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 3e1m_1_I DATA FIRST_RESID 1 DATA SEQUENCE MKGDTKVINY LNKLLGNELV AINQYFLHAR MFKNWGLKRL NDVEYHESID DATA SEQUENCE EMKHADRYIE RILFLEGLPN LQDLGKLNIG EDVEEMLRSD LALELDGAKN DATA SEQUENCE LREAIGYADS VHDYVSRDMM IEILRDEEGH IDWLETELDL IQKMGLQNYL DATA SEQUENCE QAQIREEG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.097 176.300 -0.338 0.000 1.140 1 M CA 0.000 55.077 55.300 -0.372 0.000 0.988 1 M CB 0.000 32.346 32.600 -0.424 0.000 1.302 2 K N 2.616 122.911 120.400 -0.176 0.000 2.402 2 K HA 0.351 4.671 4.320 -0.000 0.000 0.285 2 K C 0.249 176.783 176.600 -0.109 0.000 1.054 2 K CA 0.436 56.648 56.287 -0.125 0.000 1.001 2 K CB 0.757 33.215 32.500 -0.070 0.000 0.946 2 K HN 0.805 nan 8.250 nan 0.000 0.473 3 G N 2.090 110.829 108.800 -0.102 0.000 2.537 3 G HA2 0.012 3.972 3.960 -0.000 0.000 0.297 3 G HA3 0.012 3.972 3.960 -0.000 0.000 0.297 3 G C -0.736 174.158 174.900 -0.009 0.000 1.310 3 G CA -0.457 44.612 45.100 -0.053 0.000 1.027 3 G HN 0.685 nan 8.290 nan 0.000 0.505 4 D N -0.880 119.537 120.400 0.028 0.000 2.308 4 D HA 0.109 4.749 4.640 -0.000 0.000 0.251 4 D C 1.373 177.714 176.300 0.069 0.000 1.127 4 D CA -0.168 53.868 54.000 0.060 0.000 0.876 4 D CB 1.236 42.096 40.800 0.099 0.000 1.176 4 D HN 0.168 nan 8.370 nan 0.000 0.446 5 T N 3.789 118.370 114.554 0.044 0.000 2.665 5 T HA -0.212 4.138 4.350 -0.000 0.000 0.268 5 T C 1.763 176.462 174.700 -0.001 0.000 1.035 5 T CA 1.339 63.446 62.100 0.012 0.000 1.151 5 T CB -0.015 68.848 68.868 -0.009 0.000 0.862 5 T HN 0.490 nan 8.240 nan 0.000 0.438 6 K N 0.571 120.976 120.400 0.009 0.000 2.148 6 K HA -0.041 4.279 4.320 -0.000 0.000 0.204 6 K C 2.160 178.776 176.600 0.026 0.000 1.050 6 K CA 0.641 56.859 56.287 -0.114 0.000 0.942 6 K CB -0.203 32.118 32.500 -0.298 0.000 0.724 6 K HN 0.138 nan 8.250 nan 0.000 0.446 7 V N 1.509 121.572 119.914 0.247 0.000 2.295 7 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 7 V C 2.181 178.380 176.094 0.174 0.000 1.049 7 V CA 1.825 64.304 62.300 0.297 0.000 1.024 7 V CB -0.350 31.618 31.823 0.241 0.000 0.648 7 V HN 0.329 nan 8.190 nan 0.000 0.447 8 I N 0.278 120.904 120.570 0.092 0.000 2.264 8 I HA -0.255 3.915 4.170 -0.000 0.000 0.248 8 I C 2.473 178.596 176.117 0.010 0.000 1.111 8 I CA 1.453 62.783 61.300 0.050 0.000 1.382 8 I CB -0.558 37.455 38.000 0.022 0.000 1.060 8 I HN 0.373 nan 8.210 nan 0.000 0.418 9 N N 0.232 118.907 118.700 -0.041 0.000 2.084 9 N HA -0.211 4.529 4.740 -0.000 0.000 0.190 9 N C 1.928 177.358 175.510 -0.132 0.000 1.030 9 N CA 1.616 54.590 53.050 -0.127 0.000 0.849 9 N CB -0.285 38.059 38.487 -0.238 0.000 1.012 9 N HN 0.292 nan 8.380 nan 0.000 0.423 10 Y N 1.111 121.355 120.300 -0.092 0.000 2.145 10 Y HA -0.111 4.439 4.550 -0.000 0.000 0.286 10 Y C 2.206 178.027 175.900 -0.131 0.000 1.145 10 Y CA 0.641 58.683 58.100 -0.098 0.000 1.148 10 Y CB -0.656 37.769 38.460 -0.059 0.000 0.981 10 Y HN -0.019 nan 8.280 nan 0.000 0.507 11 L N 0.335 121.606 121.223 0.080 0.000 2.043 11 L HA -0.278 4.062 4.340 -0.000 0.000 0.212 11 L C 2.099 178.856 176.870 -0.188 0.000 1.075 11 L CA 1.648 56.449 54.840 -0.065 0.000 0.752 11 L CB -1.278 40.830 42.059 0.082 0.000 0.891 11 L HN 0.278 nan 8.230 nan 0.000 0.432 12 N N -0.418 118.229 118.700 -0.088 0.000 2.188 12 N HA -0.208 4.532 4.740 -0.000 0.000 0.184 12 N C 1.900 177.339 175.510 -0.119 0.000 1.018 12 N CA 1.146 54.142 53.050 -0.090 0.000 0.858 12 N CB -0.023 38.430 38.487 -0.056 0.000 0.989 12 N HN 0.402 nan 8.380 nan 0.000 0.426 13 K N 1.100 121.436 120.400 -0.107 0.000 2.057 13 K HA -0.029 4.291 4.320 -0.000 0.000 0.207 13 K C 2.119 178.649 176.600 -0.117 0.000 1.049 13 K CA 0.764 56.998 56.287 -0.087 0.000 0.931 13 K CB -0.104 32.364 32.500 -0.053 0.000 0.714 13 K HN 0.060 nan 8.250 nan 0.000 0.440 14 L N 0.880 121.976 121.223 -0.213 0.000 2.046 14 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 14 L C 2.520 179.145 176.870 -0.408 0.000 1.077 14 L CA 0.625 55.256 54.840 -0.348 0.000 0.747 14 L CB -0.606 41.098 42.059 -0.590 0.000 0.896 14 L HN 0.282 nan 8.230 nan 0.000 0.432 15 L N 0.556 121.469 121.223 -0.516 0.000 2.043 15 L HA -0.137 4.203 4.340 -0.000 0.000 0.212 15 L C 2.311 179.160 176.870 -0.036 0.000 1.075 15 L CA 2.239 56.980 54.840 -0.166 0.000 0.752 15 L CB -1.203 40.812 42.059 -0.075 0.000 0.891 15 L HN 0.155 nan 8.230 nan 0.000 0.432 16 G N -0.759 108.003 108.800 -0.064 0.000 2.418 16 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.217 16 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.217 16 G C 1.438 176.336 174.900 -0.003 0.000 1.158 16 G CA 0.819 45.903 45.100 -0.027 0.000 0.771 16 G HN 0.488 nan 8.290 nan 0.000 0.545 17 N N 0.835 119.533 118.700 -0.003 0.000 2.120 17 N HA -0.076 4.664 4.740 -0.000 0.000 0.188 17 N C 2.139 177.697 175.510 0.079 0.000 1.024 17 N CA 1.062 54.133 53.050 0.034 0.000 0.852 17 N CB -0.266 38.248 38.487 0.045 0.000 1.003 17 N HN 0.254 nan 8.380 nan 0.000 0.424 18 E N 1.286 121.556 120.200 0.117 0.000 2.085 18 E HA -0.116 4.234 4.350 -0.000 0.000 0.194 18 E C 2.028 178.701 176.600 0.121 0.000 0.994 18 E CA 0.616 57.125 56.400 0.183 0.000 0.801 18 E CB -0.371 29.490 29.700 0.269 0.000 0.743 18 E HN 0.478 nan 8.360 nan 0.000 0.453 19 L N -0.555 120.714 121.223 0.077 0.000 2.492 19 L HA 0.132 4.472 4.340 -0.000 0.000 0.223 19 L C 2.313 179.198 176.870 0.024 0.000 1.132 19 L CA 0.706 55.574 54.840 0.046 0.000 0.850 19 L CB -0.934 41.142 42.059 0.029 0.000 0.966 19 L HN -0.049 nan 8.230 nan 0.000 0.454 20 V N 1.185 121.111 119.914 0.021 0.000 2.379 20 V HA -0.108 4.012 4.120 -0.000 0.000 0.245 20 V C 2.857 178.946 176.094 -0.008 0.000 1.044 20 V CA 1.744 64.042 62.300 -0.004 0.000 1.036 20 V CB -0.482 31.331 31.823 -0.016 0.000 0.664 20 V HN 0.432 nan 8.190 nan 0.000 0.453 21 A N 0.498 123.337 122.820 0.031 0.000 1.908 21 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 21 A C 2.202 179.877 177.584 0.152 0.000 1.181 21 A CA 2.339 54.407 52.037 0.051 0.000 0.627 21 A CB -0.794 18.316 19.000 0.183 0.000 0.818 21 A HN 0.647 nan 8.150 nan 0.000 0.445 22 I N -0.048 120.603 120.570 0.135 0.000 2.151 22 I HA -0.355 3.815 4.170 -0.000 0.000 0.243 22 I C 2.316 178.500 176.117 0.113 0.000 1.080 22 I CA 1.977 63.346 61.300 0.114 0.000 1.339 22 I CB -0.610 37.410 38.000 0.035 0.000 1.039 22 I HN 0.489 nan 8.210 nan 0.000 0.409 23 N N -0.082 118.644 118.700 0.043 0.000 2.171 23 N HA -0.229 4.510 4.740 -0.000 0.000 0.184 23 N C 1.903 177.416 175.510 0.004 0.000 1.021 23 N CA 0.761 53.827 53.050 0.027 0.000 0.854 23 N CB -0.073 38.402 38.487 -0.019 0.000 0.994 23 N HN 0.414 nan 8.380 nan 0.000 0.426 24 Q N 0.128 119.872 119.800 -0.094 0.000 2.079 24 Q HA -0.159 4.181 4.340 -0.000 0.000 0.200 24 Q C 1.402 177.214 176.000 -0.312 0.000 0.974 24 Q CA 1.271 56.890 55.803 -0.306 0.000 0.840 24 Q CB -0.022 28.499 28.738 -0.361 0.000 0.898 24 Q HN 0.374 nan 8.270 nan 0.000 0.430 25 Y N -0.573 119.677 120.300 -0.083 0.000 2.242 25 Y HA -0.170 4.380 4.550 -0.000 0.000 0.291 25 Y C 1.849 177.775 175.900 0.044 0.000 1.137 25 Y CA 1.143 59.248 58.100 0.008 0.000 1.181 25 Y CB -0.399 38.065 38.460 0.007 0.000 0.989 25 Y HN 0.230 nan 8.280 nan 0.000 0.527 26 F N -0.642 119.371 119.950 0.104 0.000 2.113 26 F HA -0.185 4.342 4.527 -0.000 0.000 0.297 26 F C 2.337 178.157 175.800 0.033 0.000 1.103 26 F CA 1.110 59.156 58.000 0.076 0.000 1.248 26 F CB -0.473 38.550 39.000 0.038 0.000 0.999 26 F HN -0.036 nan 8.300 nan 0.000 0.475 27 L N -0.412 120.898 121.223 0.145 0.000 1.989 27 L HA -0.314 4.026 4.340 -0.000 0.000 0.211 27 L C 2.447 179.256 176.870 -0.102 0.000 1.071 27 L CA 2.055 56.896 54.840 0.001 0.000 0.749 27 L CB -0.813 41.218 42.059 -0.047 0.000 0.890 27 L HN 0.264 nan 8.230 nan 0.000 0.431 28 H N -0.913 118.055 119.070 -0.169 0.000 2.319 28 H HA -0.224 4.332 4.556 -0.000 0.000 0.297 28 H C 2.258 177.290 175.328 -0.493 0.000 1.097 28 H CA 1.021 56.837 56.048 -0.387 0.000 1.285 28 H CB 0.012 29.659 29.762 -0.191 0.000 1.368 28 H HN 0.551 nan 8.280 nan 0.000 0.495 29 A N 1.271 124.070 122.820 -0.034 0.000 1.883 29 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 29 A C 2.235 179.750 177.584 -0.114 0.000 1.186 29 A CA 1.500 53.553 52.037 0.027 0.000 0.624 29 A CB -0.204 18.767 19.000 -0.049 0.000 0.822 29 A HN 0.287 nan 8.150 nan 0.000 0.444 30 R N -1.178 119.166 120.500 -0.260 0.000 2.240 30 R HA 0.169 4.509 4.340 -0.000 0.000 0.203 30 R C 1.942 178.068 176.300 -0.291 0.000 1.011 30 R CA 0.726 56.679 56.100 -0.245 0.000 1.007 30 R CB -0.460 29.705 30.300 -0.225 0.000 0.911 30 R HN 0.619 nan 8.270 nan 0.000 0.468 31 M N -0.437 118.900 119.600 -0.438 0.000 2.123 31 M HA -0.042 4.438 4.480 -0.000 0.000 0.263 31 M C 1.817 177.626 176.300 -0.817 0.000 1.069 31 M CA 1.808 56.644 55.300 -0.772 0.000 1.133 31 M CB -0.323 31.734 32.600 -0.904 0.000 1.356 31 M HN 0.008 nan 8.290 nan 0.000 0.415 32 F N 0.571 120.312 119.950 -0.349 0.000 2.126 32 F HA -0.303 4.224 4.527 -0.000 0.000 0.299 32 F C 2.577 178.352 175.800 -0.043 0.000 1.096 32 F CA 1.266 59.228 58.000 -0.064 0.000 1.255 32 F CB -0.423 38.614 39.000 0.061 0.000 0.997 32 F HN 0.139 nan 8.300 nan 0.000 0.479 33 K N 1.023 121.469 120.400 0.077 0.000 2.057 33 K HA -0.238 4.082 4.320 -0.000 0.000 0.207 33 K C 1.978 178.581 176.600 0.005 0.000 1.049 33 K CA 1.683 57.985 56.287 0.025 0.000 0.931 33 K CB -0.440 32.030 32.500 -0.050 0.000 0.714 33 K HN 0.125 nan 8.250 nan 0.000 0.440 34 N N -0.102 118.543 118.700 -0.092 0.000 2.069 34 N HA -0.179 4.561 4.740 -0.000 0.000 0.191 34 N C 1.124 176.688 175.510 0.090 0.000 1.031 34 N CA 1.398 54.405 53.050 -0.073 0.000 0.852 34 N CB -0.145 38.216 38.487 -0.210 0.000 1.018 34 N HN 0.390 nan 8.380 nan 0.000 0.423 35 W N 0.482 121.829 121.300 0.078 0.000 2.961 35 W HA 0.195 4.855 4.660 -0.000 0.000 0.240 35 W C 1.545 178.104 176.519 0.067 0.000 1.305 35 W CA 1.016 58.410 57.345 0.081 0.000 1.465 35 W CB -1.189 28.347 29.460 0.126 0.000 1.135 35 W HN 0.364 nan 8.180 nan 0.000 0.688 36 G N -0.063 108.886 108.800 0.248 0.000 2.143 36 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.249 36 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.249 36 G C 0.037 175.014 174.900 0.129 0.000 0.981 36 G CA -0.193 44.995 45.100 0.147 0.000 0.665 36 G HN 0.044 nan 8.290 nan 0.000 0.528 37 L N 0.865 122.200 121.223 0.186 0.000 2.437 37 L HA 0.390 4.730 4.340 -0.000 0.000 0.243 37 L C 1.785 178.693 176.870 0.063 0.000 1.346 37 L CA 0.392 55.298 54.840 0.110 0.000 1.233 37 L CB 0.119 42.271 42.059 0.155 0.000 1.436 37 L HN 0.240 nan 8.230 nan 0.000 0.416 38 K N 0.273 120.695 120.400 0.038 0.000 2.127 38 K HA -0.193 4.126 4.320 -0.000 0.000 0.208 38 K C 2.224 178.825 176.600 0.003 0.000 1.047 38 K CA 1.363 57.661 56.287 0.018 0.000 0.927 38 K CB 0.042 32.543 32.500 0.001 0.000 0.716 38 K HN 0.258 nan 8.250 nan 0.000 0.450 39 R N -0.115 120.374 120.500 -0.017 0.000 2.119 39 R HA -0.037 4.303 4.340 -0.000 0.000 0.222 39 R C 1.700 177.999 176.300 -0.002 0.000 1.088 39 R CA 0.819 56.907 56.100 -0.020 0.000 0.984 39 R CB -0.111 30.165 30.300 -0.041 0.000 0.884 39 R HN 0.156 nan 8.270 nan 0.000 0.447 40 L N 1.231 122.430 121.223 -0.041 0.000 2.179 40 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 40 L C 2.024 178.960 176.870 0.111 0.000 1.096 40 L CA 1.547 56.342 54.840 -0.075 0.000 0.779 40 L CB -1.140 40.550 42.059 -0.616 0.000 0.922 40 L HN 0.223 nan 8.230 nan 0.000 0.443 41 N N -0.380 118.410 118.700 0.150 0.000 2.084 41 N HA -0.207 4.533 4.740 -0.000 0.000 0.190 41 N C 1.477 177.043 175.510 0.093 0.000 1.030 41 N CA 1.666 54.818 53.050 0.170 0.000 0.849 41 N CB -0.018 38.521 38.487 0.086 0.000 1.012 41 N HN 0.195 nan 8.380 nan 0.000 0.423 42 D N -0.278 120.143 120.400 0.036 0.000 2.104 42 D HA -0.130 4.509 4.640 -0.000 0.000 0.194 42 D C 2.012 178.332 176.300 0.034 0.000 0.994 42 D CA 0.975 54.992 54.000 0.029 0.000 0.830 42 D CB -0.545 40.246 40.800 -0.014 0.000 0.959 42 D HN 0.157 nan 8.370 nan 0.000 0.452 43 V N 0.373 120.255 119.914 -0.052 0.000 2.379 43 V HA -0.187 3.933 4.120 -0.000 0.000 0.245 43 V C 2.375 178.324 176.094 -0.242 0.000 1.044 43 V CA 1.609 63.761 62.300 -0.246 0.000 1.036 43 V CB -0.228 31.294 31.823 -0.501 0.000 0.664 43 V HN 0.084 nan 8.190 nan 0.000 0.453 44 E N -0.819 119.343 120.200 -0.063 0.000 2.107 44 E HA -0.233 4.117 4.350 -0.000 0.000 0.191 44 E C 2.029 178.616 176.600 -0.021 0.000 0.982 44 E CA 1.274 57.691 56.400 0.030 0.000 0.809 44 E CB -0.363 29.573 29.700 0.393 0.000 0.756 44 E HN 0.674 nan 8.360 nan 0.000 0.459 45 Y N 0.111 120.361 120.300 -0.082 0.000 2.128 45 Y HA -0.284 4.266 4.550 -0.000 0.000 0.284 45 Y C 2.290 178.134 175.900 -0.094 0.000 1.154 45 Y CA 2.512 60.547 58.100 -0.108 0.000 1.149 45 Y CB -0.667 37.727 38.460 -0.110 0.000 0.976 45 Y HN 0.323 nan 8.280 nan 0.000 0.505 46 H N -0.204 118.768 119.070 -0.164 0.000 2.421 46 H HA -0.111 4.445 4.556 -0.000 0.000 0.298 46 H C 1.865 176.953 175.328 -0.399 0.000 1.087 46 H CA 2.187 58.077 56.048 -0.263 0.000 1.330 46 H CB -0.096 29.564 29.762 -0.170 0.000 1.388 46 H HN 0.525 nan 8.280 nan 0.000 0.526 47 E N -0.483 119.377 120.200 -0.566 0.000 2.152 47 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 47 E C 2.318 178.426 176.600 -0.820 0.000 0.983 47 E CA 0.692 56.557 56.400 -0.892 0.000 0.818 47 E CB -0.030 28.907 29.700 -1.272 0.000 0.758 47 E HN 0.370 nan 8.360 nan 0.000 0.467 48 S N 0.748 116.105 115.700 -0.571 0.000 2.365 48 S HA -0.155 4.314 4.470 -0.000 0.000 0.225 48 S C 1.949 176.361 174.600 -0.314 0.000 1.039 48 S CA 0.871 58.913 58.200 -0.263 0.000 1.033 48 S CB -0.057 63.128 63.200 -0.024 0.000 0.887 48 S HN 0.129 nan 8.310 nan 0.000 0.447 49 I N 1.923 122.209 120.570 -0.473 0.000 2.226 49 I HA -0.126 4.044 4.170 -0.000 0.000 0.245 49 I C 2.083 177.964 176.117 -0.393 0.000 1.100 49 I CA 1.361 62.413 61.300 -0.413 0.000 1.374 49 I CB -1.748 35.985 38.000 -0.444 0.000 1.057 49 I HN 0.244 nan 8.210 nan 0.000 0.413 50 D N 0.776 120.864 120.400 -0.520 0.000 2.104 50 D HA -0.193 4.447 4.640 -0.000 0.000 0.194 50 D C 2.126 178.093 176.300 -0.557 0.000 0.994 50 D CA 1.150 54.843 54.000 -0.511 0.000 0.830 50 D CB -0.059 40.492 40.800 -0.414 0.000 0.959 50 D HN 0.173 nan 8.370 nan 0.000 0.452 51 E N -0.262 119.727 120.200 -0.352 0.000 2.118 51 E HA -0.130 4.220 4.350 -0.000 0.000 0.195 51 E C 2.180 178.738 176.600 -0.070 0.000 0.992 51 E CA 0.607 56.935 56.400 -0.121 0.000 0.804 51 E CB -0.282 29.439 29.700 0.035 0.000 0.741 51 E HN 0.426 nan 8.360 nan 0.000 0.458 52 M N 0.170 119.695 119.600 -0.125 0.000 2.117 52 M HA -0.155 4.325 4.480 -0.000 0.000 0.262 52 M C 1.993 178.251 176.300 -0.070 0.000 1.065 52 M CA 1.404 56.657 55.300 -0.079 0.000 1.114 52 M CB -0.172 32.362 32.600 -0.109 0.000 1.361 52 M HN -0.032 nan 8.290 nan 0.000 0.408 53 K N -0.585 119.729 120.400 -0.144 0.000 2.057 53 K HA -0.171 4.149 4.320 -0.000 0.000 0.207 53 K C 1.689 178.278 176.600 -0.019 0.000 1.049 53 K CA 1.529 57.753 56.287 -0.105 0.000 0.931 53 K CB -0.534 31.874 32.500 -0.153 0.000 0.714 53 K HN 0.587 nan 8.250 nan 0.000 0.440 54 H N 0.403 119.436 119.070 -0.061 0.000 2.290 54 H HA -0.111 4.445 4.556 -0.000 0.000 0.298 54 H C 2.311 177.590 175.328 -0.082 0.000 1.087 54 H CA 0.824 56.807 56.048 -0.108 0.000 1.291 54 H CB -0.023 29.743 29.762 0.006 0.000 1.369 54 H HN 0.288 nan 8.280 nan 0.000 0.492 55 A N 1.045 123.987 122.820 0.204 0.000 1.883 55 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 55 A C 2.060 179.726 177.584 0.136 0.000 1.186 55 A CA 2.050 54.221 52.037 0.224 0.000 0.624 55 A CB -0.570 18.517 19.000 0.146 0.000 0.822 55 A HN 0.415 nan 8.150 nan 0.000 0.444 56 D N -0.635 119.800 120.400 0.058 0.000 2.116 56 D HA -0.176 4.464 4.640 -0.000 0.000 0.193 56 D C 2.170 178.482 176.300 0.019 0.000 0.998 56 D CA 1.505 55.524 54.000 0.031 0.000 0.836 56 D CB -0.229 40.572 40.800 0.001 0.000 0.951 56 D HN 0.466 nan 8.370 nan 0.000 0.449 57 R N -1.208 119.269 120.500 -0.038 0.000 2.083 57 R HA -0.173 4.167 4.340 -0.000 0.000 0.237 57 R C 2.517 178.781 176.300 -0.060 0.000 1.137 57 R CA 1.409 57.450 56.100 -0.099 0.000 0.951 57 R CB -0.501 29.680 30.300 -0.198 0.000 0.851 57 R HN 0.322 nan 8.270 nan 0.000 0.434 58 Y N 0.809 121.144 120.300 0.059 0.000 2.128 58 Y HA -0.209 4.341 4.550 -0.000 0.000 0.284 58 Y C 2.203 178.138 175.900 0.058 0.000 1.154 58 Y CA 1.105 59.239 58.100 0.058 0.000 1.149 58 Y CB -0.540 37.953 38.460 0.056 0.000 0.976 58 Y HN 0.019 nan 8.280 nan 0.000 0.505 59 I N -0.093 120.601 120.570 0.207 0.000 2.163 59 I HA -0.302 3.868 4.170 -0.000 0.000 0.243 59 I C 2.229 178.414 176.117 0.113 0.000 1.085 59 I CA 1.658 63.038 61.300 0.133 0.000 1.347 59 I CB -0.403 37.653 38.000 0.094 0.000 1.044 59 I HN 0.285 nan 8.210 nan 0.000 0.408 60 E N 0.121 120.379 120.200 0.096 0.000 2.150 60 E HA -0.243 4.107 4.350 -0.000 0.000 0.193 60 E C 2.204 178.888 176.600 0.141 0.000 0.985 60 E CA 0.788 57.242 56.400 0.090 0.000 0.814 60 E CB -0.038 29.691 29.700 0.047 0.000 0.752 60 E HN 0.256 nan 8.360 nan 0.000 0.466 61 R N 1.316 121.906 120.500 0.150 0.000 2.062 61 R HA -0.036 4.304 4.340 -0.000 0.000 0.229 61 R C 2.102 178.532 176.300 0.218 0.000 1.128 61 R CA 1.018 57.244 56.100 0.209 0.000 0.960 61 R CB -0.461 29.947 30.300 0.180 0.000 0.855 61 R HN 0.095 nan 8.270 nan 0.000 0.432 62 I N 0.305 120.977 120.570 0.169 0.000 2.163 62 I HA -0.292 3.877 4.170 -0.000 0.000 0.243 62 I C 1.712 177.883 176.117 0.091 0.000 1.085 62 I CA 0.897 62.267 61.300 0.117 0.000 1.347 62 I CB -0.329 37.729 38.000 0.097 0.000 1.044 62 I HN 0.183 nan 8.210 nan 0.000 0.408 63 L N -0.052 121.236 121.223 0.109 0.000 2.046 63 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 63 L C 2.309 179.249 176.870 0.115 0.000 1.077 63 L CA 1.801 56.697 54.840 0.092 0.000 0.747 63 L CB -1.265 40.852 42.059 0.096 0.000 0.896 63 L HN 0.221 nan 8.230 nan 0.000 0.432 64 F N -0.072 119.897 119.950 0.033 0.000 2.186 64 F HA -0.158 4.369 4.527 -0.000 0.000 0.299 64 F C 2.004 177.822 175.800 0.030 0.000 1.090 64 F CA 1.352 59.369 58.000 0.029 0.000 1.307 64 F CB -0.291 38.726 39.000 0.029 0.000 1.019 64 F HN -0.013 nan 8.300 nan 0.000 0.489 65 L N 0.455 121.566 121.223 -0.187 0.000 2.610 65 L HA -0.005 4.335 4.340 -0.000 0.000 0.232 65 L C 0.414 177.179 176.870 -0.175 0.000 1.149 65 L CA 0.812 55.492 54.840 -0.267 0.000 0.872 65 L CB -0.838 41.181 42.059 -0.067 0.000 0.992 65 L HN 0.242 nan 8.230 nan 0.000 0.447 66 E N -0.941 119.187 120.200 -0.120 0.000 2.759 66 E HA -0.151 4.199 4.350 -0.000 0.000 0.280 66 E C 0.603 177.181 176.600 -0.036 0.000 1.009 66 E CA 0.241 56.599 56.400 -0.071 0.000 0.849 66 E CB -1.676 27.967 29.700 -0.095 0.000 1.415 66 E HN 0.612 nan 8.360 nan 0.000 0.412 67 G N -0.136 108.654 108.800 -0.016 0.000 2.552 67 G HA2 0.613 4.573 3.960 -0.000 0.000 0.318 67 G HA3 0.613 4.573 3.960 -0.000 0.000 0.318 67 G C -0.720 174.183 174.900 0.005 0.000 1.240 67 G CA -0.790 44.306 45.100 -0.006 0.000 1.002 67 G HN -0.019 nan 8.290 nan 0.000 0.493 68 L N 1.625 122.849 121.223 0.001 0.000 2.277 68 L HA 0.389 4.729 4.340 -0.000 0.000 0.284 68 L C -2.041 174.834 176.870 0.008 0.000 1.028 68 L CA -2.401 52.441 54.840 0.004 0.000 0.835 68 L CB 0.938 42.994 42.059 -0.004 0.000 1.215 68 L HN 0.214 nan 8.230 nan 0.000 0.425 69 P HA 0.094 nan 4.420 nan 0.000 0.268 69 P C -0.413 176.892 177.300 0.009 0.000 1.204 69 P CA -0.083 63.030 63.100 0.023 0.000 0.768 69 P CB 0.496 32.220 31.700 0.040 0.000 0.842 70 N N 3.241 121.942 118.700 0.000 0.000 2.511 70 N HA 0.177 4.917 4.740 -0.000 0.000 0.249 70 N C -0.456 175.051 175.510 -0.005 0.000 0.971 70 N CA -0.280 52.765 53.050 -0.008 0.000 0.938 70 N CB 0.085 38.560 38.487 -0.019 0.000 1.131 70 N HN 0.097 nan 8.380 nan 0.000 0.505 71 L N 2.394 123.616 121.223 -0.002 0.000 2.728 71 L HA 0.316 4.656 4.340 -0.000 0.000 0.238 71 L C 1.960 178.826 176.870 -0.008 0.000 1.143 71 L CA 0.080 54.919 54.840 -0.002 0.000 0.937 71 L CB 0.161 42.222 42.059 0.003 0.000 1.225 71 L HN 0.484 nan 8.230 nan 0.000 0.507 72 Q N 0.180 119.974 119.800 -0.011 0.000 2.062 72 Q HA 0.012 4.352 4.340 -0.000 0.000 0.196 72 Q C -0.021 175.970 176.000 -0.015 0.000 0.967 72 Q CA 1.065 56.861 55.803 -0.013 0.000 0.832 72 Q CB 0.224 28.954 28.738 -0.014 0.000 0.899 72 Q HN 0.398 nan 8.270 nan 0.000 0.442 73 D N 0.648 121.038 120.400 -0.017 0.000 2.264 73 D HA 0.261 4.901 4.640 -0.000 0.000 0.250 73 D C -0.522 175.767 176.300 -0.017 0.000 1.113 73 D CA -0.250 53.739 54.000 -0.018 0.000 0.871 73 D CB 1.345 42.131 40.800 -0.022 0.000 1.167 73 D HN -0.032 nan 8.370 nan 0.000 0.447 74 L N 1.920 123.133 121.223 -0.017 0.000 2.356 74 L HA 0.493 4.833 4.340 -0.000 0.000 0.277 74 L C 0.607 177.467 176.870 -0.017 0.000 0.996 74 L CA -0.376 54.454 54.840 -0.016 0.000 0.822 74 L CB 1.772 43.821 42.059 -0.017 0.000 1.256 74 L HN 0.422 nan 8.230 nan 0.000 0.413 75 G N 2.714 111.504 108.800 -0.016 0.000 2.683 75 G HA2 0.065 4.025 3.960 -0.000 0.000 0.260 75 G HA3 0.065 4.025 3.960 -0.000 0.000 0.260 75 G C -0.394 174.495 174.900 -0.017 0.000 1.238 75 G CA -0.594 44.496 45.100 -0.016 0.000 0.934 75 G HN 0.609 nan 8.290 nan 0.000 0.534 76 K N -0.050 120.341 120.400 -0.015 0.000 2.412 76 K HA 0.084 4.404 4.320 -0.000 0.000 0.284 76 K C -0.418 176.168 176.600 -0.023 0.000 1.046 76 K CA -0.421 55.856 56.287 -0.015 0.000 0.999 76 K CB 0.357 32.852 32.500 -0.010 0.000 0.941 76 K HN 0.049 nan 8.250 nan 0.000 0.474 77 L N 3.990 125.195 121.223 -0.030 0.000 2.367 77 L HA 0.094 4.433 4.340 -0.000 0.000 0.275 77 L C 0.318 177.170 176.870 -0.031 0.000 1.129 77 L CA 0.304 55.116 54.840 -0.048 0.000 0.839 77 L CB 0.425 42.450 42.059 -0.057 0.000 1.133 77 L HN 0.505 nan 8.230 nan 0.000 0.453 78 N N 3.873 122.556 118.700 -0.029 0.000 2.564 78 N HA 0.343 5.083 4.740 -0.000 0.000 0.248 78 N C -1.151 174.385 175.510 0.044 0.000 0.986 78 N CA -0.348 52.708 53.050 0.009 0.000 0.921 78 N CB 0.487 38.986 38.487 0.020 0.000 1.136 78 N HN 0.328 nan 8.380 nan 0.000 0.509 79 I N 1.927 122.534 120.570 0.062 0.000 2.353 79 I HA 0.481 4.651 4.170 -0.000 0.000 0.293 79 I C 1.267 177.502 176.117 0.197 0.000 0.992 79 I CA -0.301 61.095 61.300 0.159 0.000 1.268 79 I CB 1.583 39.618 38.000 0.058 0.000 1.387 79 I HN 0.543 nan 8.210 nan 0.000 0.478 80 G N 3.810 112.769 108.800 0.265 0.000 2.557 80 G HA2 0.343 4.303 3.960 -0.000 0.000 0.292 80 G HA3 0.343 4.303 3.960 -0.000 0.000 0.292 80 G C 0.287 175.261 174.900 0.124 0.000 1.237 80 G CA -0.210 44.960 45.100 0.117 0.000 0.978 80 G HN 0.690 nan 8.290 nan 0.000 0.498 81 E N -1.270 119.003 120.200 0.122 0.000 2.447 81 E HA 0.136 4.486 4.350 -0.000 0.000 0.204 81 E C -0.469 176.268 176.600 0.228 0.000 0.977 81 E CA 0.302 56.804 56.400 0.171 0.000 0.950 81 E CB 0.545 30.313 29.700 0.113 0.000 0.975 81 E HN 0.717 nan 8.360 nan 0.000 0.496 82 D N -2.222 118.274 120.400 0.160 0.000 2.581 82 D HA 0.163 4.803 4.640 -0.000 0.000 0.232 82 D C 0.839 177.251 176.300 0.187 0.000 1.143 82 D CA -0.800 53.265 54.000 0.109 0.000 0.881 82 D CB 1.429 42.224 40.800 -0.009 0.000 1.500 82 D HN -0.290 nan 8.370 nan 0.000 0.458 83 V N 0.295 120.362 119.914 0.255 0.000 2.233 83 V HA -0.344 3.775 4.120 -0.000 0.000 0.252 83 V C 2.325 178.520 176.094 0.169 0.000 1.063 83 V CA 2.503 65.022 62.300 0.366 0.000 1.032 83 V CB -0.819 31.181 31.823 0.296 0.000 0.645 83 V HN 0.784 nan 8.190 nan 0.000 0.446 84 E N -0.282 119.945 120.200 0.044 0.000 2.023 84 E HA -0.310 4.040 4.350 -0.000 0.000 0.196 84 E C 2.366 178.972 176.600 0.009 0.000 1.003 84 E CA 1.793 58.181 56.400 -0.021 0.000 0.809 84 E CB -0.205 29.458 29.700 -0.062 0.000 0.755 84 E HN 0.715 nan 8.360 nan 0.000 0.449 85 E N 0.027 120.240 120.200 0.021 0.000 2.097 85 E HA -0.249 4.101 4.350 -0.000 0.000 0.196 85 E C 2.277 178.893 176.600 0.026 0.000 1.000 85 E CA 2.087 58.503 56.400 0.026 0.000 0.804 85 E CB -0.129 29.593 29.700 0.036 0.000 0.740 85 E HN 0.409 nan 8.360 nan 0.000 0.454 86 M N -0.754 118.844 119.600 -0.003 0.000 2.156 86 M HA -0.085 4.395 4.480 -0.000 0.000 0.264 86 M C 1.977 178.252 176.300 -0.040 0.000 1.067 86 M CA 0.910 56.105 55.300 -0.175 0.000 1.131 86 M CB -0.387 31.797 32.600 -0.694 0.000 1.368 86 M HN 0.055 nan 8.290 nan 0.000 0.416 87 L N 1.024 122.294 121.223 0.077 0.000 2.042 87 L HA -0.065 4.275 4.340 -0.000 0.000 0.210 87 L C 2.793 179.716 176.870 0.088 0.000 1.076 87 L CA 1.821 56.739 54.840 0.130 0.000 0.749 87 L CB -1.331 40.769 42.059 0.069 0.000 0.893 87 L HN 0.386 nan 8.230 nan 0.000 0.432 88 R N -1.391 119.136 120.500 0.044 0.000 2.120 88 R HA -0.145 4.195 4.340 -0.000 0.000 0.234 88 R C 2.590 178.922 176.300 0.053 0.000 1.123 88 R CA 1.365 57.486 56.100 0.034 0.000 0.975 88 R CB -0.148 30.159 30.300 0.013 0.000 0.866 88 R HN 0.306 nan 8.270 nan 0.000 0.446 89 S N 0.361 116.104 115.700 0.071 0.000 2.368 89 S HA -0.131 4.338 4.470 -0.000 0.000 0.224 89 S C 1.237 175.876 174.600 0.065 0.000 1.029 89 S CA 1.464 59.712 58.200 0.080 0.000 0.988 89 S CB -0.144 63.132 63.200 0.126 0.000 0.838 89 S HN 0.306 nan 8.310 nan 0.000 0.462 90 D N 1.204 121.657 120.400 0.088 0.000 2.117 90 D HA -0.085 4.555 4.640 -0.000 0.000 0.197 90 D C 1.927 178.267 176.300 0.067 0.000 0.987 90 D CA 0.897 54.898 54.000 0.002 0.000 0.829 90 D CB -0.569 40.264 40.800 0.055 0.000 0.961 90 D HN 0.367 nan 8.370 nan 0.000 0.460 91 L N 1.217 122.506 121.223 0.110 0.000 2.012 91 L HA -0.111 4.229 4.340 -0.000 0.000 0.210 91 L C 2.155 179.075 176.870 0.083 0.000 1.073 91 L CA 2.004 56.912 54.840 0.113 0.000 0.748 91 L CB -0.881 41.230 42.059 0.088 0.000 0.891 91 L HN -0.020 nan 8.230 nan 0.000 0.431 92 A N -0.878 121.977 122.820 0.058 0.000 1.972 92 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 92 A C 2.247 179.858 177.584 0.045 0.000 1.169 92 A CA 1.911 53.975 52.037 0.046 0.000 0.635 92 A CB -0.927 18.093 19.000 0.034 0.000 0.810 92 A HN 0.519 nan 8.150 nan 0.000 0.446 93 L N -0.443 120.803 121.223 0.037 0.000 2.072 93 L HA -0.067 4.273 4.340 -0.000 0.000 0.205 93 L C 2.235 179.146 176.870 0.068 0.000 1.079 93 L CA 1.900 56.757 54.840 0.028 0.000 0.752 93 L CB -0.452 41.594 42.059 -0.022 0.000 0.906 93 L HN 0.333 nan 8.230 nan 0.000 0.436 94 E N -0.319 119.945 120.200 0.105 0.000 2.051 94 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 94 E C 2.211 178.887 176.600 0.127 0.000 0.991 94 E CA 1.167 57.667 56.400 0.167 0.000 0.799 94 E CB -0.428 29.414 29.700 0.237 0.000 0.748 94 E HN 0.311 nan 8.360 nan 0.000 0.449 95 L N 1.848 123.131 121.223 0.100 0.000 2.042 95 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 95 L C 1.933 178.840 176.870 0.062 0.000 1.076 95 L CA 1.699 56.584 54.840 0.076 0.000 0.749 95 L CB -0.988 41.108 42.059 0.062 0.000 0.893 95 L HN 0.027 nan 8.230 nan 0.000 0.432 96 D N -0.836 119.597 120.400 0.056 0.000 2.117 96 D HA -0.123 4.516 4.640 -0.000 0.000 0.197 96 D C 2.143 178.474 176.300 0.052 0.000 0.987 96 D CA 1.372 55.399 54.000 0.046 0.000 0.829 96 D CB -0.317 40.505 40.800 0.036 0.000 0.961 96 D HN 0.376 nan 8.370 nan 0.000 0.460 97 G N 0.683 109.523 108.800 0.067 0.000 2.442 97 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.219 97 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.219 97 G C 1.702 176.643 174.900 0.068 0.000 1.141 97 G CA 1.248 46.393 45.100 0.076 0.000 0.763 97 G HN 0.395 nan 8.290 nan 0.000 0.554 98 A N 0.789 123.652 122.820 0.071 0.000 1.898 98 A HA 0.020 4.340 4.320 -0.000 0.000 0.216 98 A C 2.285 179.891 177.584 0.037 0.000 1.181 98 A CA 1.927 53.997 52.037 0.055 0.000 0.620 98 A CB -0.359 18.677 19.000 0.060 0.000 0.819 98 A HN 0.373 nan 8.150 nan 0.000 0.442 99 K N -0.082 120.341 120.400 0.038 0.000 2.020 99 K HA -0.224 4.096 4.320 -0.000 0.000 0.212 99 K C 1.826 178.441 176.600 0.025 0.000 1.050 99 K CA 2.014 58.319 56.287 0.030 0.000 0.929 99 K CB -0.429 32.091 32.500 0.032 0.000 0.714 99 K HN 0.653 nan 8.250 nan 0.000 0.443 100 N N 0.713 119.433 118.700 0.033 0.000 2.166 100 N HA -0.146 4.594 4.740 -0.000 0.000 0.186 100 N C 1.918 177.425 175.510 -0.004 0.000 1.019 100 N CA 0.663 53.735 53.050 0.037 0.000 0.856 100 N CB -0.090 38.427 38.487 0.050 0.000 0.993 100 N HN 0.060 nan 8.380 nan 0.000 0.426 101 L N 1.104 122.327 121.223 0.001 0.000 2.017 101 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 101 L C 2.455 179.297 176.870 -0.047 0.000 1.073 101 L CA 1.147 55.978 54.840 -0.015 0.000 0.745 101 L CB -0.198 41.870 42.059 0.014 0.000 0.894 101 L HN 0.159 nan 8.230 nan 0.000 0.432 102 R N -0.430 120.054 120.500 -0.026 0.000 2.091 102 R HA -0.244 4.096 4.340 -0.000 0.000 0.238 102 R C 2.149 178.413 176.300 -0.060 0.000 1.136 102 R CA 1.788 57.870 56.100 -0.029 0.000 0.959 102 R CB -0.506 29.790 30.300 -0.007 0.000 0.856 102 R HN 0.469 nan 8.270 nan 0.000 0.437 103 E N 0.782 120.939 120.200 -0.072 0.000 2.051 103 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 103 E C 2.010 178.422 176.600 -0.312 0.000 0.991 103 E CA 1.153 57.492 56.400 -0.103 0.000 0.799 103 E CB -0.029 29.663 29.700 -0.014 0.000 0.748 103 E HN 0.350 nan 8.360 nan 0.000 0.449 104 A N 0.967 123.480 122.820 -0.512 0.000 1.933 104 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 104 A C 2.147 179.538 177.584 -0.321 0.000 1.175 104 A CA 1.137 52.683 52.037 -0.818 0.000 0.628 104 A CB -0.549 18.088 19.000 -0.604 0.000 0.814 104 A HN 0.321 nan 8.150 nan 0.000 0.444 105 I N -0.403 120.065 120.570 -0.170 0.000 2.226 105 I HA -0.188 3.981 4.170 -0.000 0.000 0.245 105 I C 2.681 178.753 176.117 -0.075 0.000 1.100 105 I CA 1.155 62.405 61.300 -0.083 0.000 1.374 105 I CB -0.477 37.496 38.000 -0.044 0.000 1.057 105 I HN 0.393 nan 8.210 nan 0.000 0.413 106 G N -0.341 108.417 108.800 -0.070 0.000 2.422 106 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.218 106 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.218 106 G C 1.626 176.490 174.900 -0.061 0.000 1.146 106 G CA 0.660 45.732 45.100 -0.047 0.000 0.769 106 G HN 0.373 nan 8.290 nan 0.000 0.547 107 Y N 1.909 122.114 120.300 -0.159 0.000 2.163 107 Y HA 0.104 4.654 4.550 -0.000 0.000 0.288 107 Y C 2.924 178.751 175.900 -0.122 0.000 1.136 107 Y CA 1.261 59.291 58.100 -0.116 0.000 1.147 107 Y CB -0.413 38.003 38.460 -0.074 0.000 0.987 107 Y HN 0.243 nan 8.280 nan 0.000 0.509 108 A N 0.064 122.786 122.820 -0.163 0.000 1.917 108 A HA -0.329 3.991 4.320 -0.000 0.000 0.219 108 A C 1.944 179.295 177.584 -0.388 0.000 1.182 108 A CA 2.369 54.270 52.037 -0.226 0.000 0.633 108 A CB -1.310 17.637 19.000 -0.088 0.000 0.819 108 A HN 0.657 nan 8.150 nan 0.000 0.448 109 D N -0.445 119.778 120.400 -0.294 0.000 2.144 109 D HA -0.146 4.494 4.640 -0.000 0.000 0.199 109 D C 2.174 178.203 176.300 -0.451 0.000 0.984 109 D CA 1.885 55.715 54.000 -0.285 0.000 0.834 109 D CB 0.002 40.765 40.800 -0.063 0.000 0.955 109 D HN 0.529 nan 8.370 nan 0.000 0.465 110 S N -0.610 114.814 115.700 -0.459 0.000 2.496 110 S HA -0.071 4.399 4.470 -0.000 0.000 0.224 110 S C 1.800 176.003 174.600 -0.661 0.000 0.996 110 S CA 0.643 58.549 58.200 -0.490 0.000 0.927 110 S CB -0.015 62.995 63.200 -0.317 0.000 0.774 110 S HN 0.253 nan 8.310 nan 0.000 0.524 111 V N -1.944 117.543 119.914 -0.712 0.000 3.514 111 V HA 0.434 4.554 4.120 -0.000 0.000 0.301 111 V C 0.336 176.195 176.094 -0.392 0.000 1.346 111 V CA -0.037 61.961 62.300 -0.503 0.000 1.156 111 V CB -2.139 29.448 31.823 -0.394 0.000 1.029 111 V HN 0.584 nan 8.190 nan 0.000 0.428 112 H N -1.089 117.672 119.070 -0.515 0.000 3.080 112 H HA -0.160 4.396 4.556 -0.000 0.000 0.254 112 H C 0.422 175.279 175.328 -0.785 0.000 1.179 112 H CA 1.059 56.619 56.048 -0.812 0.000 1.144 112 H CB -1.618 27.978 29.762 -0.277 0.000 1.261 112 H HN 0.632 nan 8.280 nan 0.000 0.333 113 D N 0.215 120.316 120.400 -0.497 0.000 2.619 113 D HA 0.054 4.693 4.640 -0.000 0.000 0.224 113 D C 0.629 176.795 176.300 -0.224 0.000 1.133 113 D CA -0.140 53.716 54.000 -0.240 0.000 1.017 113 D CB -0.328 40.413 40.800 -0.097 0.000 1.077 113 D HN 0.362 nan 8.370 nan 0.000 0.503 114 Y N 0.694 121.021 120.300 0.046 0.000 2.274 114 Y HA -0.148 4.402 4.550 0.000 0.000 0.290 114 Y C 2.335 178.255 175.900 0.033 0.000 1.145 114 Y CA 0.755 58.874 58.100 0.032 0.000 1.203 114 Y CB -0.529 37.953 38.460 0.038 0.000 0.984 114 Y HN 0.306 nan 8.280 nan 0.000 0.533 115 V N -1.595 118.422 119.914 0.172 0.000 2.488 115 V HA -0.165 3.955 4.120 -0.000 0.000 0.246 115 V C 2.037 178.185 176.094 0.091 0.000 1.046 115 V CA 2.118 64.489 62.300 0.119 0.000 1.053 115 V CB -0.563 31.321 31.823 0.101 0.000 0.679 115 V HN 0.339 nan 8.190 nan 0.000 0.458 116 S N 0.497 116.253 115.700 0.093 0.000 2.365 116 S HA -0.256 4.214 4.470 -0.000 0.000 0.225 116 S C 2.025 176.664 174.600 0.066 0.000 1.039 116 S CA 2.254 60.507 58.200 0.089 0.000 1.033 116 S CB -0.592 62.666 63.200 0.097 0.000 0.887 116 S HN 0.759 nan 8.310 nan 0.000 0.447 117 R N 1.176 121.707 120.500 0.051 0.000 2.091 117 R HA -0.172 4.168 4.340 -0.000 0.000 0.238 117 R C 1.949 178.278 176.300 0.048 0.000 1.136 117 R CA 1.986 58.112 56.100 0.043 0.000 0.959 117 R CB -0.423 29.909 30.300 0.052 0.000 0.856 117 R HN 0.404 nan 8.270 nan 0.000 0.437 118 D N -0.150 120.288 120.400 0.063 0.000 2.117 118 D HA -0.215 4.425 4.640 -0.000 0.000 0.198 118 D C 2.093 178.400 176.300 0.012 0.000 0.982 118 D CA 1.558 55.583 54.000 0.042 0.000 0.828 118 D CB -0.052 40.778 40.800 0.049 0.000 0.967 118 D HN 0.293 nan 8.370 nan 0.000 0.464 119 M N -0.390 119.215 119.600 0.009 0.000 2.082 119 M HA -0.219 4.261 4.480 -0.000 0.000 0.258 119 M C 1.895 178.165 176.300 -0.050 0.000 1.069 119 M CA 1.524 56.807 55.300 -0.029 0.000 1.102 119 M CB -0.133 32.450 32.600 -0.029 0.000 1.336 119 M HN 0.134 nan 8.290 nan 0.000 0.404 120 M N -0.134 119.462 119.600 -0.007 0.000 2.175 120 M HA -0.140 4.340 4.480 -0.000 0.000 0.264 120 M C 2.028 178.312 176.300 -0.027 0.000 1.063 120 M CA 1.385 56.686 55.300 0.001 0.000 1.119 120 M CB -0.437 32.194 32.600 0.052 0.000 1.377 120 M HN 0.349 nan 8.290 nan 0.000 0.415 121 I N 0.018 120.578 120.570 -0.016 0.000 2.315 121 I HA -0.254 3.916 4.170 -0.000 0.000 0.248 121 I C 2.319 178.416 176.117 -0.033 0.000 1.117 121 I CA 1.278 62.568 61.300 -0.018 0.000 1.404 121 I CB -0.338 37.660 38.000 -0.003 0.000 1.071 121 I HN 0.339 nan 8.210 nan 0.000 0.419 122 E N 0.900 121.076 120.200 -0.040 0.000 2.051 122 E HA -0.211 4.138 4.350 -0.000 0.000 0.192 122 E C 2.327 178.882 176.600 -0.075 0.000 0.991 122 E CA 1.297 57.671 56.400 -0.043 0.000 0.799 122 E CB -0.033 29.646 29.700 -0.036 0.000 0.748 122 E HN 0.470 nan 8.360 nan 0.000 0.449 123 I N 0.766 121.248 120.570 -0.147 0.000 2.226 123 I HA -0.269 3.900 4.170 -0.000 0.000 0.245 123 I C 2.478 178.471 176.117 -0.207 0.000 1.100 123 I CA 0.513 61.623 61.300 -0.317 0.000 1.374 123 I CB -0.152 37.561 38.000 -0.478 0.000 1.057 123 I HN 0.169 nan 8.210 nan 0.000 0.413 124 L N 1.035 122.194 121.223 -0.106 0.000 2.083 124 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 124 L C 2.590 179.434 176.870 -0.044 0.000 1.083 124 L CA 1.758 56.566 54.840 -0.053 0.000 0.752 124 L CB -0.735 41.310 42.059 -0.024 0.000 0.899 124 L HN 0.102 nan 8.230 nan 0.000 0.433 125 R N -0.667 119.807 120.500 -0.043 0.000 2.096 125 R HA -0.179 4.161 4.340 -0.000 0.000 0.235 125 R C 1.831 178.100 176.300 -0.052 0.000 1.127 125 R CA 1.805 57.887 56.100 -0.030 0.000 0.968 125 R CB -0.255 30.033 30.300 -0.020 0.000 0.861 125 R HN 0.421 nan 8.270 nan 0.000 0.440 126 D N 0.302 120.659 120.400 -0.072 0.000 2.117 126 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 126 D C 1.844 177.927 176.300 -0.362 0.000 0.987 126 D CA 1.032 54.946 54.000 -0.144 0.000 0.829 126 D CB -0.082 40.736 40.800 0.029 0.000 0.961 126 D HN 0.251 nan 8.370 nan 0.000 0.460 127 E N 0.694 120.778 120.200 -0.194 0.000 2.047 127 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 127 E C 2.064 178.659 176.600 -0.009 0.000 0.987 127 E CA 0.612 56.958 56.400 -0.090 0.000 0.799 127 E CB -0.359 29.377 29.700 0.060 0.000 0.752 127 E HN 0.355 nan 8.360 nan 0.000 0.449 128 E N 0.310 120.509 120.200 -0.001 0.000 2.097 128 E HA -0.162 4.187 4.350 -0.000 0.000 0.196 128 E C 2.039 178.675 176.600 0.060 0.000 1.000 128 E CA 1.548 57.971 56.400 0.039 0.000 0.804 128 E CB -0.497 29.215 29.700 0.021 0.000 0.740 128 E HN 0.326 nan 8.360 nan 0.000 0.454 129 G N -0.918 107.889 108.800 0.012 0.000 2.421 129 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.216 129 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.216 129 G C 1.089 176.116 174.900 0.212 0.000 1.171 129 G CA 1.262 46.406 45.100 0.072 0.000 0.775 129 G HN 0.415 nan 8.290 nan 0.000 0.543 130 H N 0.073 119.260 119.070 0.196 0.000 2.352 130 H HA -0.010 4.546 4.556 -0.000 0.000 0.299 130 H C 2.643 178.162 175.328 0.318 0.000 1.097 130 H CA 0.868 57.075 56.048 0.265 0.000 1.311 130 H CB -0.002 29.915 29.762 0.258 0.000 1.377 130 H HN 0.307 nan 8.280 nan 0.000 0.504 131 I N 0.613 121.394 120.570 0.351 0.000 2.127 131 I HA -0.283 3.887 4.170 -0.000 0.000 0.241 131 I C 2.409 178.653 176.117 0.212 0.000 1.075 131 I CA 1.507 62.958 61.300 0.251 0.000 1.334 131 I CB -0.183 37.917 38.000 0.168 0.000 1.040 131 I HN 0.269 nan 8.210 nan 0.000 0.405 132 D N -0.029 120.489 120.400 0.196 0.000 2.133 132 D HA -0.281 4.359 4.640 -0.000 0.000 0.195 132 D C 1.911 178.326 176.300 0.191 0.000 0.997 132 D CA 1.395 55.491 54.000 0.160 0.000 0.840 132 D CB -0.224 40.663 40.800 0.146 0.000 0.947 132 D HN 0.410 nan 8.370 nan 0.000 0.452 133 W N 0.448 121.821 121.300 0.121 0.000 2.354 133 W HA -0.162 4.497 4.660 -0.000 0.000 0.315 133 W C 2.017 178.609 176.519 0.122 0.000 1.206 133 W CA 0.947 58.364 57.345 0.120 0.000 1.290 133 W CB -0.573 28.972 29.460 0.141 0.000 1.152 133 W HN -0.028 nan 8.180 nan 0.000 0.489 134 L N 1.141 122.442 121.223 0.130 0.000 1.997 134 L HA -0.267 4.073 4.340 -0.000 0.000 0.216 134 L C 2.298 179.077 176.870 -0.151 0.000 1.074 134 L CA 2.320 57.114 54.840 -0.077 0.000 0.763 134 L CB -1.854 40.304 42.059 0.166 0.000 0.890 134 L HN 0.207 nan 8.230 nan 0.000 0.434 135 E N -1.187 118.987 120.200 -0.044 0.000 2.085 135 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 135 E C 1.959 178.493 176.600 -0.109 0.000 0.994 135 E CA 1.894 58.263 56.400 -0.052 0.000 0.801 135 E CB -0.110 29.590 29.700 -0.000 0.000 0.743 135 E HN 0.529 nan 8.360 nan 0.000 0.453 136 T N 1.230 115.704 114.554 -0.134 0.000 2.737 136 T HA -0.127 4.223 4.350 -0.000 0.000 0.265 136 T C 1.602 176.174 174.700 -0.214 0.000 1.038 136 T CA 0.964 62.980 62.100 -0.141 0.000 1.144 136 T CB -0.135 68.669 68.868 -0.106 0.000 0.866 136 T HN 0.090 nan 8.240 nan 0.000 0.434 137 E N 1.335 121.298 120.200 -0.395 0.000 2.058 137 E HA -0.049 4.301 4.350 -0.000 0.000 0.194 137 E C 2.360 178.759 176.600 -0.335 0.000 0.997 137 E CA 0.823 56.999 56.400 -0.373 0.000 0.801 137 E CB -0.607 28.707 29.700 -0.643 0.000 0.746 137 E HN 0.451 nan 8.360 nan 0.000 0.450 138 L N 1.170 122.217 121.223 -0.293 0.000 2.042 138 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 138 L C 2.072 178.818 176.870 -0.206 0.000 1.076 138 L CA 1.262 55.954 54.840 -0.247 0.000 0.749 138 L CB -0.386 41.579 42.059 -0.158 0.000 0.893 138 L HN 0.018 nan 8.230 nan 0.000 0.432 139 D N -0.096 120.214 120.400 -0.151 0.000 2.144 139 D HA -0.129 4.511 4.640 -0.000 0.000 0.200 139 D C 2.385 178.622 176.300 -0.104 0.000 0.978 139 D CA 0.998 54.934 54.000 -0.107 0.000 0.833 139 D CB -0.096 40.661 40.800 -0.071 0.000 0.961 139 D HN 0.253 nan 8.370 nan 0.000 0.470 140 L N 0.359 121.517 121.223 -0.110 0.000 2.083 140 L HA -0.107 4.233 4.340 -0.000 0.000 0.209 140 L C 2.417 179.239 176.870 -0.081 0.000 1.083 140 L CA 0.586 55.403 54.840 -0.039 0.000 0.752 140 L CB -0.210 41.890 42.059 0.068 0.000 0.899 140 L HN 0.033 nan 8.230 nan 0.000 0.433 141 I N -0.598 119.787 120.570 -0.309 0.000 2.208 141 I HA -0.317 3.853 4.170 -0.000 0.000 0.245 141 I C 2.754 178.768 176.117 -0.173 0.000 1.097 141 I CA 1.299 62.354 61.300 -0.407 0.000 1.363 141 I CB -0.336 37.288 38.000 -0.626 0.000 1.051 141 I HN 0.425 nan 8.210 nan 0.000 0.413 142 Q N 1.495 121.210 119.800 -0.142 0.000 2.123 142 Q HA -0.184 4.156 4.340 -0.000 0.000 0.199 142 Q C 2.053 178.023 176.000 -0.051 0.000 0.966 142 Q CA 1.434 57.186 55.803 -0.086 0.000 0.845 142 Q CB 0.120 28.811 28.738 -0.079 0.000 0.907 142 Q HN 0.494 nan 8.270 nan 0.000 0.439 143 K N 0.329 120.704 120.400 -0.042 0.000 2.031 143 K HA -0.078 4.242 4.320 -0.000 0.000 0.205 143 K C 2.177 178.775 176.600 -0.004 0.000 1.049 143 K CA 1.620 57.896 56.287 -0.019 0.000 0.939 143 K CB -0.135 32.358 32.500 -0.012 0.000 0.717 143 K HN 0.375 nan 8.250 nan 0.000 0.438 144 M N -1.197 118.409 119.600 0.011 0.000 2.465 144 M HA 0.240 4.720 4.480 -0.000 0.000 0.249 144 M C 0.320 176.637 176.300 0.028 0.000 1.130 144 M CA 0.548 55.865 55.300 0.028 0.000 1.067 144 M CB 0.737 33.370 32.600 0.055 0.000 1.394 144 M HN 0.080 nan 8.290 nan 0.000 0.483 145 G N 1.777 110.585 108.800 0.013 0.000 2.690 145 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.686 145 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.686 145 G C -0.415 174.505 174.900 0.032 0.000 1.277 145 G CA -0.284 44.819 45.100 0.006 0.000 0.799 145 G HN 0.346 nan 8.290 nan 0.000 0.613 146 L N 0.397 121.627 121.223 0.012 0.000 2.072 146 L HA 0.076 4.415 4.340 -0.000 0.000 0.205 146 L C 2.808 179.726 176.870 0.079 0.000 1.079 146 L CA 2.922 57.783 54.840 0.035 0.000 0.752 146 L CB -0.771 41.282 42.059 -0.009 0.000 0.906 146 L HN 0.779 nan 8.230 nan 0.000 0.436 147 Q N -0.447 119.376 119.800 0.038 0.000 2.050 147 Q HA -0.229 4.111 4.340 -0.000 0.000 0.202 147 Q C 2.069 178.090 176.000 0.035 0.000 0.980 147 Q CA 2.180 57.999 55.803 0.026 0.000 0.840 147 Q CB -0.349 28.393 28.738 0.007 0.000 0.898 147 Q HN 0.680 nan 8.270 nan 0.000 0.424 148 N N -0.456 118.269 118.700 0.042 0.000 2.166 148 N HA -0.192 4.548 4.740 -0.000 0.000 0.186 148 N C 1.669 177.204 175.510 0.042 0.000 1.019 148 N CA 0.762 53.831 53.050 0.032 0.000 0.856 148 N CB -0.134 38.373 38.487 0.033 0.000 0.993 148 N HN 0.207 nan 8.380 nan 0.000 0.426 149 Y N 1.514 121.795 120.300 -0.033 0.000 2.128 149 Y HA -0.206 4.344 4.550 -0.000 0.000 0.284 149 Y C 1.992 177.870 175.900 -0.037 0.000 1.154 149 Y CA 1.258 59.335 58.100 -0.040 0.000 1.149 149 Y CB -0.297 38.133 38.460 -0.050 0.000 0.976 149 Y HN -0.003 nan 8.280 nan 0.000 0.505 150 L N 0.827 122.077 121.223 0.044 0.000 2.017 150 L HA -0.255 4.085 4.340 -0.000 0.000 0.208 150 L C 2.629 179.444 176.870 -0.091 0.000 1.073 150 L CA 2.153 56.977 54.840 -0.026 0.000 0.745 150 L CB -1.647 40.433 42.059 0.034 0.000 0.894 150 L HN 0.433 nan 8.230 nan 0.000 0.432 151 Q N -0.611 119.153 119.800 -0.059 0.000 2.181 151 Q HA -0.209 4.131 4.340 -0.000 0.000 0.205 151 Q C 1.892 177.835 176.000 -0.094 0.000 0.980 151 Q CA 1.822 57.591 55.803 -0.057 0.000 0.862 151 Q CB -0.027 28.691 28.738 -0.034 0.000 0.905 151 Q HN 0.494 nan 8.270 nan 0.000 0.429 152 A N 0.173 122.902 122.820 -0.151 0.000 2.216 152 A HA -0.102 4.218 4.320 -0.000 0.000 0.214 152 A C 1.473 178.933 177.584 -0.207 0.000 1.160 152 A CA 0.769 52.700 52.037 -0.177 0.000 0.725 152 A CB 0.016 18.889 19.000 -0.212 0.000 0.784 152 A HN 0.415 nan 8.150 nan 0.000 0.472 153 Q N -0.960 118.704 119.800 -0.226 0.000 2.247 153 Q HA 0.301 4.641 4.340 -0.000 0.000 0.211 153 Q C 1.479 177.429 176.000 -0.083 0.000 0.861 153 Q CA 0.041 55.736 55.803 -0.181 0.000 0.949 153 Q CB -0.079 28.516 28.738 -0.238 0.000 1.115 153 Q HN 0.722 nan 8.270 nan 0.000 0.507 154 I N 0.595 121.128 120.570 -0.062 0.000 2.394 154 I HA -0.176 3.993 4.170 -0.000 0.000 0.251 154 I C 0.398 176.503 176.117 -0.020 0.000 1.136 154 I CA 1.033 62.319 61.300 -0.024 0.000 1.425 154 I CB 0.303 38.291 38.000 -0.021 0.000 1.079 154 I HN 0.012 nan 8.210 nan 0.000 0.425 155 R N 1.161 121.642 120.500 -0.031 0.000 2.637 155 R HA 0.248 4.588 4.340 -0.000 0.000 0.291 155 R C -0.410 175.873 176.300 -0.028 0.000 0.963 155 R CA -0.631 55.454 56.100 -0.025 0.000 0.901 155 R CB 1.259 31.545 30.300 -0.023 0.000 1.160 155 R HN 0.101 nan 8.270 nan 0.000 0.457 156 E N 2.225 122.411 120.200 -0.023 0.000 2.384 156 E HA -0.007 4.343 4.350 -0.000 0.000 0.266 156 E C -0.719 175.866 176.600 -0.024 0.000 1.012 156 E CA -0.208 56.178 56.400 -0.025 0.000 0.901 156 E CB 1.026 30.710 29.700 -0.026 0.000 0.967 156 E HN 0.473 nan 8.360 nan 0.000 0.435 157 E N 2.273 122.459 120.200 -0.024 0.000 2.290 157 E HA 0.166 4.516 4.350 -0.000 0.000 0.277 157 E C 0.150 176.736 176.600 -0.024 0.000 1.035 157 E CA -0.328 56.059 56.400 -0.020 0.000 0.873 157 E CB 0.714 30.407 29.700 -0.012 0.000 1.029 157 E HN 0.634 nan 8.360 nan 0.000 0.419 158 G N 0.000 108.788 108.800 -0.020 0.000 5.446 158 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 158 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 158 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 158 G HN 0.000 nan 8.290 nan 0.000 0.925