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 3fzw_1_B DATA FIRST_RESID 3 DATA SEQUENCE LPTAQEVQGL MARYIELVDV GDIEAIVQMY ADDATVENPF GQPPIHGREQ DATA SEQUENCE IAAFYRQGLG GGKVRACLTG PVRASHNGCG AMPFRVEMVW NGQPCALDVI DATA SEQUENCE NVMRFDEHGR IQTMQAYWSE VNLSVREP 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.831 176.870 -0.065 0.000 1.165 3 L CA 0.000 54.811 54.840 -0.048 0.000 0.813 3 L CB 0.000 42.040 42.059 -0.032 0.000 0.961 4 P HA 0.326 nan 4.420 nan 0.000 0.271 4 P C -0.426 176.783 177.300 -0.150 0.000 1.216 4 P CA -0.220 62.786 63.100 -0.157 0.000 0.771 4 P CB 0.661 32.176 31.700 -0.308 0.000 0.864 5 T N -0.905 113.554 114.554 -0.158 0.000 2.701 5 T HA 0.296 4.686 4.350 0.066 0.000 0.303 5 T C 1.458 176.029 174.700 -0.214 0.000 1.030 5 T CA -0.034 61.954 62.100 -0.187 0.000 1.010 5 T CB 0.327 69.094 68.868 -0.169 0.000 1.007 5 T HN 0.329 nan 8.240 nan 0.000 0.532 6 A N 0.215 122.864 122.820 -0.285 0.000 1.940 6 A HA -0.134 4.226 4.320 0.066 0.000 0.219 6 A C 2.499 179.992 177.584 -0.151 0.000 1.176 6 A CA 1.769 53.678 52.037 -0.214 0.000 0.631 6 A CB -1.047 17.796 19.000 -0.262 0.000 0.814 6 A HN 0.921 nan 8.150 nan 0.000 0.446 7 Q N -0.912 118.800 119.800 -0.147 0.000 2.172 7 Q HA -0.144 4.235 4.340 0.066 0.000 0.200 7 Q C 1.941 177.865 176.000 -0.127 0.000 0.964 7 Q CA 1.365 57.103 55.803 -0.108 0.000 0.855 7 Q CB -0.094 28.591 28.738 -0.089 0.000 0.918 7 Q HN 0.783 nan 8.270 nan 0.000 0.444 8 E N -0.110 119.994 120.200 -0.159 0.000 2.106 8 E HA -0.138 4.252 4.350 0.066 0.000 0.192 8 E C 2.065 178.494 176.600 -0.284 0.000 0.984 8 E CA 1.026 57.309 56.400 -0.195 0.000 0.806 8 E CB 0.118 29.699 29.700 -0.198 0.000 0.750 8 E HN 0.094 nan 8.360 nan 0.000 0.458 9 V N 1.632 121.360 119.914 -0.310 0.000 2.332 9 V HA -0.317 3.843 4.120 0.066 0.000 0.248 9 V C 2.274 178.247 176.094 -0.202 0.000 1.055 9 V CA 1.878 63.953 62.300 -0.374 0.000 1.038 9 V CB -0.541 31.160 31.823 -0.203 0.000 0.651 9 V HN 0.287 nan 8.190 nan 0.000 0.450 10 Q N -0.058 119.667 119.800 -0.124 0.000 2.061 10 Q HA -0.177 4.203 4.340 0.066 0.000 0.204 10 Q C 2.404 178.362 176.000 -0.069 0.000 0.984 10 Q CA 1.818 57.582 55.803 -0.065 0.000 0.846 10 Q CB -0.590 28.120 28.738 -0.047 0.000 0.902 10 Q HN 0.726 nan 8.270 nan 0.000 0.421 11 G N 0.746 109.486 108.800 -0.099 0.000 2.402 11 G HA2 -0.199 3.801 3.960 0.066 0.000 0.216 11 G HA3 -0.199 3.801 3.960 0.066 0.000 0.216 11 G C 1.407 176.258 174.900 -0.082 0.000 1.162 11 G CA 0.453 45.504 45.100 -0.082 0.000 0.777 11 G HN 0.153 nan 8.290 nan 0.000 0.539 12 L N -0.213 120.919 121.223 -0.152 0.000 2.056 12 L HA 0.040 4.420 4.340 0.066 0.000 0.207 12 L C 3.058 179.951 176.870 0.038 0.000 1.078 12 L CA 0.834 55.604 54.840 -0.117 0.000 0.749 12 L CB -0.262 41.557 42.059 -0.400 0.000 0.901 12 L HN 0.208 nan 8.230 nan 0.000 0.433 13 M N -0.876 118.750 119.600 0.044 0.000 2.229 13 M HA -0.133 4.386 4.480 0.066 0.000 0.264 13 M C 2.445 178.797 176.300 0.088 0.000 1.063 13 M CA 1.571 56.940 55.300 0.116 0.000 1.114 13 M CB -0.432 32.231 32.600 0.104 0.000 1.387 13 M HN 0.303 nan 8.290 nan 0.000 0.420 14 A N 0.411 123.254 122.820 0.037 0.000 1.929 14 A HA -0.160 4.199 4.320 0.066 0.000 0.216 14 A C 2.103 179.695 177.584 0.013 0.000 1.176 14 A CA 1.652 53.701 52.037 0.019 0.000 0.628 14 A CB -0.509 18.492 19.000 0.001 0.000 0.816 14 A HN 0.376 nan 8.150 nan 0.000 0.444 15 R N -1.029 119.481 120.500 0.016 0.000 2.081 15 R HA -0.183 4.197 4.340 0.066 0.000 0.235 15 R C 1.897 178.196 176.300 -0.002 0.000 1.131 15 R CA 2.111 58.211 56.100 -0.000 0.000 0.960 15 R CB -1.125 29.174 30.300 -0.001 0.000 0.856 15 R HN 0.600 nan 8.270 nan 0.000 0.436 16 Y N 0.248 120.505 120.300 -0.072 0.000 2.128 16 Y HA -0.204 4.391 4.550 0.075 0.000 0.284 16 Y C 1.754 177.578 175.900 -0.126 0.000 1.154 16 Y CA 1.920 59.958 58.100 -0.102 0.000 1.149 16 Y CB -0.149 38.248 38.460 -0.104 0.000 0.976 16 Y HN 0.029 nan 8.280 nan 0.000 0.505 17 I N 0.812 121.325 120.570 -0.095 0.000 2.286 17 I HA -0.233 3.977 4.170 0.066 0.000 0.248 17 I C 2.366 178.364 176.117 -0.198 0.000 1.115 17 I CA 1.870 63.031 61.300 -0.230 0.000 1.392 17 I CB -1.418 36.493 38.000 -0.148 0.000 1.065 17 I HN 0.383 nan 8.210 nan 0.000 0.418 18 E N 1.678 121.801 120.200 -0.128 0.000 2.077 18 E HA -0.194 4.196 4.350 0.066 0.000 0.193 18 E C 2.250 178.771 176.600 -0.131 0.000 0.989 18 E CA 1.442 57.782 56.400 -0.099 0.000 0.800 18 E CB -0.442 29.219 29.700 -0.064 0.000 0.746 18 E HN 0.476 nan 8.360 nan 0.000 0.452 19 L N -0.288 120.825 121.223 -0.183 0.000 2.046 19 L HA -0.138 4.241 4.340 0.066 0.000 0.208 19 L C 2.520 179.255 176.870 -0.224 0.000 1.077 19 L CA 1.011 55.735 54.840 -0.194 0.000 0.747 19 L CB -0.533 41.395 42.059 -0.219 0.000 0.896 19 L HN 0.097 nan 8.230 nan 0.000 0.432 20 V N 0.089 119.794 119.914 -0.347 0.000 2.343 20 V HA -0.317 3.842 4.120 0.066 0.000 0.247 20 V C 2.213 178.242 176.094 -0.109 0.000 1.051 20 V CA 2.174 64.329 62.300 -0.240 0.000 1.036 20 V CB -0.506 31.132 31.823 -0.308 0.000 0.654 20 V HN 0.472 nan 8.190 nan 0.000 0.451 21 D N 0.437 120.775 120.400 -0.104 0.000 2.144 21 D HA -0.148 4.532 4.640 0.066 0.000 0.199 21 D C 1.838 178.116 176.300 -0.037 0.000 0.984 21 D CA 1.705 55.677 54.000 -0.047 0.000 0.834 21 D CB -0.042 40.733 40.800 -0.041 0.000 0.955 21 D HN 0.421 nan 8.370 nan 0.000 0.465 22 V N -3.296 116.587 119.914 -0.051 0.000 3.623 22 V HA 0.407 4.567 4.120 0.066 0.000 0.271 22 V C 1.452 177.528 176.094 -0.031 0.000 1.248 22 V CA 0.520 62.799 62.300 -0.036 0.000 1.156 22 V CB -0.479 31.322 31.823 -0.036 0.000 0.870 22 V HN 0.278 nan 8.190 nan 0.000 0.453 23 G N 0.824 109.602 108.800 -0.037 0.000 2.198 23 G HA2 -0.272 3.728 3.960 0.066 0.000 0.257 23 G HA3 -0.272 3.728 3.960 0.066 0.000 0.257 23 G C -0.043 174.844 174.900 -0.021 0.000 1.042 23 G CA 0.469 45.558 45.100 -0.017 0.000 0.791 23 G HN 0.662 nan 8.290 nan 0.000 0.502 24 D N 0.078 120.449 120.400 -0.048 0.000 2.517 24 D HA 0.371 5.051 4.640 0.066 0.000 0.220 24 D C 1.841 178.111 176.300 -0.051 0.000 1.158 24 D CA -0.549 53.426 54.000 -0.042 0.000 0.992 24 D CB -0.197 40.573 40.800 -0.050 0.000 1.058 24 D HN 0.325 nan 8.370 nan 0.000 0.516 25 I N 1.823 122.384 120.570 -0.015 0.000 2.163 25 I HA -0.272 3.938 4.170 0.066 0.000 0.243 25 I C 2.138 178.253 176.117 -0.003 0.000 1.085 25 I CA 1.097 62.401 61.300 0.007 0.000 1.347 25 I CB 0.067 38.105 38.000 0.063 0.000 1.044 25 I HN 0.349 nan 8.210 nan 0.000 0.408 26 E N 0.756 120.959 120.200 0.006 0.000 2.106 26 E HA -0.191 4.199 4.350 0.066 0.000 0.192 26 E C 2.326 178.928 176.600 0.002 0.000 0.984 26 E CA 1.220 57.627 56.400 0.013 0.000 0.806 26 E CB -0.202 29.507 29.700 0.014 0.000 0.750 26 E HN 0.541 nan 8.360 nan 0.000 0.458 27 A N 1.146 123.954 122.820 -0.020 0.000 1.929 27 A HA -0.114 4.245 4.320 0.066 0.000 0.216 27 A C 2.148 179.711 177.584 -0.035 0.000 1.176 27 A CA 0.764 52.787 52.037 -0.024 0.000 0.628 27 A CB -0.454 18.524 19.000 -0.037 0.000 0.816 27 A HN 0.111 nan 8.150 nan 0.000 0.444 28 I N -0.372 120.143 120.570 -0.092 0.000 2.226 28 I HA -0.223 3.987 4.170 0.066 0.000 0.245 28 I C 2.298 178.437 176.117 0.037 0.000 1.100 28 I CA 1.114 62.331 61.300 -0.138 0.000 1.374 28 I CB -0.282 37.461 38.000 -0.427 0.000 1.057 28 I HN 0.146 nan 8.210 nan 0.000 0.413 29 V N 0.222 120.166 119.914 0.051 0.000 2.407 29 V HA -0.267 3.893 4.120 0.066 0.000 0.248 29 V C 2.400 178.604 176.094 0.183 0.000 1.055 29 V CA 1.529 63.929 62.300 0.168 0.000 1.049 29 V CB -0.652 31.232 31.823 0.102 0.000 0.662 29 V HN 0.454 nan 8.190 nan 0.000 0.455 30 Q N -0.900 118.958 119.800 0.096 0.000 2.364 30 Q HA -0.025 4.354 4.340 0.066 0.000 0.207 30 Q C 2.081 178.129 176.000 0.080 0.000 0.970 30 Q CA 1.167 57.017 55.803 0.078 0.000 0.888 30 Q CB -0.342 28.422 28.738 0.043 0.000 0.951 30 Q HN 0.610 nan 8.270 nan 0.000 0.469 31 M N -0.941 118.699 119.600 0.067 0.000 2.394 31 M HA -0.090 4.429 4.480 0.066 0.000 0.264 31 M C -0.025 176.248 176.300 -0.045 0.000 1.073 31 M CA 0.665 55.967 55.300 0.003 0.000 1.111 31 M CB 0.004 32.575 32.600 -0.048 0.000 1.401 31 M HN -0.002 nan 8.290 nan 0.000 0.448 32 Y N 0.339 120.664 120.300 0.042 0.000 2.301 32 Y HA 0.417 4.999 4.550 0.053 0.000 0.325 32 Y C 0.706 176.624 175.900 0.030 0.000 1.203 32 Y CA -1.180 56.932 58.100 0.021 0.000 1.255 32 Y CB 0.523 38.999 38.460 0.028 0.000 1.232 32 Y HN 0.046 nan 8.280 nan 0.000 0.501 33 A N 1.962 124.899 122.820 0.195 0.000 2.466 33 A HA 0.018 4.377 4.320 0.066 0.000 0.238 33 A C 0.952 178.613 177.584 0.128 0.000 1.074 33 A CA -0.237 51.881 52.037 0.134 0.000 0.774 33 A CB 0.073 19.142 19.000 0.114 0.000 1.015 33 A HN 0.906 nan 8.150 nan 0.000 0.498 34 D N 0.188 120.638 120.400 0.083 0.000 2.158 34 D HA -0.136 4.544 4.640 0.066 0.000 0.197 34 D C 0.843 177.181 176.300 0.063 0.000 0.995 34 D CA 2.108 56.147 54.000 0.064 0.000 0.846 34 D CB 0.047 40.869 40.800 0.038 0.000 0.941 34 D HN 0.734 nan 8.370 nan 0.000 0.456 35 D N -0.627 119.814 120.400 0.069 0.000 2.491 35 D HA 0.226 4.905 4.640 0.066 0.000 0.228 35 D C 0.152 176.506 176.300 0.091 0.000 1.183 35 D CA -0.378 53.666 54.000 0.073 0.000 0.827 35 D CB -0.567 40.270 40.800 0.062 0.000 0.989 35 D HN 0.032 nan 8.370 nan 0.000 0.494 36 A N 0.017 122.893 122.820 0.093 0.000 2.448 36 A HA 0.472 4.832 4.320 0.066 0.000 0.239 36 A C 0.368 177.969 177.584 0.029 0.000 1.080 36 A CA 0.008 52.102 52.037 0.095 0.000 0.779 36 A CB 0.228 19.355 19.000 0.212 0.000 1.026 36 A HN 0.213 nan 8.150 nan 0.000 0.499 37 T N 0.786 115.335 114.554 -0.008 0.000 2.824 37 T HA 0.535 4.925 4.350 0.066 0.000 0.282 37 T C -0.765 173.843 174.700 -0.154 0.000 0.993 37 T CA -0.297 61.717 62.100 -0.143 0.000 0.967 37 T CB 1.255 70.064 68.868 -0.100 0.000 0.960 37 T HN 0.475 nan 8.240 nan 0.000 0.441 38 V N 3.380 123.138 119.914 -0.259 0.000 2.540 38 V HA 0.468 4.628 4.120 0.066 0.000 0.302 38 V C -0.388 175.546 176.094 -0.267 0.000 1.035 38 V CA -0.820 61.340 62.300 -0.234 0.000 0.873 38 V CB 2.008 33.610 31.823 -0.369 0.000 0.992 38 V HN 0.865 nan 8.190 nan 0.000 0.428 39 E N 3.799 123.889 120.200 -0.182 0.000 2.182 39 E HA 0.458 4.847 4.350 0.066 0.000 0.258 39 E C -0.975 175.534 176.600 -0.151 0.000 0.879 39 E CA -0.457 55.830 56.400 -0.189 0.000 0.754 39 E CB 1.447 31.072 29.700 -0.127 0.000 1.162 39 E HN 0.522 nan 8.360 nan 0.000 0.419 40 N N 4.126 122.719 118.700 -0.179 0.000 2.664 40 N HA 0.204 4.983 4.740 0.066 0.000 0.268 40 N C -2.917 172.622 175.510 0.050 0.000 1.222 40 N CA -1.618 51.413 53.050 -0.033 0.000 0.805 40 N CB 1.401 39.816 38.487 -0.121 0.000 1.399 40 N HN 0.205 nan 8.380 nan 0.000 0.547 41 P HA 0.252 nan 4.420 nan 0.000 0.277 41 P C -0.200 176.887 177.300 -0.354 0.000 1.240 41 P CA -0.438 62.373 63.100 -0.482 0.000 0.798 41 P CB 0.799 31.770 31.700 -1.216 0.000 0.979 42 F N 1.450 121.098 119.950 -0.503 0.000 2.607 42 F HA 0.288 4.836 4.527 0.036 0.000 0.374 42 F C 1.520 177.093 175.800 -0.379 0.000 1.104 42 F CA 2.311 60.010 58.000 -0.501 0.000 1.296 42 F CB -0.094 38.365 39.000 -0.902 0.000 1.085 42 F HN 0.737 nan 8.300 nan 0.000 0.584 43 G N 3.188 111.411 108.800 -0.962 0.000 2.278 43 G HA2 -0.179 3.821 3.960 0.066 0.000 0.210 43 G HA3 -0.179 3.821 3.960 0.066 0.000 0.210 43 G C 0.126 174.777 174.900 -0.416 0.000 1.000 43 G CA -0.199 44.539 45.100 -0.602 0.000 0.635 43 G HN 0.620 nan 8.290 nan 0.000 0.495 44 Q N 1.038 120.612 119.800 -0.376 0.000 2.256 44 Q HA 0.492 4.871 4.340 0.066 0.000 0.232 44 Q C -2.306 173.548 176.000 -0.243 0.000 0.965 44 Q CA -1.577 54.070 55.803 -0.259 0.000 0.908 44 Q CB 0.361 28.975 28.738 -0.206 0.000 1.209 44 Q HN 0.223 nan 8.270 nan 0.000 0.489 45 P HA 0.085 nan 4.420 nan 0.000 0.265 45 P C -2.342 174.860 177.300 -0.163 0.000 1.193 45 P CA -0.613 62.406 63.100 -0.135 0.000 0.765 45 P CB -0.295 31.357 31.700 -0.080 0.000 0.823 46 P HA 0.154 nan 4.420 nan 0.000 0.272 46 P C -0.481 176.635 177.300 -0.307 0.000 1.240 46 P CA 0.027 62.947 63.100 -0.300 0.000 0.791 46 P CB 0.385 31.831 31.700 -0.424 0.000 0.978 47 I N 1.747 122.099 120.570 -0.363 0.000 2.392 47 I HA 0.264 4.474 4.170 0.066 0.000 0.295 47 I C 0.440 176.334 176.117 -0.371 0.000 0.985 47 I CA -0.303 60.834 61.300 -0.271 0.000 1.221 47 I CB 0.305 38.147 38.000 -0.264 0.000 1.366 47 I HN 0.333 nan 8.210 nan 0.000 0.467 48 H N 3.564 122.592 119.070 -0.070 0.000 2.589 48 H HA 0.565 5.121 4.556 0.001 0.000 0.335 48 H C 0.436 175.738 175.328 -0.044 0.000 1.019 48 H CA -0.130 55.885 56.048 -0.055 0.000 1.213 48 H CB 1.978 31.718 29.762 -0.036 0.000 1.472 48 H HN 0.873 nan 8.280 nan 0.000 0.508 49 G N 2.178 111.015 108.800 0.062 0.000 2.690 49 G HA2 -0.224 3.775 3.960 0.066 0.000 0.686 49 G HA3 -0.224 3.775 3.960 0.066 0.000 0.686 49 G C 0.726 175.627 174.900 0.001 0.000 1.277 49 G CA -0.481 44.644 45.100 0.041 0.000 0.799 49 G HN 0.661 nan 8.290 nan 0.000 0.613 50 R N -0.027 120.485 120.500 0.020 0.000 2.105 50 R HA -0.092 4.288 4.340 0.066 0.000 0.239 50 R C 2.399 178.716 176.300 0.029 0.000 1.135 50 R CA 1.591 57.704 56.100 0.022 0.000 0.967 50 R CB -0.141 30.191 30.300 0.053 0.000 0.861 50 R HN 0.635 nan 8.270 nan 0.000 0.442 51 E N 0.763 120.983 120.200 0.033 0.000 2.072 51 E HA -0.188 4.202 4.350 0.066 0.000 0.191 51 E C 1.865 178.492 176.600 0.046 0.000 0.985 51 E CA 1.265 57.688 56.400 0.040 0.000 0.801 51 E CB 0.198 29.918 29.700 0.033 0.000 0.750 51 E HN 0.334 nan 8.360 nan 0.000 0.452 52 Q N -0.031 119.790 119.800 0.035 0.000 2.172 52 Q HA -0.029 4.351 4.340 0.066 0.000 0.200 52 Q C 2.455 178.487 176.000 0.053 0.000 0.964 52 Q CA 0.595 56.423 55.803 0.041 0.000 0.855 52 Q CB 0.047 28.804 28.738 0.031 0.000 0.918 52 Q HN 0.396 nan 8.270 nan 0.000 0.444 53 I N 0.573 121.147 120.570 0.006 0.000 2.226 53 I HA -0.264 3.945 4.170 0.066 0.000 0.245 53 I C 2.418 178.664 176.117 0.214 0.000 1.100 53 I CA 1.014 62.317 61.300 0.004 0.000 1.374 53 I CB -0.415 37.449 38.000 -0.227 0.000 1.057 53 I HN 0.065 nan 8.210 nan 0.000 0.413 54 A N 0.850 123.764 122.820 0.157 0.000 1.908 54 A HA -0.211 4.148 4.320 0.066 0.000 0.218 54 A C 2.552 180.247 177.584 0.184 0.000 1.181 54 A CA 1.994 54.144 52.037 0.189 0.000 0.627 54 A CB -0.878 18.188 19.000 0.110 0.000 0.818 54 A HN 0.443 nan 8.150 nan 0.000 0.445 55 A N -1.289 121.610 122.820 0.131 0.000 1.933 55 A HA -0.073 4.287 4.320 0.066 0.000 0.218 55 A C 2.055 179.684 177.584 0.076 0.000 1.175 55 A CA 1.606 53.696 52.037 0.089 0.000 0.628 55 A CB -0.724 18.314 19.000 0.064 0.000 0.814 55 A HN 0.710 nan 8.150 nan 0.000 0.444 56 F N -0.746 119.183 119.950 -0.035 0.000 2.095 56 F HA -0.212 4.368 4.527 0.088 0.000 0.298 56 F C 2.087 177.787 175.800 -0.167 0.000 1.104 56 F CA 1.948 59.867 58.000 -0.135 0.000 1.232 56 F CB -0.317 38.535 39.000 -0.248 0.000 0.987 56 F HN 0.299 nan 8.300 nan 0.000 0.475 57 Y N -0.105 120.320 120.300 0.209 0.000 2.314 57 Y HA -0.079 4.507 4.550 0.060 0.000 0.293 57 Y C 2.640 178.531 175.900 -0.014 0.000 1.129 57 Y CA 1.517 59.686 58.100 0.116 0.000 1.201 57 Y CB -0.626 37.952 38.460 0.197 0.000 0.999 57 Y HN -0.000 nan 8.280 nan 0.000 0.541 58 R N 0.225 120.797 120.500 0.120 0.000 2.075 58 R HA -0.194 4.185 4.340 0.066 0.000 0.232 58 R C 1.953 178.235 176.300 -0.029 0.000 1.126 58 R CA 1.624 57.752 56.100 0.048 0.000 0.963 58 R CB -0.052 30.277 30.300 0.048 0.000 0.858 58 R HN 0.255 nan 8.270 nan 0.000 0.435 59 Q N -0.940 118.798 119.800 -0.102 0.000 2.079 59 Q HA 0.002 4.381 4.340 0.066 0.000 0.200 59 Q C 1.980 177.865 176.000 -0.191 0.000 0.974 59 Q CA 1.802 57.516 55.803 -0.148 0.000 0.840 59 Q CB -0.234 28.393 28.738 -0.186 0.000 0.898 59 Q HN 0.535 nan 8.270 nan 0.000 0.430 60 G N -0.575 108.037 108.800 -0.313 0.000 2.430 60 G HA2 -0.082 3.918 3.960 0.066 0.000 0.216 60 G HA3 -0.082 3.918 3.960 0.066 0.000 0.216 60 G C 1.102 175.939 174.900 -0.106 0.000 1.146 60 G CA 0.489 45.427 45.100 -0.270 0.000 0.793 60 G HN 0.255 nan 8.290 nan 0.000 0.537 61 L N -0.138 121.064 121.223 -0.035 0.000 2.672 61 L HA 0.281 4.661 4.340 0.066 0.000 0.236 61 L C 2.724 179.599 176.870 0.010 0.000 1.092 61 L CA 0.468 55.317 54.840 0.016 0.000 0.887 61 L CB 0.244 42.349 42.059 0.076 0.000 1.168 61 L HN 0.204 nan 8.230 nan 0.000 0.502 62 G N 0.385 109.186 108.800 0.002 0.000 2.471 62 G HA2 -0.137 3.863 3.960 0.066 0.000 0.219 62 G HA3 -0.137 3.863 3.960 0.066 0.000 0.219 62 G C 1.453 176.354 174.900 0.001 0.000 1.125 62 G CA 0.701 45.805 45.100 0.006 0.000 0.775 62 G HN 0.441 nan 8.290 nan 0.000 0.548 63 G N -0.139 108.658 108.800 -0.005 0.000 2.848 63 G HA2 0.412 4.412 3.960 0.066 0.000 0.208 63 G HA3 0.412 4.412 3.960 0.066 0.000 0.208 63 G C 1.064 175.966 174.900 0.003 0.000 1.152 63 G CA 0.545 45.645 45.100 -0.001 0.000 0.789 63 G HN 1.178 nan 8.290 nan 0.000 0.531 64 G N 0.391 109.194 108.800 0.004 0.000 2.752 64 G HA2 -0.204 3.796 3.960 0.066 0.000 0.234 64 G HA3 -0.204 3.796 3.960 0.066 0.000 0.234 64 G C 0.407 175.311 174.900 0.007 0.000 1.367 64 G CA 0.020 45.123 45.100 0.006 0.000 0.879 64 G HN 0.893 nan 8.290 nan 0.000 0.563 65 K N -2.846 117.559 120.400 0.008 0.000 3.129 65 K HA -0.116 4.244 4.320 0.066 0.000 0.273 65 K C 0.066 176.673 176.600 0.011 0.000 1.123 65 K CA 0.953 57.247 56.287 0.011 0.000 0.800 65 K CB -1.820 30.689 32.500 0.015 0.000 1.238 65 K HN 1.058 nan 8.250 nan 0.000 0.492 66 V N 0.843 120.763 119.914 0.009 0.000 2.604 66 V HA 0.525 4.684 4.120 0.066 0.000 0.305 66 V C 0.095 176.198 176.094 0.014 0.000 1.043 66 V CA -0.894 61.412 62.300 0.010 0.000 0.888 66 V CB 1.964 33.792 31.823 0.009 0.000 0.995 66 V HN 0.132 nan 8.190 nan 0.000 0.429 67 R N 2.237 122.749 120.500 0.020 0.000 2.888 67 R HA 0.940 5.319 4.340 0.066 0.000 0.266 67 R C -0.866 175.464 176.300 0.049 0.000 1.020 67 R CA -0.809 55.306 56.100 0.024 0.000 0.963 67 R CB 2.311 32.624 30.300 0.022 0.000 1.197 67 R HN 0.830 nan 8.270 nan 0.000 0.481 68 A N 0.422 123.274 122.820 0.053 0.000 2.488 68 A HA 0.660 5.019 4.320 0.066 0.000 0.298 68 A C -0.918 176.719 177.584 0.089 0.000 1.044 68 A CA -0.727 51.379 52.037 0.116 0.000 0.693 68 A CB 1.012 20.078 19.000 0.109 0.000 1.272 68 A HN 0.926 nan 8.150 nan 0.000 0.402 69 C N 1.212 120.601 119.300 0.149 0.000 2.880 69 C HA 0.763 5.262 4.460 0.066 0.000 0.320 69 C C -0.356 174.738 174.990 0.173 0.000 1.176 69 C CA -1.036 58.047 59.018 0.107 0.000 1.390 69 C CB -0.271 27.512 27.740 0.072 0.000 1.846 69 C HN 0.977 nan 8.230 nan 0.000 0.478 70 L N 2.897 124.199 121.223 0.130 0.000 2.543 70 L HA 0.249 4.629 4.340 0.066 0.000 0.285 70 L C 1.534 178.482 176.870 0.130 0.000 1.236 70 L CA 1.093 56.027 54.840 0.156 0.000 0.871 70 L CB 0.801 42.917 42.059 0.094 0.000 1.121 70 L HN 1.034 nan 8.230 nan 0.000 0.501 71 T N -1.625 113.012 114.554 0.138 0.000 3.252 71 T HA 0.542 4.932 4.350 0.066 0.000 0.286 71 T C 0.212 174.954 174.700 0.070 0.000 1.013 71 T CA 0.017 62.169 62.100 0.087 0.000 0.914 71 T CB 0.422 69.333 68.868 0.072 0.000 1.131 71 T HN 0.866 nan 8.240 nan 0.000 0.529 72 G N 1.707 110.553 108.800 0.077 0.000 2.328 72 G HA2 0.535 4.535 3.960 0.066 0.000 0.295 72 G HA3 0.535 4.535 3.960 0.066 0.000 0.295 72 G C -3.350 171.587 174.900 0.061 0.000 1.413 72 G CA -1.008 44.127 45.100 0.058 0.000 0.817 72 G HN 0.044 nan 8.290 nan 0.000 0.546 73 P HA 0.410 nan 4.420 nan 0.000 0.274 73 P C 0.065 177.394 177.300 0.048 0.000 1.237 73 P CA -0.262 62.862 63.100 0.040 0.000 0.793 73 P CB 1.309 33.025 31.700 0.027 0.000 0.977 74 V N 3.253 123.192 119.914 0.042 0.000 2.555 74 V HA 0.102 4.262 4.120 0.066 0.000 0.286 74 V C 0.968 177.082 176.094 0.034 0.000 1.044 74 V CA 0.113 62.441 62.300 0.046 0.000 1.026 74 V CB -0.259 31.585 31.823 0.034 0.000 0.981 74 V HN 0.466 nan 8.190 nan 0.000 0.480 75 R N 3.487 124.010 120.500 0.038 0.000 2.265 75 R HA 0.715 5.094 4.340 0.066 0.000 0.319 75 R C -0.145 176.176 176.300 0.034 0.000 1.006 75 R CA 0.093 56.212 56.100 0.031 0.000 0.880 75 R CB 1.392 31.708 30.300 0.025 0.000 1.077 75 R HN 0.901 nan 8.270 nan 0.000 0.454 76 A N 1.563 124.401 122.820 0.030 0.000 2.401 76 A HA 0.662 5.022 4.320 0.066 0.000 0.310 76 A C -0.397 177.217 177.584 0.049 0.000 1.075 76 A CA -0.666 51.387 52.037 0.027 0.000 0.746 76 A CB 1.362 20.353 19.000 -0.014 0.000 1.277 76 A HN 0.755 nan 8.150 nan 0.000 0.425 77 S N 0.355 116.090 115.700 0.059 0.000 2.758 77 S HA 0.424 4.934 4.470 0.066 0.000 0.292 77 S C 0.275 174.940 174.600 0.108 0.000 1.131 77 S CA -0.492 57.774 58.200 0.111 0.000 0.997 77 S CB 0.495 63.747 63.200 0.087 0.000 1.111 77 S HN 0.708 nan 8.310 nan 0.000 0.552 78 H N 0.974 120.044 119.070 0.001 0.000 2.524 78 H HA 0.166 4.761 4.556 0.065 0.000 0.280 78 H C 0.190 175.519 175.328 0.002 0.000 1.018 78 H CA 0.144 56.190 56.048 -0.003 0.000 1.165 78 H CB 0.018 29.776 29.762 -0.006 0.000 1.411 78 H HN 0.687 nan 8.280 nan 0.000 0.569 79 N N -0.650 118.109 118.700 0.098 0.000 2.416 79 N HA 0.072 4.852 4.740 0.066 0.000 0.267 79 N C 0.945 176.492 175.510 0.061 0.000 1.294 79 N CA 0.224 53.314 53.050 0.066 0.000 0.891 79 N CB 0.492 39.016 38.487 0.061 0.000 1.238 79 N HN 0.214 nan 8.380 nan 0.000 0.508 80 G N -0.418 108.411 108.800 0.049 0.000 2.147 80 G HA2 -0.244 3.755 3.960 0.066 0.000 0.244 80 G HA3 -0.244 3.755 3.960 0.066 0.000 0.244 80 G C -0.217 174.799 174.900 0.194 0.000 1.005 80 G CA 0.248 45.401 45.100 0.088 0.000 0.713 80 G HN 0.534 nan 8.290 nan 0.000 0.515 81 C N -1.077 118.308 119.300 0.140 0.000 2.848 81 C HA 1.058 5.558 4.460 0.066 0.000 0.317 81 C C 0.771 175.840 174.990 0.132 0.000 1.260 81 C CA 0.187 59.298 59.018 0.155 0.000 1.656 81 C CB 1.589 29.381 27.740 0.086 0.000 2.174 81 C HN 1.415 nan 8.230 nan 0.000 0.479 82 G N -0.306 108.572 108.800 0.130 0.000 2.559 82 G HA2 0.840 4.839 3.960 0.066 0.000 0.291 82 G HA3 0.840 4.839 3.960 0.066 0.000 0.291 82 G C -2.029 172.917 174.900 0.077 0.000 1.424 82 G CA 0.124 45.282 45.100 0.096 0.000 0.786 82 G HN 1.340 nan 8.290 nan 0.000 0.485 83 A N 0.011 122.870 122.820 0.065 0.000 2.486 83 A HA 0.880 5.240 4.320 0.066 0.000 0.300 83 A C -0.449 177.186 177.584 0.086 0.000 1.048 83 A CA -0.340 51.736 52.037 0.066 0.000 0.696 83 A CB 1.491 20.505 19.000 0.023 0.000 1.278 83 A HN 1.835 nan 8.150 nan 0.000 0.405 84 M N 1.461 121.144 119.600 0.138 0.000 2.484 84 M HA 0.804 5.324 4.480 0.066 0.000 0.289 84 M C -3.169 173.294 176.300 0.272 0.000 1.206 84 M CA -1.871 53.534 55.300 0.175 0.000 0.892 84 M CB 2.959 35.656 32.600 0.161 0.000 1.712 84 M HN 0.319 nan 8.290 nan 0.000 0.462 85 P HA 0.669 nan 4.420 nan 0.000 0.301 85 P C -1.795 175.703 177.300 0.331 0.000 1.337 85 P CA -0.243 62.984 63.100 0.211 0.000 0.889 85 P CB 1.114 32.874 31.700 0.100 0.000 1.050 86 F N -0.540 119.449 119.950 0.066 0.000 2.686 86 F HA 0.700 5.264 4.527 0.061 0.000 0.311 86 F C -1.170 174.653 175.800 0.037 0.000 1.128 86 F CA -1.547 56.487 58.000 0.057 0.000 0.946 86 F CB 1.568 40.615 39.000 0.079 0.000 1.336 86 F HN 0.229 nan 8.300 nan 0.000 0.457 87 R N 1.857 122.439 120.500 0.136 0.000 2.494 87 R HA 0.783 5.163 4.340 0.066 0.000 0.305 87 R C -2.103 174.255 176.300 0.097 0.000 0.959 87 R CA -0.707 55.398 56.100 0.009 0.000 0.864 87 R CB 1.919 32.239 30.300 0.032 0.000 1.159 87 R HN 0.744 nan 8.270 nan 0.000 0.446 88 V N 4.263 124.172 119.914 -0.008 0.000 2.394 88 V HA 0.295 4.454 4.120 0.066 0.000 0.282 88 V C -0.200 175.879 176.094 -0.025 0.000 1.031 88 V CA -0.534 61.781 62.300 0.025 0.000 0.881 88 V CB 1.505 33.307 31.823 -0.035 0.000 0.982 88 V HN 0.825 nan 8.190 nan 0.000 0.451 89 E N 6.023 126.225 120.200 0.005 0.000 2.191 89 E HA 0.809 5.198 4.350 0.066 0.000 0.274 89 E C -0.456 176.141 176.600 -0.004 0.000 0.948 89 E CA -0.558 55.840 56.400 -0.003 0.000 0.802 89 E CB 2.162 31.870 29.700 0.013 0.000 1.137 89 E HN 0.746 nan 8.360 nan 0.000 0.397 90 M N -1.106 118.494 119.600 0.001 0.000 3.008 90 M HA 0.591 5.111 4.480 0.066 0.000 0.271 90 M C -1.602 174.729 176.300 0.051 0.000 1.265 90 M CA -1.088 54.220 55.300 0.014 0.000 0.817 90 M CB 1.459 34.051 32.600 -0.014 0.000 1.638 90 M HN 0.174 nan 8.290 nan 0.000 0.479 91 V N 1.142 121.099 119.914 0.073 0.000 2.487 91 V HA 0.475 4.635 4.120 0.066 0.000 0.298 91 V C -1.899 174.304 176.094 0.182 0.000 1.028 91 V CA -0.037 62.325 62.300 0.104 0.000 0.860 91 V CB 1.703 33.562 31.823 0.061 0.000 0.991 91 V HN 0.843 nan 8.190 nan 0.000 0.427 92 W N 6.672 127.963 121.300 -0.015 0.000 2.338 92 W HA 0.507 5.209 4.660 0.070 0.000 0.315 92 W C 0.446 176.961 176.519 -0.007 0.000 1.005 92 W CA -1.265 56.072 57.345 -0.012 0.000 1.380 92 W CB 0.301 29.755 29.460 -0.011 0.000 1.235 92 W HN 0.755 nan 8.180 nan 0.000 0.409 93 N N 4.249 122.912 118.700 -0.062 0.000 2.705 93 N HA -0.199 4.581 4.740 0.066 0.000 0.255 93 N C 1.066 176.472 175.510 -0.173 0.000 1.008 93 N CA 2.263 55.199 53.050 -0.190 0.000 0.742 93 N CB -1.234 37.023 38.487 -0.384 0.000 0.906 93 N HN 1.213 nan 8.380 nan 0.000 0.541 94 G N -1.664 107.094 108.800 -0.069 0.000 2.225 94 G HA2 -0.317 3.682 3.960 0.066 0.000 0.254 94 G HA3 -0.317 3.682 3.960 0.066 0.000 0.254 94 G C -0.191 174.690 174.900 -0.032 0.000 0.988 94 G CA 0.265 45.335 45.100 -0.051 0.000 0.625 94 G HN 0.431 nan 8.290 nan 0.000 0.527 95 Q N 1.411 121.196 119.800 -0.025 0.000 2.278 95 Q HA 0.401 4.780 4.340 0.066 0.000 0.257 95 Q C -2.437 173.617 176.000 0.089 0.000 0.928 95 Q CA -1.783 54.034 55.803 0.025 0.000 0.932 95 Q CB 2.193 30.949 28.738 0.031 0.000 1.221 95 Q HN 0.354 nan 8.270 nan 0.000 0.434 96 P HA 0.155 nan 4.420 nan 0.000 0.281 96 P C -0.580 176.769 177.300 0.082 0.000 1.252 96 P CA -0.189 62.951 63.100 0.065 0.000 0.778 96 P CB 0.587 32.310 31.700 0.040 0.000 0.895 97 C N 1.143 120.490 119.300 0.078 0.000 2.994 97 C HA 0.954 5.454 4.460 0.066 0.000 0.304 97 C C -0.315 174.683 174.990 0.014 0.000 1.273 97 C CA -1.139 57.918 59.018 0.064 0.000 1.537 97 C CB 1.322 29.123 27.740 0.102 0.000 2.001 97 C HN 0.653 nan 8.230 nan 0.000 0.471 98 A N 0.953 123.769 122.820 -0.006 0.000 2.374 98 A HA 0.884 5.243 4.320 0.066 0.000 0.317 98 A C -1.360 176.175 177.584 -0.081 0.000 1.094 98 A CA -0.442 51.575 52.037 -0.035 0.000 0.765 98 A CB 1.343 20.334 19.000 -0.015 0.000 1.268 98 A HN 1.480 nan 8.150 nan 0.000 0.438 99 L N 1.742 122.883 121.223 -0.137 0.000 2.406 99 L HA 0.520 4.899 4.340 0.066 0.000 0.272 99 L C -1.461 175.274 176.870 -0.226 0.000 0.980 99 L CA -0.267 54.445 54.840 -0.213 0.000 0.831 99 L CB 1.842 43.667 42.059 -0.390 0.000 1.253 99 L HN 0.636 nan 8.230 nan 0.000 0.406 100 D N 4.235 124.537 120.400 -0.163 0.000 2.264 100 D HA 0.541 5.220 4.640 0.066 0.000 0.250 100 D C -0.667 175.497 176.300 -0.226 0.000 1.113 100 D CA 0.134 54.028 54.000 -0.177 0.000 0.871 100 D CB 2.218 42.973 40.800 -0.075 0.000 1.167 100 D HN 0.296 nan 8.370 nan 0.000 0.447 101 V N 2.740 122.385 119.914 -0.449 0.000 3.007 101 V HA 0.483 4.643 4.120 0.066 0.000 0.311 101 V C -0.144 175.731 176.094 -0.366 0.000 1.120 101 V CA -0.803 61.227 62.300 -0.449 0.000 0.980 101 V CB 2.594 33.840 31.823 -0.961 0.000 1.033 101 V HN 0.389 nan 8.190 nan 0.000 0.429 102 I N 2.804 123.382 120.570 0.013 0.000 2.466 102 I HA 0.468 4.677 4.170 0.066 0.000 0.289 102 I C -0.831 175.494 176.117 0.346 0.000 1.026 102 I CA -0.526 60.873 61.300 0.165 0.000 1.078 102 I CB 2.114 40.169 38.000 0.092 0.000 1.249 102 I HN 0.559 nan 8.210 nan 0.000 0.429 103 N N 5.000 123.975 118.700 0.458 0.000 2.430 103 N HA 0.491 5.271 4.740 0.066 0.000 0.292 103 N C -0.954 174.681 175.510 0.208 0.000 1.051 103 N CA -0.356 52.910 53.050 0.360 0.000 0.917 103 N CB 2.343 41.013 38.487 0.305 0.000 1.164 103 N HN 0.137 nan 8.380 nan 0.000 0.484 104 V N 3.334 123.352 119.914 0.173 0.000 2.417 104 V HA 0.528 4.687 4.120 0.066 0.000 0.291 104 V C -0.029 176.074 176.094 0.014 0.000 1.024 104 V CA -0.474 61.882 62.300 0.093 0.000 0.861 104 V CB 1.072 32.966 31.823 0.118 0.000 0.985 104 V HN 0.549 nan 8.190 nan 0.000 0.436 105 M N 4.813 124.395 119.600 -0.030 0.000 2.518 105 M HA 0.616 5.136 4.480 0.066 0.000 0.300 105 M C -0.612 175.604 176.300 -0.140 0.000 1.175 105 M CA -0.543 54.651 55.300 -0.178 0.000 0.890 105 M CB 2.902 35.298 32.600 -0.339 0.000 1.710 105 M HN 0.514 nan 8.290 nan 0.000 0.453 106 R N 1.642 122.004 120.500 -0.232 0.000 2.494 106 R HA 0.676 5.056 4.340 0.066 0.000 0.305 106 R C -1.881 174.243 176.300 -0.294 0.000 0.959 106 R CA -0.350 55.683 56.100 -0.112 0.000 0.864 106 R CB 1.258 31.536 30.300 -0.037 0.000 1.159 106 R HN 0.556 nan 8.270 nan 0.000 0.446 107 F N 1.931 121.865 119.950 -0.026 0.000 2.440 107 F HA 0.233 4.812 4.527 0.087 0.000 0.328 107 F C 0.774 176.568 175.800 -0.009 0.000 1.070 107 F CA -0.332 57.653 58.000 -0.025 0.000 1.011 107 F CB 1.061 40.036 39.000 -0.040 0.000 1.226 107 F HN 0.610 nan 8.300 nan 0.000 0.491 108 D N -0.479 120.036 120.400 0.193 0.000 2.506 108 D HA 0.127 4.807 4.640 0.066 0.000 0.272 108 D C 0.222 176.559 176.300 0.061 0.000 1.214 108 D CA -0.450 53.618 54.000 0.113 0.000 1.067 108 D CB 0.275 41.152 40.800 0.128 0.000 1.117 108 D HN 0.599 nan 8.370 nan 0.000 0.578 109 E N -1.458 118.700 120.200 -0.070 0.000 2.511 109 E HA -0.077 4.313 4.350 0.066 0.000 0.196 109 E C 0.439 176.818 176.600 -0.368 0.000 1.066 109 E CA 0.364 56.639 56.400 -0.209 0.000 0.871 109 E CB -0.127 29.422 29.700 -0.252 0.000 0.863 109 E HN 0.438 nan 8.360 nan 0.000 0.520 110 H N -0.731 118.369 119.070 0.051 0.000 2.594 110 H HA 0.189 4.782 4.556 0.062 0.000 0.279 110 H C 1.307 176.665 175.328 0.050 0.000 1.042 110 H CA 0.565 56.638 56.048 0.042 0.000 1.177 110 H CB 1.192 30.980 29.762 0.042 0.000 1.524 110 H HN 0.291 nan 8.280 nan 0.000 0.537 111 G N 1.813 110.696 108.800 0.138 0.000 2.143 111 G HA2 -0.287 3.712 3.960 0.066 0.000 0.249 111 G HA3 -0.287 3.712 3.960 0.066 0.000 0.249 111 G C 0.302 175.363 174.900 0.269 0.000 0.981 111 G CA -0.140 45.031 45.100 0.119 0.000 0.665 111 G HN 0.317 nan 8.290 nan 0.000 0.528 112 R N -0.583 120.086 120.500 0.281 0.000 2.536 112 R HA 0.610 4.990 4.340 0.066 0.000 0.279 112 R C 0.604 176.979 176.300 0.124 0.000 1.001 112 R CA -0.949 55.279 56.100 0.214 0.000 1.027 112 R CB 1.102 31.489 30.300 0.144 0.000 1.096 112 R HN 0.241 nan 8.270 nan 0.000 0.502 113 I N 2.610 123.087 120.570 -0.155 0.000 2.587 113 I HA -0.107 4.102 4.170 0.066 0.000 0.284 113 I C 1.359 177.370 176.117 -0.178 0.000 1.134 113 I CA 0.365 61.333 61.300 -0.553 0.000 1.410 113 I CB 0.900 38.395 38.000 -0.842 0.000 1.392 113 I HN 0.573 nan 8.210 nan 0.000 0.545 114 Q N 4.513 124.205 119.800 -0.180 0.000 2.226 114 Q HA 0.032 4.412 4.340 0.066 0.000 0.199 114 Q C 0.440 176.430 176.000 -0.016 0.000 0.945 114 Q CA 0.988 56.772 55.803 -0.031 0.000 0.861 114 Q CB 0.508 29.238 28.738 -0.014 0.000 0.953 114 Q HN 0.808 nan 8.270 nan 0.000 0.490 115 T N -1.659 112.844 114.554 -0.084 0.000 2.909 115 T HA 0.644 5.034 4.350 0.066 0.000 0.299 115 T C -0.681 173.972 174.700 -0.079 0.000 1.073 115 T CA -0.908 61.167 62.100 -0.042 0.000 0.999 115 T CB 1.578 70.435 68.868 -0.018 0.000 1.098 115 T HN 0.180 nan 8.240 nan 0.000 0.477 116 M N 2.086 121.675 119.600 -0.017 0.000 2.326 116 M HA 0.706 5.226 4.480 0.066 0.000 0.292 116 M C -2.051 174.252 176.300 0.004 0.000 1.081 116 M CA -0.198 55.088 55.300 -0.024 0.000 0.919 116 M CB 2.295 34.922 32.600 0.044 0.000 1.634 116 M HN 0.604 nan 8.290 nan 0.000 0.451 117 Q N 3.173 122.991 119.800 0.030 0.000 2.310 117 Q HA 0.833 5.213 4.340 0.066 0.000 0.270 117 Q C -1.366 174.662 176.000 0.046 0.000 1.025 117 Q CA -0.367 55.448 55.803 0.020 0.000 0.772 117 Q CB 2.393 31.116 28.738 -0.025 0.000 1.253 117 Q HN 0.863 nan 8.270 nan 0.000 0.450 118 A N 2.886 125.737 122.820 0.052 0.000 2.256 118 A HA 0.592 4.952 4.320 0.066 0.000 0.317 118 A C -1.395 176.270 177.584 0.136 0.000 1.318 118 A CA -0.437 51.751 52.037 0.252 0.000 0.894 118 A CB 0.198 19.440 19.000 0.403 0.000 1.165 118 A HN 0.672 nan 8.150 nan 0.000 0.525 119 Y N 3.777 124.190 120.300 0.187 0.000 2.350 119 Y HA 0.533 5.125 4.550 0.070 0.000 0.340 119 Y C 0.317 176.355 175.900 0.231 0.000 1.006 119 Y CA 0.328 58.492 58.100 0.106 0.000 1.166 119 Y CB 0.662 39.125 38.460 0.004 0.000 1.168 119 Y HN 0.766 nan 8.280 nan 0.000 0.502 120 W N 1.309 122.671 121.300 0.102 0.000 3.189 120 W HA 0.542 5.241 4.660 0.066 0.000 0.314 120 W C -1.728 174.804 176.519 0.022 0.000 1.204 120 W CA -0.793 56.571 57.345 0.033 0.000 1.171 120 W CB 0.567 30.013 29.460 -0.023 0.000 1.394 120 W HN 0.553 nan 8.180 nan 0.000 0.568 121 S N -0.261 115.580 115.700 0.235 0.000 2.843 121 S HA 0.391 4.900 4.470 0.066 0.000 0.301 121 S C 0.125 174.893 174.600 0.279 0.000 1.206 121 S CA -0.365 57.850 58.200 0.024 0.000 0.875 121 S CB 2.316 65.463 63.200 -0.088 0.000 1.248 121 S HN 0.401 nan 8.310 nan 0.000 0.555 122 E N 1.022 121.305 120.200 0.139 0.000 2.268 122 E HA -0.028 4.362 4.350 0.066 0.000 0.195 122 E C 1.867 178.521 176.600 0.091 0.000 0.995 122 E CA 1.227 57.701 56.400 0.123 0.000 0.836 122 E CB -0.729 29.003 29.700 0.053 0.000 0.763 122 E HN 0.626 nan 8.360 nan 0.000 0.491 123 V N -1.279 118.684 119.914 0.081 0.000 2.867 123 V HA -0.181 3.979 4.120 0.066 0.000 0.260 123 V C 0.897 177.032 176.094 0.069 0.000 1.099 123 V CA 1.765 64.103 62.300 0.064 0.000 1.122 123 V CB -0.625 31.229 31.823 0.052 0.000 0.708 123 V HN 0.133 nan 8.190 nan 0.000 0.490 124 N N 0.147 118.908 118.700 0.102 0.000 2.270 124 N HA 0.316 5.095 4.740 0.066 0.000 0.198 124 N C 0.008 175.534 175.510 0.026 0.000 1.117 124 N CA -0.258 52.837 53.050 0.075 0.000 0.845 124 N CB 0.470 39.030 38.487 0.122 0.000 0.980 124 N HN 0.428 nan 8.380 nan 0.000 0.486 125 L N 1.134 122.372 121.223 0.026 0.000 2.375 125 L HA 0.468 4.848 4.340 0.066 0.000 0.271 125 L C -0.045 176.831 176.870 0.010 0.000 1.107 125 L CA -0.225 54.602 54.840 -0.023 0.000 0.806 125 L CB 0.959 42.989 42.059 -0.049 0.000 1.146 125 L HN 0.043 nan 8.230 nan 0.000 0.447 126 S N 2.487 118.194 115.700 0.011 0.000 2.556 126 S HA 0.646 5.155 4.470 0.066 0.000 0.271 126 S C -0.995 173.641 174.600 0.059 0.000 1.135 126 S CA -0.974 57.251 58.200 0.041 0.000 0.858 126 S CB 1.163 64.381 63.200 0.029 0.000 1.114 126 S HN 0.387 nan 8.310 nan 0.000 0.468 127 V N 2.148 122.109 119.914 0.078 0.000 2.508 127 V HA 0.603 4.763 4.120 0.066 0.000 0.281 127 V C 0.452 176.575 176.094 0.049 0.000 1.041 127 V CA 0.115 62.462 62.300 0.078 0.000 1.016 127 V CB 0.461 32.332 31.823 0.081 0.000 0.984 127 V HN 0.916 nan 8.190 nan 0.000 0.478 128 R N 3.074 123.600 120.500 0.043 0.000 2.563 128 R HA 0.250 4.630 4.340 0.066 0.000 0.262 128 R C -0.943 175.374 176.300 0.028 0.000 1.128 128 R CA -0.666 55.452 56.100 0.030 0.000 0.969 128 R CB 1.545 31.859 30.300 0.023 0.000 1.251 128 R HN 0.709 nan 8.270 nan 0.000 0.442 129 E N 3.648 123.861 120.200 0.023 0.000 2.415 129 E HA 0.118 4.507 4.350 0.066 0.000 0.262 129 E C -1.877 174.735 176.600 0.019 0.000 1.038 129 E CA -1.250 55.162 56.400 0.020 0.000 0.921 129 E CB 0.288 29.998 29.700 0.016 0.000 0.950 129 E HN 0.418 nan 8.360 nan 0.000 0.438 130 P HA 0.000 nan 4.420 nan 0.000 0.216 130 P CA 0.000 63.110 63.100 0.017 0.000 0.800 130 P CB 0.000 31.710 31.700 0.016 0.000 0.726