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 3is8_1_A DATA FIRST_RESID 2 DATA SEQUENCE KGDKKVIQHL NKILGNELIA INQYFLHSRM WNDWGLKRLG AHEYHESIDE DATA SEQUENCE MKHADKLIER ILFLEGLPNL QDLGKLLIGE NTQEMLQCDL NLELKATKDL DATA SEQUENCE REAIVHCEQV HDYVSRDLLK DILESEEEHI DYLETQLGLI QKVGLENYLQ DATA SEQUENCE SHMHE 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.525 176.600 -0.125 0.000 0.988 2 K CA 0.000 56.200 56.287 -0.145 0.000 0.838 2 K CB 0.000 32.445 32.500 -0.092 0.000 1.064 3 G N 1.481 110.199 108.800 -0.137 0.000 2.664 3 G HA2 0.076 4.046 3.960 0.016 0.000 0.242 3 G HA3 0.076 4.046 3.960 0.016 0.000 0.242 3 G C -0.496 174.367 174.900 -0.063 0.000 1.225 3 G CA -0.289 44.756 45.100 -0.092 0.000 0.849 3 G HN 0.646 nan 8.290 nan 0.000 0.581 4 D N -0.537 119.834 120.400 -0.048 0.000 2.417 4 D HA 0.045 4.695 4.640 0.016 0.000 0.250 4 D C 1.541 177.810 176.300 -0.051 0.000 1.166 4 D CA -0.166 53.811 54.000 -0.038 0.000 0.881 4 D CB 0.783 41.569 40.800 -0.023 0.000 1.164 4 D HN 0.366 nan 8.370 nan 0.000 0.467 5 K N 2.866 123.238 120.400 -0.048 0.000 2.059 5 K HA -0.217 4.113 4.320 0.016 0.000 0.212 5 K C 1.293 177.841 176.600 -0.087 0.000 1.050 5 K CA 1.203 57.456 56.287 -0.057 0.000 0.927 5 K CB 0.163 32.637 32.500 -0.044 0.000 0.714 5 K HN 0.395 nan 8.250 nan 0.000 0.447 6 K N 0.349 120.682 120.400 -0.111 0.000 2.217 6 K HA -0.053 4.276 4.320 0.016 0.000 0.202 6 K C 2.122 178.563 176.600 -0.266 0.000 1.051 6 K CA 0.626 56.780 56.287 -0.220 0.000 0.952 6 K CB -0.160 32.176 32.500 -0.274 0.000 0.736 6 K HN 0.055 nan 8.250 nan 0.000 0.453 7 V N 1.852 121.649 119.914 -0.195 0.000 2.270 7 V HA -0.214 3.916 4.120 0.016 0.000 0.245 7 V C 2.354 178.429 176.094 -0.031 0.000 1.043 7 V CA 1.389 63.632 62.300 -0.095 0.000 1.014 7 V CB -0.376 31.412 31.823 -0.059 0.000 0.645 7 V HN 0.152 nan 8.190 nan 0.000 0.447 8 I N -0.130 120.412 120.570 -0.047 0.000 2.151 8 I HA -0.378 3.802 4.170 0.016 0.000 0.243 8 I C 2.682 178.774 176.117 -0.041 0.000 1.080 8 I CA 2.172 63.452 61.300 -0.034 0.000 1.339 8 I CB -0.380 37.595 38.000 -0.042 0.000 1.039 8 I HN 0.412 nan 8.210 nan 0.000 0.409 9 Q N -0.015 119.736 119.800 -0.081 0.000 2.084 9 Q HA -0.250 4.100 4.340 0.016 0.000 0.202 9 Q C 2.319 178.242 176.000 -0.129 0.000 0.978 9 Q CA 1.448 57.182 55.803 -0.116 0.000 0.844 9 Q CB -0.065 28.575 28.738 -0.163 0.000 0.898 9 Q HN 0.567 nan 8.270 nan 0.000 0.426 10 H N 0.418 119.422 119.070 -0.111 0.000 2.319 10 H HA -0.136 4.430 4.556 0.016 0.000 0.299 10 H C 2.226 177.524 175.328 -0.049 0.000 1.092 10 H CA 1.650 57.649 56.048 -0.083 0.000 1.302 10 H CB -0.138 29.558 29.762 -0.110 0.000 1.373 10 H HN 0.302 nan 8.280 nan 0.000 0.497 11 L N 0.395 121.666 121.223 0.080 0.000 2.046 11 L HA -0.185 4.164 4.340 0.016 0.000 0.208 11 L C 2.372 179.256 176.870 0.023 0.000 1.077 11 L CA 0.882 55.748 54.840 0.044 0.000 0.747 11 L CB -0.369 41.708 42.059 0.030 0.000 0.896 11 L HN 0.205 nan 8.230 nan 0.000 0.432 12 N N 0.167 118.869 118.700 0.003 0.000 2.244 12 N HA -0.180 4.570 4.740 0.016 0.000 0.183 12 N C 1.778 177.281 175.510 -0.011 0.000 1.016 12 N CA 1.064 54.108 53.050 -0.010 0.000 0.866 12 N CB -0.001 38.471 38.487 -0.026 0.000 0.980 12 N HN 0.310 nan 8.380 nan 0.000 0.430 13 K N 0.616 121.008 120.400 -0.014 0.000 2.025 13 K HA -0.031 4.299 4.320 0.016 0.000 0.207 13 K C 1.765 178.374 176.600 0.015 0.000 1.049 13 K CA 0.756 57.037 56.287 -0.010 0.000 0.933 13 K CB 0.055 32.543 32.500 -0.020 0.000 0.714 13 K HN -0.022 nan 8.250 nan 0.000 0.438 14 I N 1.756 122.347 120.570 0.035 0.000 2.264 14 I HA -0.255 3.924 4.170 0.016 0.000 0.248 14 I C 2.381 178.513 176.117 0.025 0.000 1.111 14 I CA 0.922 62.242 61.300 0.034 0.000 1.382 14 I CB -1.207 36.814 38.000 0.035 0.000 1.060 14 I HN 0.285 nan 8.210 nan 0.000 0.418 15 L N 1.622 122.856 121.223 0.019 0.000 2.056 15 L HA -0.005 4.345 4.340 0.016 0.000 0.207 15 L C 2.408 179.279 176.870 0.002 0.000 1.078 15 L CA 2.144 56.992 54.840 0.014 0.000 0.749 15 L CB -1.296 40.769 42.059 0.009 0.000 0.901 15 L HN 0.190 nan 8.230 nan 0.000 0.433 16 G N -0.611 108.187 108.800 -0.004 0.000 2.442 16 G HA2 -0.325 3.645 3.960 0.016 0.000 0.219 16 G HA3 -0.325 3.645 3.960 0.016 0.000 0.219 16 G C 1.391 176.282 174.900 -0.015 0.000 1.141 16 G CA 1.051 46.143 45.100 -0.014 0.000 0.763 16 G HN 0.620 nan 8.290 nan 0.000 0.554 17 N N 0.300 118.998 118.700 -0.002 0.000 2.166 17 N HA -0.097 4.653 4.740 0.016 0.000 0.186 17 N C 2.007 177.511 175.510 -0.009 0.000 1.019 17 N CA 0.982 54.033 53.050 0.000 0.000 0.856 17 N CB -0.042 38.458 38.487 0.022 0.000 0.993 17 N HN 0.231 nan 8.380 nan 0.000 0.426 18 E N 1.102 121.306 120.200 0.007 0.000 2.106 18 E HA -0.096 4.264 4.350 0.016 0.000 0.192 18 E C 2.131 178.702 176.600 -0.048 0.000 0.984 18 E CA 0.611 57.015 56.400 0.007 0.000 0.806 18 E CB -0.188 29.541 29.700 0.048 0.000 0.750 18 E HN 0.464 nan 8.360 nan 0.000 0.458 19 L N 0.380 121.576 121.223 -0.046 0.000 2.141 19 L HA -0.096 4.254 4.340 0.016 0.000 0.209 19 L C 2.455 179.269 176.870 -0.093 0.000 1.094 19 L CA 0.651 55.452 54.840 -0.065 0.000 0.763 19 L CB -0.324 41.705 42.059 -0.050 0.000 0.908 19 L HN 0.063 nan 8.230 nan 0.000 0.437 20 I N -0.137 120.376 120.570 -0.094 0.000 2.233 20 I HA -0.231 3.949 4.170 0.016 0.000 0.243 20 I C 2.808 178.801 176.117 -0.207 0.000 1.093 20 I CA 1.131 62.363 61.300 -0.114 0.000 1.380 20 I CB -0.444 37.508 38.000 -0.081 0.000 1.067 20 I HN 0.164 nan 8.210 nan 0.000 0.413 21 A N 1.058 123.713 122.820 -0.274 0.000 1.902 21 A HA -0.162 4.167 4.320 0.016 0.000 0.217 21 A C 2.310 179.506 177.584 -0.646 0.000 1.181 21 A CA 1.413 53.065 52.037 -0.642 0.000 0.623 21 A CB -0.841 17.858 19.000 -0.503 0.000 0.818 21 A HN 0.353 nan 8.150 nan 0.000 0.443 22 I N 0.099 120.492 120.570 -0.296 0.000 2.118 22 I HA -0.331 3.849 4.170 0.016 0.000 0.241 22 I C 2.235 178.295 176.117 -0.093 0.000 1.070 22 I CA 1.700 62.906 61.300 -0.156 0.000 1.327 22 I CB -0.474 37.461 38.000 -0.109 0.000 1.034 22 I HN 0.310 nan 8.210 nan 0.000 0.405 23 N N 0.285 118.916 118.700 -0.116 0.000 2.142 23 N HA -0.223 4.527 4.740 0.016 0.000 0.186 23 N C 1.726 177.200 175.510 -0.060 0.000 1.023 23 N CA 1.074 54.087 53.050 -0.061 0.000 0.852 23 N CB -0.400 38.040 38.487 -0.078 0.000 0.998 23 N HN 0.423 nan 8.380 nan 0.000 0.424 24 Q N -0.449 119.250 119.800 -0.168 0.000 2.020 24 Q HA -0.174 4.176 4.340 0.016 0.000 0.202 24 Q C 1.324 177.284 176.000 -0.068 0.000 0.982 24 Q CA 1.392 57.069 55.803 -0.211 0.000 0.838 24 Q CB -0.132 28.478 28.738 -0.214 0.000 0.899 24 Q HN 0.370 nan 8.270 nan 0.000 0.423 25 Y N -0.538 119.777 120.300 0.025 0.000 2.224 25 Y HA -0.171 4.386 4.550 0.011 0.000 0.289 25 Y C 2.022 178.017 175.900 0.157 0.000 1.146 25 Y CA 0.538 58.727 58.100 0.148 0.000 1.182 25 Y CB -1.125 37.461 38.460 0.210 0.000 0.983 25 Y HN 0.209 nan 8.280 nan 0.000 0.524 26 F N -0.011 120.036 119.950 0.163 0.000 2.102 26 F HA -0.209 4.325 4.527 0.013 0.000 0.298 26 F C 2.292 178.152 175.800 0.100 0.000 1.105 26 F CA 1.118 59.199 58.000 0.136 0.000 1.239 26 F CB -0.414 38.627 39.000 0.068 0.000 0.991 26 F HN 0.058 nan 8.300 nan 0.000 0.474 27 L N -0.089 121.244 121.223 0.183 0.000 2.056 27 L HA -0.217 4.133 4.340 0.016 0.000 0.207 27 L C 2.303 179.164 176.870 -0.015 0.000 1.078 27 L CA 2.060 56.929 54.840 0.048 0.000 0.749 27 L CB -1.181 40.867 42.059 -0.018 0.000 0.901 27 L HN 0.227 nan 8.230 nan 0.000 0.433 28 H N -1.724 117.309 119.070 -0.062 0.000 2.319 28 H HA -0.171 4.391 4.556 0.010 0.000 0.299 28 H C 2.451 177.686 175.328 -0.155 0.000 1.092 28 H CA 1.195 57.087 56.048 -0.260 0.000 1.302 28 H CB -0.039 29.602 29.762 -0.201 0.000 1.373 28 H HN 0.484 nan 8.280 nan 0.000 0.497 29 S N 0.499 116.324 115.700 0.208 0.000 2.372 29 S HA -0.225 4.255 4.470 0.016 0.000 0.227 29 S C 2.146 176.769 174.600 0.040 0.000 1.044 29 S CA 1.527 59.853 58.200 0.211 0.000 1.050 29 S CB -0.009 63.206 63.200 0.024 0.000 0.901 29 S HN 0.222 nan 8.310 nan 0.000 0.447 30 R N 0.256 120.680 120.500 -0.126 0.000 2.193 30 R HA 0.332 4.682 4.340 0.016 0.000 0.213 30 R C 2.292 178.473 176.300 -0.199 0.000 1.055 30 R CA 0.924 56.935 56.100 -0.149 0.000 0.995 30 R CB -0.590 29.625 30.300 -0.142 0.000 0.893 30 R HN 0.521 nan 8.270 nan 0.000 0.459 31 M N -1.588 117.823 119.600 -0.316 0.000 2.099 31 M HA -0.159 4.331 4.480 0.016 0.000 0.262 31 M C 1.356 177.204 176.300 -0.753 0.000 1.067 31 M CA 1.377 56.254 55.300 -0.706 0.000 1.124 31 M CB -0.236 31.852 32.600 -0.852 0.000 1.353 31 M HN 0.161 nan 8.290 nan 0.000 0.410 32 W N 1.235 122.370 121.300 -0.276 0.000 2.338 32 W HA -0.146 4.527 4.660 0.022 0.000 0.304 32 W C 2.018 178.558 176.519 0.035 0.000 1.212 32 W CA 1.326 58.689 57.345 0.030 0.000 1.264 32 W CB -1.481 28.051 29.460 0.119 0.000 1.142 32 W HN 0.434 nan 8.180 nan 0.000 0.512 33 N N 0.275 119.082 118.700 0.177 0.000 2.043 33 N HA -0.230 4.520 4.740 0.016 0.000 0.193 33 N C 1.317 176.864 175.510 0.061 0.000 1.037 33 N CA 1.767 54.874 53.050 0.095 0.000 0.851 33 N CB -0.647 37.849 38.487 0.015 0.000 1.027 33 N HN 0.038 nan 8.380 nan 0.000 0.422 34 D N -0.005 120.365 120.400 -0.051 0.000 2.190 34 D HA -0.181 4.469 4.640 0.016 0.000 0.200 34 D C 1.091 177.443 176.300 0.087 0.000 0.992 34 D CA 0.931 54.893 54.000 -0.064 0.000 0.854 34 D CB 0.048 40.715 40.800 -0.223 0.000 0.936 34 D HN 0.334 nan 8.370 nan 0.000 0.462 35 W N 0.118 121.474 121.300 0.095 0.000 3.047 35 W HA 0.362 5.028 4.660 0.011 0.000 0.250 35 W C 1.787 178.362 176.519 0.094 0.000 1.314 35 W CA 0.932 58.335 57.345 0.098 0.000 1.540 35 W CB -0.497 29.046 29.460 0.137 0.000 1.127 35 W HN 0.227 nan 8.180 nan 0.000 0.679 36 G N 0.685 109.660 108.800 0.292 0.000 2.148 36 G HA2 -0.312 3.658 3.960 0.016 0.000 0.254 36 G HA3 -0.312 3.658 3.960 0.016 0.000 0.254 36 G C 0.230 175.237 174.900 0.179 0.000 0.981 36 G CA -0.052 45.166 45.100 0.196 0.000 0.670 36 G HN 0.215 nan 8.290 nan 0.000 0.528 37 L N 0.657 122.038 121.223 0.264 0.000 2.536 37 L HA 0.267 4.617 4.340 0.016 0.000 0.242 37 L C 1.833 178.784 176.870 0.136 0.000 1.280 37 L CA -0.464 54.491 54.840 0.192 0.000 1.221 37 L CB 0.169 42.406 42.059 0.297 0.000 1.449 37 L HN 0.121 nan 8.230 nan 0.000 0.405 38 K N 0.365 120.825 120.400 0.100 0.000 2.288 38 K HA -0.084 4.245 4.320 0.016 0.000 0.201 38 K C 1.866 178.501 176.600 0.059 0.000 1.048 38 K CA 0.623 56.962 56.287 0.087 0.000 0.956 38 K CB 0.172 32.719 32.500 0.079 0.000 0.746 38 K HN 0.383 nan 8.250 nan 0.000 0.461 39 R N 1.068 121.590 120.500 0.038 0.000 2.090 39 R HA 0.020 4.369 4.340 0.016 0.000 0.228 39 R C 2.291 178.627 176.300 0.060 0.000 1.110 39 R CA 0.683 56.811 56.100 0.047 0.000 0.973 39 R CB -0.087 30.217 30.300 0.006 0.000 0.869 39 R HN 0.084 nan 8.270 nan 0.000 0.440 40 L N -0.827 120.354 121.223 -0.070 0.000 2.027 40 L HA -0.062 4.288 4.340 0.016 0.000 0.206 40 L C 2.470 179.275 176.870 -0.109 0.000 1.074 40 L CA 1.436 56.057 54.840 -0.364 0.000 0.745 40 L CB -0.727 40.670 42.059 -1.104 0.000 0.898 40 L HN 0.399 nan 8.230 nan 0.000 0.433 41 G N -0.374 108.486 108.800 0.100 0.000 2.529 41 G HA2 -0.366 3.604 3.960 0.016 0.000 0.219 41 G HA3 -0.366 3.604 3.960 0.016 0.000 0.219 41 G C 1.699 176.706 174.900 0.179 0.000 1.177 41 G CA 1.070 46.317 45.100 0.244 0.000 0.773 41 G HN 0.503 nan 8.290 nan 0.000 0.573 42 A N -0.402 122.488 122.820 0.116 0.000 1.877 42 A HA -0.124 4.206 4.320 0.016 0.000 0.216 42 A C 2.196 179.878 177.584 0.163 0.000 1.186 42 A CA 1.936 54.040 52.037 0.113 0.000 0.620 42 A CB -0.852 18.182 19.000 0.057 0.000 0.822 42 A HN 0.505 nan 8.150 nan 0.000 0.443 43 H N -0.488 118.603 119.070 0.035 0.000 2.387 43 H HA -0.122 4.443 4.556 0.015 0.000 0.299 43 H C 2.035 177.355 175.328 -0.014 0.000 1.090 43 H CA 2.019 58.038 56.048 -0.049 0.000 1.332 43 H CB 0.008 29.693 29.762 -0.128 0.000 1.386 43 H HN 0.569 nan 8.280 nan 0.000 0.516 44 E N -0.036 120.317 120.200 0.256 0.000 2.204 44 E HA -0.175 4.185 4.350 0.016 0.000 0.194 44 E C 2.117 178.858 176.600 0.234 0.000 0.989 44 E CA 0.868 57.439 56.400 0.284 0.000 0.824 44 E CB -0.518 29.496 29.700 0.524 0.000 0.756 44 E HN 0.520 nan 8.360 nan 0.000 0.477 45 Y N -0.205 120.146 120.300 0.085 0.000 2.181 45 Y HA -0.239 4.321 4.550 0.016 0.000 0.288 45 Y C 2.265 178.203 175.900 0.063 0.000 1.146 45 Y CA 2.445 60.567 58.100 0.036 0.000 1.164 45 Y CB -0.669 37.777 38.460 -0.023 0.000 0.982 45 Y HN 0.300 nan 8.280 nan 0.000 0.515 46 H N 0.069 119.061 119.070 -0.128 0.000 2.387 46 H HA -0.137 4.428 4.556 0.015 0.000 0.299 46 H C 1.956 177.112 175.328 -0.286 0.000 1.099 46 H CA 2.221 58.113 56.048 -0.261 0.000 1.315 46 H CB 0.041 29.607 29.762 -0.327 0.000 1.380 46 H HN 0.408 nan 8.280 nan 0.000 0.513 47 E N -0.304 119.809 120.200 -0.145 0.000 2.106 47 E HA -0.150 4.210 4.350 0.016 0.000 0.192 47 E C 2.414 179.027 176.600 0.020 0.000 0.984 47 E CA 0.956 57.242 56.400 -0.190 0.000 0.806 47 E CB -0.327 29.175 29.700 -0.331 0.000 0.750 47 E HN 0.396 nan 8.360 nan 0.000 0.458 48 S N 0.703 116.462 115.700 0.099 0.000 2.356 48 S HA -0.105 4.374 4.470 0.016 0.000 0.223 48 S C 2.038 176.575 174.600 -0.105 0.000 1.032 48 S CA 0.590 58.859 58.200 0.116 0.000 1.005 48 S CB -0.052 63.268 63.200 0.199 0.000 0.867 48 S HN 0.086 nan 8.310 nan 0.000 0.449 49 I N 2.291 122.686 120.570 -0.291 0.000 2.208 49 I HA -0.166 4.014 4.170 0.016 0.000 0.245 49 I C 1.952 177.866 176.117 -0.339 0.000 1.097 49 I CA 1.548 62.639 61.300 -0.348 0.000 1.363 49 I CB -1.600 36.118 38.000 -0.469 0.000 1.051 49 I HN 0.306 nan 8.210 nan 0.000 0.413 50 D N 0.681 120.832 120.400 -0.414 0.000 2.178 50 D HA -0.158 4.491 4.640 0.016 0.000 0.201 50 D C 2.120 178.059 176.300 -0.602 0.000 0.980 50 D CA 0.897 54.605 54.000 -0.488 0.000 0.842 50 D CB -0.065 40.457 40.800 -0.463 0.000 0.948 50 D HN 0.380 nan 8.370 nan 0.000 0.472 51 E N -0.093 119.914 120.200 -0.322 0.000 2.158 51 E HA 0.003 4.363 4.350 0.016 0.000 0.191 51 E C 2.235 178.751 176.600 -0.140 0.000 0.982 51 E CA 0.191 56.476 56.400 -0.190 0.000 0.823 51 E CB -0.204 29.483 29.700 -0.022 0.000 0.766 51 E HN 0.419 nan 8.360 nan 0.000 0.468 52 M N 0.705 120.214 119.600 -0.152 0.000 2.106 52 M HA -0.193 4.297 4.480 0.016 0.000 0.259 52 M C 2.116 178.352 176.300 -0.107 0.000 1.068 52 M CA 1.636 56.865 55.300 -0.118 0.000 1.100 52 M CB -0.404 32.119 32.600 -0.129 0.000 1.351 52 M HN -0.031 nan 8.290 nan 0.000 0.404 53 K N -0.793 119.505 120.400 -0.170 0.000 2.103 53 K HA -0.092 4.238 4.320 0.016 0.000 0.204 53 K C 1.679 178.276 176.600 -0.006 0.000 1.052 53 K CA 1.145 57.366 56.287 -0.110 0.000 0.945 53 K CB -0.281 32.132 32.500 -0.144 0.000 0.722 53 K HN 0.523 nan 8.250 nan 0.000 0.443 54 H N 0.291 119.346 119.070 -0.025 0.000 2.290 54 H HA -0.132 4.433 4.556 0.014 0.000 0.298 54 H C 2.242 177.565 175.328 -0.009 0.000 1.087 54 H CA 0.870 56.913 56.048 -0.008 0.000 1.291 54 H CB -0.051 29.716 29.762 0.008 0.000 1.369 54 H HN 0.265 nan 8.280 nan 0.000 0.492 55 A N 1.115 123.999 122.820 0.107 0.000 1.903 55 A HA -0.307 4.023 4.320 0.016 0.000 0.219 55 A C 2.080 179.682 177.584 0.029 0.000 1.191 55 A CA 2.166 54.230 52.037 0.045 0.000 0.638 55 A CB -0.638 18.366 19.000 0.005 0.000 0.823 55 A HN 0.439 nan 8.150 nan 0.000 0.451 56 D N -0.670 119.739 120.400 0.016 0.000 2.133 56 D HA -0.157 4.493 4.640 0.016 0.000 0.195 56 D C 1.938 178.251 176.300 0.021 0.000 0.997 56 D CA 1.690 55.695 54.000 0.008 0.000 0.840 56 D CB -0.187 40.609 40.800 -0.006 0.000 0.947 56 D HN 0.513 nan 8.370 nan 0.000 0.452 57 K N -0.583 119.840 120.400 0.038 0.000 2.057 57 K HA -0.026 4.304 4.320 0.016 0.000 0.206 57 K C 2.334 178.956 176.600 0.037 0.000 1.050 57 K CA 0.632 56.941 56.287 0.037 0.000 0.935 57 K CB -0.063 32.469 32.500 0.052 0.000 0.715 57 K HN 0.183 nan 8.250 nan 0.000 0.439 58 L N 0.600 121.848 121.223 0.041 0.000 2.093 58 L HA -0.167 4.183 4.340 0.016 0.000 0.208 58 L C 2.229 179.120 176.870 0.036 0.000 1.085 58 L CA 1.069 55.931 54.840 0.037 0.000 0.755 58 L CB -0.327 41.753 42.059 0.034 0.000 0.904 58 L HN 0.162 nan 8.230 nan 0.000 0.435 59 I N -0.351 120.236 120.570 0.029 0.000 2.226 59 I HA -0.264 3.916 4.170 0.016 0.000 0.245 59 I C 2.432 178.571 176.117 0.037 0.000 1.100 59 I CA 1.310 62.624 61.300 0.025 0.000 1.374 59 I CB -0.187 37.821 38.000 0.014 0.000 1.057 59 I HN 0.279 nan 8.210 nan 0.000 0.413 60 E N 0.244 120.466 120.200 0.037 0.000 2.077 60 E HA -0.271 4.088 4.350 0.016 0.000 0.193 60 E C 2.219 178.871 176.600 0.086 0.000 0.989 60 E CA 1.034 57.462 56.400 0.046 0.000 0.800 60 E CB -0.087 29.625 29.700 0.020 0.000 0.746 60 E HN 0.237 nan 8.360 nan 0.000 0.452 61 R N 1.083 121.633 120.500 0.083 0.000 2.075 61 R HA -0.075 4.275 4.340 0.016 0.000 0.232 61 R C 2.051 178.440 176.300 0.148 0.000 1.126 61 R CA 1.060 57.243 56.100 0.138 0.000 0.963 61 R CB -0.334 30.024 30.300 0.097 0.000 0.858 61 R HN 0.131 nan 8.270 nan 0.000 0.435 62 I N -0.001 120.619 120.570 0.083 0.000 2.226 62 I HA -0.264 3.916 4.170 0.016 0.000 0.245 62 I C 1.601 177.749 176.117 0.051 0.000 1.100 62 I CA 0.752 62.082 61.300 0.051 0.000 1.374 62 I CB -0.234 37.782 38.000 0.026 0.000 1.057 62 I HN 0.178 nan 8.210 nan 0.000 0.413 63 L N -0.225 121.040 121.223 0.070 0.000 2.141 63 L HA -0.203 4.147 4.340 0.016 0.000 0.209 63 L C 2.242 179.175 176.870 0.106 0.000 1.094 63 L CA 1.725 56.605 54.840 0.066 0.000 0.763 63 L CB -1.209 40.888 42.059 0.064 0.000 0.908 63 L HN 0.232 nan 8.230 nan 0.000 0.437 64 F N -0.162 119.788 119.950 -0.001 0.000 2.186 64 F HA -0.140 4.396 4.527 0.016 0.000 0.299 64 F C 1.964 177.764 175.800 0.000 0.000 1.090 64 F CA 1.272 59.272 58.000 0.001 0.000 1.307 64 F CB -0.249 38.754 39.000 0.004 0.000 1.019 64 F HN -0.021 nan 8.300 nan 0.000 0.489 65 L N 0.606 121.718 121.223 -0.185 0.000 2.622 65 L HA -0.036 4.314 4.340 0.016 0.000 0.233 65 L C 0.529 177.292 176.870 -0.179 0.000 1.156 65 L CA 0.625 55.308 54.840 -0.263 0.000 0.866 65 L CB -0.693 41.308 42.059 -0.096 0.000 0.980 65 L HN 0.150 nan 8.230 nan 0.000 0.448 66 E N -0.388 119.735 120.200 -0.129 0.000 2.637 66 E HA -0.160 4.200 4.350 0.016 0.000 0.265 66 E C 0.647 177.214 176.600 -0.055 0.000 1.073 66 E CA 0.770 57.121 56.400 -0.082 0.000 0.778 66 E CB -1.672 27.970 29.700 -0.097 0.000 1.362 66 E HN 0.576 nan 8.360 nan 0.000 0.413 67 G N -0.077 108.698 108.800 -0.041 0.000 2.557 67 G HA2 0.574 4.544 3.960 0.016 0.000 0.292 67 G HA3 0.574 4.544 3.960 0.016 0.000 0.292 67 G C 0.064 174.953 174.900 -0.018 0.000 1.237 67 G CA -0.730 44.352 45.100 -0.029 0.000 0.978 67 G HN 0.053 nan 8.290 nan 0.000 0.498 68 L N 1.372 122.584 121.223 -0.018 0.000 2.276 68 L HA 0.295 4.645 4.340 0.016 0.000 0.286 68 L C -2.201 174.662 176.870 -0.012 0.000 1.024 68 L CA -1.655 53.177 54.840 -0.014 0.000 0.826 68 L CB 2.107 44.156 42.059 -0.017 0.000 1.211 68 L HN 0.266 nan 8.230 nan 0.000 0.422 69 P HA 0.043 nan 4.420 nan 0.000 0.271 69 P C -0.772 176.521 177.300 -0.011 0.000 1.220 69 P CA -0.229 62.868 63.100 -0.006 0.000 0.768 69 P CB 0.481 32.181 31.700 -0.000 0.000 0.848 70 N N 3.377 122.069 118.700 -0.014 0.000 2.462 70 N HA 0.144 4.894 4.740 0.016 0.000 0.242 70 N C -0.346 175.153 175.510 -0.018 0.000 1.010 70 N CA -0.151 52.889 53.050 -0.018 0.000 0.939 70 N CB 0.026 38.500 38.487 -0.021 0.000 1.127 70 N HN 0.145 nan 8.380 nan 0.000 0.509 71 L N 2.753 123.964 121.223 -0.020 0.000 2.769 71 L HA 0.282 4.632 4.340 0.016 0.000 0.240 71 L C 1.693 178.547 176.870 -0.026 0.000 1.163 71 L CA 0.156 54.982 54.840 -0.023 0.000 0.962 71 L CB 0.321 42.366 42.059 -0.024 0.000 1.258 71 L HN 0.517 nan 8.230 nan 0.000 0.513 72 Q N -0.199 119.586 119.800 -0.024 0.000 2.297 72 Q HA 0.064 4.414 4.340 0.016 0.000 0.203 72 Q C -0.152 175.833 176.000 -0.025 0.000 0.931 72 Q CA 0.834 56.623 55.803 -0.024 0.000 0.885 72 Q CB 0.437 29.163 28.738 -0.021 0.000 0.991 72 Q HN 0.211 nan 8.270 nan 0.000 0.498 73 D N 0.818 121.203 120.400 -0.025 0.000 2.316 73 D HA 0.261 4.910 4.640 0.016 0.000 0.245 73 D C -1.113 175.171 176.300 -0.027 0.000 1.171 73 D CA -0.123 53.862 54.000 -0.025 0.000 0.856 73 D CB 1.052 41.837 40.800 -0.024 0.000 1.090 73 D HN 0.142 nan 8.370 nan 0.000 0.476 74 L N 2.686 123.892 121.223 -0.028 0.000 2.319 74 L HA 0.602 4.952 4.340 0.016 0.000 0.281 74 L C 0.510 177.363 176.870 -0.029 0.000 1.005 74 L CA -0.358 54.463 54.840 -0.032 0.000 0.828 74 L CB 1.532 43.569 42.059 -0.036 0.000 1.227 74 L HN 0.359 nan 8.230 nan 0.000 0.415 75 G N 2.584 111.366 108.800 -0.029 0.000 2.553 75 G HA2 0.198 4.168 3.960 0.016 0.000 0.278 75 G HA3 0.198 4.168 3.960 0.016 0.000 0.278 75 G C -0.762 174.123 174.900 -0.025 0.000 1.349 75 G CA -0.674 44.411 45.100 -0.024 0.000 1.037 75 G HN 0.624 nan 8.290 nan 0.000 0.508 76 K N -0.376 120.013 120.400 -0.018 0.000 2.378 76 K HA 0.233 4.563 4.320 0.016 0.000 0.288 76 K C -0.249 176.338 176.600 -0.020 0.000 1.057 76 K CA -0.303 55.975 56.287 -0.015 0.000 0.971 76 K CB 0.076 32.573 32.500 -0.005 0.000 0.975 76 K HN 0.076 nan 8.250 nan 0.000 0.475 77 L N 5.536 126.742 121.223 -0.029 0.000 2.410 77 L HA 0.191 4.541 4.340 0.016 0.000 0.273 77 L C -0.099 176.762 176.870 -0.015 0.000 1.152 77 L CA 0.432 55.248 54.840 -0.040 0.000 0.855 77 L CB 0.343 42.367 42.059 -0.058 0.000 1.129 77 L HN 0.543 nan 8.230 nan 0.000 0.463 78 L N 5.424 126.648 121.223 0.001 0.000 2.270 78 L HA 0.379 4.729 4.340 0.016 0.000 0.286 78 L C -0.509 176.411 176.870 0.084 0.000 1.059 78 L CA -0.268 54.602 54.840 0.050 0.000 0.839 78 L CB 0.393 42.501 42.059 0.082 0.000 1.221 78 L HN 0.369 nan 8.230 nan 0.000 0.431 79 I N 2.870 123.495 120.570 0.091 0.000 2.355 79 I HA 0.380 4.559 4.170 0.016 0.000 0.288 79 I C 0.832 177.075 176.117 0.209 0.000 0.999 79 I CA -0.097 61.305 61.300 0.171 0.000 1.163 79 I CB 1.394 39.431 38.000 0.061 0.000 1.316 79 I HN 0.468 nan 8.210 nan 0.000 0.454 80 G N 4.835 113.816 108.800 0.300 0.000 2.547 80 G HA2 0.479 4.449 3.960 0.016 0.000 0.291 80 G HA3 0.479 4.449 3.960 0.016 0.000 0.291 80 G C 0.416 175.356 174.900 0.067 0.000 1.211 80 G CA -0.262 44.890 45.100 0.086 0.000 0.950 80 G HN 0.762 nan 8.290 nan 0.000 0.504 81 E N -1.428 118.813 120.200 0.069 0.000 2.601 81 E HA 0.119 4.479 4.350 0.016 0.000 0.219 81 E C -0.146 176.552 176.600 0.164 0.000 0.964 81 E CA -0.455 56.025 56.400 0.134 0.000 1.050 81 E CB 0.223 29.987 29.700 0.107 0.000 1.068 81 E HN 0.449 nan 8.360 nan 0.000 0.496 82 N N -0.106 118.644 118.700 0.084 0.000 2.732 82 N HA 0.008 4.758 4.740 0.016 0.000 0.259 82 N C 0.627 176.191 175.510 0.091 0.000 1.402 82 N CA -0.072 52.993 53.050 0.025 0.000 0.829 82 N CB 1.182 39.637 38.487 -0.054 0.000 1.495 82 N HN -0.122 nan 8.380 nan 0.000 0.511 83 T N -1.740 112.926 114.554 0.187 0.000 2.833 83 T HA -0.189 4.171 4.350 0.016 0.000 0.269 83 T C 1.238 176.081 174.700 0.238 0.000 1.054 83 T CA 1.734 64.092 62.100 0.429 0.000 1.135 83 T CB -0.338 68.991 68.868 0.768 0.000 0.869 83 T HN 0.545 nan 8.240 nan 0.000 0.466 84 Q N 0.266 120.120 119.800 0.090 0.000 2.050 84 Q HA -0.083 4.266 4.340 0.016 0.000 0.202 84 Q C 2.508 178.520 176.000 0.020 0.000 0.980 84 Q CA 1.791 57.605 55.803 0.018 0.000 0.840 84 Q CB -0.109 28.617 28.738 -0.019 0.000 0.898 84 Q HN 0.697 nan 8.270 nan 0.000 0.424 85 E N -0.050 120.162 120.200 0.019 0.000 2.077 85 E HA -0.205 4.155 4.350 0.016 0.000 0.193 85 E C 1.986 178.590 176.600 0.007 0.000 0.989 85 E CA 1.193 57.602 56.400 0.016 0.000 0.800 85 E CB 0.008 29.719 29.700 0.018 0.000 0.746 85 E HN 0.356 nan 8.360 nan 0.000 0.452 86 M N 0.217 119.776 119.600 -0.068 0.000 2.080 86 M HA -0.210 4.280 4.480 0.016 0.000 0.260 86 M C 2.287 178.584 176.300 -0.006 0.000 1.068 86 M CA 1.420 56.541 55.300 -0.299 0.000 1.109 86 M CB -0.286 31.863 32.600 -0.752 0.000 1.342 86 M HN 0.134 nan 8.290 nan 0.000 0.405 87 L N -0.492 120.808 121.223 0.128 0.000 2.046 87 L HA -0.227 4.122 4.340 0.016 0.000 0.208 87 L C 2.676 179.588 176.870 0.070 0.000 1.077 87 L CA 1.136 56.055 54.840 0.133 0.000 0.747 87 L CB -0.676 41.411 42.059 0.048 0.000 0.896 87 L HN 0.309 nan 8.230 nan 0.000 0.432 88 Q N -0.297 119.529 119.800 0.044 0.000 2.079 88 Q HA -0.167 4.183 4.340 0.016 0.000 0.200 88 Q C 2.330 178.370 176.000 0.067 0.000 0.974 88 Q CA 1.953 57.776 55.803 0.033 0.000 0.840 88 Q CB -0.508 28.240 28.738 0.017 0.000 0.898 88 Q HN 0.479 nan 8.270 nan 0.000 0.430 89 C N 0.819 120.182 119.300 0.105 0.000 2.429 89 C HA -0.123 4.347 4.460 0.016 0.000 0.277 89 C C 2.074 177.184 174.990 0.201 0.000 1.262 89 C CA 0.900 60.011 59.018 0.155 0.000 1.733 89 C CB -0.973 26.905 27.740 0.230 0.000 2.010 89 C HN 0.573 nan 8.230 nan 0.000 0.483 90 D N 0.570 121.120 120.400 0.251 0.000 2.117 90 D HA -0.112 4.538 4.640 0.016 0.000 0.197 90 D C 1.880 178.241 176.300 0.103 0.000 0.987 90 D CA 0.891 55.050 54.000 0.265 0.000 0.829 90 D CB -0.558 40.347 40.800 0.175 0.000 0.961 90 D HN 0.333 nan 8.370 nan 0.000 0.460 91 L N 0.957 122.210 121.223 0.049 0.000 2.093 91 L HA -0.079 4.270 4.340 0.016 0.000 0.208 91 L C 1.496 178.381 176.870 0.025 0.000 1.085 91 L CA 1.577 56.417 54.840 0.001 0.000 0.755 91 L CB -0.608 41.447 42.059 -0.005 0.000 0.904 91 L HN -0.111 nan 8.230 nan 0.000 0.435 92 N N -0.391 118.339 118.700 0.050 0.000 2.106 92 N HA -0.179 4.570 4.740 0.016 0.000 0.188 92 N C 1.817 177.362 175.510 0.058 0.000 1.029 92 N CA 1.519 54.599 53.050 0.049 0.000 0.848 92 N CB -0.556 37.962 38.487 0.052 0.000 1.007 92 N HN 0.287 nan 8.380 nan 0.000 0.423 93 L N 2.057 123.332 121.223 0.087 0.000 2.043 93 L HA -0.143 4.207 4.340 0.016 0.000 0.212 93 L C 1.977 178.898 176.870 0.085 0.000 1.075 93 L CA 1.734 56.629 54.840 0.093 0.000 0.752 93 L CB -0.456 41.688 42.059 0.142 0.000 0.891 93 L HN 0.119 nan 8.230 nan 0.000 0.432 94 E N -0.625 119.620 120.200 0.074 0.000 2.150 94 E HA -0.181 4.179 4.350 0.016 0.000 0.193 94 E C 2.307 178.937 176.600 0.050 0.000 0.985 94 E CA 1.217 57.650 56.400 0.054 0.000 0.814 94 E CB -0.211 29.467 29.700 -0.037 0.000 0.752 94 E HN 0.528 nan 8.360 nan 0.000 0.466 95 L N 0.564 121.810 121.223 0.038 0.000 2.109 95 L HA -0.132 4.218 4.340 0.016 0.000 0.207 95 L C 2.497 179.389 176.870 0.037 0.000 1.086 95 L CA 0.842 55.703 54.840 0.034 0.000 0.760 95 L CB -0.236 41.839 42.059 0.027 0.000 0.910 95 L HN 0.015 nan 8.230 nan 0.000 0.437 96 K N 0.906 121.330 120.400 0.040 0.000 2.057 96 K HA -0.101 4.228 4.320 0.016 0.000 0.206 96 K C 2.000 178.625 176.600 0.042 0.000 1.050 96 K CA 1.598 57.908 56.287 0.038 0.000 0.935 96 K CB -0.307 32.214 32.500 0.035 0.000 0.715 96 K HN 0.181 nan 8.250 nan 0.000 0.439 97 A N -0.255 122.596 122.820 0.051 0.000 1.902 97 A HA -0.145 4.185 4.320 0.016 0.000 0.217 97 A C 2.374 179.988 177.584 0.050 0.000 1.181 97 A CA 2.255 54.325 52.037 0.055 0.000 0.623 97 A CB -1.263 17.784 19.000 0.077 0.000 0.818 97 A HN 0.443 nan 8.150 nan 0.000 0.443 98 T N -0.643 113.941 114.554 0.050 0.000 2.684 98 T HA -0.161 4.198 4.350 0.016 0.000 0.267 98 T C 2.026 176.747 174.700 0.036 0.000 1.036 98 T CA 1.850 63.975 62.100 0.042 0.000 1.148 98 T CB -0.200 68.695 68.868 0.045 0.000 0.863 98 T HN 0.633 nan 8.240 nan 0.000 0.436 99 K N 0.474 120.896 120.400 0.037 0.000 2.026 99 K HA -0.167 4.163 4.320 0.016 0.000 0.208 99 K C 1.770 178.397 176.600 0.044 0.000 1.048 99 K CA 1.921 58.229 56.287 0.036 0.000 0.929 99 K CB -0.138 32.383 32.500 0.034 0.000 0.713 99 K HN 0.197 nan 8.250 nan 0.000 0.439 100 D N 0.831 121.262 120.400 0.051 0.000 2.144 100 D HA -0.148 4.501 4.640 0.016 0.000 0.199 100 D C 1.906 178.247 176.300 0.067 0.000 0.984 100 D CA 0.643 54.687 54.000 0.072 0.000 0.834 100 D CB -0.104 40.736 40.800 0.067 0.000 0.955 100 D HN 0.133 nan 8.370 nan 0.000 0.465 101 L N 0.883 122.130 121.223 0.040 0.000 2.046 101 L HA -0.096 4.254 4.340 0.016 0.000 0.208 101 L C 2.310 179.179 176.870 -0.002 0.000 1.077 101 L CA 1.489 56.339 54.840 0.015 0.000 0.747 101 L CB -0.781 41.282 42.059 0.008 0.000 0.896 101 L HN 0.018 nan 8.230 nan 0.000 0.432 102 R N -0.587 119.918 120.500 0.008 0.000 2.092 102 R HA -0.151 4.199 4.340 0.016 0.000 0.231 102 R C 2.062 178.353 176.300 -0.015 0.000 1.119 102 R CA 1.185 57.285 56.100 0.000 0.000 0.970 102 R CB -0.167 30.140 30.300 0.012 0.000 0.864 102 R HN 0.464 nan 8.270 nan 0.000 0.440 103 E N 0.458 120.659 120.200 0.003 0.000 2.106 103 E HA -0.134 4.226 4.350 0.016 0.000 0.192 103 E C 1.982 178.478 176.600 -0.173 0.000 0.984 103 E CA 1.040 57.442 56.400 0.003 0.000 0.806 103 E CB -0.024 29.745 29.700 0.116 0.000 0.750 103 E HN 0.356 nan 8.360 nan 0.000 0.458 104 A N 0.856 123.527 122.820 -0.248 0.000 1.930 104 A HA -0.140 4.189 4.320 0.016 0.000 0.217 104 A C 2.114 179.528 177.584 -0.284 0.000 1.175 104 A CA 0.930 52.642 52.037 -0.542 0.000 0.627 104 A CB -0.412 18.475 19.000 -0.188 0.000 0.815 104 A HN 0.142 nan 8.150 nan 0.000 0.443 105 I N -0.741 119.750 120.570 -0.132 0.000 2.353 105 I HA -0.171 4.008 4.170 0.016 0.000 0.248 105 I C 2.311 178.395 176.117 -0.056 0.000 1.119 105 I CA 0.709 61.970 61.300 -0.065 0.000 1.417 105 I CB -0.189 37.796 38.000 -0.024 0.000 1.078 105 I HN 0.136 nan 8.210 nan 0.000 0.421 106 V N 0.414 120.289 119.914 -0.065 0.000 2.332 106 V HA -0.378 3.751 4.120 0.016 0.000 0.248 106 V C 2.402 178.451 176.094 -0.075 0.000 1.055 106 V CA 2.352 64.618 62.300 -0.056 0.000 1.038 106 V CB -0.807 30.986 31.823 -0.050 0.000 0.651 106 V HN 0.488 nan 8.190 nan 0.000 0.450 107 H N -1.573 117.380 119.070 -0.197 0.000 2.357 107 H HA -0.173 4.392 4.556 0.016 0.000 0.301 107 H C 2.380 177.614 175.328 -0.156 0.000 1.082 107 H CA 2.111 58.054 56.048 -0.176 0.000 1.342 107 H CB -0.104 29.508 29.762 -0.250 0.000 1.389 107 H HN 0.454 nan 8.280 nan 0.000 0.511 108 C N 0.488 119.792 119.300 0.007 0.000 2.398 108 C HA -0.157 4.313 4.460 0.016 0.000 0.276 108 C C 2.624 177.543 174.990 -0.119 0.000 1.222 108 C CA 1.584 60.573 59.018 -0.049 0.000 1.746 108 C CB -0.678 27.035 27.740 -0.044 0.000 2.039 108 C HN 0.674 nan 8.230 nan 0.000 0.470 109 E N 0.740 120.898 120.200 -0.070 0.000 2.110 109 E HA -0.225 4.134 4.350 0.016 0.000 0.193 109 E C 2.236 178.765 176.600 -0.118 0.000 0.988 109 E CA 1.528 57.906 56.400 -0.038 0.000 0.804 109 E CB -0.492 29.237 29.700 0.047 0.000 0.745 109 E HN 0.754 nan 8.360 nan 0.000 0.458 110 Q N 0.028 119.729 119.800 -0.166 0.000 2.123 110 Q HA -0.084 4.266 4.340 0.016 0.000 0.199 110 Q C 1.558 177.306 176.000 -0.421 0.000 0.966 110 Q CA 1.762 57.417 55.803 -0.246 0.000 0.845 110 Q CB 0.177 28.755 28.738 -0.266 0.000 0.907 110 Q HN 0.345 nan 8.270 nan 0.000 0.439 111 V N -3.085 116.624 119.914 -0.341 0.000 3.514 111 V HA 0.182 4.312 4.120 0.016 0.000 0.301 111 V C -0.382 175.464 176.094 -0.415 0.000 1.346 111 V CA 0.003 62.083 62.300 -0.366 0.000 1.156 111 V CB -0.570 31.187 31.823 -0.109 0.000 1.029 111 V HN 0.417 nan 8.190 nan 0.000 0.428 112 H N -0.329 118.527 119.070 -0.356 0.000 2.936 112 H HA -0.151 4.415 4.556 0.017 0.000 0.276 112 H C 0.327 175.170 175.328 -0.808 0.000 1.216 112 H CA 1.185 56.763 56.048 -0.783 0.000 1.132 112 H CB -1.873 27.701 29.762 -0.313 0.000 1.303 112 H HN 0.744 nan 8.280 nan 0.000 0.370 113 D N 0.298 120.447 120.400 -0.418 0.000 2.563 113 D HA 0.105 4.754 4.640 0.016 0.000 0.222 113 D C 0.870 177.079 176.300 -0.152 0.000 1.145 113 D CA -0.335 53.552 54.000 -0.190 0.000 1.001 113 D CB -0.489 40.267 40.800 -0.073 0.000 1.049 113 D HN 0.251 nan 8.370 nan 0.000 0.515 114 Y N 0.867 121.216 120.300 0.082 0.000 2.373 114 Y HA -0.091 4.469 4.550 0.016 0.000 0.293 114 Y C 2.337 178.265 175.900 0.047 0.000 1.129 114 Y CA 0.230 58.366 58.100 0.060 0.000 1.226 114 Y CB -0.185 38.308 38.460 0.054 0.000 1.000 114 Y HN 0.200 nan 8.280 nan 0.000 0.549 115 V N -1.316 118.708 119.914 0.183 0.000 2.453 115 V HA -0.228 3.902 4.120 0.016 0.000 0.247 115 V C 2.169 178.315 176.094 0.086 0.000 1.048 115 V CA 1.998 64.370 62.300 0.120 0.000 1.049 115 V CB -0.713 31.176 31.823 0.110 0.000 0.672 115 V HN 0.319 nan 8.190 nan 0.000 0.457 116 S N -0.293 115.453 115.700 0.077 0.000 2.383 116 S HA -0.200 4.279 4.470 0.016 0.000 0.227 116 S C 2.090 176.713 174.600 0.037 0.000 1.026 116 S CA 1.669 59.900 58.200 0.051 0.000 0.981 116 S CB -0.348 62.875 63.200 0.037 0.000 0.818 116 S HN 0.606 nan 8.310 nan 0.000 0.472 117 R N 1.383 121.913 120.500 0.049 0.000 2.081 117 R HA -0.138 4.211 4.340 0.016 0.000 0.235 117 R C 1.875 178.205 176.300 0.049 0.000 1.131 117 R CA 1.889 58.018 56.100 0.048 0.000 0.960 117 R CB -0.436 29.918 30.300 0.090 0.000 0.856 117 R HN 0.302 nan 8.270 nan 0.000 0.436 118 D N 0.204 120.643 120.400 0.066 0.000 2.097 118 D HA -0.189 4.461 4.640 0.016 0.000 0.195 118 D C 1.997 178.313 176.300 0.026 0.000 0.989 118 D CA 1.179 55.208 54.000 0.048 0.000 0.827 118 D CB -0.056 40.776 40.800 0.053 0.000 0.966 118 D HN 0.252 nan 8.370 nan 0.000 0.456 119 L N 0.101 121.339 121.223 0.024 0.000 1.990 119 L HA -0.194 4.156 4.340 0.016 0.000 0.213 119 L C 2.255 179.116 176.870 -0.015 0.000 1.072 119 L CA 1.291 56.136 54.840 0.008 0.000 0.755 119 L CB -0.279 41.789 42.059 0.016 0.000 0.889 119 L HN 0.232 nan 8.230 nan 0.000 0.432 120 L N -0.449 120.767 121.223 -0.011 0.000 2.141 120 L HA -0.224 4.126 4.340 0.016 0.000 0.209 120 L C 2.921 179.772 176.870 -0.032 0.000 1.094 120 L CA 1.246 56.068 54.840 -0.029 0.000 0.763 120 L CB -0.595 41.453 42.059 -0.019 0.000 0.908 120 L HN 0.195 nan 8.230 nan 0.000 0.437 121 K N -0.117 120.277 120.400 -0.010 0.000 2.057 121 K HA -0.175 4.155 4.320 0.016 0.000 0.206 121 K C 1.559 178.153 176.600 -0.011 0.000 1.050 121 K CA 1.737 58.023 56.287 -0.003 0.000 0.935 121 K CB -0.480 32.029 32.500 0.014 0.000 0.715 121 K HN 0.411 nan 8.250 nan 0.000 0.439 122 D N 0.357 120.749 120.400 -0.014 0.000 2.144 122 D HA -0.044 4.605 4.640 0.016 0.000 0.199 122 D C 1.969 178.231 176.300 -0.062 0.000 0.984 122 D CA 1.645 55.637 54.000 -0.014 0.000 0.834 122 D CB -0.256 40.545 40.800 0.002 0.000 0.955 122 D HN 0.435 nan 8.370 nan 0.000 0.465 123 I N 0.499 120.979 120.570 -0.150 0.000 2.286 123 I HA -0.233 3.947 4.170 0.016 0.000 0.248 123 I C 2.317 178.323 176.117 -0.185 0.000 1.115 123 I CA 0.443 61.525 61.300 -0.364 0.000 1.392 123 I CB -0.067 37.681 38.000 -0.421 0.000 1.065 123 I HN 0.001 nan 8.210 nan 0.000 0.418 124 L N 0.944 122.120 121.223 -0.079 0.000 2.056 124 L HA -0.213 4.137 4.340 0.016 0.000 0.207 124 L C 2.400 179.283 176.870 0.022 0.000 1.078 124 L CA 1.925 56.756 54.840 -0.016 0.000 0.749 124 L CB -0.717 41.340 42.059 -0.003 0.000 0.901 124 L HN 0.259 nan 8.230 nan 0.000 0.433 125 E N -1.180 119.033 120.200 0.021 0.000 2.077 125 E HA -0.245 4.115 4.350 0.016 0.000 0.193 125 E C 2.239 178.888 176.600 0.081 0.000 0.989 125 E CA 1.261 57.690 56.400 0.048 0.000 0.800 125 E CB -0.191 29.534 29.700 0.041 0.000 0.746 125 E HN 0.601 nan 8.360 nan 0.000 0.452 126 S N 0.102 115.855 115.700 0.089 0.000 2.383 126 S HA -0.141 4.338 4.470 0.016 0.000 0.227 126 S C 1.715 176.442 174.600 0.212 0.000 1.026 126 S CA 1.141 59.438 58.200 0.162 0.000 0.981 126 S CB -0.237 63.108 63.200 0.242 0.000 0.818 126 S HN 0.273 nan 8.310 nan 0.000 0.472 127 E N 1.409 121.713 120.200 0.174 0.000 2.150 127 E HA -0.087 4.273 4.350 0.016 0.000 0.193 127 E C 2.046 178.758 176.600 0.186 0.000 0.985 127 E CA 1.008 57.538 56.400 0.216 0.000 0.814 127 E CB -0.462 29.329 29.700 0.152 0.000 0.752 127 E HN 0.750 nan 8.360 nan 0.000 0.466 128 E N 0.995 121.274 120.200 0.131 0.000 2.106 128 E HA -0.160 4.200 4.350 0.016 0.000 0.192 128 E C 1.985 178.672 176.600 0.144 0.000 0.984 128 E CA 0.744 57.213 56.400 0.114 0.000 0.806 128 E CB -0.062 29.685 29.700 0.080 0.000 0.750 128 E HN 0.391 nan 8.360 nan 0.000 0.458 129 E N 0.070 120.367 120.200 0.162 0.000 2.077 129 E HA -0.219 4.141 4.350 0.016 0.000 0.193 129 E C 2.044 178.808 176.600 0.273 0.000 0.989 129 E CA 0.950 57.460 56.400 0.183 0.000 0.800 129 E CB -0.216 29.578 29.700 0.157 0.000 0.746 129 E HN 0.424 nan 8.360 nan 0.000 0.452 130 H N 0.357 119.530 119.070 0.172 0.000 2.321 130 H HA -0.103 4.465 4.556 0.020 0.000 0.300 130 H C 2.219 177.670 175.328 0.205 0.000 1.087 130 H CA 1.132 57.301 56.048 0.202 0.000 1.319 130 H CB 0.108 29.986 29.762 0.193 0.000 1.379 130 H HN 0.082 nan 8.280 nan 0.000 0.501 131 I N 0.452 121.150 120.570 0.214 0.000 2.286 131 I HA -0.249 3.931 4.170 0.016 0.000 0.248 131 I C 2.270 178.449 176.117 0.104 0.000 1.115 131 I CA 1.434 62.789 61.300 0.092 0.000 1.392 131 I CB -0.191 37.849 38.000 0.066 0.000 1.065 131 I HN 0.376 nan 8.210 nan 0.000 0.418 132 D N 0.176 120.658 120.400 0.138 0.000 2.117 132 D HA -0.281 4.369 4.640 0.016 0.000 0.197 132 D C 2.095 178.469 176.300 0.122 0.000 0.987 132 D CA 1.417 55.483 54.000 0.111 0.000 0.829 132 D CB -0.191 40.681 40.800 0.120 0.000 0.961 132 D HN 0.400 nan 8.370 nan 0.000 0.460 133 Y N 0.382 120.737 120.300 0.092 0.000 2.097 133 Y HA -0.189 4.369 4.550 0.014 0.000 0.282 133 Y C 1.937 177.845 175.900 0.014 0.000 1.152 133 Y CA 1.352 59.487 58.100 0.059 0.000 1.136 133 Y CB -0.559 37.973 38.460 0.120 0.000 0.975 133 Y HN -0.013 nan 8.280 nan 0.000 0.498 134 L N 1.096 122.293 121.223 -0.044 0.000 1.994 134 L HA -0.204 4.146 4.340 0.016 0.000 0.208 134 L C 2.385 179.134 176.870 -0.202 0.000 1.071 134 L CA 2.019 56.751 54.840 -0.181 0.000 0.745 134 L CB -1.382 40.674 42.059 -0.004 0.000 0.892 134 L HN 0.378 nan 8.230 nan 0.000 0.431 135 E N -1.436 118.699 120.200 -0.108 0.000 2.110 135 E HA -0.191 4.168 4.350 0.016 0.000 0.193 135 E C 1.930 178.447 176.600 -0.138 0.000 0.988 135 E CA 1.653 57.993 56.400 -0.100 0.000 0.804 135 E CB -0.125 29.547 29.700 -0.047 0.000 0.745 135 E HN 0.484 nan 8.360 nan 0.000 0.458 136 T N 1.151 115.615 114.554 -0.150 0.000 2.821 136 T HA -0.130 4.229 4.350 0.016 0.000 0.267 136 T C 1.740 176.304 174.700 -0.228 0.000 1.046 136 T CA 0.866 62.878 62.100 -0.146 0.000 1.139 136 T CB -0.035 68.775 68.868 -0.096 0.000 0.871 136 T HN 0.053 nan 8.240 nan 0.000 0.454 137 Q N 0.651 120.222 119.800 -0.382 0.000 2.046 137 Q HA 0.065 4.415 4.340 0.016 0.000 0.200 137 Q C 2.390 178.098 176.000 -0.487 0.000 0.975 137 Q CA 0.844 56.365 55.803 -0.470 0.000 0.836 137 Q CB -0.873 27.481 28.738 -0.639 0.000 0.896 137 Q HN 0.330 nan 8.270 nan 0.000 0.428 138 L N 0.356 121.364 121.223 -0.358 0.000 2.081 138 L HA -0.114 4.236 4.340 0.016 0.000 0.212 138 L C 2.221 178.956 176.870 -0.225 0.000 1.080 138 L CA 2.106 56.781 54.840 -0.276 0.000 0.754 138 L CB -1.647 40.306 42.059 -0.176 0.000 0.893 138 L HN 0.320 nan 8.230 nan 0.000 0.433 139 G N -1.367 107.323 108.800 -0.182 0.000 2.408 139 G HA2 -0.174 3.796 3.960 0.016 0.000 0.217 139 G HA3 -0.174 3.796 3.960 0.016 0.000 0.217 139 G C 1.753 176.578 174.900 -0.126 0.000 1.150 139 G CA 0.404 45.428 45.100 -0.126 0.000 0.776 139 G HN 0.351 nan 8.290 nan 0.000 0.542 140 L N 0.144 121.272 121.223 -0.158 0.000 2.083 140 L HA 0.006 4.355 4.340 0.016 0.000 0.209 140 L C 2.805 179.607 176.870 -0.113 0.000 1.083 140 L CA 0.543 55.335 54.840 -0.080 0.000 0.752 140 L CB -0.308 41.773 42.059 0.038 0.000 0.899 140 L HN 0.189 nan 8.230 nan 0.000 0.433 141 I N -0.616 119.758 120.570 -0.326 0.000 2.194 141 I HA -0.323 3.857 4.170 0.016 0.000 0.246 141 I C 2.654 178.704 176.117 -0.113 0.000 1.093 141 I CA 1.135 62.274 61.300 -0.268 0.000 1.355 141 I CB -0.247 37.530 38.000 -0.372 0.000 1.046 141 I HN 0.381 nan 8.210 nan 0.000 0.413 142 Q N 0.676 120.412 119.800 -0.107 0.000 2.123 142 Q HA -0.138 4.212 4.340 0.016 0.000 0.199 142 Q C 2.125 178.103 176.000 -0.038 0.000 0.966 142 Q CA 1.438 57.202 55.803 -0.065 0.000 0.845 142 Q CB -0.136 28.564 28.738 -0.063 0.000 0.907 142 Q HN 0.528 nan 8.270 nan 0.000 0.439 143 K N -0.030 120.351 120.400 -0.032 0.000 2.211 143 K HA 0.002 4.332 4.320 0.016 0.000 0.201 143 K C 1.904 178.507 176.600 0.005 0.000 1.052 143 K CA 1.053 57.333 56.287 -0.012 0.000 0.973 143 K CB 0.416 32.911 32.500 -0.009 0.000 0.766 143 K HN 0.155 nan 8.250 nan 0.000 0.466 144 V N -2.757 117.170 119.914 0.022 0.000 3.643 144 V HA 0.389 4.519 4.120 0.016 0.000 0.280 144 V C 0.392 176.509 176.094 0.039 0.000 1.351 144 V CA 0.244 62.568 62.300 0.040 0.000 1.073 144 V CB -0.055 31.812 31.823 0.073 0.000 0.863 144 V HN 0.279 nan 8.190 nan 0.000 0.436 145 G N 0.344 109.160 108.800 0.027 0.000 2.712 145 G HA2 -0.095 3.875 3.960 0.016 0.000 0.686 145 G HA3 -0.095 3.875 3.960 0.016 0.000 0.686 145 G C -0.387 174.541 174.900 0.047 0.000 1.181 145 G CA -0.114 44.998 45.100 0.021 0.000 0.762 145 G HN 0.755 nan 8.290 nan 0.000 0.641 146 L N 0.902 122.139 121.223 0.023 0.000 1.989 146 L HA 0.004 4.354 4.340 0.016 0.000 0.211 146 L C 2.566 179.483 176.870 0.079 0.000 1.071 146 L CA 3.179 58.042 54.840 0.040 0.000 0.749 146 L CB -0.675 41.386 42.059 0.003 0.000 0.890 146 L HN 0.830 nan 8.230 nan 0.000 0.431 147 E N -0.709 119.515 120.200 0.040 0.000 2.051 147 E HA -0.225 4.135 4.350 0.016 0.000 0.192 147 E C 1.973 178.591 176.600 0.029 0.000 0.991 147 E CA 1.253 57.667 56.400 0.024 0.000 0.799 147 E CB -0.233 29.468 29.700 0.002 0.000 0.748 147 E HN 0.525 nan 8.360 nan 0.000 0.449 148 N N 0.496 119.217 118.700 0.035 0.000 2.061 148 N HA -0.211 4.539 4.740 0.016 0.000 0.193 148 N C 1.628 177.167 175.510 0.048 0.000 1.030 148 N CA 1.109 54.175 53.050 0.027 0.000 0.856 148 N CB -0.580 37.927 38.487 0.033 0.000 1.023 148 N HN 0.252 nan 8.380 nan 0.000 0.424 149 Y N 1.391 121.693 120.300 0.003 0.000 2.181 149 Y HA -0.089 4.472 4.550 0.018 0.000 0.288 149 Y C 2.100 178.050 175.900 0.083 0.000 1.146 149 Y CA 1.396 59.517 58.100 0.036 0.000 1.164 149 Y CB -0.309 38.135 38.460 -0.026 0.000 0.982 149 Y HN 0.011 nan 8.280 nan 0.000 0.515 150 L N 0.089 121.366 121.223 0.090 0.000 2.093 150 L HA -0.233 4.117 4.340 0.016 0.000 0.208 150 L C 2.646 179.479 176.870 -0.062 0.000 1.085 150 L CA 1.719 56.570 54.840 0.019 0.000 0.755 150 L CB -0.783 41.311 42.059 0.058 0.000 0.904 150 L HN 0.329 nan 8.230 nan 0.000 0.435 151 Q N 0.282 120.041 119.800 -0.069 0.000 2.030 151 Q HA -0.210 4.139 4.340 0.016 0.000 0.204 151 Q C 2.172 178.064 176.000 -0.181 0.000 0.986 151 Q CA 2.136 57.870 55.803 -0.115 0.000 0.843 151 Q CB 0.002 28.692 28.738 -0.081 0.000 0.904 151 Q HN 0.385 nan 8.270 nan 0.000 0.420 152 S N -0.399 115.181 115.700 -0.201 0.000 2.547 152 S HA -0.092 4.388 4.470 0.016 0.000 0.235 152 S C 0.299 174.558 174.600 -0.568 0.000 0.980 152 S CA 0.733 58.735 58.200 -0.330 0.000 0.941 152 S CB -0.131 62.860 63.200 -0.348 0.000 0.763 152 S HN 0.466 nan 8.310 nan 0.000 0.532 153 H N -0.881 117.991 119.070 -0.331 0.000 2.528 153 H HA 0.413 4.980 4.556 0.019 0.000 0.282 153 H C 1.376 176.588 175.328 -0.193 0.000 1.097 153 H CA -0.135 55.735 56.048 -0.296 0.000 1.121 153 H CB 0.125 29.624 29.762 -0.439 0.000 1.590 153 H HN 0.225 nan 8.280 nan 0.000 0.553 154 M N -0.457 119.046 119.600 -0.163 0.000 2.134 154 M HA 0.031 4.521 4.480 0.016 0.000 0.262 154 M C 0.014 176.251 176.300 -0.105 0.000 1.076 154 M CA 1.425 56.614 55.300 -0.184 0.000 1.143 154 M CB 0.344 32.702 32.600 -0.404 0.000 1.346 154 M HN 0.328 nan 8.290 nan 0.000 0.421 155 H N 0.377 119.417 119.070 -0.051 0.000 2.463 155 H HA 0.248 4.814 4.556 0.017 0.000 0.332 155 H C -0.505 174.787 175.328 -0.061 0.000 1.127 155 H CA -0.988 55.033 56.048 -0.045 0.000 1.238 155 H CB 1.047 30.781 29.762 -0.047 0.000 1.478 155 H HN 0.222 nan 8.280 nan 0.000 0.499 156 E N 0.000 120.252 120.200 0.086 0.000 2.725 156 E HA 0.000 4.360 4.350 0.016 0.000 0.291 156 E CA 0.000 56.414 56.400 0.023 0.000 0.976 156 E CB 0.000 29.710 29.700 0.017 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440