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 2xr8_1_B DATA FIRST_RESID 9 DATA SEQUENCE FKTFEWPSKA AGLELQNEIE QFYYREAQLL DHRAYEAWFA LLDKDIHYFM DATA SEQUENCE PLRTNRMIRE GELEYSGDQD LAHFDETHET MYGRIRKVTS DVGWAENPPS DATA SEQUENCE RTRHLVSNVI VKETATPDTF EVNSAFILYR NRLERQVDIF AGERRDVLRR DATA SEQUENCE ADNNLGFSIA KRTILLDAST LLSNNLSMFF 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 9 F HA 0.000 nan 4.527 nan 0.000 0.279 9 F C 0.000 175.799 175.800 -0.003 0.000 0.967 9 F CA 0.000 57.946 58.000 -0.091 0.000 1.383 9 F CB 0.000 38.821 39.000 -0.299 0.000 1.145 10 K N 0.278 120.790 120.400 0.188 0.000 2.985 10 K HA -0.102 4.200 4.320 -0.030 0.000 0.599 10 K C -0.130 176.559 176.600 0.148 0.000 2.574 10 K CA 0.987 57.347 56.287 0.122 0.000 1.987 10 K CB -0.952 31.572 32.500 0.041 0.000 2.747 10 K HN 0.155 nan 8.250 nan 0.000 0.148 11 T N 1.938 116.562 114.554 0.116 0.000 2.946 11 T HA 0.082 4.414 4.350 -0.030 0.000 0.311 11 T C 0.244 175.031 174.700 0.146 0.000 1.063 11 T CA -0.156 62.039 62.100 0.158 0.000 1.139 11 T CB 0.002 68.943 68.868 0.121 0.000 0.994 11 T HN 0.331 nan 8.240 nan 0.000 0.547 12 F N 2.771 122.794 119.950 0.122 0.000 2.571 12 F HA 0.057 4.567 4.527 -0.029 0.000 0.384 12 F C 0.997 176.805 175.800 0.013 0.000 1.058 12 F CA -0.528 57.544 58.000 0.120 0.000 1.200 12 F CB 0.012 39.135 39.000 0.204 0.000 1.077 12 F HN 0.579 nan 8.300 nan 0.000 0.558 13 E N 7.678 127.496 120.200 -0.636 0.000 1.896 13 E HA -0.060 4.272 4.350 -0.030 0.000 0.276 13 E C -0.841 175.371 176.600 -0.647 0.000 1.171 13 E CA -0.236 55.769 56.400 -0.658 0.000 1.118 13 E CB -0.196 29.212 29.700 -0.487 0.000 1.077 13 E HN 0.541 nan 8.360 nan 0.000 0.452 14 W N 3.608 124.798 121.300 -0.183 0.000 2.158 14 W HA 0.254 4.896 4.660 -0.031 0.000 0.339 14 W C -2.186 174.331 176.519 -0.005 0.000 1.294 14 W CA -2.550 54.814 57.345 0.031 0.000 1.231 14 W CB -0.422 29.157 29.460 0.197 0.000 1.143 14 W HN 0.160 nan 8.180 nan 0.000 0.571 15 P HA 0.055 nan 4.420 nan 0.000 0.272 15 P C 0.477 177.945 177.300 0.279 0.000 1.223 15 P CA -0.109 63.100 63.100 0.182 0.000 0.784 15 P CB 1.510 33.308 31.700 0.163 0.000 0.923 16 S N 0.464 116.267 115.700 0.171 0.000 2.353 16 S HA -0.152 4.300 4.470 -0.030 0.000 0.222 16 S C 0.972 175.667 174.600 0.159 0.000 1.035 16 S CA 1.427 59.733 58.200 0.178 0.000 1.025 16 S CB -0.418 62.841 63.200 0.099 0.000 0.902 16 S HN 0.474 nan 8.310 nan 0.000 0.440 17 K N 1.841 122.312 120.400 0.119 0.000 2.258 17 K HA 0.512 4.814 4.320 -0.030 0.000 0.284 17 K C -0.332 176.333 176.600 0.109 0.000 1.051 17 K CA -0.131 56.214 56.287 0.096 0.000 0.923 17 K CB 0.763 33.308 32.500 0.074 0.000 1.046 17 K HN 0.216 nan 8.250 nan 0.000 0.474 18 A N 3.180 126.053 122.820 0.089 0.000 2.386 18 A HA 0.534 4.836 4.320 -0.030 0.000 0.248 18 A C -0.124 177.503 177.584 0.071 0.000 1.082 18 A CA -0.065 52.020 52.037 0.081 0.000 0.789 18 A CB 0.155 19.180 19.000 0.043 0.000 1.025 18 A HN 0.887 nan 8.150 nan 0.000 0.490 19 A N 1.119 123.981 122.820 0.069 0.000 2.483 19 A HA 0.500 4.802 4.320 -0.030 0.000 0.238 19 A C 1.063 178.663 177.584 0.026 0.000 1.070 19 A CA 0.265 52.331 52.037 0.048 0.000 0.770 19 A CB -0.481 18.530 19.000 0.019 0.000 1.008 19 A HN 1.870 nan 8.150 nan 0.000 0.497 20 G N -0.195 108.619 108.800 0.024 0.000 2.690 20 G HA2 0.316 4.258 3.960 -0.030 0.000 0.239 20 G HA3 0.316 4.258 3.960 -0.030 0.000 0.239 20 G C 0.863 175.765 174.900 0.004 0.000 1.233 20 G CA -0.367 44.744 45.100 0.018 0.000 0.847 20 G HN 0.740 nan 8.290 nan 0.000 0.588 21 L N 0.175 121.402 121.223 0.008 0.000 2.141 21 L HA -0.081 4.240 4.340 -0.030 0.000 0.209 21 L C 2.792 179.662 176.870 0.001 0.000 1.094 21 L CA 1.276 56.119 54.840 0.005 0.000 0.763 21 L CB -0.345 41.720 42.059 0.011 0.000 0.908 21 L HN 0.565 nan 8.230 nan 0.000 0.437 22 E N 0.278 120.480 120.200 0.003 0.000 2.047 22 E HA -0.226 4.106 4.350 -0.030 0.000 0.191 22 E C 1.987 178.580 176.600 -0.011 0.000 0.987 22 E CA 0.996 57.398 56.400 0.003 0.000 0.799 22 E CB -0.241 29.465 29.700 0.010 0.000 0.752 22 E HN 0.204 nan 8.360 nan 0.000 0.449 23 L N 0.753 121.957 121.223 -0.032 0.000 2.056 23 L HA -0.182 4.140 4.340 -0.030 0.000 0.207 23 L C 2.297 179.090 176.870 -0.129 0.000 1.078 23 L CA 1.716 56.499 54.840 -0.096 0.000 0.749 23 L CB -0.438 41.538 42.059 -0.140 0.000 0.901 23 L HN 0.043 nan 8.230 nan 0.000 0.433 24 Q N -0.094 119.656 119.800 -0.084 0.000 2.096 24 Q HA -0.264 4.058 4.340 -0.030 0.000 0.204 24 Q C 2.141 178.097 176.000 -0.073 0.000 0.982 24 Q CA 2.246 58.004 55.803 -0.076 0.000 0.850 24 Q CB -0.556 28.163 28.738 -0.032 0.000 0.901 24 Q HN 0.665 nan 8.270 nan 0.000 0.422 25 N N -0.652 118.023 118.700 -0.042 0.000 2.270 25 N HA -0.137 4.585 4.740 -0.030 0.000 0.181 25 N C 1.337 176.825 175.510 -0.037 0.000 1.016 25 N CA 1.013 54.047 53.050 -0.027 0.000 0.870 25 N CB 0.102 38.594 38.487 0.009 0.000 0.979 25 N HN 0.396 nan 8.380 nan 0.000 0.431 26 E N 0.491 120.681 120.200 -0.016 0.000 2.051 26 E HA -0.131 4.201 4.350 -0.030 0.000 0.192 26 E C 2.040 178.624 176.600 -0.027 0.000 0.991 26 E CA 0.761 57.209 56.400 0.081 0.000 0.799 26 E CB 0.120 29.942 29.700 0.203 0.000 0.748 26 E HN 0.357 nan 8.360 nan 0.000 0.449 27 I N 1.298 121.687 120.570 -0.302 0.000 2.252 27 I HA -0.202 3.950 4.170 -0.030 0.000 0.245 27 I C 2.130 178.060 176.117 -0.312 0.000 1.102 27 I CA 1.379 62.353 61.300 -0.542 0.000 1.385 27 I CB -1.007 36.689 38.000 -0.507 0.000 1.064 27 I HN 0.148 nan 8.210 nan 0.000 0.414 28 E N 0.389 120.443 120.200 -0.244 0.000 2.051 28 E HA -0.228 4.104 4.350 -0.030 0.000 0.192 28 E C 2.221 178.344 176.600 -0.794 0.000 0.991 28 E CA 1.004 57.145 56.400 -0.431 0.000 0.799 28 E CB 0.001 29.492 29.700 -0.350 0.000 0.748 28 E HN 0.431 nan 8.360 nan 0.000 0.449 29 Q N -0.200 119.364 119.800 -0.393 0.000 2.167 29 Q HA -0.149 4.172 4.340 -0.030 0.000 0.202 29 Q C 2.011 177.982 176.000 -0.050 0.000 0.970 29 Q CA 0.865 56.563 55.803 -0.176 0.000 0.855 29 Q CB -0.350 28.400 28.738 0.021 0.000 0.911 29 Q HN 0.310 nan 8.270 nan 0.000 0.438 30 F N 0.480 120.323 119.950 -0.177 0.000 2.095 30 F HA -0.288 4.221 4.527 -0.030 0.000 0.298 30 F C 1.751 177.467 175.800 -0.140 0.000 1.104 30 F CA 1.424 59.334 58.000 -0.149 0.000 1.232 30 F CB -0.369 38.458 39.000 -0.289 0.000 0.987 30 F HN -0.003 nan 8.300 nan 0.000 0.475 31 Y N -0.908 119.281 120.300 -0.185 0.000 2.293 31 Y HA -0.186 4.347 4.550 -0.028 0.000 0.291 31 Y C 2.255 178.148 175.900 -0.011 0.000 1.137 31 Y CA 1.211 59.204 58.100 -0.178 0.000 1.202 31 Y CB -1.191 37.244 38.460 -0.043 0.000 0.990 31 Y HN 0.126 nan 8.280 nan 0.000 0.537 32 Y N -0.411 119.947 120.300 0.097 0.000 2.263 32 Y HA -0.109 4.423 4.550 -0.030 0.000 0.292 32 Y C 2.350 178.251 175.900 0.003 0.000 1.130 32 Y CA 0.509 58.643 58.100 0.056 0.000 1.179 32 Y CB -0.954 37.544 38.460 0.062 0.000 0.998 32 Y HN 0.035 nan 8.280 nan 0.000 0.532 33 R N 0.116 120.679 120.500 0.104 0.000 2.075 33 R HA -0.143 4.179 4.340 -0.030 0.000 0.232 33 R C 2.235 178.507 176.300 -0.047 0.000 1.126 33 R CA 1.348 57.456 56.100 0.013 0.000 0.963 33 R CB -0.322 29.968 30.300 -0.017 0.000 0.858 33 R HN 0.375 nan 8.270 nan 0.000 0.435 34 E N 0.793 120.893 120.200 -0.166 0.000 2.077 34 E HA -0.195 4.137 4.350 -0.030 0.000 0.193 34 E C 1.875 178.449 176.600 -0.042 0.000 0.989 34 E CA 1.279 57.603 56.400 -0.127 0.000 0.800 34 E CB -0.010 29.524 29.700 -0.276 0.000 0.746 34 E HN 0.362 nan 8.360 nan 0.000 0.452 35 A N 0.840 123.640 122.820 -0.034 0.000 1.969 35 A HA -0.171 4.131 4.320 -0.030 0.000 0.218 35 A C 2.108 179.685 177.584 -0.012 0.000 1.169 35 A CA 1.019 53.007 52.037 -0.082 0.000 0.635 35 A CB -0.324 18.709 19.000 0.054 0.000 0.810 35 A HN 0.223 nan 8.150 nan 0.000 0.445 36 Q N -0.226 119.602 119.800 0.047 0.000 2.124 36 Q HA -0.082 4.240 4.340 -0.030 0.000 0.202 36 Q C 2.138 178.191 176.000 0.088 0.000 0.977 36 Q CA 1.212 57.078 55.803 0.105 0.000 0.850 36 Q CB -0.387 28.391 28.738 0.066 0.000 0.901 36 Q HN 0.751 nan 8.270 nan 0.000 0.429 37 L N -0.103 121.131 121.223 0.018 0.000 2.017 37 L HA -0.195 4.127 4.340 -0.030 0.000 0.208 37 L C 2.418 179.224 176.870 -0.107 0.000 1.073 37 L CA 0.923 55.762 54.840 -0.002 0.000 0.745 37 L CB -0.516 41.588 42.059 0.074 0.000 0.894 37 L HN 0.180 nan 8.230 nan 0.000 0.432 38 L N -0.619 120.489 121.223 -0.192 0.000 2.044 38 L HA -0.179 4.143 4.340 -0.030 0.000 0.205 38 L C 2.107 178.874 176.870 -0.173 0.000 1.075 38 L CA 0.968 55.622 54.840 -0.309 0.000 0.747 38 L CB -0.581 41.158 42.059 -0.533 0.000 0.903 38 L HN 0.232 nan 8.230 nan 0.000 0.435 39 D N -1.235 119.122 120.400 -0.071 0.000 2.264 39 D HA -0.130 4.492 4.640 -0.030 0.000 0.208 39 D C 1.595 177.724 176.300 -0.285 0.000 0.966 39 D CA 1.133 55.077 54.000 -0.094 0.000 0.864 39 D CB -0.051 40.721 40.800 -0.047 0.000 0.933 39 D HN 0.415 nan 8.370 nan 0.000 0.499 40 H N -0.137 118.865 119.070 -0.114 0.000 2.542 40 H HA 0.280 4.819 4.556 -0.028 0.000 0.283 40 H C 0.037 175.240 175.328 -0.210 0.000 1.059 40 H CA -0.113 55.864 56.048 -0.119 0.000 1.162 40 H CB 0.538 30.251 29.762 -0.081 0.000 1.539 40 H HN 0.003 nan 8.280 nan 0.000 0.543 41 R N 0.252 120.565 120.500 -0.311 0.000 3.336 41 R HA -0.154 4.168 4.340 -0.030 0.000 0.260 41 R C 0.044 175.951 176.300 -0.655 0.000 1.032 41 R CA 0.487 56.137 56.100 -0.750 0.000 0.693 41 R CB -1.929 28.108 30.300 -0.439 0.000 1.134 41 R HN 0.285 nan 8.270 nan 0.000 0.433 42 A N 0.440 123.009 122.820 -0.419 0.000 3.157 42 A HA 0.342 4.644 4.320 -0.030 0.000 0.276 42 A C 0.666 178.195 177.584 -0.091 0.000 1.524 42 A CA -0.555 51.376 52.037 -0.177 0.000 1.236 42 A CB -0.340 18.629 19.000 -0.051 0.000 1.173 42 A HN 0.484 nan 8.150 nan 0.000 0.595 43 Y N 0.084 120.420 120.300 0.059 0.000 2.293 43 Y HA -0.187 4.344 4.550 -0.032 0.000 0.291 43 Y C 2.111 178.104 175.900 0.155 0.000 1.137 43 Y CA 1.547 59.687 58.100 0.067 0.000 1.202 43 Y CB 0.031 38.488 38.460 -0.004 0.000 0.990 43 Y HN 0.556 nan 8.280 nan 0.000 0.537 44 E N 0.440 120.794 120.200 0.257 0.000 2.072 44 E HA -0.155 4.177 4.350 -0.030 0.000 0.191 44 E C 2.376 179.113 176.600 0.228 0.000 0.985 44 E CA 1.158 57.698 56.400 0.233 0.000 0.801 44 E CB -0.363 29.433 29.700 0.160 0.000 0.750 44 E HN 0.410 nan 8.360 nan 0.000 0.452 45 A N 0.120 123.041 122.820 0.169 0.000 1.933 45 A HA -0.175 4.127 4.320 -0.030 0.000 0.218 45 A C 2.001 179.675 177.584 0.150 0.000 1.175 45 A CA 1.332 53.445 52.037 0.127 0.000 0.628 45 A CB -0.999 18.051 19.000 0.083 0.000 0.814 45 A HN 0.517 nan 8.150 nan 0.000 0.444 46 W N -0.490 120.819 121.300 0.015 0.000 2.381 46 W HA -0.146 4.498 4.660 -0.027 0.000 0.301 46 W C 1.752 178.281 176.519 0.016 0.000 1.205 46 W CA 1.633 58.969 57.345 -0.016 0.000 1.285 46 W CB -0.417 29.007 29.460 -0.060 0.000 1.133 46 W HN 0.347 nan 8.180 nan 0.000 0.521 47 F N 1.425 121.372 119.950 -0.004 0.000 2.216 47 F HA -0.093 4.416 4.527 -0.031 0.000 0.300 47 F C 2.186 177.863 175.800 -0.204 0.000 1.085 47 F CA 2.130 60.013 58.000 -0.196 0.000 1.326 47 F CB -0.848 38.154 39.000 0.005 0.000 1.027 47 F HN -0.089 nan 8.300 nan 0.000 0.497 48 A N 0.228 122.965 122.820 -0.139 0.000 2.178 48 A HA -0.086 4.216 4.320 -0.030 0.000 0.218 48 A C 2.160 179.602 177.584 -0.235 0.000 1.157 48 A CA 1.337 53.269 52.037 -0.175 0.000 0.689 48 A CB -1.097 17.888 19.000 -0.024 0.000 0.787 48 A HN 0.519 nan 8.150 nan 0.000 0.465 49 L N -0.757 120.283 121.223 -0.304 0.000 2.313 49 L HA 0.081 4.403 4.340 -0.030 0.000 0.214 49 L C 0.221 176.926 176.870 -0.274 0.000 1.119 49 L CA 0.030 54.727 54.840 -0.238 0.000 0.809 49 L CB -0.312 41.599 42.059 -0.247 0.000 0.933 49 L HN 0.278 nan 8.230 nan 0.000 0.449 50 L N 0.623 121.578 121.223 -0.447 0.000 2.319 50 L HA 0.160 4.482 4.340 -0.030 0.000 0.280 50 L C -0.070 176.674 176.870 -0.210 0.000 1.099 50 L CA -0.505 54.129 54.840 -0.343 0.000 0.828 50 L CB 0.500 42.271 42.059 -0.480 0.000 1.150 50 L HN 0.001 nan 8.230 nan 0.000 0.442 51 D N 2.791 123.119 120.400 -0.121 0.000 2.360 51 D HA 0.037 4.659 4.640 -0.030 0.000 0.242 51 D C 0.941 177.143 176.300 -0.163 0.000 1.184 51 D CA -0.204 53.717 54.000 -0.133 0.000 0.930 51 D CB 1.105 41.855 40.800 -0.084 0.000 1.161 51 D HN 0.376 nan 8.370 nan 0.000 0.447 52 K N 0.520 120.735 120.400 -0.309 0.000 2.283 52 K HA -0.093 4.208 4.320 -0.030 0.000 0.202 52 K C 0.683 177.202 176.600 -0.135 0.000 1.048 52 K CA 0.757 56.769 56.287 -0.458 0.000 0.948 52 K CB 0.066 32.311 32.500 -0.425 0.000 0.742 52 K HN 0.472 nan 8.250 nan 0.000 0.458 53 D N 0.558 120.921 120.400 -0.061 0.000 2.395 53 D HA -0.016 4.606 4.640 -0.030 0.000 0.226 53 D C 0.354 176.699 176.300 0.074 0.000 1.146 53 D CA -0.469 53.535 54.000 0.008 0.000 0.830 53 D CB -0.565 40.229 40.800 -0.010 0.000 0.958 53 D HN -0.054 nan 8.370 nan 0.000 0.501 54 I N 1.537 122.174 120.570 0.112 0.000 2.618 54 I HA 0.054 4.206 4.170 -0.030 0.000 0.284 54 I C -0.414 175.875 176.117 0.286 0.000 1.146 54 I CA -0.134 61.273 61.300 0.180 0.000 1.425 54 I CB 0.237 38.338 38.000 0.167 0.000 1.383 54 I HN 0.109 nan 8.210 nan 0.000 0.562 55 H N 7.500 126.675 119.070 0.175 0.000 2.638 55 H HA 0.199 4.737 4.556 -0.029 0.000 0.303 55 H C -1.713 173.798 175.328 0.305 0.000 1.034 55 H CA -0.841 55.334 56.048 0.211 0.000 1.225 55 H CB 0.611 30.449 29.762 0.126 0.000 1.394 55 H HN 0.684 nan 8.280 nan 0.000 0.477 56 Y N 6.796 127.172 120.300 0.127 0.000 2.434 56 Y HA 0.216 4.747 4.550 -0.031 0.000 0.341 56 Y C -1.700 174.268 175.900 0.114 0.000 0.965 56 Y CA -0.737 57.435 58.100 0.120 0.000 1.205 56 Y CB 0.182 38.761 38.460 0.198 0.000 1.121 56 Y HN 0.499 nan 8.280 nan 0.000 0.507 57 F N 7.524 127.277 119.950 -0.329 0.000 2.520 57 F HA 0.628 5.139 4.527 -0.027 0.000 0.322 57 F C -1.211 174.513 175.800 -0.126 0.000 1.103 57 F CA -1.512 56.350 58.000 -0.230 0.000 0.926 57 F CB 1.706 40.467 39.000 -0.398 0.000 1.154 57 F HN 0.452 nan 8.300 nan 0.000 0.453 58 M N 9.589 128.833 119.600 -0.593 0.000 2.134 58 M HA 0.369 4.831 4.480 -0.030 0.000 0.249 58 M C -2.986 172.958 176.300 -0.593 0.000 0.955 58 M CA -1.710 53.317 55.300 -0.455 0.000 1.037 58 M CB 1.587 34.171 32.600 -0.026 0.000 2.110 58 M HN 0.253 nan 8.290 nan 0.000 0.449 59 P HA 0.233 nan 4.420 nan 0.000 0.274 59 P C -0.919 176.293 177.300 -0.146 0.000 1.246 59 P CA -0.310 62.537 63.100 -0.422 0.000 0.795 59 P CB 0.801 32.458 31.700 -0.072 0.000 1.006 60 L N 1.331 122.448 121.223 -0.176 0.000 2.417 60 L HA 0.363 4.685 4.340 -0.030 0.000 0.268 60 L C 1.230 178.072 176.870 -0.046 0.000 1.158 60 L CA -0.227 54.512 54.840 -0.168 0.000 0.819 60 L CB -0.008 41.918 42.059 -0.222 0.000 1.112 60 L HN 0.283 nan 8.230 nan 0.000 0.458 61 R N 0.796 121.255 120.500 -0.068 0.000 2.494 61 R HA 0.502 4.824 4.340 -0.030 0.000 0.305 61 R C -0.574 175.652 176.300 -0.124 0.000 0.959 61 R CA -0.526 55.450 56.100 -0.207 0.000 0.864 61 R CB 2.124 32.237 30.300 -0.312 0.000 1.159 61 R HN 0.745 nan 8.270 nan 0.000 0.446 62 T N -0.805 113.673 114.554 -0.127 0.000 2.912 62 T HA 0.366 4.698 4.350 -0.030 0.000 0.288 62 T C -0.113 174.544 174.700 -0.071 0.000 1.030 62 T CA -1.138 60.920 62.100 -0.070 0.000 1.020 62 T CB 1.373 70.218 68.868 -0.038 0.000 1.056 62 T HN 0.337 nan 8.240 nan 0.000 0.480 63 N N 2.838 121.511 118.700 -0.046 0.000 2.420 63 N HA 0.246 4.968 4.740 -0.030 0.000 0.262 63 N C -0.365 175.131 175.510 -0.023 0.000 1.144 63 N CA -0.335 52.694 53.050 -0.035 0.000 0.952 63 N CB 0.572 39.044 38.487 -0.026 0.000 1.081 63 N HN 0.406 nan 8.380 nan 0.000 0.480 64 R N 1.711 122.200 120.500 -0.019 0.000 2.686 64 R HA 0.421 4.743 4.340 -0.030 0.000 0.283 64 R C 0.294 176.593 176.300 -0.000 0.000 0.978 64 R CA -0.834 55.263 56.100 -0.006 0.000 0.897 64 R CB 1.401 31.701 30.300 0.001 0.000 1.192 64 R HN 0.401 nan 8.270 nan 0.000 0.457 65 M N 2.499 122.101 119.600 0.003 0.000 2.252 65 M HA 0.065 4.527 4.480 -0.030 0.000 0.333 65 M C 1.963 178.269 176.300 0.011 0.000 1.111 65 M CA 0.265 55.569 55.300 0.006 0.000 1.140 65 M CB -0.010 32.593 32.600 0.006 0.000 1.538 65 M HN 0.602 nan 8.290 nan 0.000 0.448 66 I N 1.144 121.721 120.570 0.013 0.000 2.236 66 I HA -0.340 3.811 4.170 -0.030 0.000 0.249 66 I C 2.206 178.334 176.117 0.019 0.000 1.102 66 I CA 1.447 62.757 61.300 0.018 0.000 1.365 66 I CB -0.494 37.516 38.000 0.017 0.000 1.051 66 I HN 0.678 nan 8.210 nan 0.000 0.420 67 R N 1.317 121.825 120.500 0.015 0.000 2.285 67 R HA -0.089 4.233 4.340 -0.030 0.000 0.213 67 R C 0.700 177.010 176.300 0.015 0.000 1.068 67 R CA 1.206 57.314 56.100 0.014 0.000 1.004 67 R CB -0.256 30.050 30.300 0.010 0.000 0.873 67 R HN 0.432 nan 8.270 nan 0.000 0.467 68 E N -2.204 118.006 120.200 0.017 0.000 3.105 68 E HA 0.173 4.505 4.350 -0.030 0.000 0.198 68 E C 0.559 177.176 176.600 0.028 0.000 0.976 68 E CA 0.144 56.556 56.400 0.020 0.000 1.219 68 E CB 0.929 30.639 29.700 0.016 0.000 1.081 68 E HN 0.370 nan 8.360 nan 0.000 0.464 69 G N 1.717 110.537 108.800 0.034 0.000 2.509 69 G HA2 -0.240 3.702 3.960 -0.030 0.000 0.218 69 G HA3 -0.240 3.702 3.960 -0.030 0.000 0.218 69 G C 1.376 176.320 174.900 0.073 0.000 1.124 69 G CA 0.408 45.538 45.100 0.049 0.000 0.776 69 G HN 0.255 nan 8.290 nan 0.000 0.547 70 E N 0.725 120.960 120.200 0.060 0.000 2.516 70 E HA -0.002 4.330 4.350 -0.030 0.000 0.199 70 E C 1.507 178.153 176.600 0.077 0.000 1.069 70 E CA 0.244 56.683 56.400 0.064 0.000 0.876 70 E CB -0.271 29.449 29.700 0.034 0.000 0.843 70 E HN 0.477 nan 8.360 nan 0.000 0.530 71 L N 0.557 121.823 121.223 0.072 0.000 2.857 71 L HA 0.239 4.561 4.340 -0.030 0.000 0.249 71 L C 2.138 179.052 176.870 0.072 0.000 1.172 71 L CA -0.178 54.704 54.840 0.070 0.000 0.980 71 L CB 0.126 42.211 42.059 0.043 0.000 1.299 71 L HN 0.046 nan 8.230 nan 0.000 0.535 72 E N 1.002 121.253 120.200 0.084 0.000 2.023 72 E HA -0.162 4.170 4.350 -0.030 0.000 0.196 72 E C -0.053 176.514 176.600 -0.056 0.000 1.003 72 E CA 1.350 57.740 56.400 -0.017 0.000 0.809 72 E CB 0.093 29.759 29.700 -0.056 0.000 0.755 72 E HN 0.333 nan 8.360 nan 0.000 0.449 73 Y N 0.942 121.328 120.300 0.142 0.000 2.301 73 Y HA 0.108 4.641 4.550 -0.029 0.000 0.325 73 Y C 0.799 176.790 175.900 0.152 0.000 1.203 73 Y CA -0.694 57.513 58.100 0.178 0.000 1.255 73 Y CB 1.293 39.976 38.460 0.371 0.000 1.232 73 Y HN 0.024 nan 8.280 nan 0.000 0.501 74 S N 0.661 116.531 115.700 0.283 0.000 2.600 74 S HA 0.637 5.089 4.470 -0.030 0.000 0.265 74 S C 0.369 175.161 174.600 0.319 0.000 1.325 74 S CA -0.365 57.967 58.200 0.219 0.000 1.002 74 S CB 1.055 64.334 63.200 0.131 0.000 0.921 74 S HN 0.891 nan 8.310 nan 0.000 0.554 75 G N -0.235 108.714 108.800 0.248 0.000 2.795 75 G HA2 0.383 4.325 3.960 -0.030 0.000 0.267 75 G HA3 0.383 4.325 3.960 -0.030 0.000 0.267 75 G C -0.070 174.967 174.900 0.228 0.000 1.362 75 G CA -0.569 44.667 45.100 0.226 0.000 1.048 75 G HN 0.645 nan 8.290 nan 0.000 0.547 76 D N -0.394 120.064 120.400 0.096 0.000 2.144 76 D HA -0.071 4.551 4.640 -0.030 0.000 0.199 76 D C 1.960 178.299 176.300 0.065 0.000 0.984 76 D CA 1.206 55.216 54.000 0.016 0.000 0.834 76 D CB 0.224 41.005 40.800 -0.033 0.000 0.955 76 D HN 0.463 nan 8.370 nan 0.000 0.465 77 Q N 0.096 119.941 119.800 0.075 0.000 2.172 77 Q HA 0.114 4.436 4.340 -0.030 0.000 0.217 77 Q C -0.475 175.575 176.000 0.083 0.000 0.832 77 Q CA -0.230 55.613 55.803 0.068 0.000 1.010 77 Q CB 1.039 29.802 28.738 0.042 0.000 1.133 77 Q HN 0.132 nan 8.270 nan 0.000 0.489 78 D N 0.085 120.554 120.400 0.115 0.000 2.487 78 D HA 0.319 4.940 4.640 -0.030 0.000 0.262 78 D C 0.059 176.425 176.300 0.109 0.000 1.130 78 D CA -0.591 53.469 54.000 0.100 0.000 1.038 78 D CB 1.097 41.960 40.800 0.104 0.000 1.142 78 D HN -0.007 nan 8.370 nan 0.000 0.575 79 L N 0.298 121.556 121.223 0.059 0.000 2.464 79 L HA 0.454 4.776 4.340 -0.030 0.000 0.264 79 L C 0.412 177.279 176.870 -0.005 0.000 1.199 79 L CA -0.023 54.833 54.840 0.028 0.000 0.818 79 L CB 0.516 42.563 42.059 -0.021 0.000 1.102 79 L HN 0.406 nan 8.230 nan 0.000 0.473 80 A N 0.136 122.931 122.820 -0.041 0.000 2.532 80 A HA 0.449 4.751 4.320 -0.030 0.000 0.290 80 A C 0.217 177.643 177.584 -0.264 0.000 1.143 80 A CA -0.601 51.334 52.037 -0.170 0.000 0.728 80 A CB 0.942 19.918 19.000 -0.040 0.000 1.317 80 A HN 0.791 nan 8.150 nan 0.000 0.414 81 H N -0.582 118.369 119.070 -0.199 0.000 2.403 81 H HA 0.173 4.712 4.556 -0.028 0.000 0.298 81 H C -0.654 174.299 175.328 -0.625 0.000 1.059 81 H CA 1.482 57.298 56.048 -0.387 0.000 1.363 81 H CB 0.053 29.577 29.762 -0.396 0.000 1.410 81 H HN 0.475 nan 8.280 nan 0.000 0.528 82 F N 0.127 120.136 119.950 0.099 0.000 2.574 82 F HA 0.252 4.760 4.527 -0.032 0.000 0.313 82 F C -0.470 175.452 175.800 0.204 0.000 1.130 82 F CA -0.964 57.145 58.000 0.182 0.000 0.936 82 F CB 2.524 41.699 39.000 0.292 0.000 1.219 82 F HN -0.212 nan 8.300 nan 0.000 0.445 83 D N 2.984 123.678 120.400 0.491 0.000 2.429 83 D HA 0.171 4.793 4.640 -0.030 0.000 0.255 83 D C -0.988 175.608 176.300 0.494 0.000 1.257 83 D CA -0.152 54.182 54.000 0.557 0.000 0.890 83 D CB 0.675 41.802 40.800 0.545 0.000 1.267 83 D HN 0.388 nan 8.370 nan 0.000 0.521 84 E N 0.606 121.121 120.200 0.525 0.000 2.221 84 E HA 0.508 4.840 4.350 -0.030 0.000 0.268 84 E C 0.395 177.251 176.600 0.428 0.000 0.933 84 E CA -0.624 56.041 56.400 0.443 0.000 0.809 84 E CB 1.845 31.799 29.700 0.422 0.000 1.190 84 E HN 0.410 nan 8.360 nan 0.000 0.406 85 T N -2.871 111.879 114.554 0.327 0.000 2.927 85 T HA 0.225 4.557 4.350 -0.030 0.000 0.286 85 T C 1.096 175.970 174.700 0.290 0.000 1.040 85 T CA -0.619 61.658 62.100 0.294 0.000 1.010 85 T CB 1.354 70.360 68.868 0.230 0.000 1.177 85 T HN 0.523 nan 8.240 nan 0.000 0.546 86 H N 0.212 119.393 119.070 0.185 0.000 2.319 86 H HA -0.155 4.383 4.556 -0.030 0.000 0.297 86 H C 1.886 177.397 175.328 0.304 0.000 1.097 86 H CA 2.636 58.810 56.048 0.210 0.000 1.285 86 H CB 0.067 29.889 29.762 0.100 0.000 1.368 86 H HN 0.922 nan 8.280 nan 0.000 0.495 87 E N -0.342 120.046 120.200 0.312 0.000 2.058 87 E HA -0.155 4.176 4.350 -0.030 0.000 0.194 87 E C 2.229 178.947 176.600 0.197 0.000 0.997 87 E CA 2.193 58.739 56.400 0.243 0.000 0.801 87 E CB 0.033 29.851 29.700 0.196 0.000 0.746 87 E HN 0.639 nan 8.360 nan 0.000 0.450 88 T N -1.283 113.384 114.554 0.188 0.000 2.896 88 T HA -0.080 4.252 4.350 -0.030 0.000 0.263 88 T C 1.944 176.732 174.700 0.147 0.000 1.050 88 T CA 0.751 62.947 62.100 0.160 0.000 1.140 88 T CB -0.059 68.919 68.868 0.183 0.000 0.877 88 T HN 0.020 nan 8.240 nan 0.000 0.457 89 M N 0.379 120.085 119.600 0.178 0.000 2.149 89 M HA 0.012 4.474 4.480 -0.030 0.000 0.261 89 M C 2.193 178.500 176.300 0.011 0.000 1.064 89 M CA 1.396 56.789 55.300 0.156 0.000 1.102 89 M CB -1.224 31.501 32.600 0.207 0.000 1.369 89 M HN 0.387 nan 8.290 nan 0.000 0.408 90 Y N 0.977 121.131 120.300 -0.244 0.000 2.224 90 Y HA -0.094 4.438 4.550 -0.030 0.000 0.289 90 Y C 2.301 177.997 175.900 -0.340 0.000 1.146 90 Y CA 1.640 59.348 58.100 -0.654 0.000 1.182 90 Y CB -0.897 37.211 38.460 -0.586 0.000 0.983 90 Y HN 0.244 nan 8.280 nan 0.000 0.524 91 G N 0.079 108.743 108.800 -0.227 0.000 2.440 91 G HA2 -0.280 3.662 3.960 -0.030 0.000 0.218 91 G HA3 -0.280 3.662 3.960 -0.030 0.000 0.218 91 G C 1.807 176.584 174.900 -0.206 0.000 1.154 91 G CA 0.973 45.939 45.100 -0.223 0.000 0.767 91 G HN 0.384 nan 8.290 nan 0.000 0.552 92 R N -0.262 120.183 120.500 -0.090 0.000 2.096 92 R HA 0.023 4.345 4.340 -0.030 0.000 0.235 92 R C 2.477 178.749 176.300 -0.047 0.000 1.127 92 R CA 0.964 57.068 56.100 0.007 0.000 0.968 92 R CB -0.302 30.123 30.300 0.209 0.000 0.861 92 R HN 0.284 nan 8.270 nan 0.000 0.440 93 I N 0.564 121.015 120.570 -0.197 0.000 2.315 93 I HA -0.213 3.939 4.170 -0.030 0.000 0.248 93 I C 2.329 178.220 176.117 -0.376 0.000 1.117 93 I CA 1.312 62.425 61.300 -0.312 0.000 1.404 93 I CB -0.718 37.025 38.000 -0.428 0.000 1.071 93 I HN 0.141 nan 8.210 nan 0.000 0.419 94 R N 1.201 121.389 120.500 -0.520 0.000 2.115 94 R HA -0.193 4.129 4.340 -0.030 0.000 0.230 94 R C 2.297 178.424 176.300 -0.289 0.000 1.111 94 R CA 1.417 57.240 56.100 -0.462 0.000 0.976 94 R CB -0.031 29.922 30.300 -0.577 0.000 0.870 94 R HN 0.318 nan 8.270 nan 0.000 0.445 95 K N -0.515 119.736 120.400 -0.249 0.000 2.076 95 K HA -0.043 4.259 4.320 -0.030 0.000 0.204 95 K C 1.760 178.229 176.600 -0.218 0.000 1.051 95 K CA 1.231 57.394 56.287 -0.207 0.000 0.949 95 K CB -0.155 32.250 32.500 -0.159 0.000 0.726 95 K HN 0.074 nan 8.250 nan 0.000 0.443 96 V N 1.692 121.458 119.914 -0.246 0.000 2.667 96 V HA -0.127 3.975 4.120 -0.030 0.000 0.252 96 V C 1.795 177.742 176.094 -0.245 0.000 1.065 96 V CA 2.212 64.324 62.300 -0.313 0.000 1.083 96 V CB -0.299 31.205 31.823 -0.533 0.000 0.692 96 V HN 0.763 nan 8.190 nan 0.000 0.468 97 T N -2.419 112.023 114.554 -0.188 0.000 3.129 97 T HA 0.075 4.407 4.350 -0.030 0.000 0.251 97 T C 1.079 175.732 174.700 -0.078 0.000 1.117 97 T CA 0.746 62.819 62.100 -0.045 0.000 1.034 97 T CB -0.186 68.680 68.868 -0.003 0.000 0.968 97 T HN 0.404 nan 8.240 nan 0.000 0.526 98 S N 0.887 116.500 115.700 -0.145 0.000 2.548 98 S HA 0.106 4.558 4.470 -0.030 0.000 0.277 98 S C 0.931 175.414 174.600 -0.194 0.000 1.315 98 S CA -0.632 57.464 58.200 -0.174 0.000 1.050 98 S CB 0.404 63.468 63.200 -0.227 0.000 0.918 98 S HN 0.260 nan 8.310 nan 0.000 0.497 99 D N 2.509 122.806 120.400 -0.172 0.000 2.264 99 D HA -0.084 4.538 4.640 -0.030 0.000 0.208 99 D C 1.454 177.531 176.300 -0.373 0.000 0.966 99 D CA 1.332 55.231 54.000 -0.169 0.000 0.864 99 D CB 0.118 40.866 40.800 -0.086 0.000 0.933 99 D HN 0.559 nan 8.370 nan 0.000 0.499 100 V N -2.007 117.580 119.914 -0.545 0.000 3.249 100 V HA 0.419 4.521 4.120 -0.030 0.000 0.338 100 V C 0.893 176.201 176.094 -1.309 0.000 1.363 100 V CA -0.353 61.267 62.300 -1.133 0.000 1.205 100 V CB 0.304 31.742 31.823 -0.642 0.000 1.164 100 V HN -0.064 nan 8.190 nan 0.000 0.458 101 G N -0.095 108.238 108.800 -0.779 0.000 2.663 101 G HA2 0.341 4.283 3.960 -0.030 0.000 0.320 101 G HA3 0.341 4.283 3.960 -0.030 0.000 0.320 101 G C 0.202 174.896 174.900 -0.344 0.000 0.937 101 G CA -0.518 44.272 45.100 -0.517 0.000 1.332 101 G HN 0.588 nan 8.290 nan 0.000 0.461 102 W N 2.249 123.533 121.300 -0.026 0.000 2.358 102 W HA -0.041 4.600 4.660 -0.032 0.000 0.303 102 W C 2.451 178.957 176.519 -0.022 0.000 1.208 102 W CA 0.645 57.979 57.345 -0.020 0.000 1.274 102 W CB 0.100 29.550 29.460 -0.017 0.000 1.138 102 W HN 0.555 nan 8.180 nan 0.000 0.515 103 A N 0.048 122.963 122.820 0.157 0.000 2.125 103 A HA -0.139 4.163 4.320 -0.030 0.000 0.219 103 A C 1.488 179.094 177.584 0.037 0.000 1.156 103 A CA 1.440 53.524 52.037 0.078 0.000 0.671 103 A CB -0.253 18.765 19.000 0.031 0.000 0.794 103 A HN 0.188 nan 8.150 nan 0.000 0.459 104 E N -0.891 119.322 120.200 0.021 0.000 2.876 104 E HA 0.126 4.458 4.350 -0.030 0.000 0.208 104 E C -1.069 175.554 176.600 0.039 0.000 0.981 104 E CA -0.123 56.285 56.400 0.013 0.000 1.174 104 E CB 0.115 29.793 29.700 -0.035 0.000 1.047 104 E HN 0.445 nan 8.360 nan 0.000 0.477 105 N N 1.908 120.654 118.700 0.078 0.000 2.558 105 N HA 0.203 4.925 4.740 -0.030 0.000 0.285 105 N C -2.776 172.837 175.510 0.172 0.000 1.112 105 N CA -1.543 51.570 53.050 0.105 0.000 0.857 105 N CB 1.539 40.065 38.487 0.065 0.000 1.376 105 N HN -0.217 nan 8.380 nan 0.000 0.526 106 P HA 0.223 nan 4.420 nan 0.000 0.266 106 P C -2.657 174.682 177.300 0.065 0.000 1.195 106 P CA -0.708 62.438 63.100 0.077 0.000 0.768 106 P CB -0.059 31.676 31.700 0.059 0.000 0.838 107 P HA 0.119 nan 4.420 nan 0.000 0.272 107 P C 0.088 177.413 177.300 0.041 0.000 1.240 107 P CA -0.040 63.096 63.100 0.060 0.000 0.791 107 P CB 0.382 32.127 31.700 0.075 0.000 0.978 108 S N 0.480 116.201 115.700 0.036 0.000 2.661 108 S HA 0.380 4.832 4.470 -0.030 0.000 0.265 108 S C 0.175 174.782 174.600 0.012 0.000 1.225 108 S CA -0.548 57.663 58.200 0.017 0.000 0.986 108 S CB 0.203 63.405 63.200 0.002 0.000 1.008 108 S HN 0.292 nan 8.310 nan 0.000 0.565 109 R N 1.424 121.929 120.500 0.008 0.000 2.358 109 R HA 0.344 4.666 4.340 -0.030 0.000 0.309 109 R C -0.604 175.710 176.300 0.022 0.000 1.026 109 R CA -0.321 55.782 56.100 0.005 0.000 0.909 109 R CB 1.302 31.616 30.300 0.023 0.000 1.153 109 R HN 0.742 nan 8.270 nan 0.000 0.515 110 T N -0.510 114.037 114.554 -0.012 0.000 2.902 110 T HA 0.592 4.923 4.350 -0.030 0.000 0.283 110 T C -0.132 174.562 174.700 -0.011 0.000 1.009 110 T CA -0.958 61.124 62.100 -0.030 0.000 1.051 110 T CB 2.007 70.823 68.868 -0.085 0.000 0.999 110 T HN 0.321 nan 8.240 nan 0.000 0.474 111 R N 0.955 121.442 120.500 -0.022 0.000 2.502 111 R HA 0.394 4.716 4.340 -0.030 0.000 0.298 111 R C -1.753 174.510 176.300 -0.062 0.000 1.018 111 R CA -0.574 55.531 56.100 0.008 0.000 0.899 111 R CB 0.376 30.691 30.300 0.026 0.000 1.181 111 R HN 0.887 nan 8.270 nan 0.000 0.444 112 H N 3.991 123.070 119.070 0.015 0.000 2.724 112 H HA 0.307 4.847 4.556 -0.026 0.000 0.278 112 H C -0.641 174.726 175.328 0.065 0.000 1.159 112 H CA -0.530 55.537 56.048 0.031 0.000 1.254 112 H CB 0.765 30.505 29.762 -0.037 0.000 1.412 112 H HN 0.272 nan 8.280 nan 0.000 0.488 113 L N 4.642 125.968 121.223 0.172 0.000 2.278 113 L HA 0.276 4.598 4.340 -0.030 0.000 0.287 113 L C -0.769 176.212 176.870 0.184 0.000 1.072 113 L CA -0.249 54.669 54.840 0.130 0.000 0.819 113 L CB 0.455 42.563 42.059 0.082 0.000 1.176 113 L HN 0.361 nan 8.230 nan 0.000 0.435 114 V N 4.949 124.971 119.914 0.179 0.000 2.417 114 V HA 0.711 4.813 4.120 -0.030 0.000 0.291 114 V C 0.041 176.261 176.094 0.211 0.000 1.024 114 V CA -0.201 62.224 62.300 0.210 0.000 0.861 114 V CB 1.276 33.242 31.823 0.238 0.000 0.985 114 V HN 0.883 nan 8.190 nan 0.000 0.436 115 S N 2.924 118.707 115.700 0.138 0.000 2.880 115 S HA 0.540 4.992 4.470 -0.030 0.000 0.308 115 S C -0.233 174.398 174.600 0.052 0.000 1.195 115 S CA -0.458 57.809 58.200 0.112 0.000 0.866 115 S CB 1.217 64.464 63.200 0.079 0.000 1.254 115 S HN 0.889 nan 8.310 nan 0.000 0.571 116 N N -0.223 118.496 118.700 0.032 0.000 2.747 116 N HA -0.129 4.593 4.740 -0.030 0.000 0.249 116 N C -0.709 174.786 175.510 -0.025 0.000 1.107 116 N CA 0.842 53.889 53.050 -0.005 0.000 0.707 116 N CB -1.681 36.794 38.487 -0.019 0.000 1.054 116 N HN 0.302 nan 8.380 nan 0.000 0.555 117 V N 1.190 121.104 119.914 0.000 0.000 2.397 117 V HA 0.181 4.282 4.120 -0.030 0.000 0.262 117 V C 0.935 177.020 176.094 -0.015 0.000 1.047 117 V CA 0.094 62.393 62.300 -0.003 0.000 1.003 117 V CB 0.056 31.911 31.823 0.053 0.000 1.037 117 V HN 0.165 nan 8.190 nan 0.000 0.480 118 I N 5.569 126.106 120.570 -0.055 0.000 2.378 118 I HA 0.446 4.597 4.170 -0.030 0.000 0.291 118 I C -0.354 175.797 176.117 0.057 0.000 0.992 118 I CA -0.649 60.656 61.300 0.008 0.000 1.154 118 I CB 1.900 39.933 38.000 0.055 0.000 1.315 118 I HN 0.254 nan 8.210 nan 0.000 0.448 119 V N 6.473 126.463 119.914 0.127 0.000 2.417 119 V HA 0.419 4.521 4.120 -0.030 0.000 0.291 119 V C -0.068 176.183 176.094 0.262 0.000 1.024 119 V CA -0.731 61.652 62.300 0.139 0.000 0.861 119 V CB 1.660 33.475 31.823 -0.013 0.000 0.985 119 V HN 0.636 nan 8.190 nan 0.000 0.436 120 K N 3.562 124.169 120.400 0.346 0.000 2.345 120 K HA 0.508 4.810 4.320 -0.030 0.000 0.255 120 K C -0.562 176.229 176.600 0.319 0.000 0.934 120 K CA -0.572 55.904 56.287 0.316 0.000 0.801 120 K CB 1.842 34.524 32.500 0.303 0.000 1.137 120 K HN 0.781 nan 8.250 nan 0.000 0.424 121 E N 1.890 122.253 120.200 0.271 0.000 2.283 121 E HA 0.090 4.422 4.350 -0.030 0.000 0.278 121 E C 0.103 176.743 176.600 0.067 0.000 1.027 121 E CA -0.371 56.163 56.400 0.224 0.000 0.843 121 E CB 1.429 31.256 29.700 0.212 0.000 1.062 121 E HN 0.677 nan 8.360 nan 0.000 0.401 122 T N -1.271 113.261 114.554 -0.036 0.000 2.892 122 T HA 0.462 4.794 4.350 -0.030 0.000 0.280 122 T C 0.986 175.647 174.700 -0.066 0.000 1.004 122 T CA -0.301 61.771 62.100 -0.046 0.000 0.950 122 T CB 1.232 70.065 68.868 -0.058 0.000 1.309 122 T HN 0.382 nan 8.240 nan 0.000 0.592 123 A N -0.022 122.764 122.820 -0.056 0.000 2.206 123 A HA 0.292 4.594 4.320 -0.030 0.000 0.211 123 A C 1.060 178.603 177.584 -0.069 0.000 1.158 123 A CA 0.199 52.205 52.037 -0.052 0.000 0.761 123 A CB -0.820 18.156 19.000 -0.039 0.000 0.801 123 A HN 0.793 nan 8.150 nan 0.000 0.473 124 T N 2.397 116.893 114.554 -0.098 0.000 2.758 124 T HA 0.476 4.808 4.350 -0.030 0.000 0.285 124 T C -2.840 171.755 174.700 -0.175 0.000 0.981 124 T CA -1.202 60.830 62.100 -0.113 0.000 0.965 124 T CB 1.496 70.301 68.868 -0.105 0.000 0.927 124 T HN 0.008 nan 8.240 nan 0.000 0.448 125 P HA 0.159 nan 4.420 nan 0.000 0.266 125 P C 0.281 177.441 177.300 -0.233 0.000 1.195 125 P CA 0.320 63.320 63.100 -0.167 0.000 0.768 125 P CB 0.287 31.934 31.700 -0.090 0.000 0.838 126 D N -1.389 118.815 120.400 -0.327 0.000 2.978 126 D HA -0.133 4.489 4.640 -0.030 0.000 0.205 126 D C -0.303 175.705 176.300 -0.487 0.000 1.093 126 D CA 1.540 55.366 54.000 -0.290 0.000 1.006 126 D CB -1.792 38.967 40.800 -0.068 0.000 1.116 126 D HN 0.354 nan 8.370 nan 0.000 0.419 127 T N 0.301 114.461 114.554 -0.657 0.000 2.794 127 T HA 0.635 4.967 4.350 -0.030 0.000 0.280 127 T C -0.060 174.203 174.700 -0.730 0.000 0.987 127 T CA -0.325 61.494 62.100 -0.468 0.000 0.993 127 T CB 0.899 69.638 68.868 -0.215 0.000 0.939 127 T HN -0.080 nan 8.240 nan 0.000 0.449 128 F N 1.053 121.016 119.950 0.022 0.000 2.565 128 F HA 0.459 4.968 4.527 -0.030 0.000 0.313 128 F C 0.341 176.169 175.800 0.047 0.000 1.091 128 F CA -1.156 56.859 58.000 0.026 0.000 0.915 128 F CB 1.855 40.846 39.000 -0.015 0.000 1.208 128 F HN 0.419 nan 8.300 nan 0.000 0.453 129 E N 2.158 122.530 120.200 0.286 0.000 2.134 129 E HA 0.638 4.970 4.350 -0.030 0.000 0.278 129 E C -1.659 175.158 176.600 0.362 0.000 0.959 129 E CA -0.494 56.082 56.400 0.294 0.000 0.783 129 E CB 1.327 31.200 29.700 0.287 0.000 1.095 129 E HN 0.467 nan 8.360 nan 0.000 0.399 130 V N 4.475 124.534 119.914 0.241 0.000 2.588 130 V HA 0.318 4.420 4.120 -0.030 0.000 0.304 130 V C -0.384 175.642 176.094 -0.113 0.000 1.042 130 V CA -1.049 61.310 62.300 0.099 0.000 0.877 130 V CB 1.788 33.687 31.823 0.126 0.000 0.996 130 V HN 0.676 nan 8.190 nan 0.000 0.425 131 N N 2.562 120.952 118.700 -0.517 0.000 2.443 131 N HA 0.747 5.469 4.740 -0.030 0.000 0.295 131 N C -0.648 174.688 175.510 -0.290 0.000 1.076 131 N CA -0.096 52.579 53.050 -0.624 0.000 0.919 131 N CB 1.738 39.399 38.487 -1.376 0.000 1.176 131 N HN 0.927 nan 8.380 nan 0.000 0.487 132 S N 1.183 116.768 115.700 -0.191 0.000 2.550 132 S HA 0.852 5.304 4.470 -0.030 0.000 0.270 132 S C -1.224 173.347 174.600 -0.049 0.000 1.145 132 S CA -0.993 57.126 58.200 -0.136 0.000 0.852 132 S CB 1.039 64.076 63.200 -0.273 0.000 1.119 132 S HN 0.691 nan 8.310 nan 0.000 0.465 133 A N 1.343 124.151 122.820 -0.019 0.000 2.311 133 A HA 1.004 5.306 4.320 -0.030 0.000 0.334 133 A C -0.662 176.983 177.584 0.102 0.000 1.139 133 A CA -0.917 51.106 52.037 -0.024 0.000 0.830 133 A CB 0.552 19.514 19.000 -0.062 0.000 1.234 133 A HN 1.759 nan 8.150 nan 0.000 0.483 134 F N -1.557 118.407 119.950 0.024 0.000 2.686 134 F HA 0.804 5.312 4.527 -0.032 0.000 0.311 134 F C -1.398 174.453 175.800 0.085 0.000 1.128 134 F CA -1.293 56.744 58.000 0.061 0.000 0.946 134 F CB 1.179 40.238 39.000 0.098 0.000 1.336 134 F HN 0.336 nan 8.300 nan 0.000 0.457 135 I N 3.054 123.821 120.570 0.329 0.000 2.439 135 I HA 0.362 4.514 4.170 -0.030 0.000 0.285 135 I C -1.295 175.035 176.117 0.356 0.000 1.021 135 I CA -0.653 60.818 61.300 0.285 0.000 1.091 135 I CB 1.981 40.069 38.000 0.146 0.000 1.242 135 I HN 0.649 nan 8.210 nan 0.000 0.439 136 L N 7.348 128.835 121.223 0.440 0.000 2.255 136 L HA 0.383 4.705 4.340 -0.030 0.000 0.289 136 L C -1.076 175.937 176.870 0.239 0.000 1.046 136 L CA -0.581 54.361 54.840 0.170 0.000 0.816 136 L CB 0.642 42.706 42.059 0.009 0.000 1.197 136 L HN 0.509 nan 8.230 nan 0.000 0.427 137 Y N 5.942 126.246 120.300 0.007 0.000 2.336 137 Y HA 0.385 4.914 4.550 -0.034 0.000 0.335 137 Y C -0.275 175.622 175.900 -0.005 0.000 1.046 137 Y CA -0.248 57.859 58.100 0.011 0.000 1.198 137 Y CB 0.526 38.975 38.460 -0.018 0.000 1.182 137 Y HN 0.481 nan 8.280 nan 0.000 0.502 138 R N 6.628 126.959 120.500 -0.282 0.000 2.476 138 R HA 0.263 4.585 4.340 -0.030 0.000 0.305 138 R C -1.813 174.321 176.300 -0.277 0.000 0.965 138 R CA -0.415 55.598 56.100 -0.146 0.000 0.867 138 R CB 1.110 31.441 30.300 0.050 0.000 1.176 138 R HN 0.942 nan 8.270 nan 0.000 0.447 139 N N 3.719 122.350 118.700 -0.116 0.000 2.354 139 N HA 0.321 5.042 4.740 -0.030 0.000 0.287 139 N C -1.337 174.162 175.510 -0.019 0.000 1.016 139 N CA -0.396 52.614 53.050 -0.068 0.000 0.871 139 N CB 1.870 40.407 38.487 0.083 0.000 1.299 139 N HN 0.569 nan 8.380 nan 0.000 0.482 140 R N 4.861 125.347 120.500 -0.025 0.000 2.574 140 R HA 0.431 4.752 4.340 -0.030 0.000 0.288 140 R C 0.492 176.791 176.300 -0.002 0.000 1.004 140 R CA -0.290 55.806 56.100 -0.007 0.000 0.895 140 R CB 0.979 31.274 30.300 -0.008 0.000 1.191 140 R HN 0.721 nan 8.270 nan 0.000 0.444 141 L N 1.037 122.265 121.223 0.008 0.000 5.895 141 L HA -0.466 3.856 4.340 -0.030 0.000 0.053 141 L C 1.129 178.003 176.870 0.006 0.000 2.741 141 L CA 1.815 56.660 54.840 0.009 0.000 1.500 141 L CB -1.050 41.012 42.059 0.005 0.000 2.928 141 L HN 0.798 nan 8.230 nan 0.000 1.023 142 E N -0.829 119.372 120.200 0.001 0.000 2.110 142 E HA 0.076 4.408 4.350 -0.030 0.000 0.193 142 E C 1.546 178.147 176.600 0.001 0.000 0.950 142 E CA 0.740 57.141 56.400 0.002 0.000 0.840 142 E CB 0.280 29.979 29.700 -0.002 0.000 0.809 142 E HN 0.363 nan 8.360 nan 0.000 0.465 143 R N 0.206 120.702 120.500 -0.006 0.000 2.544 143 R HA 0.158 4.480 4.340 -0.030 0.000 0.303 143 R C 0.138 176.423 176.300 -0.025 0.000 0.939 143 R CA -0.046 56.048 56.100 -0.010 0.000 1.102 143 R CB 0.541 30.834 30.300 -0.012 0.000 1.440 143 R HN 0.111 nan 8.270 nan 0.000 0.532 144 Q N 1.812 121.593 119.800 -0.032 0.000 2.286 144 Q HA 0.212 4.534 4.340 -0.030 0.000 0.267 144 Q C -1.084 174.858 176.000 -0.096 0.000 1.028 144 Q CA 0.257 56.027 55.803 -0.055 0.000 0.901 144 Q CB 0.899 29.611 28.738 -0.043 0.000 1.183 144 Q HN -0.165 nan 8.270 nan 0.000 0.392 145 V N 5.265 125.095 119.914 -0.140 0.000 2.483 145 V HA 0.330 4.432 4.120 -0.030 0.000 0.297 145 V C -1.046 174.870 176.094 -0.296 0.000 1.027 145 V CA -0.770 61.371 62.300 -0.265 0.000 0.855 145 V CB 2.050 33.736 31.823 -0.229 0.000 0.995 145 V HN 0.818 nan 8.190 nan 0.000 0.424 146 D N 5.487 125.661 120.400 -0.377 0.000 2.492 146 D HA 0.523 5.144 4.640 -0.030 0.000 0.248 146 D C -0.619 175.347 176.300 -0.557 0.000 1.101 146 D CA -0.124 53.611 54.000 -0.442 0.000 0.840 146 D CB 2.767 43.368 40.800 -0.332 0.000 1.209 146 D HN 0.323 nan 8.370 nan 0.000 0.524 147 I N 2.539 122.778 120.570 -0.551 0.000 2.330 147 I HA 0.304 4.456 4.170 -0.030 0.000 0.289 147 I C -0.506 175.364 176.117 -0.412 0.000 1.001 147 I CA -0.647 60.452 61.300 -0.335 0.000 1.193 147 I CB 0.581 38.502 38.000 -0.133 0.000 1.345 147 I HN 0.082 nan 8.210 nan 0.000 0.461 148 F N 4.893 124.886 119.950 0.071 0.000 2.450 148 F HA 0.782 5.305 4.527 -0.007 0.000 0.332 148 F C 0.452 176.337 175.800 0.141 0.000 1.093 148 F CA -0.623 57.472 58.000 0.158 0.000 1.003 148 F CB 1.659 40.881 39.000 0.369 0.000 1.151 148 F HN 0.398 nan 8.300 nan 0.000 0.474 149 A N 1.343 124.263 122.820 0.167 0.000 2.435 149 A HA 0.971 5.273 4.320 -0.030 0.000 0.304 149 A C -0.335 177.013 177.584 -0.394 0.000 1.064 149 A CA -0.091 51.863 52.037 -0.140 0.000 0.727 149 A CB 1.622 20.557 19.000 -0.108 0.000 1.284 149 A HN 1.108 nan 8.150 nan 0.000 0.415 150 G N -0.273 107.924 108.800 -1.005 0.000 2.435 150 G HA2 0.535 4.477 3.960 -0.030 0.000 0.296 150 G HA3 0.535 4.477 3.960 -0.030 0.000 0.296 150 G C -1.584 172.830 174.900 -0.810 0.000 1.240 150 G CA 0.055 44.648 45.100 -0.845 0.000 0.872 150 G HN 0.928 nan 8.290 nan 0.000 0.480 151 E N -0.394 119.632 120.200 -0.290 0.000 2.308 151 E HA 0.632 4.964 4.350 -0.030 0.000 0.275 151 E C -1.136 175.544 176.600 0.133 0.000 0.890 151 E CA -0.718 55.648 56.400 -0.057 0.000 0.754 151 E CB 2.147 31.802 29.700 -0.075 0.000 1.207 151 E HN 0.394 nan 8.360 nan 0.000 0.426 152 R N 2.481 123.065 120.500 0.140 0.000 2.445 152 R HA 0.462 4.784 4.340 -0.030 0.000 0.308 152 R C -0.658 175.646 176.300 0.008 0.000 0.961 152 R CA -0.472 55.681 56.100 0.089 0.000 0.862 152 R CB 1.363 31.710 30.300 0.078 0.000 1.144 152 R HN 0.357 nan 8.270 nan 0.000 0.447 153 R N 2.512 123.029 120.500 0.028 0.000 2.310 153 R HA 0.296 4.618 4.340 -0.030 0.000 0.316 153 R C -1.116 175.258 176.300 0.123 0.000 1.004 153 R CA -0.775 55.367 56.100 0.070 0.000 0.900 153 R CB 1.232 31.602 30.300 0.118 0.000 1.152 153 R HN 0.484 nan 8.270 nan 0.000 0.513 154 D N 1.535 122.028 120.400 0.154 0.000 2.269 154 D HA 0.291 4.913 4.640 -0.030 0.000 0.244 154 D C -0.401 176.001 176.300 0.170 0.000 0.992 154 D CA -0.632 53.475 54.000 0.178 0.000 0.894 154 D CB 2.557 43.504 40.800 0.245 0.000 1.248 154 D HN 0.033 nan 8.370 nan 0.000 0.468 155 V N 2.306 122.306 119.914 0.143 0.000 2.328 155 V HA 0.330 4.432 4.120 -0.030 0.000 0.278 155 V C 0.095 176.238 176.094 0.081 0.000 1.021 155 V CA -0.591 61.779 62.300 0.118 0.000 0.838 155 V CB 0.654 32.536 31.823 0.099 0.000 0.999 155 V HN 0.281 nan 8.190 nan 0.000 0.447 156 L N 5.447 126.708 121.223 0.065 0.000 2.334 156 L HA 0.708 5.030 4.340 -0.030 0.000 0.272 156 L C 0.101 177.031 176.870 0.100 0.000 1.020 156 L CA -0.756 54.081 54.840 -0.006 0.000 0.812 156 L CB 1.820 43.734 42.059 -0.242 0.000 1.264 156 L HN 0.511 nan 8.230 nan 0.000 0.439 157 R N 1.125 121.685 120.500 0.099 0.000 2.686 157 R HA 0.441 4.763 4.340 -0.030 0.000 0.286 157 R C -0.808 175.596 176.300 0.173 0.000 0.969 157 R CA -1.067 55.103 56.100 0.117 0.000 0.898 157 R CB 1.992 32.299 30.300 0.011 0.000 1.183 157 R HN 0.437 nan 8.270 nan 0.000 0.456 158 R N 1.282 121.864 120.500 0.138 0.000 2.538 158 R HA 0.167 4.488 4.340 -0.030 0.000 0.282 158 R C -0.609 175.595 176.300 -0.160 0.000 1.009 158 R CA 0.347 56.374 56.100 -0.122 0.000 1.063 158 R CB 0.828 31.092 30.300 -0.060 0.000 0.945 158 R HN 0.663 nan 8.270 nan 0.000 0.414 159 A N 2.397 125.060 122.820 -0.262 0.000 2.393 159 A HA 0.159 4.460 4.320 -0.030 0.000 0.306 159 A C -0.663 176.824 177.584 -0.161 0.000 1.050 159 A CA -0.781 51.159 52.037 -0.162 0.000 0.724 159 A CB 1.533 20.466 19.000 -0.112 0.000 1.248 159 A HN 0.583 nan 8.150 nan 0.000 0.424 160 D N 1.969 122.303 120.400 -0.110 0.000 2.688 160 D HA 0.240 4.861 4.640 -0.030 0.000 0.228 160 D C 0.140 176.399 176.300 -0.069 0.000 1.116 160 D CA 0.267 54.214 54.000 -0.089 0.000 1.023 160 D CB -0.359 40.399 40.800 -0.070 0.000 1.100 160 D HN 0.597 nan 8.370 nan 0.000 0.487 161 N N 0.110 118.769 118.700 -0.069 0.000 3.343 161 N HA 0.225 4.947 4.740 -0.030 0.000 0.330 161 N C 0.573 176.069 175.510 -0.022 0.000 1.560 161 N CA -0.662 52.365 53.050 -0.038 0.000 0.752 161 N CB 0.192 38.664 38.487 -0.026 0.000 1.863 161 N HN -0.220 nan 8.380 nan 0.000 0.636 162 N N -0.747 117.954 118.700 0.002 0.000 2.142 162 N HA 0.028 4.750 4.740 -0.030 0.000 0.186 162 N C 1.095 176.629 175.510 0.039 0.000 1.023 162 N CA 1.045 54.104 53.050 0.014 0.000 0.852 162 N CB -0.317 38.180 38.487 0.016 0.000 0.998 162 N HN 0.427 nan 8.380 nan 0.000 0.424 163 L N -0.766 120.511 121.223 0.089 0.000 2.529 163 L HA 0.265 4.587 4.340 -0.030 0.000 0.223 163 L C 1.587 178.608 176.870 0.251 0.000 1.113 163 L CA 0.642 55.596 54.840 0.190 0.000 0.861 163 L CB -0.134 42.071 42.059 0.243 0.000 1.012 163 L HN 0.301 nan 8.230 nan 0.000 0.461 164 G N -1.486 107.339 108.800 0.041 0.000 2.234 164 G HA2 -0.277 3.665 3.960 -0.030 0.000 0.235 164 G HA3 -0.277 3.665 3.960 -0.030 0.000 0.235 164 G C 0.275 174.761 174.900 -0.690 0.000 0.997 164 G CA -0.049 44.880 45.100 -0.285 0.000 0.623 164 G HN 0.173 nan 8.290 nan 0.000 0.514 165 F N 0.875 120.757 119.950 -0.113 0.000 2.613 165 F HA 0.727 5.236 4.527 -0.029 0.000 0.314 165 F C 0.401 176.059 175.800 -0.236 0.000 1.075 165 F CA -0.312 57.461 58.000 -0.378 0.000 0.945 165 F CB 2.238 40.614 39.000 -1.040 0.000 1.310 165 F HN 0.368 nan 8.300 nan 0.000 0.467 166 S N 0.677 116.356 115.700 -0.035 0.000 2.566 166 S HA 0.823 5.275 4.470 -0.030 0.000 0.298 166 S C -1.057 173.524 174.600 -0.031 0.000 1.083 166 S CA -0.784 57.407 58.200 -0.016 0.000 0.978 166 S CB 1.582 64.757 63.200 -0.042 0.000 1.073 166 S HN 0.491 nan 8.310 nan 0.000 0.491 167 I N 2.233 122.804 120.570 0.003 0.000 2.304 167 I HA 0.456 4.608 4.170 -0.030 0.000 0.291 167 I C 1.025 177.160 176.117 0.030 0.000 1.018 167 I CA -0.659 60.664 61.300 0.039 0.000 1.260 167 I CB 1.370 39.424 38.000 0.090 0.000 1.390 167 I HN 0.937 nan 8.210 nan 0.000 0.475 168 A N 5.900 128.750 122.820 0.049 0.000 2.014 168 A HA 0.202 4.504 4.320 -0.030 0.000 0.210 168 A C 0.836 178.483 177.584 0.104 0.000 1.188 168 A CA 0.688 52.758 52.037 0.055 0.000 0.731 168 A CB 0.291 19.313 19.000 0.037 0.000 0.858 168 A HN 0.676 nan 8.150 nan 0.000 0.464 169 K N -0.786 119.690 120.400 0.127 0.000 2.557 169 K HA 0.506 4.808 4.320 -0.030 0.000 0.257 169 K C -1.474 175.217 176.600 0.153 0.000 0.933 169 K CA -0.613 55.769 56.287 0.158 0.000 0.820 169 K CB 1.667 34.257 32.500 0.151 0.000 1.330 169 K HN 0.236 nan 8.250 nan 0.000 0.432 170 R N 2.301 122.878 120.500 0.129 0.000 2.515 170 R HA 0.383 4.705 4.340 -0.030 0.000 0.291 170 R C -1.613 174.663 176.300 -0.040 0.000 1.046 170 R CA -0.359 55.776 56.100 0.059 0.000 0.914 170 R CB 2.088 32.426 30.300 0.064 0.000 1.191 170 R HN 0.565 nan 8.270 nan 0.000 0.435 171 T N 5.893 120.448 114.554 0.000 0.000 2.779 171 T HA 0.460 4.792 4.350 -0.030 0.000 0.280 171 T C -0.233 174.404 174.700 -0.105 0.000 0.987 171 T CA -0.414 61.672 62.100 -0.023 0.000 0.966 171 T CB 0.784 69.696 68.868 0.072 0.000 0.933 171 T HN 0.421 nan 8.240 nan 0.000 0.442 172 I N 4.043 124.505 120.570 -0.180 0.000 2.328 172 I HA 0.330 4.482 4.170 -0.030 0.000 0.287 172 I C -0.285 175.750 176.117 -0.138 0.000 1.012 172 I CA -0.559 60.669 61.300 -0.120 0.000 1.195 172 I CB 1.032 38.915 38.000 -0.194 0.000 1.350 172 I HN 0.378 nan 8.210 nan 0.000 0.464 173 L N 7.162 128.327 121.223 -0.097 0.000 2.288 173 L HA 0.376 4.697 4.340 -0.030 0.000 0.283 173 L C -0.383 176.477 176.870 -0.016 0.000 1.072 173 L CA -0.483 54.313 54.840 -0.072 0.000 0.862 173 L CB 0.530 42.504 42.059 -0.141 0.000 1.245 173 L HN 0.458 nan 8.230 nan 0.000 0.432 174 L N 3.258 124.475 121.223 -0.011 0.000 2.305 174 L HA 0.235 4.557 4.340 -0.030 0.000 0.281 174 L C 0.305 177.164 176.870 -0.018 0.000 1.085 174 L CA 0.173 55.000 54.840 -0.023 0.000 0.813 174 L CB 0.828 42.849 42.059 -0.062 0.000 1.157 174 L HN 0.401 nan 8.230 nan 0.000 0.436 175 D N 6.342 126.719 120.400 -0.037 0.000 2.551 175 D HA 0.428 5.050 4.640 -0.030 0.000 0.223 175 D C -0.391 175.892 176.300 -0.028 0.000 1.144 175 D CA 0.314 54.290 54.000 -0.040 0.000 1.025 175 D CB 0.371 41.135 40.800 -0.060 0.000 1.085 175 D HN 0.584 nan 8.370 nan 0.000 0.506 176 A N 0.283 123.085 122.820 -0.029 0.000 2.605 176 A HA 0.489 4.791 4.320 -0.030 0.000 0.294 176 A C 0.528 178.099 177.584 -0.022 0.000 1.062 176 A CA -0.516 51.507 52.037 -0.024 0.000 0.682 176 A CB 1.217 20.211 19.000 -0.010 0.000 1.278 176 A HN 0.203 nan 8.150 nan 0.000 0.410 177 S N -0.217 115.472 115.700 -0.019 0.000 2.738 177 S HA 0.237 4.688 4.470 -0.030 0.000 0.216 177 S C 0.638 175.253 174.600 0.024 0.000 0.968 177 S CA 0.966 59.163 58.200 -0.005 0.000 0.879 177 S CB -0.371 62.814 63.200 -0.025 0.000 0.837 177 S HN 0.852 nan 8.310 nan 0.000 0.622 178 T N 5.013 119.570 114.554 0.005 0.000 2.749 178 T HA 0.476 4.808 4.350 -0.030 0.000 0.295 178 T C -0.429 174.266 174.700 -0.008 0.000 0.936 178 T CA -0.531 61.573 62.100 0.008 0.000 1.060 178 T CB 0.485 69.350 68.868 -0.005 0.000 0.904 178 T HN 0.121 nan 8.240 nan 0.000 0.500 179 L N 4.693 125.913 121.223 -0.005 0.000 2.477 179 L HA 0.115 4.437 4.340 -0.030 0.000 0.272 179 L C 1.560 178.413 176.870 -0.028 0.000 1.157 179 L CA 0.167 54.996 54.840 -0.017 0.000 0.889 179 L CB -0.571 41.479 42.059 -0.015 0.000 1.158 179 L HN 0.740 nan 8.230 nan 0.000 0.473 180 L N 1.359 122.543 121.223 -0.066 0.000 2.376 180 L HA -0.055 4.267 4.340 -0.030 0.000 0.219 180 L C 1.384 178.202 176.870 -0.086 0.000 1.133 180 L CA 0.485 55.272 54.840 -0.088 0.000 0.816 180 L CB -0.088 41.891 42.059 -0.133 0.000 0.933 180 L HN 0.718 nan 8.230 nan 0.000 0.449 181 S N 0.514 116.177 115.700 -0.062 0.000 2.585 181 S HA 0.076 4.528 4.470 -0.030 0.000 0.277 181 S C 1.320 175.937 174.600 0.029 0.000 1.241 181 S CA -0.768 57.430 58.200 -0.004 0.000 1.041 181 S CB 0.901 64.186 63.200 0.142 0.000 0.987 181 S HN 0.370 nan 8.310 nan 0.000 0.512 182 N N 2.733 121.446 118.700 0.022 0.000 2.396 182 N HA -0.078 4.644 4.740 -0.030 0.000 0.180 182 N C 0.033 175.558 175.510 0.025 0.000 1.028 182 N CA 0.678 53.737 53.050 0.016 0.000 0.893 182 N CB -0.720 37.771 38.487 0.006 0.000 0.967 182 N HN 0.752 nan 8.380 nan 0.000 0.440 183 N N -0.658 118.071 118.700 0.048 0.000 2.934 183 N HA 0.302 5.024 4.740 -0.030 0.000 0.253 183 N C -1.560 173.989 175.510 0.065 0.000 1.466 183 N CA -0.858 52.213 53.050 0.035 0.000 0.858 183 N CB 0.723 39.218 38.487 0.014 0.000 1.459 183 N HN -0.024 nan 8.380 nan 0.000 0.532 184 L N 1.027 122.264 121.223 0.024 0.000 2.709 184 L HA 0.364 4.686 4.340 -0.030 0.000 0.236 184 L C 0.774 177.661 176.870 0.027 0.000 1.266 184 L CA -0.371 54.505 54.840 0.061 0.000 0.987 184 L CB 0.603 42.727 42.059 0.108 0.000 1.306 184 L HN 0.803 nan 8.230 nan 0.000 0.467 185 S N -0.384 115.272 115.700 -0.073 0.000 2.603 185 S HA 0.110 4.561 4.470 -0.030 0.000 0.220 185 S C 0.738 175.136 174.600 -0.336 0.000 0.967 185 S CA -0.320 57.780 58.200 -0.167 0.000 0.920 185 S CB -0.002 63.136 63.200 -0.103 0.000 0.773 185 S HN 0.479 nan 8.310 nan 0.000 0.529 186 M N -0.122 119.247 119.600 -0.385 0.000 2.654 186 M HA 0.671 5.133 4.480 -0.030 0.000 0.310 186 M C -1.393 174.444 176.300 -0.771 0.000 1.211 186 M CA -1.150 53.841 55.300 -0.515 0.000 0.947 186 M CB -0.025 32.291 32.600 -0.473 0.000 1.647 186 M HN -0.017 nan 8.290 nan 0.000 0.481 187 F N 0.721 120.391 119.950 -0.467 0.000 2.432 187 F HA 0.711 5.221 4.527 -0.028 0.000 0.329 187 F C -0.550 174.946 175.800 -0.506 0.000 1.076 187 F CA -0.195 57.515 58.000 -0.483 0.000 1.018 187 F CB 1.360 39.891 39.000 -0.782 0.000 1.201 187 F HN 0.448 nan 8.300 nan 0.000 0.489 188 F N 0.000 119.999 119.950 0.081 0.000 2.286 188 F HA 0.000 4.506 4.527 -0.035 0.000 0.279 188 F CA 0.000 57.961 58.000 -0.066 0.000 1.383 188 F CB 0.000 38.876 39.000 -0.206 0.000 1.145 188 F HN 0.000 nan 8.300 nan 0.000 0.574