C 2.221 178.608 176.300 0.146 0.000 0.980 125 D CA 1.215 55.325 54.000 0.183 0.000 0.842 125 D CB -0.060 40.865 40.800 0.210 0.000 0.948 125 D HN 0.351 nan 8.370 nan 0.000 0.472 126 K N -0.581 119.916 120.400 0.162 0.000 2.155 126 K HA -0.075 4.245 4.320 -0.000 0.000 0.203 126 K C 1.971 178.782 176.600 0.351 0.000 1.052 126 K CA 0.485 56.872 56.287 0.166 0.000 0.948 126 K CB -0.049 32.508 32.500 0.096 0.000 0.728 126 K HN 0.155 nan 8.250 nan 0.000 0.448 127 L N 1.188 122.635 121.223 0.373 0.000 2.044 127 L HA -0.104 4.236 4.340 -0.000 0.000 0.205 127 L C 1.828 178.786 176.870 0.147 0.000 1.075 127 L CA 1.434 56.431 54.840 0.261 0.000 0.747 127 L CB -0.240 41.834 42.059 0.024 0.000 0.903 127 L HN 0.082 nan 8.230 nan 0.000 0.435 128 L N -0.950 120.336 121.223 0.106 0.000 2.083 128 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 128 L C 2.511 179.416 176.870 0.058 0.000 1.083 128 L CA 1.349 56.225 54.840 0.060 0.000 0.752 128 L CB -0.724 41.372 42.059 0.062 0.000 0.899 128 L HN 0.263 nan 8.230 nan 0.000 0.433 129 S N -0.143 115.609 115.700 0.085 0.000 2.368 129 S HA -0.146 4.324 4.470 -0.000 0.000 0.224 129 S C 2.207 176.842 174.600 0.060 0.000 1.029 129 S CA 1.183 59.422 58.200 0.065 0.000 0.988 129 S CB -0.252 62.983 63.200 0.059 0.000 0.838 129 S HN 0.502 nan 8.310 nan 0.000 0.462 130 A N 1.251 124.136 122.820 0.108 0.000 1.933 130 A HA -0.027 4.293 4.320 -0.000 0.000 0.218 130 A C 2.060 179.676 177.584 0.052 0.000 1.175 130 A CA 1.129 53.237 52.037 0.119 0.000 0.628 130 A CB -0.644 18.516 19.000 0.267 0.000 0.814 130 A HN 0.485 nan 8.150 nan 0.000 0.444 131 I N -0.885 119.698 120.570 0.023 0.000 2.252 131 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 131 I C 2.413 178.438 176.117 -0.153 0.000 1.102 131 I CA 0.937 62.202 61.300 -0.059 0.000 1.385 131 I CB -0.312 37.649 38.000 -0.064 0.000 1.064 131 I HN 0.376 nan 8.210 nan 0.000 0.414 132 C N 0.618 119.846 119.300 -0.120 0.000 2.440 132 C HA -0.174 4.286 4.460 -0.000 0.000 0.278 132 C C 2.879 177.798 174.990 -0.118 0.000 1.295 132 C CA 1.321 60.236 59.018 -0.172 0.000 1.738 132 C CB -1.128 26.608 27.740 -0.005 0.000 1.987 132 C HN 0.617 nan 8.230 nan 0.000 0.492 133 Q N 0.823 120.600 119.800 -0.038 0.000 2.167 133 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 133 Q C 1.731 177.717 176.000 -0.024 0.000 0.970 133 Q CA 1.709 57.512 55.803 0.001 0.000 0.855 133 Q CB -0.320 28.435 28.738 0.028 0.000 0.911 133 Q HN 0.475 nan 8.270 nan 0.000 0.438 134 E N 0.541 120.696 120.200 -0.076 0.000 2.072 134 E HA -0.083 4.267 4.350 -0.000 0.000 0.190 134 E C 1.913 178.417 176.600 -0.160 0.000 0.982 134 E CA 0.684 57.007 56.400 -0.129 0.000 0.803 134 E CB -0.141 29.472 29.700 -0.145 0.000 0.755 134 E HN 0.320 nan 8.360 nan 0.000 0.453 135 L N 0.924 121.992 121.223 -0.258 0.000 2.275 135 L HA -0.064 4.276 4.340 -0.000 0.000 0.215 135 L C 1.806 178.649 176.870 -0.044 0.000 1.119 135 L CA 1.320 55.934 54.840 -0.377 0.000 0.790 135 L CB -0.401 41.058 42.059 -0.999 0.000 0.919 135 L HN -0.064 nan 8.230 nan 0.000 0.443 136 S N -2.112 113.646 115.700 0.097 0.000 2.556 136 S HA 0.020 4.490 4.470 -0.000 0.000 0.216 136 S C 1.794 176.593 174.600 0.332 0.000 0.970 136 S CA 0.534 58.969 58.200 0.392 0.000 0.912 136 S CB 0.013 63.359 63.200 0.243 0.000 0.790 136 S HN 0.540 nan 8.310 nan 0.000 0.504 137 S N 1.221 117.021 115.700 0.167 0.000 2.562 137 S HA 0.164 4.634 4.470 -0.000 0.000 0.221 137 S C 1.007 175.674 174.600 0.112 0.000 0.975 137 S CA -0.024 58.246 58.200 0.117 0.000 0.918 137 S CB 0.011 63.230 63.200 0.032 0.000 0.772 137 S HN 0.235 nan 8.310 nan 0.000 0.531 138 R N -0.266 120.293 120.500 0.099 0.000 2.748 138 R HA 0.439 4.779 4.340 -0.000 0.000 0.395 138 R C -0.317 175.958 176.300 -0.042 0.000 1.128 138 R CA -0.167 55.940 56.100 0.011 0.000 1.042 138 R CB -0.223 30.038 30.300 -0.065 0.000 1.392 138 R HN 0.395 nan 8.270 nan 0.000 0.582 139 Y N 0.061 120.395 120.300 0.056 0.000 2.436 139 Y HA 0.186 4.736 4.550 0.000 0.000 0.288 139 Y C 0.801 176.726 175.900 0.042 0.000 1.112 139 Y CA 0.383 58.518 58.100 0.057 0.000 1.220 139 Y CB 0.540 39.040 38.460 0.068 0.000 1.073 139 Y HN -0.011 nan 8.280 nan 0.000 0.552 140 R N 0.000 120.613 120.500 0.189 0.000 2.786 140 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 140 R CA 0.000 56.169 56.100 0.115 0.000 0.921 140 R CB 0.000 30.365 30.300 0.108 0.000 0.687 140 R HN 0.000 nan 8.270 nan 0.000 0.535