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_G 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 0.000 176.098 176.300 -0.337 0.000 1.140 1 M CA 0.000 55.079 55.300 -0.368 0.000 0.988 1 M CB 0.000 32.353 32.600 -0.411 0.000 1.302 2 K N 2.615 122.910 120.400 -0.175 0.000 2.402 2 K HA 0.349 4.669 4.320 -0.000 0.000 0.285 2 K C 0.253 176.787 176.600 -0.109 0.000 1.054 2 K CA 0.439 56.651 56.287 -0.125 0.000 1.001 2 K CB 0.753 33.211 32.500 -0.070 0.000 0.946 2 K HN 0.806 nan 8.250 nan 0.000 0.473 3 G N 2.091 110.829 108.800 -0.102 0.000 2.537 3 G HA2 0.011 3.971 3.960 -0.000 0.000 0.297 3 G HA3 0.011 3.971 3.960 -0.000 0.000 0.297 3 G C -0.736 174.159 174.900 -0.008 0.000 1.310 3 G CA -0.452 44.616 45.100 -0.052 0.000 1.027 3 G HN 0.684 nan 8.290 nan 0.000 0.505 4 D N -0.893 119.524 120.400 0.028 0.000 2.308 4 D HA 0.112 4.752 4.640 -0.000 0.000 0.251 4 D C 1.376 177.718 176.300 0.070 0.000 1.127 4 D CA -0.173 53.864 54.000 0.061 0.000 0.876 4 D CB 1.233 42.093 40.800 0.100 0.000 1.176 4 D HN 0.168 nan 8.370 nan 0.000 0.446 5 T N 3.797 118.378 114.554 0.044 0.000 2.665 5 T HA -0.214 4.135 4.350 -0.000 0.000 0.268 5 T C 1.765 176.465 174.700 0.000 0.000 1.035 5 T CA 1.342 63.450 62.100 0.013 0.000 1.151 5 T CB -0.014 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 0.561 120.966 120.400 0.009 0.000 2.148 6 K HA -0.045 4.275 4.320 -0.000 0.000 0.204 6 K C 2.165 178.783 176.600 0.030 0.000 1.050 6 K CA 0.662 56.881 56.287 -0.112 0.000 0.942 6 K CB -0.213 32.110 32.500 -0.295 0.000 0.724 6 K HN 0.139 nan 8.250 nan 0.000 0.446 7 V N 1.516 121.579 119.914 0.248 0.000 2.295 7 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 7 V C 2.183 178.383 176.094 0.175 0.000 1.049 7 V CA 1.845 64.324 62.300 0.298 0.000 1.024 7 V CB -0.353 31.615 31.823 0.242 0.000 0.648 7 V HN 0.328 nan 8.190 nan 0.000 0.447 8 I N 0.285 120.912 120.570 0.095 0.000 2.264 8 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 8 I C 2.476 178.600 176.117 0.012 0.000 1.111 8 I CA 1.476 62.807 61.300 0.052 0.000 1.382 8 I CB -0.577 37.436 38.000 0.023 0.000 1.060 8 I HN 0.374 nan 8.210 nan 0.000 0.418 9 N N 0.260 118.938 118.700 -0.038 0.000 2.069 9 N HA -0.216 4.523 4.740 -0.000 0.000 0.191 9 N C 1.930 177.363 175.510 -0.127 0.000 1.031 9 N CA 1.648 54.624 53.050 -0.123 0.000 0.852 9 N CB -0.306 38.040 38.487 -0.235 0.000 1.018 9 N HN 0.298 nan 8.380 nan 0.000 0.423 10 Y N 1.092 121.337 120.300 -0.093 0.000 2.145 10 Y HA -0.113 4.437 4.550 -0.000 0.000 0.286 10 Y C 2.205 178.027 175.900 -0.131 0.000 1.145 10 Y CA 0.643 58.685 58.100 -0.098 0.000 1.148 10 Y CB -0.643 37.781 38.460 -0.060 0.000 0.981 10 Y HN -0.016 nan 8.280 nan 0.000 0.507 11 L N 0.317 121.589 121.223 0.083 0.000 2.043 11 L HA -0.276 4.064 4.340 -0.000 0.000 0.212 11 L C 2.101 178.860 176.870 -0.184 0.000 1.075 11 L CA 1.645 56.447 54.840 -0.062 0.000 0.752 11 L CB -1.285 40.825 42.059 0.084 0.000 0.891 11 L HN 0.277 nan 8.230 nan 0.000 0.432 12 N N -0.413 118.236 118.700 -0.086 0.000 2.142 12 N HA -0.207 4.533 4.740 -0.000 0.000 0.186 12 N C 1.900 177.339 175.510 -0.118 0.000 1.023 12 N CA 1.145 54.142 53.050 -0.089 0.000 0.852 12 N CB -0.022 38.431 38.487 -0.055 0.000 0.998 12 N HN 0.401 nan 8.380 nan 0.000 0.424 13 K N 1.109 121.445 120.400 -0.107 0.000 2.057 13 K HA -0.033 4.287 4.320 -0.000 0.000 0.207 13 K C 2.130 178.659 176.600 -0.118 0.000 1.049 13 K CA 0.776 57.011 56.287 -0.087 0.000 0.931 13 K CB -0.117 32.351 32.500 -0.054 0.000 0.714 13 K HN 0.057 nan 8.250 nan 0.000 0.440 14 L N 0.883 121.979 121.223 -0.212 0.000 2.017 14 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 14 L C 2.530 179.155 176.870 -0.408 0.000 1.073 14 L CA 0.672 55.302 54.840 -0.350 0.000 0.745 14 L CB -0.616 41.085 42.059 -0.596 0.000 0.894 14 L HN 0.286 nan 8.230 nan 0.000 0.432 15 L N 0.549 121.461 121.223 -0.518 0.000 2.043 15 L HA -0.141 4.199 4.340 -0.000 0.000 0.212 15 L C 2.309 179.157 176.870 -0.037 0.000 1.075 15 L CA 2.242 56.982 54.840 -0.167 0.000 0.752 15 L CB -1.202 40.812 42.059 -0.074 0.000 0.891 15 L HN 0.159 nan 8.230 nan 0.000 0.432 16 G N -0.786 107.974 108.800 -0.065 0.000 2.418 16 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.217 16 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.217 16 G C 1.437 176.335 174.900 -0.003 0.000 1.158 16 G CA 0.812 45.896 45.100 -0.028 0.000 0.771 16 G HN 0.488 nan 8.290 nan 0.000 0.545 17 N N 0.825 119.523 118.700 -0.003 0.000 2.120 17 N HA -0.073 4.666 4.740 -0.000 0.000 0.188 17 N C 2.136 177.693 175.510 0.078 0.000 1.024 17 N CA 1.035 54.106 53.050 0.034 0.000 0.852 17 N CB -0.259 38.254 38.487 0.044 0.000 1.003 17 N HN 0.250 nan 8.380 nan 0.000 0.424 18 E N 1.279 121.548 120.200 0.115 0.000 2.085 18 E HA -0.114 4.236 4.350 -0.000 0.000 0.194 18 E C 2.024 178.697 176.600 0.121 0.000 0.994 18 E CA 0.613 57.122 56.400 0.182 0.000 0.801 18 E CB -0.350 29.512 29.700 0.269 0.000 0.743 18 E HN 0.477 nan 8.360 nan 0.000 0.453 19 L N -0.600 120.668 121.223 0.077 0.000 2.492 19 L HA 0.138 4.478 4.340 -0.000 0.000 0.223 19 L C 2.317 179.202 176.870 0.025 0.000 1.132 19 L CA 0.682 55.550 54.840 0.046 0.000 0.850 19 L CB -0.946 41.131 42.059 0.029 0.000 0.966 19 L HN -0.052 nan 8.230 nan 0.000 0.454 20 V N 1.218 121.145 119.914 0.020 0.000 2.358 20 V HA -0.114 4.006 4.120 -0.000 0.000 0.246 20 V C 2.859 178.948 176.094 -0.008 0.000 1.047 20 V CA 1.759 64.057 62.300 -0.004 0.000 1.035 20 V CB -0.488 31.326 31.823 -0.016 0.000 0.658 20 V HN 0.431 nan 8.190 nan 0.000 0.452 21 A N 0.499 123.337 122.820 0.030 0.000 1.908 21 A HA -0.167 4.152 4.320 -0.000 0.000 0.218 21 A C 2.202 179.877 177.584 0.153 0.000 1.181 21 A CA 2.360 54.427 52.037 0.050 0.000 0.627 21 A CB -0.799 18.311 19.000 0.183 0.000 0.818 21 A HN 0.649 nan 8.150 nan 0.000 0.445 22 I N -0.059 120.592 120.570 0.136 0.000 2.151 22 I HA -0.353 3.816 4.170 -0.000 0.000 0.243 22 I C 2.317 178.503 176.117 0.114 0.000 1.080 22 I CA 1.976 63.345 61.300 0.115 0.000 1.339 22 I CB -0.612 37.409 38.000 0.036 0.000 1.039 22 I HN 0.487 nan 8.210 nan 0.000 0.409 23 N N -0.076 118.651 118.700 0.044 0.000 2.171 23 N HA -0.231 4.508 4.740 -0.000 0.000 0.184 23 N C 1.904 177.416 175.510 0.005 0.000 1.021 23 N CA 0.775 53.842 53.050 0.028 0.000 0.854 23 N CB -0.076 38.400 38.487 -0.019 0.000 0.994 23 N HN 0.416 nan 8.380 nan 0.000 0.426 24 Q N 0.135 119.879 119.800 -0.093 0.000 2.079 24 Q HA -0.161 4.179 4.340 -0.000 0.000 0.200 24 Q C 1.414 177.228 176.000 -0.311 0.000 0.974 24 Q CA 1.273 56.892 55.803 -0.306 0.000 0.840 24 Q CB -0.029 28.493 28.738 -0.360 0.000 0.898 24 Q HN 0.372 nan 8.270 nan 0.000 0.430 25 Y N -0.537 119.712 120.300 -0.085 0.000 2.242 25 Y HA -0.174 4.375 4.550 -0.000 0.000 0.291 25 Y C 1.860 177.784 175.900 0.040 0.000 1.137 25 Y CA 1.154 59.259 58.100 0.008 0.000 1.181 25 Y CB -0.416 38.048 38.460 0.007 0.000 0.989 25 Y HN 0.231 nan 8.280 nan 0.000 0.527 26 F N -0.635 119.378 119.950 0.105 0.000 2.113 26 F HA -0.190 4.336 4.527 -0.000 0.000 0.297 26 F C 2.347 178.166 175.800 0.032 0.000 1.103 26 F CA 1.144 59.189 58.000 0.074 0.000 1.248 26 F CB -0.489 38.533 39.000 0.037 0.000 0.999 26 F HN -0.036 nan 8.300 nan 0.000 0.475 27 L N -0.415 120.893 121.223 0.142 0.000 1.989 27 L HA -0.312 4.028 4.340 -0.000 0.000 0.211 27 L C 2.453 179.259 176.870 -0.106 0.000 1.071 27 L CA 2.045 56.884 54.840 -0.001 0.000 0.749 27 L CB -0.820 41.210 42.059 -0.048 0.000 0.890 27 L HN 0.267 nan 8.230 nan 0.000 0.431 28 H N -0.886 118.078 119.070 -0.176 0.000 2.321 28 H HA -0.232 4.324 4.556 -0.000 0.000 0.295 28 H C 2.257 177.281 175.328 -0.507 0.000 1.102 28 H CA 1.037 56.845 56.048 -0.400 0.000 1.266 28 H CB -0.001 29.643 29.762 -0.197 0.000 1.363 28 H HN 0.553 nan 8.280 nan 0.000 0.492 29 A N 1.276 124.073 122.820 -0.040 0.000 1.883 29 A HA -0.193 4.126 4.320 -0.000 0.000 0.217 29 A C 2.241 179.757 177.584 -0.114 0.000 1.186 29 A CA 1.526 53.578 52.037 0.026 0.000 0.624 29 A CB -0.209 18.759 19.000 -0.052 0.000 0.822 29 A HN 0.287 nan 8.150 nan 0.000 0.444 30 R N -1.198 119.146 120.500 -0.260 0.000 2.240 30 R HA 0.173 4.513 4.340 -0.000 0.000 0.203 30 R C 1.947 178.073 176.300 -0.291 0.000 1.011 30 R CA 0.726 56.680 56.100 -0.244 0.000 1.007 30 R CB -0.456 29.709 30.300 -0.225 0.000 0.911 30 R HN 0.619 nan 8.270 nan 0.000 0.468 31 M N -0.439 118.898 119.600 -0.439 0.000 2.123 31 M HA -0.039 4.440 4.480 -0.000 0.000 0.263 31 M C 1.807 177.618 176.300 -0.815 0.000 1.069 31 M CA 1.796 56.633 55.300 -0.771 0.000 1.133 31 M CB -0.315 31.741 32.600 -0.907 0.000 1.356 31 M HN 0.008 nan 8.290 nan 0.000 0.415 32 F N 0.569 120.314 119.950 -0.342 0.000 2.126 32 F HA -0.305 4.221 4.527 -0.000 0.000 0.299 32 F C 2.577 178.354 175.800 -0.038 0.000 1.096 32 F CA 1.271 59.237 58.000 -0.056 0.000 1.255 32 F CB -0.434 38.605 39.000 0.065 0.000 0.997 32 F HN 0.136 nan 8.300 nan 0.000 0.479 33 K N 1.029 121.479 120.400 0.084 0.000 2.057 33 K HA -0.241 4.079 4.320 -0.000 0.000 0.207 33 K C 1.981 178.585 176.600 0.007 0.000 1.049 33 K CA 1.695 57.999 56.287 0.028 0.000 0.931 33 K CB -0.443 32.028 32.500 -0.048 0.000 0.714 33 K HN 0.127 nan 8.250 nan 0.000 0.440 34 N N -0.104 118.541 118.700 -0.090 0.000 2.069 34 N HA -0.180 4.560 4.740 -0.000 0.000 0.191 34 N C 1.138 176.702 175.510 0.090 0.000 1.031 34 N CA 1.415 54.421 53.050 -0.073 0.000 0.852 34 N CB -0.146 38.214 38.487 -0.211 0.000 1.018 34 N HN 0.392 nan 8.380 nan 0.000 0.423 35 W N 0.463 121.810 121.300 0.079 0.000 2.961 35 W HA 0.192 4.852 4.660 -0.000 0.000 0.240 35 W C 1.556 178.115 176.519 0.067 0.000 1.305 35 W CA 1.022 58.417 57.345 0.083 0.000 1.465 35 W CB -1.189 28.348 29.460 0.127 0.000 1.135 35 W HN 0.365 nan 8.180 nan 0.000 0.688 36 G N -0.089 108.861 108.800 0.249 0.000 2.159 36 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.256 36 G HA3 -0.285 3.674 3.960 -0.000 0.000 0.256 36 G C 0.044 175.021 174.900 0.128 0.000 0.977 36 G CA -0.188 45.001 45.100 0.148 0.000 0.652 36 G HN 0.043 nan 8.290 nan 0.000 0.531 37 L N 0.882 122.216 121.223 0.185 0.000 2.437 37 L HA 0.388 4.727 4.340 -0.000 0.000 0.243 37 L C 1.791 178.699 176.870 0.063 0.000 1.346 37 L CA 0.407 55.312 54.840 0.108 0.000 1.233 37 L CB 0.094 42.243 42.059 0.149 0.000 1.436 37 L HN 0.240 nan 8.230 nan 0.000 0.416 38 K N 0.266 120.689 120.400 0.038 0.000 2.127 38 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 38 K C 2.228 178.830 176.600 0.004 0.000 1.047 38 K CA 1.361 57.659 56.287 0.018 0.000 0.927 38 K CB 0.039 32.539 32.500 0.001 0.000 0.716 38 K HN 0.258 nan 8.250 nan 0.000 0.450 39 R N -0.113 120.377 120.500 -0.017 0.000 2.119 39 R HA -0.039 4.301 4.340 -0.000 0.000 0.222 39 R C 1.705 178.005 176.300 -0.001 0.000 1.088 39 R CA 0.838 56.926 56.100 -0.020 0.000 0.984 39 R CB -0.118 30.157 30.300 -0.041 0.000 0.884 39 R HN 0.156 nan 8.270 nan 0.000 0.447 40 L N 1.232 122.431 121.223 -0.040 0.000 2.179 40 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 40 L C 2.020 178.959 176.870 0.115 0.000 1.096 40 L CA 1.541 56.337 54.840 -0.073 0.000 0.779 40 L CB -1.128 40.565 42.059 -0.610 0.000 0.922 40 L HN 0.224 nan 8.230 nan 0.000 0.443 41 N N -0.403 118.389 118.700 0.154 0.000 2.084 41 N HA -0.205 4.534 4.740 -0.000 0.000 0.190 41 N C 1.479 177.047 175.510 0.097 0.000 1.030 41 N CA 1.657 54.811 53.050 0.174 0.000 0.849 41 N CB -0.016 38.525 38.487 0.090 0.000 1.012 41 N HN 0.192 nan 8.380 nan 0.000 0.423 42 D N -0.283 120.140 120.400 0.038 0.000 2.104 42 D HA -0.128 4.512 4.640 -0.000 0.000 0.194 42 D C 2.009 178.330 176.300 0.035 0.000 0.994 42 D CA 0.958 54.976 54.000 0.030 0.000 0.830 42 D CB -0.529 40.263 40.800 -0.013 0.000 0.959 42 D HN 0.157 nan 8.370 nan 0.000 0.452 43 V N 0.377 120.262 119.914 -0.050 0.000 2.379 43 V HA -0.186 3.934 4.120 -0.000 0.000 0.245 43 V C 2.372 178.322 176.094 -0.239 0.000 1.044 43 V CA 1.603 63.756 62.300 -0.244 0.000 1.036 43 V CB -0.222 31.301 31.823 -0.500 0.000 0.664 43 V HN 0.082 nan 8.190 nan 0.000 0.453 44 E N -0.830 119.333 120.200 -0.061 0.000 2.107 44 E HA -0.231 4.119 4.350 -0.000 0.000 0.191 44 E C 2.026 178.611 176.600 -0.024 0.000 0.982 44 E CA 1.242 57.659 56.400 0.029 0.000 0.809 44 E CB -0.359 29.579 29.700 0.397 0.000 0.756 44 E HN 0.674 nan 8.360 nan 0.000 0.459 45 Y N 0.088 120.339 120.300 -0.083 0.000 2.165 45 Y HA -0.282 4.268 4.550 -0.000 0.000 0.286 45 Y C 2.284 178.127 175.900 -0.094 0.000 1.155 45 Y CA 2.503 60.538 58.100 -0.108 0.000 1.164 45 Y CB -0.642 37.752 38.460 -0.109 0.000 0.978 45 Y HN 0.322 nan 8.280 nan 0.000 0.513 46 H N -0.221 118.749 119.070 -0.167 0.000 2.421 46 H HA -0.105 4.451 4.556 -0.000 0.000 0.298 46 H C 1.867 176.955 175.328 -0.398 0.000 1.087 46 H CA 2.170 58.060 56.048 -0.262 0.000 1.330 46 H CB -0.085 29.574 29.762 -0.171 0.000 1.388 46 H HN 0.520 nan 8.280 nan 0.000 0.526 47 E N -0.490 119.370 120.200 -0.566 0.000 2.158 47 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 47 E C 2.311 178.419 176.600 -0.821 0.000 0.982 47 E CA 0.682 56.547 56.400 -0.891 0.000 0.823 47 E CB -0.022 28.920 29.700 -1.264 0.000 0.766 47 E HN 0.368 nan 8.360 nan 0.000 0.468 48 S N 0.760 116.117 115.700 -0.571 0.000 2.359 48 S HA -0.155 4.314 4.470 -0.000 0.000 0.224 48 S C 1.951 176.363 174.600 -0.313 0.000 1.035 48 S CA 0.873 58.914 58.200 -0.264 0.000 1.018 48 S CB -0.058 63.124 63.200 -0.030 0.000 0.876 48 S HN 0.129 nan 8.310 nan 0.000 0.448 49 I N 1.933 122.221 120.570 -0.470 0.000 2.226 49 I HA -0.129 4.041 4.170 -0.000 0.000 0.245 49 I C 2.083 177.965 176.117 -0.392 0.000 1.100 49 I CA 1.372 62.425 61.300 -0.410 0.000 1.374 49 I CB -1.751 35.985 38.000 -0.441 0.000 1.057 49 I HN 0.245 nan 8.210 nan 0.000 0.413 50 D N 0.767 120.855 120.400 -0.519 0.000 2.104 50 D HA -0.192 4.448 4.640 -0.000 0.000 0.194 50 D C 2.125 178.093 176.300 -0.554 0.000 0.994 50 D CA 1.141 54.836 54.000 -0.509 0.000 0.830 50 D CB -0.058 40.494 40.800 -0.414 0.000 0.959 50 D HN 0.176 nan 8.370 nan 0.000 0.452 51 E N -0.277 119.714 120.200 -0.347 0.000 2.118 51 E HA -0.129 4.221 4.350 -0.000 0.000 0.195 51 E C 2.175 178.734 176.600 -0.067 0.000 0.992 51 E CA 0.607 56.937 56.400 -0.117 0.000 0.804 51 E CB -0.277 29.446 29.700 0.039 0.000 0.741 51 E HN 0.428 nan 8.360 nan 0.000 0.458 52 M N 0.156 119.682 119.600 -0.124 0.000 2.117 52 M HA -0.147 4.332 4.480 -0.000 0.000 0.262 52 M C 1.990 178.249 176.300 -0.068 0.000 1.065 52 M CA 1.378 56.631 55.300 -0.077 0.000 1.114 52 M CB -0.161 32.374 32.600 -0.108 0.000 1.361 52 M HN -0.036 nan 8.290 nan 0.000 0.408 53 K N -0.561 119.753 120.400 -0.143 0.000 2.097 53 K HA -0.173 4.147 4.320 -0.000 0.000 0.206 53 K C 1.689 178.279 176.600 -0.017 0.000 1.049 53 K CA 1.536 57.760 56.287 -0.105 0.000 0.933 53 K CB -0.535 31.873 32.500 -0.154 0.000 0.717 53 K HN 0.588 nan 8.250 nan 0.000 0.442 54 H N 0.385 119.419 119.070 -0.060 0.000 2.290 54 H HA -0.111 4.444 4.556 -0.000 0.000 0.298 54 H C 2.310 177.590 175.328 -0.081 0.000 1.087 54 H CA 0.823 56.806 56.048 -0.107 0.000 1.291 54 H CB -0.022 29.745 29.762 0.008 0.000 1.369 54 H HN 0.288 nan 8.280 nan 0.000 0.492 55 A N 1.048 123.992 122.820 0.206 0.000 1.883 55 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 55 A C 2.059 179.726 177.584 0.137 0.000 1.186 55 A CA 2.049 54.222 52.037 0.226 0.000 0.624 55 A CB -0.574 18.514 19.000 0.147 0.000 0.822 55 A HN 0.418 nan 8.150 nan 0.000 0.444 56 D N -0.633 119.803 120.400 0.059 0.000 2.116 56 D HA -0.178 4.462 4.640 -0.000 0.000 0.193 56 D C 2.168 178.479 176.300 0.019 0.000 0.998 56 D CA 1.523 55.542 54.000 0.031 0.000 0.836 56 D CB -0.231 40.570 40.800 0.001 0.000 0.951 56 D HN 0.465 nan 8.370 nan 0.000 0.449 57 R N -1.228 119.249 120.500 -0.039 0.000 2.083 57 R HA -0.171 4.169 4.340 -0.000 0.000 0.237 57 R C 2.513 178.775 176.300 -0.064 0.000 1.137 57 R CA 1.392 57.432 56.100 -0.101 0.000 0.951 57 R CB -0.489 29.691 30.300 -0.201 0.000 0.851 57 R HN 0.325 nan 8.270 nan 0.000 0.434 58 Y N 0.802 121.137 120.300 0.059 0.000 2.128 58 Y HA -0.209 4.341 4.550 -0.000 0.000 0.284 58 Y C 2.204 178.139 175.900 0.058 0.000 1.154 58 Y CA 1.113 59.248 58.100 0.058 0.000 1.149 58 Y CB -0.547 37.947 38.460 0.056 0.000 0.976 58 Y HN 0.013 nan 8.280 nan 0.000 0.505 59 I N -0.081 120.613 120.570 0.207 0.000 2.163 59 I HA -0.301 3.869 4.170 -0.000 0.000 0.243 59 I C 2.224 178.409 176.117 0.113 0.000 1.085 59 I CA 1.660 63.039 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 0.286 nan 8.210 nan 0.000 0.408 60 E N 0.109 120.367 120.200 0.096 0.000 2.150 60 E HA -0.240 4.109 4.350 -0.000 0.000 0.193 60 E C 2.198 178.882 176.600 0.141 0.000 0.985 60 E CA 0.764 57.219 56.400 0.091 0.000 0.814 60 E CB -0.032 29.696 29.700 0.047 0.000 0.752 60 E HN 0.255 nan 8.360 nan 0.000 0.466 61 R N 1.320 121.910 120.500 0.150 0.000 2.062 61 R HA -0.031 4.308 4.340 -0.000 0.000 0.229 61 R C 2.099 178.530 176.300 0.217 0.000 1.128 61 R CA 1.015 57.240 56.100 0.209 0.000 0.960 61 R CB -0.474 29.933 30.300 0.180 0.000 0.855 61 R HN 0.093 nan 8.270 nan 0.000 0.432 62 I N 0.321 120.993 120.570 0.169 0.000 2.151 62 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 62 I C 1.706 177.877 176.117 0.089 0.000 1.080 62 I CA 0.896 62.266 61.300 0.116 0.000 1.339 62 I CB -0.320 37.739 38.000 0.098 0.000 1.039 62 I HN 0.183 nan 8.210 nan 0.000 0.409 63 L N -0.075 121.213 121.223 0.109 0.000 2.056 63 L HA -0.212 4.128 4.340 -0.000 0.000 0.207 63 L C 2.305 179.244 176.870 0.115 0.000 1.078 63 L CA 1.799 56.694 54.840 0.092 0.000 0.749 63 L CB -1.261 40.855 42.059 0.096 0.000 0.901 63 L HN 0.219 nan 8.230 nan 0.000 0.433 64 F N -0.063 119.907 119.950 0.033 0.000 2.171 64 F HA -0.158 4.369 4.527 -0.000 0.000 0.300 64 F C 1.994 177.812 175.800 0.030 0.000 1.090 64 F CA 1.356 59.373 58.000 0.029 0.000 1.293 64 F CB -0.289 38.728 39.000 0.029 0.000 1.013 64 F HN -0.011 nan 8.300 nan 0.000 0.486 65 L N 0.455 121.561 121.223 -0.195 0.000 2.610 65 L HA 0.002 4.342 4.340 -0.000 0.000 0.232 65 L C 0.409 177.174 176.870 -0.176 0.000 1.149 65 L CA 0.781 55.458 54.840 -0.272 0.000 0.872 65 L CB -0.841 41.176 42.059 -0.071 0.000 0.992 65 L HN 0.238 nan 8.230 nan 0.000 0.447 66 E N -0.922 119.205 120.200 -0.121 0.000 2.759 66 E HA -0.152 4.198 4.350 -0.000 0.000 0.280 66 E C 0.612 177.190 176.600 -0.036 0.000 1.009 66 E CA 0.243 56.600 56.400 -0.072 0.000 0.849 66 E CB -1.671 27.972 29.700 -0.095 0.000 1.415 66 E HN 0.612 nan 8.360 nan 0.000 0.412 67 G N -0.124 108.667 108.800 -0.016 0.000 2.552 67 G HA2 0.606 4.566 3.960 -0.000 0.000 0.318 67 G HA3 0.606 4.566 3.960 -0.000 0.000 0.318 67 G C -0.694 174.209 174.900 0.005 0.000 1.240 67 G CA -0.788 44.309 45.100 -0.006 0.000 1.002 67 G HN -0.018 nan 8.290 nan 0.000 0.493 68 L N 1.633 122.857 121.223 0.001 0.000 2.264 68 L HA 0.385 4.725 4.340 -0.000 0.000 0.287 68 L C -2.034 174.840 176.870 0.008 0.000 1.039 68 L CA -2.402 52.441 54.840 0.004 0.000 0.829 68 L CB 0.920 42.977 42.059 -0.004 0.000 1.211 68 L HN 0.214 nan 8.230 nan 0.000 0.427 69 P HA 0.092 nan 4.420 nan 0.000 0.267 69 P C -0.403 176.903 177.300 0.010 0.000 1.205 69 P CA -0.082 63.032 63.100 0.023 0.000 0.765 69 P CB 0.489 32.213 31.700 0.041 0.000 0.828 70 N N 3.279 121.980 118.700 0.001 0.000 2.501 70 N HA 0.174 4.914 4.740 -0.000 0.000 0.245 70 N C -0.435 175.072 175.510 -0.005 0.000 0.974 70 N CA -0.272 52.774 53.050 -0.007 0.000 0.941 70 N CB 0.087 38.562 38.487 -0.019 0.000 1.122 70 N HN 0.101 nan 8.380 nan 0.000 0.507 71 L N 2.402 123.624 121.223 -0.002 0.000 2.728 71 L HA 0.314 4.654 4.340 -0.000 0.000 0.238 71 L C 1.963 178.828 176.870 -0.008 0.000 1.143 71 L CA 0.081 54.920 54.840 -0.002 0.000 0.937 71 L CB 0.158 42.219 42.059 0.003 0.000 1.225 71 L HN 0.483 nan 8.230 nan 0.000 0.507 72 Q N 0.185 119.979 119.800 -0.011 0.000 2.062 72 Q HA 0.010 4.350 4.340 -0.000 0.000 0.196 72 Q C -0.026 175.965 176.000 -0.015 0.000 0.967 72 Q CA 1.062 56.857 55.803 -0.013 0.000 0.832 72 Q CB 0.219 28.949 28.738 -0.014 0.000 0.899 72 Q HN 0.398 nan 8.270 nan 0.000 0.442 73 D N 0.650 121.040 120.400 -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 -0.247 53.742 54.000 -0.018 0.000 0.871 73 D CB 1.341 42.128 40.800 -0.022 0.000 1.167 73 D HN -0.032 nan 8.370 nan 0.000 0.447 74 L N 1.935 123.148 121.223 -0.017 0.000 2.356 74 L HA 0.492 4.832 4.340 -0.000 0.000 0.277 74 L C 0.606 177.466 176.870 -0.017 0.000 0.996 74 L CA -0.377 54.453 54.840 -0.016 0.000 0.822 74 L CB 1.776 43.824 42.059 -0.017 0.000 1.256 74 L HN 0.422 nan 8.230 nan 0.000 0.413 75 G N 2.713 111.504 108.800 -0.016 0.000 2.683 75 G HA2 0.064 4.024 3.960 -0.000 0.000 0.260 75 G HA3 0.064 4.024 3.960 -0.000 0.000 0.260 75 G C -0.393 174.496 174.900 -0.017 0.000 1.238 75 G CA -0.594 44.496 45.100 -0.016 0.000 0.934 75 G HN 0.608 nan 8.290 nan 0.000 0.534 76 K N -0.036 120.355 120.400 -0.015 0.000 2.412 76 K HA 0.083 4.403 4.320 -0.000 0.000 0.284 76 K C -0.415 176.171 176.600 -0.023 0.000 1.046 76 K CA -0.421 55.856 56.287 -0.016 0.000 0.999 76 K CB 0.349 32.843 32.500 -0.010 0.000 0.941 76 K HN 0.048 nan 8.250 nan 0.000 0.474 77 L N 3.996 125.201 121.223 -0.031 0.000 2.367 77 L HA 0.089 4.429 4.340 -0.000 0.000 0.275 77 L C 0.329 177.180 176.870 -0.032 0.000 1.129 77 L CA 0.311 55.122 54.840 -0.048 0.000 0.839 77 L CB 0.408 42.433 42.059 -0.057 0.000 1.133 77 L HN 0.502 nan 8.230 nan 0.000 0.453 78 N N 3.891 122.574 118.700 -0.030 0.000 2.564 78 N HA 0.340 5.080 4.740 -0.000 0.000 0.248 78 N C -1.136 174.400 175.510 0.042 0.000 0.986 78 N CA -0.348 52.707 53.050 0.008 0.000 0.921 78 N CB 0.478 38.976 38.487 0.019 0.000 1.136 78 N HN 0.331 nan 8.380 nan 0.000 0.509 79 I N 1.927 122.533 120.570 0.060 0.000 2.353 79 I HA 0.477 4.647 4.170 -0.000 0.000 0.293 79 I C 1.268 177.503 176.117 0.196 0.000 0.992 79 I CA -0.294 61.098 61.300 0.154 0.000 1.268 79 I CB 1.580 39.613 38.000 0.054 0.000 1.387 79 I HN 0.543 nan 8.210 nan 0.000 0.478 80 G N 3.813 112.772 108.800 0.266 0.000 2.557 80 G HA2 0.339 4.299 3.960 -0.000 0.000 0.292 80 G HA3 0.339 4.299 3.960 -0.000 0.000 0.292 80 G C 0.289 175.264 174.900 0.125 0.000 1.237 80 G CA -0.210 44.961 45.100 0.119 0.000 0.978 80 G HN 0.691 nan 8.290 nan 0.000 0.498 81 E N -1.269 119.004 120.200 0.123 0.000 2.447 81 E HA 0.136 4.485 4.350 -0.000 0.000 0.204 81 E C -0.463 176.275 176.600 0.229 0.000 0.977 81 E CA 0.304 56.807 56.400 0.172 0.000 0.950 81 E CB 0.541 30.309 29.700 0.114 0.000 0.975 81 E HN 0.717 nan 8.360 nan 0.000 0.496 82 D N -2.238 118.259 120.400 0.162 0.000 2.581 82 D HA 0.162 4.802 4.640 -0.000 0.000 0.232 82 D C 0.832 177.246 176.300 0.189 0.000 1.143 82 D CA -0.799 53.269 54.000 0.113 0.000 0.881 82 D CB 1.419 42.215 40.800 -0.005 0.000 1.500 82 D HN -0.291 nan 8.370 nan 0.000 0.458 83 V N 0.288 120.354 119.914 0.254 0.000 2.233 83 V HA -0.340 3.780 4.120 -0.000 0.000 0.252 83 V C 2.325 178.520 176.094 0.168 0.000 1.063 83 V CA 2.498 65.017 62.300 0.365 0.000 1.032 83 V CB -0.811 31.186 31.823 0.291 0.000 0.645 83 V HN 0.783 nan 8.190 nan 0.000 0.446 84 E N -0.281 119.946 120.200 0.044 0.000 2.023 84 E HA -0.308 4.042 4.350 -0.000 0.000 0.196 84 E C 2.364 178.969 176.600 0.009 0.000 1.003 84 E CA 1.773 58.160 56.400 -0.021 0.000 0.809 84 E CB -0.200 29.463 29.700 -0.061 0.000 0.755 84 E HN 0.713 nan 8.360 nan 0.000 0.449 85 E N 0.028 120.242 120.200 0.023 0.000 2.130 85 E HA -0.247 4.103 4.350 -0.000 0.000 0.196 85 E C 2.270 178.887 176.600 0.028 0.000 0.998 85 E CA 2.058 58.474 56.400 0.028 0.000 0.806 85 E CB -0.123 29.599 29.700 0.037 0.000 0.738 85 E HN 0.409 nan 8.360 nan 0.000 0.459 86 M N -0.781 118.819 119.600 -0.000 0.000 2.156 86 M HA -0.081 4.399 4.480 -0.000 0.000 0.264 86 M C 1.959 178.235 176.300 -0.039 0.000 1.067 86 M CA 0.895 56.092 55.300 -0.171 0.000 1.131 86 M CB -0.369 31.817 32.600 -0.689 0.000 1.368 86 M HN 0.055 nan 8.290 nan 0.000 0.416 87 L N 1.031 122.300 121.223 0.077 0.000 2.046 87 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 87 L C 2.787 179.709 176.870 0.087 0.000 1.077 87 L CA 1.806 56.723 54.840 0.129 0.000 0.747 87 L CB -1.325 40.773 42.059 0.066 0.000 0.896 87 L HN 0.383 nan 8.230 nan 0.000 0.432 88 R N -1.396 119.131 120.500 0.044 0.000 2.120 88 R HA -0.145 4.195 4.340 -0.000 0.000 0.234 88 R C 2.587 178.919 176.300 0.053 0.000 1.123 88 R CA 1.362 57.482 56.100 0.034 0.000 0.975 88 R CB -0.143 30.164 30.300 0.013 0.000 0.866 88 R HN 0.301 nan 8.270 nan 0.000 0.446 89 S N 0.356 116.099 115.700 0.072 0.000 2.368 89 S HA -0.129 4.340 4.470 -0.000 0.000 0.224 89 S C 1.234 175.873 174.600 0.065 0.000 1.029 89 S CA 1.445 59.693 58.200 0.080 0.000 0.988 89 S CB -0.136 63.139 63.200 0.126 0.000 0.838 89 S HN 0.305 nan 8.310 nan 0.000 0.462 90 D N 1.208 121.661 120.400 0.088 0.000 2.117 90 D HA -0.085 4.555 4.640 -0.000 0.000 0.197 90 D C 1.924 178.263 176.300 0.065 0.000 0.987 90 D CA 0.868 54.868 54.000 0.001 0.000 0.829 90 D CB -0.556 40.276 40.800 0.053 0.000 0.961 90 D HN 0.363 nan 8.370 nan 0.000 0.460 91 L N 1.222 122.510 121.223 0.109 0.000 2.012 91 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 91 L C 2.158 179.078 176.870 0.082 0.000 1.073 91 L CA 1.969 56.876 54.840 0.112 0.000 0.748 91 L CB -0.868 41.243 42.059 0.087 0.000 0.891 91 L HN -0.022 nan 8.230 nan 0.000 0.431 92 A N -0.879 121.976 122.820 0.057 0.000 1.972 92 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 92 A C 2.247 179.857 177.584 0.044 0.000 1.169 92 A CA 1.907 53.971 52.037 0.045 0.000 0.635 92 A CB -0.922 18.098 19.000 0.033 0.000 0.810 92 A HN 0.515 nan 8.150 nan 0.000 0.446 93 L N -0.424 120.821 121.223 0.036 0.000 2.072 93 L HA -0.068 4.271 4.340 -0.000 0.000 0.205 93 L C 2.236 179.146 176.870 0.066 0.000 1.079 93 L CA 1.910 56.767 54.840 0.027 0.000 0.752 93 L CB -0.461 41.583 42.059 -0.024 0.000 0.906 93 L HN 0.334 nan 8.230 nan 0.000 0.436 94 E N -0.310 119.952 120.200 0.104 0.000 2.058 94 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 94 E C 2.211 178.887 176.600 0.126 0.000 0.997 94 E CA 1.184 57.684 56.400 0.166 0.000 0.801 94 E CB -0.431 29.411 29.700 0.237 0.000 0.746 94 E HN 0.312 nan 8.360 nan 0.000 0.450 95 L N 1.832 123.115 121.223 0.099 0.000 2.042 95 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 95 L C 1.932 178.840 176.870 0.062 0.000 1.076 95 L CA 1.696 56.581 54.840 0.076 0.000 0.749 95 L CB -0.979 41.117 42.059 0.062 0.000 0.893 95 L HN 0.026 nan 8.230 nan 0.000 0.432 96 D N -0.839 119.594 120.400 0.056 0.000 2.117 96 D HA -0.122 4.518 4.640 -0.000 0.000 0.197 96 D C 2.141 178.472 176.300 0.051 0.000 0.987 96 D CA 1.378 55.406 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 0.374 nan 8.370 nan 0.000 0.460 97 G N 0.679 109.519 108.800 0.067 0.000 2.442 97 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.219 97 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.219 97 G C 1.699 176.640 174.900 0.068 0.000 1.141 97 G CA 1.230 46.375 45.100 0.075 0.000 0.763 97 G HN 0.394 nan 8.290 nan 0.000 0.554 98 A N 0.792 123.654 122.820 0.071 0.000 1.898 98 A HA 0.024 4.343 4.320 -0.000 0.000 0.216 98 A C 2.284 179.890 177.584 0.037 0.000 1.181 98 A CA 1.916 53.986 52.037 0.055 0.000 0.620 98 A CB -0.355 18.681 19.000 0.060 0.000 0.819 98 A HN 0.372 nan 8.150 nan 0.000 0.442 99 K N -0.071 120.352 120.400 0.038 0.000 2.020 99 K HA -0.224 4.096 4.320 -0.000 0.000 0.212 99 K C 1.831 178.447 176.600 0.026 0.000 1.050 99 K CA 2.013 58.318 56.287 0.031 0.000 0.929 99 K CB -0.429 32.091 32.500 0.033 0.000 0.714 99 K HN 0.654 nan 8.250 nan 0.000 0.443 100 N N 0.724 119.445 118.700 0.034 0.000 2.166 100 N HA -0.150 4.590 4.740 -0.000 0.000 0.186 100 N C 1.927 177.436 175.510 -0.003 0.000 1.019 100 N CA 0.692 53.765 53.050 0.039 0.000 0.856 100 N CB -0.100 38.417 38.487 0.051 0.000 0.993 100 N HN 0.058 nan 8.380 nan 0.000 0.426 101 L N 1.131 122.355 121.223 0.002 0.000 2.017 101 L HA -0.129 4.210 4.340 -0.000 0.000 0.208 101 L C 2.458 179.300 176.870 -0.046 0.000 1.073 101 L CA 1.171 56.002 54.840 -0.015 0.000 0.745 101 L CB -0.207 41.861 42.059 0.014 0.000 0.894 101 L HN 0.163 nan 8.230 nan 0.000 0.432 102 R N -0.455 120.029 120.500 -0.026 0.000 2.091 102 R HA -0.243 4.097 4.340 -0.000 0.000 0.238 102 R C 2.144 178.408 176.300 -0.060 0.000 1.136 102 R CA 1.763 57.846 56.100 -0.029 0.000 0.959 102 R CB -0.477 29.819 30.300 -0.006 0.000 0.856 102 R HN 0.474 nan 8.270 nan 0.000 0.437 103 E N 0.712 120.869 120.200 -0.072 0.000 2.047 103 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 103 E C 2.023 178.440 176.600 -0.305 0.000 0.987 103 E CA 1.083 57.423 56.400 -0.099 0.000 0.799 103 E CB -0.021 29.672 29.700 -0.012 0.000 0.752 103 E HN 0.349 nan 8.360 nan 0.000 0.449 104 A N 0.953 123.466 122.820 -0.510 0.000 1.933 104 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 104 A C 2.135 179.522 177.584 -0.329 0.000 1.175 104 A CA 1.133 52.672 52.037 -0.830 0.000 0.628 104 A CB -0.556 18.075 19.000 -0.615 0.000 0.814 104 A HN 0.312 nan 8.150 nan 0.000 0.444 105 I N -0.411 120.055 120.570 -0.174 0.000 2.226 105 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 105 I C 2.684 178.756 176.117 -0.076 0.000 1.100 105 I CA 1.158 62.407 61.300 -0.085 0.000 1.374 105 I CB -0.483 37.490 38.000 -0.045 0.000 1.057 105 I HN 0.394 nan 8.210 nan 0.000 0.413 106 G N -0.344 108.414 108.800 -0.071 0.000 2.422 106 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.218 106 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.218 106 G C 1.628 176.492 174.900 -0.060 0.000 1.146 106 G CA 0.672 45.744 45.100 -0.047 0.000 0.769 106 G HN 0.374 nan 8.290 nan 0.000 0.547 107 Y N 1.906 122.110 120.300 -0.160 0.000 2.163 107 Y HA 0.105 4.655 4.550 -0.000 0.000 0.288 107 Y C 2.922 178.748 175.900 -0.123 0.000 1.136 107 Y CA 1.261 59.292 58.100 -0.116 0.000 1.147 107 Y CB -0.405 38.012 38.460 -0.072 0.000 0.987 107 Y HN 0.242 nan 8.280 nan 0.000 0.509 108 A N 0.035 122.757 122.820 -0.163 0.000 1.917 108 A HA -0.321 3.999 4.320 -0.000 0.000 0.219 108 A C 1.939 179.290 177.584 -0.387 0.000 1.182 108 A CA 2.345 54.247 52.037 -0.224 0.000 0.633 108 A CB -1.283 17.663 19.000 -0.089 0.000 0.819 108 A HN 0.653 nan 8.150 nan 0.000 0.448 109 D N -0.441 119.782 120.400 -0.294 0.000 2.144 109 D HA -0.142 4.498 4.640 -0.000 0.000 0.199 109 D C 2.170 178.199 176.300 -0.451 0.000 0.984 109 D CA 1.847 55.676 54.000 -0.284 0.000 0.834 109 D CB 0.004 40.765 40.800 -0.065 0.000 0.955 109 D HN 0.526 nan 8.370 nan 0.000 0.465 110 S N -0.625 114.799 115.700 -0.461 0.000 2.496 110 S HA -0.067 4.403 4.470 -0.000 0.000 0.224 110 S C 1.784 175.989 174.600 -0.658 0.000 0.996 110 S CA 0.625 58.529 58.200 -0.492 0.000 0.927 110 S CB 0.004 63.013 63.200 -0.320 0.000 0.774 110 S HN 0.247 nan 8.310 nan 0.000 0.524 111 V N -1.944 117.543 119.914 -0.713 0.000 3.514 111 V HA 0.436 4.556 4.120 -0.000 0.000 0.301 111 V C 0.336 176.195 176.094 -0.393 0.000 1.346 111 V CA -0.041 61.957 62.300 -0.504 0.000 1.156 111 V CB -2.136 29.451 31.823 -0.392 0.000 1.029 111 V HN 0.582 nan 8.190 nan 0.000 0.428 112 H N -1.068 117.693 119.070 -0.514 0.000 3.080 112 H HA -0.160 4.396 4.556 -0.000 0.000 0.254 112 H C 0.433 175.283 175.328 -0.797 0.000 1.179 112 H CA 1.070 56.626 56.048 -0.820 0.000 1.144 112 H CB -1.624 27.973 29.762 -0.275 0.000 1.261 112 H HN 0.635 nan 8.280 nan 0.000 0.333 113 D N 0.213 120.312 120.400 -0.502 0.000 2.619 113 D HA 0.054 4.693 4.640 -0.000 0.000 0.224 113 D C 0.629 176.797 176.300 -0.219 0.000 1.133 113 D CA -0.141 53.715 54.000 -0.239 0.000 1.017 113 D CB -0.332 40.410 40.800 -0.097 0.000 1.077 113 D HN 0.362 nan 8.370 nan 0.000 0.503 114 Y N 0.710 121.037 120.300 0.045 0.000 2.274 114 Y HA -0.145 4.405 4.550 0.000 0.000 0.290 114 Y C 2.337 178.257 175.900 0.032 0.000 1.145 114 Y CA 0.758 58.877 58.100 0.031 0.000 1.203 114 Y CB -0.530 37.952 38.460 0.037 0.000 0.984 114 Y HN 0.306 nan 8.280 nan 0.000 0.533 115 V N -1.551 118.466 119.914 0.171 0.000 2.488 115 V HA -0.172 3.947 4.120 -0.000 0.000 0.246 115 V C 2.044 178.191 176.094 0.090 0.000 1.046 115 V CA 2.165 64.536 62.300 0.118 0.000 1.053 115 V CB -0.584 31.299 31.823 0.100 0.000 0.679 115 V HN 0.342 nan 8.190 nan 0.000 0.458 116 S N 0.456 116.212 115.700 0.092 0.000 2.359 116 S HA -0.255 4.215 4.470 -0.000 0.000 0.224 116 S C 2.025 176.664 174.600 0.065 0.000 1.035 116 S CA 2.247 60.500 58.200 0.088 0.000 1.018 116 S CB -0.593 62.665 63.200 0.097 0.000 0.876 116 S HN 0.757 nan 8.310 nan 0.000 0.448 117 R N 1.189 121.719 120.500 0.050 0.000 2.091 117 R HA -0.176 4.164 4.340 -0.000 0.000 0.238 117 R C 1.961 178.289 176.300 0.047 0.000 1.136 117 R CA 2.010 58.135 56.100 0.042 0.000 0.959 117 R CB -0.446 29.885 30.300 0.051 0.000 0.856 117 R HN 0.402 nan 8.270 nan 0.000 0.437 118 D N -0.142 120.296 120.400 0.063 0.000 2.097 118 D HA -0.222 4.418 4.640 -0.000 0.000 0.197 118 D C 2.092 178.399 176.300 0.012 0.000 0.984 118 D CA 1.615 55.639 54.000 0.041 0.000 0.826 118 D CB -0.058 40.770 40.800 0.048 0.000 0.973 118 D HN 0.303 nan 8.370 nan 0.000 0.460 119 M N -0.416 119.189 119.600 0.009 0.000 2.108 119 M HA -0.215 4.265 4.480 -0.000 0.000 0.261 119 M C 1.895 178.165 176.300 -0.051 0.000 1.066 119 M CA 1.514 56.796 55.300 -0.029 0.000 1.107 119 M CB -0.131 32.451 32.600 -0.030 0.000 1.356 119 M HN 0.133 nan 8.290 nan 0.000 0.406 120 M N -0.108 119.487 119.600 -0.007 0.000 2.175 120 M HA -0.137 4.342 4.480 -0.000 0.000 0.264 120 M C 2.031 178.315 176.300 -0.026 0.000 1.063 120 M CA 1.383 56.683 55.300 0.001 0.000 1.119 120 M CB -0.441 32.190 32.600 0.051 0.000 1.377 120 M HN 0.348 nan 8.290 nan 0.000 0.415 121 I N 0.035 120.595 120.570 -0.016 0.000 2.286 121 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 121 I C 2.318 178.415 176.117 -0.033 0.000 1.115 121 I CA 1.293 62.583 61.300 -0.018 0.000 1.392 121 I CB -0.350 37.648 38.000 -0.003 0.000 1.065 121 I HN 0.343 nan 8.210 nan 0.000 0.418 122 E N 0.896 121.071 120.200 -0.040 0.000 2.051 122 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 122 E C 2.329 178.885 176.600 -0.074 0.000 0.991 122 E CA 1.277 57.651 56.400 -0.043 0.000 0.799 122 E CB -0.027 29.652 29.700 -0.036 0.000 0.748 122 E HN 0.472 nan 8.360 nan 0.000 0.449 123 I N 0.767 121.249 120.570 -0.146 0.000 2.226 123 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 123 I C 2.473 178.467 176.117 -0.205 0.000 1.100 123 I CA 0.505 61.615 61.300 -0.317 0.000 1.374 123 I CB -0.146 37.568 38.000 -0.477 0.000 1.057 123 I HN 0.168 nan 8.210 nan 0.000 0.413 124 L N 1.031 122.190 121.223 -0.106 0.000 2.083 124 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 124 L C 2.589 179.433 176.870 -0.043 0.000 1.083 124 L CA 1.754 56.562 54.840 -0.052 0.000 0.752 124 L CB -0.730 41.314 42.059 -0.024 0.000 0.899 124 L HN 0.102 nan 8.230 nan 0.000 0.433 125 R N -0.673 119.802 120.500 -0.042 0.000 2.081 125 R HA -0.176 4.164 4.340 -0.000 0.000 0.235 125 R C 1.832 178.101 176.300 -0.051 0.000 1.131 125 R CA 1.793 57.875 56.100 -0.030 0.000 0.960 125 R CB -0.253 30.035 30.300 -0.020 0.000 0.856 125 R HN 0.416 nan 8.270 nan 0.000 0.436 126 D N 0.319 120.676 120.400 -0.071 0.000 2.117 126 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 126 D C 1.842 177.926 176.300 -0.360 0.000 0.987 126 D CA 1.031 54.945 54.000 -0.143 0.000 0.829 126 D CB -0.076 40.743 40.800 0.033 0.000 0.961 126 D HN 0.252 nan 8.370 nan 0.000 0.460 127 E N 0.688 120.773 120.200 -0.191 0.000 2.047 127 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 127 E C 2.065 178.659 176.600 -0.009 0.000 0.987 127 E CA 0.609 56.955 56.400 -0.090 0.000 0.799 127 E CB -0.355 29.381 29.700 0.060 0.000 0.752 127 E HN 0.354 nan 8.360 nan 0.000 0.449 128 E N 0.320 120.520 120.200 -0.001 0.000 2.097 128 E HA -0.162 4.187 4.350 -0.000 0.000 0.196 128 E C 2.045 178.681 176.600 0.060 0.000 1.000 128 E CA 1.557 57.980 56.400 0.039 0.000 0.804 128 E CB -0.509 29.204 29.700 0.021 0.000 0.740 128 E HN 0.325 nan 8.360 nan 0.000 0.454 129 G N -0.902 107.905 108.800 0.012 0.000 2.421 129 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.216 129 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.216 129 G C 1.090 176.116 174.900 0.209 0.000 1.171 129 G CA 1.288 46.430 45.100 0.071 0.000 0.775 129 G HN 0.418 nan 8.290 nan 0.000 0.543 130 H N 0.054 119.241 119.070 0.196 0.000 2.352 130 H HA -0.006 4.550 4.556 -0.000 0.000 0.299 130 H C 2.639 178.158 175.328 0.319 0.000 1.097 130 H CA 0.863 57.071 56.048 0.266 0.000 1.311 130 H CB 0.000 29.918 29.762 0.260 0.000 1.377 130 H HN 0.309 nan 8.280 nan 0.000 0.504 131 I N 0.603 121.384 120.570 0.352 0.000 2.127 131 I HA -0.281 3.889 4.170 -0.000 0.000 0.241 131 I C 2.408 178.652 176.117 0.213 0.000 1.075 131 I CA 1.494 62.945 61.300 0.251 0.000 1.334 131 I CB -0.178 37.923 38.000 0.168 0.000 1.040 131 I HN 0.268 nan 8.210 nan 0.000 0.405 132 D N -0.015 120.503 120.400 0.197 0.000 2.133 132 D HA -0.283 4.357 4.640 -0.000 0.000 0.195 132 D C 1.911 178.328 176.300 0.194 0.000 0.997 132 D CA 1.415 55.512 54.000 0.162 0.000 0.840 132 D CB -0.228 40.660 40.800 0.147 0.000 0.947 132 D HN 0.408 nan 8.370 nan 0.000 0.452 133 W N 0.446 121.819 121.300 0.121 0.000 2.354 133 W HA -0.165 4.495 4.660 -0.000 0.000 0.315 133 W C 2.027 178.619 176.519 0.122 0.000 1.206 133 W CA 0.958 58.376 57.345 0.121 0.000 1.290 133 W CB -0.577 28.968 29.460 0.142 0.000 1.152 133 W HN -0.025 nan 8.180 nan 0.000 0.489 134 L N 1.132 122.439 121.223 0.140 0.000 1.997 134 L HA -0.269 4.071 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 2.327 57.122 54.840 -0.075 0.000 0.763 134 L CB -1.857 40.302 42.059 0.167 0.000 0.890 134 L HN 0.207 nan 8.230 nan 0.000 0.434 135 E N -1.187 118.988 120.200 -0.043 0.000 2.085 135 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 135 E C 1.957 178.492 176.600 -0.108 0.000 0.994 135 E CA 1.899 58.268 56.400 -0.052 0.000 0.801 135 E CB -0.114 29.586 29.700 0.000 0.000 0.743 135 E HN 0.530 nan 8.360 nan 0.000 0.453 136 T N 1.232 115.706 114.554 -0.133 0.000 2.737 136 T HA -0.127 4.223 4.350 -0.000 0.000 0.265 136 T C 1.602 176.173 174.700 -0.214 0.000 1.038 136 T CA 0.963 62.979 62.100 -0.140 0.000 1.144 136 T CB -0.133 68.671 68.868 -0.105 0.000 0.866 136 T HN 0.091 nan 8.240 nan 0.000 0.434 137 E N 1.331 121.292 120.200 -0.397 0.000 2.058 137 E HA -0.048 4.302 4.350 -0.000 0.000 0.194 137 E C 2.357 178.755 176.600 -0.338 0.000 0.997 137 E CA 0.826 57.001 56.400 -0.376 0.000 0.801 137 E CB -0.600 28.711 29.700 -0.648 0.000 0.746 137 E HN 0.450 nan 8.360 nan 0.000 0.450 138 L N 1.172 122.218 121.223 -0.295 0.000 2.042 138 L HA -0.218 4.121 4.340 -0.000 0.000 0.210 138 L C 2.068 178.814 176.870 -0.207 0.000 1.076 138 L CA 1.237 55.928 54.840 -0.249 0.000 0.749 138 L CB -0.377 41.586 42.059 -0.159 0.000 0.893 138 L HN 0.015 nan 8.230 nan 0.000 0.432 139 D N -0.074 120.235 120.400 -0.152 0.000 2.144 139 D HA -0.133 4.507 4.640 -0.000 0.000 0.200 139 D C 2.381 178.618 176.300 -0.105 0.000 0.978 139 D CA 1.014 54.949 54.000 -0.108 0.000 0.833 139 D CB -0.101 40.656 40.800 -0.072 0.000 0.961 139 D HN 0.254 nan 8.370 nan 0.000 0.470 140 L N 0.360 121.516 121.223 -0.112 0.000 2.083 140 L HA -0.107 4.233 4.340 -0.000 0.000 0.209 140 L C 2.422 179.240 176.870 -0.085 0.000 1.083 140 L CA 0.583 55.398 54.840 -0.042 0.000 0.752 140 L CB -0.215 41.882 42.059 0.063 0.000 0.899 140 L HN 0.032 nan 8.230 nan 0.000 0.433 141 I N -0.592 119.790 120.570 -0.314 0.000 2.208 141 I HA -0.319 3.851 4.170 -0.000 0.000 0.245 141 I C 2.755 178.768 176.117 -0.174 0.000 1.097 141 I CA 1.312 62.366 61.300 -0.410 0.000 1.363 141 I CB -0.340 37.285 38.000 -0.626 0.000 1.051 141 I HN 0.427 nan 8.210 nan 0.000 0.413 142 Q N 1.491 121.205 119.800 -0.143 0.000 2.123 142 Q HA -0.183 4.157 4.340 -0.000 0.000 0.199 142 Q C 2.057 178.026 176.000 -0.051 0.000 0.966 142 Q CA 1.421 57.173 55.803 -0.086 0.000 0.845 142 Q CB 0.122 28.813 28.738 -0.079 0.000 0.907 142 Q HN 0.494 nan 8.270 nan 0.000 0.439 143 K N 0.338 120.712 120.400 -0.043 0.000 2.031 143 K HA -0.081 4.239 4.320 -0.000 0.000 0.205 143 K C 2.175 178.772 176.600 -0.005 0.000 1.049 143 K CA 1.635 57.911 56.287 -0.020 0.000 0.939 143 K CB -0.137 32.355 32.500 -0.013 0.000 0.717 143 K HN 0.375 nan 8.250 nan 0.000 0.438 144 M N -1.211 118.396 119.600 0.010 0.000 2.441 144 M HA 0.241 4.721 4.480 -0.000 0.000 0.244 144 M C 0.318 176.634 176.300 0.027 0.000 1.122 144 M CA 0.539 55.855 55.300 0.027 0.000 1.041 144 M CB 0.753 33.385 32.600 0.054 0.000 1.438 144 M HN 0.081 nan 8.290 nan 0.000 0.484 145 G N 1.776 110.583 108.800 0.012 0.000 2.730 145 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.686 145 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.686 145 G C -0.410 174.508 174.900 0.031 0.000 1.343 145 G CA -0.285 44.819 45.100 0.005 0.000 0.826 145 G HN 0.344 nan 8.290 nan 0.000 0.582 146 L N 0.396 121.626 121.223 0.011 0.000 2.072 146 L HA 0.071 4.411 4.340 -0.000 0.000 0.205 146 L C 2.815 179.732 176.870 0.077 0.000 1.079 146 L CA 2.937 57.797 54.840 0.035 0.000 0.752 146 L CB -0.775 41.278 42.059 -0.010 0.000 0.906 146 L HN 0.780 nan 8.230 nan 0.000 0.436 147 Q N -0.458 119.364 119.800 0.037 0.000 2.050 147 Q HA -0.229 4.111 4.340 -0.000 0.000 0.202 147 Q C 2.068 178.088 176.000 0.033 0.000 0.980 147 Q CA 2.181 57.999 55.803 0.025 0.000 0.840 147 Q CB -0.347 28.395 28.738 0.006 0.000 0.898 147 Q HN 0.680 nan 8.270 nan 0.000 0.424 148 N N -0.466 118.258 118.700 0.041 0.000 2.166 148 N HA -0.191 4.549 4.740 -0.000 0.000 0.186 148 N C 1.662 177.196 175.510 0.041 0.000 1.019 148 N CA 0.744 53.813 53.050 0.031 0.000 0.856 148 N CB -0.128 38.378 38.487 0.032 0.000 0.993 148 N HN 0.210 nan 8.380 nan 0.000 0.426 149 Y N 1.487 121.767 120.300 -0.034 0.000 2.128 149 Y HA -0.198 4.352 4.550 -0.000 0.000 0.284 149 Y C 1.983 177.859 175.900 -0.038 0.000 1.154 149 Y CA 1.241 59.316 58.100 -0.041 0.000 1.149 149 Y CB -0.273 38.156 38.460 -0.052 0.000 0.976 149 Y HN -0.005 nan 8.280 nan 0.000 0.505 150 L N 0.821 122.067 121.223 0.038 0.000 2.017 150 L HA -0.248 4.092 4.340 -0.000 0.000 0.208 150 L C 2.627 179.441 176.870 -0.093 0.000 1.073 150 L CA 2.134 56.956 54.840 -0.030 0.000 0.745 150 L CB -1.649 40.429 42.059 0.031 0.000 0.894 150 L HN 0.426 nan 8.230 nan 0.000 0.432 151 Q N -0.586 119.178 119.800 -0.060 0.000 2.135 151 Q HA -0.214 4.126 4.340 -0.000 0.000 0.204 151 Q C 1.891 177.835 176.000 -0.094 0.000 0.981 151 Q CA 1.860 57.629 55.803 -0.058 0.000 0.856 151 Q CB -0.031 28.686 28.738 -0.035 0.000 0.902 151 Q HN 0.494 nan 8.270 nan 0.000 0.425 152 A N 0.166 122.895 122.820 -0.152 0.000 2.216 152 A HA -0.104 4.216 4.320 -0.000 0.000 0.214 152 A C 1.490 178.950 177.584 -0.207 0.000 1.160 152 A CA 0.788 52.719 52.037 -0.177 0.000 0.725 152 A CB 0.008 18.882 19.000 -0.211 0.000 0.784 152 A HN 0.419 nan 8.150 nan 0.000 0.472 153 Q N -0.946 118.718 119.800 -0.228 0.000 2.282 153 Q HA 0.296 4.636 4.340 -0.000 0.000 0.206 153 Q C 1.498 177.448 176.000 -0.084 0.000 0.878 153 Q CA 0.051 55.745 55.803 -0.182 0.000 0.944 153 Q CB -0.091 28.502 28.738 -0.241 0.000 1.100 153 Q HN 0.723 nan 8.270 nan 0.000 0.509 154 I N 0.610 121.143 120.570 -0.062 0.000 2.394 154 I HA -0.179 3.991 4.170 -0.000 0.000 0.251 154 I C 0.398 176.504 176.117 -0.020 0.000 1.136 154 I CA 1.034 62.320 61.300 -0.024 0.000 1.425 154 I CB 0.298 38.286 38.000 -0.021 0.000 1.079 154 I HN 0.014 nan 8.210 nan 0.000 0.425 155 R N 1.143 121.624 120.500 -0.031 0.000 2.637 155 R HA 0.250 4.590 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 1.271 31.557 30.300 -0.023 0.000 1.160 155 R HN 0.101 nan 8.270 nan 0.000 0.457 156 E N 2.188 122.374 120.200 -0.023 0.000 2.360 156 E HA -0.001 4.349 4.350 -0.000 0.000 0.269 156 E C -0.723 175.863 176.600 -0.024 0.000 1.022 156 E CA -0.241 56.144 56.400 -0.025 0.000 0.887 156 E CB 1.050 30.735 29.700 -0.026 0.000 0.990 156 E HN 0.475 nan 8.360 nan 0.000 0.426 157 E N 2.225 122.411 120.200 -0.023 0.000 2.290 157 E HA 0.177 4.527 4.350 -0.000 0.000 0.277 157 E C 0.129 176.714 176.600 -0.024 0.000 1.035 157 E CA -0.349 56.039 56.400 -0.020 0.000 0.873 157 E CB 0.727 30.420 29.700 -0.012 0.000 1.029 157 E HN 0.633 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