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 2iec_1_D DATA FIRST_RESID 7 DATA SEQUENCE YFKRLSDRER AIFEAGITLG AIYHQFCGTP VSPGTAEEVA KCIERAALLQ DATA SEQUENCE PCVIDARVEV DVSSEDTDNY GGYTEVSGRN LRVTIVTRCG EWEAVGKLEF DATA SEQUENCE IEELNYPLMW VEEIRRV 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 7 Y HA 0.000 nan 4.550 nan 0.000 0.201 7 Y C 0.000 175.732 175.900 -0.281 0.000 1.272 7 Y CA 0.000 57.842 58.100 -0.430 0.000 1.940 7 Y CB 0.000 38.170 38.460 -0.484 0.000 1.050 8 F N 1.695 121.661 119.950 0.027 0.000 2.777 8 F HA 0.291 4.818 4.527 0.000 0.000 0.291 8 F C 0.608 176.338 175.800 -0.116 0.000 1.187 8 F CA -0.006 57.917 58.000 -0.130 0.000 1.406 8 F CB 0.181 39.152 39.000 -0.048 0.000 0.982 8 F HN 0.093 nan 8.300 nan 0.000 0.509 9 K N 0.030 120.439 120.400 0.015 0.000 3.237 9 K HA 0.278 4.598 4.320 0.000 0.000 0.197 9 K C 0.934 177.512 176.600 -0.037 0.000 1.133 9 K CA -0.162 56.130 56.287 0.009 0.000 0.944 9 K CB 0.561 33.086 32.500 0.041 0.000 0.952 9 K HN 0.229 nan 8.250 nan 0.000 0.515 10 R N 0.201 120.649 120.500 -0.087 0.000 2.210 10 R HA 0.177 4.517 4.340 0.000 0.000 0.203 10 R C 0.495 176.740 176.300 -0.092 0.000 1.010 10 R CA 0.240 56.284 56.100 -0.094 0.000 1.008 10 R CB 0.211 30.431 30.300 -0.133 0.000 0.923 10 R HN 0.160 nan 8.270 nan 0.000 0.469 11 L N 2.645 123.805 121.223 -0.106 0.000 2.367 11 L HA 0.087 4.427 4.340 0.000 0.000 0.275 11 L C 0.808 177.641 176.870 -0.062 0.000 1.129 11 L CA -0.306 54.472 54.840 -0.103 0.000 0.839 11 L CB 1.104 43.090 42.059 -0.122 0.000 1.133 11 L HN 0.217 nan 8.230 nan 0.000 0.453 12 S N 0.565 116.223 115.700 -0.070 0.000 2.587 12 S HA -0.008 4.462 4.470 0.000 0.000 0.260 12 S C 0.624 175.198 174.600 -0.043 0.000 1.353 12 S CA -0.235 57.932 58.200 -0.055 0.000 0.995 12 S CB 0.765 63.909 63.200 -0.095 0.000 0.912 12 S HN 0.706 nan 8.310 nan 0.000 0.568 13 D N -0.636 119.766 120.400 0.004 0.000 2.347 13 D HA -0.029 4.611 4.640 0.000 0.000 0.213 13 D C 1.688 177.999 176.300 0.017 0.000 0.985 13 D CA 0.292 54.322 54.000 0.050 0.000 0.879 13 D CB -0.268 40.601 40.800 0.115 0.000 0.919 13 D HN 0.583 nan 8.370 nan 0.000 0.526 14 R N 0.872 121.245 120.500 -0.213 0.000 2.070 14 R HA -0.146 4.194 4.340 0.000 0.000 0.233 14 R C 1.771 177.950 176.300 -0.202 0.000 1.137 14 R CA 1.484 57.319 56.100 -0.441 0.000 0.945 14 R CB -0.022 29.598 30.300 -1.134 0.000 0.845 14 R HN 0.209 nan 8.270 nan 0.000 0.430 15 E N -0.262 119.831 120.200 -0.178 0.000 2.077 15 E HA -0.239 4.111 4.350 0.000 0.000 0.193 15 E C 2.195 178.800 176.600 0.008 0.000 0.989 15 E CA 1.232 57.577 56.400 -0.092 0.000 0.800 15 E CB -0.103 29.530 29.700 -0.111 0.000 0.746 15 E HN 0.259 nan 8.360 nan 0.000 0.452 16 R N 0.564 121.079 120.500 0.025 0.000 2.073 16 R HA -0.157 4.183 4.340 0.000 0.000 0.234 16 R C 2.302 178.686 176.300 0.140 0.000 1.134 16 R CA 1.387 57.557 56.100 0.117 0.000 0.952 16 R CB -0.258 30.096 30.300 0.091 0.000 0.850 16 R HN 0.155 nan 8.270 nan 0.000 0.433 17 A N 0.682 123.557 122.820 0.093 0.000 1.948 17 A HA -0.190 4.130 4.320 0.000 0.000 0.220 17 A C 2.124 179.752 177.584 0.072 0.000 1.177 17 A CA 1.663 53.753 52.037 0.088 0.000 0.636 17 A CB -0.547 18.522 19.000 0.115 0.000 0.815 17 A HN 0.379 nan 8.150 nan 0.000 0.449 18 I N -2.261 118.351 120.570 0.069 0.000 2.286 18 I HA -0.170 4.000 4.170 0.000 0.000 0.245 18 I C 2.275 178.457 176.117 0.109 0.000 1.104 18 I CA 1.164 62.503 61.300 0.065 0.000 1.397 18 I CB -0.326 37.700 38.000 0.043 0.000 1.072 18 I HN 0.400 nan 8.210 nan 0.000 0.417 19 F N 2.172 122.111 119.950 -0.017 0.000 2.069 19 F HA -0.256 4.271 4.527 0.000 0.000 0.298 19 F C 2.536 178.333 175.800 -0.005 0.000 1.113 19 F CA 1.789 59.782 58.000 -0.012 0.000 1.214 19 F CB -0.318 38.672 39.000 -0.017 0.000 0.978 19 F HN 0.047 nan 8.300 nan 0.000 0.474 20 E N 0.322 120.490 120.200 -0.053 0.000 2.150 20 E HA -0.125 4.226 4.350 0.000 0.000 0.193 20 E C 2.396 178.926 176.600 -0.117 0.000 0.985 20 E CA 1.004 57.320 56.400 -0.140 0.000 0.814 20 E CB -0.795 28.891 29.700 -0.023 0.000 0.752 20 E HN 0.486 nan 8.360 nan 0.000 0.466 21 A N 1.386 124.169 122.820 -0.062 0.000 1.902 21 A HA -0.059 4.261 4.320 0.000 0.000 0.217 21 A C 2.497 180.033 177.584 -0.079 0.000 1.181 21 A CA 1.817 53.819 52.037 -0.058 0.000 0.623 21 A CB -1.078 17.899 19.000 -0.037 0.000 0.818 21 A HN 0.329 nan 8.150 nan 0.000 0.443 22 G N 0.137 108.882 108.800 -0.092 0.000 2.459 22 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 22 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 22 G C 1.542 176.360 174.900 -0.136 0.000 1.183 22 G CA 1.148 46.192 45.100 -0.093 0.000 0.776 22 G HN 0.463 nan 8.290 nan 0.000 0.552 23 I N 0.819 121.236 120.570 -0.256 0.000 2.163 23 I HA -0.200 3.970 4.170 0.000 0.000 0.243 23 I C 2.983 179.035 176.117 -0.108 0.000 1.085 23 I CA 1.642 62.797 61.300 -0.241 0.000 1.347 23 I CB -0.458 37.323 38.000 -0.366 0.000 1.044 23 I HN 0.135 nan 8.210 nan 0.000 0.408 24 T N 1.171 115.673 114.554 -0.086 0.000 2.777 24 T HA -0.074 4.276 4.350 0.000 0.000 0.266 24 T C 1.959 176.665 174.700 0.010 0.000 1.040 24 T CA 1.043 63.127 62.100 -0.028 0.000 1.141 24 T CB -0.252 68.598 68.868 -0.030 0.000 0.868 24 T HN 0.222 nan 8.240 nan 0.000 0.444 25 L N 0.697 121.915 121.223 -0.008 0.000 2.017 25 L HA -0.037 4.303 4.340 0.000 0.000 0.208 25 L C 3.021 179.939 176.870 0.080 0.000 1.073 25 L CA 1.509 56.362 54.840 0.021 0.000 0.745 25 L CB -0.985 41.062 42.059 -0.021 0.000 0.894 25 L HN 0.360 nan 8.230 nan 0.000 0.432 26 G N -0.763 108.075 108.800 0.062 0.000 2.408 26 G HA2 -0.182 3.778 3.960 0.000 0.000 0.217 26 G HA3 -0.182 3.778 3.960 0.000 0.000 0.217 26 G C 1.744 176.774 174.900 0.218 0.000 1.150 26 G CA 0.773 45.957 45.100 0.139 0.000 0.776 26 G HN 0.468 nan 8.290 nan 0.000 0.542 27 A N 0.778 123.672 122.820 0.123 0.000 1.872 27 A HA 0.123 4.443 4.320 0.000 0.000 0.214 27 A C 2.379 180.059 177.584 0.160 0.000 1.187 27 A CA 1.111 53.215 52.037 0.112 0.000 0.614 27 A CB -0.363 18.665 19.000 0.048 0.000 0.826 27 A HN 0.332 nan 8.150 nan 0.000 0.442 28 I N -1.954 118.733 120.570 0.195 0.000 2.118 28 I HA -0.320 3.850 4.170 0.000 0.000 0.241 28 I C 2.466 178.764 176.117 0.301 0.000 1.070 28 I CA 2.087 63.570 61.300 0.305 0.000 1.327 28 I CB -0.470 37.646 38.000 0.193 0.000 1.034 28 I HN 0.530 nan 8.210 nan 0.000 0.405 29 Y N 1.038 121.386 120.300 0.081 0.000 2.097 29 Y HA -0.342 4.208 4.550 0.000 0.000 0.282 29 Y C 2.816 178.630 175.900 -0.143 0.000 1.152 29 Y CA 2.002 60.073 58.100 -0.048 0.000 1.136 29 Y CB -0.265 38.118 38.460 -0.129 0.000 0.975 29 Y HN 0.213 nan 8.280 nan 0.000 0.498 30 H N -1.468 117.741 119.070 0.233 0.000 2.436 30 H HA -0.091 4.465 4.556 0.000 0.000 0.294 30 H C 2.041 177.352 175.328 -0.028 0.000 1.048 30 H CA 1.351 57.466 56.048 0.111 0.000 1.353 30 H CB -0.042 29.793 29.762 0.122 0.000 1.414 30 H HN 0.364 nan 8.280 nan 0.000 0.536 31 Q N 0.406 120.197 119.800 -0.015 0.000 2.119 31 Q HA -0.095 4.245 4.340 0.000 0.000 0.201 31 Q C 1.314 177.048 176.000 -0.443 0.000 0.972 31 Q CA 1.539 57.156 55.803 -0.310 0.000 0.847 31 Q CB -0.086 28.319 28.738 -0.556 0.000 0.903 31 Q HN 0.276 nan 8.270 nan 0.000 0.433 32 F N -1.556 118.355 119.950 -0.065 0.000 2.653 32 F HA 0.249 4.776 4.527 0.000 0.000 0.288 32 F C 0.816 176.528 175.800 -0.146 0.000 1.121 32 F CA -0.597 57.348 58.000 -0.093 0.000 1.384 32 F CB -0.107 38.842 39.000 -0.085 0.000 1.115 32 F HN -0.163 nan 8.300 nan 0.000 0.599 33 C N 1.510 120.753 119.300 -0.094 0.000 2.563 33 C HA 0.337 4.797 4.460 0.000 0.000 0.411 33 C C 1.742 176.677 174.990 -0.092 0.000 1.386 33 C CA 1.196 60.091 59.018 -0.205 0.000 1.703 33 C CB -0.574 26.880 27.740 -0.477 0.000 2.596 33 C HN 0.940 nan 8.230 nan 0.000 0.605 34 G N 3.093 111.858 108.800 -0.057 0.000 2.213 34 G HA2 -0.197 3.763 3.960 0.000 0.000 0.236 34 G HA3 -0.197 3.763 3.960 0.000 0.000 0.236 34 G C 0.126 175.042 174.900 0.026 0.000 0.991 34 G CA 0.222 45.318 45.100 -0.007 0.000 0.629 34 G HN 0.750 nan 8.290 nan 0.000 0.517 35 T N 4.008 118.582 114.554 0.033 0.000 2.834 35 T HA 0.466 4.817 4.350 0.000 0.000 0.298 35 T C -2.130 172.599 174.700 0.048 0.000 0.966 35 T CA -0.260 61.870 62.100 0.049 0.000 1.141 35 T CB 1.496 70.427 68.868 0.105 0.000 0.905 35 T HN 0.125 nan 8.240 nan 0.000 0.535 36 P HA 0.315 nan 4.420 nan 0.000 0.268 36 P C -0.834 176.475 177.300 0.015 0.000 1.204 36 P CA -0.225 62.888 63.100 0.023 0.000 0.768 36 P CB 0.651 32.183 31.700 -0.280 0.000 0.842 37 V N 2.232 122.204 119.914 0.096 0.000 3.120 37 V HA 0.670 4.790 4.120 0.000 0.000 0.303 37 V C -0.894 175.250 176.094 0.082 0.000 1.238 37 V CA -0.314 62.016 62.300 0.050 0.000 1.008 37 V CB 2.464 34.301 31.823 0.023 0.000 1.064 37 V HN 0.732 nan 8.190 nan 0.000 0.434 38 S N 4.418 120.142 115.700 0.041 0.000 2.667 38 S HA 0.723 5.193 4.470 0.000 0.000 0.292 38 S C -2.500 172.107 174.600 0.012 0.000 1.126 38 S CA -1.244 56.980 58.200 0.040 0.000 0.881 38 S CB 1.991 65.215 63.200 0.040 0.000 1.132 38 S HN 0.479 nan 8.310 nan 0.000 0.492 39 P HA 0.041 nan 4.420 nan 0.000 0.216 39 P C 1.623 178.919 177.300 -0.007 0.000 1.150 39 P CA 1.778 64.876 63.100 -0.003 0.000 0.837 39 P CB -0.447 31.251 31.700 -0.004 0.000 0.786 40 G N -0.788 108.009 108.800 -0.005 0.000 2.443 40 G HA2 -0.206 3.754 3.960 0.000 0.000 0.219 40 G HA3 -0.206 3.754 3.960 0.000 0.000 0.219 40 G C 1.413 176.304 174.900 -0.014 0.000 1.131 40 G CA 1.515 46.609 45.100 -0.010 0.000 0.775 40 G HN 0.388 nan 8.290 nan 0.000 0.547 41 T N -2.574 111.971 114.554 -0.014 0.000 3.067 41 T HA 0.488 4.838 4.350 0.000 0.000 0.257 41 T C 2.228 176.912 174.700 -0.028 0.000 1.105 41 T CA 1.156 63.243 62.100 -0.021 0.000 1.104 41 T CB 0.348 69.201 68.868 -0.023 0.000 0.925 41 T HN 0.229 nan 8.240 nan 0.000 0.498 42 A N 1.442 124.246 122.820 -0.027 0.000 2.063 42 A HA 0.260 4.580 4.320 0.000 0.000 0.211 42 A C 2.243 179.800 177.584 -0.045 0.000 1.177 42 A CA 0.266 52.284 52.037 -0.032 0.000 0.759 42 A CB -0.116 18.869 19.000 -0.025 0.000 0.857 42 A HN 0.496 nan 8.150 nan 0.000 0.468 43 E N 0.181 120.358 120.200 -0.038 0.000 2.072 43 E HA -0.183 4.167 4.350 0.000 0.000 0.190 43 E C 1.812 178.381 176.600 -0.051 0.000 0.982 43 E CA 1.313 57.688 56.400 -0.042 0.000 0.803 43 E CB -0.111 29.570 29.700 -0.032 0.000 0.755 43 E HN 0.692 nan 8.360 nan 0.000 0.453 44 E N 0.466 120.639 120.200 -0.045 0.000 2.072 44 E HA -0.143 4.207 4.350 0.000 0.000 0.191 44 E C 2.165 178.726 176.600 -0.065 0.000 0.985 44 E CA 0.895 57.267 56.400 -0.047 0.000 0.801 44 E CB 0.076 29.755 29.700 -0.035 0.000 0.750 44 E HN 0.000 nan 8.360 nan 0.000 0.452 45 V N 1.178 121.050 119.914 -0.071 0.000 2.287 45 V HA -0.318 3.802 4.120 0.000 0.000 0.248 45 V C 2.294 178.282 176.094 -0.177 0.000 1.053 45 V CA 1.879 64.115 62.300 -0.107 0.000 1.027 45 V CB -0.846 30.926 31.823 -0.085 0.000 0.646 45 V HN 0.369 nan 8.190 nan 0.000 0.447 46 A N -0.153 122.581 122.820 -0.142 0.000 1.940 46 A HA -0.283 4.037 4.320 0.000 0.000 0.219 46 A C 2.279 179.768 177.584 -0.159 0.000 1.176 46 A CA 2.247 54.190 52.037 -0.157 0.000 0.631 46 A CB -0.440 18.498 19.000 -0.103 0.000 0.814 46 A HN 0.597 nan 8.150 nan 0.000 0.446 47 K N -1.020 119.309 120.400 -0.118 0.000 2.062 47 K HA -0.078 4.242 4.320 0.000 0.000 0.205 47 K C 2.019 178.555 176.600 -0.108 0.000 1.051 47 K CA 1.300 57.530 56.287 -0.095 0.000 0.941 47 K CB -0.460 32.002 32.500 -0.063 0.000 0.719 47 K HN 0.532 nan 8.250 nan 0.000 0.440 48 C N 1.039 120.266 119.300 -0.122 0.000 2.425 48 C HA -0.072 4.388 4.460 0.000 0.000 0.277 48 C C 2.493 177.359 174.990 -0.207 0.000 1.280 48 C CA 0.486 59.438 59.018 -0.110 0.000 1.744 48 C CB -0.743 26.960 27.740 -0.062 0.000 1.989 48 C HN 0.402 nan 8.230 nan 0.000 0.491 49 I N 0.856 121.165 120.570 -0.435 0.000 2.179 49 I HA -0.221 3.949 4.170 0.000 0.000 0.242 49 I C 2.549 178.517 176.117 -0.248 0.000 1.088 49 I CA 1.645 62.569 61.300 -0.627 0.000 1.357 49 I CB -0.691 36.813 38.000 -0.826 0.000 1.051 49 I HN 0.460 nan 8.210 nan 0.000 0.409 50 E N 0.787 120.884 120.200 -0.172 0.000 2.038 50 E HA -0.243 4.107 4.350 0.000 0.000 0.195 50 E C 2.369 178.937 176.600 -0.054 0.000 1.000 50 E CA 1.224 57.568 56.400 -0.093 0.000 0.803 50 E CB -0.171 29.482 29.700 -0.079 0.000 0.750 50 E HN 0.431 nan 8.360 nan 0.000 0.448 51 R N 0.298 120.769 120.500 -0.049 0.000 2.096 51 R HA -0.104 4.236 4.340 0.000 0.000 0.235 51 R C 2.359 178.666 176.300 0.011 0.000 1.127 51 R CA 1.049 57.139 56.100 -0.017 0.000 0.968 51 R CB -0.271 30.020 30.300 -0.015 0.000 0.861 51 R HN 0.126 nan 8.270 nan 0.000 0.440 52 A N 1.182 124.022 122.820 0.033 0.000 1.898 52 A HA -0.068 4.252 4.320 0.000 0.000 0.216 52 A C 2.366 179.995 177.584 0.075 0.000 1.181 52 A CA 1.528 53.623 52.037 0.097 0.000 0.620 52 A CB -0.556 18.593 19.000 0.249 0.000 0.819 52 A HN 0.377 nan 8.150 nan 0.000 0.442 53 A N -0.250 122.598 122.820 0.047 0.000 1.933 53 A HA -0.037 4.284 4.320 0.000 0.000 0.218 53 A C 2.039 179.629 177.584 0.011 0.000 1.175 53 A CA 1.485 53.539 52.037 0.028 0.000 0.628 53 A CB -0.611 18.390 19.000 0.002 0.000 0.814 53 A HN 0.466 nan 8.150 nan 0.000 0.444 54 L N -0.571 120.654 121.223 0.003 0.000 2.456 54 L HA -0.061 4.279 4.340 0.000 0.000 0.224 54 L C 2.107 178.980 176.870 0.005 0.000 1.148 54 L CA 0.350 55.190 54.840 -0.000 0.000 0.825 54 L CB -0.298 41.758 42.059 -0.005 0.000 0.937 54 L HN 0.358 nan 8.230 nan 0.000 0.450 55 L N -1.250 119.981 121.223 0.012 0.000 2.240 55 L HA -0.038 4.302 4.340 0.000 0.000 0.211 55 L C 1.244 178.119 176.870 0.008 0.000 1.106 55 L CA 0.267 55.114 54.840 0.012 0.000 0.793 55 L CB -0.201 41.868 42.059 0.018 0.000 0.927 55 L HN 0.300 nan 8.230 nan 0.000 0.446 56 Q N 0.932 120.736 119.800 0.007 0.000 2.392 56 Q HA 0.128 4.468 4.340 0.000 0.000 0.262 56 Q C -2.042 173.956 176.000 -0.003 0.000 1.003 56 Q CA -1.812 53.990 55.803 -0.001 0.000 0.888 56 Q CB 0.125 28.859 28.738 -0.007 0.000 1.260 56 Q HN -0.028 nan 8.270 nan 0.000 0.435 57 P HA -0.116 nan 4.420 nan 0.000 0.261 57 P C -0.235 177.071 177.300 0.010 0.000 1.173 57 P CA 0.338 63.442 63.100 0.006 0.000 0.760 57 P CB 0.302 32.008 31.700 0.009 0.000 0.783 58 C N 0.763 120.075 119.300 0.020 0.000 4.663 58 C HA -0.138 4.322 4.460 0.000 0.000 0.272 58 C C 0.918 175.919 174.990 0.018 0.000 1.566 58 C CA 0.092 59.126 59.018 0.027 0.000 1.735 58 C CB -2.711 25.053 27.740 0.041 0.000 1.857 58 C HN 0.441 nan 8.230 nan 0.000 0.674 59 V N 2.252 122.170 119.914 0.007 0.000 2.470 59 V HA 0.294 4.415 4.120 0.000 0.000 0.276 59 V C 1.073 177.168 176.094 0.002 0.000 1.040 59 V CA 1.279 63.580 62.300 0.001 0.000 1.008 59 V CB 0.922 32.742 31.823 -0.006 0.000 0.990 59 V HN 0.550 nan 8.190 nan 0.000 0.477 60 I N -0.071 120.500 120.570 0.001 0.000 4.288 60 I HA 0.583 4.753 4.170 0.000 0.000 0.331 60 I C 0.136 176.249 176.117 -0.006 0.000 1.322 60 I CA 0.163 61.463 61.300 -0.000 0.000 1.149 60 I CB 0.913 38.915 38.000 0.004 0.000 1.112 60 I HN 0.553 nan 8.210 nan 0.000 0.403 61 D N 1.483 121.876 120.400 -0.011 0.000 2.927 61 D HA 0.729 5.370 4.640 0.000 0.000 0.219 61 D C -1.388 174.897 176.300 -0.025 0.000 1.248 61 D CA -0.159 53.830 54.000 -0.017 0.000 0.861 61 D CB 2.540 43.330 40.800 -0.017 0.000 1.677 61 D HN 0.317 nan 8.370 nan 0.000 0.511 62 A N 3.419 126.221 122.820 -0.030 0.000 2.375 62 A HA 0.768 5.088 4.320 0.000 0.000 0.295 62 A C -0.968 176.589 177.584 -0.044 0.000 1.066 62 A CA -0.842 51.171 52.037 -0.039 0.000 0.722 62 A CB 1.243 20.219 19.000 -0.039 0.000 1.206 62 A HN 0.378 nan 8.150 nan 0.000 0.435 63 R N 1.939 122.410 120.500 -0.049 0.000 2.439 63 R HA 0.609 4.949 4.340 0.000 0.000 0.310 63 R C -1.442 174.825 176.300 -0.055 0.000 0.955 63 R CA -0.520 55.551 56.100 -0.047 0.000 0.853 63 R CB 1.857 32.134 30.300 -0.038 0.000 1.171 63 R HN 0.415 nan 8.270 nan 0.000 0.449 64 V N 2.791 122.667 119.914 -0.063 0.000 2.588 64 V HA 0.378 4.498 4.120 0.000 0.000 0.304 64 V C -0.263 175.794 176.094 -0.063 0.000 1.042 64 V CA -0.827 61.429 62.300 -0.074 0.000 0.877 64 V CB 2.487 34.240 31.823 -0.116 0.000 0.996 64 V HN 0.670 nan 8.190 nan 0.000 0.425 65 E N 2.780 122.951 120.200 -0.049 0.000 2.222 65 E HA 0.618 4.968 4.350 0.000 0.000 0.267 65 E C -1.510 175.064 176.600 -0.043 0.000 0.884 65 E CA -0.726 55.650 56.400 -0.039 0.000 0.764 65 E CB 2.856 32.546 29.700 -0.017 0.000 1.169 65 E HN 0.412 nan 8.360 nan 0.000 0.413 66 V N 2.798 122.684 119.914 -0.048 0.000 2.304 66 V HA 0.098 4.218 4.120 0.000 0.000 0.278 66 V C -0.450 175.625 176.094 -0.031 0.000 1.018 66 V CA -0.712 61.560 62.300 -0.046 0.000 0.814 66 V CB 1.124 32.911 31.823 -0.060 0.000 1.021 66 V HN 0.644 nan 8.190 nan 0.000 0.440 67 D N 4.515 124.902 120.400 -0.022 0.000 2.422 67 D HA 0.304 4.944 4.640 0.000 0.000 0.227 67 D C -0.520 175.768 176.300 -0.021 0.000 1.190 67 D CA 0.289 54.280 54.000 -0.016 0.000 0.905 67 D CB 1.204 42.001 40.800 -0.005 0.000 1.034 67 D HN 0.289 nan 8.370 nan 0.000 0.507 68 V N 2.604 122.506 119.914 -0.019 0.000 2.604 68 V HA 0.540 4.660 4.120 0.000 0.000 0.305 68 V C 0.348 176.434 176.094 -0.013 0.000 1.043 68 V CA -0.782 61.508 62.300 -0.017 0.000 0.888 68 V CB 1.801 33.617 31.823 -0.012 0.000 0.995 68 V HN 0.584 nan 8.190 nan 0.000 0.429 69 S N 1.530 117.221 115.700 -0.015 0.000 2.671 69 S HA 0.433 4.903 4.470 0.000 0.000 0.299 69 S C 1.069 175.662 174.600 -0.012 0.000 1.116 69 S CA 0.116 58.308 58.200 -0.012 0.000 0.912 69 S CB 1.791 64.984 63.200 -0.012 0.000 1.130 69 S HN 1.042 nan 8.310 nan 0.000 0.501 70 S N 0.199 115.893 115.700 -0.010 0.000 2.419 70 S HA -0.179 4.291 4.470 0.000 0.000 0.233 70 S C 1.512 176.102 174.600 -0.016 0.000 1.016 70 S CA 1.171 59.365 58.200 -0.011 0.000 0.974 70 S CB -1.074 62.121 63.200 -0.009 0.000 0.786 70 S HN 0.927 nan 8.310 nan 0.000 0.492 71 E N 1.627 121.817 120.200 -0.017 0.000 2.265 71 E HA -0.183 4.167 4.350 0.000 0.000 0.196 71 E C 0.750 177.334 176.600 -0.028 0.000 0.996 71 E CA 1.287 57.675 56.400 -0.020 0.000 0.832 71 E CB -0.441 29.248 29.700 -0.017 0.000 0.756 71 E HN 0.527 nan 8.360 nan 0.000 0.491 72 D N 1.176 121.558 120.400 -0.030 0.000 2.355 72 D HA -0.065 4.576 4.640 0.000 0.000 0.218 72 D C 1.294 177.566 176.300 -0.047 0.000 1.004 72 D CA 1.433 55.409 54.000 -0.040 0.000 0.880 72 D CB 0.422 41.199 40.800 -0.038 0.000 0.911 72 D HN 0.382 nan 8.370 nan 0.000 0.528 73 T N -2.025 112.506 114.554 -0.039 0.000 3.215 73 T HA 0.077 4.427 4.350 0.000 0.000 0.271 73 T C 0.124 174.791 174.700 -0.055 0.000 1.012 73 T CA -0.591 61.479 62.100 -0.050 0.000 0.899 73 T CB 0.076 68.933 68.868 -0.018 0.000 1.089 73 T HN -0.311 nan 8.240 nan 0.000 0.552 74 D N 3.912 124.284 120.400 -0.047 0.000 2.551 74 D HA 0.307 4.947 4.640 0.000 0.000 0.223 74 D C -0.081 176.195 176.300 -0.040 0.000 1.144 74 D CA 0.072 54.050 54.000 -0.036 0.000 1.025 74 D CB -0.030 40.755 40.800 -0.025 0.000 1.085 74 D HN 0.814 nan 8.370 nan 0.000 0.506 75 N N -1.391 117.280 118.700 -0.049 0.000 2.927 75 N HA 0.030 4.770 4.740 0.000 0.000 0.248 75 N C 0.338 175.845 175.510 -0.006 0.000 1.443 75 N CA -0.890 52.139 53.050 -0.034 0.000 0.870 75 N CB 0.596 39.031 38.487 -0.086 0.000 1.444 75 N HN -0.076 nan 8.380 nan 0.000 0.519 76 Y N 0.537 120.791 120.300 -0.076 0.000 2.151 76 Y HA -0.056 4.494 4.550 0.000 0.000 0.284 76 Y C 2.019 177.896 175.900 -0.039 0.000 1.166 76 Y CA 2.578 60.650 58.100 -0.046 0.000 1.163 76 Y CB -0.662 37.778 38.460 -0.034 0.000 0.974 76 Y HN 0.752 nan 8.280 nan 0.000 0.511 77 G N -1.060 107.673 108.800 -0.111 0.000 2.432 77 G HA2 0.012 3.972 3.960 0.000 0.000 0.219 77 G HA3 0.012 3.972 3.960 0.000 0.000 0.219 77 G C 1.463 176.335 174.900 -0.047 0.000 1.135 77 G CA 0.695 45.710 45.100 -0.140 0.000 0.767 77 G HN 1.130 nan 8.290 nan 0.000 0.550 78 G N -1.685 107.042 108.800 -0.121 0.000 2.143 78 G HA2 -0.147 3.813 3.960 0.000 0.000 0.248 78 G HA3 -0.147 3.813 3.960 0.000 0.000 0.248 78 G C 0.111 175.059 174.900 0.081 0.000 0.991 78 G CA 0.895 45.983 45.100 -0.021 0.000 0.689 78 G HN 1.565 nan 8.290 nan 0.000 0.522 79 Y N -2.772 117.509 120.300 -0.032 0.000 2.705 79 Y HA 0.863 5.413 4.550 0.000 0.000 0.332 79 Y C -0.094 175.795 175.900 -0.019 0.000 1.221 79 Y CA -0.651 57.433 58.100 -0.025 0.000 1.059 79 Y CB 0.817 39.262 38.460 -0.025 0.000 1.298 79 Y HN 0.422 nan 8.280 nan 0.000 0.459 80 T N -0.625 114.006 114.554 0.129 0.000 2.676 80 T HA 0.579 4.929 4.350 0.000 0.000 0.269 80 T C -1.556 173.235 174.700 0.152 0.000 0.952 80 T CA -0.697 61.419 62.100 0.026 0.000 1.040 80 T CB 1.515 70.371 68.868 -0.022 0.000 1.352 80 T HN 0.773 nan 8.240 nan 0.000 0.554 81 E N 0.370 120.605 120.200 0.059 0.000 2.288 81 E HA 0.530 4.880 4.350 0.000 0.000 0.268 81 E C -1.042 175.558 176.600 0.000 0.000 0.885 81 E CA -0.916 55.520 56.400 0.060 0.000 0.767 81 E CB 2.252 31.978 29.700 0.045 0.000 1.220 81 E HN 0.362 nan 8.360 nan 0.000 0.427 82 V N 2.621 122.530 119.914 -0.008 0.000 2.557 82 V HA 0.065 4.185 4.120 0.000 0.000 0.301 82 V C 0.288 176.315 176.094 -0.112 0.000 1.026 82 V CA 0.644 62.912 62.300 -0.054 0.000 1.137 82 V CB -0.013 31.788 31.823 -0.037 0.000 0.917 82 V HN 0.774 nan 8.190 nan 0.000 0.484 83 S N 2.976 118.591 115.700 -0.141 0.000 2.671 83 S HA 0.625 5.095 4.470 0.000 0.000 0.277 83 S C 0.946 175.441 174.600 -0.176 0.000 1.165 83 S CA -0.143 57.947 58.200 -0.184 0.000 0.822 83 S CB 1.552 64.683 63.200 -0.116 0.000 1.150 83 S HN 0.842 nan 8.310 nan 0.000 0.479 84 G N 0.308 109.045 108.800 -0.105 0.000 2.470 84 G HA2 -0.147 3.814 3.960 0.000 0.000 0.220 84 G HA3 -0.147 3.814 3.960 0.000 0.000 0.220 84 G C 1.278 176.247 174.900 0.116 0.000 1.121 84 G CA 0.726 45.926 45.100 0.167 0.000 0.766 84 G HN 0.750 nan 8.290 nan 0.000 0.553 85 R N 0.856 121.304 120.500 -0.088 0.000 2.119 85 R HA -0.036 4.305 4.340 0.000 0.000 0.222 85 R C 1.801 178.016 176.300 -0.141 0.000 1.088 85 R CA 1.564 57.485 56.100 -0.299 0.000 0.984 85 R CB 0.017 30.072 30.300 -0.409 0.000 0.884 85 R HN 0.553 nan 8.270 nan 0.000 0.447 86 N N -1.092 117.560 118.700 -0.080 0.000 2.171 86 N HA 0.045 4.785 4.740 0.000 0.000 0.212 86 N C -0.678 174.820 175.510 -0.020 0.000 1.184 86 N CA -0.302 52.721 53.050 -0.046 0.000 0.888 86 N CB 0.386 38.840 38.487 -0.056 0.000 1.038 86 N HN 0.024 nan 8.380 nan 0.000 0.517 87 L N 1.213 122.433 121.223 -0.005 0.000 2.287 87 L HA 0.539 4.879 4.340 0.000 0.000 0.287 87 L C -0.835 176.062 176.870 0.046 0.000 1.022 87 L CA -0.505 54.333 54.840 -0.003 0.000 0.814 87 L CB 0.857 42.891 42.059 -0.042 0.000 1.217 87 L HN 0.075 nan 8.230 nan 0.000 0.420 88 R N 4.287 124.802 120.500 0.025 0.000 2.561 88 R HA 0.813 5.153 4.340 0.000 0.000 0.297 88 R C -1.625 174.673 176.300 -0.005 0.000 0.969 88 R CA -0.916 55.206 56.100 0.036 0.000 0.879 88 R CB 2.380 32.709 30.300 0.048 0.000 1.178 88 R HN 0.425 nan 8.270 nan 0.000 0.445 89 V N 1.775 121.677 119.914 -0.020 0.000 2.686 89 V HA 0.420 4.540 4.120 0.000 0.000 0.306 89 V C -0.531 175.505 176.094 -0.096 0.000 1.065 89 V CA -0.710 61.559 62.300 -0.051 0.000 0.894 89 V CB 2.471 34.273 31.823 -0.036 0.000 1.004 89 V HN 0.777 nan 8.190 nan 0.000 0.424 90 T N 5.909 120.409 114.554 -0.091 0.000 2.792 90 T HA 0.727 5.077 4.350 0.000 0.000 0.280 90 T C -0.449 174.197 174.700 -0.089 0.000 0.990 90 T CA -0.198 61.833 62.100 -0.116 0.000 0.960 90 T CB 1.151 69.966 68.868 -0.088 0.000 0.939 90 T HN 0.708 nan 8.240 nan 0.000 0.439 91 I N 0.456 120.967 120.570 -0.098 0.000 2.509 91 I HA 0.854 5.024 4.170 0.000 0.000 0.293 91 I C -1.064 175.019 176.117 -0.057 0.000 1.020 91 I CA -1.133 60.127 61.300 -0.067 0.000 1.088 91 I CB 1.761 39.728 38.000 -0.056 0.000 1.267 91 I HN 0.256 nan 8.210 nan 0.000 0.430 92 V N 4.529 124.422 119.914 -0.035 0.000 2.435 92 V HA 0.595 4.715 4.120 0.000 0.000 0.290 92 V C 0.386 176.477 176.094 -0.005 0.000 1.030 92 V CA -0.214 62.075 62.300 -0.018 0.000 0.881 92 V CB 1.585 33.401 31.823 -0.011 0.000 0.983 92 V HN 0.943 nan 8.190 nan 0.000 0.445 93 T N 2.375 116.935 114.554 0.009 0.000 2.856 93 T HA 0.773 5.123 4.350 0.000 0.000 0.283 93 T C -0.609 174.120 174.700 0.049 0.000 1.008 93 T CA -0.910 61.204 62.100 0.023 0.000 0.997 93 T CB 2.055 70.936 68.868 0.022 0.000 0.992 93 T HN 0.699 nan 8.240 nan 0.000 0.454 94 R N 1.229 121.759 120.500 0.051 0.000 2.502 94 R HA 0.642 4.982 4.340 0.000 0.000 0.300 94 R C -1.720 174.627 176.300 0.078 0.000 0.984 94 R CA -0.633 55.509 56.100 0.071 0.000 0.882 94 R CB 1.013 31.340 30.300 0.045 0.000 1.180 94 R HN 0.888 nan 8.270 nan 0.000 0.444 95 C N 4.242 123.611 119.300 0.114 0.000 2.369 95 C HA 0.795 5.255 4.460 0.000 0.000 0.322 95 C C 1.260 176.333 174.990 0.139 0.000 1.258 95 C CA 0.244 59.328 59.018 0.110 0.000 1.487 95 C CB 0.430 28.236 27.740 0.110 0.000 2.165 95 C HN 1.162 nan 8.230 nan 0.000 0.483 96 G N 3.675 112.535 108.800 0.100 0.000 2.651 96 G HA2 -0.308 3.652 3.960 0.000 0.000 0.315 96 G HA3 -0.308 3.652 3.960 0.000 0.000 0.315 96 G C 0.701 175.640 174.900 0.065 0.000 1.258 96 G CA 0.925 46.080 45.100 0.092 0.000 1.002 96 G HN 0.977 nan 8.290 nan 0.000 0.551 97 E N -0.492 119.736 120.200 0.046 0.000 2.465 97 E HA 0.244 4.594 4.350 0.000 0.000 0.191 97 E C -0.112 176.321 176.600 -0.278 0.000 1.053 97 E CA -0.297 56.019 56.400 -0.140 0.000 0.869 97 E CB 0.138 29.695 29.700 -0.239 0.000 0.977 97 E HN 0.484 nan 8.360 nan 0.000 0.483 98 W N 1.909 123.216 121.300 0.012 0.000 2.475 98 W HA 0.373 5.033 4.660 0.000 0.000 0.317 98 W C -0.202 176.323 176.519 0.011 0.000 1.046 98 W CA -0.760 56.593 57.345 0.012 0.000 1.215 98 W CB 1.352 30.822 29.460 0.016 0.000 1.335 98 W HN -0.099 nan 8.180 nan 0.000 0.471 99 E N 1.961 122.301 120.200 0.233 0.000 2.204 99 E HA 0.713 5.063 4.350 0.000 0.000 0.276 99 E C -0.576 176.124 176.600 0.166 0.000 0.974 99 E CA -0.786 55.704 56.400 0.150 0.000 0.815 99 E CB 1.744 31.487 29.700 0.071 0.000 1.119 99 E HN 0.430 nan 8.360 nan 0.000 0.393 100 A N 2.227 125.110 122.820 0.106 0.000 2.374 100 A HA 0.602 4.922 4.320 0.000 0.000 0.317 100 A C -0.970 176.627 177.584 0.021 0.000 1.094 100 A CA -0.642 51.437 52.037 0.070 0.000 0.765 100 A CB 1.397 20.429 19.000 0.055 0.000 1.268 100 A HN 0.374 nan 8.150 nan 0.000 0.438 101 V N 1.826 121.736 119.914 -0.006 0.000 2.376 101 V HA 0.637 4.757 4.120 0.000 0.000 0.287 101 V C 0.625 176.641 176.094 -0.129 0.000 1.015 101 V CA -0.072 62.195 62.300 -0.055 0.000 0.834 101 V CB 1.436 33.236 31.823 -0.038 0.000 1.001 101 V HN 1.175 nan 8.190 nan 0.000 0.428 102 G N 4.125 112.826 108.800 -0.164 0.000 2.416 102 G HA2 0.700 4.660 3.960 0.000 0.000 0.329 102 G HA3 0.700 4.660 3.960 0.000 0.000 0.329 102 G C -0.868 173.813 174.900 -0.364 0.000 1.173 102 G CA -0.605 44.345 45.100 -0.250 0.000 0.929 102 G HN 0.553 nan 8.290 nan 0.000 0.475 103 K N 0.612 120.628 120.400 -0.640 0.000 2.371 103 K HA 0.524 4.844 4.320 0.000 0.000 0.251 103 K C -1.579 174.677 176.600 -0.573 0.000 0.934 103 K CA -0.859 54.972 56.287 -0.759 0.000 0.798 103 K CB 2.846 34.500 32.500 -1.411 0.000 1.204 103 K HN 0.346 nan 8.250 nan 0.000 0.427 104 L N 1.257 122.324 121.223 -0.259 0.000 2.365 104 L HA 0.533 4.873 4.340 0.000 0.000 0.273 104 L C -1.255 175.670 176.870 0.092 0.000 1.000 104 L CA 0.124 54.949 54.840 -0.025 0.000 0.819 104 L CB 1.773 43.855 42.059 0.038 0.000 1.284 104 L HN 0.801 nan 8.230 nan 0.000 0.418 105 E N 3.739 124.092 120.200 0.255 0.000 2.422 105 E HA 0.210 4.560 4.350 0.000 0.000 0.289 105 E C -1.846 174.920 176.600 0.278 0.000 0.985 105 E CA -0.688 55.882 56.400 0.284 0.000 0.812 105 E CB 1.154 31.076 29.700 0.371 0.000 1.226 105 E HN 0.555 nan 8.360 nan 0.000 0.419 106 F N 5.616 125.631 119.950 0.108 0.000 2.541 106 F HA 0.210 4.737 4.527 0.000 0.000 0.378 106 F C -0.352 175.496 175.800 0.080 0.000 1.068 106 F CA -0.031 58.014 58.000 0.075 0.000 1.199 106 F CB 0.360 39.392 39.000 0.054 0.000 1.091 106 F HN 0.309 nan 8.300 nan 0.000 0.555 107 I N 7.229 127.559 120.570 -0.399 0.000 2.306 107 I HA 0.105 4.276 4.170 0.000 0.000 0.288 107 I C 1.148 176.989 176.117 -0.460 0.000 1.036 107 I CA -0.266 60.858 61.300 -0.294 0.000 1.221 107 I CB 0.850 38.716 38.000 -0.223 0.000 1.385 107 I HN 0.759 nan 8.210 nan 0.000 0.472 108 E N 3.486 123.586 120.200 -0.167 0.000 2.065 108 E HA -0.282 4.068 4.350 0.000 0.000 0.201 108 E C 1.334 177.884 176.600 -0.082 0.000 1.016 108 E CA 1.772 58.155 56.400 -0.027 0.000 0.818 108 E CB 0.262 30.030 29.700 0.114 0.000 0.749 108 E HN 0.580 nan 8.360 nan 0.000 0.453 109 E N 0.269 120.419 120.200 -0.083 0.000 2.171 109 E HA -0.162 4.188 4.350 0.000 0.000 0.197 109 E C 1.725 178.267 176.600 -0.096 0.000 0.997 109 E CA 0.882 57.239 56.400 -0.073 0.000 0.810 109 E CB 0.083 29.737 29.700 -0.076 0.000 0.738 109 E HN 0.220 nan 8.360 nan 0.000 0.467 110 L N -0.582 120.547 121.223 -0.156 0.000 2.585 110 L HA 0.141 4.481 4.340 0.000 0.000 0.226 110 L C 0.654 177.445 176.870 -0.133 0.000 1.113 110 L CA -0.086 54.670 54.840 -0.139 0.000 0.876 110 L CB -0.078 41.903 42.059 -0.130 0.000 1.072 110 L HN 0.130 nan 8.230 nan 0.000 0.468 111 N N 0.223 118.784 118.700 -0.232 0.000 2.710 111 N HA -0.307 4.433 4.740 0.000 0.000 0.249 111 N C -0.801 174.620 175.510 -0.149 0.000 1.059 111 N CA 0.710 53.662 53.050 -0.163 0.000 0.720 111 N CB -1.056 37.489 38.487 0.096 0.000 0.983 111 N HN 0.461 nan 8.380 nan 0.000 0.544 112 Y N -1.374 118.467 120.300 -0.765 0.000 2.521 112 Y HA 0.494 5.044 4.550 0.000 0.000 0.332 112 Y C -2.776 172.958 175.900 -0.278 0.000 1.121 112 Y CA -2.056 55.873 58.100 -0.285 0.000 1.037 112 Y CB 1.854 40.223 38.460 -0.152 0.000 1.330 112 Y HN -0.037 nan 8.280 nan 0.000 0.452 113 P HA 0.213 nan 4.420 nan 0.000 0.274 113 P C -0.884 176.187 177.300 -0.381 0.000 1.470 113 P CA -0.049 62.943 63.100 -0.181 0.000 1.001 113 P CB 0.598 32.324 31.700 0.045 0.000 1.332 114 L N 4.055 125.263 121.223 -0.026 0.000 2.371 114 L HA 0.361 4.701 4.340 0.000 0.000 0.272 114 L C -0.016 177.030 176.870 0.292 0.000 1.124 114 L CA 0.105 55.067 54.840 0.204 0.000 0.816 114 L CB 0.378 42.589 42.059 0.254 0.000 1.129 114 L HN 0.272 nan 8.230 nan 0.000 0.448 115 M N 5.403 125.151 119.600 0.248 0.000 2.205 115 M HA 0.404 4.884 4.480 0.000 0.000 0.344 115 M C -1.311 175.196 176.300 0.345 0.000 1.085 115 M CA -0.201 55.223 55.300 0.207 0.000 1.001 115 M CB 1.062 33.697 32.600 0.058 0.000 1.626 115 M HN 0.735 nan 8.290 nan 0.000 0.442 116 W N 2.132 123.444 121.300 0.021 0.000 3.047 116 W HA 0.759 5.419 4.660 0.000 0.000 0.341 116 W C -2.300 174.232 176.519 0.022 0.000 1.225 116 W CA -1.139 56.220 57.345 0.022 0.000 1.150 116 W CB 0.471 29.945 29.460 0.022 0.000 1.470 116 W HN 0.172 nan 8.180 nan 0.000 0.578 117 V N 2.909 122.884 119.914 0.103 0.000 2.348 117 V HA 0.066 4.186 4.120 0.000 0.000 0.270 117 V C 0.811 176.954 176.094 0.081 0.000 1.037 117 V CA -0.023 62.273 62.300 -0.007 0.000 0.872 117 V CB 0.788 32.645 31.823 0.057 0.000 1.002 117 V HN 0.816 nan 8.190 nan 0.000 0.464 118 E N 4.212 124.358 120.200 -0.090 0.000 2.152 118 E HA -0.013 4.337 4.350 0.000 0.000 0.192 118 E C 0.403 177.072 176.600 0.116 0.000 0.983 118 E CA 1.238 57.697 56.400 0.099 0.000 0.818 118 E CB 0.351 30.045 29.700 -0.010 0.000 0.758 118 E HN 0.818 nan 8.360 nan 0.000 0.467 119 E N -0.964 119.275 120.200 0.065 0.000 2.363 119 E HA 0.412 4.762 4.350 0.000 0.000 0.281 119 E C -1.237 175.414 176.600 0.084 0.000 0.953 119 E CA -0.413 56.034 56.400 0.078 0.000 0.778 119 E CB 1.888 31.627 29.700 0.064 0.000 1.220 119 E HN -0.015 nan 8.360 nan 0.000 0.431 120 I N 1.921 122.561 120.570 0.117 0.000 2.498 120 I HA 0.527 4.697 4.170 0.000 0.000 0.290 120 I C -0.638 175.642 176.117 0.271 0.000 1.032 120 I CA -0.568 60.837 61.300 0.175 0.000 1.073 120 I CB 1.987 40.064 38.000 0.128 0.000 1.251 120 I HN 0.230 nan 8.210 nan 0.000 0.426 121 R N 4.705 125.413 120.500 0.346 0.000 2.510 121 R HA 0.390 4.731 4.340 0.000 0.000 0.287 121 R C -0.963 175.332 176.300 -0.008 0.000 1.084 121 R CA -0.735 55.470 56.100 0.174 0.000 0.934 121 R CB 1.826 32.177 30.300 0.086 0.000 1.201 121 R HN 0.569 nan 8.270 nan 0.000 0.431 122 R N 3.102 123.381 120.500 -0.368 0.000 2.389 122 R HA 0.321 4.662 4.340 0.000 0.000 0.295 122 R C -0.462 175.595 176.300 -0.404 0.000 1.075 122 R CA -0.206 55.398 56.100 -0.827 0.000 1.005 122 R CB 0.926 30.653 30.300 -0.954 0.000 0.987 122 R HN 0.323 nan 8.270 nan 0.000 0.452 123 V N 0.000 119.694 119.914 -0.366 0.000 2.409 123 V HA 0.000 4.120 4.120 0.000 0.000 0.244 123 V CA 0.000 62.178 62.300 -0.204 0.000 1.235 123 V CB 0.000 31.748 31.823 -0.125 0.000 1.184 123 V HN 0.000 nan 8.190 nan 0.000 0.556