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 1an0_1_A DATA FIRST_RESID 2 DATA SEQUENCE QTIKCVVVGD GAVGKTCLLI SYTTNKFPSE YVPTVFDNYA VTVXIGGEPY DATA SEQUENCE TLGLFDTAGQ EDYDRLRPLS YPQTDVFLVC FSVVSPSSFE NVKEKWVPEI DATA SEQUENCE THHcPKTPFL LVGTQIDLRD DPSTIEKLAK NKQKPITPET AEKLARDLKA DATA SEQUENCE VKYVECSALT QKGLKNVFDE AILAALEPPE PKKSRRcV 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.071 176.000 0.119 0.000 1.003 2 Q CA 0.000 55.777 55.803 -0.043 0.000 1.022 2 Q CB 0.000 28.507 28.738 -0.384 0.000 1.108 3 T N 2.103 116.744 114.554 0.145 0.000 2.918 3 T HA 0.763 5.113 4.350 0.000 0.000 0.283 3 T C 0.216 175.024 174.700 0.180 0.000 1.001 3 T CA -0.471 61.727 62.100 0.163 0.000 1.041 3 T CB 0.867 69.806 68.868 0.119 0.000 1.028 3 T HN 0.444 nan 8.240 nan 0.000 0.511 4 I N 1.637 122.299 120.570 0.154 0.000 2.540 4 I HA 0.301 4.472 4.170 0.000 0.000 0.280 4 I C -0.296 175.894 176.117 0.122 0.000 1.083 4 I CA -0.731 60.634 61.300 0.110 0.000 1.080 4 I CB 1.587 39.635 38.000 0.080 0.000 1.205 4 I HN 0.458 nan 8.210 nan 0.000 0.459 5 K N 5.709 126.173 120.400 0.106 0.000 2.227 5 K HA 0.529 4.849 4.320 0.000 0.000 0.280 5 K C -0.866 175.772 176.600 0.064 0.000 1.041 5 K CA -0.332 56.044 56.287 0.149 0.000 0.905 5 K CB 1.509 34.047 32.500 0.063 0.000 1.068 5 K HN 0.694 nan 8.250 nan 0.000 0.470 6 C N 5.241 124.628 119.300 0.145 0.000 2.344 6 C HA 0.529 4.990 4.460 0.000 0.000 0.326 6 C C -0.952 174.103 174.990 0.110 0.000 1.201 6 C CA -0.621 58.430 59.018 0.054 0.000 1.410 6 C CB -0.001 27.816 27.740 0.127 0.000 2.070 6 C HN 0.570 nan 8.230 nan 0.000 0.445 7 V N 6.976 126.829 119.914 -0.101 0.000 2.383 7 V HA 0.363 4.483 4.120 0.000 0.000 0.275 7 V C 0.343 176.533 176.094 0.160 0.000 1.036 7 V CA -0.351 61.982 62.300 0.055 0.000 0.889 7 V CB 1.214 33.020 31.823 -0.028 0.000 0.985 7 V HN 0.754 nan 8.190 nan 0.000 0.459 8 V N 5.944 125.983 119.914 0.207 0.000 2.530 8 V HA 0.455 4.575 4.120 0.000 0.000 0.282 8 V C 0.118 176.287 176.094 0.125 0.000 1.048 8 V CA -0.051 62.347 62.300 0.165 0.000 0.997 8 V CB 1.563 33.480 31.823 0.157 0.000 0.987 8 V HN 0.635 nan 8.190 nan 0.000 0.477 9 V N 3.868 123.806 119.914 0.040 0.000 3.007 9 V HA 1.061 5.181 4.120 0.000 0.000 0.311 9 V C -0.040 175.769 176.094 -0.475 0.000 1.120 9 V CA 0.527 62.718 62.300 -0.182 0.000 0.980 9 V CB 2.136 33.934 31.823 -0.042 0.000 1.033 9 V HN 1.226 nan 8.190 nan 0.000 0.429 10 G N 3.390 111.606 108.800 -0.973 0.000 2.340 10 G HA2 0.344 4.304 3.960 0.000 0.000 0.298 10 G HA3 0.344 4.304 3.960 0.000 0.000 0.298 10 G C -1.602 172.851 174.900 -0.744 0.000 1.498 10 G CA -0.706 43.807 45.100 -0.979 0.000 0.847 10 G HN 0.745 nan 8.290 nan 0.000 0.594 11 D N -0.519 119.738 120.400 -0.239 0.000 2.341 11 D HA 0.423 5.063 4.640 0.000 0.000 0.235 11 D C 1.334 177.709 176.300 0.124 0.000 1.265 11 D CA 1.383 55.528 54.000 0.242 0.000 0.888 11 D CB 0.476 41.483 40.800 0.346 0.000 1.192 11 D HN 0.666 nan 8.370 nan 0.000 0.462 12 G N -1.140 107.774 108.800 0.189 0.000 2.467 12 G HA2 0.431 4.391 3.960 0.000 0.000 0.257 12 G HA3 0.431 4.391 3.960 0.000 0.000 0.257 12 G C 0.537 175.510 174.900 0.122 0.000 1.227 12 G CA 0.177 45.366 45.100 0.148 0.000 0.835 12 G HN 0.896 nan 8.290 nan 0.000 0.556 13 A N 0.738 123.619 122.820 0.102 0.000 3.153 13 A HA -0.199 4.121 4.320 0.000 0.000 0.265 13 A C 1.853 179.485 177.584 0.080 0.000 1.212 13 A CA 1.258 53.347 52.037 0.087 0.000 1.018 13 A CB -1.780 17.273 19.000 0.088 0.000 1.130 13 A HN 1.379 nan 8.150 nan 0.000 0.873 14 V N -0.914 119.045 119.914 0.076 0.000 2.913 14 V HA 0.292 4.412 4.120 0.000 0.000 0.260 14 V C 2.005 178.122 176.094 0.039 0.000 1.098 14 V CA 2.412 64.748 62.300 0.061 0.000 1.121 14 V CB -0.243 31.612 31.823 0.053 0.000 0.714 14 V HN 2.399 nan 8.190 nan 0.000 0.487 15 G N -0.318 108.514 108.800 0.054 0.000 2.141 15 G HA2 -0.232 3.728 3.960 0.000 0.000 0.195 15 G HA3 -0.232 3.728 3.960 0.000 0.000 0.195 15 G C 0.540 175.478 174.900 0.063 0.000 1.012 15 G CA 0.457 45.598 45.100 0.068 0.000 0.696 15 G HN 0.437 nan 8.290 nan 0.000 0.508 16 K N -0.184 120.249 120.400 0.055 0.000 1.973 16 K HA 0.020 4.340 4.320 0.000 0.000 0.210 16 K C 2.745 179.403 176.600 0.097 0.000 1.045 16 K CA 2.149 58.474 56.287 0.064 0.000 0.937 16 K CB -0.447 32.083 32.500 0.049 0.000 0.721 16 K HN 0.298 nan 8.250 nan 0.000 0.438 17 T N 0.591 115.204 114.554 0.099 0.000 2.652 17 T HA -0.216 4.134 4.350 0.000 0.000 0.267 17 T C 2.111 176.832 174.700 0.036 0.000 1.039 17 T CA 1.579 63.736 62.100 0.095 0.000 1.153 17 T CB -0.655 68.256 68.868 0.071 0.000 0.863 17 T HN 0.290 nan 8.240 nan 0.000 0.428 18 C N 0.934 120.252 119.300 0.030 0.000 2.413 18 C HA -0.016 4.444 4.460 0.000 0.000 0.277 18 C C 2.655 177.701 174.990 0.093 0.000 1.265 18 C CA 0.321 59.352 59.018 0.021 0.000 1.752 18 C CB -1.478 26.342 27.740 0.133 0.000 1.998 18 C HN 0.509 nan 8.230 nan 0.000 0.489 19 L N 0.419 121.712 121.223 0.118 0.000 2.012 19 L HA -0.132 4.208 4.340 0.000 0.000 0.210 19 L C 2.328 179.300 176.870 0.169 0.000 1.073 19 L CA 1.910 56.841 54.840 0.152 0.000 0.748 19 L CB -0.531 41.605 42.059 0.128 0.000 0.891 19 L HN 0.306 nan 8.230 nan 0.000 0.431 20 L N -1.039 120.234 121.223 0.083 0.000 2.007 20 L HA -0.196 4.144 4.340 0.000 0.000 0.205 20 L C 2.506 179.197 176.870 -0.299 0.000 1.073 20 L CA 1.582 56.374 54.840 -0.080 0.000 0.744 20 L CB -0.528 41.450 42.059 -0.135 0.000 0.898 20 L HN 0.227 nan 8.230 nan 0.000 0.435 21 I N -0.802 119.561 120.570 -0.346 0.000 2.248 21 I HA -0.342 3.829 4.170 0.000 0.000 0.248 21 I C 2.810 178.819 176.117 -0.179 0.000 1.107 21 I CA 1.314 62.414 61.300 -0.334 0.000 1.373 21 I CB -0.386 37.493 38.000 -0.202 0.000 1.055 21 I HN 0.238 nan 8.210 nan 0.000 0.418 22 S N -0.009 115.658 115.700 -0.055 0.000 2.355 22 S HA -0.227 4.244 4.470 0.000 0.000 0.222 22 S C 2.130 176.742 174.600 0.020 0.000 1.031 22 S CA 1.105 59.327 58.200 0.036 0.000 0.993 22 S CB -0.373 62.929 63.200 0.170 0.000 0.859 22 S HN 0.514 nan 8.310 nan 0.000 0.453 23 Y N 2.631 122.878 120.300 -0.088 0.000 2.181 23 Y HA -0.151 4.399 4.550 0.000 0.000 0.288 23 Y C 2.609 178.382 175.900 -0.212 0.000 1.146 23 Y CA 2.301 60.317 58.100 -0.140 0.000 1.164 23 Y CB -1.010 37.276 38.460 -0.291 0.000 0.982 23 Y HN 0.469 nan 8.280 nan 0.000 0.515 24 T N -3.814 110.507 114.554 -0.388 0.000 2.942 24 T HA -0.081 4.269 4.350 0.000 0.000 0.265 24 T C 1.566 176.086 174.700 -0.300 0.000 1.062 24 T CA 1.404 63.245 62.100 -0.431 0.000 1.139 24 T CB -0.876 67.775 68.868 -0.363 0.000 0.883 24 T HN 0.476 nan 8.240 nan 0.000 0.468 25 T N -1.366 113.057 114.554 -0.218 0.000 3.023 25 T HA 0.225 4.575 4.350 0.000 0.000 0.253 25 T C 0.506 175.137 174.700 -0.115 0.000 1.038 25 T CA 0.011 62.023 62.100 -0.146 0.000 0.962 25 T CB -0.491 68.312 68.868 -0.108 0.000 1.018 25 T HN 0.379 nan 8.240 nan 0.000 0.521 26 N N 1.002 119.631 118.700 -0.118 0.000 2.747 26 N HA -0.140 4.601 4.740 0.000 0.000 0.249 26 N C -0.876 174.622 175.510 -0.020 0.000 1.107 26 N CA 0.796 53.806 53.050 -0.068 0.000 0.707 26 N CB -1.205 37.234 38.487 -0.081 0.000 1.054 26 N HN 0.530 nan 8.380 nan 0.000 0.555 27 K N 0.256 120.652 120.400 -0.006 0.000 2.695 27 K HA 0.168 4.489 4.320 0.000 0.000 0.255 27 K C -1.151 175.479 176.600 0.051 0.000 1.016 27 K CA -0.657 55.648 56.287 0.030 0.000 0.928 27 K CB 0.982 33.481 32.500 -0.001 0.000 1.235 27 K HN 0.092 nan 8.250 nan 0.000 0.467 28 F N 6.240 126.178 119.950 -0.019 0.000 2.571 28 F HA 0.078 4.605 4.527 0.000 0.000 0.384 28 F C -1.556 174.241 175.800 -0.006 0.000 1.058 28 F CA -1.462 56.531 58.000 -0.012 0.000 1.200 28 F CB 0.538 39.535 39.000 -0.006 0.000 1.077 28 F HN 0.335 nan 8.300 nan 0.000 0.558 29 P HA -0.054 nan 4.420 nan 0.000 0.248 29 P C -0.058 176.914 177.300 -0.546 0.000 1.550 29 P CA 0.278 63.071 63.100 -0.511 0.000 1.252 29 P CB -0.414 31.025 31.700 -0.434 0.000 1.869 30 S N 0.425 116.005 115.700 -0.200 0.000 2.727 30 S HA -0.041 4.429 4.470 0.000 0.000 0.226 30 S C 1.189 175.813 174.600 0.039 0.000 0.963 30 S CA 0.261 58.487 58.200 0.043 0.000 0.950 30 S CB -0.229 63.079 63.200 0.180 0.000 0.779 30 S HN 0.527 nan 8.310 nan 0.000 0.532 31 E N -0.468 119.734 120.200 0.003 0.000 2.641 31 E HA 0.223 4.573 4.350 0.000 0.000 0.201 31 E C -1.003 175.680 176.600 0.138 0.000 0.921 31 E CA -0.226 56.210 56.400 0.060 0.000 1.551 31 E CB 0.843 30.572 29.700 0.049 0.000 1.640 31 E HN 0.418 nan 8.360 nan 0.000 0.906 32 Y N 0.144 120.395 120.300 -0.082 0.000 2.333 32 Y HA 0.310 4.860 4.550 0.000 0.000 0.319 32 Y C -1.766 174.069 175.900 -0.108 0.000 1.200 32 Y CA -0.915 57.141 58.100 -0.074 0.000 1.084 32 Y CB 1.414 39.840 38.460 -0.057 0.000 1.268 32 Y HN -0.214 nan 8.280 nan 0.000 0.422 33 V N 8.225 127.915 119.914 -0.374 0.000 2.432 33 V HA 0.309 4.429 4.120 0.000 0.000 0.271 33 V C -2.092 173.780 176.094 -0.371 0.000 1.046 33 V CA -1.787 60.330 62.300 -0.306 0.000 0.945 33 V CB 0.963 32.634 31.823 -0.254 0.000 0.992 33 V HN 0.635 nan 8.190 nan 0.000 0.471 34 P HA 0.023 nan 4.420 nan 0.000 0.257 34 P C 1.033 178.236 177.300 -0.162 0.000 1.189 34 P CA 0.286 63.355 63.100 -0.051 0.000 0.780 34 P CB 0.279 31.990 31.700 0.018 0.000 0.772 35 T N -0.515 113.920 114.554 -0.197 0.000 3.228 35 T HA 0.049 4.399 4.350 0.000 0.000 0.261 35 T C 0.523 174.959 174.700 -0.441 0.000 1.171 35 T CA 0.025 61.947 62.100 -0.297 0.000 1.056 35 T CB -0.535 68.210 68.868 -0.205 0.000 0.938 35 T HN 0.043 nan 8.240 nan 0.000 0.539 36 V N 1.735 121.452 119.914 -0.327 0.000 2.427 36 V HA 0.437 4.557 4.120 0.000 0.000 0.286 36 V C -0.273 175.620 176.094 -0.334 0.000 1.034 36 V CA -1.285 60.798 62.300 -0.361 0.000 0.893 36 V CB 0.600 32.327 31.823 -0.160 0.000 0.982 36 V HN 0.266 nan 8.190 nan 0.000 0.452 37 F N 3.128 123.039 119.950 -0.064 0.000 2.464 37 F HA 0.390 4.918 4.527 0.000 0.000 0.353 37 F C 0.631 176.366 175.800 -0.108 0.000 1.191 37 F CA -0.223 57.732 58.000 -0.075 0.000 1.147 37 F CB -0.195 38.742 39.000 -0.105 0.000 1.294 37 F HN 0.454 nan 8.300 nan 0.000 0.583 38 D N 1.719 122.085 120.400 -0.057 0.000 2.374 38 D HA 0.319 4.959 4.640 0.000 0.000 0.239 38 D C -0.340 175.618 176.300 -0.571 0.000 0.991 38 D CA -0.518 53.295 54.000 -0.313 0.000 0.960 38 D CB 1.510 42.030 40.800 -0.467 0.000 1.284 38 D HN 0.250 nan 8.370 nan 0.000 0.512 39 N N 0.148 118.477 118.700 -0.619 0.000 2.458 39 N HA 0.433 5.174 4.740 0.000 0.000 0.271 39 N C -0.881 174.036 175.510 -0.989 0.000 1.210 39 N CA -0.072 52.484 53.050 -0.823 0.000 0.978 39 N CB 0.572 38.543 38.487 -0.861 0.000 1.206 39 N HN 0.338 nan 8.380 nan 0.000 0.536 40 Y N -1.387 118.675 120.300 -0.396 0.000 2.644 40 Y HA 0.715 5.265 4.550 0.000 0.000 0.338 40 Y C -0.555 175.203 175.900 -0.236 0.000 1.119 40 Y CA -1.215 56.745 58.100 -0.234 0.000 1.060 40 Y CB 1.644 40.008 38.460 -0.161 0.000 1.294 40 Y HN 0.650 nan 8.280 nan 0.000 0.472 41 A N 0.637 123.468 122.820 0.018 0.000 2.515 41 A HA 0.901 5.221 4.320 0.000 0.000 0.298 41 A C -2.062 175.521 177.584 -0.002 0.000 1.059 41 A CA -0.730 51.298 52.037 -0.015 0.000 0.698 41 A CB 1.568 20.550 19.000 -0.031 0.000 1.289 41 A HN 0.502 nan 8.150 nan 0.000 0.404 42 V N 1.066 120.985 119.914 0.008 0.000 2.711 42 V HA 0.413 4.533 4.120 0.000 0.000 0.304 42 V C -0.274 175.837 176.094 0.029 0.000 1.097 42 V CA -0.461 61.837 62.300 -0.003 0.000 0.906 42 V CB 2.252 34.078 31.823 0.004 0.000 1.015 42 V HN 0.922 nan 8.190 nan 0.000 0.427 43 T N 4.695 119.260 114.554 0.018 0.000 2.782 43 T HA 0.428 4.778 4.350 0.000 0.000 0.298 43 T C 0.195 174.929 174.700 0.057 0.000 0.944 43 T CA 0.048 62.172 62.100 0.040 0.000 1.001 43 T CB 0.627 69.506 68.868 0.018 0.000 0.932 43 T HN 0.371 nan 8.240 nan 0.000 0.524 47 G N 4.620 113.478 108.800 0.098 0.000 2.720 47 G HA2 -0.231 3.729 3.960 0.000 0.000 0.293 47 G HA3 -0.231 3.729 3.960 0.000 0.000 0.293 47 G C 0.723 175.673 174.900 0.083 0.000 1.256 47 G CA 0.708 45.865 45.100 0.094 0.000 0.974 47 G HN 1.268 nan 8.290 nan 0.000 0.551 48 G N -0.425 108.430 108.800 0.092 0.000 2.599 48 G HA2 0.464 4.424 3.960 0.000 0.000 0.196 48 G HA3 0.464 4.424 3.960 0.000 0.000 0.196 48 G C 0.298 175.226 174.900 0.047 0.000 1.148 48 G CA 0.925 46.059 45.100 0.057 0.000 0.809 48 G HN 0.614 nan 8.290 nan 0.000 0.764 49 E N 1.764 121.996 120.200 0.055 0.000 2.242 49 E HA 0.352 4.702 4.350 0.000 0.000 0.275 49 E C -2.493 174.095 176.600 -0.020 0.000 1.002 49 E CA -1.847 54.538 56.400 -0.025 0.000 0.841 49 E CB 2.189 31.823 29.700 -0.109 0.000 1.109 49 E HN 0.130 nan 8.360 nan 0.000 0.394 50 P HA 0.227 nan 4.420 nan 0.000 0.277 50 P C -1.151 176.069 177.300 -0.135 0.000 1.240 50 P CA -0.175 62.919 63.100 -0.010 0.000 0.798 50 P CB 0.559 32.249 31.700 -0.017 0.000 0.979 51 Y N -0.937 119.375 120.300 0.021 0.000 2.442 51 Y HA 0.273 4.823 4.550 -0.000 0.000 0.344 51 Y C 0.693 176.610 175.900 0.029 0.000 0.976 51 Y CA -0.413 57.703 58.100 0.026 0.000 1.040 51 Y CB 2.114 40.592 38.460 0.032 0.000 1.228 51 Y HN 0.160 nan 8.280 nan 0.000 0.451 52 T N 4.908 119.565 114.554 0.171 0.000 2.727 52 T HA 0.251 4.601 4.350 0.000 0.000 0.298 52 T C -0.849 173.932 174.700 0.135 0.000 0.942 52 T CA -0.314 61.856 62.100 0.116 0.000 0.997 52 T CB -0.090 68.823 68.868 0.076 0.000 0.917 52 T HN 0.307 nan 8.240 nan 0.000 0.487 53 L N 4.928 126.219 121.223 0.112 0.000 2.261 53 L HA 0.634 4.974 4.340 0.000 0.000 0.289 53 L C 0.479 177.397 176.870 0.079 0.000 1.059 53 L CA -0.183 54.719 54.840 0.105 0.000 0.816 53 L CB 0.376 42.492 42.059 0.095 0.000 1.191 53 L HN 0.620 nan 8.230 nan 0.000 0.431 54 G N 6.013 114.883 108.800 0.115 0.000 2.404 54 G HA2 0.498 4.458 3.960 0.000 0.000 0.316 54 G HA3 0.498 4.458 3.960 0.000 0.000 0.316 54 G C -0.940 174.007 174.900 0.078 0.000 1.074 54 G CA -0.467 44.673 45.100 0.068 0.000 0.989 54 G HN 0.415 nan 8.290 nan 0.000 0.430 55 L N 2.962 124.146 121.223 -0.064 0.000 2.257 55 L HA 0.511 4.851 4.340 0.000 0.000 0.290 55 L C -0.567 176.246 176.870 -0.095 0.000 1.044 55 L CA -0.914 53.965 54.840 0.065 0.000 0.810 55 L CB 0.547 42.670 42.059 0.106 0.000 1.193 55 L HN 0.347 nan 8.230 nan 0.000 0.425 56 F N 1.720 121.743 119.950 0.122 0.000 2.444 56 F HA 0.360 4.887 4.527 0.000 0.000 0.342 56 F C 0.566 176.434 175.800 0.114 0.000 1.121 56 F CA -0.793 57.254 58.000 0.078 0.000 0.997 56 F CB 1.546 40.565 39.000 0.031 0.000 1.130 56 F HN 0.380 nan 8.300 nan 0.000 0.454 57 D N 1.343 121.894 120.400 0.252 0.000 2.294 57 D HA 0.501 5.141 4.640 0.000 0.000 0.250 57 D C -0.419 175.965 176.300 0.140 0.000 1.058 57 D CA 0.055 54.189 54.000 0.223 0.000 0.950 57 D CB 1.496 42.453 40.800 0.261 0.000 1.158 57 D HN 0.594 nan 8.370 nan 0.000 0.453 58 T N -1.563 113.021 114.554 0.050 0.000 2.906 58 T HA 0.753 5.103 4.350 0.000 0.000 0.295 58 T C -0.756 173.718 174.700 -0.377 0.000 1.075 58 T CA -1.079 60.935 62.100 -0.144 0.000 1.005 58 T CB 1.459 70.296 68.868 -0.052 0.000 1.136 58 T HN 0.327 nan 8.240 nan 0.000 0.498 59 A N 0.844 123.204 122.820 -0.767 0.000 2.294 59 A HA 0.678 4.998 4.320 0.000 0.000 0.316 59 A C 1.413 178.850 177.584 -0.245 0.000 1.359 59 A CA -0.240 51.179 52.037 -1.031 0.000 0.956 59 A CB -0.207 17.448 19.000 -2.242 0.000 1.155 59 A HN 1.205 nan 8.150 nan 0.000 0.544 60 G N 1.536 110.339 108.800 0.006 0.000 2.422 60 G HA2 -0.032 3.928 3.960 0.000 0.000 0.218 60 G HA3 -0.032 3.928 3.960 0.000 0.000 0.218 60 G C 0.698 175.851 174.900 0.422 0.000 1.146 60 G CA 0.421 45.669 45.100 0.246 0.000 0.769 60 G HN 0.737 nan 8.290 nan 0.000 0.547 61 Q N 0.380 120.425 119.800 0.408 0.000 2.375 61 Q HA 0.041 4.381 4.340 0.000 0.000 0.344 61 Q C 1.310 177.419 176.000 0.181 0.000 1.169 61 Q CA 0.374 56.365 55.803 0.313 0.000 1.035 61 Q CB 0.441 29.376 28.738 0.327 0.000 1.222 61 Q HN 0.499 nan 8.270 nan 0.000 0.412 62 E N 1.396 121.628 120.200 0.052 0.000 2.097 62 E HA -0.273 4.077 4.350 0.000 0.000 0.196 62 E C 0.912 177.430 176.600 -0.136 0.000 1.000 62 E CA 1.349 57.734 56.400 -0.026 0.000 0.804 62 E CB 0.101 29.777 29.700 -0.040 0.000 0.740 62 E HN 0.620 nan 8.360 nan 0.000 0.454 63 D N -0.114 120.108 120.400 -0.297 0.000 2.218 63 D HA -0.214 4.426 4.640 0.000 0.000 0.194 63 D C 1.360 177.351 176.300 -0.516 0.000 1.007 63 D CA 1.377 55.091 54.000 -0.478 0.000 0.879 63 D CB -0.391 39.962 40.800 -0.745 0.000 0.918 63 D HN 0.408 nan 8.370 nan 0.000 0.449 64 Y N 0.769 121.064 120.300 -0.009 0.000 2.490 64 Y HA 0.069 4.620 4.550 0.000 0.000 0.281 64 Y C 1.666 177.543 175.900 -0.040 0.000 1.174 64 Y CA -0.222 57.853 58.100 -0.041 0.000 1.295 64 Y CB -0.172 38.235 38.460 -0.088 0.000 1.062 64 Y HN -0.166 nan 8.280 nan 0.000 0.522 65 D N 0.738 121.159 120.400 0.037 0.000 2.154 65 D HA -0.199 4.442 4.640 0.000 0.000 0.190 65 D C 1.940 178.249 176.300 0.014 0.000 1.003 65 D CA 1.382 55.397 54.000 0.025 0.000 0.849 65 D CB -0.013 40.778 40.800 -0.015 0.000 0.942 65 D HN 0.279 nan 8.370 nan 0.000 0.446 66 R N -0.040 120.461 120.500 0.002 0.000 2.189 66 R HA 0.072 4.413 4.340 0.000 0.000 0.218 66 R C 2.366 178.654 176.300 -0.019 0.000 1.074 66 R CA 0.237 56.337 56.100 0.001 0.000 0.991 66 R CB -0.182 30.117 30.300 -0.001 0.000 0.883 66 R HN 0.338 nan 8.270 nan 0.000 0.457 67 L N -0.567 120.648 121.223 -0.014 0.000 2.269 67 L HA 0.141 4.481 4.340 0.000 0.000 0.200 67 L C 2.604 179.395 176.870 -0.132 0.000 1.069 67 L CA 0.162 54.979 54.840 -0.039 0.000 0.804 67 L CB -0.483 41.593 42.059 0.029 0.000 0.987 67 L HN 0.014 nan 8.230 nan 0.000 0.468 68 R N 1.217 121.644 120.500 -0.122 0.000 2.224 68 R HA -0.246 4.094 4.340 0.000 0.000 0.255 68 R C -0.686 175.232 176.300 -0.637 0.000 1.130 68 R CA 2.622 58.557 56.100 -0.276 0.000 0.957 68 R CB -1.463 28.758 30.300 -0.132 0.000 0.907 68 R HN 0.171 nan 8.270 nan 0.000 0.446 69 P HA -0.148 nan 4.420 nan 0.000 0.222 69 P C 0.795 177.720 177.300 -0.626 0.000 1.142 69 P CA 1.177 63.609 63.100 -1.114 0.000 0.788 69 P CB -0.066 31.080 31.700 -0.924 0.000 0.767 70 L N -0.807 120.182 121.223 -0.391 0.000 2.127 70 L HA -0.175 4.166 4.340 0.000 0.000 0.211 70 L C 2.226 178.975 176.870 -0.202 0.000 1.089 70 L CA 1.919 56.630 54.840 -0.215 0.000 0.757 70 L CB -0.972 41.000 42.059 -0.145 0.000 0.899 70 L HN 0.143 nan 8.230 nan 0.000 0.434 71 S N -2.202 113.329 115.700 -0.282 0.000 2.527 71 S HA -0.073 4.397 4.470 0.000 0.000 0.222 71 S C 1.787 176.313 174.600 -0.124 0.000 0.985 71 S CA 0.014 58.081 58.200 -0.221 0.000 0.921 71 S CB -0.397 62.687 63.200 -0.193 0.000 0.772 71 S HN 0.275 nan 8.310 nan 0.000 0.529 72 Y N 2.435 122.685 120.300 -0.084 0.000 2.207 72 Y HA 0.158 4.708 4.550 0.000 0.000 0.287 72 Y C -1.615 174.267 175.900 -0.030 0.000 1.156 72 Y CA -1.367 56.739 58.100 0.010 0.000 1.182 72 Y CB -2.361 36.148 38.460 0.081 0.000 0.979 72 Y HN 0.234 nan 8.280 nan 0.000 0.521 73 P HA -0.062 nan 4.420 nan 0.000 0.263 73 P C 0.225 177.506 177.300 -0.031 0.000 1.175 73 P CA 1.123 64.244 63.100 0.036 0.000 0.761 73 P CB 0.291 31.993 31.700 0.003 0.000 0.794 74 Q N -1.568 118.228 119.800 -0.007 0.000 2.460 74 Q HA -0.161 4.179 4.340 0.000 0.000 0.248 74 Q C -0.107 175.861 176.000 -0.055 0.000 0.847 74 Q CA 1.202 56.990 55.803 -0.025 0.000 1.214 74 Q CB -3.068 25.650 28.738 -0.034 0.000 1.523 74 Q HN 0.478 nan 8.270 nan 0.000 0.602 75 T N 0.873 115.379 114.554 -0.081 0.000 2.898 75 T HA 0.157 4.507 4.350 0.000 0.000 0.301 75 T C 1.115 175.752 174.700 -0.106 0.000 1.049 75 T CA 0.069 62.060 62.100 -0.181 0.000 1.095 75 T CB 0.621 69.230 68.868 -0.432 0.000 0.976 75 T HN 0.048 nan 8.240 nan 0.000 0.539 76 D N 0.045 120.378 120.400 -0.112 0.000 2.514 76 D HA 0.217 4.858 4.640 0.000 0.000 0.249 76 D C 0.212 176.498 176.300 -0.025 0.000 1.036 76 D CA 0.411 54.391 54.000 -0.034 0.000 0.911 76 D CB 0.802 41.600 40.800 -0.005 0.000 1.145 76 D HN 0.277 nan 8.370 nan 0.000 0.495 77 V N 0.308 120.166 119.914 -0.093 0.000 3.012 77 V HA 0.465 4.585 4.120 0.000 0.000 0.307 77 V C -1.920 174.101 176.094 -0.121 0.000 1.166 77 V CA -0.725 61.569 62.300 -0.009 0.000 0.974 77 V CB 2.371 34.208 31.823 0.023 0.000 1.040 77 V HN -0.178 nan 8.190 nan 0.000 0.428 78 F N 4.701 124.719 119.950 0.113 0.000 2.538 78 F HA 0.740 5.267 4.527 0.000 0.000 0.325 78 F C -0.192 175.680 175.800 0.120 0.000 1.066 78 F CA -0.724 57.339 58.000 0.104 0.000 0.946 78 F CB 2.149 41.197 39.000 0.081 0.000 1.199 78 F HN 0.283 nan 8.300 nan 0.000 0.473 79 L N 3.506 124.905 121.223 0.294 0.000 2.342 79 L HA 0.487 4.827 4.340 0.000 0.000 0.276 79 L C -1.159 175.802 176.870 0.151 0.000 0.997 79 L CA -0.846 54.090 54.840 0.160 0.000 0.838 79 L CB 1.530 43.603 42.059 0.023 0.000 1.224 79 L HN 0.221 nan 8.230 nan 0.000 0.416 80 V N 2.290 122.316 119.914 0.186 0.000 2.353 80 V HA 0.206 4.326 4.120 0.000 0.000 0.264 80 V C 0.181 176.365 176.094 0.150 0.000 1.049 80 V CA -0.376 61.990 62.300 0.109 0.000 0.896 80 V CB 0.835 32.742 31.823 0.140 0.000 1.025 80 V HN 0.803 nan 8.190 nan 0.000 0.475 81 C N 6.288 125.608 119.300 0.033 0.000 2.365 81 C HA 0.838 5.299 4.460 0.000 0.000 0.351 81 C C -0.119 174.979 174.990 0.180 0.000 1.240 81 C CA -0.825 58.235 59.018 0.069 0.000 2.062 81 C CB -0.004 27.719 27.740 -0.028 0.000 2.387 81 C HN 0.862 nan 8.230 nan 0.000 0.537 82 F N 0.366 120.367 119.950 0.085 0.000 2.596 82 F HA 0.603 5.130 4.527 0.000 0.000 0.311 82 F C -0.437 175.433 175.800 0.117 0.000 1.116 82 F CA -0.731 57.349 58.000 0.134 0.000 0.957 82 F CB 0.857 40.009 39.000 0.254 0.000 1.250 82 F HN 0.446 nan 8.300 nan 0.000 0.444 83 S N 2.867 118.616 115.700 0.083 0.000 2.481 83 S HA 0.233 4.703 4.470 0.000 0.000 0.276 83 S C 0.879 175.476 174.600 -0.005 0.000 1.247 83 S CA -0.385 57.791 58.200 -0.040 0.000 1.053 83 S CB 1.067 64.300 63.200 0.055 0.000 0.925 83 S HN 0.758 nan 8.310 nan 0.000 0.491 84 V N 5.044 124.844 119.914 -0.189 0.000 2.688 84 V HA -0.128 3.992 4.120 0.000 0.000 0.256 84 V C 1.524 177.643 176.094 0.041 0.000 1.084 84 V CA 2.041 64.301 62.300 -0.067 0.000 1.103 84 V CB -0.192 31.561 31.823 -0.116 0.000 0.688 84 V HN 0.933 nan 8.190 nan 0.000 0.480 85 V N -2.779 117.157 119.914 0.037 0.000 2.982 85 V HA 0.523 4.643 4.120 0.000 0.000 0.368 85 V C 0.256 176.398 176.094 0.079 0.000 1.350 85 V CA 0.363 62.691 62.300 0.048 0.000 1.251 85 V CB 0.461 32.297 31.823 0.022 0.000 1.284 85 V HN 0.269 nan 8.190 nan 0.000 0.533 86 S N 0.745 116.524 115.700 0.131 0.000 2.479 86 S HA 0.472 4.943 4.470 0.000 0.000 0.169 86 S C -1.959 172.770 174.600 0.216 0.000 1.181 86 S CA -0.439 57.851 58.200 0.149 0.000 1.169 86 S CB 1.581 64.868 63.200 0.145 0.000 1.384 86 S HN 0.256 nan 8.310 nan 0.000 0.412 87 P HA -0.186 nan 4.420 nan 0.000 0.218 87 P C 1.785 179.235 177.300 0.249 0.000 1.150 87 P CA 1.424 64.671 63.100 0.246 0.000 0.841 87 P CB 0.150 31.953 31.700 0.171 0.000 0.784 88 S N -0.198 115.610 115.700 0.181 0.000 2.380 88 S HA -0.268 4.202 4.470 0.000 0.000 0.229 88 S C 2.159 176.870 174.600 0.186 0.000 1.050 88 S CA 2.770 61.060 58.200 0.151 0.000 1.100 88 S CB -1.243 62.036 63.200 0.132 0.000 0.984 88 S HN 0.341 nan 8.310 nan 0.000 0.434 89 S N 0.405 116.258 115.700 0.255 0.000 2.382 89 S HA -0.107 4.363 4.470 0.000 0.000 0.228 89 S C 1.706 176.500 174.600 0.323 0.000 1.027 89 S CA 1.298 59.688 58.200 0.317 0.000 0.991 89 S CB -1.007 62.403 63.200 0.350 0.000 0.823 89 S HN 0.600 nan 8.310 nan 0.000 0.469 90 F N 2.772 122.789 119.950 0.111 0.000 2.102 90 F HA -0.001 4.526 4.527 0.000 0.000 0.298 90 F C 2.450 178.158 175.800 -0.153 0.000 1.105 90 F CA 1.730 59.588 58.000 -0.236 0.000 1.239 90 F CB -0.812 38.003 39.000 -0.308 0.000 0.991 90 F HN 0.318 nan 8.300 nan 0.000 0.474 91 E N -0.121 119.947 120.200 -0.221 0.000 2.077 91 E HA -0.249 4.102 4.350 0.000 0.000 0.193 91 E C 1.986 178.468 176.600 -0.196 0.000 0.989 91 E CA 1.310 57.539 56.400 -0.286 0.000 0.800 91 E CB -0.232 29.410 29.700 -0.097 0.000 0.746 91 E HN 0.369 nan 8.360 nan 0.000 0.452 92 N N 0.145 118.821 118.700 -0.040 0.000 2.289 92 N HA -0.127 4.613 4.740 0.000 0.000 0.184 92 N C 1.835 177.391 175.510 0.077 0.000 1.016 92 N CA 0.803 53.861 53.050 0.014 0.000 0.872 92 N CB -0.007 38.581 38.487 0.169 0.000 0.973 92 N HN 0.074 nan 8.380 nan 0.000 0.433 93 V N 1.526 121.505 119.914 0.108 0.000 2.282 93 V HA -0.256 3.864 4.120 0.000 0.000 0.249 93 V C 2.496 178.581 176.094 -0.016 0.000 1.057 93 V CA 1.729 64.117 62.300 0.145 0.000 1.032 93 V CB -0.446 31.378 31.823 0.002 0.000 0.645 93 V HN 0.360 nan 8.190 nan 0.000 0.447 94 K N 0.200 120.505 120.400 -0.158 0.000 1.991 94 K HA -0.170 4.150 4.320 0.000 0.000 0.207 94 K C 2.148 178.660 176.600 -0.146 0.000 1.045 94 K CA 1.754 57.944 56.287 -0.162 0.000 0.937 94 K CB -0.167 32.194 32.500 -0.233 0.000 0.720 94 K HN 0.538 nan 8.250 nan 0.000 0.438 95 E N -0.024 120.080 120.200 -0.160 0.000 2.268 95 E HA -0.169 4.181 4.350 0.000 0.000 0.195 95 E C 1.793 178.270 176.600 -0.205 0.000 0.995 95 E CA 1.033 57.337 56.400 -0.159 0.000 0.836 95 E CB 0.241 29.857 29.700 -0.142 0.000 0.763 95 E HN 0.260 nan 8.360 nan 0.000 0.491 96 K N -0.745 119.486 120.400 -0.282 0.000 2.509 96 K HA 0.020 4.340 4.320 0.000 0.000 0.205 96 K C 1.405 177.703 176.600 -0.503 0.000 1.336 96 K CA -0.102 55.900 56.287 -0.477 0.000 0.912 96 K CB -0.194 31.847 32.500 -0.765 0.000 1.568 96 K HN -0.016 nan 8.250 nan 0.000 0.475 97 W N 1.590 122.841 121.300 -0.081 0.000 2.352 97 W HA -0.177 4.483 4.660 0.000 0.000 0.322 97 W C 2.030 178.405 176.519 -0.240 0.000 1.208 97 W CA 0.840 58.113 57.345 -0.119 0.000 1.286 97 W CB -0.666 28.745 29.460 -0.082 0.000 1.167 97 W HN -0.124 nan 8.180 nan 0.000 0.469 98 V N 1.011 120.875 119.914 -0.083 0.000 2.324 98 V HA -0.272 3.848 4.120 0.000 0.000 0.250 98 V C -0.532 175.412 176.094 -0.251 0.000 1.060 98 V CA 2.077 64.175 62.300 -0.337 0.000 1.042 98 V CB -2.298 29.369 31.823 -0.260 0.000 0.650 98 V HN 0.027 nan 8.190 nan 0.000 0.450 99 P HA -0.196 nan 4.420 nan 0.000 0.214 99 P C 1.765 179.019 177.300 -0.076 0.000 1.163 99 P CA 1.824 64.854 63.100 -0.118 0.000 0.883 99 P CB 0.006 31.633 31.700 -0.122 0.000 0.788 100 E N -0.171 119.995 120.200 -0.058 0.000 2.048 100 E HA -0.227 4.123 4.350 0.000 0.000 0.202 100 E C 1.924 178.543 176.600 0.031 0.000 1.021 100 E CA 1.548 57.990 56.400 0.070 0.000 0.825 100 E CB -0.749 29.008 29.700 0.095 0.000 0.756 100 E HN 0.074 nan 8.360 nan 0.000 0.454 101 I N 1.105 121.538 120.570 -0.228 0.000 2.091 101 I HA -0.350 3.820 4.170 0.000 0.000 0.239 101 I C 2.748 178.659 176.117 -0.343 0.000 1.061 101 I CA 2.025 62.969 61.300 -0.594 0.000 1.317 101 I CB -0.944 36.514 38.000 -0.904 0.000 1.031 101 I HN 0.382 nan 8.210 nan 0.000 0.401 102 T N -1.574 112.846 114.554 -0.223 0.000 2.684 102 T HA -0.326 4.024 4.350 0.000 0.000 0.267 102 T C 1.879 176.578 174.700 -0.002 0.000 1.036 102 T CA 1.857 63.906 62.100 -0.084 0.000 1.148 102 T CB -0.827 68.010 68.868 -0.052 0.000 0.863 102 T HN 0.367 nan 8.240 nan 0.000 0.436 103 H N 2.251 121.240 119.070 -0.134 0.000 2.252 103 H HA -0.172 4.384 4.556 0.000 0.000 0.292 103 H C 2.286 177.493 175.328 -0.201 0.000 1.082 103 H CA 2.322 58.259 56.048 -0.186 0.000 1.229 103 H CB -0.976 28.628 29.762 -0.262 0.000 1.353 103 H HN 0.560 nan 8.280 nan 0.000 0.488 104 H N -1.273 117.740 119.070 -0.093 0.000 2.333 104 H HA 0.040 4.596 4.556 0.000 0.000 0.302 104 H C 0.693 176.004 175.328 -0.028 0.000 1.075 104 H CA 1.273 57.252 56.048 -0.115 0.000 1.348 104 H CB -0.343 29.409 29.762 -0.017 0.000 1.393 104 H HN 0.239 nan 8.280 nan 0.000 0.509 105 c N 4.101 122.735 118.600 0.056 0.000 2.357 105 c HA 0.177 4.747 4.570 0.000 0.000 0.300 105 c C -0.904 173.214 174.090 0.047 0.000 1.074 105 c CA -1.194 55.179 56.329 0.073 0.000 1.566 105 c CB 1.241 43.841 42.510 0.149 0.000 1.791 105 c HN 0.404 nan 8.230 nan 0.000 0.415 106 P HA -0.085 nan 4.420 nan 0.000 0.220 106 P C 1.081 178.427 177.300 0.077 0.000 1.152 106 P CA 1.381 64.515 63.100 0.057 0.000 0.812 106 P CB 0.334 32.064 31.700 0.050 0.000 0.792 107 K N -0.418 120.033 120.400 0.085 0.000 2.374 107 K HA 0.154 4.474 4.320 0.000 0.000 0.196 107 K C 0.393 177.060 176.600 0.112 0.000 1.023 107 K CA 0.324 56.662 56.287 0.085 0.000 1.103 107 K CB -0.209 32.330 32.500 0.066 0.000 0.848 107 K HN 0.135 nan 8.250 nan 0.000 0.528 108 T N 4.918 119.567 114.554 0.158 0.000 2.779 108 T HA 0.147 4.497 4.350 0.000 0.000 0.296 108 T C -2.209 172.659 174.700 0.279 0.000 0.938 108 T CA -1.175 61.059 62.100 0.223 0.000 1.119 108 T CB 1.188 70.269 68.868 0.355 0.000 0.891 108 T HN 0.102 nan 8.240 nan 0.000 0.526 109 P HA 0.358 nan 4.420 nan 0.000 0.272 109 P C -0.868 176.633 177.300 0.335 0.000 1.240 109 P CA -0.440 62.766 63.100 0.176 0.000 0.791 109 P CB 0.462 32.203 31.700 0.069 0.000 0.978 110 F N -0.876 119.148 119.950 0.123 0.000 2.641 110 F HA 0.638 5.165 4.527 0.000 0.000 0.308 110 F C -2.130 173.728 175.800 0.096 0.000 1.105 110 F CA -1.400 56.690 58.000 0.151 0.000 0.964 110 F CB 0.634 39.722 39.000 0.148 0.000 1.294 110 F HN -0.005 nan 8.300 nan 0.000 0.442 111 L N 3.289 124.656 121.223 0.241 0.000 2.330 111 L HA 0.629 4.969 4.340 0.000 0.000 0.271 111 L C -1.007 176.029 176.870 0.276 0.000 1.013 111 L CA -0.956 53.951 54.840 0.112 0.000 0.816 111 L CB 1.777 43.847 42.059 0.017 0.000 1.287 111 L HN 0.776 nan 8.230 nan 0.000 0.435 112 L N 3.221 124.608 121.223 0.273 0.000 2.257 112 L HA 0.542 4.882 4.340 0.000 0.000 0.290 112 L C -0.863 176.205 176.870 0.329 0.000 1.044 112 L CA -0.094 55.005 54.840 0.432 0.000 0.810 112 L CB 1.137 43.525 42.059 0.548 0.000 1.193 112 L HN 0.275 nan 8.230 nan 0.000 0.425 113 V N 5.335 125.391 119.914 0.235 0.000 2.357 113 V HA 0.597 4.717 4.120 0.000 0.000 0.284 113 V C 0.776 176.820 176.094 -0.083 0.000 1.018 113 V CA -0.519 61.765 62.300 -0.027 0.000 0.841 113 V CB 1.138 32.889 31.823 -0.119 0.000 0.991 113 V HN 0.903 nan 8.190 nan 0.000 0.437 114 G N 3.365 112.010 108.800 -0.259 0.000 2.370 114 G HA2 0.563 4.523 3.960 0.000 0.000 0.272 114 G HA3 0.563 4.523 3.960 0.000 0.000 0.272 114 G C 0.094 174.744 174.900 -0.418 0.000 1.208 114 G CA -0.009 44.768 45.100 -0.540 0.000 0.856 114 G HN 0.760 nan 8.290 nan 0.000 0.500 115 T N -0.483 113.808 114.554 -0.438 0.000 2.930 115 T HA 0.537 4.887 4.350 0.000 0.000 0.290 115 T C 0.176 174.768 174.700 -0.180 0.000 1.052 115 T CA -0.607 61.353 62.100 -0.234 0.000 1.017 115 T CB 1.756 70.532 68.868 -0.153 0.000 1.137 115 T HN 0.679 nan 8.240 nan 0.000 0.511 116 Q N -0.123 119.608 119.800 -0.115 0.000 2.502 116 Q HA -0.188 4.152 4.340 0.000 0.000 0.273 116 Q C 1.195 177.140 176.000 -0.091 0.000 1.127 116 Q CA 0.745 56.494 55.803 -0.090 0.000 0.952 116 Q CB -1.912 26.791 28.738 -0.057 0.000 1.333 116 Q HN 0.884 nan 8.270 nan 0.000 0.494 117 I N -1.852 118.658 120.570 -0.100 0.000 2.335 117 I HA -0.266 3.904 4.170 0.000 0.000 0.251 117 I C 1.993 178.071 176.117 -0.065 0.000 1.129 117 I CA 1.981 63.234 61.300 -0.079 0.000 1.402 117 I CB -0.615 37.340 38.000 -0.076 0.000 1.069 117 I HN 0.274 nan 8.210 nan 0.000 0.424 118 D N 2.370 122.724 120.400 -0.078 0.000 2.203 118 D HA -0.266 4.374 4.640 0.000 0.000 0.199 118 D C 2.064 178.328 176.300 -0.061 0.000 0.997 118 D CA 1.520 55.475 54.000 -0.074 0.000 0.863 118 D CB -0.641 40.097 40.800 -0.104 0.000 0.928 118 D HN 0.516 nan 8.370 nan 0.000 0.458 119 L N -0.012 121.176 121.223 -0.059 0.000 2.551 119 L HA 0.027 4.367 4.340 0.000 0.000 0.228 119 L C 2.705 179.558 176.870 -0.027 0.000 1.153 119 L CA 0.077 54.893 54.840 -0.040 0.000 0.851 119 L CB -0.319 41.720 42.059 -0.033 0.000 0.959 119 L HN -0.029 nan 8.230 nan 0.000 0.451 120 R N 0.113 120.595 120.500 -0.029 0.000 2.293 120 R HA -0.128 4.213 4.340 0.000 0.000 0.219 120 R C 0.486 176.777 176.300 -0.015 0.000 1.091 120 R CA 0.928 57.016 56.100 -0.019 0.000 1.004 120 R CB 0.123 30.411 30.300 -0.020 0.000 0.865 120 R HN 0.420 nan 8.270 nan 0.000 0.469 121 D N -0.880 119.508 120.400 -0.019 0.000 2.500 121 D HA 0.031 4.671 4.640 0.000 0.000 0.217 121 D C -0.654 175.637 176.300 -0.014 0.000 1.159 121 D CA 0.040 54.031 54.000 -0.015 0.000 0.828 121 D CB 0.486 41.275 40.800 -0.018 0.000 1.039 121 D HN 0.003 nan 8.370 nan 0.000 0.512 122 D N 2.940 123.331 120.400 -0.015 0.000 2.374 122 D HA 0.053 4.693 4.640 0.000 0.000 0.240 122 D C -1.059 175.238 176.300 -0.005 0.000 1.229 122 D CA -1.570 52.422 54.000 -0.012 0.000 0.895 122 D CB 1.560 42.351 40.800 -0.016 0.000 1.046 122 D HN -0.011 nan 8.370 nan 0.000 0.498 123 P HA -0.345 nan 4.420 nan 0.000 0.221 123 P C 1.571 178.874 177.300 0.005 0.000 1.160 123 P CA 1.241 64.342 63.100 0.001 0.000 0.933 123 P CB 0.222 31.922 31.700 0.001 0.000 0.793 124 S N -1.284 114.419 115.700 0.005 0.000 2.387 124 S HA -0.159 4.311 4.470 0.000 0.000 0.230 124 S C 1.985 176.592 174.600 0.012 0.000 1.035 124 S CA 2.303 60.509 58.200 0.009 0.000 1.014 124 S CB -1.201 62.005 63.200 0.010 0.000 0.836 124 S HN 0.275 nan 8.310 nan 0.000 0.466 125 T N 2.681 117.241 114.554 0.010 0.000 2.777 125 T HA 0.009 4.359 4.350 0.000 0.000 0.266 125 T C 1.765 176.474 174.700 0.015 0.000 1.040 125 T CA 1.297 63.405 62.100 0.014 0.000 1.141 125 T CB -0.220 68.654 68.868 0.010 0.000 0.868 125 T HN 0.335 nan 8.240 nan 0.000 0.444 126 I N 1.747 122.323 120.570 0.011 0.000 2.163 126 I HA -0.085 4.085 4.170 0.000 0.000 0.240 126 I C 2.424 178.549 176.117 0.013 0.000 1.081 126 I CA 1.400 62.706 61.300 0.011 0.000 1.353 126 I CB -1.407 36.597 38.000 0.007 0.000 1.054 126 I HN 0.363 nan 8.210 nan 0.000 0.407 127 E N 0.732 120.939 120.200 0.011 0.000 2.171 127 E HA -0.223 4.127 4.350 0.000 0.000 0.197 127 E C 2.117 178.726 176.600 0.015 0.000 0.997 127 E CA 0.937 57.344 56.400 0.012 0.000 0.810 127 E CB -0.004 29.702 29.700 0.011 0.000 0.738 127 E HN 0.355 nan 8.360 nan 0.000 0.467 128 K N 0.592 121.002 120.400 0.017 0.000 2.062 128 K HA -0.032 4.288 4.320 0.000 0.000 0.205 128 K C 2.185 178.799 176.600 0.024 0.000 1.051 128 K CA 0.551 56.850 56.287 0.021 0.000 0.941 128 K CB -0.312 32.203 32.500 0.024 0.000 0.719 128 K HN 0.196 nan 8.250 nan 0.000 0.440 129 L N 1.032 122.270 121.223 0.025 0.000 2.263 129 L HA -0.224 4.116 4.340 0.000 0.000 0.216 129 L C 2.323 179.209 176.870 0.025 0.000 1.111 129 L CA 0.914 55.771 54.840 0.028 0.000 0.773 129 L CB -0.781 41.294 42.059 0.028 0.000 0.906 129 L HN 0.137 nan 8.230 nan 0.000 0.439 130 A N 0.584 123.416 122.820 0.021 0.000 1.962 130 A HA -0.381 3.939 4.320 0.000 0.000 0.239 130 A C 1.715 179.311 177.584 0.019 0.000 1.810 130 A CA 2.317 54.364 52.037 0.018 0.000 0.738 130 A CB -0.935 18.075 19.000 0.016 0.000 0.839 130 A HN 0.485 nan 8.150 nan 0.000 0.533 131 K N 0.072 120.485 120.400 0.022 0.000 2.191 131 K HA -0.175 4.145 4.320 0.000 0.000 0.205 131 K C 0.875 177.488 176.600 0.022 0.000 1.084 131 K CA 1.003 57.303 56.287 0.022 0.000 1.270 131 K CB -0.863 31.652 32.500 0.026 0.000 1.067 131 K HN 0.547 nan 8.250 nan 0.000 0.232 132 N N 1.433 120.144 118.700 0.019 0.000 2.215 132 N HA -0.339 4.401 4.740 0.000 0.000 0.224 132 N C 0.014 175.537 175.510 0.022 0.000 0.648 132 N CA 2.666 55.727 53.050 0.018 0.000 3.438 132 N CB -0.756 37.741 38.487 0.017 0.000 0.793 132 N HN 0.738 nan 8.380 nan 0.000 0.380 133 K N 1.416 121.833 120.400 0.027 0.000 3.165 133 K HA 0.023 4.343 4.320 0.000 0.000 0.270 133 K C 0.613 177.233 176.600 0.033 0.000 1.111 133 K CA 0.235 56.542 56.287 0.034 0.000 1.216 133 K CB -0.130 32.397 32.500 0.044 0.000 1.229 133 K HN 0.477 nan 8.250 nan 0.000 0.435 134 Q N 0.961 120.776 119.800 0.026 0.000 2.362 134 Q HA 0.048 4.388 4.340 0.000 0.000 0.215 134 Q C -0.889 175.124 176.000 0.020 0.000 0.944 134 Q CA 0.418 56.235 55.803 0.023 0.000 0.964 134 Q CB -0.068 28.680 28.738 0.018 0.000 0.998 134 Q HN 0.088 nan 8.270 nan 0.000 0.488 135 K N 2.968 123.382 120.400 0.023 0.000 2.394 135 K HA 0.421 4.741 4.320 0.000 0.000 0.260 135 K C -2.543 174.067 176.600 0.017 0.000 0.967 135 K CA -2.234 54.063 56.287 0.016 0.000 0.855 135 K CB 1.734 34.242 32.500 0.013 0.000 1.101 135 K HN 0.090 nan 8.250 nan 0.000 0.433 136 P HA 0.124 nan 4.420 nan 0.000 0.275 136 P C -0.173 177.116 177.300 -0.018 0.000 1.227 136 P CA -0.537 62.570 63.100 0.011 0.000 0.781 136 P CB 0.588 32.291 31.700 0.007 0.000 0.906 137 I N 2.353 122.903 120.570 -0.034 0.000 2.775 137 I HA -0.013 4.157 4.170 0.000 0.000 0.290 137 I C 1.564 177.625 176.117 -0.093 0.000 1.203 137 I CA 0.735 61.943 61.300 -0.154 0.000 1.433 137 I CB -0.779 37.077 38.000 -0.240 0.000 1.354 137 I HN 0.450 nan 8.210 nan 0.000 0.579 138 T N 3.745 118.226 114.554 -0.123 0.000 2.943 138 T HA 0.441 4.791 4.350 0.000 0.000 0.284 138 T C -1.914 172.742 174.700 -0.073 0.000 1.015 138 T CA -1.864 60.199 62.100 -0.062 0.000 1.042 138 T CB 1.947 70.787 68.868 -0.047 0.000 1.055 138 T HN 0.287 nan 8.240 nan 0.000 0.500 139 P HA -0.069 nan 4.420 nan 0.000 0.216 139 P C 1.231 178.489 177.300 -0.069 0.000 1.150 139 P CA 0.956 64.078 63.100 0.038 0.000 0.837 139 P CB 0.079 31.858 31.700 0.131 0.000 0.786 140 E N -0.879 119.297 120.200 -0.041 0.000 2.065 140 E HA -0.169 4.181 4.350 0.000 0.000 0.201 140 E C 2.003 178.563 176.600 -0.067 0.000 1.016 140 E CA 1.988 58.364 56.400 -0.040 0.000 0.818 140 E CB -1.642 28.044 29.700 -0.023 0.000 0.749 140 E HN 0.241 nan 8.360 nan 0.000 0.453 141 T N 0.113 114.611 114.554 -0.093 0.000 2.896 141 T HA 0.011 4.361 4.350 0.000 0.000 0.263 141 T C 1.870 176.512 174.700 -0.097 0.000 1.050 141 T CA 1.051 63.108 62.100 -0.072 0.000 1.140 141 T CB -0.280 68.549 68.868 -0.065 0.000 0.877 141 T HN 0.283 nan 8.240 nan 0.000 0.457 142 A N 1.523 124.165 122.820 -0.297 0.000 1.902 142 A HA -0.122 4.198 4.320 0.000 0.000 0.217 142 A C 2.171 179.529 177.584 -0.376 0.000 1.181 142 A CA 1.940 53.724 52.037 -0.423 0.000 0.623 142 A CB -0.620 17.890 19.000 -0.817 0.000 0.818 142 A HN 0.481 nan 8.150 nan 0.000 0.443 143 E N 0.043 120.029 120.200 -0.356 0.000 2.049 143 E HA -0.250 4.100 4.350 0.000 0.000 0.198 143 E C 2.027 178.600 176.600 -0.044 0.000 1.007 143 E CA 1.964 58.281 56.400 -0.140 0.000 0.809 143 E CB -0.189 29.488 29.700 -0.038 0.000 0.749 143 E HN 0.608 nan 8.360 nan 0.000 0.450 144 K N -0.264 120.117 120.400 -0.031 0.000 2.074 144 K HA -0.207 4.113 4.320 0.000 0.000 0.209 144 K C 2.100 178.705 176.600 0.008 0.000 1.048 144 K CA 1.443 57.728 56.287 -0.003 0.000 0.926 144 K CB -0.336 32.165 32.500 0.002 0.000 0.713 144 K HN 0.183 nan 8.250 nan 0.000 0.444 145 L N 1.003 122.238 121.223 0.020 0.000 2.042 145 L HA -0.145 4.196 4.340 0.000 0.000 0.210 145 L C 2.188 179.086 176.870 0.047 0.000 1.076 145 L CA 2.157 57.011 54.840 0.023 0.000 0.749 145 L CB -0.946 41.139 42.059 0.045 0.000 0.893 145 L HN 0.293 nan 8.230 nan 0.000 0.432 146 A N -0.346 122.506 122.820 0.055 0.000 1.883 146 A HA -0.238 4.082 4.320 0.000 0.000 0.217 146 A C 2.369 179.974 177.584 0.034 0.000 1.186 146 A CA 1.897 53.984 52.037 0.082 0.000 0.624 146 A CB -0.520 18.547 19.000 0.112 0.000 0.822 146 A HN 0.528 nan 8.150 nan 0.000 0.444 147 R N -0.098 120.414 120.500 0.020 0.000 2.080 147 R HA -0.137 4.204 4.340 0.000 0.000 0.236 147 R C 1.775 178.080 176.300 0.009 0.000 1.137 147 R CA 1.565 57.669 56.100 0.006 0.000 0.943 147 R CB -0.646 29.657 30.300 0.005 0.000 0.846 147 R HN 0.515 nan 8.270 nan 0.000 0.431 148 D N 1.116 121.525 120.400 0.015 0.000 2.092 148 D HA -0.146 4.494 4.640 0.000 0.000 0.193 148 D C 1.970 178.292 176.300 0.037 0.000 0.994 148 D CA 1.239 55.248 54.000 0.015 0.000 0.828 148 D CB -0.268 40.532 40.800 0.001 0.000 0.963 148 D HN 0.212 nan 8.370 nan 0.000 0.450 149 L N 0.138 121.405 121.223 0.073 0.000 2.551 149 L HA -0.026 4.315 4.340 0.000 0.000 0.228 149 L C 0.298 177.281 176.870 0.188 0.000 1.153 149 L CA 0.303 55.240 54.840 0.162 0.000 0.851 149 L CB -0.259 41.955 42.059 0.258 0.000 0.959 149 L HN -0.055 nan 8.230 nan 0.000 0.451 150 K N -1.452 118.976 120.400 0.046 0.000 3.251 150 K HA -0.133 4.187 4.320 0.000 0.000 0.282 150 K C 0.309 176.729 176.600 -0.300 0.000 1.201 150 K CA 0.851 57.104 56.287 -0.057 0.000 0.827 150 K CB -2.305 30.194 32.500 -0.003 0.000 1.286 150 K HN 0.326 nan 8.250 nan 0.000 0.503 151 A N 0.378 122.960 122.820 -0.396 0.000 2.483 151 A HA 0.298 4.618 4.320 0.000 0.000 0.238 151 A C 1.831 179.181 177.584 -0.391 0.000 1.070 151 A CA 0.293 51.877 52.037 -0.754 0.000 0.770 151 A CB 0.523 19.337 19.000 -0.309 0.000 1.008 151 A HN 0.049 nan 8.150 nan 0.000 0.497 152 V N 1.354 121.043 119.914 -0.375 0.000 2.469 152 V HA -0.094 4.026 4.120 0.000 0.000 0.251 152 V C 1.025 177.056 176.094 -0.104 0.000 1.064 152 V CA 2.571 64.762 62.300 -0.182 0.000 1.066 152 V CB -1.413 30.331 31.823 -0.131 0.000 0.667 152 V HN 1.099 nan 8.190 nan 0.000 0.461 153 K N -2.104 118.248 120.400 -0.080 0.000 3.040 153 K HA 0.200 4.520 4.320 0.000 0.000 0.300 153 K C -1.527 175.127 176.600 0.090 0.000 1.092 153 K CA -0.861 55.431 56.287 0.007 0.000 0.831 153 K CB 0.714 33.212 32.500 -0.004 0.000 1.469 153 K HN -0.140 nan 8.250 nan 0.000 0.365 154 Y N 1.677 121.980 120.300 0.006 0.000 2.331 154 Y HA 0.561 5.111 4.550 0.000 0.000 0.338 154 Y C -0.980 174.930 175.900 0.015 0.000 0.992 154 Y CA -0.426 57.702 58.100 0.046 0.000 1.121 154 Y CB 1.587 40.098 38.460 0.084 0.000 1.184 154 Y HN 0.609 nan 8.280 nan 0.000 0.469 155 V N 3.540 123.071 119.914 -0.640 0.000 2.789 155 V HA 0.742 4.862 4.120 0.000 0.000 0.311 155 V C -1.272 174.330 176.094 -0.820 0.000 1.073 155 V CA -1.021 60.924 62.300 -0.591 0.000 0.921 155 V CB 1.670 33.300 31.823 -0.321 0.000 1.009 155 V HN 0.843 nan 8.190 nan 0.000 0.426 156 E N 2.749 122.582 120.200 -0.613 0.000 2.343 156 E HA 0.860 5.210 4.350 0.000 0.000 0.270 156 E C -0.762 175.681 176.600 -0.261 0.000 0.895 156 E CA -0.766 55.361 56.400 -0.455 0.000 0.767 156 E CB 2.311 31.792 29.700 -0.365 0.000 1.248 156 E HN 1.310 nan 8.360 nan 0.000 0.440 157 C N -0.400 118.774 119.300 -0.209 0.000 3.318 157 C HA 0.846 5.306 4.460 0.000 0.000 0.322 157 C C -0.776 174.149 174.990 -0.108 0.000 1.398 157 C CA -0.842 58.094 59.018 -0.137 0.000 1.339 157 C CB 1.247 28.914 27.740 -0.122 0.000 1.668 157 C HN 0.699 nan 8.230 nan 0.000 0.462 158 S N 0.325 115.980 115.700 -0.076 0.000 2.669 158 S HA 0.611 5.081 4.470 0.000 0.000 0.315 158 S C 0.825 175.394 174.600 -0.053 0.000 1.106 158 S CA 0.291 58.443 58.200 -0.081 0.000 1.107 158 S CB 0.957 64.099 63.200 -0.096 0.000 0.990 158 S HN 1.911 nan 8.310 nan 0.000 0.471 159 A N 5.527 128.337 122.820 -0.017 0.000 2.070 159 A HA 0.015 4.336 4.320 0.000 0.000 0.220 159 A C 1.895 179.481 177.584 0.003 0.000 1.159 159 A CA 0.850 52.938 52.037 0.086 0.000 0.656 159 A CB -0.396 18.734 19.000 0.216 0.000 0.800 159 A HN 0.742 nan 8.150 nan 0.000 0.453 160 L N 0.300 121.334 121.223 -0.315 0.000 2.049 160 L HA -0.053 4.287 4.340 0.000 0.000 0.203 160 L C 2.371 179.084 176.870 -0.261 0.000 1.074 160 L CA 2.811 57.265 54.840 -0.642 0.000 0.749 160 L CB -1.363 40.267 42.059 -0.715 0.000 0.907 160 L HN 0.558 nan 8.230 nan 0.000 0.439 161 T N -4.180 110.274 114.554 -0.166 0.000 3.086 161 T HA 0.087 4.437 4.350 0.000 0.000 0.250 161 T C 1.063 175.739 174.700 -0.040 0.000 1.074 161 T CA 0.399 62.445 62.100 -0.089 0.000 0.988 161 T CB 0.375 69.194 68.868 -0.082 0.000 0.988 161 T HN 0.303 nan 8.240 nan 0.000 0.530 162 Q N -0.145 119.643 119.800 -0.019 0.000 2.305 162 Q HA -0.169 4.171 4.340 0.000 0.000 0.203 162 Q C 0.204 176.211 176.000 0.012 0.000 0.663 162 Q CA 1.146 56.962 55.803 0.021 0.000 1.389 162 Q CB -1.539 27.215 28.738 0.027 0.000 1.566 162 Q HN 0.653 nan 8.270 nan 0.000 0.755 163 K N -0.095 120.295 120.400 -0.017 0.000 2.489 163 K HA 0.179 4.500 4.320 0.000 0.000 0.278 163 K C 1.492 178.077 176.600 -0.026 0.000 1.000 163 K CA 1.211 57.484 56.287 -0.023 0.000 1.012 163 K CB -0.198 32.279 32.500 -0.039 0.000 0.903 163 K HN 0.370 nan 8.250 nan 0.000 0.485 164 G N 4.129 112.915 108.800 -0.024 0.000 4.861 164 G HA2 -0.446 3.514 3.960 0.000 0.000 0.226 164 G HA3 -0.446 3.514 3.960 0.000 0.000 0.226 164 G C 0.870 175.761 174.900 -0.014 0.000 1.350 164 G CA 0.582 45.658 45.100 -0.040 0.000 1.018 164 G HN 0.743 nan 8.290 nan 0.000 0.712 165 L N 0.416 121.635 121.223 -0.007 0.000 3.045 165 L HA -0.419 3.921 4.340 0.000 0.000 0.232 165 L C 2.497 179.440 176.870 0.122 0.000 3.384 165 L CA 4.403 59.282 54.840 0.065 0.000 0.793 165 L CB -1.097 41.053 42.059 0.150 0.000 2.550 165 L HN 0.800 nan 8.230 nan 0.000 0.401 166 K N -0.845 119.695 120.400 0.233 0.000 2.144 166 K HA -0.302 4.018 4.320 0.000 0.000 0.209 166 K C 2.005 178.684 176.600 0.132 0.000 1.047 166 K CA 2.181 58.648 56.287 0.299 0.000 0.927 166 K CB -0.490 32.167 32.500 0.262 0.000 0.716 166 K HN 0.747 nan 8.250 nan 0.000 0.454 167 N N 0.353 119.078 118.700 0.041 0.000 2.084 167 N HA -0.163 4.577 4.740 0.000 0.000 0.190 167 N C 1.732 177.184 175.510 -0.097 0.000 1.030 167 N CA 1.763 54.800 53.050 -0.021 0.000 0.849 167 N CB -0.035 38.425 38.487 -0.045 0.000 1.012 167 N HN 0.059 nan 8.380 nan 0.000 0.423 168 V N 0.840 120.642 119.914 -0.187 0.000 2.278 168 V HA -0.247 3.874 4.120 0.000 0.000 0.251 168 V C 1.972 177.798 176.094 -0.447 0.000 1.062 168 V CA 1.802 63.879 62.300 -0.372 0.000 1.038 168 V CB -0.916 30.566 31.823 -0.567 0.000 0.646 168 V HN 0.238 nan 8.190 nan 0.000 0.447 169 F N -0.026 119.774 119.950 -0.249 0.000 2.407 169 F HA -0.047 4.480 4.527 0.000 0.000 0.299 169 F C 2.276 177.979 175.800 -0.162 0.000 1.097 169 F CA 1.091 58.908 58.000 -0.306 0.000 1.422 169 F CB -0.464 38.103 39.000 -0.720 0.000 1.067 169 F HN 0.217 nan 8.300 nan 0.000 0.539 170 D N 0.079 120.498 120.400 0.031 0.000 2.123 170 D HA -0.115 4.525 4.640 0.000 0.000 0.200 170 D C 2.021 178.311 176.300 -0.017 0.000 0.976 170 D CA 0.923 54.937 54.000 0.025 0.000 0.831 170 D CB -0.030 40.785 40.800 0.024 0.000 0.974 170 D HN 0.239 nan 8.370 nan 0.000 0.469 171 E N 1.076 121.244 120.200 -0.054 0.000 2.110 171 E HA -0.134 4.216 4.350 0.000 0.000 0.193 171 E C 2.050 178.612 176.600 -0.063 0.000 0.988 171 E CA 0.495 56.855 56.400 -0.067 0.000 0.804 171 E CB -0.152 29.489 29.700 -0.098 0.000 0.745 171 E HN 0.189 nan 8.360 nan 0.000 0.458 172 A N 0.981 123.756 122.820 -0.076 0.000 1.898 172 A HA -0.107 4.214 4.320 0.000 0.000 0.216 172 A C 2.315 179.895 177.584 -0.007 0.000 1.181 172 A CA 0.879 52.890 52.037 -0.044 0.000 0.620 172 A CB -0.498 18.475 19.000 -0.046 0.000 0.819 172 A HN 0.147 nan 8.150 nan 0.000 0.442 173 I N -0.438 120.134 120.570 0.002 0.000 2.163 173 I HA -0.239 3.931 4.170 0.000 0.000 0.240 173 I C 2.332 178.420 176.117 -0.047 0.000 1.081 173 I CA 1.165 62.456 61.300 -0.016 0.000 1.353 173 I CB -0.363 37.632 38.000 -0.009 0.000 1.054 173 I HN 0.268 nan 8.210 nan 0.000 0.407 174 L N 0.587 121.786 121.223 -0.040 0.000 2.083 174 L HA -0.178 4.162 4.340 0.000 0.000 0.209 174 L C 2.696 179.543 176.870 -0.039 0.000 1.083 174 L CA 1.305 56.118 54.840 -0.044 0.000 0.752 174 L CB -0.690 41.348 42.059 -0.034 0.000 0.899 174 L HN 0.227 nan 8.230 nan 0.000 0.433 175 A N -0.376 122.424 122.820 -0.033 0.000 2.066 175 A HA 0.069 4.390 4.320 0.000 0.000 0.218 175 A C 2.350 179.925 177.584 -0.015 0.000 1.157 175 A CA 1.325 53.347 52.037 -0.025 0.000 0.670 175 A CB -0.419 18.566 19.000 -0.026 0.000 0.804 175 A HN 0.373 nan 8.150 nan 0.000 0.453 176 A N -0.654 122.154 122.820 -0.020 0.000 2.195 176 A HA 0.388 4.708 4.320 0.000 0.000 0.210 176 A C 0.898 178.465 177.584 -0.029 0.000 1.165 176 A CA -0.272 51.757 52.037 -0.015 0.000 0.806 176 A CB -0.312 18.682 19.000 -0.011 0.000 0.847 176 A HN 0.369 nan 8.150 nan 0.000 0.482 177 L N 2.656 123.847 121.223 -0.054 0.000 2.737 177 L HA -0.016 4.324 4.340 0.000 0.000 0.288 177 L C -0.109 176.745 176.870 -0.026 0.000 1.185 177 L CA -0.246 54.553 54.840 -0.069 0.000 1.127 177 L CB -0.501 41.503 42.059 -0.091 0.000 1.432 177 L HN 0.337 nan 8.230 nan 0.000 0.449 178 E N 4.545 124.741 120.200 -0.006 0.000 2.437 178 E HA 0.060 4.410 4.350 0.000 0.000 0.263 178 E C -1.686 174.926 176.600 0.020 0.000 1.030 178 E CA -1.050 55.359 56.400 0.015 0.000 0.934 178 E CB 0.058 29.777 29.700 0.032 0.000 0.943 178 E HN 0.368 nan 8.360 nan 0.000 0.444 179 P HA 0.088 nan 4.420 nan 0.000 0.274 179 P C -2.004 175.315 177.300 0.032 0.000 1.260 179 P CA -0.784 62.329 63.100 0.023 0.000 0.793 179 P CB -0.186 31.526 31.700 0.020 0.000 1.048 180 P HA -0.015 nan 4.420 nan 0.000 0.231 180 P C 1.140 178.458 177.300 0.031 0.000 1.257 180 P CA 0.889 64.010 63.100 0.035 0.000 0.656 180 P CB 0.038 31.757 31.700 0.030 0.000 0.993 181 E N 0.048 120.264 120.200 0.026 0.000 2.038 181 E HA -0.064 4.286 4.350 0.000 0.000 0.195 181 E C -1.165 175.448 176.600 0.023 0.000 1.000 181 E CA 0.311 56.725 56.400 0.023 0.000 0.803 181 E CB -2.350 27.361 29.700 0.020 0.000 0.750 181 E HN 0.395 nan 8.360 nan 0.000 0.448 182 P HA -0.187 nan 4.420 nan 0.000 0.258 182 P C -0.302 177.011 177.300 0.021 0.000 1.102 182 P CA 1.087 64.199 63.100 0.020 0.000 0.757 182 P CB 0.282 31.994 31.700 0.020 0.000 0.681 183 K N 1.916 122.328 120.400 0.020 0.000 2.442 183 K HA -0.091 4.230 4.320 0.000 0.000 0.198 183 K C 0.633 177.246 176.600 0.023 0.000 1.042 183 K CA 0.823 57.122 56.287 0.021 0.000 0.958 183 K CB 0.107 32.618 32.500 0.018 0.000 0.766 183 K HN 0.287 nan 8.250 nan 0.000 0.474 184 K N 1.587 122.000 120.400 0.022 0.000 2.222 184 K HA 0.101 4.421 4.320 0.000 0.000 0.243 184 K C -0.714 175.902 176.600 0.027 0.000 1.160 184 K CA 0.065 56.366 56.287 0.024 0.000 1.090 184 K CB 0.901 33.414 32.500 0.021 0.000 1.694 184 K HN -0.175 nan 8.250 nan 0.000 0.361 185 S N 1.924 117.642 115.700 0.030 0.000 2.577 185 S HA 0.243 4.713 4.470 0.000 0.000 0.294 185 S C 0.712 175.334 174.600 0.038 0.000 1.161 185 S CA -0.689 57.531 58.200 0.033 0.000 1.143 185 S CB 0.267 63.487 63.200 0.033 0.000 0.991 185 S HN 0.399 nan 8.310 nan 0.000 0.475 186 R N 1.890 122.415 120.500 0.041 0.000 2.438 186 R HA -0.054 4.286 4.340 0.000 0.000 0.227 186 R C 0.931 177.266 176.300 0.058 0.000 1.153 186 R CA 0.445 56.577 56.100 0.053 0.000 1.059 186 R CB -0.461 29.874 30.300 0.058 0.000 0.831 186 R HN 0.488 nan 8.270 nan 0.000 0.487 187 R N 0.649 121.177 120.500 0.046 0.000 2.473 187 R HA -0.036 4.304 4.340 0.000 0.000 0.315 187 R C -0.130 176.200 176.300 0.050 0.000 0.972 187 R CA -0.019 56.105 56.100 0.040 0.000 1.047 187 R CB 0.059 30.380 30.300 0.034 0.000 0.932 187 R HN 0.224 nan 8.270 nan 0.000 0.411 188 c N 4.341 122.977 118.600 0.060 0.000 2.741 188 c HA 0.430 5.001 4.570 0.000 0.000 0.403 188 c C 0.405 174.535 174.090 0.067 0.000 1.282 188 c CA 0.055 56.436 56.329 0.087 0.000 2.053 188 c CB 0.041 42.635 42.510 0.139 0.000 2.731 188 c HN 0.733 nan 8.230 nan 0.000 0.680 189 V N 0.000 119.960 119.914 0.077 0.000 2.409 189 V HA 0.000 4.120 4.120 0.000 0.000 0.244 189 V CA 0.000 62.337 62.300 0.061 0.000 1.235 189 V CB 0.000 31.850 31.823 0.045 0.000 1.184 189 V HN 0.000 nan 8.190 nan 0.000 0.556