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 1gg3_1_C DATA FIRST_RESID 1 DATA SEQUENCE MHCKVSLLDD TVYECVVEKH AKGQDLLKRV CEHLNLLEED YFGLAIWDNA DATA SEQUENCE TSKTWLDSAK EIKKQVRGVP WNFTFNVKFY PPDPAQLTED ITRYYLCLQL DATA SEQUENCE RQDIVAGRLP CSFATLALLG SYTIQSELGD YDPELHGVDY VSDFKLAPNQ DATA SEQUENCE TKELEEKVME LHKSYRSMTP AQADLEFLEN AKKLSMYGVD LHKAKDLEGV DATA SEQUENCE DIILGVCSSG LLVYKDKLRI NRFPWPKVLK ISYKRSSFFI KIRPGEQEQY DATA SEQUENCE ESTIGFKLPS YRAAKKLWKV CVEHHTFFR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.123 176.300 -0.295 0.000 1.140 1 M CA 0.000 55.014 55.300 -0.477 0.000 0.988 1 M CB 0.000 31.941 32.600 -1.098 0.000 1.302 2 H N 1.223 120.088 119.070 -0.343 0.000 2.562 2 H HA 0.636 5.193 4.556 0.001 0.000 0.314 2 H C -0.978 174.307 175.328 -0.071 0.000 1.079 2 H CA 0.305 56.248 56.048 -0.176 0.000 1.349 2 H CB 0.809 30.488 29.762 -0.139 0.000 1.432 2 H HN 0.673 nan 8.280 nan 0.000 0.479 3 C N 4.311 123.378 119.300 -0.388 0.000 2.401 3 C HA 0.598 5.058 4.460 0.001 0.000 0.356 3 C C -0.561 174.238 174.990 -0.319 0.000 1.192 3 C CA -0.850 58.114 59.018 -0.091 0.000 2.028 3 C CB 1.026 28.847 27.740 0.135 0.000 2.344 3 C HN 0.806 nan 8.230 nan 0.000 0.525 4 K N 0.962 121.355 120.400 -0.012 0.000 2.565 4 K HA 0.591 4.911 4.320 0.001 0.000 0.249 4 K C -1.803 174.882 176.600 0.141 0.000 0.958 4 K CA -0.265 56.010 56.287 -0.020 0.000 0.806 4 K CB 1.987 34.467 32.500 -0.033 0.000 1.194 4 K HN 0.420 nan 8.250 nan 0.000 0.434 5 V N 1.778 121.798 119.914 0.175 0.000 2.384 5 V HA 0.255 4.375 4.120 0.001 0.000 0.287 5 V C -0.088 176.092 176.094 0.144 0.000 1.020 5 V CA -0.747 61.682 62.300 0.215 0.000 0.850 5 V CB 1.616 33.610 31.823 0.285 0.000 0.987 5 V HN 0.755 nan 8.190 nan 0.000 0.436 6 S N 6.540 122.281 115.700 0.069 0.000 2.400 6 S HA 0.493 4.964 4.470 0.001 0.000 0.295 6 S C -0.167 174.486 174.600 0.088 0.000 1.113 6 S CA -0.577 57.648 58.200 0.043 0.000 1.064 6 S CB -0.321 62.858 63.200 -0.036 0.000 0.990 6 S HN 0.529 nan 8.310 nan 0.000 0.502 7 L N 5.044 126.326 121.223 0.099 0.000 2.466 7 L HA 0.269 4.609 4.340 0.001 0.000 0.257 7 L C 1.521 178.471 176.870 0.133 0.000 1.189 7 L CA -0.571 54.333 54.840 0.107 0.000 0.813 7 L CB 0.334 42.408 42.059 0.026 0.000 1.118 7 L HN 0.671 nan 8.230 nan 0.000 0.471 8 L N 0.847 122.177 121.223 0.178 0.000 2.642 8 L HA -0.164 4.176 4.340 0.001 0.000 0.236 8 L C 0.659 177.603 176.870 0.124 0.000 1.169 8 L CA 0.558 55.502 54.840 0.174 0.000 0.851 8 L CB -0.635 41.560 42.059 0.226 0.000 0.968 8 L HN 0.731 nan 8.230 nan 0.000 0.453 9 D N -3.362 117.109 120.400 0.119 0.000 2.538 9 D HA 0.037 4.678 4.640 0.001 0.000 0.231 9 D C 0.281 176.628 176.300 0.078 0.000 1.229 9 D CA -0.297 53.765 54.000 0.102 0.000 0.828 9 D CB 0.136 41.019 40.800 0.138 0.000 1.035 9 D HN -0.047 nan 8.370 nan 0.000 0.495 10 D N -0.823 119.620 120.400 0.072 0.000 2.978 10 D HA -0.151 4.489 4.640 0.001 0.000 0.205 10 D C -0.335 175.995 176.300 0.051 0.000 1.093 10 D CA 1.332 55.363 54.000 0.052 0.000 1.006 10 D CB -1.813 39.008 40.800 0.035 0.000 1.116 10 D HN 0.336 nan 8.370 nan 0.000 0.419 11 T N 0.407 115.000 114.554 0.066 0.000 2.910 11 T HA 0.468 4.819 4.350 0.001 0.000 0.293 11 T C 0.608 175.354 174.700 0.078 0.000 1.015 11 T CA -0.463 61.678 62.100 0.069 0.000 1.094 11 T CB 2.300 71.217 68.868 0.082 0.000 0.968 11 T HN -0.141 nan 8.240 nan 0.000 0.521 12 V N 3.040 123.002 119.914 0.079 0.000 2.435 12 V HA 0.365 4.486 4.120 0.001 0.000 0.290 12 V C -0.853 175.328 176.094 0.145 0.000 1.030 12 V CA -0.866 61.489 62.300 0.092 0.000 0.881 12 V CB 1.073 32.928 31.823 0.055 0.000 0.983 12 V HN 0.808 nan 8.190 nan 0.000 0.445 13 Y N 4.343 124.648 120.300 0.008 0.000 2.360 13 Y HA 0.614 5.164 4.550 0.001 0.000 0.337 13 Y C 0.037 175.936 175.900 -0.002 0.000 1.039 13 Y CA -0.522 57.579 58.100 0.002 0.000 1.109 13 Y CB 1.407 39.858 38.460 -0.015 0.000 1.201 13 Y HN 0.687 nan 8.280 nan 0.000 0.458 14 E N 5.582 125.375 120.200 -0.679 0.000 2.266 14 E HA 0.619 4.969 4.350 0.001 0.000 0.268 14 E C -1.223 174.982 176.600 -0.659 0.000 0.879 14 E CA -0.877 55.205 56.400 -0.531 0.000 0.762 14 E CB 1.734 31.338 29.700 -0.160 0.000 1.199 14 E HN 0.864 nan 8.360 nan 0.000 0.422 15 C N -1.008 118.044 119.300 -0.412 0.000 3.276 15 C HA 0.787 5.247 4.460 0.001 0.000 0.370 15 C C -1.150 173.800 174.990 -0.068 0.000 1.624 15 C CA -0.696 58.191 59.018 -0.217 0.000 1.179 15 C CB 0.533 28.161 27.740 -0.188 0.000 1.909 15 C HN 0.517 nan 8.230 nan 0.000 0.434 16 V N 1.371 121.276 119.914 -0.015 0.000 2.638 16 V HA 0.776 4.896 4.120 0.001 0.000 0.306 16 V C -0.163 175.930 176.094 -0.002 0.000 1.052 16 V CA -0.076 62.223 62.300 -0.001 0.000 0.885 16 V CB 1.597 33.423 31.823 0.005 0.000 0.999 16 V HN 1.349 nan 8.190 nan 0.000 0.424 17 V N 1.398 121.307 119.914 -0.009 0.000 2.960 17 V HA 0.860 4.980 4.120 0.001 0.000 0.315 17 V C -0.316 175.773 176.094 -0.008 0.000 1.087 17 V CA -0.989 61.326 62.300 0.026 0.000 0.982 17 V CB 1.937 33.818 31.823 0.097 0.000 1.039 17 V HN 0.934 nan 8.190 nan 0.000 0.437 18 E N 1.857 122.067 120.200 0.017 0.000 2.384 18 E HA 0.158 4.508 4.350 0.001 0.000 0.266 18 E C 0.945 177.534 176.600 -0.017 0.000 1.012 18 E CA 0.384 56.779 56.400 -0.007 0.000 0.901 18 E CB 1.215 30.932 29.700 0.029 0.000 0.967 18 E HN 0.784 nan 8.360 nan 0.000 0.435 19 K N 2.867 123.186 120.400 -0.134 0.000 2.189 19 K HA -0.241 4.079 4.320 0.001 0.000 0.207 19 K C 0.529 177.052 176.600 -0.127 0.000 1.046 19 K CA 1.750 57.921 56.287 -0.193 0.000 0.928 19 K CB -0.091 32.182 32.500 -0.379 0.000 0.720 19 K HN 0.625 nan 8.250 nan 0.000 0.458 20 H N -1.035 118.118 119.070 0.138 0.000 2.505 20 H HA 0.248 4.805 4.556 0.000 0.000 0.289 20 H C -0.183 175.213 175.328 0.113 0.000 1.052 20 H CA 0.174 56.299 56.048 0.127 0.000 1.156 20 H CB -0.026 29.786 29.762 0.083 0.000 1.507 20 H HN 0.158 nan 8.280 nan 0.000 0.548 21 A N 1.797 124.729 122.820 0.187 0.000 2.567 21 A HA -0.006 4.315 4.320 0.001 0.000 0.240 21 A C 0.903 178.559 177.584 0.120 0.000 1.053 21 A CA 0.048 52.168 52.037 0.139 0.000 0.755 21 A CB 0.244 19.321 19.000 0.127 0.000 0.978 21 A HN 0.344 nan 8.150 nan 0.000 0.507 22 K N 2.287 122.737 120.400 0.082 0.000 2.380 22 K HA 0.219 4.539 4.320 0.001 0.000 0.267 22 K C 1.169 177.785 176.600 0.027 0.000 0.990 22 K CA 0.505 56.825 56.287 0.055 0.000 0.946 22 K CB 0.269 32.792 32.500 0.038 0.000 0.937 22 K HN 0.919 nan 8.250 nan 0.000 0.491 23 G N 1.592 110.398 108.800 0.010 0.000 2.777 23 G HA2 -0.268 3.692 3.960 0.001 0.000 0.286 23 G HA3 -0.268 3.692 3.960 0.001 0.000 0.286 23 G C 0.829 175.699 174.900 -0.050 0.000 1.283 23 G CA 0.574 45.657 45.100 -0.027 0.000 1.060 23 G HN 1.003 nan 8.290 nan 0.000 0.641 24 Q N -0.832 118.912 119.800 -0.093 0.000 2.245 24 Q HA -0.429 3.911 4.340 0.001 0.000 0.220 24 Q C 1.741 177.708 176.000 -0.056 0.000 1.050 24 Q CA 2.822 58.564 55.803 -0.102 0.000 0.956 24 Q CB -0.892 27.814 28.738 -0.054 0.000 1.066 24 Q HN 0.618 nan 8.270 nan 0.000 0.430 25 D N 0.520 120.903 120.400 -0.028 0.000 2.370 25 D HA -0.237 4.403 4.640 0.001 0.000 0.190 25 D C 1.856 178.140 176.300 -0.026 0.000 1.019 25 D CA 2.807 56.798 54.000 -0.015 0.000 0.869 25 D CB -0.303 40.494 40.800 -0.004 0.000 0.944 25 D HN 0.450 nan 8.370 nan 0.000 0.456 26 L N -0.430 120.779 121.223 -0.023 0.000 2.034 26 L HA -0.042 4.298 4.340 0.001 0.000 0.203 26 L C 2.695 179.541 176.870 -0.041 0.000 1.074 26 L CA 0.519 55.346 54.840 -0.022 0.000 0.748 26 L CB -0.699 41.366 42.059 0.010 0.000 0.905 26 L HN 0.263 nan 8.230 nan 0.000 0.439 27 L N 0.673 121.865 121.223 -0.052 0.000 2.046 27 L HA -0.246 4.094 4.340 0.001 0.000 0.208 27 L C 2.662 179.488 176.870 -0.073 0.000 1.077 27 L CA 1.812 56.610 54.840 -0.070 0.000 0.747 27 L CB -0.414 41.536 42.059 -0.182 0.000 0.896 27 L HN 0.365 nan 8.230 nan 0.000 0.432 28 K N 0.136 120.489 120.400 -0.079 0.000 1.991 28 K HA -0.305 4.015 4.320 0.001 0.000 0.212 28 K C 2.223 178.794 176.600 -0.048 0.000 1.049 28 K CA 1.965 58.236 56.287 -0.026 0.000 0.932 28 K CB -0.218 32.277 32.500 -0.008 0.000 0.717 28 K HN 0.080 nan 8.250 nan 0.000 0.441 29 R N 0.694 121.141 120.500 -0.089 0.000 2.117 29 R HA -0.131 4.209 4.340 0.001 0.000 0.243 29 R C 2.047 178.139 176.300 -0.346 0.000 1.143 29 R CA 1.561 57.543 56.100 -0.197 0.000 0.968 29 R CB -0.681 29.506 30.300 -0.189 0.000 0.863 29 R HN 0.159 nan 8.270 nan 0.000 0.444 30 V N -0.484 119.303 119.914 -0.212 0.000 2.220 30 V HA -0.399 3.721 4.120 0.001 0.000 0.246 30 V C 2.454 178.446 176.094 -0.170 0.000 1.049 30 V CA 2.196 64.408 62.300 -0.147 0.000 1.003 30 V CB -0.602 31.239 31.823 0.030 0.000 0.634 30 V HN 0.585 nan 8.190 nan 0.000 0.444 31 C N -0.145 119.035 119.300 -0.200 0.000 2.391 31 C HA -0.197 4.264 4.460 0.001 0.000 0.276 31 C C 2.677 177.431 174.990 -0.393 0.000 1.217 31 C CA 1.053 59.820 59.018 -0.418 0.000 1.766 31 C CB -1.277 26.294 27.740 -0.281 0.000 2.046 31 C HN 0.631 nan 8.230 nan 0.000 0.475 32 E N 0.389 120.453 120.200 -0.226 0.000 2.048 32 E HA -0.232 4.119 4.350 0.001 0.000 0.202 32 E C 1.740 178.307 176.600 -0.054 0.000 1.021 32 E CA 1.742 58.054 56.400 -0.146 0.000 0.825 32 E CB -0.847 28.818 29.700 -0.058 0.000 0.756 32 E HN 0.702 nan 8.360 nan 0.000 0.454 33 H N 0.812 119.810 119.070 -0.119 0.000 2.265 33 H HA -0.104 4.452 4.556 0.000 0.000 0.293 33 H C 2.158 177.418 175.328 -0.113 0.000 1.089 33 H CA 0.994 56.992 56.048 -0.084 0.000 1.244 33 H CB -0.786 28.950 29.762 -0.044 0.000 1.355 33 H HN 0.070 nan 8.280 nan 0.000 0.485 34 L N 0.774 121.967 121.223 -0.049 0.000 2.127 34 L HA -0.184 4.157 4.340 0.001 0.000 0.211 34 L C 1.108 177.892 176.870 -0.144 0.000 1.089 34 L CA 1.656 56.417 54.840 -0.131 0.000 0.757 34 L CB -0.379 41.455 42.059 -0.375 0.000 0.899 34 L HN 0.261 nan 8.230 nan 0.000 0.434 35 N N -0.157 118.409 118.700 -0.223 0.000 2.463 35 N HA -0.034 4.707 4.740 0.001 0.000 0.181 35 N C 1.145 176.682 175.510 0.045 0.000 1.078 35 N CA 0.070 53.029 53.050 -0.151 0.000 0.902 35 N CB 0.160 38.324 38.487 -0.538 0.000 0.970 35 N HN 0.198 nan 8.380 nan 0.000 0.451 36 L N 0.273 121.502 121.223 0.010 0.000 3.730 36 L HA -0.220 4.121 4.340 0.001 0.000 0.410 36 L C -0.924 175.994 176.870 0.079 0.000 1.234 36 L CA 0.399 55.263 54.840 0.039 0.000 0.911 36 L CB -1.588 40.490 42.059 0.031 0.000 1.942 36 L HN 0.085 nan 8.230 nan 0.000 0.860 37 L N -0.072 121.197 121.223 0.077 0.000 2.421 37 L HA 0.211 4.551 4.340 0.001 0.000 0.263 37 L C 1.367 178.277 176.870 0.067 0.000 1.122 37 L CA -0.100 54.804 54.840 0.106 0.000 0.804 37 L CB 1.147 43.263 42.059 0.094 0.000 1.150 37 L HN 0.091 nan 8.230 nan 0.000 0.457 38 E N -0.239 119.995 120.200 0.058 0.000 2.354 38 E HA 0.041 4.392 4.350 0.001 0.000 0.203 38 E C -0.184 176.387 176.600 -0.048 0.000 0.841 38 E CA 0.311 56.717 56.400 0.009 0.000 1.046 38 E CB 0.540 30.250 29.700 0.017 0.000 1.040 38 E HN 0.510 nan 8.360 nan 0.000 0.504 39 E N 1.839 122.047 120.200 0.014 0.000 1.972 39 E HA 0.039 4.389 4.350 0.001 0.000 0.292 39 E C -0.345 176.243 176.600 -0.019 0.000 1.193 39 E CA -0.093 56.308 56.400 0.002 0.000 1.228 39 E CB 0.470 30.312 29.700 0.237 0.000 1.167 39 E HN 0.178 nan 8.360 nan 0.000 0.479 40 D N 0.949 121.220 120.400 -0.215 0.000 2.104 40 D HA -0.204 4.437 4.640 0.001 0.000 0.194 40 D C 1.187 177.511 176.300 0.040 0.000 0.994 40 D CA 1.448 55.384 54.000 -0.107 0.000 0.830 40 D CB -0.081 40.603 40.800 -0.193 0.000 0.959 40 D HN 0.514 nan 8.370 nan 0.000 0.452 41 Y N -0.081 120.235 120.300 0.027 0.000 2.034 41 Y HA -0.136 4.414 4.550 0.000 0.000 0.269 41 Y C 0.981 176.923 175.900 0.071 0.000 1.125 41 Y CA -0.310 57.796 58.100 0.010 0.000 1.097 41 Y CB -0.889 37.507 38.460 -0.107 0.000 0.978 41 Y HN -0.158 nan 8.280 nan 0.000 0.480 42 F N 2.067 122.220 119.950 0.338 0.000 2.332 42 F HA -0.058 4.469 4.527 0.000 0.000 0.390 42 F C 1.367 177.187 175.800 0.033 0.000 1.004 42 F CA 0.798 58.917 58.000 0.198 0.000 0.990 42 F CB -0.835 38.289 39.000 0.207 0.000 0.867 42 F HN 0.415 nan 8.300 nan 0.000 0.519 43 G N 3.659 112.518 108.800 0.099 0.000 2.581 43 G HA2 -0.197 3.763 3.960 0.001 0.000 0.289 43 G HA3 -0.197 3.763 3.960 0.001 0.000 0.289 43 G C -0.625 174.193 174.900 -0.136 0.000 1.303 43 G CA -0.513 44.491 45.100 -0.159 0.000 0.931 43 G HN 0.962 nan 8.290 nan 0.000 0.555 44 L N -2.343 118.708 121.223 -0.288 0.000 2.785 44 L HA 0.303 4.644 4.340 0.001 0.000 0.590 44 L C 0.522 177.181 176.870 -0.352 0.000 1.000 44 L CA 1.861 56.447 54.840 -0.424 0.000 1.306 44 L CB -2.106 39.963 42.059 0.017 0.000 1.738 44 L HN 2.655 nan 8.230 nan 0.000 0.846 45 A N 3.509 126.073 122.820 -0.426 0.000 2.540 45 A HA 0.941 5.261 4.320 0.001 0.000 0.291 45 A C -0.933 176.703 177.584 0.087 0.000 1.083 45 A CA -0.436 51.518 52.037 -0.139 0.000 0.650 45 A CB 1.321 20.115 19.000 -0.345 0.000 1.292 45 A HN 0.524 nan 8.150 nan 0.000 0.435 46 I N 0.611 121.343 120.570 0.269 0.000 2.740 46 I HA 0.720 4.890 4.170 0.001 0.000 0.303 46 I C -0.461 175.917 176.117 0.435 0.000 1.044 46 I CA -0.631 60.834 61.300 0.276 0.000 1.064 46 I CB 1.923 39.987 38.000 0.107 0.000 1.249 46 I HN 0.893 nan 8.210 nan 0.000 0.433 47 W N 1.864 123.204 121.300 0.067 0.000 3.040 47 W HA 0.596 5.256 4.660 0.000 0.000 0.344 47 W C -2.018 174.487 176.519 -0.024 0.000 1.201 47 W CA -0.912 56.381 57.345 -0.087 0.000 1.119 47 W CB 0.665 29.810 29.460 -0.524 0.000 1.478 47 W HN 0.308 nan 8.180 nan 0.000 0.586 48 D N 2.078 122.543 120.400 0.107 0.000 2.256 48 D HA 0.159 4.800 4.640 0.001 0.000 0.240 48 D C 0.883 177.148 176.300 -0.059 0.000 1.062 48 D CA -0.300 53.605 54.000 -0.158 0.000 0.832 48 D CB 1.136 41.875 40.800 -0.102 0.000 1.135 48 D HN 0.151 nan 8.370 nan 0.000 0.484 49 N N 1.652 120.072 118.700 -0.466 0.000 2.256 49 N HA 0.156 4.897 4.740 0.001 0.000 0.252 49 N C -0.005 175.554 175.510 0.082 0.000 1.274 49 N CA -0.046 52.821 53.050 -0.305 0.000 0.872 49 N CB -0.175 38.076 38.487 -0.394 0.000 0.982 49 N HN 0.556 nan 8.380 nan 0.000 0.445 50 A N -2.198 120.656 122.820 0.057 0.000 2.605 50 A HA -0.038 4.282 4.320 0.001 0.000 0.271 50 A C 0.993 178.617 177.584 0.067 0.000 1.365 50 A CA 0.760 52.822 52.037 0.042 0.000 0.719 50 A CB -2.128 16.872 19.000 -0.001 0.000 1.130 50 A HN 1.053 nan 8.150 nan 0.000 0.361 51 T N -1.770 112.825 114.554 0.068 0.000 13.229 51 T HA -0.245 4.106 4.350 0.001 0.000 0.418 51 T C 0.800 175.493 174.700 -0.011 0.000 1.449 51 T CA 2.023 64.137 62.100 0.024 0.000 2.373 51 T CB -1.343 67.520 68.868 -0.008 0.000 2.798 51 T HN 2.338 nan 8.240 nan 0.000 0.615 52 S N 1.484 117.161 115.700 -0.038 0.000 2.546 52 S HA 0.528 4.999 4.470 0.001 0.000 0.274 52 S C -0.739 173.718 174.600 -0.237 0.000 1.121 52 S CA -1.068 57.016 58.200 -0.193 0.000 0.887 52 S CB 2.186 65.278 63.200 -0.180 0.000 1.094 52 S HN 0.769 nan 8.310 nan 0.000 0.474 53 K N 0.641 120.646 120.400 -0.659 0.000 2.414 53 K HA 0.402 4.723 4.320 0.001 0.000 0.272 53 K C -0.904 175.452 176.600 -0.407 0.000 0.993 53 K CA -0.044 55.795 56.287 -0.746 0.000 0.964 53 K CB -0.065 31.395 32.500 -1.733 0.000 0.925 53 K HN 0.451 nan 8.250 nan 0.000 0.487 54 T N 1.771 116.202 114.554 -0.206 0.000 2.965 54 T HA 0.208 4.558 4.350 0.001 0.000 0.306 54 T C -0.968 173.695 174.700 -0.061 0.000 0.991 54 T CA -0.716 61.314 62.100 -0.117 0.000 1.001 54 T CB 0.131 68.994 68.868 -0.008 0.000 0.984 54 T HN 0.576 nan 8.240 nan 0.000 0.446 55 W N 2.439 123.765 121.300 0.042 0.000 2.181 55 W HA 0.365 5.026 4.660 0.001 0.000 0.335 55 W C 0.702 177.255 176.519 0.056 0.000 1.310 55 W CA -0.955 56.420 57.345 0.050 0.000 1.226 55 W CB 0.473 29.904 29.460 -0.049 0.000 1.155 55 W HN 0.407 nan 8.180 nan 0.000 0.565 56 L N 3.924 125.356 121.223 0.349 0.000 2.453 56 L HA 0.007 4.348 4.340 0.001 0.000 0.272 56 L C 0.433 177.393 176.870 0.150 0.000 1.182 56 L CA 0.107 55.072 54.840 0.208 0.000 0.858 56 L CB 0.390 42.542 42.059 0.155 0.000 1.120 56 L HN 0.372 nan 8.230 nan 0.000 0.474 57 D N 2.686 123.143 120.400 0.096 0.000 2.317 57 D HA -0.005 4.635 4.640 0.001 0.000 0.252 57 D C 0.831 177.147 176.300 0.027 0.000 1.174 57 D CA 0.183 54.218 54.000 0.058 0.000 0.866 57 D CB 1.775 42.607 40.800 0.053 0.000 1.127 57 D HN 0.560 nan 8.370 nan 0.000 0.467 58 S N 3.051 118.755 115.700 0.007 0.000 2.353 58 S HA -0.202 4.269 4.470 0.001 0.000 0.222 58 S C 1.855 176.454 174.600 -0.002 0.000 1.035 58 S CA 1.593 59.790 58.200 -0.005 0.000 1.025 58 S CB -0.062 63.127 63.200 -0.018 0.000 0.902 58 S HN 0.650 nan 8.310 nan 0.000 0.440 59 A N 0.735 123.554 122.820 -0.001 0.000 2.121 59 A HA 0.103 4.423 4.320 0.001 0.000 0.218 59 A C 1.084 178.679 177.584 0.018 0.000 1.154 59 A CA 0.701 52.741 52.037 0.005 0.000 0.679 59 A CB -0.109 18.891 19.000 0.000 0.000 0.795 59 A HN 0.528 nan 8.150 nan 0.000 0.458 60 K N 0.337 120.751 120.400 0.024 0.000 2.109 60 K HA 0.391 4.711 4.320 0.001 0.000 0.243 60 K C -0.136 176.484 176.600 0.033 0.000 1.006 60 K CA -0.627 55.680 56.287 0.033 0.000 0.917 60 K CB 0.815 33.339 32.500 0.040 0.000 1.081 60 K HN 0.320 nan 8.250 nan 0.000 0.468 61 E N 0.427 120.655 120.200 0.046 0.000 2.416 61 E HA -0.027 4.323 4.350 0.001 0.000 0.254 61 E C 0.948 177.559 176.600 0.019 0.000 1.241 61 E CA 0.152 56.589 56.400 0.061 0.000 0.969 61 E CB 0.488 30.249 29.700 0.102 0.000 0.999 61 E HN 0.415 nan 8.360 nan 0.000 0.481 62 I N 0.261 120.829 120.570 -0.002 0.000 2.729 62 I HA -0.118 4.052 4.170 0.001 0.000 0.256 62 I C 2.449 178.392 176.117 -0.290 0.000 1.115 62 I CA 0.137 61.342 61.300 -0.160 0.000 1.446 62 I CB -0.135 37.729 38.000 -0.226 0.000 1.176 62 I HN 0.467 nan 8.210 nan 0.000 0.446 63 K N 1.816 122.140 120.400 -0.126 0.000 2.077 63 K HA -0.273 4.047 4.320 0.001 0.000 0.213 63 K C 2.034 178.612 176.600 -0.038 0.000 1.051 63 K CA 1.912 58.199 56.287 -0.001 0.000 0.929 63 K CB 0.010 32.671 32.500 0.268 0.000 0.715 63 K HN 0.198 nan 8.250 nan 0.000 0.451 64 K N 0.188 120.591 120.400 0.004 0.000 2.057 64 K HA -0.171 4.149 4.320 0.001 0.000 0.207 64 K C 2.129 178.714 176.600 -0.024 0.000 1.049 64 K CA 1.735 58.029 56.287 0.012 0.000 0.931 64 K CB -0.054 32.468 32.500 0.037 0.000 0.714 64 K HN 0.345 nan 8.250 nan 0.000 0.440 65 Q N 0.490 120.257 119.800 -0.055 0.000 2.436 65 Q HA -0.049 4.292 4.340 0.001 0.000 0.209 65 Q C 0.968 176.902 176.000 -0.110 0.000 0.965 65 Q CA 0.909 56.682 55.803 -0.051 0.000 0.910 65 Q CB 0.231 28.957 28.738 -0.018 0.000 0.980 65 Q HN 0.241 nan 8.270 nan 0.000 0.491 66 V N -2.182 117.615 119.914 -0.196 0.000 2.804 66 V HA 0.350 4.470 4.120 0.001 0.000 0.360 66 V C -0.275 175.735 176.094 -0.139 0.000 1.282 66 V CA -0.785 61.363 62.300 -0.253 0.000 1.274 66 V CB -0.084 31.416 31.823 -0.539 0.000 1.415 66 V HN 0.047 nan 8.190 nan 0.000 0.610 67 R N 1.228 121.692 120.500 -0.061 0.000 2.389 67 R HA 0.535 4.875 4.340 0.001 0.000 0.295 67 R C 1.439 177.735 176.300 -0.007 0.000 1.075 67 R CA 0.448 56.546 56.100 -0.004 0.000 1.005 67 R CB 0.954 31.262 30.300 0.014 0.000 0.987 67 R HN 0.861 nan 8.270 nan 0.000 0.452 68 G N 1.310 110.119 108.800 0.015 0.000 2.189 68 G HA2 -0.275 3.686 3.960 0.001 0.000 0.267 68 G HA3 -0.275 3.686 3.960 0.001 0.000 0.267 68 G C 0.068 174.964 174.900 -0.008 0.000 0.975 68 G CA 0.230 45.335 45.100 0.009 0.000 0.644 68 G HN 0.444 nan 8.290 nan 0.000 0.537 69 V N 2.396 122.294 119.914 -0.026 0.000 2.715 69 V HA 0.680 4.800 4.120 0.001 0.000 0.310 69 V C -1.623 174.452 176.094 -0.032 0.000 1.054 69 V CA -1.400 60.861 62.300 -0.064 0.000 0.928 69 V CB 2.249 33.991 31.823 -0.135 0.000 1.007 69 V HN 0.191 nan 8.190 nan 0.000 0.437 70 P HA 0.159 nan 4.420 nan 0.000 0.276 70 P C -0.951 176.344 177.300 -0.008 0.000 1.244 70 P CA -0.564 62.567 63.100 0.052 0.000 0.801 70 P CB 0.701 32.401 31.700 0.001 0.000 1.006 71 W N 1.790 122.991 121.300 -0.165 0.000 1.303 71 W HA 0.154 4.814 4.660 0.000 0.000 0.478 71 W C -0.068 176.258 176.519 -0.323 0.000 0.604 71 W CA 0.062 57.289 57.345 -0.197 0.000 2.319 71 W CB -1.212 28.286 29.460 0.065 0.000 1.443 71 W HN 0.135 nan 8.180 nan 0.000 0.249 72 N N 1.239 119.639 118.700 -0.501 0.000 2.342 72 N HA 0.485 5.225 4.740 0.001 0.000 0.293 72 N C -0.825 174.219 175.510 -0.776 0.000 1.026 72 N CA -0.470 52.348 53.050 -0.387 0.000 0.857 72 N CB 1.493 39.844 38.487 -0.228 0.000 1.256 72 N HN -0.162 nan 8.380 nan 0.000 0.484 73 F N -0.560 119.303 119.950 -0.145 0.000 2.782 73 F HA 0.664 5.191 4.527 0.001 0.000 0.366 73 F C 0.679 176.289 175.800 -0.318 0.000 1.171 73 F CA -0.765 57.088 58.000 -0.245 0.000 1.064 73 F CB 0.959 39.885 39.000 -0.124 0.000 1.449 73 F HN 0.251 nan 8.300 nan 0.000 0.520 74 T N -1.789 112.642 114.554 -0.205 0.000 2.952 74 T HA 0.526 4.877 4.350 0.001 0.000 0.305 74 T C -1.400 173.323 174.700 0.038 0.000 1.064 74 T CA -0.509 61.464 62.100 -0.212 0.000 1.008 74 T CB 1.327 69.850 68.868 -0.574 0.000 1.078 74 T HN 0.471 nan 8.240 nan 0.000 0.459 75 F N 2.971 122.934 119.950 0.022 0.000 2.420 75 F HA 0.661 5.188 4.527 0.000 0.000 0.352 75 F C -0.062 175.816 175.800 0.130 0.000 1.108 75 F CA 0.105 58.138 58.000 0.054 0.000 1.162 75 F CB 0.504 39.470 39.000 -0.056 0.000 1.118 75 F HN 0.800 nan 8.300 nan 0.000 0.510 76 N N 2.407 120.864 118.700 -0.404 0.000 2.902 76 N HA 0.539 5.279 4.740 0.001 0.000 0.268 76 N C -1.787 173.526 175.510 -0.328 0.000 1.450 76 N CA -0.728 52.238 53.050 -0.140 0.000 0.819 76 N CB 1.840 40.422 38.487 0.157 0.000 1.540 76 N HN 0.238 nan 8.380 nan 0.000 0.545 77 V N 1.300 121.091 119.914 -0.204 0.000 2.439 77 V HA 0.282 4.402 4.120 0.001 0.000 0.282 77 V C 1.011 176.928 176.094 -0.295 0.000 1.039 77 V CA -0.081 61.997 62.300 -0.370 0.000 0.913 77 V CB 1.497 32.910 31.823 -0.683 0.000 0.983 77 V HN 0.674 nan 8.190 nan 0.000 0.460 78 K N 3.474 123.554 120.400 -0.534 0.000 2.190 78 K HA 0.252 4.573 4.320 0.001 0.000 0.202 78 K C -0.135 175.889 176.600 -0.961 0.000 1.045 78 K CA 0.522 56.193 56.287 -1.027 0.000 0.976 78 K CB 0.302 31.717 32.500 -1.809 0.000 0.849 78 K HN 0.512 nan 8.250 nan 0.000 0.468 79 F N 1.056 120.697 119.950 -0.514 0.000 2.402 79 F HA 0.301 4.828 4.527 0.001 0.000 0.355 79 F C -0.795 175.016 175.800 0.018 0.000 1.123 79 F CA -1.102 56.679 58.000 -0.365 0.000 1.021 79 F CB 0.947 39.170 39.000 -1.294 0.000 1.160 79 F HN -0.100 nan 8.300 nan 0.000 0.451 80 Y N 4.542 125.011 120.300 0.281 0.000 2.404 80 Y HA 0.262 4.812 4.550 0.000 0.000 0.344 80 Y C -1.922 174.181 175.900 0.338 0.000 0.995 80 Y CA -2.978 55.209 58.100 0.145 0.000 1.201 80 Y CB 0.177 38.485 38.460 -0.252 0.000 1.151 80 Y HN 0.336 nan 8.280 nan 0.000 0.517 81 P HA 0.039 nan 4.420 nan 0.000 0.268 81 P C -2.373 175.156 177.300 0.381 0.000 1.204 81 P CA -1.236 62.085 63.100 0.368 0.000 0.768 81 P CB 1.534 33.186 31.700 -0.080 0.000 0.842 82 P HA -0.114 nan 4.420 nan 0.000 0.215 82 P C 0.287 177.654 177.300 0.112 0.000 1.157 82 P CA 1.714 64.932 63.100 0.197 0.000 0.863 82 P CB 0.120 31.891 31.700 0.118 0.000 0.787 83 D N -1.472 118.981 120.400 0.088 0.000 2.458 83 D HA 0.117 4.757 4.640 0.001 0.000 0.258 83 D C -1.624 174.682 176.300 0.010 0.000 1.134 83 D CA -2.592 51.425 54.000 0.030 0.000 0.915 83 D CB 0.505 41.321 40.800 0.026 0.000 1.028 83 D HN 0.013 nan 8.370 nan 0.000 0.508 84 P HA -0.200 nan 4.420 nan 0.000 0.218 84 P C 1.176 178.463 177.300 -0.023 0.000 1.146 84 P CA 0.738 63.840 63.100 0.004 0.000 0.813 84 P CB 0.304 32.055 31.700 0.085 0.000 0.778 85 A N 0.113 122.926 122.820 -0.011 0.000 1.940 85 A HA -0.225 4.096 4.320 0.001 0.000 0.219 85 A C 2.341 179.918 177.584 -0.012 0.000 1.176 85 A CA 1.719 53.750 52.037 -0.011 0.000 0.631 85 A CB -1.405 17.590 19.000 -0.008 0.000 0.814 85 A HN 0.115 nan 8.150 nan 0.000 0.446 86 Q N -0.403 119.388 119.800 -0.015 0.000 2.500 86 Q HA 0.105 4.445 4.340 0.001 0.000 0.213 86 Q C 0.237 176.227 176.000 -0.017 0.000 0.974 86 Q CA 0.267 56.069 55.803 -0.001 0.000 0.918 86 Q CB -0.694 28.057 28.738 0.022 0.000 0.980 86 Q HN 0.685 nan 8.270 nan 0.000 0.505 87 L N 0.324 121.506 121.223 -0.069 0.000 2.453 87 L HA 0.000 4.341 4.340 0.001 0.000 0.272 87 L C 1.317 178.199 176.870 0.019 0.000 1.182 87 L CA 0.022 54.820 54.840 -0.069 0.000 0.858 87 L CB 0.684 42.681 42.059 -0.104 0.000 1.120 87 L HN 0.093 nan 8.230 nan 0.000 0.474 88 T N 0.987 115.585 114.554 0.073 0.000 2.929 88 T HA -0.064 4.286 4.350 0.001 0.000 0.271 88 T C 0.442 175.171 174.700 0.049 0.000 1.085 88 T CA 1.191 63.333 62.100 0.071 0.000 1.125 88 T CB -0.136 68.788 68.868 0.094 0.000 0.874 88 T HN 0.594 nan 8.240 nan 0.000 0.494 89 E N -0.282 119.948 120.200 0.050 0.000 2.446 89 E HA 0.287 4.638 4.350 0.001 0.000 0.276 89 E C -0.360 176.258 176.600 0.029 0.000 0.969 89 E CA -0.735 55.687 56.400 0.038 0.000 0.800 89 E CB 1.518 31.247 29.700 0.049 0.000 1.341 89 E HN -0.141 nan 8.360 nan 0.000 0.460 90 D N 0.097 120.504 120.400 0.012 0.000 2.216 90 D HA -0.019 4.621 4.640 0.001 0.000 0.208 90 D C 1.714 178.018 176.300 0.006 0.000 0.960 90 D CA 0.767 54.767 54.000 -0.000 0.000 0.861 90 D CB 0.099 40.883 40.800 -0.027 0.000 0.985 90 D HN 0.305 nan 8.370 nan 0.000 0.493 91 I N 0.415 120.983 120.570 -0.003 0.000 2.361 91 I HA -0.172 3.999 4.170 0.001 0.000 0.251 91 I C 2.091 178.257 176.117 0.081 0.000 1.133 91 I CA 1.071 62.353 61.300 -0.029 0.000 1.413 91 I CB -1.592 36.415 38.000 0.012 0.000 1.073 91 I HN -0.157 nan 8.210 nan 0.000 0.424 92 T N 1.166 115.802 114.554 0.136 0.000 2.652 92 T HA -0.162 4.188 4.350 0.001 0.000 0.267 92 T C 2.016 176.799 174.700 0.138 0.000 1.039 92 T CA 1.809 64.023 62.100 0.190 0.000 1.153 92 T CB -0.316 68.638 68.868 0.144 0.000 0.863 92 T HN 0.380 nan 8.240 nan 0.000 0.428 93 R N -0.280 120.263 120.500 0.071 0.000 2.115 93 R HA -0.048 4.293 4.340 0.001 0.000 0.230 93 R C 2.329 178.631 176.300 0.004 0.000 1.111 93 R CA 1.118 57.241 56.100 0.038 0.000 0.976 93 R CB -0.461 29.851 30.300 0.019 0.000 0.870 93 R HN 0.493 nan 8.270 nan 0.000 0.445 94 Y N 0.499 120.712 120.300 -0.145 0.000 2.145 94 Y HA -0.255 4.295 4.550 0.000 0.000 0.286 94 Y C 1.671 177.447 175.900 -0.207 0.000 1.145 94 Y CA 1.352 59.304 58.100 -0.245 0.000 1.148 94 Y CB -0.447 37.783 38.460 -0.383 0.000 0.981 94 Y HN -0.009 nan 8.280 nan 0.000 0.507 95 Y N -0.571 119.676 120.300 -0.088 0.000 2.263 95 Y HA -0.214 4.336 4.550 0.000 0.000 0.292 95 Y C 2.610 178.450 175.900 -0.100 0.000 1.130 95 Y CA 0.904 58.931 58.100 -0.121 0.000 1.179 95 Y CB -0.239 38.281 38.460 0.099 0.000 0.998 95 Y HN 0.167 nan 8.280 nan 0.000 0.532 96 L N -0.959 120.319 121.223 0.091 0.000 2.079 96 L HA -0.298 4.042 4.340 0.001 0.000 0.210 96 L C 2.028 178.897 176.870 -0.003 0.000 1.081 96 L CA 1.251 56.119 54.840 0.046 0.000 0.752 96 L CB -0.364 41.740 42.059 0.076 0.000 0.896 96 L HN 0.439 nan 8.230 nan 0.000 0.433 97 C N -0.771 118.441 119.300 -0.147 0.000 2.486 97 C HA -0.100 4.360 4.460 0.001 0.000 0.279 97 C C 2.632 177.436 174.990 -0.310 0.000 1.302 97 C CA 0.003 58.808 59.018 -0.356 0.000 1.720 97 C CB -0.654 26.730 27.740 -0.593 0.000 2.030 97 C HN 0.469 nan 8.230 nan 0.000 0.490 98 L N 0.862 121.902 121.223 -0.305 0.000 2.079 98 L HA -0.224 4.117 4.340 0.001 0.000 0.210 98 L C 2.746 179.597 176.870 -0.032 0.000 1.081 98 L CA 1.752 56.471 54.840 -0.202 0.000 0.752 98 L CB -0.632 41.296 42.059 -0.218 0.000 0.896 98 L HN 0.426 nan 8.230 nan 0.000 0.433 99 Q N 0.405 120.214 119.800 0.016 0.000 1.994 99 Q HA -0.158 4.182 4.340 0.001 0.000 0.198 99 Q C 2.183 178.264 176.000 0.136 0.000 0.976 99 Q CA 1.562 57.410 55.803 0.076 0.000 0.828 99 Q CB -0.326 28.428 28.738 0.028 0.000 0.894 99 Q HN 0.401 nan 8.270 nan 0.000 0.432 100 L N 0.105 121.440 121.223 0.185 0.000 2.079 100 L HA -0.202 4.138 4.340 0.001 0.000 0.210 100 L C 2.574 179.594 176.870 0.249 0.000 1.081 100 L CA 1.580 56.592 54.840 0.287 0.000 0.752 100 L CB -0.365 41.960 42.059 0.444 0.000 0.896 100 L HN 0.205 nan 8.230 nan 0.000 0.433 101 R N -0.688 119.916 120.500 0.173 0.000 2.096 101 R HA -0.205 4.135 4.340 0.001 0.000 0.235 101 R C 2.305 178.681 176.300 0.126 0.000 1.127 101 R CA 1.217 57.418 56.100 0.169 0.000 0.968 101 R CB -0.246 30.096 30.300 0.070 0.000 0.861 101 R HN 0.260 nan 8.270 nan 0.000 0.440 102 Q N 0.787 120.649 119.800 0.104 0.000 2.119 102 Q HA -0.144 4.197 4.340 0.001 0.000 0.201 102 Q C 1.282 177.336 176.000 0.089 0.000 0.972 102 Q CA 1.654 57.513 55.803 0.094 0.000 0.847 102 Q CB 0.040 28.837 28.738 0.099 0.000 0.903 102 Q HN 0.227 nan 8.270 nan 0.000 0.433 103 D N -0.271 120.192 120.400 0.105 0.000 2.084 103 D HA -0.144 4.496 4.640 0.001 0.000 0.194 103 D C 1.907 178.241 176.300 0.057 0.000 0.990 103 D CA 1.178 55.221 54.000 0.072 0.000 0.826 103 D CB -0.254 40.597 40.800 0.084 0.000 0.971 103 D HN 0.304 nan 8.370 nan 0.000 0.453 104 I N 0.857 121.479 120.570 0.088 0.000 2.091 104 I HA -0.282 3.889 4.170 0.001 0.000 0.239 104 I C 2.454 178.601 176.117 0.050 0.000 1.061 104 I CA 0.933 62.275 61.300 0.070 0.000 1.317 104 I CB -0.287 37.775 38.000 0.103 0.000 1.031 104 I HN -0.112 nan 8.210 nan 0.000 0.401 105 V N 0.889 120.839 119.914 0.060 0.000 2.688 105 V HA -0.297 3.823 4.120 0.001 0.000 0.256 105 V C 2.417 178.530 176.094 0.033 0.000 1.084 105 V CA 1.747 64.075 62.300 0.046 0.000 1.103 105 V CB -1.166 30.689 31.823 0.054 0.000 0.688 105 V HN 0.507 nan 8.190 nan 0.000 0.480 106 A N -0.319 122.519 122.820 0.030 0.000 1.823 106 A HA 0.314 4.634 4.320 0.001 0.000 0.214 106 A C 2.103 179.689 177.584 0.004 0.000 1.225 106 A CA 1.890 53.936 52.037 0.015 0.000 0.604 106 A CB -0.623 18.380 19.000 0.006 0.000 0.878 106 A HN 0.823 nan 8.150 nan 0.000 0.450 107 G N -2.637 106.160 108.800 -0.004 0.000 4.080 107 G HA2 -0.035 3.925 3.960 0.001 0.000 0.219 107 G HA3 -0.035 3.925 3.960 0.001 0.000 0.219 107 G C 1.041 175.927 174.900 -0.023 0.000 0.843 107 G CA 0.624 45.718 45.100 -0.010 0.000 0.856 107 G HN 0.319 nan 8.290 nan 0.000 0.616 108 R N -0.408 120.071 120.500 -0.035 0.000 2.127 108 R HA 0.147 4.487 4.340 0.001 0.000 0.238 108 R C 0.383 176.651 176.300 -0.053 0.000 1.134 108 R CA 0.933 56.995 56.100 -0.063 0.000 0.975 108 R CB -0.091 30.166 30.300 -0.071 0.000 0.865 108 R HN 0.281 nan 8.270 nan 0.000 0.447 109 L N 2.255 123.468 121.223 -0.016 0.000 2.353 109 L HA 0.455 4.795 4.340 0.001 0.000 0.270 109 L C -2.493 174.381 176.870 0.008 0.000 1.003 109 L CA -1.990 52.850 54.840 0.001 0.000 0.862 109 L CB 2.071 44.152 42.059 0.037 0.000 1.221 109 L HN -0.013 nan 8.230 nan 0.000 0.430 110 P HA 0.555 nan 4.420 nan 0.000 0.296 110 P C -1.323 175.979 177.300 0.003 0.000 1.310 110 P CA -0.412 62.692 63.100 0.006 0.000 0.900 110 P CB 2.298 34.004 31.700 0.010 0.000 1.111 111 C N -0.902 118.397 119.300 -0.002 0.000 3.295 111 C HA 0.712 5.172 4.460 0.001 0.000 0.341 111 C C 0.149 175.140 174.990 0.002 0.000 1.418 111 C CA -0.838 58.174 59.018 -0.010 0.000 1.240 111 C CB 1.054 28.773 27.740 -0.036 0.000 1.562 111 C HN 0.652 nan 8.230 nan 0.000 0.457 112 S N 0.113 115.816 115.700 0.005 0.000 2.564 112 S HA 0.339 4.809 4.470 0.001 0.000 0.278 112 S C 0.437 175.074 174.600 0.061 0.000 1.333 112 S CA -0.054 58.172 58.200 0.043 0.000 1.048 112 S CB 0.163 63.385 63.200 0.036 0.000 0.900 112 S HN 1.346 nan 8.310 nan 0.000 0.505 113 F N 2.662 122.596 119.950 -0.026 0.000 2.176 113 F HA -0.225 4.302 4.527 0.001 0.000 0.301 113 F C 2.243 178.022 175.800 -0.036 0.000 1.071 113 F CA 1.800 59.785 58.000 -0.026 0.000 1.289 113 F CB -0.734 38.253 39.000 -0.021 0.000 1.028 113 F HN 0.819 nan 8.300 nan 0.000 0.494 114 A N 0.042 122.947 122.820 0.140 0.000 1.835 114 A HA -0.220 4.100 4.320 0.001 0.000 0.215 114 A C 2.283 179.813 177.584 -0.090 0.000 1.199 114 A CA 2.740 54.806 52.037 0.048 0.000 0.615 114 A CB -1.568 17.464 19.000 0.054 0.000 0.838 114 A HN 0.491 nan 8.150 nan 0.000 0.444 115 T N -0.847 113.653 114.554 -0.090 0.000 2.708 115 T HA -0.130 4.220 4.350 0.001 0.000 0.266 115 T C 1.657 176.239 174.700 -0.197 0.000 1.037 115 T CA 1.357 63.372 62.100 -0.142 0.000 1.146 115 T CB -0.672 68.126 68.868 -0.116 0.000 0.865 115 T HN 0.256 nan 8.240 nan 0.000 0.435 116 L N 0.671 121.781 121.223 -0.189 0.000 2.721 116 L HA 0.270 4.610 4.340 0.001 0.000 0.241 116 L C 1.961 178.648 176.870 -0.304 0.000 1.168 116 L CA 0.768 55.480 54.840 -0.213 0.000 0.866 116 L CB -0.528 41.424 42.059 -0.179 0.000 0.996 116 L HN 0.409 nan 8.230 nan 0.000 0.451 117 A N -1.701 120.924 122.820 -0.325 0.000 1.964 117 A HA 0.156 4.476 4.320 0.001 0.000 0.198 117 A C 1.801 179.245 177.584 -0.234 0.000 1.599 117 A CA 0.250 52.088 52.037 -0.331 0.000 0.968 117 A CB -0.431 18.326 19.000 -0.406 0.000 1.029 117 A HN 0.275 nan 8.150 nan 0.000 0.508 118 L N 0.544 121.623 121.223 -0.239 0.000 1.933 118 L HA -0.210 4.131 4.340 0.001 0.000 0.220 118 L C 2.451 179.067 176.870 -0.423 0.000 1.078 118 L CA 2.140 56.797 54.840 -0.305 0.000 0.773 118 L CB -0.586 41.312 42.059 -0.269 0.000 0.890 118 L HN 0.465 nan 8.230 nan 0.000 0.434 119 L N -0.119 120.872 121.223 -0.387 0.000 2.064 119 L HA -0.263 4.077 4.340 0.001 0.000 0.216 119 L C 2.569 179.407 176.870 -0.053 0.000 1.077 119 L CA 1.593 56.207 54.840 -0.377 0.000 0.766 119 L CB -1.455 40.205 42.059 -0.664 0.000 0.890 119 L HN 0.539 nan 8.230 nan 0.000 0.435 120 G N -0.472 108.275 108.800 -0.088 0.000 2.448 120 G HA2 -0.270 3.690 3.960 0.001 0.000 0.219 120 G HA3 -0.270 3.690 3.960 0.001 0.000 0.219 120 G C 1.764 176.646 174.900 -0.030 0.000 1.127 120 G CA 1.021 46.110 45.100 -0.018 0.000 0.766 120 G HN 0.553 nan 8.290 nan 0.000 0.552 121 S N -0.232 115.427 115.700 -0.068 0.000 2.357 121 S HA -0.090 4.380 4.470 0.001 0.000 0.221 121 S C 2.103 176.751 174.600 0.081 0.000 1.031 121 S CA 0.992 59.213 58.200 0.035 0.000 0.982 121 S CB -0.855 62.443 63.200 0.164 0.000 0.853 121 S HN 0.545 nan 8.310 nan 0.000 0.458 122 Y N 2.167 122.476 120.300 0.016 0.000 2.274 122 Y HA -0.120 4.430 4.550 0.001 0.000 0.290 122 Y C 3.133 179.052 175.900 0.032 0.000 1.145 122 Y CA 0.942 59.035 58.100 -0.012 0.000 1.203 122 Y CB -0.753 37.773 38.460 0.111 0.000 0.984 122 Y HN 0.316 nan 8.280 nan 0.000 0.533 123 T N 0.413 115.114 114.554 0.244 0.000 2.737 123 T HA -0.178 4.172 4.350 0.001 0.000 0.265 123 T C 1.706 176.353 174.700 -0.089 0.000 1.038 123 T CA 1.294 63.445 62.100 0.086 0.000 1.144 123 T CB -0.381 68.559 68.868 0.121 0.000 0.866 123 T HN 0.114 nan 8.240 nan 0.000 0.434 124 I N 0.954 121.408 120.570 -0.194 0.000 2.493 124 I HA -0.090 4.080 4.170 0.001 0.000 0.254 124 I C 2.562 178.464 176.117 -0.359 0.000 1.160 124 I CA 1.054 62.085 61.300 -0.448 0.000 1.445 124 I CB -0.349 37.322 38.000 -0.549 0.000 1.086 124 I HN 0.136 nan 8.210 nan 0.000 0.433 125 Q N 0.101 119.828 119.800 -0.123 0.000 1.965 125 Q HA -0.146 4.194 4.340 0.001 0.000 0.200 125 Q C 2.566 178.580 176.000 0.023 0.000 0.981 125 Q CA 2.174 58.008 55.803 0.051 0.000 0.834 125 Q CB -0.542 28.267 28.738 0.119 0.000 0.900 125 Q HN 0.604 nan 8.270 nan 0.000 0.426 126 S N 0.742 116.446 115.700 0.007 0.000 2.383 126 S HA -0.147 4.324 4.470 0.001 0.000 0.229 126 S C 1.666 176.278 174.600 0.020 0.000 1.030 126 S CA 1.102 59.310 58.200 0.012 0.000 1.002 126 S CB -0.190 63.022 63.200 0.020 0.000 0.829 126 S HN 0.254 nan 8.310 nan 0.000 0.467 127 E N 1.247 121.438 120.200 -0.016 0.000 2.076 127 E HA 0.138 4.488 4.350 0.001 0.000 0.190 127 E C 2.048 178.654 176.600 0.010 0.000 0.979 127 E CA 0.852 57.260 56.400 0.013 0.000 0.807 127 E CB -0.199 29.468 29.700 -0.055 0.000 0.761 127 E HN 0.564 nan 8.360 nan 0.000 0.454 128 L N -0.860 120.326 121.223 -0.061 0.000 2.609 128 L HA 0.228 4.569 4.340 0.001 0.000 0.230 128 L C 1.141 178.066 176.870 0.090 0.000 1.087 128 L CA 0.301 55.154 54.840 0.023 0.000 0.874 128 L CB 0.241 42.299 42.059 -0.002 0.000 1.114 128 L HN 0.130 nan 8.230 nan 0.000 0.488 129 G N 0.425 109.288 108.800 0.106 0.000 2.660 129 G HA2 -0.207 3.753 3.960 0.001 0.000 0.215 129 G HA3 -0.207 3.753 3.960 0.001 0.000 0.215 129 G C -0.832 174.211 174.900 0.238 0.000 1.345 129 G CA -0.742 44.434 45.100 0.127 0.000 0.877 129 G HN 0.085 nan 8.290 nan 0.000 0.549 130 D N -0.518 119.978 120.400 0.160 0.000 2.449 130 D HA 0.236 4.876 4.640 0.001 0.000 0.236 130 D C 1.230 177.597 176.300 0.112 0.000 1.149 130 D CA 0.436 54.525 54.000 0.147 0.000 0.878 130 D CB 0.357 41.203 40.800 0.076 0.000 1.198 130 D HN 0.495 nan 8.370 nan 0.000 0.446 131 Y N 2.340 122.539 120.300 -0.169 0.000 1.925 131 Y HA -0.317 4.234 4.550 0.000 0.000 0.228 131 Y C 0.717 176.541 175.900 -0.127 0.000 1.066 131 Y CA 2.318 60.248 58.100 -0.283 0.000 1.030 131 Y CB -0.327 37.900 38.460 -0.390 0.000 0.921 131 Y HN 0.629 nan 8.280 nan 0.000 0.510 132 D N -0.510 119.501 120.400 -0.649 0.000 9.054 132 D HA -0.155 4.485 4.640 0.001 0.000 0.288 132 D C -2.806 172.988 176.300 -0.843 0.000 2.510 132 D CA 0.303 53.953 54.000 -0.582 0.000 2.292 132 D CB -0.131 40.508 40.800 -0.269 0.000 0.976 132 D HN 0.209 nan 8.370 nan 0.000 0.698 133 P HA 0.112 nan 4.420 nan 0.000 0.256 133 P C 0.047 177.334 177.300 -0.020 0.000 1.688 133 P CA 0.556 63.481 63.100 -0.292 0.000 1.162 133 P CB -0.215 31.428 31.700 -0.094 0.000 1.870 134 E N 0.799 120.850 120.200 -0.248 0.000 2.566 134 E HA 0.048 4.398 4.350 0.001 0.000 0.193 134 E C 0.090 176.305 176.600 -0.641 0.000 0.945 134 E CA -0.209 55.856 56.400 -0.559 0.000 1.449 134 E CB -0.273 29.252 29.700 -0.292 0.000 1.654 134 E HN 0.014 nan 8.360 nan 0.000 0.844 135 L N 3.255 124.190 121.223 -0.480 0.000 3.064 135 L HA 0.351 4.691 4.340 0.001 0.000 0.233 135 L C 0.015 176.617 176.870 -0.447 0.000 1.333 135 L CA -0.300 54.240 54.840 -0.500 0.000 1.140 135 L CB -1.471 40.157 42.059 -0.718 0.000 1.519 135 L HN 0.181 nan 8.230 nan 0.000 0.493 136 H N -0.112 118.854 119.070 -0.174 0.000 3.031 136 H HA 0.178 4.734 4.556 0.001 0.000 0.381 136 H C 1.328 176.706 175.328 0.084 0.000 1.434 136 H CA 0.373 56.393 56.048 -0.047 0.000 1.428 136 H CB 0.423 30.186 29.762 0.003 0.000 1.395 136 H HN 0.506 nan 8.280 nan 0.000 0.590 137 G N -1.051 107.897 108.800 0.248 0.000 2.774 137 G HA2 -0.269 3.691 3.960 0.001 0.000 0.279 137 G HA3 -0.269 3.691 3.960 0.001 0.000 0.279 137 G C -0.113 174.972 174.900 0.308 0.000 1.372 137 G CA -0.086 45.149 45.100 0.225 0.000 0.913 137 G HN 0.562 nan 8.290 nan 0.000 0.562 138 V N 2.209 122.274 119.914 0.251 0.000 2.615 138 V HA 0.359 4.479 4.120 0.001 0.000 0.308 138 V C 0.759 176.981 176.094 0.214 0.000 1.257 138 V CA 1.041 63.493 62.300 0.254 0.000 1.454 138 V CB -0.037 31.877 31.823 0.151 0.000 1.537 138 V HN 0.964 nan 8.190 nan 0.000 0.566 139 D N 0.182 120.756 120.400 0.289 0.000 1.979 139 D HA -0.126 4.514 4.640 0.001 0.000 0.399 139 D C 1.688 178.057 176.300 0.114 0.000 1.016 139 D CA 0.461 54.555 54.000 0.157 0.000 0.928 139 D CB -0.320 40.569 40.800 0.148 0.000 1.739 139 D HN 0.351 nan 8.370 nan 0.000 0.537 140 Y N 2.616 123.009 120.300 0.155 0.000 2.309 140 Y HA -0.253 4.297 4.550 0.000 0.000 0.276 140 Y C 1.651 177.682 175.900 0.217 0.000 1.267 140 Y CA 1.423 59.626 58.100 0.171 0.000 1.218 140 Y CB -1.460 37.102 38.460 0.171 0.000 0.951 140 Y HN -0.040 nan 8.280 nan 0.000 0.548 141 V N 1.728 121.354 119.914 -0.481 0.000 3.602 141 V HA -0.096 4.024 4.120 0.001 0.000 0.289 141 V C 2.075 178.197 176.094 0.048 0.000 1.265 141 V CA 1.014 63.172 62.300 -0.235 0.000 1.202 141 V CB -1.203 30.356 31.823 -0.440 0.000 1.012 141 V HN 0.736 nan 8.190 nan 0.000 0.431 142 S N -0.767 114.974 115.700 0.068 0.000 2.607 142 S HA -0.069 4.401 4.470 0.001 0.000 0.224 142 S C 0.952 175.587 174.600 0.059 0.000 0.969 142 S CA 0.843 59.082 58.200 0.065 0.000 0.927 142 S CB -0.130 63.108 63.200 0.063 0.000 0.772 142 S HN 0.580 nan 8.310 nan 0.000 0.533 143 D N -0.073 120.369 120.400 0.071 0.000 2.469 143 D HA 0.287 4.928 4.640 0.001 0.000 0.213 143 D C -0.987 175.169 176.300 -0.240 0.000 1.135 143 D CA -0.125 53.815 54.000 -0.101 0.000 0.834 143 D CB 0.096 40.779 40.800 -0.196 0.000 1.009 143 D HN 0.401 nan 8.370 nan 0.000 0.507 144 F N 1.576 121.519 119.950 -0.013 0.000 2.308 144 F HA 0.324 4.851 4.527 0.001 0.000 0.370 144 F C 0.411 176.205 175.800 -0.010 0.000 1.100 144 F CA -1.086 56.909 58.000 -0.008 0.000 1.108 144 F CB 0.773 39.761 39.000 -0.019 0.000 1.293 144 F HN -0.512 nan 8.300 nan 0.000 0.478 145 K N 4.426 124.890 120.400 0.107 0.000 2.382 145 K HA 0.177 4.497 4.320 0.001 0.000 0.286 145 K C 0.355 177.015 176.600 0.101 0.000 1.062 145 K CA 0.365 56.699 56.287 0.078 0.000 1.000 145 K CB 0.180 32.707 32.500 0.046 0.000 0.954 145 K HN 0.677 nan 8.250 nan 0.000 0.470 146 L N 1.264 122.532 121.223 0.076 0.000 2.766 146 L HA 0.431 4.771 4.340 0.001 0.000 0.242 146 L C 0.267 177.151 176.870 0.024 0.000 1.136 146 L CA -0.480 54.398 54.840 0.063 0.000 0.933 146 L CB 0.272 42.347 42.059 0.028 0.000 1.241 146 L HN 0.640 nan 8.230 nan 0.000 0.522 147 A N -0.190 122.643 122.820 0.022 0.000 2.608 147 A HA 0.578 4.899 4.320 0.001 0.000 0.292 147 A C -2.283 175.313 177.584 0.021 0.000 1.066 147 A CA -0.654 51.388 52.037 0.008 0.000 0.676 147 A CB 0.828 19.814 19.000 -0.024 0.000 1.277 147 A HN -0.165 nan 8.150 nan 0.000 0.413 148 P HA -0.136 nan 4.420 nan 0.000 0.220 148 P C 0.543 177.858 177.300 0.024 0.000 1.148 148 P CA 1.698 64.812 63.100 0.022 0.000 0.803 148 P CB 0.141 31.853 31.700 0.019 0.000 0.782 149 N N -0.523 118.194 118.700 0.029 0.000 2.517 149 N HA -0.033 4.707 4.740 0.001 0.000 0.202 149 N C 0.306 175.839 175.510 0.038 0.000 1.042 149 N CA 0.162 53.234 53.050 0.036 0.000 0.952 149 N CB -0.873 37.645 38.487 0.051 0.000 1.211 149 N HN 0.023 nan 8.380 nan 0.000 0.458 150 Q N 1.115 120.939 119.800 0.039 0.000 2.588 150 Q HA -0.115 4.225 4.340 0.001 0.000 0.234 150 Q C -1.084 174.948 176.000 0.053 0.000 1.382 150 Q CA 0.774 56.599 55.803 0.036 0.000 0.700 150 Q CB -1.049 27.706 28.738 0.028 0.000 0.808 150 Q HN 0.762 nan 8.270 nan 0.000 0.310 151 T N -0.996 113.606 114.554 0.081 0.000 2.893 151 T HA 0.501 4.852 4.350 0.001 0.000 0.293 151 T C 0.757 175.516 174.700 0.099 0.000 1.027 151 T CA -1.068 61.085 62.100 0.088 0.000 0.988 151 T CB 1.741 70.674 68.868 0.108 0.000 1.043 151 T HN 0.250 nan 8.240 nan 0.000 0.461 152 K N 1.427 121.871 120.400 0.073 0.000 2.117 152 K HA -0.225 4.095 4.320 0.001 0.000 0.215 152 K C 2.003 178.666 176.600 0.104 0.000 1.053 152 K CA 2.259 58.588 56.287 0.070 0.000 0.935 152 K CB -0.502 32.031 32.500 0.054 0.000 0.719 152 K HN 0.845 nan 8.250 nan 0.000 0.460 153 E N -0.150 120.129 120.200 0.132 0.000 2.147 153 E HA -0.226 4.125 4.350 0.001 0.000 0.199 153 E C 1.887 178.743 176.600 0.427 0.000 1.005 153 E CA 1.019 57.534 56.400 0.191 0.000 0.810 153 E CB -0.168 29.585 29.700 0.088 0.000 0.736 153 E HN 0.226 nan 8.360 nan 0.000 0.460 154 L N 1.079 122.535 121.223 0.388 0.000 2.049 154 L HA -0.145 4.195 4.340 0.001 0.000 0.203 154 L C 2.116 178.979 176.870 -0.012 0.000 1.074 154 L CA 1.513 56.409 54.840 0.093 0.000 0.749 154 L CB -0.365 41.660 42.059 -0.056 0.000 0.907 154 L HN 0.143 nan 8.230 nan 0.000 0.439 155 E N -0.170 120.041 120.200 0.018 0.000 2.086 155 E HA -0.267 4.083 4.350 0.001 0.000 0.200 155 E C 1.834 178.423 176.600 -0.017 0.000 1.012 155 E CA 1.512 57.900 56.400 -0.019 0.000 0.812 155 E CB -0.041 29.657 29.700 -0.004 0.000 0.743 155 E HN 0.538 nan 8.360 nan 0.000 0.453 156 E N 1.118 121.339 120.200 0.035 0.000 2.000 156 E HA -0.218 4.132 4.350 0.001 0.000 0.199 156 E C 1.964 178.582 176.600 0.030 0.000 1.011 156 E CA 1.076 57.501 56.400 0.041 0.000 0.836 156 E CB -0.539 29.200 29.700 0.065 0.000 0.778 156 E HN 0.000 nan 8.360 nan 0.000 0.462 157 K N 1.102 121.540 120.400 0.063 0.000 2.207 157 K HA -0.167 4.153 4.320 0.001 0.000 0.208 157 K C 1.984 178.572 176.600 -0.020 0.000 1.046 157 K CA 1.170 57.482 56.287 0.042 0.000 0.929 157 K CB -0.483 32.083 32.500 0.110 0.000 0.720 157 K HN 0.038 nan 8.250 nan 0.000 0.463 158 V N 0.243 120.130 119.914 -0.045 0.000 2.273 158 V HA -0.228 3.892 4.120 0.001 0.000 0.242 158 V C 2.318 178.423 176.094 0.018 0.000 1.035 158 V CA 2.043 64.315 62.300 -0.047 0.000 1.013 158 V CB -0.446 31.322 31.823 -0.092 0.000 0.652 158 V HN 0.307 nan 8.190 nan 0.000 0.452 159 M N -0.143 119.460 119.600 0.004 0.000 2.073 159 M HA -0.285 4.196 4.480 0.001 0.000 0.258 159 M C 2.319 178.662 176.300 0.073 0.000 1.070 159 M CA 2.380 57.741 55.300 0.102 0.000 1.103 159 M CB -0.775 31.872 32.600 0.078 0.000 1.321 159 M HN 0.436 nan 8.290 nan 0.000 0.405 160 E N 0.862 121.062 120.200 0.000 0.000 2.086 160 E HA -0.231 4.119 4.350 0.001 0.000 0.200 160 E C 2.005 178.531 176.600 -0.123 0.000 1.012 160 E CA 1.371 57.731 56.400 -0.067 0.000 0.812 160 E CB -0.105 29.570 29.700 -0.042 0.000 0.743 160 E HN 0.477 nan 8.360 nan 0.000 0.453 161 L N -0.112 121.056 121.223 -0.092 0.000 2.093 161 L HA -0.179 4.161 4.340 0.001 0.000 0.208 161 L C 2.680 179.357 176.870 -0.322 0.000 1.085 161 L CA 1.298 56.018 54.840 -0.200 0.000 0.755 161 L CB -0.399 41.613 42.059 -0.078 0.000 0.904 161 L HN 0.311 nan 8.230 nan 0.000 0.435 162 H N 0.877 119.909 119.070 -0.063 0.000 2.319 162 H HA -0.209 4.347 4.556 0.000 0.000 0.299 162 H C 2.068 177.405 175.328 0.014 0.000 1.092 162 H CA 1.826 57.983 56.048 0.182 0.000 1.302 162 H CB 0.000 29.906 29.762 0.239 0.000 1.373 162 H HN 0.121 nan 8.280 nan 0.000 0.497 163 K N -0.135 120.073 120.400 -0.319 0.000 2.281 163 K HA -0.107 4.213 4.320 0.001 0.000 0.203 163 K C 2.075 178.475 176.600 -0.333 0.000 1.046 163 K CA 1.321 57.295 56.287 -0.521 0.000 0.938 163 K CB -0.064 32.012 32.500 -0.707 0.000 0.737 163 K HN 0.445 nan 8.250 nan 0.000 0.458 164 S N -0.265 115.195 115.700 -0.401 0.000 2.603 164 S HA -0.033 4.437 4.470 0.001 0.000 0.220 164 S C 0.081 174.531 174.600 -0.251 0.000 0.967 164 S CA -0.372 57.617 58.200 -0.350 0.000 0.920 164 S CB -0.184 62.760 63.200 -0.427 0.000 0.773 164 S HN 0.190 nan 8.310 nan 0.000 0.529 165 Y N 1.916 122.227 120.300 0.019 0.000 2.417 165 Y HA 0.626 5.177 4.550 0.001 0.000 0.336 165 Y C 0.504 176.434 175.900 0.051 0.000 0.961 165 Y CA -1.246 56.899 58.100 0.075 0.000 1.215 165 Y CB 0.772 39.336 38.460 0.173 0.000 1.120 165 Y HN -0.052 nan 8.280 nan 0.000 0.499 166 R N 1.681 122.294 120.500 0.188 0.000 2.621 166 R HA 0.306 4.646 4.340 0.001 0.000 0.292 166 R C -0.122 176.239 176.300 0.101 0.000 0.969 166 R CA -1.040 55.131 56.100 0.119 0.000 0.887 166 R CB 1.811 32.156 30.300 0.074 0.000 1.180 166 R HN 0.697 nan 8.270 nan 0.000 0.450 167 S N 2.070 117.819 115.700 0.080 0.000 3.667 167 S HA -0.203 4.268 4.470 0.001 0.000 0.405 167 S C -0.420 174.213 174.600 0.055 0.000 0.913 167 S CA 0.709 58.942 58.200 0.056 0.000 1.288 167 S CB -0.771 62.454 63.200 0.042 0.000 0.905 167 S HN 0.622 nan 8.310 nan 0.000 0.550 168 M N 3.831 123.467 119.600 0.060 0.000 2.151 168 M HA 0.421 4.901 4.480 0.001 0.000 0.290 168 M C 0.257 176.564 176.300 0.011 0.000 0.965 168 M CA -0.283 55.034 55.300 0.029 0.000 0.930 168 M CB 1.742 34.361 32.600 0.031 0.000 1.560 168 M HN 0.535 nan 8.290 nan 0.000 0.438 169 T N 2.489 117.035 114.554 -0.012 0.000 2.898 169 T HA 0.334 4.684 4.350 0.001 0.000 0.301 169 T C -2.233 172.445 174.700 -0.035 0.000 1.049 169 T CA -1.278 60.811 62.100 -0.020 0.000 1.095 169 T CB 0.401 69.253 68.868 -0.027 0.000 0.976 169 T HN 0.469 nan 8.240 nan 0.000 0.539 170 P HA -0.123 nan 4.420 nan 0.000 0.217 170 P C 1.531 178.802 177.300 -0.048 0.000 1.148 170 P CA 1.455 64.534 63.100 -0.034 0.000 0.834 170 P CB -0.229 31.445 31.700 -0.043 0.000 0.783 171 A N -1.100 121.687 122.820 -0.055 0.000 2.067 171 A HA -0.198 4.123 4.320 0.001 0.000 0.219 171 A C 2.161 179.701 177.584 -0.074 0.000 1.158 171 A CA 1.331 53.335 52.037 -0.055 0.000 0.661 171 A CB -0.887 18.083 19.000 -0.049 0.000 0.801 171 A HN 0.216 nan 8.150 nan 0.000 0.452 172 Q N -0.831 118.914 119.800 -0.093 0.000 2.089 172 Q HA 0.113 4.453 4.340 0.001 0.000 0.195 172 Q C 2.501 178.357 176.000 -0.240 0.000 0.963 172 Q CA 0.925 56.645 55.803 -0.137 0.000 0.834 172 Q CB -0.331 28.338 28.738 -0.115 0.000 0.906 172 Q HN 0.613 nan 8.270 nan 0.000 0.452 173 A N 1.748 124.428 122.820 -0.234 0.000 1.869 173 A HA -0.319 4.001 4.320 0.001 0.000 0.218 173 A C 1.592 179.015 177.584 -0.268 0.000 1.203 173 A CA 2.273 54.111 52.037 -0.332 0.000 0.638 173 A CB -0.948 17.985 19.000 -0.112 0.000 0.831 173 A HN 0.303 nan 8.150 nan 0.000 0.450 174 D N -0.381 119.945 120.400 -0.123 0.000 2.106 174 D HA -0.168 4.472 4.640 0.001 0.000 0.191 174 D C 1.841 178.114 176.300 -0.044 0.000 0.997 174 D CA 1.216 55.171 54.000 -0.076 0.000 0.834 174 D CB -0.434 40.334 40.800 -0.054 0.000 0.956 174 D HN 0.271 nan 8.370 nan 0.000 0.448 175 L N 0.805 121.977 121.223 -0.085 0.000 2.131 175 L HA -0.149 4.191 4.340 0.001 0.000 0.210 175 L C 1.804 178.623 176.870 -0.086 0.000 1.092 175 L CA 1.784 56.586 54.840 -0.064 0.000 0.759 175 L CB -0.359 41.657 42.059 -0.071 0.000 0.903 175 L HN 0.001 nan 8.230 nan 0.000 0.435 176 E N -0.625 119.432 120.200 -0.239 0.000 2.051 176 E HA -0.193 4.157 4.350 0.001 0.000 0.189 176 E C 1.935 178.501 176.600 -0.056 0.000 0.979 176 E CA 0.723 56.941 56.400 -0.304 0.000 0.803 176 E CB -0.504 28.684 29.700 -0.854 0.000 0.761 176 E HN 0.423 nan 8.360 nan 0.000 0.451 177 F N 2.004 121.840 119.950 -0.189 0.000 2.063 177 F HA -0.278 4.249 4.527 0.000 0.000 0.298 177 F C 2.131 177.983 175.800 0.086 0.000 1.109 177 F CA 1.564 59.672 58.000 0.179 0.000 1.212 177 F CB -0.560 38.517 39.000 0.129 0.000 0.973 177 F HN -0.053 nan 8.300 nan 0.000 0.480 178 L N -0.040 121.459 121.223 0.460 0.000 1.970 178 L HA -0.248 4.092 4.340 0.001 0.000 0.212 178 L C 2.576 179.489 176.870 0.073 0.000 1.071 178 L CA 1.710 56.724 54.840 0.290 0.000 0.751 178 L CB -1.055 41.111 42.059 0.178 0.000 0.889 178 L HN 0.103 nan 8.230 nan 0.000 0.432 179 E N 0.315 120.533 120.200 0.031 0.000 2.208 179 E HA -0.244 4.107 4.350 0.001 0.000 0.202 179 E C 1.883 178.454 176.600 -0.048 0.000 1.014 179 E CA 1.323 57.710 56.400 -0.022 0.000 0.819 179 E CB -0.472 29.221 29.700 -0.011 0.000 0.735 179 E HN 0.561 nan 8.360 nan 0.000 0.469 180 N N 0.169 118.850 118.700 -0.031 0.000 2.148 180 N HA -0.037 4.703 4.740 0.001 0.000 0.186 180 N C 1.857 177.287 175.510 -0.132 0.000 1.031 180 N CA 1.201 54.206 53.050 -0.075 0.000 0.848 180 N CB -0.291 38.149 38.487 -0.078 0.000 1.005 180 N HN 0.121 nan 8.380 nan 0.000 0.427 181 A N 2.292 125.022 122.820 -0.150 0.000 1.978 181 A HA -0.191 4.129 4.320 0.001 0.000 0.220 181 A C 2.133 179.543 177.584 -0.289 0.000 1.170 181 A CA 1.517 53.489 52.037 -0.108 0.000 0.636 181 A CB -0.549 18.495 19.000 0.073 0.000 0.810 181 A HN 0.368 nan 8.150 nan 0.000 0.448 182 K N 0.277 120.413 120.400 -0.441 0.000 2.089 182 K HA -0.239 4.081 4.320 0.001 0.000 0.210 182 K C 1.485 177.768 176.600 -0.527 0.000 1.048 182 K CA 2.073 57.882 56.287 -0.797 0.000 0.926 182 K CB -0.242 32.021 32.500 -0.395 0.000 0.714 182 K HN 0.419 nan 8.250 nan 0.000 0.448 183 K N 0.648 120.890 120.400 -0.263 0.000 2.459 183 K HA 0.158 4.478 4.320 0.001 0.000 0.193 183 K C 0.251 176.797 176.600 -0.091 0.000 1.030 183 K CA 0.023 56.222 56.287 -0.146 0.000 1.026 183 K CB 0.103 32.545 32.500 -0.097 0.000 0.809 183 K HN 0.150 nan 8.250 nan 0.000 0.504 184 L N 2.221 123.396 121.223 -0.079 0.000 2.380 184 L HA 0.097 4.437 4.340 0.001 0.000 0.273 184 L C 0.596 177.484 176.870 0.031 0.000 1.138 184 L CA -0.537 54.294 54.840 -0.016 0.000 0.832 184 L CB 0.900 42.961 42.059 0.003 0.000 1.124 184 L HN 0.124 nan 8.230 nan 0.000 0.454 185 S N 4.325 120.040 115.700 0.025 0.000 2.564 185 S HA 0.332 4.802 4.470 0.001 0.000 0.278 185 S C 0.693 175.331 174.600 0.062 0.000 1.333 185 S CA -0.499 57.729 58.200 0.046 0.000 1.048 185 S CB 1.320 64.539 63.200 0.031 0.000 0.900 185 S HN 0.800 nan 8.310 nan 0.000 0.505 186 M N -0.886 118.751 119.600 0.061 0.000 3.072 186 M HA -0.166 4.315 4.480 0.001 0.000 0.227 186 M C -0.320 175.948 176.300 -0.053 0.000 0.542 186 M CA 0.477 55.778 55.300 0.002 0.000 0.870 186 M CB -2.425 30.183 32.600 0.013 0.000 3.092 186 M HN 0.983 nan 8.290 nan 0.000 0.307 187 Y N 2.424 122.649 120.300 -0.126 0.000 2.537 187 Y HA 0.448 4.998 4.550 0.000 0.000 0.339 187 Y C 1.320 177.023 175.900 -0.329 0.000 1.066 187 Y CA 1.639 59.632 58.100 -0.179 0.000 1.357 187 Y CB 0.436 38.850 38.460 -0.076 0.000 1.175 187 Y HN 0.489 nan 8.280 nan 0.000 0.525 188 G N 4.036 112.057 108.800 -1.298 0.000 2.179 188 G HA2 -0.243 3.717 3.960 0.001 0.000 0.257 188 G HA3 -0.243 3.717 3.960 0.001 0.000 0.257 188 G C -0.674 173.815 174.900 -0.683 0.000 1.010 188 G CA 0.242 44.304 45.100 -1.730 0.000 0.736 188 G HN 0.753 nan 8.290 nan 0.000 0.513 189 V N 1.016 120.640 119.914 -0.484 0.000 2.333 189 V HA 0.422 4.542 4.120 0.001 0.000 0.274 189 V C 0.088 176.004 176.094 -0.296 0.000 1.028 189 V CA -0.653 61.472 62.300 -0.292 0.000 0.851 189 V CB 1.630 33.314 31.823 -0.232 0.000 1.000 189 V HN 0.389 nan 8.190 nan 0.000 0.456 190 D N 5.067 125.315 120.400 -0.253 0.000 2.308 190 D HA 0.390 5.031 4.640 0.001 0.000 0.251 190 D C -0.498 175.508 176.300 -0.489 0.000 1.127 190 D CA 0.081 53.896 54.000 -0.309 0.000 0.876 190 D CB 0.925 41.626 40.800 -0.165 0.000 1.176 190 D HN 0.360 nan 8.370 nan 0.000 0.446 191 L N 4.092 124.962 121.223 -0.589 0.000 2.325 191 L HA 0.432 4.773 4.340 0.001 0.000 0.278 191 L C -0.289 176.102 176.870 -0.797 0.000 1.023 191 L CA -0.884 53.595 54.840 -0.602 0.000 0.811 191 L CB 1.695 43.510 42.059 -0.407 0.000 1.249 191 L HN 0.397 nan 8.230 nan 0.000 0.431 192 H N 2.255 121.182 119.070 -0.237 0.000 2.744 192 H HA 0.297 4.853 4.556 0.000 0.000 0.339 192 H C -0.828 174.392 175.328 -0.180 0.000 1.004 192 H CA -0.847 55.073 56.048 -0.214 0.000 1.257 192 H CB 1.837 31.446 29.762 -0.254 0.000 1.552 192 H HN 0.433 nan 8.280 nan 0.000 0.522 193 K N 1.759 122.139 120.400 -0.033 0.000 2.451 193 K HA 0.441 4.761 4.320 0.001 0.000 0.280 193 K C 0.072 176.663 176.600 -0.014 0.000 1.020 193 K CA 0.116 56.384 56.287 -0.031 0.000 1.008 193 K CB 0.752 33.236 32.500 -0.026 0.000 0.917 193 K HN 0.693 nan 8.250 nan 0.000 0.478 194 A N 3.183 126.008 122.820 0.008 0.000 3.005 194 A HA 0.768 5.088 4.320 0.001 0.000 0.282 194 A C -1.329 176.314 177.584 0.098 0.000 1.218 194 A CA -0.522 51.545 52.037 0.049 0.000 0.703 194 A CB 1.273 20.301 19.000 0.046 0.000 1.387 194 A HN 0.541 nan 8.150 nan 0.000 0.592 195 K N -0.717 119.786 120.400 0.171 0.000 2.598 195 K HA 0.483 4.804 4.320 0.001 0.000 0.271 195 K C -2.214 174.524 176.600 0.230 0.000 0.947 195 K CA -0.301 56.085 56.287 0.165 0.000 0.854 195 K CB 2.172 34.735 32.500 0.106 0.000 1.401 195 K HN 0.825 nan 8.250 nan 0.000 0.415 196 D N 1.082 121.584 120.400 0.169 0.000 2.299 196 D HA 0.355 4.996 4.640 0.001 0.000 0.243 196 D C -0.541 175.763 176.300 0.008 0.000 0.982 196 D CA -0.628 53.411 54.000 0.066 0.000 0.924 196 D CB 1.018 41.858 40.800 0.067 0.000 1.238 196 D HN 0.448 nan 8.370 nan 0.000 0.484 197 L N 2.889 124.075 121.223 -0.061 0.000 2.827 197 L HA 0.089 4.430 4.340 0.001 0.000 0.280 197 L C 0.586 177.453 176.870 -0.005 0.000 1.122 197 L CA 0.813 55.640 54.840 -0.022 0.000 1.044 197 L CB -0.624 41.410 42.059 -0.041 0.000 1.402 197 L HN 0.745 nan 8.230 nan 0.000 0.467 198 E N 1.950 122.159 120.200 0.015 0.000 4.547 198 E HA -0.067 4.283 4.350 0.001 0.000 0.389 198 E C 0.809 177.427 176.600 0.030 0.000 0.565 198 E CA 0.279 56.691 56.400 0.019 0.000 1.574 198 E CB -0.877 28.832 29.700 0.016 0.000 1.965 198 E HN 0.845 nan 8.360 nan 0.000 0.280 199 G N 0.589 109.411 108.800 0.038 0.000 2.203 199 G HA2 -0.329 3.631 3.960 0.001 0.000 0.263 199 G HA3 -0.329 3.631 3.960 0.001 0.000 0.263 199 G C 0.299 175.232 174.900 0.055 0.000 1.012 199 G CA 0.358 45.486 45.100 0.046 0.000 0.749 199 G HN 0.582 nan 8.290 nan 0.000 0.512 200 V N 0.925 120.876 119.914 0.062 0.000 2.399 200 V HA 0.155 4.276 4.120 0.001 0.000 0.245 200 V C 0.918 177.072 176.094 0.101 0.000 1.089 200 V CA 0.144 62.490 62.300 0.077 0.000 1.196 200 V CB 0.196 32.072 31.823 0.087 0.000 1.221 200 V HN 0.483 nan 8.190 nan 0.000 0.482 201 D N 4.849 125.297 120.400 0.080 0.000 2.389 201 D HA 0.341 4.981 4.640 0.001 0.000 0.263 201 D C -0.060 176.294 176.300 0.090 0.000 1.255 201 D CA 0.054 54.100 54.000 0.078 0.000 0.914 201 D CB 0.348 41.181 40.800 0.055 0.000 1.116 201 D HN 0.502 nan 8.370 nan 0.000 0.502 202 I N 0.904 121.538 120.570 0.107 0.000 3.617 202 I HA 0.601 4.772 4.170 0.001 0.000 0.302 202 I C -1.037 175.124 176.117 0.074 0.000 1.193 202 I CA -1.066 60.301 61.300 0.112 0.000 1.095 202 I CB 0.730 38.830 38.000 0.166 0.000 1.333 202 I HN 0.205 nan 8.210 nan 0.000 0.454 203 I N 1.871 122.480 120.570 0.065 0.000 2.548 203 I HA 0.423 4.593 4.170 0.001 0.000 0.287 203 I C -1.307 174.734 176.117 -0.126 0.000 1.103 203 I CA -0.364 60.915 61.300 -0.035 0.000 1.049 203 I CB 1.912 39.877 38.000 -0.060 0.000 1.232 203 I HN 0.376 nan 8.210 nan 0.000 0.429 204 L N 5.200 126.311 121.223 -0.187 0.000 2.334 204 L HA 0.706 5.046 4.340 0.001 0.000 0.277 204 L C 0.536 177.229 176.870 -0.294 0.000 1.075 204 L CA -0.348 54.338 54.840 -0.258 0.000 0.804 204 L CB 1.461 43.322 42.059 -0.330 0.000 1.174 204 L HN 0.679 nan 8.230 nan 0.000 0.438 205 G N 2.131 110.747 108.800 -0.307 0.000 2.590 205 G HA2 0.604 4.564 3.960 0.001 0.000 0.310 205 G HA3 0.604 4.564 3.960 0.001 0.000 0.310 205 G C -1.212 173.563 174.900 -0.208 0.000 1.347 205 G CA -0.323 44.577 45.100 -0.334 0.000 0.963 205 G HN 0.304 nan 8.290 nan 0.000 0.494 206 V N 0.998 120.798 119.914 -0.189 0.000 2.513 206 V HA 0.762 4.882 4.120 0.001 0.000 0.299 206 V C 0.541 176.515 176.094 -0.200 0.000 1.035 206 V CA -0.584 61.627 62.300 -0.149 0.000 0.889 206 V CB 0.385 32.111 31.823 -0.161 0.000 0.988 206 V HN 1.360 nan 8.190 nan 0.000 0.440 207 C N 1.942 121.202 119.300 -0.066 0.000 3.253 207 C HA 0.485 4.946 4.460 0.001 0.000 0.361 207 C C 1.807 177.033 174.990 0.393 0.000 1.498 207 C CA 0.184 59.270 59.018 0.113 0.000 1.163 207 C CB 0.846 28.575 27.740 -0.019 0.000 1.687 207 C HN 0.917 nan 8.230 nan 0.000 0.430 208 S N 1.725 117.481 115.700 0.092 0.000 2.383 208 S HA -0.106 4.364 4.470 0.001 0.000 0.227 208 S C 1.575 176.199 174.600 0.039 0.000 1.026 208 S CA 2.006 60.032 58.200 -0.290 0.000 0.981 208 S CB -1.009 61.555 63.200 -1.060 0.000 0.818 208 S HN 1.076 nan 8.310 nan 0.000 0.472 209 S N 1.782 117.446 115.700 -0.060 0.000 2.368 209 S HA 0.275 4.745 4.470 0.001 0.000 0.226 209 S C 1.451 175.861 174.600 -0.315 0.000 1.044 209 S CA 1.264 59.398 58.200 -0.111 0.000 1.062 209 S CB -1.044 62.097 63.200 -0.098 0.000 0.931 209 S HN 1.061 nan 8.310 nan 0.000 0.440 210 G N -0.159 108.277 108.800 -0.607 0.000 2.579 210 G HA2 0.294 4.255 3.960 0.001 0.000 0.080 210 G HA3 0.294 4.255 3.960 0.001 0.000 0.080 210 G C -1.850 172.440 174.900 -1.017 0.000 1.040 210 G CA -0.562 43.677 45.100 -1.435 0.000 1.118 210 G HN 0.319 nan 8.290 nan 0.000 0.485 211 L N 1.558 122.421 121.223 -0.600 0.000 2.341 211 L HA 0.741 5.081 4.340 0.001 0.000 0.278 211 L C -0.707 176.154 176.870 -0.015 0.000 1.005 211 L CA -0.880 53.825 54.840 -0.226 0.000 0.818 211 L CB 1.352 43.370 42.059 -0.068 0.000 1.259 211 L HN 0.472 nan 8.230 nan 0.000 0.418 212 L N 5.027 126.225 121.223 -0.042 0.000 2.331 212 L HA 0.640 4.980 4.340 0.001 0.000 0.275 212 L C -0.640 176.279 176.870 0.081 0.000 1.022 212 L CA -1.021 53.853 54.840 0.056 0.000 0.812 212 L CB 1.940 44.061 42.059 0.102 0.000 1.257 212 L HN 0.271 nan 8.230 nan 0.000 0.435 213 V N 1.883 121.939 119.914 0.238 0.000 2.459 213 V HA 0.489 4.609 4.120 0.001 0.000 0.295 213 V C -0.676 175.707 176.094 0.482 0.000 1.029 213 V CA -0.513 61.943 62.300 0.260 0.000 0.874 213 V CB 1.508 33.512 31.823 0.301 0.000 0.985 213 V HN 0.539 nan 8.190 nan 0.000 0.438 214 Y N 2.144 122.454 120.300 0.017 0.000 2.693 214 Y HA 0.736 5.286 4.550 0.000 0.000 0.331 214 Y C 0.089 176.006 175.900 0.028 0.000 1.092 214 Y CA -1.346 56.759 58.100 0.008 0.000 1.131 214 Y CB 2.442 40.891 38.460 -0.019 0.000 1.318 214 Y HN 0.463 nan 8.280 nan 0.000 0.510 215 K N 1.431 121.923 120.400 0.154 0.000 2.579 215 K HA 0.108 4.428 4.320 0.001 0.000 0.283 215 K C -1.419 175.209 176.600 0.048 0.000 1.069 215 K CA -0.163 56.179 56.287 0.093 0.000 0.977 215 K CB 0.554 33.096 32.500 0.071 0.000 1.334 215 K HN 0.903 nan 8.250 nan 0.000 0.462 216 D N 1.178 121.611 120.400 0.055 0.000 4.173 216 D HA -0.218 4.422 4.640 0.001 0.000 0.206 216 D C 0.057 176.377 176.300 0.034 0.000 1.143 216 D CA 1.503 55.522 54.000 0.032 0.000 2.351 216 D CB -0.504 40.303 40.800 0.011 0.000 1.180 216 D HN 0.585 nan 8.370 nan 0.000 0.409 217 K N -0.604 119.792 120.400 -0.005 0.000 2.652 217 K HA 0.438 4.759 4.320 0.001 0.000 0.276 217 K C -0.965 175.510 176.600 -0.208 0.000 0.934 217 K CA -0.778 55.474 56.287 -0.058 0.000 0.719 217 K CB 0.898 33.371 32.500 -0.046 0.000 1.387 217 K HN 0.229 nan 8.250 nan 0.000 0.338 218 L N 1.120 122.153 121.223 -0.318 0.000 2.826 218 L HA -0.208 4.132 4.340 0.001 0.000 0.520 218 L C -0.026 176.529 176.870 -0.525 0.000 1.002 218 L CA 0.756 55.388 54.840 -0.347 0.000 1.275 218 L CB -1.083 40.869 42.059 -0.178 0.000 1.319 218 L HN 0.675 nan 8.230 nan 0.000 0.648 219 R N 4.457 124.593 120.500 -0.606 0.000 2.435 219 R HA 0.161 4.501 4.340 0.001 0.000 0.325 219 R C 1.454 177.644 176.300 -0.184 0.000 1.149 219 R CA -0.287 55.515 56.100 -0.497 0.000 0.995 219 R CB 0.326 30.460 30.300 -0.277 0.000 1.008 219 R HN 0.531 nan 8.270 nan 0.000 0.470 220 I N 0.943 121.456 120.570 -0.095 0.000 2.039 220 I HA -0.319 3.851 4.170 0.001 0.000 0.233 220 I C 1.358 177.466 176.117 -0.014 0.000 1.040 220 I CA 1.522 62.812 61.300 -0.016 0.000 1.308 220 I CB -0.222 37.815 38.000 0.062 0.000 1.035 220 I HN 0.557 nan 8.210 nan 0.000 0.392 221 N N 0.127 118.843 118.700 0.026 0.000 2.653 221 N HA 0.446 5.186 4.740 0.001 0.000 0.294 221 N C -1.028 174.421 175.510 -0.102 0.000 1.305 221 N CA -0.530 52.474 53.050 -0.076 0.000 0.827 221 N CB 2.206 40.643 38.487 -0.084 0.000 1.415 221 N HN 0.050 nan 8.380 nan 0.000 0.546 222 R N 1.486 121.794 120.500 -0.320 0.000 2.603 222 R HA 0.207 4.547 4.340 0.001 0.000 0.280 222 R C -1.714 174.338 176.300 -0.414 0.000 1.185 222 R CA -0.354 55.605 56.100 -0.235 0.000 1.039 222 R CB 0.023 30.245 30.300 -0.130 0.000 1.247 222 R HN 0.383 nan 8.270 nan 0.000 0.413 223 F N 5.627 125.522 119.950 -0.091 0.000 2.350 223 F HA 0.393 4.920 4.527 0.000 0.000 0.365 223 F C -1.804 173.855 175.800 -0.235 0.000 1.122 223 F CA -2.382 55.561 58.000 -0.095 0.000 1.139 223 F CB 1.225 40.208 39.000 -0.028 0.000 1.220 223 F HN 0.265 nan 8.300 nan 0.000 0.499 224 P HA -0.039 nan 4.420 nan 0.000 0.266 224 P C 0.461 177.776 177.300 0.025 0.000 1.195 224 P CA 0.138 63.189 63.100 -0.082 0.000 0.768 224 P CB 0.612 32.318 31.700 0.009 0.000 0.838 225 W N 3.967 125.392 121.300 0.207 0.000 2.311 225 W HA -0.118 4.542 4.660 0.000 0.000 0.326 225 W C -1.036 175.623 176.519 0.234 0.000 1.239 225 W CA 0.606 58.105 57.345 0.256 0.000 1.258 225 W CB -2.184 27.397 29.460 0.202 0.000 1.165 225 W HN 0.359 nan 8.180 nan 0.000 0.466 226 P HA -0.054 nan 4.420 nan 0.000 0.268 226 P C -0.053 177.401 177.300 0.256 0.000 1.208 226 P CA 1.197 64.457 63.100 0.268 0.000 0.777 226 P CB 0.591 32.397 31.700 0.176 0.000 0.875 227 K N -0.911 119.629 120.400 0.233 0.000 3.425 227 K HA -0.073 4.248 4.320 0.001 0.000 0.288 227 K C -1.443 175.309 176.600 0.253 0.000 1.373 227 K CA 0.214 56.624 56.287 0.205 0.000 0.901 227 K CB -1.442 31.159 32.500 0.169 0.000 1.490 227 K HN 0.200 nan 8.250 nan 0.000 0.484 228 V N 2.029 122.133 119.914 0.316 0.000 2.569 228 V HA 0.369 4.489 4.120 0.001 0.000 0.301 228 V C 0.070 176.317 176.094 0.255 0.000 1.044 228 V CA -0.881 61.610 62.300 0.318 0.000 0.874 228 V CB 1.705 33.816 31.823 0.479 0.000 1.002 228 V HN 0.142 nan 8.190 nan 0.000 0.424 229 L N 3.570 124.883 121.223 0.150 0.000 3.298 229 L HA 0.493 4.833 4.340 0.001 0.000 0.296 229 L C -0.038 176.857 176.870 0.042 0.000 1.237 229 L CA 0.158 55.054 54.840 0.092 0.000 1.038 229 L CB 0.436 42.557 42.059 0.103 0.000 1.423 229 L HN 0.667 nan 8.230 nan 0.000 0.605 230 K N 1.153 121.579 120.400 0.044 0.000 2.610 230 K HA 0.489 4.809 4.320 0.001 0.000 0.274 230 K C -1.557 175.088 176.600 0.075 0.000 1.049 230 K CA 0.064 56.383 56.287 0.053 0.000 0.945 230 K CB 0.997 33.527 32.500 0.050 0.000 1.313 230 K HN -0.014 nan 8.250 nan 0.000 0.463 231 I N 3.208 123.860 120.570 0.137 0.000 2.433 231 I HA 0.613 4.783 4.170 0.001 0.000 0.292 231 I C -0.133 176.222 176.117 0.397 0.000 1.001 231 I CA -0.653 60.771 61.300 0.206 0.000 1.119 231 I CB 1.967 40.138 38.000 0.286 0.000 1.289 231 I HN 0.782 nan 8.210 nan 0.000 0.438 232 S N 4.939 120.778 115.700 0.231 0.000 2.672 232 S HA 0.791 5.261 4.470 0.001 0.000 0.271 232 S C -1.378 173.297 174.600 0.125 0.000 1.171 232 S CA -0.744 57.531 58.200 0.125 0.000 0.817 232 S CB 2.306 65.542 63.200 0.061 0.000 1.150 232 S HN 0.689 nan 8.310 nan 0.000 0.478 233 Y N -1.254 118.919 120.300 -0.212 0.000 2.624 233 Y HA 0.866 5.416 4.550 0.000 0.000 0.334 233 Y C -1.665 174.201 175.900 -0.057 0.000 1.155 233 Y CA -1.006 57.025 58.100 -0.115 0.000 1.046 233 Y CB 1.184 39.611 38.460 -0.056 0.000 1.316 233 Y HN 0.858 nan 8.280 nan 0.000 0.457 234 K N 3.187 123.534 120.400 -0.088 0.000 2.553 234 K HA 0.490 4.810 4.320 0.001 0.000 0.250 234 K C -0.255 176.369 176.600 0.041 0.000 0.953 234 K CA -0.514 55.699 56.287 -0.123 0.000 0.800 234 K CB 1.752 34.288 32.500 0.059 0.000 1.243 234 K HN 0.891 nan 8.250 nan 0.000 0.435 235 R N -0.148 120.376 120.500 0.039 0.000 3.750 235 R HA -0.231 4.109 4.340 0.001 0.000 0.495 235 R C 0.859 177.305 176.300 0.244 0.000 0.241 235 R CA 2.042 58.230 56.100 0.148 0.000 1.551 235 R CB -1.952 28.407 30.300 0.100 0.000 0.956 235 R HN 0.838 nan 8.270 nan 0.000 0.584 236 S N 0.016 115.816 115.700 0.167 0.000 2.660 236 S HA 0.274 4.744 4.470 0.001 0.000 0.227 236 S C -0.065 174.573 174.600 0.064 0.000 0.948 236 S CA -0.050 58.228 58.200 0.129 0.000 0.948 236 S CB 0.355 63.612 63.200 0.095 0.000 0.779 236 S HN 0.367 nan 8.310 nan 0.000 0.487 237 S N 2.131 117.830 115.700 -0.002 0.000 2.429 237 S HA 0.559 5.029 4.470 0.001 0.000 0.302 237 S C -0.936 173.280 174.600 -0.641 0.000 1.115 237 S CA -0.599 57.429 58.200 -0.287 0.000 1.095 237 S CB 0.453 63.531 63.200 -0.203 0.000 0.987 237 S HN 0.509 nan 8.310 nan 0.000 0.474 238 F N 4.161 123.726 119.950 -0.642 0.000 2.404 238 F HA 0.677 5.204 4.527 0.000 0.000 0.339 238 F C -1.269 174.188 175.800 -0.572 0.000 1.105 238 F CA -1.339 56.414 58.000 -0.411 0.000 1.087 238 F CB 0.399 39.358 39.000 -0.067 0.000 1.143 238 F HN 0.484 nan 8.300 nan 0.000 0.491 239 F N 8.010 127.637 119.950 -0.539 0.000 2.671 239 F HA 0.438 4.965 4.527 0.000 0.000 0.332 239 F C -0.408 175.090 175.800 -0.503 0.000 1.189 239 F CA -0.978 56.780 58.000 -0.403 0.000 0.988 239 F CB 1.165 40.059 39.000 -0.176 0.000 1.258 239 F HN 0.374 nan 8.300 nan 0.000 0.471 240 I N 1.055 121.471 120.570 -0.257 0.000 2.863 240 I HA 0.795 4.965 4.170 0.001 0.000 0.311 240 I C -0.746 175.339 176.117 -0.055 0.000 1.026 240 I CA -0.790 60.416 61.300 -0.155 0.000 1.077 240 I CB 2.367 40.282 38.000 -0.142 0.000 1.262 240 I HN 0.658 nan 8.210 nan 0.000 0.461 241 K N 2.613 123.018 120.400 0.007 0.000 1.944 241 K HA 0.702 5.022 4.320 0.001 0.000 0.252 241 K C -0.945 175.718 176.600 0.104 0.000 0.834 241 K CA -0.887 55.427 56.287 0.044 0.000 0.691 241 K CB 0.780 33.299 32.500 0.031 0.000 1.738 241 K HN 0.587 nan 8.250 nan 0.000 0.540 242 I N 0.179 120.813 120.570 0.108 0.000 9.046 242 I HA -0.214 3.957 4.170 0.001 0.000 0.126 242 I C -0.976 175.239 176.117 0.163 0.000 1.867 242 I CA 0.332 61.709 61.300 0.130 0.000 2.038 242 I CB -0.544 37.538 38.000 0.137 0.000 3.945 242 I HN 0.714 nan 8.210 nan 0.000 0.169 243 R N 1.707 122.293 120.500 0.143 0.000 2.291 243 R HA -0.195 4.145 4.340 0.001 0.000 0.270 243 R C -1.942 174.449 176.300 0.152 0.000 1.002 243 R CA 0.614 56.797 56.100 0.139 0.000 0.920 243 R CB -1.197 29.180 30.300 0.128 0.000 2.449 243 R HN 0.529 nan 8.270 nan 0.000 0.527 244 P HA -0.034 nan 4.420 nan 0.000 0.223 244 P C 0.877 178.239 177.300 0.104 0.000 1.151 244 P CA 1.678 64.861 63.100 0.139 0.000 0.787 244 P CB 0.407 32.193 31.700 0.143 0.000 0.788 245 G N -1.375 107.482 108.800 0.096 0.000 2.458 245 G HA2 -0.097 3.863 3.960 0.001 0.000 0.066 245 G HA3 -0.097 3.863 3.960 0.001 0.000 0.066 245 G C 0.521 175.455 174.900 0.055 0.000 0.986 245 G CA 0.248 45.388 45.100 0.066 0.000 1.131 245 G HN 0.064 nan 8.290 nan 0.000 0.453 246 E N 1.031 121.259 120.200 0.046 0.000 1.999 246 E HA -0.027 4.323 4.350 0.001 0.000 0.194 246 E C 1.541 178.148 176.600 0.012 0.000 0.995 246 E CA 1.481 57.898 56.400 0.028 0.000 0.825 246 E CB -0.488 29.228 29.700 0.026 0.000 0.777 246 E HN 0.559 nan 8.360 nan 0.000 0.459 247 Q N 2.043 121.857 119.800 0.025 0.000 2.851 247 Q HA -0.128 4.213 4.340 0.001 0.000 0.319 247 Q C -0.358 175.542 176.000 -0.167 0.000 1.225 247 Q CA 0.417 56.191 55.803 -0.048 0.000 1.110 247 Q CB -0.392 28.419 28.738 0.122 0.000 1.128 247 Q HN 0.199 nan 8.270 nan 0.000 0.440 248 E N 2.101 122.183 120.200 -0.198 0.000 2.451 248 E HA -0.079 4.272 4.350 0.001 0.000 0.256 248 E C 0.588 176.995 176.600 -0.321 0.000 1.294 248 E CA 0.352 56.646 56.400 -0.176 0.000 1.005 248 E CB 0.397 30.028 29.700 -0.115 0.000 0.990 248 E HN 0.628 nan 8.360 nan 0.000 0.505 249 Q N -1.316 118.390 119.800 -0.156 0.000 2.858 249 Q HA -0.277 4.063 4.340 0.001 0.000 0.191 249 Q C -0.332 175.690 176.000 0.038 0.000 2.796 249 Q CA 1.831 57.573 55.803 -0.102 0.000 0.359 249 Q CB -1.569 27.055 28.738 -0.189 0.000 0.330 249 Q HN 0.567 nan 8.270 nan 0.000 0.511 250 Y N 2.088 122.404 120.300 0.025 0.000 2.650 250 Y HA 0.285 4.836 4.550 0.001 0.000 0.342 250 Y C 0.560 176.482 175.900 0.036 0.000 1.110 250 Y CA 0.286 58.402 58.100 0.027 0.000 1.438 250 Y CB 0.187 38.663 38.460 0.026 0.000 1.181 250 Y HN 0.040 nan 8.280 nan 0.000 0.526 251 E N 1.949 122.260 120.200 0.184 0.000 2.437 251 E HA 0.234 4.584 4.350 0.001 0.000 0.238 251 E C -0.089 176.570 176.600 0.098 0.000 0.969 251 E CA -0.351 56.124 56.400 0.125 0.000 0.759 251 E CB 1.230 30.987 29.700 0.094 0.000 1.283 251 E HN 0.574 nan 8.360 nan 0.000 0.416 252 S N 1.628 117.390 115.700 0.104 0.000 2.647 252 S HA 0.267 4.738 4.470 0.001 0.000 0.251 252 S C 0.094 174.728 174.600 0.056 0.000 1.320 252 S CA 0.325 58.569 58.200 0.073 0.000 0.968 252 S CB 0.638 63.893 63.200 0.090 0.000 1.005 252 S HN 0.396 nan 8.310 nan 0.000 0.576 253 T N 1.127 115.702 114.554 0.035 0.000 3.705 253 T HA 0.451 4.802 4.350 0.001 0.000 0.342 253 T C -1.385 173.314 174.700 -0.001 0.000 1.043 253 T CA -0.421 61.682 62.100 0.006 0.000 1.071 253 T CB 0.535 69.375 68.868 -0.046 0.000 1.124 253 T HN 0.377 nan 8.240 nan 0.000 0.467 254 I N 1.932 122.504 120.570 0.003 0.000 2.822 254 I HA 0.894 5.064 4.170 0.001 0.000 0.312 254 I C 0.846 176.976 176.117 0.023 0.000 1.011 254 I CA -0.356 60.928 61.300 -0.026 0.000 1.105 254 I CB 1.743 39.720 38.000 -0.038 0.000 1.291 254 I HN 0.785 nan 8.210 nan 0.000 0.474 255 G N 2.209 110.915 108.800 -0.156 0.000 2.742 255 G HA2 0.715 4.675 3.960 0.001 0.000 0.296 255 G HA3 0.715 4.675 3.960 0.001 0.000 0.296 255 G C -1.767 172.863 174.900 -0.450 0.000 1.436 255 G CA -0.375 44.764 45.100 0.065 0.000 0.928 255 G HN 0.194 nan 8.290 nan 0.000 0.520 256 F N -0.299 119.717 119.950 0.111 0.000 2.640 256 F HA 0.753 5.280 4.527 0.000 0.000 0.324 256 F C 0.003 175.823 175.800 0.034 0.000 1.077 256 F CA -1.200 56.864 58.000 0.106 0.000 0.965 256 F CB 2.757 41.845 39.000 0.147 0.000 1.351 256 F HN 0.482 nan 8.300 nan 0.000 0.487 257 K N 1.442 121.968 120.400 0.209 0.000 2.450 257 K HA 0.702 5.023 4.320 0.001 0.000 0.257 257 K C -1.900 174.761 176.600 0.101 0.000 0.953 257 K CA -0.214 56.141 56.287 0.113 0.000 0.844 257 K CB 0.999 33.552 32.500 0.088 0.000 1.103 257 K HN 0.634 nan 8.250 nan 0.000 0.429 258 L N 5.086 126.350 121.223 0.068 0.000 2.439 258 L HA 0.430 4.771 4.340 0.001 0.000 0.259 258 L C -1.489 175.394 176.870 0.022 0.000 1.129 258 L CA -2.372 52.484 54.840 0.026 0.000 0.803 258 L CB 1.185 43.232 42.059 -0.021 0.000 1.161 258 L HN 0.592 nan 8.230 nan 0.000 0.462 259 P HA -0.104 nan 4.420 nan 0.000 0.221 259 P C -0.420 176.878 177.300 -0.004 0.000 1.145 259 P CA 0.867 63.965 63.100 -0.002 0.000 0.795 259 P CB 0.225 31.914 31.700 -0.019 0.000 0.775 260 S N -3.228 112.461 115.700 -0.019 0.000 2.595 260 S HA 0.210 4.680 4.470 0.001 0.000 0.270 260 S C 0.580 175.173 174.600 -0.012 0.000 1.145 260 S CA -0.679 57.507 58.200 -0.023 0.000 0.825 260 S CB -0.060 63.065 63.200 -0.125 0.000 1.107 260 S HN 0.086 nan 8.310 nan 0.000 0.461 261 Y N 1.166 121.502 120.300 0.061 0.000 2.207 261 Y HA 0.074 4.624 4.550 0.000 0.000 0.287 261 Y C 2.411 178.345 175.900 0.057 0.000 1.156 261 Y CA 1.540 59.709 58.100 0.116 0.000 1.182 261 Y CB -0.598 37.952 38.460 0.151 0.000 0.979 261 Y HN 0.750 nan 8.280 nan 0.000 0.521 262 R N 1.123 121.126 120.500 -0.828 0.000 2.097 262 R HA -0.224 4.116 4.340 0.001 0.000 0.236 262 R C 2.516 178.653 176.300 -0.272 0.000 1.135 262 R CA 1.945 57.677 56.100 -0.613 0.000 0.934 262 R CB -0.825 29.096 30.300 -0.631 0.000 0.846 262 R HN 0.535 nan 8.270 nan 0.000 0.431 263 A N -0.033 122.650 122.820 -0.229 0.000 2.024 263 A HA -0.095 4.225 4.320 0.001 0.000 0.220 263 A C 2.113 179.579 177.584 -0.197 0.000 1.164 263 A CA 1.788 53.719 52.037 -0.178 0.000 0.643 263 A CB -0.450 18.472 19.000 -0.131 0.000 0.806 263 A HN 0.584 nan 8.150 nan 0.000 0.451 264 A N -1.060 121.678 122.820 -0.136 0.000 2.095 264 A HA 0.141 4.461 4.320 0.001 0.000 0.212 264 A C 1.993 179.457 177.584 -0.199 0.000 1.162 264 A CA 1.178 53.149 52.037 -0.110 0.000 0.753 264 A CB -0.172 18.871 19.000 0.070 0.000 0.840 264 A HN 0.468 nan 8.150 nan 0.000 0.468 265 K N 0.417 120.635 120.400 -0.304 0.000 2.076 265 K HA -0.076 4.245 4.320 0.001 0.000 0.204 265 K C 2.037 178.571 176.600 -0.111 0.000 1.051 265 K CA 1.362 57.370 56.287 -0.464 0.000 0.949 265 K CB -0.145 32.186 32.500 -0.281 0.000 0.726 265 K HN 0.361 nan 8.250 nan 0.000 0.443 266 K N 0.779 121.089 120.400 -0.151 0.000 2.044 266 K HA -0.198 4.122 4.320 0.001 0.000 0.210 266 K C 2.171 178.618 176.600 -0.255 0.000 1.049 266 K CA 1.554 57.748 56.287 -0.155 0.000 0.927 266 K CB -0.206 32.185 32.500 -0.182 0.000 0.713 266 K HN 0.127 nan 8.250 nan 0.000 0.443 267 L N 0.319 121.287 121.223 -0.425 0.000 2.027 267 L HA -0.105 4.235 4.340 0.001 0.000 0.206 267 L C 2.047 178.712 176.870 -0.342 0.000 1.074 267 L CA 1.889 56.342 54.840 -0.644 0.000 0.745 267 L CB -1.031 40.501 42.059 -0.879 0.000 0.898 267 L HN 0.479 nan 8.230 nan 0.000 0.433 268 W N 1.033 122.177 121.300 -0.261 0.000 2.321 268 W HA -0.275 4.386 4.660 0.001 0.000 0.306 268 W C 2.622 179.159 176.519 0.030 0.000 1.217 268 W CA 2.586 59.969 57.345 0.064 0.000 1.257 268 W CB -0.225 29.221 29.460 -0.025 0.000 1.145 268 W HN 0.159 nan 8.180 nan 0.000 0.509 269 K N -0.288 119.846 120.400 -0.443 0.000 2.025 269 K HA -0.165 4.155 4.320 0.001 0.000 0.207 269 K C 1.887 178.271 176.600 -0.361 0.000 1.049 269 K CA 2.010 57.938 56.287 -0.599 0.000 0.933 269 K CB -0.474 31.896 32.500 -0.217 0.000 0.714 269 K HN 0.082 nan 8.250 nan 0.000 0.438 270 V N 0.843 120.657 119.914 -0.168 0.000 2.233 270 V HA -0.389 3.731 4.120 0.001 0.000 0.247 270 V C 2.456 178.580 176.094 0.051 0.000 1.050 270 V CA 1.939 64.241 62.300 0.003 0.000 1.010 270 V CB -0.653 31.231 31.823 0.102 0.000 0.637 270 V HN 0.505 nan 8.190 nan 0.000 0.444 271 C N -0.367 118.927 119.300 -0.010 0.000 2.376 271 C HA -0.168 4.292 4.460 0.001 0.000 0.275 271 C C 2.768 177.656 174.990 -0.171 0.000 1.200 271 C CA 1.200 60.268 59.018 0.083 0.000 1.756 271 C CB -1.087 26.832 27.740 0.298 0.000 2.050 271 C HN 0.462 nan 8.230 nan 0.000 0.460 272 V N 0.799 120.543 119.914 -0.284 0.000 2.255 272 V HA -0.272 3.848 4.120 0.001 0.000 0.247 272 V C 2.345 178.302 176.094 -0.228 0.000 1.051 272 V CA 2.284 64.394 62.300 -0.317 0.000 1.018 272 V CB -0.900 30.623 31.823 -0.499 0.000 0.641 272 V HN 0.606 nan 8.190 nan 0.000 0.445 273 E N -0.796 119.289 120.200 -0.192 0.000 2.065 273 E HA -0.270 4.080 4.350 0.001 0.000 0.201 273 E C 2.225 178.789 176.600 -0.061 0.000 1.016 273 E CA 1.854 58.195 56.400 -0.098 0.000 0.818 273 E CB -0.306 29.351 29.700 -0.072 0.000 0.749 273 E HN 0.704 nan 8.360 nan 0.000 0.453 274 H N -0.504 118.509 119.070 -0.096 0.000 2.290 274 H HA -0.150 4.406 4.556 0.001 0.000 0.298 274 H C 2.397 177.371 175.328 -0.590 0.000 1.087 274 H CA 1.642 57.623 56.048 -0.113 0.000 1.291 274 H CB -0.389 29.422 29.762 0.083 0.000 1.369 274 H HN 0.345 nan 8.280 nan 0.000 0.492 275 H N 0.982 119.398 119.070 -1.090 0.000 2.431 275 H HA -0.115 4.441 4.556 0.001 0.000 0.297 275 H C 1.388 176.482 175.328 -0.390 0.000 1.115 275 H CA 1.896 57.357 56.048 -0.979 0.000 1.277 275 H CB 0.198 29.569 29.762 -0.653 0.000 1.372 275 H HN 0.281 nan 8.280 nan 0.000 0.516 276 T N 0.219 114.627 114.554 -0.244 0.000 2.814 276 T HA -0.064 4.286 4.350 0.001 0.000 0.254 276 T C 1.773 176.261 174.700 -0.353 0.000 1.037 276 T CA 0.820 62.784 62.100 -0.226 0.000 1.143 276 T CB -0.672 68.096 68.868 -0.167 0.000 0.866 276 T HN 0.235 nan 8.240 nan 0.000 0.431 277 F N 1.432 121.004 119.950 -0.629 0.000 2.026 277 F HA -0.067 4.461 4.527 0.001 0.000 0.296 277 F C 1.502 176.901 175.800 -0.669 0.000 1.133 277 F CA 1.522 58.962 58.000 -0.933 0.000 1.188 277 F CB -0.430 37.486 39.000 -1.807 0.000 0.968 277 F HN 0.124 nan 8.300 nan 0.000 0.476 278 F N 0.411 120.376 119.950 0.025 0.000 2.816 278 F HA 0.069 4.596 4.527 0.000 0.000 0.302 278 F C 1.479 177.258 175.800 -0.035 0.000 1.178 278 F CA -0.200 57.856 58.000 0.095 0.000 1.421 278 F CB -0.676 38.508 39.000 0.308 0.000 1.114 278 F HN -0.162 nan 8.300 nan 0.000 0.573 279 R N 0.000 120.449 120.500 -0.085 0.000 2.786 279 R HA 0.000 4.340 4.340 0.001 0.000 0.208 279 R CA 0.000 56.008 56.100 -0.153 0.000 0.921 279 R CB 0.000 30.162 30.300 -0.230 0.000 0.687 279 R HN 0.000 nan 8.270 nan 0.000 0.535