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 2zz5_1_A DATA FIRST_RESID 9 DATA SEQUENCE MDVMNRLILA MDLMNRDDAL RVTGEVREYI DTVKIGYPLV LSEGMDIIAE DATA SEQUENCE FRKRFGCRII AAFAVADIPE TNEKICRATF KAGADAIIVH GFPGADSVRA DATA SEQUENCE CLNVAEEMGR EVFLLTEMSH PGAEMFIQGA ADEIARMGVD LGVKNYVGPS DATA SEQUENCE TRPERLSRLR EIIGQDSFLI SPGVGAQGGD PGETLRFADA IIVGRSIYLA DATA SEQUENCE DNPAAAAAGI IES VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 M HA 0.000 nan 4.480 nan 0.000 0.227 9 M C 0.000 176.091 176.300 -0.348 0.000 1.140 9 M CA 0.000 55.053 55.300 -0.412 0.000 0.988 9 M CB 0.000 32.361 32.600 -0.397 0.000 1.302 10 D N 4.290 124.610 120.400 -0.133 0.000 2.456 10 D HA 0.398 5.095 4.640 0.095 0.000 0.219 10 D C -1.134 175.185 176.300 0.032 0.000 1.126 10 D CA -0.023 53.955 54.000 -0.037 0.000 0.890 10 D CB 0.961 41.748 40.800 -0.021 0.000 1.025 10 D HN 0.326 nan 8.370 nan 0.000 0.511 11 V N 5.758 125.737 119.914 0.109 0.000 2.408 11 V HA 0.115 4.292 4.120 0.095 0.000 0.267 11 V C 1.050 177.210 176.094 0.109 0.000 1.047 11 V CA -0.516 61.869 62.300 0.142 0.000 0.937 11 V CB 0.831 32.803 31.823 0.247 0.000 0.999 11 V HN 0.594 nan 8.190 nan 0.000 0.472 12 M N 5.288 124.937 119.600 0.082 0.000 2.260 12 M HA 0.070 4.608 4.480 0.095 0.000 0.348 12 M C 1.074 177.424 176.300 0.083 0.000 1.342 12 M CA 1.005 56.347 55.300 0.071 0.000 1.040 12 M CB -0.693 31.942 32.600 0.058 0.000 1.810 12 M HN 0.882 nan 8.290 nan 0.000 0.453 13 N N 2.760 121.507 118.700 0.079 0.000 2.732 13 N HA -0.255 4.542 4.740 0.095 0.000 0.250 13 N C -0.614 174.937 175.510 0.069 0.000 1.097 13 N CA 0.963 54.060 53.050 0.078 0.000 0.812 13 N CB -0.802 37.745 38.487 0.100 0.000 1.148 13 N HN 0.831 nan 8.380 nan 0.000 0.572 14 R N -2.571 117.979 120.500 0.083 0.000 3.863 14 R HA -0.204 4.194 4.340 0.095 0.000 0.313 14 R C -0.934 175.404 176.300 0.064 0.000 1.202 14 R CA 1.036 57.185 56.100 0.082 0.000 0.852 14 R CB -1.523 28.811 30.300 0.057 0.000 1.292 14 R HN 0.319 nan 8.270 nan 0.000 0.519 15 L N 0.916 122.179 121.223 0.068 0.000 2.372 15 L HA 0.552 4.949 4.340 0.095 0.000 0.274 15 L C -0.632 176.270 176.870 0.055 0.000 0.988 15 L CA -0.608 54.261 54.840 0.048 0.000 0.833 15 L CB 1.618 43.701 42.059 0.041 0.000 1.236 15 L HN 0.093 nan 8.230 nan 0.000 0.410 16 I N 5.485 126.079 120.570 0.039 0.000 2.362 16 I HA 0.307 4.534 4.170 0.095 0.000 0.289 16 I C -0.698 175.434 176.117 0.025 0.000 0.994 16 I CA -0.880 60.439 61.300 0.031 0.000 1.158 16 I CB 1.817 39.822 38.000 0.010 0.000 1.315 16 I HN 0.476 nan 8.210 nan 0.000 0.451 17 L N 7.249 128.493 121.223 0.036 0.000 2.361 17 L HA 0.477 4.874 4.340 0.095 0.000 0.278 17 L C 0.318 177.221 176.870 0.055 0.000 1.113 17 L CA 0.139 55.012 54.840 0.056 0.000 0.849 17 L CB 0.808 42.907 42.059 0.067 0.000 1.155 17 L HN 0.685 nan 8.230 nan 0.000 0.452 18 A N 6.363 129.234 122.820 0.086 0.000 2.391 18 A HA 0.454 4.832 4.320 0.095 0.000 0.316 18 A C -0.018 177.660 177.584 0.156 0.000 1.381 18 A CA -0.517 51.572 52.037 0.086 0.000 0.998 18 A CB -0.246 18.810 19.000 0.094 0.000 1.147 18 A HN 0.748 nan 8.150 nan 0.000 0.545 19 M N 3.232 122.852 119.600 0.033 0.000 2.664 19 M HA 0.259 4.796 4.480 0.095 0.000 0.332 19 M C -0.739 175.450 176.300 -0.185 0.000 1.354 19 M CA -0.874 54.394 55.300 -0.054 0.000 1.399 19 M CB -0.402 32.205 32.600 0.010 0.000 1.224 19 M HN 0.505 nan 8.290 nan 0.000 0.479 20 D N 3.633 123.816 120.400 -0.362 0.000 2.463 20 D HA 0.177 4.874 4.640 0.095 0.000 0.224 20 D C 0.036 176.070 176.300 -0.443 0.000 1.174 20 D CA 0.140 53.972 54.000 -0.280 0.000 0.829 20 D CB 0.137 40.917 40.800 -0.033 0.000 0.993 20 D HN 0.481 nan 8.370 nan 0.000 0.497 21 L N 0.366 121.225 121.223 -0.607 0.000 2.461 21 L HA 0.179 4.576 4.340 0.095 0.000 0.272 21 L C 1.604 178.388 176.870 -0.143 0.000 1.197 21 L CA 0.165 54.797 54.840 -0.347 0.000 0.836 21 L CB 0.791 42.685 42.059 -0.275 0.000 1.105 21 L HN -0.194 nan 8.230 nan 0.000 0.477 22 M N 1.803 121.359 119.600 -0.072 0.000 2.313 22 M HA 0.125 4.662 4.480 0.095 0.000 0.273 22 M C -0.328 175.972 176.300 -0.001 0.000 1.049 22 M CA -0.075 55.208 55.300 -0.028 0.000 1.004 22 M CB 0.061 32.652 32.600 -0.016 0.000 1.461 22 M HN 0.693 nan 8.290 nan 0.000 0.514 23 N N -0.873 117.831 118.700 0.006 0.000 2.269 23 N HA 0.335 5.132 4.740 0.095 0.000 0.304 23 N C 0.286 175.827 175.510 0.052 0.000 1.072 23 N CA -0.877 52.189 53.050 0.027 0.000 0.802 23 N CB 1.350 39.851 38.487 0.023 0.000 1.348 23 N HN -0.082 nan 8.380 nan 0.000 0.484 24 R N 0.772 121.312 120.500 0.067 0.000 2.096 24 R HA -0.185 4.213 4.340 0.095 0.000 0.240 24 R C 0.348 176.704 176.300 0.093 0.000 1.139 24 R CA 1.966 58.127 56.100 0.102 0.000 0.952 24 R CB -0.270 30.080 30.300 0.083 0.000 0.854 24 R HN 0.713 nan 8.270 nan 0.000 0.436 25 D N 0.273 120.709 120.400 0.059 0.000 2.097 25 D HA -0.145 4.552 4.640 0.095 0.000 0.195 25 D C 1.467 177.798 176.300 0.051 0.000 0.989 25 D CA 1.222 55.250 54.000 0.047 0.000 0.827 25 D CB -0.261 40.559 40.800 0.033 0.000 0.966 25 D HN 0.275 nan 8.370 nan 0.000 0.456 26 D N 0.536 120.965 120.400 0.048 0.000 2.117 26 D HA -0.057 4.640 4.640 0.095 0.000 0.198 26 D C 2.052 178.386 176.300 0.056 0.000 0.982 26 D CA 0.989 55.015 54.000 0.044 0.000 0.828 26 D CB -0.210 40.609 40.800 0.032 0.000 0.967 26 D HN 0.090 nan 8.370 nan 0.000 0.464 27 A N 0.986 123.856 122.820 0.083 0.000 1.883 27 A HA -0.147 4.230 4.320 0.095 0.000 0.217 27 A C 2.424 180.102 177.584 0.158 0.000 1.186 27 A CA 1.015 53.147 52.037 0.158 0.000 0.624 27 A CB -0.856 18.301 19.000 0.262 0.000 0.822 27 A HN 0.192 nan 8.150 nan 0.000 0.444 28 L N -1.212 120.077 121.223 0.110 0.000 2.046 28 L HA -0.189 4.208 4.340 0.095 0.000 0.208 28 L C 2.823 179.742 176.870 0.082 0.000 1.077 28 L CA 1.782 56.649 54.840 0.045 0.000 0.747 28 L CB -0.471 41.607 42.059 0.031 0.000 0.896 28 L HN 0.467 nan 8.230 nan 0.000 0.432 29 R N -0.019 120.515 120.500 0.055 0.000 2.070 29 R HA -0.158 4.240 4.340 0.095 0.000 0.233 29 R C 2.219 178.524 176.300 0.008 0.000 1.137 29 R CA 1.837 57.962 56.100 0.042 0.000 0.945 29 R CB -0.247 30.076 30.300 0.038 0.000 0.845 29 R HN 0.145 nan 8.270 nan 0.000 0.430 30 V N 0.482 120.401 119.914 0.008 0.000 2.358 30 V HA -0.220 3.958 4.120 0.095 0.000 0.246 30 V C 2.263 178.313 176.094 -0.072 0.000 1.047 30 V CA 2.296 64.599 62.300 0.005 0.000 1.035 30 V CB -0.580 31.279 31.823 0.060 0.000 0.658 30 V HN 0.498 nan 8.190 nan 0.000 0.452 31 T N 0.447 114.899 114.554 -0.171 0.000 2.746 31 T HA -0.135 4.272 4.350 0.095 0.000 0.267 31 T C 1.952 176.241 174.700 -0.686 0.000 1.039 31 T CA 1.559 63.397 62.100 -0.436 0.000 1.142 31 T CB -0.733 67.733 68.868 -0.670 0.000 0.866 31 T HN 0.616 nan 8.240 nan 0.000 0.444 32 G N 1.221 109.667 108.800 -0.590 0.000 2.442 32 G HA2 -0.225 3.792 3.960 0.095 0.000 0.219 32 G HA3 -0.225 3.792 3.960 0.095 0.000 0.219 32 G C 1.435 176.273 174.900 -0.103 0.000 1.141 32 G CA 0.724 45.696 45.100 -0.214 0.000 0.763 32 G HN 0.526 nan 8.290 nan 0.000 0.554 33 E N -0.348 119.810 120.200 -0.069 0.000 2.285 33 E HA -0.006 4.401 4.350 0.095 0.000 0.194 33 E C 2.440 179.058 176.600 0.030 0.000 0.997 33 E CA 0.930 57.329 56.400 -0.001 0.000 0.845 33 E CB 0.140 29.852 29.700 0.019 0.000 0.782 33 E HN 0.497 nan 8.360 nan 0.000 0.491 34 V N -0.944 118.966 119.914 -0.007 0.000 3.578 34 V HA 0.143 4.320 4.120 0.095 0.000 0.290 34 V C 1.987 178.109 176.094 0.046 0.000 1.376 34 V CA 0.048 62.408 62.300 0.100 0.000 1.083 34 V CB 0.083 31.955 31.823 0.081 0.000 0.911 34 V HN 0.112 nan 8.190 nan 0.000 0.433 35 R N 1.306 121.757 120.500 -0.082 0.000 2.117 35 R HA -0.257 4.140 4.340 0.095 0.000 0.243 35 R C 1.732 177.972 176.300 -0.101 0.000 1.143 35 R CA 2.487 58.524 56.100 -0.105 0.000 0.968 35 R CB -0.378 29.862 30.300 -0.099 0.000 0.863 35 R HN 0.527 nan 8.270 nan 0.000 0.444 36 E N -0.245 119.835 120.200 -0.200 0.000 2.265 36 E HA -0.126 4.282 4.350 0.095 0.000 0.196 36 E C 0.980 177.266 176.600 -0.524 0.000 0.996 36 E CA 1.272 57.432 56.400 -0.400 0.000 0.832 36 E CB -0.102 29.229 29.700 -0.615 0.000 0.756 36 E HN 0.603 nan 8.360 nan 0.000 0.491 37 Y N -1.553 118.740 120.300 -0.012 0.000 2.498 37 Y HA 0.354 4.961 4.550 0.094 0.000 0.259 37 Y C 0.419 176.319 175.900 -0.001 0.000 1.086 37 Y CA -0.147 57.950 58.100 -0.005 0.000 1.287 37 Y CB 1.079 39.534 38.460 -0.009 0.000 1.146 37 Y HN -0.162 nan 8.280 nan 0.000 0.523 38 I N 0.910 121.548 120.570 0.113 0.000 2.534 38 I HA 0.154 4.381 4.170 0.095 0.000 0.288 38 I C -0.871 175.272 176.117 0.042 0.000 1.077 38 I CA -0.582 60.766 61.300 0.080 0.000 1.051 38 I CB 1.980 40.024 38.000 0.075 0.000 1.234 38 I HN 0.024 nan 8.210 nan 0.000 0.425 39 D N 2.275 122.705 120.400 0.051 0.000 2.440 39 D HA 0.116 4.813 4.640 0.095 0.000 0.216 39 D C -0.228 176.111 176.300 0.064 0.000 1.150 39 D CA -0.070 53.961 54.000 0.052 0.000 0.832 39 D CB 0.700 41.528 40.800 0.046 0.000 0.992 39 D HN 0.298 nan 8.370 nan 0.000 0.502 40 T N -0.096 114.496 114.554 0.062 0.000 3.011 40 T HA 0.483 4.890 4.350 0.095 0.000 0.303 40 T C -0.943 173.784 174.700 0.044 0.000 0.997 40 T CA -0.569 61.565 62.100 0.057 0.000 1.007 40 T CB 2.282 71.190 68.868 0.067 0.000 1.017 40 T HN -0.127 nan 8.240 nan 0.000 0.443 41 V N 3.211 123.148 119.914 0.038 0.000 2.588 41 V HA 0.528 4.706 4.120 0.095 0.000 0.304 41 V C -0.115 175.946 176.094 -0.056 0.000 1.042 41 V CA -1.011 61.304 62.300 0.024 0.000 0.877 41 V CB 2.141 34.028 31.823 0.108 0.000 0.996 41 V HN 0.750 nan 8.190 nan 0.000 0.425 42 K N 5.097 125.450 120.400 -0.079 0.000 2.253 42 K HA 0.616 4.994 4.320 0.095 0.000 0.277 42 K C -1.159 175.346 176.600 -0.158 0.000 1.053 42 K CA -0.371 55.830 56.287 -0.143 0.000 0.892 42 K CB 0.688 33.112 32.500 -0.126 0.000 1.102 42 K HN 0.630 nan 8.250 nan 0.000 0.469 43 I N 3.721 124.156 120.570 -0.225 0.000 2.378 43 I HA 0.350 4.577 4.170 0.095 0.000 0.291 43 I C 0.544 176.563 176.117 -0.164 0.000 0.992 43 I CA -0.654 60.507 61.300 -0.230 0.000 1.154 43 I CB 1.958 39.758 38.000 -0.333 0.000 1.315 43 I HN 0.772 nan 8.210 nan 0.000 0.448 44 G N 3.552 112.310 108.800 -0.070 0.000 3.075 44 G HA2 0.303 4.320 3.960 0.095 0.000 0.253 44 G HA3 0.303 4.320 3.960 0.095 0.000 0.253 44 G C 0.160 175.096 174.900 0.060 0.000 1.353 44 G CA -0.255 44.847 45.100 0.003 0.000 1.051 44 G HN 0.581 nan 8.290 nan 0.000 0.553 45 Y N 0.441 120.794 120.300 0.089 0.000 2.274 45 Y HA -0.072 4.519 4.550 0.069 0.000 0.290 45 Y C 0.086 175.957 175.900 -0.048 0.000 1.145 45 Y CA 1.214 59.275 58.100 -0.065 0.000 1.203 45 Y CB -0.630 37.746 38.460 -0.140 0.000 0.984 45 Y HN 0.312 nan 8.280 nan 0.000 0.533 46 P HA -0.224 nan 4.420 nan 0.000 0.215 46 P C 1.599 178.913 177.300 0.023 0.000 1.157 46 P CA 1.319 64.448 63.100 0.048 0.000 0.874 46 P CB -0.002 31.709 31.700 0.019 0.000 0.790 47 L N -0.933 120.294 121.223 0.006 0.000 2.068 47 L HA -0.062 4.335 4.340 0.095 0.000 0.204 47 L C 2.187 179.068 176.870 0.019 0.000 1.076 47 L CA 1.651 56.484 54.840 -0.011 0.000 0.753 47 L CB -1.139 40.882 42.059 -0.064 0.000 0.910 47 L HN -0.219 nan 8.230 nan 0.000 0.439 48 V N -0.037 119.908 119.914 0.052 0.000 2.332 48 V HA -0.297 3.880 4.120 0.095 0.000 0.248 48 V C 2.509 178.635 176.094 0.053 0.000 1.055 48 V CA 2.007 64.353 62.300 0.077 0.000 1.038 48 V CB -0.560 31.348 31.823 0.143 0.000 0.651 48 V HN 0.431 nan 8.190 nan 0.000 0.450 49 L N -0.622 120.631 121.223 0.051 0.000 2.291 49 L HA -0.068 4.329 4.340 0.095 0.000 0.214 49 L C 2.416 179.282 176.870 -0.006 0.000 1.120 49 L CA 1.048 55.884 54.840 -0.007 0.000 0.799 49 L CB -0.432 41.599 42.059 -0.047 0.000 0.925 49 L HN 0.296 nan 8.230 nan 0.000 0.446 50 S N -0.805 114.899 115.700 0.008 0.000 2.406 50 S HA -0.017 4.511 4.470 0.095 0.000 0.224 50 S C 1.537 176.145 174.600 0.014 0.000 1.030 50 S CA 0.769 58.973 58.200 0.007 0.000 0.958 50 S CB 0.171 63.375 63.200 0.008 0.000 0.811 50 S HN 0.377 nan 8.310 nan 0.000 0.489 51 E N -0.012 120.202 120.200 0.023 0.000 2.572 51 E HA 0.340 4.748 4.350 0.095 0.000 0.220 51 E C 0.721 177.342 176.600 0.035 0.000 0.945 51 E CA 0.272 56.691 56.400 0.033 0.000 1.070 51 E CB 1.112 30.843 29.700 0.051 0.000 1.090 51 E HN 0.396 nan 8.360 nan 0.000 0.506 52 G N 1.769 110.588 108.800 0.031 0.000 2.662 52 G HA2 -0.212 3.805 3.960 0.095 0.000 0.686 52 G HA3 -0.212 3.805 3.960 0.095 0.000 0.686 52 G C 0.615 175.545 174.900 0.049 0.000 1.271 52 G CA -0.189 44.931 45.100 0.033 0.000 0.816 52 G HN -0.066 nan 8.290 nan 0.000 0.608 53 M N 1.069 120.702 119.600 0.056 0.000 2.358 53 M HA -0.050 4.488 4.480 0.095 0.000 0.264 53 M C 2.268 178.607 176.300 0.064 0.000 1.064 53 M CA 2.147 57.493 55.300 0.076 0.000 1.093 53 M CB -0.987 31.665 32.600 0.087 0.000 1.401 53 M HN 0.847 nan 8.290 nan 0.000 0.440 54 D N 0.133 120.567 120.400 0.056 0.000 2.350 54 D HA -0.166 4.531 4.640 0.095 0.000 0.216 54 D C 1.792 178.138 176.300 0.077 0.000 0.968 54 D CA 0.574 54.609 54.000 0.058 0.000 0.894 54 D CB -0.479 40.349 40.800 0.047 0.000 0.909 54 D HN 0.292 nan 8.370 nan 0.000 0.520 55 I N 1.165 121.782 120.570 0.079 0.000 2.335 55 I HA -0.220 4.007 4.170 0.095 0.000 0.251 55 I C 2.258 178.445 176.117 0.115 0.000 1.129 55 I CA 0.818 62.188 61.300 0.117 0.000 1.402 55 I CB -0.135 37.903 38.000 0.064 0.000 1.069 55 I HN -0.002 nan 8.210 nan 0.000 0.424 56 I N 0.011 120.607 120.570 0.043 0.000 2.202 56 I HA -0.285 3.943 4.170 0.095 0.000 0.242 56 I C 2.596 178.781 176.117 0.113 0.000 1.091 56 I CA 1.276 62.595 61.300 0.033 0.000 1.368 56 I CB -0.707 37.298 38.000 0.009 0.000 1.058 56 I HN 0.244 nan 8.210 nan 0.000 0.410 57 A N 0.379 123.255 122.820 0.093 0.000 1.908 57 A HA -0.290 4.088 4.320 0.095 0.000 0.218 57 A C 2.271 179.907 177.584 0.086 0.000 1.181 57 A CA 2.125 54.209 52.037 0.079 0.000 0.627 57 A CB -0.697 18.336 19.000 0.055 0.000 0.818 57 A HN 0.489 nan 8.150 nan 0.000 0.445 58 E N -1.323 118.947 120.200 0.116 0.000 2.085 58 E HA -0.191 4.216 4.350 0.095 0.000 0.194 58 E C 1.628 178.267 176.600 0.066 0.000 0.994 58 E CA 1.405 57.856 56.400 0.085 0.000 0.801 58 E CB -0.253 29.519 29.700 0.120 0.000 0.743 58 E HN 0.570 nan 8.360 nan 0.000 0.453 59 F N 0.819 120.766 119.950 -0.006 0.000 2.134 59 F HA -0.111 4.480 4.527 0.108 0.000 0.299 59 F C 2.462 178.283 175.800 0.035 0.000 1.097 59 F CA 1.020 59.069 58.000 0.080 0.000 1.264 59 F CB -0.153 38.977 39.000 0.217 0.000 1.001 59 F HN -0.028 nan 8.300 nan 0.000 0.479 60 R N 0.433 121.060 120.500 0.210 0.000 2.081 60 R HA -0.166 4.231 4.340 0.095 0.000 0.235 60 R C 2.203 178.508 176.300 0.009 0.000 1.131 60 R CA 1.233 57.400 56.100 0.111 0.000 0.960 60 R CB -0.854 29.498 30.300 0.087 0.000 0.856 60 R HN 0.307 nan 8.270 nan 0.000 0.436 61 K N 0.727 121.099 120.400 -0.046 0.000 2.057 61 K HA -0.078 4.299 4.320 0.095 0.000 0.206 61 K C 2.078 178.558 176.600 -0.200 0.000 1.050 61 K CA 1.097 57.327 56.287 -0.096 0.000 0.935 61 K CB 0.115 32.563 32.500 -0.087 0.000 0.715 61 K HN 0.037 nan 8.250 nan 0.000 0.439 62 R N -1.053 119.196 120.500 -0.417 0.000 2.127 62 R HA -0.003 4.394 4.340 0.095 0.000 0.217 62 R C 1.637 177.545 176.300 -0.653 0.000 1.074 62 R CA 1.195 56.846 56.100 -0.747 0.000 0.991 62 R CB 0.106 29.519 30.300 -1.479 0.000 0.895 62 R HN 0.279 nan 8.270 nan 0.000 0.450 63 F N -2.130 117.789 119.950 -0.052 0.000 2.784 63 F HA 0.292 4.873 4.527 0.090 0.000 0.316 63 F C 1.491 177.291 175.800 0.001 0.000 1.026 63 F CA 0.172 58.148 58.000 -0.040 0.000 1.188 63 F CB 0.548 39.512 39.000 -0.059 0.000 0.999 63 F HN 0.116 nan 8.300 nan 0.000 0.605 64 G N 1.192 110.092 108.800 0.167 0.000 2.189 64 G HA2 -0.380 3.638 3.960 0.095 0.000 0.267 64 G HA3 -0.380 3.638 3.960 0.095 0.000 0.267 64 G C 0.600 175.582 174.900 0.136 0.000 0.975 64 G CA 0.115 45.285 45.100 0.118 0.000 0.644 64 G HN 0.571 nan 8.290 nan 0.000 0.537 65 C N -0.225 119.193 119.300 0.196 0.000 2.746 65 C HA 0.572 5.089 4.460 0.095 0.000 0.403 65 C C 1.329 176.392 174.990 0.122 0.000 1.270 65 C CA -1.173 57.936 59.018 0.153 0.000 1.978 65 C CB -0.206 27.646 27.740 0.186 0.000 2.724 65 C HN 0.621 nan 8.230 nan 0.000 0.678 66 R N 1.214 121.765 120.500 0.084 0.000 2.594 66 R HA 0.513 4.910 4.340 0.095 0.000 0.272 66 R C -0.160 176.172 176.300 0.053 0.000 1.074 66 R CA -0.164 55.973 56.100 0.062 0.000 1.105 66 R CB 0.279 30.608 30.300 0.048 0.000 1.008 66 R HN 0.596 nan 8.270 nan 0.000 0.472 67 I N 4.251 124.837 120.570 0.027 0.000 2.418 67 I HA 0.298 4.525 4.170 0.095 0.000 0.287 67 I C -0.009 176.061 176.117 -0.078 0.000 1.008 67 I CA -0.577 60.708 61.300 -0.025 0.000 1.104 67 I CB 1.565 39.547 38.000 -0.030 0.000 1.264 67 I HN 0.515 nan 8.210 nan 0.000 0.438 68 I N 5.224 125.705 120.570 -0.148 0.000 2.312 68 I HA 0.375 4.602 4.170 0.095 0.000 0.290 68 I C 0.650 176.561 176.117 -0.344 0.000 1.008 68 I CA -0.531 60.627 61.300 -0.237 0.000 1.226 68 I CB 1.642 39.438 38.000 -0.341 0.000 1.371 68 I HN 0.624 nan 8.210 nan 0.000 0.468 69 A N 5.707 128.247 122.820 -0.466 0.000 2.350 69 A HA 0.611 4.989 4.320 0.095 0.000 0.293 69 A C 0.590 177.704 177.584 -0.783 0.000 1.231 69 A CA -0.410 51.096 52.037 -0.886 0.000 0.883 69 A CB 0.243 18.405 19.000 -1.395 0.000 1.133 69 A HN 0.834 nan 8.150 nan 0.000 0.533 70 A N 3.269 125.765 122.820 -0.540 0.000 3.056 70 A HA 0.533 4.910 4.320 0.095 0.000 0.274 70 A C 0.160 177.685 177.584 -0.100 0.000 1.661 70 A CA -0.268 51.610 52.037 -0.265 0.000 1.363 70 A CB -0.920 17.979 19.000 -0.170 0.000 1.139 70 A HN 0.861 nan 8.150 nan 0.000 0.598 71 F N 1.078 120.812 119.950 -0.360 0.000 2.653 71 F HA 0.290 4.820 4.527 0.005 0.000 0.304 71 F C 1.607 177.370 175.800 -0.061 0.000 1.092 71 F CA 0.099 57.813 58.000 -0.476 0.000 1.279 71 F CB 0.396 39.126 39.000 -0.450 0.000 1.044 71 F HN 0.639 nan 8.300 nan 0.000 0.564 72 A N 1.226 124.105 122.820 0.098 0.000 2.511 72 A HA -0.212 4.165 4.320 0.095 0.000 0.297 72 A C 0.243 177.976 177.584 0.249 0.000 1.476 72 A CA 0.112 52.193 52.037 0.073 0.000 0.757 72 A CB -2.622 16.458 19.000 0.133 0.000 1.072 72 A HN 0.117 nan 8.150 nan 0.000 0.413 73 V N -1.004 119.027 119.914 0.196 0.000 2.599 73 V HA 0.331 4.509 4.120 0.095 0.000 0.300 73 V C 1.115 177.346 176.094 0.228 0.000 1.034 73 V CA 1.276 63.702 62.300 0.210 0.000 1.115 73 V CB 1.000 32.913 31.823 0.150 0.000 0.934 73 V HN 1.732 nan 8.190 nan 0.000 0.485 74 A N 3.705 126.637 122.820 0.186 0.000 3.165 74 A HA 0.395 4.772 4.320 0.095 0.000 0.212 74 A C -0.217 177.420 177.584 0.088 0.000 0.935 74 A CA -0.414 51.716 52.037 0.155 0.000 1.100 74 A CB 0.021 19.108 19.000 0.144 0.000 1.260 74 A HN 0.735 nan 8.150 nan 0.000 0.532 75 D N -0.016 120.432 120.400 0.079 0.000 2.689 75 D HA 0.533 5.231 4.640 0.095 0.000 0.255 75 D C 0.397 176.724 176.300 0.045 0.000 1.113 75 D CA -0.362 53.667 54.000 0.049 0.000 1.115 75 D CB 1.619 42.441 40.800 0.038 0.000 1.334 75 D HN 0.466 nan 8.370 nan 0.000 0.621 76 I N -1.772 118.817 120.570 0.030 0.000 2.938 76 I HA 0.198 4.425 4.170 0.095 0.000 0.285 76 I C -1.806 174.329 176.117 0.031 0.000 1.182 76 I CA -1.286 60.029 61.300 0.026 0.000 1.388 76 I CB 0.293 38.302 38.000 0.016 0.000 1.390 76 I HN 0.120 nan 8.210 nan 0.000 0.600 77 P HA -0.196 nan 4.420 nan 0.000 0.216 77 P C 1.108 178.427 177.300 0.031 0.000 1.157 77 P CA 1.778 64.897 63.100 0.032 0.000 0.880 77 P CB 0.085 31.801 31.700 0.027 0.000 0.791 78 E N -1.350 118.865 120.200 0.024 0.000 2.110 78 E HA -0.121 4.286 4.350 0.095 0.000 0.193 78 E C 1.995 178.609 176.600 0.023 0.000 0.988 78 E CA 1.628 58.041 56.400 0.022 0.000 0.804 78 E CB -1.224 28.486 29.700 0.016 0.000 0.745 78 E HN 0.232 nan 8.360 nan 0.000 0.458 79 T N 0.673 115.240 114.554 0.022 0.000 2.896 79 T HA -0.045 4.362 4.350 0.095 0.000 0.263 79 T C 1.459 176.177 174.700 0.030 0.000 1.050 79 T CA 0.925 63.037 62.100 0.020 0.000 1.140 79 T CB -0.209 68.667 68.868 0.015 0.000 0.877 79 T HN 0.067 nan 8.240 nan 0.000 0.457 80 N N 1.327 120.051 118.700 0.039 0.000 2.104 80 N HA -0.102 4.695 4.740 0.095 0.000 0.190 80 N C 1.801 177.336 175.510 0.041 0.000 1.024 80 N CA 1.029 54.108 53.050 0.049 0.000 0.853 80 N CB -0.313 38.209 38.487 0.058 0.000 1.008 80 N HN 0.578 nan 8.380 nan 0.000 0.424 81 E N 1.015 121.240 120.200 0.042 0.000 2.058 81 E HA -0.187 4.220 4.350 0.095 0.000 0.194 81 E C 1.447 178.069 176.600 0.038 0.000 0.997 81 E CA 1.183 57.610 56.400 0.046 0.000 0.801 81 E CB 0.079 29.805 29.700 0.044 0.000 0.746 81 E HN 0.292 nan 8.360 nan 0.000 0.450 82 K N 0.181 120.599 120.400 0.030 0.000 2.057 82 K HA -0.117 4.260 4.320 0.095 0.000 0.207 82 K C 2.250 178.861 176.600 0.019 0.000 1.049 82 K CA 1.462 57.764 56.287 0.025 0.000 0.931 82 K CB -0.131 32.380 32.500 0.019 0.000 0.714 82 K HN 0.240 nan 8.250 nan 0.000 0.440 83 I N 0.690 121.273 120.570 0.021 0.000 2.179 83 I HA -0.352 3.875 4.170 0.095 0.000 0.242 83 I C 2.397 178.497 176.117 -0.028 0.000 1.088 83 I CA 0.946 62.265 61.300 0.031 0.000 1.357 83 I CB -0.356 37.684 38.000 0.068 0.000 1.051 83 I HN 0.265 nan 8.210 nan 0.000 0.409 84 C N 0.484 119.733 119.300 -0.086 0.000 2.429 84 C HA -0.135 4.382 4.460 0.095 0.000 0.277 84 C C 2.914 177.752 174.990 -0.254 0.000 1.262 84 C CA 0.736 59.571 59.018 -0.305 0.000 1.733 84 C CB -1.221 26.442 27.740 -0.129 0.000 2.010 84 C HN 0.414 nan 8.230 nan 0.000 0.483 85 R N 0.941 121.432 120.500 -0.014 0.000 2.083 85 R HA -0.142 4.255 4.340 0.095 0.000 0.237 85 R C 2.410 178.740 176.300 0.051 0.000 1.137 85 R CA 1.756 57.900 56.100 0.073 0.000 0.951 85 R CB -0.549 29.794 30.300 0.072 0.000 0.851 85 R HN 0.559 nan 8.270 nan 0.000 0.434 86 A N 0.085 122.918 122.820 0.021 0.000 1.933 86 A HA -0.146 4.231 4.320 0.095 0.000 0.218 86 A C 2.136 179.745 177.584 0.042 0.000 1.175 86 A CA 1.924 53.985 52.037 0.039 0.000 0.628 86 A CB -0.618 18.407 19.000 0.041 0.000 0.814 86 A HN 0.298 nan 8.150 nan 0.000 0.444 87 T N -0.700 113.836 114.554 -0.031 0.000 2.851 87 T HA -0.005 4.402 4.350 0.095 0.000 0.262 87 T C 1.448 176.117 174.700 -0.052 0.000 1.043 87 T CA 1.308 63.373 62.100 -0.060 0.000 1.140 87 T CB -0.351 68.378 68.868 -0.231 0.000 0.872 87 T HN 0.392 nan 8.240 nan 0.000 0.446 88 F N 1.709 121.678 119.950 0.032 0.000 2.259 88 F HA 0.195 4.787 4.527 0.108 0.000 0.298 88 F C 2.247 178.059 175.800 0.020 0.000 1.088 88 F CA 0.141 58.149 58.000 0.012 0.000 1.358 88 F CB -0.540 38.467 39.000 0.012 0.000 1.040 88 F HN 0.070 nan 8.300 nan 0.000 0.505 89 K N 0.701 121.217 120.400 0.195 0.000 2.097 89 K HA -0.133 4.244 4.320 0.095 0.000 0.206 89 K C 2.105 178.763 176.600 0.096 0.000 1.049 89 K CA 1.260 57.619 56.287 0.121 0.000 0.933 89 K CB -0.247 32.307 32.500 0.089 0.000 0.717 89 K HN 0.186 nan 8.250 nan 0.000 0.442 90 A N -0.133 122.743 122.820 0.094 0.000 2.168 90 A HA 0.109 4.487 4.320 0.095 0.000 0.215 90 A C 1.415 179.045 177.584 0.076 0.000 1.152 90 A CA 1.229 53.312 52.037 0.077 0.000 0.716 90 A CB -0.323 18.724 19.000 0.078 0.000 0.794 90 A HN 0.613 nan 8.150 nan 0.000 0.465 91 G N -2.647 106.211 108.800 0.097 0.000 2.175 91 G HA2 0.196 4.213 3.960 0.095 0.000 0.182 91 G HA3 0.196 4.213 3.960 0.095 0.000 0.182 91 G C 0.347 175.300 174.900 0.089 0.000 1.003 91 G CA 0.056 45.207 45.100 0.086 0.000 0.666 91 G HN 1.477 nan 8.290 nan 0.000 0.506 92 A N 0.456 123.341 122.820 0.108 0.000 2.511 92 A HA 0.502 4.879 4.320 0.095 0.000 0.242 92 A C 1.226 178.912 177.584 0.170 0.000 1.069 92 A CA 0.888 52.979 52.037 0.090 0.000 0.763 92 A CB 0.257 19.248 19.000 -0.015 0.000 1.001 92 A HN 0.255 nan 8.150 nan 0.000 0.498 93 D N 0.807 121.261 120.400 0.089 0.000 2.183 93 D HA 0.180 4.877 4.640 0.095 0.000 0.203 93 D C 0.772 177.144 176.300 0.120 0.000 0.969 93 D CA 1.875 55.915 54.000 0.066 0.000 0.842 93 D CB 0.225 41.052 40.800 0.046 0.000 0.957 93 D HN 0.715 nan 8.370 nan 0.000 0.484 94 A N -0.016 122.926 122.820 0.203 0.000 2.609 94 A HA 0.663 5.040 4.320 0.095 0.000 0.291 94 A C -1.543 176.157 177.584 0.192 0.000 1.096 94 A CA -0.590 51.630 52.037 0.304 0.000 0.684 94 A CB 1.907 21.114 19.000 0.344 0.000 1.282 94 A HN 0.077 nan 8.150 nan 0.000 0.412 95 I N 0.497 121.197 120.570 0.217 0.000 2.647 95 I HA 0.585 4.812 4.170 0.095 0.000 0.295 95 I C -1.394 174.744 176.117 0.036 0.000 1.078 95 I CA -1.137 60.130 61.300 -0.055 0.000 1.048 95 I CB 1.649 39.524 38.000 -0.208 0.000 1.239 95 I HN 0.615 nan 8.210 nan 0.000 0.421 96 I N 7.153 127.673 120.570 -0.082 0.000 2.331 96 I HA 0.367 4.595 4.170 0.095 0.000 0.292 96 I C -0.761 175.358 176.117 0.003 0.000 0.998 96 I CA -0.630 60.660 61.300 -0.016 0.000 1.267 96 I CB 1.491 39.428 38.000 -0.105 0.000 1.386 96 I HN 0.185 nan 8.210 nan 0.000 0.476 97 V N 5.548 125.486 119.914 0.040 0.000 2.604 97 V HA 0.306 4.483 4.120 0.095 0.000 0.305 97 V C 0.031 176.165 176.094 0.068 0.000 1.043 97 V CA -0.844 61.496 62.300 0.067 0.000 0.888 97 V CB 1.769 33.643 31.823 0.086 0.000 0.995 97 V HN 0.559 nan 8.190 nan 0.000 0.429 98 H N 2.605 121.743 119.070 0.113 0.000 2.764 98 H HA 0.144 4.757 4.556 0.095 0.000 0.341 98 H C 1.146 176.557 175.328 0.138 0.000 1.072 98 H CA 0.975 57.104 56.048 0.134 0.000 1.444 98 H CB 1.805 31.652 29.762 0.143 0.000 1.458 98 H HN 0.862 nan 8.280 nan 0.000 0.572 99 G N 3.173 112.161 108.800 0.315 0.000 2.551 99 G HA2 -0.189 3.829 3.960 0.095 0.000 0.216 99 G HA3 -0.189 3.829 3.960 0.095 0.000 0.216 99 G C 1.490 176.525 174.900 0.225 0.000 1.137 99 G CA -0.218 45.019 45.100 0.228 0.000 0.798 99 G HN 0.561 nan 8.290 nan 0.000 0.536 100 F N 2.400 122.431 119.950 0.135 0.000 2.120 100 F HA -0.033 4.550 4.527 0.094 0.000 0.300 100 F C 0.106 175.922 175.800 0.027 0.000 1.095 100 F CA 1.298 59.334 58.000 0.059 0.000 1.249 100 F CB -0.574 38.429 39.000 0.006 0.000 0.995 100 F HN 0.138 nan 8.300 nan 0.000 0.480 101 P HA 0.132 nan 4.420 nan 0.000 0.236 101 P C 0.170 177.479 177.300 0.016 0.000 1.172 101 P CA 1.250 64.398 63.100 0.079 0.000 0.759 101 P CB -0.320 31.439 31.700 0.098 0.000 0.843 102 G N -1.122 107.681 108.800 0.005 0.000 2.631 102 G HA2 -0.002 4.015 3.960 0.095 0.000 0.504 102 G HA3 -0.002 4.015 3.960 0.095 0.000 0.504 102 G C 0.797 175.707 174.900 0.016 0.000 1.306 102 G CA -0.425 44.665 45.100 -0.016 0.000 0.897 102 G HN 0.151 nan 8.290 nan 0.000 0.520 103 A N -0.557 122.268 122.820 0.008 0.000 1.929 103 A HA 0.124 4.502 4.320 0.095 0.000 0.216 103 A C 2.157 179.755 177.584 0.024 0.000 1.176 103 A CA 2.480 54.529 52.037 0.020 0.000 0.628 103 A CB -0.585 18.422 19.000 0.013 0.000 0.816 103 A HN 1.390 nan 8.150 nan 0.000 0.444 104 D N 0.070 120.481 120.400 0.019 0.000 2.117 104 D HA -0.114 4.583 4.640 0.095 0.000 0.197 104 D C 1.824 178.143 176.300 0.031 0.000 0.987 104 D CA 1.726 55.739 54.000 0.022 0.000 0.829 104 D CB -0.958 39.851 40.800 0.016 0.000 0.961 104 D HN 0.289 nan 8.370 nan 0.000 0.460 105 S N -0.192 115.530 115.700 0.037 0.000 2.368 105 S HA -0.082 4.445 4.470 0.095 0.000 0.225 105 S C 2.259 176.895 174.600 0.059 0.000 1.030 105 S CA 0.962 59.192 58.200 0.050 0.000 0.999 105 S CB -0.289 62.948 63.200 0.061 0.000 0.844 105 S HN 0.210 nan 8.310 nan 0.000 0.459 106 V N 1.991 121.940 119.914 0.058 0.000 2.307 106 V HA -0.131 4.046 4.120 0.095 0.000 0.245 106 V C 2.485 178.608 176.094 0.048 0.000 1.045 106 V CA 1.838 64.173 62.300 0.058 0.000 1.024 106 V CB -0.628 31.227 31.823 0.054 0.000 0.651 106 V HN 0.293 nan 8.190 nan 0.000 0.449 107 R N 1.333 121.857 120.500 0.040 0.000 2.120 107 R HA -0.098 4.300 4.340 0.095 0.000 0.234 107 R C 2.082 178.407 176.300 0.042 0.000 1.123 107 R CA 1.854 57.975 56.100 0.035 0.000 0.975 107 R CB -0.970 29.346 30.300 0.028 0.000 0.866 107 R HN 0.447 nan 8.270 nan 0.000 0.446 108 A N -0.328 122.520 122.820 0.046 0.000 1.902 108 A HA -0.174 4.204 4.320 0.095 0.000 0.217 108 A C 2.505 180.130 177.584 0.069 0.000 1.181 108 A CA 1.664 53.731 52.037 0.051 0.000 0.623 108 A CB -1.051 17.978 19.000 0.048 0.000 0.818 108 A HN 0.551 nan 8.150 nan 0.000 0.443 109 C N -0.807 118.538 119.300 0.075 0.000 2.446 109 C HA 0.010 4.527 4.460 0.095 0.000 0.277 109 C C 2.611 177.675 174.990 0.124 0.000 1.275 109 C CA 0.838 59.919 59.018 0.104 0.000 1.727 109 C CB -1.552 26.246 27.740 0.095 0.000 2.010 109 C HN 0.620 nan 8.230 nan 0.000 0.486 110 L N 1.433 122.703 121.223 0.079 0.000 2.079 110 L HA -0.168 4.230 4.340 0.095 0.000 0.210 110 L C 2.343 179.246 176.870 0.054 0.000 1.081 110 L CA 1.360 56.234 54.840 0.056 0.000 0.752 110 L CB -0.779 41.295 42.059 0.025 0.000 0.896 110 L HN 0.398 nan 8.230 nan 0.000 0.433 111 N N -0.228 118.505 118.700 0.056 0.000 2.120 111 N HA -0.139 4.658 4.740 0.095 0.000 0.188 111 N C 1.879 177.428 175.510 0.065 0.000 1.024 111 N CA 1.283 54.362 53.050 0.048 0.000 0.852 111 N CB -0.487 38.026 38.487 0.044 0.000 1.003 111 N HN 0.122 nan 8.380 nan 0.000 0.424 112 V N 1.270 121.250 119.914 0.111 0.000 2.358 112 V HA -0.122 4.055 4.120 0.095 0.000 0.246 112 V C 2.365 178.551 176.094 0.152 0.000 1.047 112 V CA 1.672 64.068 62.300 0.161 0.000 1.035 112 V CB -0.965 31.002 31.823 0.240 0.000 0.658 112 V HN 0.283 nan 8.190 nan 0.000 0.452 113 A N -0.466 122.452 122.820 0.162 0.000 1.930 113 A HA -0.226 4.152 4.320 0.095 0.000 0.217 113 A C 2.331 179.838 177.584 -0.128 0.000 1.175 113 A CA 1.725 53.721 52.037 -0.068 0.000 0.627 113 A CB -0.430 18.580 19.000 0.016 0.000 0.815 113 A HN 0.567 nan 8.150 nan 0.000 0.443 114 E N 0.029 120.202 120.200 -0.046 0.000 2.106 114 E HA -0.231 4.176 4.350 0.095 0.000 0.192 114 E C 1.994 178.564 176.600 -0.049 0.000 0.984 114 E CA 1.323 57.693 56.400 -0.051 0.000 0.806 114 E CB -0.166 29.520 29.700 -0.023 0.000 0.750 114 E HN 0.805 nan 8.360 nan 0.000 0.458 115 E N -0.027 120.158 120.200 -0.025 0.000 2.106 115 E HA -0.162 4.245 4.350 0.095 0.000 0.192 115 E C 1.770 178.347 176.600 -0.037 0.000 0.984 115 E CA 1.087 57.477 56.400 -0.015 0.000 0.806 115 E CB 0.001 29.710 29.700 0.016 0.000 0.750 115 E HN 0.298 nan 8.360 nan 0.000 0.458 116 M N -0.566 118.988 119.600 -0.076 0.000 2.371 116 M HA 0.224 4.761 4.480 0.095 0.000 0.246 116 M C 0.883 177.074 176.300 -0.181 0.000 1.103 116 M CA 0.563 55.797 55.300 -0.111 0.000 1.010 116 M CB 1.240 33.775 32.600 -0.109 0.000 1.457 116 M HN 0.278 nan 8.290 nan 0.000 0.486 117 G N 2.236 110.928 108.800 -0.180 0.000 2.225 117 G HA2 -0.202 3.816 3.960 0.095 0.000 0.264 117 G HA3 -0.202 3.816 3.960 0.095 0.000 0.264 117 G C -0.118 174.631 174.900 -0.252 0.000 1.060 117 G CA -0.022 44.974 45.100 -0.174 0.000 0.833 117 G HN 0.342 nan 8.290 nan 0.000 0.498 118 R N -0.645 119.613 120.500 -0.404 0.000 3.029 118 R HA 0.729 5.126 4.340 0.095 0.000 0.239 118 R C -0.129 175.991 176.300 -0.299 0.000 1.351 118 R CA -0.813 54.991 56.100 -0.493 0.000 1.052 118 R CB 0.686 30.245 30.300 -1.235 0.000 1.354 118 R HN 0.318 nan 8.270 nan 0.000 0.499 119 E N 0.666 120.780 120.200 -0.142 0.000 2.227 119 E HA 0.401 4.808 4.350 0.095 0.000 0.268 119 E C -0.742 175.957 176.600 0.164 0.000 0.907 119 E CA -0.909 55.488 56.400 -0.005 0.000 0.786 119 E CB 2.660 32.378 29.700 0.030 0.000 1.191 119 E HN 0.097 nan 8.360 nan 0.000 0.411 120 V N 3.010 122.971 119.914 0.078 0.000 2.435 120 V HA 0.339 4.516 4.120 0.095 0.000 0.290 120 V C -0.645 175.457 176.094 0.012 0.000 1.030 120 V CA -0.590 61.787 62.300 0.128 0.000 0.881 120 V CB 0.524 32.389 31.823 0.070 0.000 0.983 120 V HN 0.459 nan 8.190 nan 0.000 0.445 121 F N 4.606 124.537 119.950 -0.032 0.000 2.420 121 F HA 0.553 5.137 4.527 0.095 0.000 0.342 121 F C -0.064 175.675 175.800 -0.102 0.000 1.113 121 F CA -0.798 57.159 58.000 -0.073 0.000 1.059 121 F CB 1.600 40.588 39.000 -0.020 0.000 1.128 121 F HN 0.280 nan 8.300 nan 0.000 0.475 122 L N 5.393 126.574 121.223 -0.070 0.000 2.257 122 L HA 0.475 4.872 4.340 0.095 0.000 0.290 122 L C -0.957 175.968 176.870 0.092 0.000 1.044 122 L CA -0.630 54.192 54.840 -0.030 0.000 0.810 122 L CB 0.692 42.663 42.059 -0.146 0.000 1.193 122 L HN 0.516 nan 8.230 nan 0.000 0.425 123 L N 5.564 126.835 121.223 0.080 0.000 2.315 123 L HA 0.376 4.773 4.340 0.095 0.000 0.283 123 L C 1.018 177.986 176.870 0.163 0.000 1.089 123 L CA 0.807 55.690 54.840 0.072 0.000 0.833 123 L CB 0.747 42.730 42.059 -0.127 0.000 1.170 123 L HN 0.941 nan 8.230 nan 0.000 0.442 124 T N 1.086 115.754 114.554 0.191 0.000 3.401 124 T HA 0.178 4.585 4.350 0.095 0.000 0.225 124 T C 0.486 175.307 174.700 0.200 0.000 0.961 124 T CA -0.043 62.183 62.100 0.211 0.000 1.429 124 T CB -0.303 68.682 68.868 0.196 0.000 1.213 124 T HN 0.547 nan 8.240 nan 0.000 0.440 125 E N 0.394 120.683 120.200 0.147 0.000 2.191 125 E HA 0.484 4.891 4.350 0.095 0.000 0.278 125 E C -0.724 175.948 176.600 0.120 0.000 0.972 125 E CA -0.546 55.928 56.400 0.123 0.000 0.804 125 E CB 1.133 30.875 29.700 0.070 0.000 1.110 125 E HN 0.405 nan 8.360 nan 0.000 0.394 126 M N 1.760 121.442 119.600 0.137 0.000 2.283 126 M HA 0.118 4.656 4.480 0.095 0.000 0.314 126 M C 1.166 177.538 176.300 0.121 0.000 1.153 126 M CA -0.188 55.220 55.300 0.181 0.000 1.084 126 M CB 1.455 34.263 32.600 0.347 0.000 1.468 126 M HN 0.661 nan 8.290 nan 0.000 0.474 127 S N -1.326 114.481 115.700 0.179 0.000 2.524 127 S HA 0.026 4.553 4.470 0.095 0.000 0.216 127 S C 0.556 175.209 174.600 0.088 0.000 0.987 127 S CA -0.263 57.997 58.200 0.100 0.000 0.909 127 S CB -0.414 62.841 63.200 0.090 0.000 0.781 127 S HN 0.772 nan 8.310 nan 0.000 0.521 128 H N 1.071 120.152 119.070 0.019 0.000 2.546 128 H HA 0.421 5.035 4.556 0.097 0.000 0.365 128 H C -2.347 172.983 175.328 0.003 0.000 1.220 128 H CA -1.756 54.300 56.048 0.012 0.000 1.386 128 H CB -0.286 29.487 29.762 0.019 0.000 1.510 128 H HN -0.106 nan 8.280 nan 0.000 0.591 129 P HA -0.117 nan 4.420 nan 0.000 0.215 129 P C 1.785 178.940 177.300 -0.243 0.000 1.157 129 P CA 2.384 65.406 63.100 -0.130 0.000 0.874 129 P CB -0.459 31.222 31.700 -0.032 0.000 0.790 130 G N 0.030 108.702 108.800 -0.214 0.000 2.499 130 G HA2 -0.290 3.727 3.960 0.095 0.000 0.221 130 G HA3 -0.290 3.727 3.960 0.095 0.000 0.221 130 G C 1.591 176.290 174.900 -0.336 0.000 1.109 130 G CA 0.857 45.854 45.100 -0.171 0.000 0.749 130 G HN 0.366 nan 8.290 nan 0.000 0.568 131 A N 0.614 122.985 122.820 -0.748 0.000 2.076 131 A HA -0.043 4.334 4.320 0.095 0.000 0.220 131 A C 2.095 179.555 177.584 -0.207 0.000 1.160 131 A CA 1.758 53.554 52.037 -0.400 0.000 0.653 131 A CB -0.289 18.484 19.000 -0.379 0.000 0.801 131 A HN 0.510 nan 8.150 nan 0.000 0.455 132 E N -0.807 119.262 120.200 -0.218 0.000 2.274 132 E HA -0.083 4.324 4.350 0.095 0.000 0.194 132 E C 1.901 178.375 176.600 -0.209 0.000 0.996 132 E CA 0.810 57.112 56.400 -0.164 0.000 0.840 132 E CB -0.191 29.423 29.700 -0.145 0.000 0.772 132 E HN 0.706 nan 8.360 nan 0.000 0.491 133 M N -0.790 118.621 119.600 -0.315 0.000 2.099 133 M HA -0.084 4.453 4.480 0.095 0.000 0.262 133 M C 1.186 177.003 176.300 -0.805 0.000 1.067 133 M CA 1.782 56.700 55.300 -0.637 0.000 1.124 133 M CB 0.036 32.134 32.600 -0.837 0.000 1.353 133 M HN 0.126 nan 8.290 nan 0.000 0.410 134 F N -1.961 117.961 119.950 -0.047 0.000 2.577 134 F HA 0.242 4.826 4.527 0.095 0.000 0.282 134 F C 1.849 177.683 175.800 0.056 0.000 0.957 134 F CA -0.289 57.710 58.000 -0.001 0.000 1.168 134 F CB 0.104 39.040 39.000 -0.107 0.000 0.958 134 F HN -0.137 nan 8.300 nan 0.000 0.702 135 I N 0.579 121.206 120.570 0.096 0.000 2.286 135 I HA -0.236 3.991 4.170 0.095 0.000 0.245 135 I C 2.536 178.764 176.117 0.185 0.000 1.104 135 I CA 1.339 62.718 61.300 0.132 0.000 1.397 135 I CB -0.310 37.711 38.000 0.034 0.000 1.072 135 I HN 0.227 nan 8.210 nan 0.000 0.417 136 Q N 1.121 120.969 119.800 0.080 0.000 2.096 136 Q HA -0.199 4.199 4.340 0.095 0.000 0.204 136 Q C 2.172 178.219 176.000 0.078 0.000 0.982 136 Q CA 2.020 57.855 55.803 0.054 0.000 0.850 136 Q CB -0.329 28.404 28.738 -0.009 0.000 0.901 136 Q HN 0.544 nan 8.270 nan 0.000 0.422 137 G N -0.444 108.414 108.800 0.097 0.000 2.471 137 G HA2 -0.119 3.898 3.960 0.095 0.000 0.219 137 G HA3 -0.119 3.898 3.960 0.095 0.000 0.219 137 G C 1.204 176.175 174.900 0.118 0.000 1.125 137 G CA 0.674 45.830 45.100 0.094 0.000 0.775 137 G HN 0.471 nan 8.290 nan 0.000 0.548 138 A N 0.219 123.153 122.820 0.190 0.000 2.220 138 A HA 0.670 5.048 4.320 0.095 0.000 0.211 138 A C 2.524 180.187 177.584 0.133 0.000 1.176 138 A CA 1.238 53.371 52.037 0.159 0.000 0.834 138 A CB -0.149 18.985 19.000 0.223 0.000 0.868 138 A HN 0.476 nan 8.150 nan 0.000 0.488 139 A N 0.757 123.662 122.820 0.142 0.000 1.902 139 A HA -0.165 4.212 4.320 0.095 0.000 0.217 139 A C 1.662 179.292 177.584 0.078 0.000 1.181 139 A CA 1.875 53.988 52.037 0.127 0.000 0.623 139 A CB -0.473 18.592 19.000 0.107 0.000 0.818 139 A HN 0.397 nan 8.150 nan 0.000 0.443 140 D N -0.660 119.767 120.400 0.046 0.000 2.144 140 D HA -0.151 4.546 4.640 0.095 0.000 0.199 140 D C 1.863 178.176 176.300 0.022 0.000 0.984 140 D CA 1.520 55.531 54.000 0.017 0.000 0.834 140 D CB -0.325 40.476 40.800 0.001 0.000 0.955 140 D HN 0.744 nan 8.370 nan 0.000 0.465 141 E N 0.121 120.338 120.200 0.029 0.000 2.107 141 E HA -0.096 4.312 4.350 0.095 0.000 0.191 141 E C 2.210 178.832 176.600 0.036 0.000 0.982 141 E CA 0.381 56.794 56.400 0.021 0.000 0.809 141 E CB -0.010 29.694 29.700 0.006 0.000 0.756 141 E HN 0.218 nan 8.360 nan 0.000 0.459 142 I N 0.955 121.561 120.570 0.060 0.000 2.226 142 I HA -0.270 3.957 4.170 0.095 0.000 0.245 142 I C 2.553 178.744 176.117 0.123 0.000 1.100 142 I CA 1.097 62.452 61.300 0.092 0.000 1.374 142 I CB -0.326 37.761 38.000 0.145 0.000 1.057 142 I HN 0.181 nan 8.210 nan 0.000 0.413 143 A N 0.659 123.545 122.820 0.110 0.000 1.902 143 A HA -0.245 4.132 4.320 0.095 0.000 0.217 143 A C 2.428 180.058 177.584 0.076 0.000 1.181 143 A CA 1.810 53.910 52.037 0.106 0.000 0.623 143 A CB -0.629 18.364 19.000 -0.011 0.000 0.818 143 A HN 0.365 nan 8.150 nan 0.000 0.443 144 R N -0.876 119.648 120.500 0.040 0.000 2.092 144 R HA -0.075 4.322 4.340 0.095 0.000 0.231 144 R C 2.229 178.562 176.300 0.056 0.000 1.119 144 R CA 1.568 57.686 56.100 0.029 0.000 0.970 144 R CB -0.332 29.974 30.300 0.011 0.000 0.864 144 R HN 0.608 nan 8.270 nan 0.000 0.440 145 M N -0.044 119.594 119.600 0.063 0.000 2.080 145 M HA -0.121 4.417 4.480 0.095 0.000 0.260 145 M C 1.966 178.321 176.300 0.092 0.000 1.068 145 M CA 2.325 57.663 55.300 0.063 0.000 1.109 145 M CB -0.494 32.137 32.600 0.051 0.000 1.342 145 M HN 0.338 nan 8.290 nan 0.000 0.405 146 G N -0.268 108.623 108.800 0.152 0.000 2.476 146 G HA2 -0.207 3.811 3.960 0.095 0.000 0.218 146 G HA3 -0.207 3.811 3.960 0.095 0.000 0.218 146 G C 1.328 176.359 174.900 0.218 0.000 1.164 146 G CA 1.232 46.455 45.100 0.206 0.000 0.768 146 G HN 0.425 nan 8.290 nan 0.000 0.560 147 V N 1.066 121.108 119.914 0.212 0.000 2.307 147 V HA -0.136 4.041 4.120 0.095 0.000 0.245 147 V C 2.546 178.694 176.094 0.090 0.000 1.045 147 V CA 2.060 64.453 62.300 0.155 0.000 1.024 147 V CB -0.395 31.472 31.823 0.073 0.000 0.651 147 V HN 0.277 nan 8.190 nan 0.000 0.449 148 D N 0.061 120.501 120.400 0.067 0.000 2.182 148 D HA -0.120 4.577 4.640 0.095 0.000 0.201 148 D C 1.955 178.280 176.300 0.041 0.000 0.986 148 D CA 1.209 55.235 54.000 0.044 0.000 0.847 148 D CB -0.056 40.765 40.800 0.034 0.000 0.942 148 D HN 0.357 nan 8.370 nan 0.000 0.467 149 L N -0.657 120.596 121.223 0.049 0.000 2.552 149 L HA 0.088 4.485 4.340 0.095 0.000 0.227 149 L C 1.511 178.398 176.870 0.028 0.000 1.146 149 L CA 0.516 55.377 54.840 0.034 0.000 0.858 149 L CB -0.008 42.071 42.059 0.032 0.000 0.969 149 L HN 0.113 nan 8.230 nan 0.000 0.451 150 G N -0.061 108.764 108.800 0.042 0.000 2.132 150 G HA2 -0.239 3.779 3.960 0.095 0.000 0.234 150 G HA3 -0.239 3.779 3.960 0.095 0.000 0.234 150 G C 0.237 175.144 174.900 0.011 0.000 0.989 150 G CA -0.019 45.099 45.100 0.031 0.000 0.676 150 G HN 0.074 nan 8.290 nan 0.000 0.522 151 V N 0.934 120.850 119.914 0.004 0.000 2.673 151 V HA 0.239 4.416 4.120 0.095 0.000 0.303 151 V C 1.354 177.404 176.094 -0.074 0.000 1.046 151 V CA 0.760 62.988 62.300 -0.120 0.000 1.126 151 V CB 1.392 33.058 31.823 -0.262 0.000 0.934 151 V HN 0.291 nan 8.190 nan 0.000 0.487 152 K N 2.438 122.739 120.400 -0.166 0.000 2.380 152 K HA 0.281 4.658 4.320 0.095 0.000 0.198 152 K C -0.002 176.561 176.600 -0.062 0.000 1.070 152 K CA 0.104 56.378 56.287 -0.021 0.000 1.040 152 K CB 0.477 32.953 32.500 -0.040 0.000 0.903 152 K HN 0.589 nan 8.250 nan 0.000 0.549 153 N N 0.454 118.886 118.700 -0.447 0.000 2.296 153 N HA 0.322 5.120 4.740 0.095 0.000 0.294 153 N C -1.210 173.904 175.510 -0.660 0.000 1.033 153 N CA -0.363 52.361 53.050 -0.545 0.000 0.839 153 N CB 1.627 39.337 38.487 -1.295 0.000 1.395 153 N HN -0.139 nan 8.380 nan 0.000 0.479 154 Y N -0.507 119.769 120.300 -0.041 0.000 2.581 154 Y HA 0.553 5.162 4.550 0.099 0.000 0.345 154 Y C -0.256 175.750 175.900 0.177 0.000 1.036 154 Y CA -0.886 57.264 58.100 0.084 0.000 1.042 154 Y CB 1.856 40.336 38.460 0.034 0.000 1.289 154 Y HN 0.082 nan 8.280 nan 0.000 0.471 155 V N 1.227 121.320 119.914 0.299 0.000 2.638 155 V HA 0.938 5.116 4.120 0.095 0.000 0.306 155 V C -0.181 176.001 176.094 0.146 0.000 1.052 155 V CA -0.557 61.858 62.300 0.192 0.000 0.885 155 V CB 1.538 33.438 31.823 0.128 0.000 0.999 155 V HN 0.945 nan 8.190 nan 0.000 0.424 156 G N 4.029 112.889 108.800 0.100 0.000 2.690 156 G HA2 0.767 4.784 3.960 0.095 0.000 0.291 156 G HA3 0.767 4.784 3.960 0.095 0.000 0.291 156 G C -3.360 171.572 174.900 0.054 0.000 1.403 156 G CA -1.410 43.734 45.100 0.074 0.000 0.864 156 G HN 0.472 nan 8.290 nan 0.000 0.480 157 P HA 0.175 nan 4.420 nan 0.000 0.287 157 P C 0.718 178.039 177.300 0.035 0.000 1.294 157 P CA -0.032 63.091 63.100 0.039 0.000 0.776 157 P CB 2.066 33.784 31.700 0.030 0.000 0.889 158 S N 3.165 118.889 115.700 0.039 0.000 2.399 158 S HA -0.118 4.410 4.470 0.095 0.000 0.231 158 S C 1.627 176.248 174.600 0.036 0.000 1.022 158 S CA 2.152 60.377 58.200 0.043 0.000 0.983 158 S CB -0.938 62.282 63.200 0.032 0.000 0.803 158 S HN 0.633 nan 8.310 nan 0.000 0.480 159 T N -0.713 113.857 114.554 0.026 0.000 3.113 159 T HA 0.165 4.572 4.350 0.095 0.000 0.263 159 T C 0.742 175.447 174.700 0.008 0.000 1.143 159 T CA 0.202 62.312 62.100 0.017 0.000 1.090 159 T CB -0.236 68.640 68.868 0.014 0.000 0.922 159 T HN 0.319 nan 8.240 nan 0.000 0.521 160 R N 1.042 121.545 120.500 0.005 0.000 2.639 160 R HA 0.271 4.669 4.340 0.095 0.000 0.273 160 R C -2.560 173.726 176.300 -0.023 0.000 1.732 160 R CA -1.704 54.388 56.100 -0.013 0.000 1.586 160 R CB 1.406 31.689 30.300 -0.027 0.000 1.263 160 R HN 0.130 nan 8.270 nan 0.000 0.615 161 P HA -0.247 nan 4.420 nan 0.000 0.218 161 P C 1.316 178.519 177.300 -0.163 0.000 1.148 161 P CA 1.158 64.266 63.100 0.015 0.000 0.822 161 P CB 0.318 32.103 31.700 0.142 0.000 0.784 162 E N 0.338 120.466 120.200 -0.120 0.000 2.153 162 E HA -0.207 4.200 4.350 0.095 0.000 0.194 162 E C 1.712 178.194 176.600 -0.196 0.000 0.988 162 E CA 1.284 57.584 56.400 -0.166 0.000 0.811 162 E CB -0.728 28.920 29.700 -0.087 0.000 0.746 162 E HN 0.187 nan 8.360 nan 0.000 0.466 163 R N 0.278 120.693 120.500 -0.142 0.000 2.093 163 R HA 0.048 4.445 4.340 0.095 0.000 0.224 163 R C 2.526 178.734 176.300 -0.154 0.000 1.101 163 R CA 0.672 56.702 56.100 -0.118 0.000 0.979 163 R CB -0.982 29.280 30.300 -0.064 0.000 0.877 163 R HN 0.242 nan 8.270 nan 0.000 0.441 164 L N 1.004 122.119 121.223 -0.180 0.000 2.093 164 L HA -0.066 4.332 4.340 0.095 0.000 0.208 164 L C 2.426 179.067 176.870 -0.381 0.000 1.085 164 L CA 1.608 56.341 54.840 -0.179 0.000 0.755 164 L CB -0.633 41.387 42.059 -0.064 0.000 0.904 164 L HN 0.082 nan 8.230 nan 0.000 0.435 165 S N -0.703 114.547 115.700 -0.751 0.000 2.348 165 S HA -0.264 4.263 4.470 0.095 0.000 0.221 165 S C 2.282 176.638 174.600 -0.407 0.000 1.033 165 S CA 1.466 59.076 58.200 -0.984 0.000 1.010 165 S CB -0.328 62.227 63.200 -1.075 0.000 0.891 165 S HN 0.487 nan 8.310 nan 0.000 0.442 166 R N 0.838 121.166 120.500 -0.287 0.000 2.091 166 R HA -0.041 4.357 4.340 0.095 0.000 0.238 166 R C 2.197 178.413 176.300 -0.141 0.000 1.136 166 R CA 1.767 57.767 56.100 -0.166 0.000 0.959 166 R CB -1.225 29.003 30.300 -0.121 0.000 0.856 166 R HN 0.481 nan 8.270 nan 0.000 0.437 167 L N 0.674 121.812 121.223 -0.142 0.000 1.989 167 L HA -0.152 4.245 4.340 0.095 0.000 0.211 167 L C 2.304 179.080 176.870 -0.157 0.000 1.071 167 L CA 2.273 57.035 54.840 -0.130 0.000 0.749 167 L CB -0.881 41.123 42.059 -0.091 0.000 0.890 167 L HN 0.197 nan 8.230 nan 0.000 0.431 168 R N 0.294 120.717 120.500 -0.129 0.000 2.091 168 R HA -0.188 4.209 4.340 0.095 0.000 0.238 168 R C 2.090 178.342 176.300 -0.080 0.000 1.136 168 R CA 2.076 58.128 56.100 -0.080 0.000 0.959 168 R CB -0.688 29.621 30.300 0.015 0.000 0.856 168 R HN 0.629 nan 8.270 nan 0.000 0.437 169 E N -0.178 119.971 120.200 -0.084 0.000 2.038 169 E HA -0.195 4.212 4.350 0.095 0.000 0.195 169 E C 2.089 178.642 176.600 -0.079 0.000 1.000 169 E CA 1.860 58.221 56.400 -0.064 0.000 0.803 169 E CB -0.262 29.399 29.700 -0.065 0.000 0.750 169 E HN 0.377 nan 8.360 nan 0.000 0.448 170 I N 1.294 121.801 120.570 -0.106 0.000 2.226 170 I HA -0.237 3.990 4.170 0.095 0.000 0.245 170 I C 2.566 178.595 176.117 -0.148 0.000 1.100 170 I CA 1.049 62.283 61.300 -0.110 0.000 1.374 170 I CB -0.310 37.621 38.000 -0.114 0.000 1.057 170 I HN 0.222 nan 8.210 nan 0.000 0.413 171 I N -1.481 118.948 120.570 -0.235 0.000 3.226 171 I HA 0.353 4.581 4.170 0.095 0.000 0.277 171 I C 1.050 177.083 176.117 -0.140 0.000 1.243 171 I CA 0.393 61.503 61.300 -0.316 0.000 1.459 171 I CB -0.588 36.965 38.000 -0.745 0.000 1.093 171 I HN 0.226 nan 8.210 nan 0.000 0.453 172 G N 1.673 110.419 108.800 -0.090 0.000 2.746 172 G HA2 -0.200 3.817 3.960 0.095 0.000 0.685 172 G HA3 -0.200 3.817 3.960 0.095 0.000 0.685 172 G C -0.001 174.896 174.900 -0.005 0.000 1.350 172 G CA -0.057 45.025 45.100 -0.030 0.000 0.837 172 G HN 0.242 nan 8.290 nan 0.000 0.564 173 Q N -0.311 119.499 119.800 0.017 0.000 2.297 173 Q HA -0.004 4.393 4.340 0.095 0.000 0.204 173 Q C 1.915 177.947 176.000 0.054 0.000 0.962 173 Q CA 1.789 57.614 55.803 0.036 0.000 0.879 173 Q CB -0.058 28.701 28.738 0.035 0.000 0.947 173 Q HN 0.665 nan 8.270 nan 0.000 0.462 174 D N 0.072 120.502 120.400 0.051 0.000 2.289 174 D HA 0.017 4.714 4.640 0.095 0.000 0.207 174 D C 0.296 176.657 176.300 0.102 0.000 0.966 174 D CA 0.264 54.304 54.000 0.066 0.000 0.868 174 D CB 0.232 41.061 40.800 0.047 0.000 0.943 174 D HN -0.034 nan 8.370 nan 0.000 0.514 175 S N 0.147 115.912 115.700 0.108 0.000 2.593 175 S HA 0.205 4.732 4.470 0.095 0.000 0.269 175 S C -0.189 174.554 174.600 0.239 0.000 1.334 175 S CA -0.491 57.818 58.200 0.182 0.000 1.015 175 S CB 0.753 64.052 63.200 0.166 0.000 0.912 175 S HN 0.058 nan 8.310 nan 0.000 0.541 176 F N 2.422 122.432 119.950 0.100 0.000 2.415 176 F HA 0.638 5.221 4.527 0.093 0.000 0.348 176 F C -0.811 175.082 175.800 0.155 0.000 1.119 176 F CA -1.247 56.800 58.000 0.078 0.000 1.069 176 F CB 0.876 39.870 39.000 -0.012 0.000 1.124 176 F HN 0.309 nan 8.300 nan 0.000 0.472 177 L N 8.736 129.719 121.223 -0.399 0.000 2.376 177 L HA 0.650 5.048 4.340 0.095 0.000 0.275 177 L C -1.171 175.520 176.870 -0.297 0.000 0.987 177 L CA -0.678 54.060 54.840 -0.170 0.000 0.828 177 L CB 1.361 43.394 42.059 -0.044 0.000 1.249 177 L HN 0.573 nan 8.230 nan 0.000 0.409 178 I N 0.903 121.417 120.570 -0.092 0.000 2.846 178 I HA 0.859 5.086 4.170 0.095 0.000 0.307 178 I C -0.701 175.415 176.117 -0.002 0.000 1.053 178 I CA -0.646 60.603 61.300 -0.085 0.000 1.050 178 I CB 2.275 40.256 38.000 -0.032 0.000 1.239 178 I HN 0.608 nan 8.210 nan 0.000 0.439 179 S N 4.853 120.548 115.700 -0.007 0.000 2.736 179 S HA 0.636 5.163 4.470 0.095 0.000 0.285 179 S C -2.851 171.756 174.600 0.011 0.000 1.163 179 S CA -1.021 57.190 58.200 0.017 0.000 1.025 179 S CB 1.724 64.942 63.200 0.030 0.000 1.030 179 S HN 0.651 nan 8.310 nan 0.000 0.486 180 P HA 0.589 nan 4.420 nan 0.000 0.281 180 P C 0.617 177.932 177.300 0.024 0.000 1.281 180 P CA 0.244 63.352 63.100 0.014 0.000 0.811 180 P CB 0.956 32.664 31.700 0.013 0.000 1.154 181 G N -1.633 107.178 108.800 0.019 0.000 2.163 181 G HA2 -0.144 3.873 3.960 0.095 0.000 0.213 181 G HA3 -0.144 3.873 3.960 0.095 0.000 0.213 181 G C -0.297 174.608 174.900 0.009 0.000 0.991 181 G CA -0.177 44.935 45.100 0.021 0.000 0.653 181 G HN 0.492 nan 8.290 nan 0.000 0.518 182 V N 0.806 120.720 119.914 -0.000 0.000 2.498 182 V HA 0.685 4.862 4.120 0.095 0.000 0.279 182 V C 1.505 177.585 176.094 -0.024 0.000 1.048 182 V CA 1.187 63.482 62.300 -0.008 0.000 0.967 182 V CB 0.548 32.365 31.823 -0.010 0.000 0.988 182 V HN 1.959 nan 8.190 nan 0.000 0.473 183 G N 4.941 113.725 108.800 -0.026 0.000 3.298 183 G HA2 -0.191 3.826 3.960 0.095 0.000 0.260 183 G HA3 -0.191 3.826 3.960 0.095 0.000 0.260 183 G C 1.130 176.007 174.900 -0.038 0.000 1.681 183 G CA 0.283 45.359 45.100 -0.040 0.000 1.094 183 G HN 1.313 nan 8.290 nan 0.000 0.575 184 A N -0.043 122.746 122.820 -0.052 0.000 1.940 184 A HA 0.033 4.410 4.320 0.095 0.000 0.219 184 A C 2.187 179.759 177.584 -0.021 0.000 1.176 184 A CA 2.518 54.528 52.037 -0.046 0.000 0.631 184 A CB -0.478 18.483 19.000 -0.065 0.000 0.814 184 A HN 0.748 nan 8.150 nan 0.000 0.446 185 Q N -2.143 117.651 119.800 -0.010 0.000 2.360 185 Q HA 0.302 4.700 4.340 0.095 0.000 0.202 185 Q C 1.092 177.095 176.000 0.005 0.000 0.915 185 Q CA 0.394 56.201 55.803 0.006 0.000 0.943 185 Q CB 0.364 29.115 28.738 0.022 0.000 1.064 185 Q HN 0.869 nan 8.270 nan 0.000 0.511 186 G N 0.279 109.077 108.800 -0.003 0.000 2.184 186 G HA2 -0.198 3.819 3.960 0.095 0.000 0.206 186 G HA3 -0.198 3.819 3.960 0.095 0.000 0.206 186 G C 0.373 175.273 174.900 0.001 0.000 0.995 186 G CA -0.500 44.598 45.100 -0.002 0.000 0.651 186 G HN 0.496 nan 8.290 nan 0.000 0.511 187 G N -0.062 108.740 108.800 0.004 0.000 2.491 187 G HA2 0.447 4.464 3.960 0.095 0.000 0.242 187 G HA3 0.447 4.464 3.960 0.095 0.000 0.242 187 G C -0.431 174.471 174.900 0.004 0.000 1.266 187 G CA 0.612 45.718 45.100 0.010 0.000 0.844 187 G HN 0.409 nan 8.290 nan 0.000 0.571 188 D N 1.481 121.886 120.400 0.008 0.000 2.198 188 D HA 0.398 5.095 4.640 0.095 0.000 0.245 188 D C -1.325 174.974 176.300 -0.002 0.000 1.079 188 D CA -1.819 52.181 54.000 -0.000 0.000 0.854 188 D CB 2.148 42.949 40.800 0.002 0.000 1.148 188 D HN 0.017 nan 8.370 nan 0.000 0.456 189 P HA -0.074 nan 4.420 nan 0.000 0.214 189 P C 1.345 178.631 177.300 -0.022 0.000 1.163 189 P CA 1.254 64.345 63.100 -0.016 0.000 0.883 189 P CB 0.049 31.736 31.700 -0.022 0.000 0.788 190 G N -0.071 108.712 108.800 -0.029 0.000 2.480 190 G HA2 -0.297 3.720 3.960 0.095 0.000 0.216 190 G HA3 -0.297 3.720 3.960 0.095 0.000 0.216 190 G C 1.513 176.375 174.900 -0.064 0.000 1.200 190 G CA 1.031 46.104 45.100 -0.044 0.000 0.782 190 G HN 0.261 nan 8.290 nan 0.000 0.554 191 E N -0.417 119.759 120.200 -0.041 0.000 2.065 191 E HA -0.158 4.249 4.350 0.095 0.000 0.201 191 E C 2.825 179.404 176.600 -0.035 0.000 1.016 191 E CA 1.839 58.220 56.400 -0.032 0.000 0.818 191 E CB -0.280 29.437 29.700 0.029 0.000 0.749 191 E HN 0.370 nan 8.360 nan 0.000 0.453 192 T N 1.078 115.641 114.554 0.015 0.000 2.746 192 T HA -0.118 4.289 4.350 0.095 0.000 0.267 192 T C 1.746 176.449 174.700 0.005 0.000 1.039 192 T CA 0.820 62.958 62.100 0.064 0.000 1.142 192 T CB -0.119 68.777 68.868 0.047 0.000 0.866 192 T HN 0.099 nan 8.240 nan 0.000 0.444 193 L N 0.551 121.739 121.223 -0.058 0.000 2.610 193 L HA 0.082 4.479 4.340 0.095 0.000 0.232 193 L C 2.526 179.289 176.870 -0.178 0.000 1.149 193 L CA 0.425 55.217 54.840 -0.079 0.000 0.872 193 L CB -0.323 41.703 42.059 -0.055 0.000 0.992 193 L HN 0.196 nan 8.230 nan 0.000 0.447 194 R N -0.425 119.862 120.500 -0.355 0.000 2.096 194 R HA -0.134 4.263 4.340 0.095 0.000 0.235 194 R C 1.621 177.509 176.300 -0.686 0.000 1.127 194 R CA 1.589 57.292 56.100 -0.662 0.000 0.968 194 R CB -0.157 29.431 30.300 -1.187 0.000 0.861 194 R HN 0.308 nan 8.270 nan 0.000 0.440 195 F N -0.293 119.646 119.950 -0.018 0.000 2.557 195 F HA 0.349 4.932 4.527 0.094 0.000 0.278 195 F C 1.134 176.911 175.800 -0.038 0.000 1.051 195 F CA -0.540 57.445 58.000 -0.025 0.000 1.357 195 F CB -0.105 38.879 39.000 -0.026 0.000 1.104 195 F HN -0.118 nan 8.300 nan 0.000 0.654 196 A N 0.983 123.878 122.820 0.125 0.000 2.388 196 A HA 0.116 4.493 4.320 0.095 0.000 0.257 196 A C 0.854 178.413 177.584 -0.043 0.000 1.095 196 A CA -0.284 51.761 52.037 0.014 0.000 0.791 196 A CB 0.029 19.032 19.000 0.005 0.000 1.029 196 A HN 0.318 nan 8.150 nan 0.000 0.489 197 D N 0.676 120.999 120.400 -0.129 0.000 2.178 197 D HA 0.127 4.824 4.640 0.095 0.000 0.202 197 D C 0.749 177.020 176.300 -0.049 0.000 0.974 197 D CA 1.962 55.905 54.000 -0.095 0.000 0.841 197 D CB 0.181 40.843 40.800 -0.229 0.000 0.953 197 D HN 0.693 nan 8.370 nan 0.000 0.478 198 A N 0.304 123.055 122.820 -0.116 0.000 2.572 198 A HA 0.596 4.973 4.320 0.095 0.000 0.295 198 A C -0.826 176.741 177.584 -0.028 0.000 1.072 198 A CA -0.813 51.213 52.037 -0.019 0.000 0.691 198 A CB 1.307 20.344 19.000 0.061 0.000 1.291 198 A HN 0.110 nan 8.150 nan 0.000 0.404 199 I N -0.953 119.617 120.570 -0.001 0.000 2.525 199 I HA 0.754 4.982 4.170 0.095 0.000 0.301 199 I C -0.854 175.263 176.117 0.000 0.000 0.992 199 I CA -0.859 60.440 61.300 -0.003 0.000 1.162 199 I CB 1.568 39.567 38.000 -0.001 0.000 1.332 199 I HN 0.479 nan 8.210 nan 0.000 0.458 200 I N 5.222 125.789 120.570 -0.006 0.000 2.359 200 I HA 0.480 4.707 4.170 0.095 0.000 0.294 200 I C -0.739 175.376 176.117 -0.003 0.000 0.987 200 I CA -0.839 60.456 61.300 -0.007 0.000 1.225 200 I CB 1.947 39.936 38.000 -0.020 0.000 1.366 200 I HN 0.355 nan 8.210 nan 0.000 0.466 201 V N 5.556 125.471 119.914 0.002 0.000 2.569 201 V HA 0.493 4.670 4.120 0.095 0.000 0.301 201 V C 0.449 176.544 176.094 0.002 0.000 1.044 201 V CA -0.311 61.982 62.300 -0.012 0.000 0.874 201 V CB 1.402 33.210 31.823 -0.024 0.000 1.002 201 V HN 0.971 nan 8.190 nan 0.000 0.424 202 G N 3.242 112.023 108.800 -0.031 0.000 2.534 202 G HA2 0.099 4.117 3.960 0.095 0.000 0.224 202 G HA3 0.099 4.117 3.960 0.095 0.000 0.224 202 G C 1.111 175.683 174.900 -0.547 0.000 1.822 202 G CA -0.062 45.026 45.100 -0.019 0.000 0.805 202 G HN 0.538 nan 8.290 nan 0.000 0.649 203 R N 0.663 120.741 120.500 -0.703 0.000 2.105 203 R HA -0.033 4.364 4.340 0.095 0.000 0.239 203 R C 2.847 178.857 176.300 -0.484 0.000 1.135 203 R CA 1.506 57.070 56.100 -0.893 0.000 0.967 203 R CB -0.304 29.732 30.300 -0.440 0.000 0.861 203 R HN 0.294 nan 8.270 nan 0.000 0.442 204 S N 0.419 115.952 115.700 -0.278 0.000 2.419 204 S HA -0.088 4.439 4.470 0.095 0.000 0.235 204 S C 1.778 176.293 174.600 -0.142 0.000 1.019 204 S CA 1.012 59.112 58.200 -0.165 0.000 0.982 204 S CB -0.065 63.068 63.200 -0.111 0.000 0.789 204 S HN 0.246 nan 8.310 nan 0.000 0.490 205 I N -0.085 120.392 120.570 -0.156 0.000 2.681 205 I HA -0.027 4.200 4.170 0.095 0.000 0.247 205 I C 2.162 178.261 176.117 -0.030 0.000 1.091 205 I CA 0.619 61.876 61.300 -0.072 0.000 1.442 205 I CB -0.376 37.614 38.000 -0.017 0.000 1.219 205 I HN 0.359 nan 8.210 nan 0.000 0.451 206 Y N 0.842 121.142 120.300 0.000 0.000 2.571 206 Y HA 0.154 4.764 4.550 0.100 0.000 0.294 206 Y C 1.659 177.565 175.900 0.009 0.000 1.141 206 Y CA 0.706 58.811 58.100 0.008 0.000 1.308 206 Y CB -0.916 37.556 38.460 0.020 0.000 1.002 206 Y HN 0.050 nan 8.280 nan 0.000 0.551 207 L N 0.611 121.805 121.223 -0.048 0.000 2.607 207 L HA 0.451 4.848 4.340 0.095 0.000 0.228 207 L C 1.258 178.127 176.870 -0.001 0.000 1.123 207 L CA -0.167 54.683 54.840 0.017 0.000 0.890 207 L CB -0.293 41.728 42.059 -0.064 0.000 1.103 207 L HN 0.262 nan 8.230 nan 0.000 0.468 208 A N 0.038 122.848 122.820 -0.016 0.000 2.445 208 A HA 0.036 4.413 4.320 0.095 0.000 0.242 208 A C 0.784 178.374 177.584 0.009 0.000 1.075 208 A CA -0.289 51.740 52.037 -0.014 0.000 0.777 208 A CB 0.272 19.256 19.000 -0.026 0.000 1.013 208 A HN 0.153 nan 8.150 nan 0.000 0.493 209 D N 0.305 120.708 120.400 0.005 0.000 2.149 209 D HA -0.104 4.593 4.640 0.095 0.000 0.198 209 D C 0.276 176.585 176.300 0.014 0.000 0.990 209 D CA 1.624 55.631 54.000 0.011 0.000 0.839 209 D CB 0.095 40.899 40.800 0.006 0.000 0.948 209 D HN 0.522 nan 8.370 nan 0.000 0.460 210 N N -0.449 118.254 118.700 0.006 0.000 2.804 210 N HA 0.147 4.944 4.740 0.095 0.000 0.251 210 N C -2.215 173.297 175.510 0.003 0.000 1.250 210 N CA -1.863 51.192 53.050 0.008 0.000 0.820 210 N CB 1.661 40.150 38.487 0.004 0.000 1.156 210 N HN -0.250 nan 8.380 nan 0.000 0.512 211 P HA -0.123 nan 4.420 nan 0.000 0.216 211 P C 0.994 178.291 177.300 -0.004 0.000 1.150 211 P CA 1.363 64.471 63.100 0.013 0.000 0.843 211 P CB 0.373 32.097 31.700 0.041 0.000 0.787 212 A N -0.113 122.721 122.820 0.024 0.000 1.902 212 A HA -0.121 4.256 4.320 0.095 0.000 0.217 212 A C 2.333 179.862 177.584 -0.090 0.000 1.181 212 A CA 2.105 54.169 52.037 0.045 0.000 0.623 212 A CB -1.606 17.494 19.000 0.166 0.000 0.818 212 A HN 0.197 nan 8.150 nan 0.000 0.443 213 A N -0.162 122.626 122.820 -0.053 0.000 1.933 213 A HA 0.142 4.519 4.320 0.095 0.000 0.218 213 A C 2.486 179.995 177.584 -0.125 0.000 1.175 213 A CA 2.122 54.107 52.037 -0.086 0.000 0.628 213 A CB -0.955 18.021 19.000 -0.040 0.000 0.814 213 A HN 1.043 nan 8.150 nan 0.000 0.444 214 A N -0.171 122.590 122.820 -0.099 0.000 1.898 214 A HA 0.184 4.561 4.320 0.095 0.000 0.216 214 A C 2.516 180.015 177.584 -0.142 0.000 1.181 214 A CA 2.049 54.027 52.037 -0.099 0.000 0.620 214 A CB -1.019 17.938 19.000 -0.071 0.000 0.819 214 A HN 1.027 nan 8.150 nan 0.000 0.442 215 A N -0.053 122.659 122.820 -0.181 0.000 1.877 215 A HA 0.157 4.534 4.320 0.095 0.000 0.216 215 A C 2.534 179.875 177.584 -0.405 0.000 1.186 215 A CA 2.171 54.065 52.037 -0.238 0.000 0.620 215 A CB -1.133 17.751 19.000 -0.193 0.000 0.822 215 A HN 1.094 nan 8.150 nan 0.000 0.443 216 A N -0.429 122.002 122.820 -0.649 0.000 1.908 216 A HA 0.051 4.429 4.320 0.095 0.000 0.218 216 A C 2.438 179.856 177.584 -0.276 0.000 1.181 216 A CA 2.136 53.792 52.037 -0.635 0.000 0.627 216 A CB -1.490 17.179 19.000 -0.552 0.000 0.818 216 A HN 0.779 nan 8.150 nan 0.000 0.445 217 G N -0.029 108.652 108.800 -0.198 0.000 2.446 217 G HA2 -0.215 3.802 3.960 0.095 0.000 0.217 217 G HA3 -0.215 3.802 3.960 0.095 0.000 0.217 217 G C 1.537 176.378 174.900 -0.098 0.000 1.168 217 G CA 1.190 46.220 45.100 -0.117 0.000 0.771 217 G HN 0.492 nan 8.290 nan 0.000 0.551 218 I N 0.459 120.965 120.570 -0.108 0.000 2.226 218 I HA -0.118 4.109 4.170 0.095 0.000 0.245 218 I C 2.671 178.749 176.117 -0.065 0.000 1.100 218 I CA 0.773 62.028 61.300 -0.076 0.000 1.374 218 I CB -0.178 37.779 38.000 -0.071 0.000 1.057 218 I HN 0.152 nan 8.210 nan 0.000 0.413 219 I N 0.199 120.718 120.570 -0.085 0.000 2.179 219 I HA -0.267 3.961 4.170 0.095 0.000 0.242 219 I C 2.675 178.772 176.117 -0.033 0.000 1.088 219 I CA 1.262 62.533 61.300 -0.048 0.000 1.357 219 I CB -0.448 37.526 38.000 -0.044 0.000 1.051 219 I HN 0.277 nan 8.210 nan 0.000 0.409 220 E N 1.113 121.283 120.200 -0.050 0.000 2.118 220 E HA -0.164 4.243 4.350 0.095 0.000 0.195 220 E C 1.383 177.967 176.600 -0.026 0.000 0.992 220 E CA 1.126 57.508 56.400 -0.030 0.000 0.804 220 E CB 0.053 29.731 29.700 -0.036 0.000 0.741 220 E HN 0.494 nan 8.360 nan 0.000 0.458 221 S N 0.000 115.680 115.700 -0.033 0.000 2.498 221 S HA 0.000 4.527 4.470 0.095 0.000 0.327 221 S CA 0.000 58.183 58.200 -0.029 0.000 1.107 221 S CB 0.000 63.181 63.200 -0.032 0.000 0.593 221 S HN 0.000 nan 8.310 nan 0.000 0.517