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 2vxs_1_L DATA FIRST_RESID 1 DATA SEQUENCE NFMLTQPHSX VSESPGKTVT IScTRSSLAN YYVQWYQQRP GSSPTIVIFA DATA SEQUENCE NNQRPSGVPD RFSGSIDSNS ASLTISGLKT EDEADYYcQT YDPYSVVFGG DATA SEQUENCE GTKLTVLGQP KAAPSVTLFP PSSEELQANK ATLVcLISDF YPGAVTVAWK DATA SEQUENCE ADSSPVKAGV ETTTPSKQSN NKYAASSYLS LTPEQWKSHR SYScQVTHEG DATA SEQUENCE STVEKTVAPT 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.589 175.510 0.131 0.000 1.280 1 N CA 0.000 53.081 53.050 0.052 0.000 0.885 1 N CB 0.000 38.478 38.487 -0.015 0.000 1.341 2 F N -1.187 118.758 119.950 -0.009 0.000 2.645 2 F HA 0.864 5.391 4.527 0.000 0.000 0.310 2 F C -0.251 175.549 175.800 -0.000 0.000 1.102 2 F CA -1.119 56.873 58.000 -0.014 0.000 0.952 2 F CB 1.466 40.441 39.000 -0.040 0.000 1.326 2 F HN 0.905 nan 8.300 nan 0.000 0.456 3 M N 2.752 122.434 119.600 0.138 0.000 2.724 3 M HA 0.776 5.256 4.480 -0.000 0.000 0.310 3 M C -2.187 174.235 176.300 0.203 0.000 1.217 3 M CA -0.811 54.526 55.300 0.062 0.000 0.894 3 M CB 2.608 35.236 32.600 0.047 0.000 1.719 3 M HN 0.755 nan 8.290 nan 0.000 0.479 4 L N 2.039 123.346 121.223 0.140 0.000 2.376 4 L HA 0.515 4.855 4.340 -0.000 0.000 0.275 4 L C -0.939 175.996 176.870 0.108 0.000 0.987 4 L CA -0.517 54.413 54.840 0.151 0.000 0.828 4 L CB 2.411 44.563 42.059 0.155 0.000 1.249 4 L HN 0.856 nan 8.230 nan 0.000 0.409 5 T N 1.777 116.386 114.554 0.090 0.000 2.772 5 T HA 0.494 4.844 4.350 -0.000 0.000 0.288 5 T C -0.491 174.254 174.700 0.075 0.000 0.994 5 T CA -0.777 61.365 62.100 0.070 0.000 0.951 5 T CB 1.290 70.184 68.868 0.045 0.000 0.933 5 T HN 0.558 nan 8.240 nan 0.000 0.447 6 Q N 2.200 122.047 119.800 0.079 0.000 2.387 6 Q HA 0.668 5.008 4.340 -0.000 0.000 0.273 6 Q C -2.911 173.109 176.000 0.033 0.000 1.089 6 Q CA -2.674 53.188 55.803 0.098 0.000 0.824 6 Q CB 1.222 30.063 28.738 0.172 0.000 1.367 6 Q HN 0.269 nan 8.270 nan 0.000 0.443 7 P HA 0.043 nan 4.420 nan 0.000 0.271 7 P C -0.412 176.907 177.300 0.032 0.000 1.218 7 P CA 0.076 63.158 63.100 -0.029 0.000 0.780 7 P CB 0.658 32.364 31.700 0.010 0.000 0.901 8 H N -0.206 118.894 119.070 0.050 0.000 2.489 8 H HA -0.018 4.538 4.556 -0.000 0.000 0.293 8 H C 1.088 176.444 175.328 0.047 0.000 1.066 8 H CA 0.882 56.956 56.048 0.044 0.000 1.305 8 H CB 0.315 30.103 29.762 0.043 0.000 1.386 8 H HN 0.600 nan 8.280 nan 0.000 0.551 12 S N 3.301 119.023 115.700 0.036 0.000 2.537 12 S HA 0.926 5.396 4.470 -0.000 0.000 0.301 12 S C -0.825 173.785 174.600 0.018 0.000 1.092 12 S CA -0.631 57.592 58.200 0.039 0.000 1.048 12 S CB 2.219 65.448 63.200 0.048 0.000 1.053 12 S HN 0.725 nan 8.310 nan 0.000 0.501 13 E N 0.595 120.804 120.200 0.015 0.000 2.439 13 E HA 0.409 4.759 4.350 -0.000 0.000 0.279 13 E C -1.279 175.323 176.600 0.003 0.000 1.077 13 E CA -0.466 55.934 56.400 -0.001 0.000 0.849 13 E CB 1.976 31.660 29.700 -0.026 0.000 1.408 13 E HN 0.648 nan 8.360 nan 0.000 0.457 14 S N 0.155 115.852 115.700 -0.006 0.000 2.608 14 S HA 0.732 5.202 4.470 -0.000 0.000 0.291 14 S C -2.605 171.985 174.600 -0.017 0.000 1.146 14 S CA -1.435 56.764 58.200 -0.003 0.000 1.043 14 S CB 1.316 64.517 63.200 0.000 0.000 1.037 14 S HN 0.158 nan 8.310 nan 0.000 0.520 15 P HA 0.244 nan 4.420 nan 0.000 0.264 15 P C 1.150 178.432 177.300 -0.031 0.000 1.183 15 P CA 1.424 64.509 63.100 -0.024 0.000 0.763 15 P CB 0.095 31.784 31.700 -0.019 0.000 0.807 16 G N 1.677 110.451 108.800 -0.043 0.000 2.284 16 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.230 16 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.230 16 G C 0.273 175.140 174.900 -0.055 0.000 1.021 16 G CA -0.119 44.954 45.100 -0.046 0.000 0.619 16 G HN 0.545 nan 8.290 nan 0.000 0.510 17 K N 0.446 120.813 120.400 -0.055 0.000 2.179 17 K HA 0.575 4.895 4.320 -0.000 0.000 0.238 17 K C -0.213 176.336 176.600 -0.086 0.000 1.033 17 K CA -0.136 56.115 56.287 -0.060 0.000 0.926 17 K CB 0.537 33.009 32.500 -0.047 0.000 1.151 17 K HN 0.092 nan 8.250 nan 0.000 0.492 18 T N 1.478 115.980 114.554 -0.086 0.000 2.799 18 T HA 0.313 4.663 4.350 -0.000 0.000 0.286 18 T C -0.324 174.310 174.700 -0.110 0.000 0.973 18 T CA -0.785 61.248 62.100 -0.112 0.000 1.035 18 T CB 0.909 69.717 68.868 -0.101 0.000 0.932 18 T HN 0.386 nan 8.240 nan 0.000 0.469 19 V N 1.079 120.906 119.914 -0.144 0.000 2.667 19 V HA 0.919 5.039 4.120 -0.000 0.000 0.308 19 V C 0.002 175.994 176.094 -0.170 0.000 1.048 19 V CA -0.752 61.465 62.300 -0.138 0.000 0.928 19 V CB 1.753 33.490 31.823 -0.145 0.000 1.004 19 V HN 0.839 nan 8.190 nan 0.000 0.444 20 T N 4.216 118.686 114.554 -0.139 0.000 2.879 20 T HA 0.716 5.066 4.350 -0.000 0.000 0.290 20 T C -0.938 173.684 174.700 -0.131 0.000 0.993 20 T CA -0.431 61.575 62.100 -0.156 0.000 0.975 20 T CB 0.806 69.603 68.868 -0.117 0.000 0.981 20 T HN 0.687 nan 8.240 nan 0.000 0.439 21 I N 4.762 125.221 120.570 -0.186 0.000 2.362 21 I HA 0.444 4.614 4.170 -0.000 0.000 0.289 21 I C 0.529 176.647 176.117 0.001 0.000 0.994 21 I CA -0.732 60.513 61.300 -0.092 0.000 1.158 21 I CB 1.911 39.841 38.000 -0.118 0.000 1.315 21 I HN 0.739 nan 8.210 nan 0.000 0.451 22 S N 5.059 120.832 115.700 0.122 0.000 2.704 22 S HA 0.728 5.198 4.470 -0.000 0.000 0.305 22 S C -0.684 174.093 174.600 0.295 0.000 1.107 22 S CA -0.690 57.640 58.200 0.216 0.000 0.993 22 S CB 2.179 65.447 63.200 0.113 0.000 1.110 22 S HN 0.789 nan 8.310 nan 0.000 0.534 23 c N 2.306 121.068 118.600 0.270 0.000 2.727 23 c HA 0.682 5.252 4.570 -0.000 0.000 0.369 23 c C -0.613 173.541 174.090 0.107 0.000 1.067 23 c CA -0.133 56.303 56.329 0.177 0.000 1.273 23 c CB -0.011 42.560 42.510 0.102 0.000 1.778 23 c HN 0.957 nan 8.230 nan 0.000 0.467 24 T N 5.407 120.010 114.554 0.082 0.000 2.795 24 T HA 0.429 4.779 4.350 -0.000 0.000 0.282 24 T C -0.118 174.620 174.700 0.063 0.000 0.980 24 T CA -0.261 61.875 62.100 0.061 0.000 1.012 24 T CB 0.955 69.855 68.868 0.052 0.000 0.936 24 T HN 0.786 nan 8.240 nan 0.000 0.457 25 R N 2.159 122.680 120.500 0.035 0.000 2.265 25 R HA 0.215 4.555 4.340 -0.000 0.000 0.314 25 R C 1.394 177.721 176.300 0.045 0.000 1.053 25 R CA -0.249 55.870 56.100 0.031 0.000 0.931 25 R CB 0.467 30.697 30.300 -0.117 0.000 1.024 25 R HN 0.787 nan 8.270 nan 0.000 0.457 26 S N 1.703 117.476 115.700 0.121 0.000 2.595 26 S HA -0.069 4.401 4.470 -0.000 0.000 0.235 26 S C 0.677 175.318 174.600 0.070 0.000 0.974 26 S CA 0.015 58.275 58.200 0.100 0.000 0.942 26 S CB 0.135 63.414 63.200 0.131 0.000 0.766 26 S HN 0.385 nan 8.310 nan 0.000 0.536 27 S N 1.131 116.822 115.700 -0.014 0.000 2.399 27 S HA 0.373 4.843 4.470 -0.000 0.000 0.301 27 S C 0.777 175.341 174.600 -0.060 0.000 1.093 27 S CA -0.820 57.350 58.200 -0.050 0.000 1.077 27 S CB 0.434 63.592 63.200 -0.070 0.000 0.980 27 S HN 0.521 nan 8.310 nan 0.000 0.494 28 L N 6.263 127.437 121.223 -0.080 0.000 2.034 28 L HA -0.175 4.165 4.340 -0.000 0.000 0.217 28 L C 2.360 179.174 176.870 -0.093 0.000 1.077 28 L CA 2.650 57.440 54.840 -0.084 0.000 0.769 28 L CB -0.591 41.430 42.059 -0.063 0.000 0.890 28 L HN 0.779 nan 8.230 nan 0.000 0.435 29 A N -1.077 121.673 122.820 -0.116 0.000 2.172 29 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 29 A C 1.785 179.195 177.584 -0.290 0.000 1.154 29 A CA 1.366 53.311 52.037 -0.153 0.000 0.701 29 A CB -0.728 18.204 19.000 -0.113 0.000 0.789 29 A HN 0.625 nan 8.150 nan 0.000 0.465 30 N N -0.966 117.478 118.700 -0.426 0.000 2.512 30 N HA 0.044 4.784 4.740 -0.000 0.000 0.183 30 N C -0.957 173.848 175.510 -1.175 0.000 1.073 30 N CA 0.744 53.300 53.050 -0.823 0.000 0.911 30 N CB -0.113 37.742 38.487 -1.053 0.000 0.964 30 N HN 0.622 nan 8.380 nan 0.000 0.447 31 Y N -1.446 118.626 120.300 -0.380 0.000 2.441 31 Y HA 0.296 4.846 4.550 0.000 0.000 0.334 31 Y C -0.615 175.088 175.900 -0.328 0.000 1.061 31 Y CA -1.299 56.478 58.100 -0.538 0.000 1.032 31 Y CB 0.328 38.189 38.460 -0.999 0.000 1.266 31 Y HN -0.174 nan 8.280 nan 0.000 0.441 32 Y N 1.252 121.624 120.300 0.120 0.000 2.550 32 Y HA 0.341 4.891 4.550 -0.000 0.000 0.343 32 Y C 0.233 176.217 175.900 0.141 0.000 1.245 32 Y CA -0.573 57.628 58.100 0.167 0.000 1.462 32 Y CB 0.512 39.130 38.460 0.264 0.000 1.340 32 Y HN 0.309 nan 8.280 nan 0.000 0.604 33 V N 3.905 123.983 119.914 0.274 0.000 2.448 33 V HA 0.353 4.473 4.120 -0.000 0.000 0.295 33 V C -0.532 175.568 176.094 0.010 0.000 1.025 33 V CA -0.912 61.429 62.300 0.068 0.000 0.859 33 V CB 1.476 33.300 31.823 0.003 0.000 0.988 33 V HN 0.619 nan 8.190 nan 0.000 0.431 34 Q N 2.623 122.349 119.800 -0.124 0.000 2.248 34 Q HA 0.624 4.964 4.340 -0.000 0.000 0.263 34 Q C -1.428 174.271 176.000 -0.502 0.000 1.007 34 Q CA -0.194 55.484 55.803 -0.207 0.000 0.877 34 Q CB 2.120 30.741 28.738 -0.196 0.000 1.315 34 Q HN 0.689 nan 8.270 nan 0.000 0.454 35 W N 1.157 122.230 121.300 -0.378 0.000 2.839 35 W HA 0.535 5.195 4.660 -0.000 0.000 0.334 35 W C -1.195 175.096 176.519 -0.380 0.000 1.064 35 W CA -0.413 56.789 57.345 -0.238 0.000 1.236 35 W CB 1.135 30.597 29.460 0.003 0.000 1.405 35 W HN 0.510 nan 8.180 nan 0.000 0.478 36 Y N 1.430 122.034 120.300 0.506 0.000 2.468 36 Y HA 0.431 4.981 4.550 0.000 0.000 0.342 36 Y C 0.091 176.166 175.900 0.293 0.000 1.021 36 Y CA -1.311 56.997 58.100 0.347 0.000 1.079 36 Y CB 2.057 40.697 38.460 0.300 0.000 1.226 36 Y HN 0.312 nan 8.280 nan 0.000 0.460 37 Q N 2.800 122.731 119.800 0.218 0.000 2.312 37 Q HA 0.410 4.750 4.340 -0.000 0.000 0.263 37 Q C -1.548 174.426 176.000 -0.045 0.000 0.995 37 Q CA -0.880 54.813 55.803 -0.183 0.000 0.853 37 Q CB 1.921 30.479 28.738 -0.299 0.000 1.300 37 Q HN 0.800 nan 8.270 nan 0.000 0.448 38 Q N 3.567 123.322 119.800 -0.075 0.000 2.292 38 Q HA 0.402 4.742 4.340 -0.000 0.000 0.270 38 Q C -1.320 174.658 176.000 -0.037 0.000 1.024 38 Q CA -0.565 55.236 55.803 -0.002 0.000 0.768 38 Q CB 1.537 30.330 28.738 0.091 0.000 1.250 38 Q HN 0.645 nan 8.270 nan 0.000 0.447 39 R N 3.270 123.748 120.500 -0.037 0.000 2.500 39 R HA 0.463 4.803 4.340 -0.000 0.000 0.277 39 R C -2.352 173.938 176.300 -0.016 0.000 1.026 39 R CA -1.943 54.140 56.100 -0.029 0.000 1.058 39 R CB 0.556 30.838 30.300 -0.029 0.000 1.078 39 R HN 0.464 nan 8.270 nan 0.000 0.509 40 P HA -0.027 nan 4.420 nan 0.000 0.264 40 P C 0.415 177.706 177.300 -0.016 0.000 1.193 40 P CA 0.703 63.796 63.100 -0.011 0.000 0.763 40 P CB 0.450 32.135 31.700 -0.024 0.000 0.810 41 G N 1.655 110.448 108.800 -0.012 0.000 2.168 41 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.257 41 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.257 41 G C 0.142 175.027 174.900 -0.025 0.000 0.997 41 G CA 0.300 45.389 45.100 -0.017 0.000 0.708 41 G HN 0.620 nan 8.290 nan 0.000 0.520 42 S N -0.873 114.809 115.700 -0.029 0.000 2.671 42 S HA 0.776 5.246 4.470 -0.000 0.000 0.299 42 S C 0.270 174.841 174.600 -0.049 0.000 1.116 42 S CA -0.262 57.917 58.200 -0.035 0.000 0.912 42 S CB 1.868 65.051 63.200 -0.030 0.000 1.130 42 S HN 0.500 nan 8.310 nan 0.000 0.501 43 S N 2.828 118.496 115.700 -0.054 0.000 2.579 43 S HA 0.294 4.764 4.470 -0.000 0.000 0.275 43 S C -2.261 172.300 174.600 -0.065 0.000 1.345 43 S CA -0.645 57.511 58.200 -0.074 0.000 1.031 43 S CB -0.286 62.873 63.200 -0.068 0.000 0.892 43 S HN 0.431 nan 8.310 nan 0.000 0.529 44 P HA 0.185 nan 4.420 nan 0.000 0.269 44 P C -0.396 176.909 177.300 0.009 0.000 1.215 44 P CA -0.229 62.843 63.100 -0.046 0.000 0.780 44 P CB 0.342 31.947 31.700 -0.159 0.000 0.898 45 T N -1.129 113.483 114.554 0.096 0.000 2.900 45 T HA 0.638 4.988 4.350 -0.000 0.000 0.295 45 T C -0.248 174.599 174.700 0.246 0.000 1.044 45 T CA -1.012 61.156 62.100 0.113 0.000 0.995 45 T CB 0.749 69.642 68.868 0.043 0.000 1.072 45 T HN 0.330 nan 8.240 nan 0.000 0.473 46 I N 2.095 122.818 120.570 0.254 0.000 2.519 46 I HA 0.563 4.733 4.170 -0.000 0.000 0.287 46 I C 0.189 176.383 176.117 0.129 0.000 1.047 46 I CA -0.124 61.345 61.300 0.281 0.000 1.381 46 I CB 1.102 39.271 38.000 0.283 0.000 1.417 46 I HN 0.496 nan 8.210 nan 0.000 0.540 47 V N 6.027 125.998 119.914 0.095 0.000 2.911 47 V HA 0.359 4.479 4.120 -0.000 0.000 0.237 47 V C 0.527 176.660 176.094 0.065 0.000 1.156 47 V CA 0.403 62.704 62.300 0.001 0.000 1.180 47 V CB 0.126 31.939 31.823 -0.016 0.000 0.932 47 V HN 0.637 nan 8.190 nan 0.000 0.483 48 I N 1.071 121.723 120.570 0.137 0.000 2.619 48 I HA 0.456 4.626 4.170 -0.000 0.000 0.292 48 I C -1.125 175.094 176.117 0.171 0.000 1.100 48 I CA -0.537 60.844 61.300 0.135 0.000 1.043 48 I CB 1.972 40.088 38.000 0.194 0.000 1.239 48 I HN 0.293 nan 8.210 nan 0.000 0.420 49 F N 2.634 122.581 119.950 -0.005 0.000 2.603 49 F HA 0.855 5.382 4.527 -0.000 0.000 0.317 49 F C 0.629 176.368 175.800 -0.102 0.000 1.066 49 F CA -1.015 56.954 58.000 -0.051 0.000 0.941 49 F CB 1.688 40.657 39.000 -0.052 0.000 1.291 49 F HN 0.643 nan 8.300 nan 0.000 0.472 50 A N 2.885 125.649 122.820 -0.093 0.000 2.739 50 A HA -0.221 4.099 4.320 -0.000 0.000 0.296 50 A C 0.864 178.277 177.584 -0.285 0.000 1.488 50 A CA 1.104 52.791 52.037 -0.583 0.000 0.746 50 A CB -2.475 15.992 19.000 -0.888 0.000 1.047 50 A HN 1.334 nan 8.150 nan 0.000 0.477 51 N N -1.970 116.757 118.700 0.045 0.000 1.710 51 N HA -0.308 4.432 4.740 -0.000 0.000 0.213 51 N C 0.541 176.094 175.510 0.071 0.000 1.023 51 N CA 2.919 56.050 53.050 0.134 0.000 4.075 51 N CB -1.177 37.428 38.487 0.196 0.000 0.686 51 N HN 1.591 nan 8.380 nan 0.000 0.276 52 N N -0.435 118.226 118.700 -0.064 0.000 2.036 52 N HA 0.033 4.773 4.740 -0.000 0.000 0.228 52 N C -0.841 174.556 175.510 -0.189 0.000 1.368 52 N CA 0.000 53.004 53.050 -0.077 0.000 0.846 52 N CB 0.041 38.507 38.487 -0.036 0.000 1.145 52 N HN 0.152 nan 8.380 nan 0.000 0.502 53 Q N 1.246 120.801 119.800 -0.408 0.000 2.313 53 Q HA 0.153 4.493 4.340 -0.000 0.000 0.266 53 Q C -0.423 175.294 176.000 -0.472 0.000 0.989 53 Q CA 0.223 55.672 55.803 -0.590 0.000 0.890 53 Q CB 1.765 29.796 28.738 -1.178 0.000 1.200 53 Q HN 0.327 nan 8.270 nan 0.000 0.396 54 R N 3.585 123.963 120.500 -0.203 0.000 2.343 54 R HA 0.406 4.746 4.340 -0.000 0.000 0.320 54 R C -2.332 174.015 176.300 0.078 0.000 0.956 54 R CA -1.662 54.421 56.100 -0.029 0.000 0.836 54 R CB 0.818 31.119 30.300 0.002 0.000 1.151 54 R HN 0.309 nan 8.270 nan 0.000 0.450 55 P HA -0.032 nan 4.420 nan 0.000 0.269 55 P C -0.715 176.645 177.300 0.100 0.000 1.209 55 P CA -0.194 63.025 63.100 0.200 0.000 0.776 55 P CB 1.062 32.869 31.700 0.179 0.000 0.876 56 S N 2.217 117.968 115.700 0.085 0.000 2.626 56 S HA 0.219 4.689 4.470 -0.000 0.000 0.303 56 S C 1.408 176.034 174.600 0.044 0.000 1.256 56 S CA 0.847 59.080 58.200 0.055 0.000 1.069 56 S CB -1.305 61.923 63.200 0.046 0.000 0.807 56 S HN 0.965 nan 8.310 nan 0.000 0.500 57 G N 2.710 111.534 108.800 0.040 0.000 2.159 57 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.256 57 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.256 57 G C 0.067 174.985 174.900 0.031 0.000 0.977 57 G CA 0.072 45.193 45.100 0.035 0.000 0.652 57 G HN 1.138 nan 8.290 nan 0.000 0.531 58 V N 2.142 122.074 119.914 0.030 0.000 2.406 58 V HA 0.404 4.524 4.120 -0.000 0.000 0.272 58 V C -1.433 174.710 176.094 0.081 0.000 1.043 58 V CA -1.464 60.838 62.300 0.004 0.000 0.915 58 V CB 1.426 33.221 31.823 -0.046 0.000 0.988 58 V HN 0.120 nan 8.190 nan 0.000 0.466 59 P HA 0.010 nan 4.420 nan 0.000 0.262 59 P C 0.761 178.200 177.300 0.233 0.000 1.182 59 P CA 0.165 63.392 63.100 0.212 0.000 0.761 59 P CB 0.446 32.319 31.700 0.289 0.000 0.795 60 D N 3.443 123.916 120.400 0.121 0.000 2.612 60 D HA -0.264 4.376 4.640 -0.000 0.000 0.191 60 D C 1.350 177.683 176.300 0.055 0.000 1.061 60 D CA 1.699 55.743 54.000 0.073 0.000 0.912 60 D CB 0.069 40.890 40.800 0.035 0.000 0.891 60 D HN 0.478 nan 8.370 nan 0.000 0.463 61 R N -1.307 119.210 120.500 0.028 0.000 2.313 61 R HA 0.103 4.443 4.340 -0.000 0.000 0.199 61 R C 0.307 176.458 176.300 -0.248 0.000 0.958 61 R CA -0.082 55.945 56.100 -0.121 0.000 1.047 61 R CB -0.276 29.908 30.300 -0.193 0.000 0.955 61 R HN 0.105 nan 8.270 nan 0.000 0.481 62 F N 1.829 121.745 119.950 -0.056 0.000 2.408 62 F HA 0.306 4.833 4.527 -0.000 0.000 0.344 62 F C 0.551 176.295 175.800 -0.093 0.000 1.112 62 F CA -0.384 57.565 58.000 -0.086 0.000 1.096 62 F CB 1.635 40.608 39.000 -0.046 0.000 1.129 62 F HN -0.014 nan 8.300 nan 0.000 0.486 63 S N 1.534 117.246 115.700 0.020 0.000 2.537 63 S HA 0.867 5.337 4.470 -0.000 0.000 0.270 63 S C -0.781 173.766 174.600 -0.088 0.000 1.142 63 S CA -0.866 57.318 58.200 -0.026 0.000 0.870 63 S CB 1.596 64.770 63.200 -0.043 0.000 1.112 63 S HN 0.918 nan 8.310 nan 0.000 0.466 64 G N 0.719 109.487 108.800 -0.053 0.000 2.448 64 G HA2 0.740 4.700 3.960 -0.000 0.000 0.324 64 G HA3 0.740 4.700 3.960 -0.000 0.000 0.324 64 G C -0.623 174.292 174.900 0.024 0.000 1.203 64 G CA -0.573 44.509 45.100 -0.029 0.000 0.954 64 G HN 1.533 nan 8.290 nan 0.000 0.480 65 S N -0.336 115.402 115.700 0.064 0.000 2.638 65 S HA 0.795 5.264 4.470 -0.000 0.000 0.274 65 S C -0.597 174.069 174.600 0.109 0.000 1.157 65 S CA -0.851 57.387 58.200 0.063 0.000 0.826 65 S CB 1.580 64.793 63.200 0.022 0.000 1.139 65 S HN 1.320 nan 8.310 nan 0.000 0.474 66 I N -1.371 119.246 120.570 0.078 0.000 2.892 66 I HA 0.889 5.059 4.170 -0.000 0.000 0.306 66 I C -0.910 175.234 176.117 0.044 0.000 1.078 66 I CA -0.572 60.774 61.300 0.075 0.000 1.032 66 I CB 2.106 40.146 38.000 0.067 0.000 1.229 66 I HN 0.713 nan 8.210 nan 0.000 0.435 67 D N 1.458 121.880 120.400 0.037 0.000 3.402 67 D HA 0.308 4.948 4.640 -0.000 0.000 0.287 67 D C 0.602 176.908 176.300 0.009 0.000 1.365 67 D CA 1.082 55.095 54.000 0.021 0.000 1.012 67 D CB 1.370 42.185 40.800 0.025 0.000 1.325 67 D HN 1.023 nan 8.370 nan 0.000 0.627 68 S N 0.191 115.891 115.700 0.000 0.000 2.967 68 S HA -0.401 4.069 4.470 -0.000 0.000 0.297 68 S C 0.518 175.122 174.600 0.007 0.000 1.312 68 S CA 1.934 60.137 58.200 0.005 0.000 1.163 68 S CB -2.270 60.936 63.200 0.010 0.000 1.377 68 S HN 0.806 nan 8.310 nan 0.000 0.724 69 N N 0.365 119.065 118.700 -0.000 0.000 2.740 69 N HA -0.223 4.517 4.740 -0.000 0.000 0.248 69 N C -0.253 175.260 175.510 0.006 0.000 1.062 69 N CA 0.985 54.031 53.050 -0.007 0.000 0.704 69 N CB -1.347 37.131 38.487 -0.015 0.000 0.968 69 N HN 1.353 nan 8.380 nan 0.000 0.547 70 S N -1.276 114.438 115.700 0.024 0.000 2.595 70 S HA 0.897 5.367 4.470 -0.000 0.000 0.281 70 S C -0.461 174.189 174.600 0.084 0.000 1.117 70 S CA -0.269 57.964 58.200 0.054 0.000 0.873 70 S CB 2.800 66.039 63.200 0.065 0.000 1.108 70 S HN 0.461 nan 8.310 nan 0.000 0.477 71 A N 0.801 123.706 122.820 0.141 0.000 2.380 71 A HA 0.910 5.230 4.320 -0.000 0.000 0.315 71 A C -0.331 177.494 177.584 0.401 0.000 1.101 71 A CA -0.799 51.380 52.037 0.238 0.000 0.771 71 A CB 1.806 20.948 19.000 0.236 0.000 1.287 71 A HN 0.875 nan 8.150 nan 0.000 0.436 72 S N -0.315 115.600 115.700 0.359 0.000 2.536 72 S HA 0.632 5.102 4.470 -0.000 0.000 0.287 72 S C -1.605 172.895 174.600 -0.166 0.000 1.101 72 S CA -0.395 57.901 58.200 0.159 0.000 0.950 72 S CB 1.202 64.427 63.200 0.043 0.000 1.056 72 S HN 0.979 nan 8.310 nan 0.000 0.481 73 L N 4.078 124.908 121.223 -0.655 0.000 2.319 73 L HA 0.701 5.041 4.340 -0.000 0.000 0.281 73 L C -0.246 176.316 176.870 -0.513 0.000 1.005 73 L CA 0.173 54.449 54.840 -0.940 0.000 0.828 73 L CB 1.593 42.592 42.059 -1.767 0.000 1.227 73 L HN 0.629 nan 8.230 nan 0.000 0.415 74 T N 6.269 120.611 114.554 -0.353 0.000 2.807 74 T HA 0.666 5.016 4.350 -0.000 0.000 0.279 74 T C -0.551 173.973 174.700 -0.294 0.000 0.993 74 T CA -0.440 61.498 62.100 -0.270 0.000 0.970 74 T CB 0.387 69.146 68.868 -0.182 0.000 0.950 74 T HN 0.478 nan 8.240 nan 0.000 0.441 75 I N 5.112 125.479 120.570 -0.338 0.000 2.390 75 I HA 0.322 4.492 4.170 -0.000 0.000 0.283 75 I C 0.745 176.664 176.117 -0.330 0.000 1.016 75 I CA -0.888 60.135 61.300 -0.462 0.000 1.151 75 I CB 1.538 39.179 38.000 -0.597 0.000 1.293 75 I HN 0.703 nan 8.210 nan 0.000 0.458 76 S N 3.720 119.249 115.700 -0.284 0.000 2.669 76 S HA 0.547 5.017 4.470 -0.000 0.000 0.270 76 S C 1.100 175.584 174.600 -0.192 0.000 1.225 76 S CA 0.056 58.140 58.200 -0.193 0.000 0.991 76 S CB 1.436 64.550 63.200 -0.143 0.000 0.987 76 S HN 1.089 nan 8.310 nan 0.000 0.552 77 G N 0.843 109.564 108.800 -0.132 0.000 2.424 77 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.294 77 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.294 77 G C 0.019 174.844 174.900 -0.125 0.000 0.939 77 G CA 0.112 45.147 45.100 -0.108 0.000 1.143 77 G HN 0.849 nan 8.290 nan 0.000 0.507 78 L N -0.330 120.814 121.223 -0.132 0.000 2.615 78 L HA 0.087 4.427 4.340 -0.000 0.000 0.284 78 L C 0.736 177.560 176.870 -0.076 0.000 1.237 78 L CA 1.377 56.142 54.840 -0.125 0.000 0.905 78 L CB 0.186 42.185 42.059 -0.100 0.000 1.149 78 L HN 0.387 nan 8.230 nan 0.000 0.499 79 K N 2.703 123.069 120.400 -0.057 0.000 2.328 79 K HA 0.160 4.480 4.320 -0.000 0.000 0.246 79 K C 0.613 177.215 176.600 0.003 0.000 0.955 79 K CA -0.622 55.652 56.287 -0.020 0.000 0.817 79 K CB 1.876 34.373 32.500 -0.005 0.000 1.208 79 K HN 0.526 nan 8.250 nan 0.000 0.432 80 T N 1.175 115.727 114.554 -0.003 0.000 2.897 80 T HA -0.108 4.242 4.350 -0.000 0.000 0.271 80 T C 1.062 175.772 174.700 0.017 0.000 1.084 80 T CA 1.588 63.685 62.100 -0.004 0.000 1.123 80 T CB 0.019 68.866 68.868 -0.035 0.000 0.865 80 T HN 0.515 nan 8.240 nan 0.000 0.496 81 E N 0.757 120.977 120.200 0.034 0.000 2.482 81 E HA -0.032 4.318 4.350 -0.000 0.000 0.196 81 E C 1.226 177.897 176.600 0.117 0.000 1.047 81 E CA 0.402 56.836 56.400 0.057 0.000 0.869 81 E CB -0.235 29.498 29.700 0.055 0.000 0.836 81 E HN 0.580 nan 8.360 nan 0.000 0.520 82 D N 1.412 121.900 120.400 0.147 0.000 2.323 82 D HA -0.043 4.597 4.640 -0.000 0.000 0.209 82 D C 0.202 176.677 176.300 0.292 0.000 0.973 82 D CA 0.191 54.351 54.000 0.267 0.000 0.874 82 D CB 0.008 40.926 40.800 0.197 0.000 0.930 82 D HN 0.285 nan 8.370 nan 0.000 0.521 83 E N 0.442 120.748 120.200 0.177 0.000 2.694 83 E HA 0.180 4.530 4.350 -0.000 0.000 0.250 83 E C -0.388 176.303 176.600 0.152 0.000 0.963 83 E CA -0.009 56.489 56.400 0.163 0.000 0.949 83 E CB 0.234 29.989 29.700 0.092 0.000 0.911 83 E HN 0.185 nan 8.360 nan 0.000 0.500 84 A N 4.226 127.152 122.820 0.178 0.000 2.402 84 A HA 0.223 4.543 4.320 -0.000 0.000 0.295 84 A C -1.633 175.981 177.584 0.050 0.000 1.001 84 A CA -0.961 51.100 52.037 0.040 0.000 0.592 84 A CB 0.585 19.515 19.000 -0.118 0.000 1.404 84 A HN 0.533 nan 8.150 nan 0.000 0.493 85 D N -0.175 120.195 120.400 -0.049 0.000 2.264 85 D HA 0.623 5.263 4.640 -0.000 0.000 0.249 85 D C -1.295 174.918 176.300 -0.144 0.000 1.070 85 D CA 0.964 54.966 54.000 0.004 0.000 0.912 85 D CB 0.652 41.502 40.800 0.083 0.000 1.193 85 D HN 0.355 nan 8.370 nan 0.000 0.427 86 Y N 0.532 120.870 120.300 0.063 0.000 2.373 86 Y HA 0.329 4.879 4.550 -0.000 0.000 0.336 86 Y C -0.782 175.202 175.900 0.139 0.000 0.979 86 Y CA -0.903 57.331 58.100 0.224 0.000 1.080 86 Y CB 1.306 39.924 38.460 0.264 0.000 1.190 86 Y HN 0.220 nan 8.280 nan 0.000 0.446 87 Y N 2.217 122.837 120.300 0.532 0.000 2.341 87 Y HA 0.508 5.058 4.550 -0.000 0.000 0.338 87 Y C 0.317 176.393 175.900 0.293 0.000 0.965 87 Y CA -1.278 57.087 58.100 0.442 0.000 1.108 87 Y CB 1.214 39.963 38.460 0.482 0.000 1.180 87 Y HN 0.772 nan 8.280 nan 0.000 0.458 88 c N 2.748 121.363 118.600 0.026 0.000 2.382 88 c HA 0.783 5.353 4.570 -0.000 0.000 0.363 88 c C -0.467 173.484 174.090 -0.231 0.000 1.213 88 c CA -0.521 55.408 56.329 -0.667 0.000 2.363 88 c CB 1.284 43.016 42.510 -1.296 0.000 2.397 88 c HN 0.853 nan 8.230 nan 0.000 0.573 89 Q N 1.229 120.820 119.800 -0.348 0.000 2.320 89 Q HA 0.550 4.890 4.340 -0.000 0.000 0.272 89 Q C -1.037 174.879 176.000 -0.140 0.000 1.023 89 Q CA 0.165 55.807 55.803 -0.269 0.000 0.855 89 Q CB 2.553 31.078 28.738 -0.355 0.000 1.367 89 Q HN 1.070 nan 8.270 nan 0.000 0.406 90 T N 1.615 116.161 114.554 -0.014 0.000 2.572 90 T HA 0.813 5.163 4.350 -0.000 0.000 0.274 90 T C -1.796 173.090 174.700 0.311 0.000 0.949 90 T CA 0.192 62.373 62.100 0.134 0.000 1.126 90 T CB 0.872 69.716 68.868 -0.041 0.000 1.478 90 T HN 0.597 nan 8.240 nan 0.000 0.492 91 Y N -0.396 119.957 120.300 0.087 0.000 2.895 91 Y HA 0.709 5.259 4.550 -0.000 0.000 0.339 91 Y C -1.648 174.070 175.900 -0.304 0.000 1.363 91 Y CA -0.913 57.228 58.100 0.068 0.000 1.085 91 Y CB 0.089 38.554 38.460 0.008 0.000 1.500 91 Y HN 0.799 nan 8.280 nan 0.000 0.442 92 D N -1.757 118.551 120.400 -0.153 0.000 2.895 92 D HA 0.443 5.083 4.640 -0.000 0.000 0.320 92 D C -2.584 173.764 176.300 0.080 0.000 1.249 92 D CA -1.921 51.732 54.000 -0.578 0.000 0.997 92 D CB 0.468 41.003 40.800 -0.442 0.000 1.430 92 D HN 0.270 nan 8.370 nan 0.000 0.558 93 P HA -0.056 nan 4.420 nan 0.000 0.220 93 P C 0.360 177.799 177.300 0.230 0.000 1.144 93 P CA 1.361 64.600 63.100 0.231 0.000 0.800 93 P CB 0.022 31.846 31.700 0.205 0.000 0.772 94 Y N -2.164 118.190 120.300 0.089 0.000 2.701 94 Y HA 0.337 4.887 4.550 -0.000 0.000 0.275 94 Y C 0.710 176.646 175.900 0.060 0.000 1.133 94 Y CA 0.105 58.244 58.100 0.064 0.000 1.241 94 Y CB 0.521 39.008 38.460 0.045 0.000 1.389 94 Y HN -0.320 nan 8.280 nan 0.000 0.486 95 S N 0.450 116.277 115.700 0.211 0.000 2.654 95 S HA 0.615 5.085 4.470 -0.000 0.000 0.283 95 S C -0.998 173.657 174.600 0.092 0.000 1.180 95 S CA -0.585 57.681 58.200 0.111 0.000 1.021 95 S CB 1.859 65.119 63.200 0.100 0.000 1.018 95 S HN -0.004 nan 8.310 nan 0.000 0.532 96 V N 2.468 122.398 119.914 0.026 0.000 2.555 96 V HA 0.646 4.766 4.120 -0.000 0.000 0.302 96 V C -0.762 175.313 176.094 -0.032 0.000 1.038 96 V CA -0.531 61.795 62.300 0.042 0.000 0.887 96 V CB 1.846 33.671 31.823 0.002 0.000 0.991 96 V HN 0.643 nan 8.190 nan 0.000 0.434 97 V N 4.391 124.255 119.914 -0.083 0.000 2.686 97 V HA 0.533 4.653 4.120 -0.000 0.000 0.306 97 V C -1.038 174.980 176.094 -0.127 0.000 1.065 97 V CA -0.593 61.623 62.300 -0.140 0.000 0.894 97 V CB 1.929 33.441 31.823 -0.518 0.000 1.004 97 V HN 0.658 nan 8.190 nan 0.000 0.424 98 F N 1.794 121.761 119.950 0.028 0.000 2.425 98 F HA 0.743 5.270 4.527 0.000 0.000 0.331 98 F C 1.167 177.042 175.800 0.126 0.000 1.085 98 F CA -0.051 58.012 58.000 0.104 0.000 1.028 98 F CB 1.606 40.657 39.000 0.085 0.000 1.177 98 F HN 0.625 nan 8.300 nan 0.000 0.487 99 G N 0.458 109.459 108.800 0.336 0.000 2.651 99 G HA2 0.355 4.315 3.960 -0.000 0.000 0.260 99 G HA3 0.355 4.315 3.960 -0.000 0.000 0.260 99 G C 0.994 176.098 174.900 0.340 0.000 1.216 99 G CA -0.264 44.989 45.100 0.255 0.000 0.913 99 G HN 0.928 nan 8.290 nan 0.000 0.535 100 G N -1.350 107.591 108.800 0.235 0.000 2.679 100 G HA2 0.467 4.427 3.960 -0.000 0.000 0.212 100 G HA3 0.467 4.427 3.960 -0.000 0.000 0.212 100 G C 1.004 175.991 174.900 0.145 0.000 1.137 100 G CA 0.952 46.195 45.100 0.238 0.000 0.787 100 G HN 1.966 nan 8.290 nan 0.000 0.534 101 G N -1.720 107.033 108.800 -0.077 0.000 2.705 101 G HA2 0.136 4.096 3.960 -0.000 0.000 0.686 101 G HA3 0.136 4.096 3.960 -0.000 0.000 0.686 101 G C -0.554 174.272 174.900 -0.124 0.000 1.285 101 G CA -0.352 44.406 45.100 -0.572 0.000 0.800 101 G HN 0.670 nan 8.290 nan 0.000 0.611 102 T N 1.763 116.271 114.554 -0.077 0.000 2.881 102 T HA 0.500 4.850 4.350 -0.000 0.000 0.291 102 T C 0.180 174.951 174.700 0.118 0.000 0.990 102 T CA -0.636 61.516 62.100 0.086 0.000 0.976 102 T CB 1.680 70.638 68.868 0.150 0.000 0.970 102 T HN 0.743 nan 8.240 nan 0.000 0.438 103 K N 3.263 123.733 120.400 0.117 0.000 2.297 103 K HA 0.453 4.773 4.320 -0.000 0.000 0.286 103 K C -0.704 175.992 176.600 0.159 0.000 1.053 103 K CA -0.699 55.671 56.287 0.138 0.000 0.940 103 K CB 0.398 32.967 32.500 0.114 0.000 1.019 103 K HN 0.342 nan 8.250 nan 0.000 0.475 104 L N 3.898 125.244 121.223 0.206 0.000 2.307 104 L HA 0.441 4.781 4.340 -0.000 0.000 0.284 104 L C -1.030 175.932 176.870 0.154 0.000 1.023 104 L CA 0.314 55.257 54.840 0.172 0.000 0.810 104 L CB 1.888 44.072 42.059 0.209 0.000 1.231 104 L HN 0.623 nan 8.230 nan 0.000 0.423 105 T N 4.193 118.818 114.554 0.119 0.000 2.841 105 T HA 0.530 4.880 4.350 -0.000 0.000 0.283 105 T C -0.838 173.919 174.700 0.095 0.000 1.000 105 T CA -0.416 61.760 62.100 0.126 0.000 0.977 105 T CB 1.688 70.641 68.868 0.142 0.000 0.979 105 T HN 0.355 nan 8.240 nan 0.000 0.446 106 V N 5.008 124.979 119.914 0.095 0.000 2.368 106 V HA 0.304 4.424 4.120 -0.000 0.000 0.266 106 V C 0.438 176.582 176.094 0.082 0.000 1.045 106 V CA -0.666 61.670 62.300 0.061 0.000 0.899 106 V CB 0.112 31.954 31.823 0.033 0.000 1.006 106 V HN 0.706 nan 8.190 nan 0.000 0.470 107 L N 3.945 125.210 121.223 0.070 0.000 2.476 107 L HA 0.520 4.860 4.340 -0.000 0.000 0.264 107 L C 1.534 178.443 176.870 0.066 0.000 1.224 107 L CA 0.869 55.759 54.840 0.082 0.000 0.821 107 L CB 0.134 42.227 42.059 0.058 0.000 1.101 107 L HN 0.878 nan 8.230 nan 0.000 0.488 108 G N 0.049 108.899 108.800 0.084 0.000 2.176 108 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.253 108 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.253 108 G C 0.259 175.188 174.900 0.048 0.000 0.979 108 G CA -0.342 44.794 45.100 0.060 0.000 0.641 108 G HN 0.603 nan 8.290 nan 0.000 0.530 109 Q N 1.579 121.404 119.800 0.042 0.000 2.311 109 Q HA 0.318 4.658 4.340 -0.000 0.000 0.272 109 Q C -1.771 174.225 176.000 -0.006 0.000 1.012 109 Q CA -0.965 54.786 55.803 -0.087 0.000 0.891 109 Q CB 0.711 29.206 28.738 -0.405 0.000 1.201 109 Q HN 0.350 nan 8.270 nan 0.000 0.391 110 P HA -0.077 nan 4.420 nan 0.000 0.265 110 P C -0.409 176.986 177.300 0.159 0.000 1.193 110 P CA 0.145 63.276 63.100 0.053 0.000 0.765 110 P CB 0.587 32.297 31.700 0.016 0.000 0.823 111 K N 1.921 122.453 120.400 0.219 0.000 2.355 111 K HA 0.397 4.717 4.320 -0.000 0.000 0.270 111 K C -0.442 176.303 176.600 0.242 0.000 1.003 111 K CA -0.049 56.417 56.287 0.298 0.000 0.957 111 K CB 0.409 33.034 32.500 0.208 0.000 0.939 111 K HN 0.642 nan 8.250 nan 0.000 0.482 112 A N 2.293 125.290 122.820 0.295 0.000 2.459 112 A HA 0.603 4.923 4.320 -0.000 0.000 0.296 112 A C -0.956 176.701 177.584 0.122 0.000 1.039 112 A CA -0.565 51.583 52.037 0.185 0.000 0.698 112 A CB 1.318 20.411 19.000 0.155 0.000 1.261 112 A HN 0.735 nan 8.150 nan 0.000 0.405 113 A N 3.106 125.975 122.820 0.081 0.000 2.386 113 A HA 0.707 5.027 4.320 -0.000 0.000 0.248 113 A C -2.410 175.159 177.584 -0.025 0.000 1.082 113 A CA -1.127 50.919 52.037 0.015 0.000 0.789 113 A CB -0.476 18.552 19.000 0.046 0.000 1.025 113 A HN 0.548 nan 8.150 nan 0.000 0.490 114 P HA 0.266 nan 4.420 nan 0.000 0.279 114 P C -0.554 176.753 177.300 0.011 0.000 1.239 114 P CA -0.216 62.885 63.100 0.002 0.000 0.789 114 P CB 0.982 32.576 31.700 -0.176 0.000 0.933 115 S N 1.127 116.861 115.700 0.056 0.000 2.489 115 S HA 0.379 4.849 4.470 -0.000 0.000 0.277 115 S C -0.091 174.514 174.600 0.009 0.000 1.230 115 S CA -0.449 57.765 58.200 0.023 0.000 1.053 115 S CB 0.193 63.413 63.200 0.033 0.000 0.955 115 S HN 0.170 nan 8.310 nan 0.000 0.488 116 V N 3.238 123.132 119.914 -0.034 0.000 2.487 116 V HA 0.656 4.776 4.120 -0.000 0.000 0.298 116 V C 0.146 176.184 176.094 -0.093 0.000 1.028 116 V CA -0.673 61.586 62.300 -0.068 0.000 0.860 116 V CB 1.808 33.566 31.823 -0.108 0.000 0.991 116 V HN 0.835 nan 8.190 nan 0.000 0.427 117 T N 5.423 119.913 114.554 -0.108 0.000 2.879 117 T HA 0.689 5.039 4.350 -0.000 0.000 0.290 117 T C -1.458 173.065 174.700 -0.295 0.000 0.993 117 T CA -0.438 61.533 62.100 -0.216 0.000 0.975 117 T CB 1.195 69.935 68.868 -0.213 0.000 0.981 117 T HN 0.573 nan 8.240 nan 0.000 0.439 118 L N 5.778 126.772 121.223 -0.382 0.000 2.333 118 L HA 0.818 5.158 4.340 -0.000 0.000 0.280 118 L C -1.864 174.772 176.870 -0.390 0.000 1.004 118 L CA -0.562 54.124 54.840 -0.256 0.000 0.820 118 L CB 0.828 42.824 42.059 -0.105 0.000 1.247 118 L HN 0.629 nan 8.230 nan 0.000 0.416 119 F N 6.013 125.968 119.950 0.008 0.000 2.450 119 F HA 0.729 5.256 4.527 -0.000 0.000 0.332 119 F C -1.885 173.880 175.800 -0.058 0.000 1.093 119 F CA -1.753 56.240 58.000 -0.012 0.000 1.003 119 F CB 1.210 40.192 39.000 -0.030 0.000 1.151 119 F HN 0.444 nan 8.300 nan 0.000 0.474 120 P HA 0.226 nan 4.420 nan 0.000 0.279 120 P C -2.739 174.391 177.300 -0.285 0.000 1.282 120 P CA -1.684 61.302 63.100 -0.191 0.000 0.788 120 P CB -0.091 31.603 31.700 -0.010 0.000 1.139 121 P HA 0.032 nan 4.420 nan 0.000 0.271 121 P C 0.263 177.438 177.300 -0.208 0.000 1.216 121 P CA 0.209 63.065 63.100 -0.407 0.000 0.776 121 P CB 0.218 31.568 31.700 -0.583 0.000 0.881 122 S N 1.456 117.085 115.700 -0.117 0.000 2.608 122 S HA 0.108 4.578 4.470 -0.000 0.000 0.261 122 S C 1.406 175.988 174.600 -0.030 0.000 1.314 122 S CA -0.131 58.038 58.200 -0.051 0.000 0.992 122 S CB -0.015 63.153 63.200 -0.053 0.000 0.935 122 S HN 0.379 nan 8.310 nan 0.000 0.564 123 S N 1.020 116.722 115.700 0.003 0.000 2.368 123 S HA -0.088 4.382 4.470 -0.000 0.000 0.224 123 S C 1.752 176.355 174.600 0.004 0.000 1.029 123 S CA 1.510 59.722 58.200 0.019 0.000 0.988 123 S CB -0.657 62.560 63.200 0.028 0.000 0.838 123 S HN 0.815 nan 8.310 nan 0.000 0.462 124 E N 1.292 121.487 120.200 -0.009 0.000 2.077 124 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 124 E C 2.055 178.643 176.600 -0.020 0.000 0.989 124 E CA 0.976 57.368 56.400 -0.013 0.000 0.800 124 E CB -0.147 29.541 29.700 -0.019 0.000 0.746 124 E HN 0.569 nan 8.360 nan 0.000 0.452 125 E N 0.284 120.463 120.200 -0.034 0.000 2.051 125 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 125 E C 1.961 178.541 176.600 -0.034 0.000 0.991 125 E CA 0.930 57.303 56.400 -0.046 0.000 0.799 125 E CB -0.076 29.579 29.700 -0.075 0.000 0.748 125 E HN 0.212 nan 8.360 nan 0.000 0.449 126 L N 0.775 121.983 121.223 -0.024 0.000 2.079 126 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 126 L C 2.755 179.636 176.870 0.018 0.000 1.081 126 L CA 0.937 55.783 54.840 0.010 0.000 0.752 126 L CB -0.458 41.632 42.059 0.051 0.000 0.896 126 L HN 0.207 nan 8.230 nan 0.000 0.433 127 Q N -0.037 119.770 119.800 0.012 0.000 2.226 127 Q HA -0.117 4.223 4.340 -0.000 0.000 0.204 127 Q C 1.661 177.663 176.000 0.004 0.000 0.975 127 Q CA 1.489 57.298 55.803 0.011 0.000 0.866 127 Q CB -0.016 28.727 28.738 0.008 0.000 0.915 127 Q HN 0.533 nan 8.270 nan 0.000 0.440 128 A N 0.597 123.415 122.820 -0.004 0.000 2.610 128 A HA 0.147 4.467 4.320 -0.000 0.000 0.286 128 A C 0.001 177.581 177.584 -0.008 0.000 1.306 128 A CA -0.330 51.702 52.037 -0.008 0.000 0.942 128 A CB -0.181 18.811 19.000 -0.015 0.000 1.112 128 A HN 0.419 nan 8.150 nan 0.000 0.527 129 N N -0.251 118.449 118.700 0.001 0.000 2.741 129 N HA -0.129 4.611 4.740 -0.000 0.000 0.250 129 N C -0.639 174.869 175.510 -0.004 0.000 1.115 129 N CA 1.093 54.146 53.050 0.006 0.000 0.724 129 N CB -0.559 37.931 38.487 0.006 0.000 1.090 129 N HN 0.524 nan 8.380 nan 0.000 0.558 130 K N 0.251 120.640 120.400 -0.019 0.000 2.400 130 K HA 0.814 5.134 4.320 -0.000 0.000 0.246 130 K C -0.630 175.928 176.600 -0.070 0.000 0.995 130 K CA -0.519 55.743 56.287 -0.041 0.000 0.840 130 K CB 2.560 35.032 32.500 -0.048 0.000 1.293 130 K HN 0.105 nan 8.250 nan 0.000 0.445 131 A N 1.054 123.811 122.820 -0.106 0.000 2.497 131 A HA 0.493 4.813 4.320 -0.000 0.000 0.280 131 A C -1.141 176.307 177.584 -0.227 0.000 1.065 131 A CA -0.546 51.373 52.037 -0.195 0.000 0.781 131 A CB 1.032 19.922 19.000 -0.184 0.000 1.289 131 A HN 0.454 nan 8.150 nan 0.000 0.415 132 T N 3.101 117.514 114.554 -0.235 0.000 2.809 132 T HA 0.536 4.886 4.350 -0.000 0.000 0.284 132 T C -0.587 173.970 174.700 -0.238 0.000 0.992 132 T CA -0.261 61.724 62.100 -0.191 0.000 0.957 132 T CB 0.765 69.599 68.868 -0.057 0.000 0.942 132 T HN 0.404 nan 8.240 nan 0.000 0.439 133 L N 3.644 124.687 121.223 -0.300 0.000 2.292 133 L HA 0.549 4.889 4.340 -0.000 0.000 0.284 133 L C -0.261 176.579 176.870 -0.051 0.000 1.065 133 L CA -0.324 54.384 54.840 -0.221 0.000 0.806 133 L CB 1.367 43.243 42.059 -0.304 0.000 1.175 133 L HN 0.399 nan 8.230 nan 0.000 0.431 134 V N 2.350 122.295 119.914 0.051 0.000 2.409 134 V HA 0.339 4.459 4.120 -0.000 0.000 0.291 134 V C -0.544 175.596 176.094 0.077 0.000 1.020 134 V CA -0.635 61.640 62.300 -0.042 0.000 0.848 134 V CB 1.646 33.464 31.823 -0.008 0.000 0.990 134 V HN 0.859 nan 8.190 nan 0.000 0.430 135 c N 7.608 126.208 118.600 -0.000 0.000 2.293 135 c HA 0.699 5.269 4.570 -0.000 0.000 0.323 135 c C -0.390 173.660 174.090 -0.068 0.000 1.240 135 c CA -0.531 55.786 56.329 -0.021 0.000 1.497 135 c CB -0.712 41.738 42.510 -0.101 0.000 2.171 135 c HN 0.862 nan 8.230 nan 0.000 0.465 136 L N 7.132 128.341 121.223 -0.022 0.000 2.287 136 L HA 0.630 4.970 4.340 -0.000 0.000 0.287 136 L C -0.681 176.204 176.870 0.026 0.000 1.022 136 L CA -0.408 54.446 54.840 0.023 0.000 0.814 136 L CB 1.375 43.492 42.059 0.097 0.000 1.217 136 L HN 0.498 nan 8.230 nan 0.000 0.420 137 I N 2.869 123.480 120.570 0.069 0.000 2.436 137 I HA 0.499 4.669 4.170 -0.000 0.000 0.289 137 I C -0.007 176.264 176.117 0.257 0.000 1.010 137 I CA 0.126 61.492 61.300 0.111 0.000 1.098 137 I CB 2.055 40.080 38.000 0.042 0.000 1.266 137 I HN 0.610 nan 8.210 nan 0.000 0.434 138 S N 2.464 118.311 115.700 0.245 0.000 2.618 138 S HA 0.664 5.134 4.470 -0.000 0.000 0.277 138 S C -0.570 174.139 174.600 0.182 0.000 1.138 138 S CA -0.706 57.611 58.200 0.196 0.000 0.844 138 S CB 1.954 65.210 63.200 0.093 0.000 1.127 138 S HN 0.611 nan 8.310 nan 0.000 0.474 139 D N -0.297 120.120 120.400 0.028 0.000 2.945 139 D HA -0.127 4.513 4.640 -0.000 0.000 0.225 139 D C -0.268 176.072 176.300 0.067 0.000 1.158 139 D CA 1.564 55.569 54.000 0.008 0.000 0.805 139 D CB -2.037 38.782 40.800 0.031 0.000 1.098 139 D HN 0.601 nan 8.370 nan 0.000 0.426 140 F N -0.762 119.208 119.950 0.034 0.000 2.379 140 F HA 0.684 5.211 4.527 0.000 0.000 0.332 140 F C -0.221 175.688 175.800 0.182 0.000 1.096 140 F CA -1.186 56.766 58.000 -0.079 0.000 1.105 140 F CB 0.912 39.677 39.000 -0.391 0.000 1.189 140 F HN -0.074 nan 8.300 nan 0.000 0.515 141 Y N 3.249 123.657 120.300 0.179 0.000 2.479 141 Y HA 0.463 5.013 4.550 0.000 0.000 0.338 141 Y C -2.735 173.412 175.900 0.411 0.000 1.055 141 Y CA -2.452 55.821 58.100 0.288 0.000 1.023 141 Y CB 2.395 40.972 38.460 0.194 0.000 1.287 141 Y HN 0.506 nan 8.280 nan 0.000 0.447 142 P HA 0.144 nan 4.420 nan 0.000 0.282 142 P C -0.085 177.045 177.300 -0.284 0.000 1.286 142 P CA -0.064 62.555 63.100 -0.802 0.000 0.777 142 P CB 0.722 32.092 31.700 -0.549 0.000 1.184 143 G N -1.044 107.319 108.800 -0.728 0.000 3.717 143 G HA2 0.472 4.432 3.960 -0.000 0.000 0.258 143 G HA3 0.472 4.432 3.960 -0.000 0.000 0.258 143 G C -0.220 174.491 174.900 -0.315 0.000 1.088 143 G CA -0.089 44.338 45.100 -1.121 0.000 1.737 143 G HN 0.671 nan 8.290 nan 0.000 0.648 144 A N 0.231 123.075 122.820 0.040 0.000 2.429 144 A HA 0.738 5.058 4.320 -0.000 0.000 0.289 144 A C -1.362 176.231 177.584 0.015 0.000 1.043 144 A CA -0.414 51.625 52.037 0.003 0.000 0.722 144 A CB 2.106 21.055 19.000 -0.084 0.000 1.243 144 A HN 0.515 nan 8.150 nan 0.000 0.415 145 V N 1.108 120.976 119.914 -0.076 0.000 2.971 145 V HA 0.752 4.872 4.120 -0.000 0.000 0.309 145 V C -0.309 175.707 176.094 -0.129 0.000 1.130 145 V CA -0.300 61.881 62.300 -0.198 0.000 0.964 145 V CB 2.681 34.161 31.823 -0.572 0.000 1.029 145 V HN 0.955 nan 8.190 nan 0.000 0.427 146 T N 3.161 117.639 114.554 -0.127 0.000 2.824 146 T HA 0.679 5.029 4.350 -0.000 0.000 0.282 146 T C -1.066 173.566 174.700 -0.113 0.000 0.993 146 T CA -0.249 61.797 62.100 -0.090 0.000 0.967 146 T CB 1.428 70.255 68.868 -0.070 0.000 0.960 146 T HN 0.385 nan 8.240 nan 0.000 0.441 147 V N 3.083 122.943 119.914 -0.089 0.000 2.495 147 V HA 0.875 4.995 4.120 -0.000 0.000 0.298 147 V C -0.188 175.849 176.094 -0.095 0.000 1.031 147 V CA -0.769 61.446 62.300 -0.142 0.000 0.871 147 V CB 1.500 33.245 31.823 -0.131 0.000 0.988 147 V HN 1.044 nan 8.190 nan 0.000 0.432 148 A N 4.220 126.944 122.820 -0.161 0.000 2.393 148 A HA 0.842 5.162 4.320 -0.000 0.000 0.306 148 A C -1.611 175.905 177.584 -0.114 0.000 1.050 148 A CA -0.553 51.455 52.037 -0.049 0.000 0.724 148 A CB 1.018 20.009 19.000 -0.016 0.000 1.248 148 A HN 0.757 nan 8.150 nan 0.000 0.424 149 W N 1.609 122.924 121.300 0.025 0.000 2.509 149 W HA 0.662 5.322 4.660 0.000 0.000 0.351 149 W C 0.038 176.586 176.519 0.047 0.000 1.107 149 W CA -0.219 57.156 57.345 0.050 0.000 1.264 149 W CB 1.541 31.046 29.460 0.075 0.000 1.312 149 W HN 0.410 nan 8.180 nan 0.000 0.608 150 K N 1.576 122.179 120.400 0.338 0.000 2.468 150 K HA 0.703 5.023 4.320 -0.000 0.000 0.252 150 K C -1.259 175.385 176.600 0.074 0.000 0.932 150 K CA -1.021 55.361 56.287 0.158 0.000 0.794 150 K CB 1.944 34.483 32.500 0.064 0.000 1.241 150 K HN 0.473 nan 8.250 nan 0.000 0.428 151 A N 2.987 125.713 122.820 -0.156 0.000 2.267 151 A HA 0.506 4.826 4.320 -0.000 0.000 0.315 151 A C 0.070 177.439 177.584 -0.358 0.000 1.297 151 A CA -0.166 51.467 52.037 -0.674 0.000 0.865 151 A CB 0.069 18.485 19.000 -0.972 0.000 1.165 151 A HN 0.847 nan 8.150 nan 0.000 0.513 152 D N 1.564 121.797 120.400 -0.278 0.000 4.134 152 D HA -0.201 4.439 4.640 -0.000 0.000 0.141 152 D C 0.782 177.050 176.300 -0.053 0.000 0.779 152 D CA 2.142 56.089 54.000 -0.089 0.000 1.126 152 D CB -1.049 39.751 40.800 -0.001 0.000 0.523 152 D HN 0.553 nan 8.370 nan 0.000 0.513 153 S N -0.121 115.564 115.700 -0.025 0.000 2.601 153 S HA 0.339 4.809 4.470 -0.000 0.000 0.244 153 S C -0.356 174.243 174.600 -0.003 0.000 1.001 153 S CA -0.169 58.024 58.200 -0.012 0.000 0.984 153 S CB 0.693 63.890 63.200 -0.006 0.000 0.842 153 S HN 0.277 nan 8.310 nan 0.000 0.474 154 S N 3.726 119.421 115.700 -0.009 0.000 2.454 154 S HA 0.490 4.960 4.470 -0.000 0.000 0.306 154 S C -2.763 171.850 174.600 0.021 0.000 1.100 154 S CA -1.299 56.906 58.200 0.008 0.000 1.087 154 S CB 1.357 64.568 63.200 0.019 0.000 1.019 154 S HN 0.073 nan 8.310 nan 0.000 0.480 155 P HA 0.114 nan 4.420 nan 0.000 0.267 155 P C -0.900 176.445 177.300 0.076 0.000 1.205 155 P CA -0.188 62.952 63.100 0.066 0.000 0.765 155 P CB 0.479 32.211 31.700 0.053 0.000 0.828 156 V N 4.896 124.881 119.914 0.118 0.000 2.376 156 V HA 0.237 4.357 4.120 -0.000 0.000 0.287 156 V C 0.808 176.965 176.094 0.104 0.000 1.015 156 V CA -0.335 62.026 62.300 0.102 0.000 0.834 156 V CB 1.197 33.085 31.823 0.108 0.000 1.001 156 V HN 0.374 nan 8.190 nan 0.000 0.428 157 K N 4.390 124.833 120.400 0.072 0.000 2.284 157 K HA 0.359 4.679 4.320 -0.000 0.000 0.198 157 K C 0.850 177.471 176.600 0.035 0.000 1.048 157 K CA 0.914 57.239 56.287 0.064 0.000 0.987 157 K CB 0.584 33.116 32.500 0.053 0.000 0.800 157 K HN 0.786 nan 8.250 nan 0.000 0.486 158 A N 0.285 123.117 122.820 0.020 0.000 2.409 158 A HA 0.471 4.791 4.320 -0.000 0.000 0.262 158 A C 0.888 178.447 177.584 -0.041 0.000 1.113 158 A CA 0.628 52.664 52.037 -0.002 0.000 0.790 158 A CB -0.004 19.000 19.000 0.007 0.000 1.046 158 A HN 0.445 nan 8.150 nan 0.000 0.496 159 G N 0.604 109.374 108.800 -0.050 0.000 2.132 159 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.234 159 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.234 159 G C 0.270 175.090 174.900 -0.133 0.000 0.989 159 G CA 0.336 45.382 45.100 -0.092 0.000 0.676 159 G HN 2.229 nan 8.290 nan 0.000 0.522 160 V N -0.558 119.305 119.914 -0.084 0.000 2.427 160 V HA 0.832 4.952 4.120 -0.000 0.000 0.286 160 V C -0.660 175.461 176.094 0.045 0.000 1.034 160 V CA -0.743 61.526 62.300 -0.052 0.000 0.893 160 V CB 1.701 33.533 31.823 0.016 0.000 0.982 160 V HN 0.206 nan 8.190 nan 0.000 0.452 161 E N 4.214 124.474 120.200 0.101 0.000 2.244 161 E HA 0.437 4.787 4.350 -0.000 0.000 0.260 161 E C -0.954 175.784 176.600 0.230 0.000 0.884 161 E CA -0.368 56.109 56.400 0.128 0.000 0.777 161 E CB 2.113 31.857 29.700 0.072 0.000 1.197 161 E HN 0.808 nan 8.360 nan 0.000 0.416 162 T N 1.497 116.166 114.554 0.191 0.000 2.856 162 T HA 0.406 4.756 4.350 -0.000 0.000 0.283 162 T C 0.396 175.193 174.700 0.162 0.000 1.008 162 T CA -0.666 61.555 62.100 0.201 0.000 0.997 162 T CB 1.520 70.486 68.868 0.163 0.000 0.992 162 T HN 0.493 nan 8.240 nan 0.000 0.454 163 T N 0.141 114.802 114.554 0.178 0.000 2.816 163 T HA 0.401 4.751 4.350 -0.000 0.000 0.282 163 T C 0.574 175.350 174.700 0.127 0.000 0.993 163 T CA -0.534 61.656 62.100 0.149 0.000 0.994 163 T CB 0.868 69.838 68.868 0.169 0.000 1.025 163 T HN 0.420 nan 8.240 nan 0.000 0.529 164 T N 2.809 117.430 114.554 0.113 0.000 2.899 164 T HA 0.421 4.771 4.350 -0.000 0.000 0.295 164 T C -2.365 172.428 174.700 0.154 0.000 1.033 164 T CA -1.058 61.108 62.100 0.110 0.000 1.084 164 T CB 0.230 69.150 68.868 0.087 0.000 0.979 164 T HN 0.559 nan 8.240 nan 0.000 0.532 165 P HA 0.292 nan 4.420 nan 0.000 0.280 165 P C -1.281 176.189 177.300 0.284 0.000 1.244 165 P CA -0.452 62.812 63.100 0.273 0.000 0.784 165 P CB 0.646 32.507 31.700 0.268 0.000 0.913 166 S N 1.781 117.653 115.700 0.286 0.000 2.513 166 S HA 0.459 4.929 4.470 -0.000 0.000 0.299 166 S C -0.409 174.228 174.600 0.061 0.000 1.087 166 S CA -1.096 57.223 58.200 0.198 0.000 1.012 166 S CB 1.449 64.712 63.200 0.106 0.000 1.044 166 S HN 0.162 nan 8.310 nan 0.000 0.485 167 K N 2.116 122.454 120.400 -0.103 0.000 2.379 167 K HA 0.123 4.443 4.320 -0.000 0.000 0.284 167 K C 0.238 176.684 176.600 -0.257 0.000 1.044 167 K CA 0.052 56.078 56.287 -0.434 0.000 0.974 167 K CB 0.439 32.739 32.500 -0.333 0.000 0.962 167 K HN 0.674 nan 8.250 nan 0.000 0.474 168 Q N 0.436 120.054 119.800 -0.303 0.000 2.382 168 Q HA 0.016 4.356 4.340 -0.000 0.000 0.229 168 Q C 1.370 177.277 176.000 -0.155 0.000 1.006 168 Q CA -0.213 55.483 55.803 -0.178 0.000 0.916 168 Q CB 0.811 29.454 28.738 -0.158 0.000 1.235 168 Q HN 0.713 nan 8.270 nan 0.000 0.512 169 S N 0.692 116.333 115.700 -0.098 0.000 2.419 169 S HA -0.187 4.283 4.470 -0.000 0.000 0.233 169 S C 1.245 175.798 174.600 -0.078 0.000 1.016 169 S CA 1.410 59.566 58.200 -0.074 0.000 0.974 169 S CB -0.328 62.844 63.200 -0.048 0.000 0.786 169 S HN 0.803 nan 8.310 nan 0.000 0.492 170 N N 1.978 120.624 118.700 -0.090 0.000 2.521 170 N HA -0.044 4.696 4.740 -0.000 0.000 0.188 170 N C 0.084 175.518 175.510 -0.127 0.000 1.146 170 N CA 0.836 53.832 53.050 -0.090 0.000 0.893 170 N CB -1.289 37.152 38.487 -0.077 0.000 0.975 170 N HN 0.729 nan 8.380 nan 0.000 0.451 171 N N -1.743 116.859 118.700 -0.163 0.000 2.979 171 N HA -0.158 4.582 4.740 -0.000 0.000 0.234 171 N C -0.724 174.641 175.510 -0.242 0.000 0.938 171 N CA 0.772 53.705 53.050 -0.195 0.000 0.961 171 N CB -0.565 37.839 38.487 -0.137 0.000 1.089 171 N HN 0.419 nan 8.380 nan 0.000 0.576 172 K N -0.059 120.199 120.400 -0.237 0.000 2.632 172 K HA 0.517 4.837 4.320 -0.000 0.000 0.267 172 K C -0.625 175.673 176.600 -0.505 0.000 1.028 172 K CA -0.144 56.053 56.287 -0.149 0.000 1.045 172 K CB 0.497 32.973 32.500 -0.040 0.000 1.400 172 K HN -0.028 nan 8.250 nan 0.000 0.522 173 Y N -0.974 119.058 120.300 -0.447 0.000 2.545 173 Y HA 0.499 5.049 4.550 0.000 0.000 0.348 173 Y C -0.479 174.981 175.900 -0.734 0.000 1.002 173 Y CA -0.934 56.742 58.100 -0.706 0.000 1.039 173 Y CB 2.347 40.141 38.460 -1.110 0.000 1.271 173 Y HN 0.636 nan 8.280 nan 0.000 0.467 174 A N 1.360 124.097 122.820 -0.138 0.000 2.380 174 A HA 1.003 5.323 4.320 -0.000 0.000 0.315 174 A C -1.277 176.488 177.584 0.301 0.000 1.101 174 A CA -0.232 51.866 52.037 0.102 0.000 0.771 174 A CB 1.318 20.358 19.000 0.068 0.000 1.287 174 A HN 1.073 nan 8.150 nan 0.000 0.436 175 A N 0.335 123.367 122.820 0.354 0.000 2.608 175 A HA 0.826 5.146 4.320 -0.000 0.000 0.292 175 A C -0.447 177.245 177.584 0.180 0.000 1.066 175 A CA 0.136 52.338 52.037 0.276 0.000 0.676 175 A CB 0.986 20.173 19.000 0.312 0.000 1.277 175 A HN 2.102 nan 8.150 nan 0.000 0.413 176 S N -0.115 115.681 115.700 0.161 0.000 2.599 176 S HA 0.903 5.373 4.470 -0.000 0.000 0.287 176 S C -0.444 174.232 174.600 0.126 0.000 1.105 176 S CA -0.491 57.768 58.200 0.097 0.000 0.899 176 S CB 1.764 65.017 63.200 0.089 0.000 1.100 176 S HN 1.800 nan 8.310 nan 0.000 0.482 177 S N 0.283 116.002 115.700 0.032 0.000 2.547 177 S HA 0.684 5.154 4.470 -0.000 0.000 0.281 177 S C -2.093 172.585 174.600 0.130 0.000 1.118 177 S CA -0.610 57.726 58.200 0.226 0.000 0.947 177 S CB 0.641 64.040 63.200 0.332 0.000 1.053 177 S HN 0.633 nan 8.310 nan 0.000 0.482 178 Y N 2.990 123.417 120.300 0.212 0.000 2.341 178 Y HA 0.630 5.180 4.550 -0.000 0.000 0.338 178 Y C -0.396 175.370 175.900 -0.223 0.000 0.965 178 Y CA -0.978 57.140 58.100 0.031 0.000 1.108 178 Y CB 1.689 40.142 38.460 -0.011 0.000 1.180 178 Y HN 0.534 nan 8.280 nan 0.000 0.458 179 L N 3.192 124.151 121.223 -0.440 0.000 2.298 179 L HA 0.566 4.906 4.340 -0.000 0.000 0.284 179 L C -0.603 176.012 176.870 -0.425 0.000 1.013 179 L CA -0.231 54.167 54.840 -0.737 0.000 0.824 179 L CB 1.149 42.273 42.059 -1.558 0.000 1.221 179 L HN 0.509 nan 8.230 nan 0.000 0.418 180 S N 6.273 121.804 115.700 -0.281 0.000 2.438 180 S HA 0.718 5.188 4.470 -0.000 0.000 0.293 180 S C -0.353 174.132 174.600 -0.191 0.000 1.141 180 S CA -0.464 57.617 58.200 -0.198 0.000 1.080 180 S CB 0.526 63.652 63.200 -0.123 0.000 0.978 180 S HN 0.524 nan 8.310 nan 0.000 0.479 181 L N 2.154 123.269 121.223 -0.181 0.000 2.323 181 L HA 0.589 4.929 4.340 -0.000 0.000 0.265 181 L C 0.683 177.528 176.870 -0.042 0.000 1.012 181 L CA -1.092 53.683 54.840 -0.109 0.000 0.820 181 L CB 1.931 43.910 42.059 -0.134 0.000 1.334 181 L HN 0.596 nan 8.230 nan 0.000 0.427 182 T N -2.657 111.906 114.554 0.016 0.000 2.913 182 T HA 0.207 4.557 4.350 -0.000 0.000 0.297 182 T C -2.010 172.745 174.700 0.091 0.000 1.029 182 T CA -1.464 60.660 62.100 0.040 0.000 1.104 182 T CB 1.183 70.081 68.868 0.051 0.000 0.964 182 T HN 0.332 nan 8.240 nan 0.000 0.532 183 P HA -0.108 nan 4.420 nan 0.000 0.216 183 P C 1.241 178.657 177.300 0.194 0.000 1.150 183 P CA 1.061 64.256 63.100 0.158 0.000 0.843 183 P CB 0.067 31.832 31.700 0.109 0.000 0.787 184 E N -0.415 119.864 120.200 0.132 0.000 2.077 184 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 184 E C 2.156 178.850 176.600 0.158 0.000 0.989 184 E CA 1.259 57.727 56.400 0.114 0.000 0.800 184 E CB -0.924 28.823 29.700 0.078 0.000 0.746 184 E HN 0.406 nan 8.360 nan 0.000 0.452 185 Q N -0.604 119.318 119.800 0.203 0.000 2.084 185 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 185 Q C 2.000 178.279 176.000 0.464 0.000 0.978 185 Q CA 1.162 57.153 55.803 0.314 0.000 0.844 185 Q CB -0.378 28.517 28.738 0.261 0.000 0.898 185 Q HN 0.508 nan 8.270 nan 0.000 0.426 186 W N 1.824 123.223 121.300 0.166 0.000 2.338 186 W HA -0.219 4.441 4.660 0.000 0.000 0.304 186 W C 1.009 177.665 176.519 0.227 0.000 1.212 186 W CA 1.232 58.679 57.345 0.170 0.000 1.264 186 W CB 0.147 29.617 29.460 0.015 0.000 1.142 186 W HN 0.038 nan 8.180 nan 0.000 0.512 187 K N 0.120 120.534 120.400 0.022 0.000 2.361 187 K HA -0.065 4.255 4.320 -0.000 0.000 0.196 187 K C 2.155 178.700 176.600 -0.090 0.000 1.039 187 K CA 1.237 57.444 56.287 -0.134 0.000 1.001 187 K CB -0.025 32.466 32.500 -0.016 0.000 0.795 187 K HN 0.043 nan 8.250 nan 0.000 0.495 188 S N -0.213 115.483 115.700 -0.006 0.000 2.478 188 S HA 0.019 4.489 4.470 -0.000 0.000 0.222 188 S C 0.705 175.170 174.600 -0.225 0.000 1.008 188 S CA -0.114 58.029 58.200 -0.094 0.000 0.928 188 S CB -0.185 62.966 63.200 -0.082 0.000 0.781 188 S HN 0.157 nan 8.310 nan 0.000 0.518 189 H N 0.557 119.578 119.070 -0.083 0.000 2.496 189 H HA 0.429 4.985 4.556 0.000 0.000 0.342 189 H C 0.591 175.794 175.328 -0.207 0.000 1.170 189 H CA -0.560 55.395 56.048 -0.155 0.000 1.274 189 H CB 1.250 30.853 29.762 -0.265 0.000 1.538 189 H HN 0.146 nan 8.280 nan 0.000 0.542 190 R N 0.356 120.811 120.500 -0.074 0.000 2.280 190 R HA 0.033 4.373 4.340 -0.000 0.000 0.195 190 R C -0.058 176.181 176.300 -0.102 0.000 0.935 190 R CA 0.283 56.320 56.100 -0.106 0.000 1.033 190 R CB 0.466 30.720 30.300 -0.077 0.000 0.964 190 R HN 0.625 nan 8.270 nan 0.000 0.489 191 S N -1.855 113.787 115.700 -0.096 0.000 2.567 191 S HA 0.378 4.848 4.470 -0.000 0.000 0.270 191 S C -1.547 173.006 174.600 -0.078 0.000 1.152 191 S CA -0.961 57.226 58.200 -0.022 0.000 0.835 191 S CB 1.072 64.280 63.200 0.013 0.000 1.115 191 S HN 0.053 nan 8.310 nan 0.000 0.459 192 Y N 0.282 120.696 120.300 0.190 0.000 2.536 192 Y HA 0.759 5.309 4.550 -0.000 0.000 0.347 192 Y C 0.197 176.239 175.900 0.236 0.000 1.000 192 Y CA -0.496 57.755 58.100 0.252 0.000 1.051 192 Y CB 2.846 41.546 38.460 0.400 0.000 1.259 192 Y HN 0.844 nan 8.280 nan 0.000 0.468 193 S N 0.960 116.887 115.700 0.379 0.000 2.538 193 S HA 0.404 4.874 4.470 -0.000 0.000 0.288 193 S C -1.543 173.064 174.600 0.011 0.000 1.108 193 S CA -0.633 57.667 58.200 0.166 0.000 0.971 193 S CB 1.587 64.825 63.200 0.062 0.000 1.041 193 S HN 0.726 nan 8.310 nan 0.000 0.483 194 c N 3.592 122.036 118.600 -0.261 0.000 2.273 194 c HA 0.559 5.129 4.570 -0.000 0.000 0.328 194 c C -0.585 173.256 174.090 -0.416 0.000 1.275 194 c CA -0.274 55.632 56.329 -0.705 0.000 1.704 194 c CB -0.391 41.636 42.510 -0.805 0.000 2.326 194 c HN 0.847 nan 8.230 nan 0.000 0.517 195 Q N 4.108 123.667 119.800 -0.402 0.000 2.327 195 Q HA 0.526 4.866 4.340 -0.000 0.000 0.270 195 Q C -0.810 175.039 176.000 -0.251 0.000 1.022 195 Q CA -0.353 55.302 55.803 -0.246 0.000 0.773 195 Q CB 2.284 30.928 28.738 -0.157 0.000 1.251 195 Q HN 0.660 nan 8.270 nan 0.000 0.457 196 V N 2.366 122.151 119.914 -0.215 0.000 2.435 196 V HA 0.575 4.695 4.120 -0.000 0.000 0.290 196 V C -0.835 175.173 176.094 -0.144 0.000 1.030 196 V CA 0.075 62.253 62.300 -0.204 0.000 0.881 196 V CB 1.784 33.462 31.823 -0.242 0.000 0.983 196 V HN 0.744 nan 8.190 nan 0.000 0.445 197 T N 6.874 121.353 114.554 -0.125 0.000 2.797 197 T HA 0.494 4.844 4.350 -0.000 0.000 0.279 197 T C -1.024 173.646 174.700 -0.050 0.000 0.991 197 T CA -0.134 61.920 62.100 -0.078 0.000 0.979 197 T CB 0.357 69.181 68.868 -0.074 0.000 0.943 197 T HN 0.878 nan 8.240 nan 0.000 0.444 198 H N 2.657 121.646 119.070 -0.135 0.000 2.877 198 H HA 0.162 4.718 4.556 -0.000 0.000 0.347 198 H C -0.378 174.908 175.328 -0.070 0.000 1.042 198 H CA -0.428 55.543 56.048 -0.129 0.000 1.276 198 H CB 1.103 30.778 29.762 -0.146 0.000 1.681 198 H HN 0.597 nan 8.280 nan 0.000 0.521 199 E N 3.356 123.212 120.200 -0.574 0.000 2.365 199 E HA -0.251 4.099 4.350 -0.000 0.000 0.237 199 E C 1.084 177.587 176.600 -0.162 0.000 1.238 199 E CA 1.406 57.576 56.400 -0.383 0.000 0.718 199 E CB -1.574 27.869 29.700 -0.428 0.000 1.218 199 E HN 1.119 nan 8.360 nan 0.000 0.387 200 G N -1.492 107.236 108.800 -0.119 0.000 2.299 200 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.237 200 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.237 200 G C 0.398 175.275 174.900 -0.038 0.000 1.027 200 G CA 0.343 45.404 45.100 -0.065 0.000 0.619 200 G HN 0.457 nan 8.290 nan 0.000 0.513 201 S N 0.874 116.563 115.700 -0.019 0.000 2.562 201 S HA 0.629 5.099 4.470 -0.000 0.000 0.275 201 S C -0.036 174.561 174.600 -0.005 0.000 1.281 201 S CA 0.166 58.366 58.200 0.001 0.000 1.045 201 S CB 1.877 65.097 63.200 0.032 0.000 0.962 201 S HN 0.441 nan 8.310 nan 0.000 0.503 202 T N 2.247 116.789 114.554 -0.020 0.000 2.786 202 T HA 0.463 4.813 4.350 -0.000 0.000 0.283 202 T C -0.413 174.261 174.700 -0.043 0.000 0.992 202 T CA -0.477 61.599 62.100 -0.040 0.000 0.954 202 T CB 1.213 70.052 68.868 -0.048 0.000 0.934 202 T HN 0.512 nan 8.240 nan 0.000 0.440 203 V N 3.013 122.892 119.914 -0.059 0.000 2.612 203 V HA 0.771 4.891 4.120 -0.000 0.000 0.301 203 V C -0.562 175.475 176.094 -0.094 0.000 1.046 203 V CA -0.516 61.745 62.300 -0.065 0.000 0.946 203 V CB 1.736 33.525 31.823 -0.058 0.000 1.003 203 V HN 0.935 nan 8.190 nan 0.000 0.459 204 E N 3.884 124.032 120.200 -0.086 0.000 2.340 204 E HA 0.562 4.912 4.350 -0.000 0.000 0.273 204 E C -1.672 174.874 176.600 -0.090 0.000 0.891 204 E CA -0.956 55.384 56.400 -0.099 0.000 0.757 204 E CB 2.081 31.737 29.700 -0.074 0.000 1.231 204 E HN 0.684 nan 8.360 nan 0.000 0.439 205 K N 1.485 121.823 120.400 -0.104 0.000 2.502 205 K HA 0.491 4.811 4.320 -0.000 0.000 0.257 205 K C -1.288 175.291 176.600 -0.035 0.000 0.938 205 K CA -0.718 55.523 56.287 -0.076 0.000 0.819 205 K CB 2.257 34.692 32.500 -0.107 0.000 1.333 205 K HN 0.591 nan 8.250 nan 0.000 0.434 206 T N 0.590 115.148 114.554 0.007 0.000 2.907 206 T HA 0.677 5.027 4.350 -0.000 0.000 0.292 206 T C -0.633 174.134 174.700 0.112 0.000 1.043 206 T CA -0.739 61.404 62.100 0.072 0.000 1.003 206 T CB 1.742 70.642 68.868 0.054 0.000 1.084 206 T HN 0.397 nan 8.240 nan 0.000 0.483 207 V N -1.170 118.874 119.914 0.215 0.000 3.049 207 V HA 1.058 5.178 4.120 -0.000 0.000 0.309 207 V C -0.819 175.491 176.094 0.361 0.000 1.148 207 V CA -1.298 61.173 62.300 0.284 0.000 0.990 207 V CB 1.423 33.449 31.823 0.339 0.000 1.039 207 V HN 1.186 nan 8.190 nan 0.000 0.430 208 A N 2.420 125.420 122.820 0.300 0.000 2.479 208 A HA 1.044 5.364 4.320 -0.000 0.000 0.296 208 A C -3.078 174.548 177.584 0.071 0.000 1.121 208 A CA -2.040 50.043 52.037 0.077 0.000 0.743 208 A CB 1.573 20.583 19.000 0.017 0.000 1.323 208 A HN 0.763 nan 8.150 nan 0.000 0.415 209 P HA 0.251 nan 4.420 nan 0.000 0.263 209 P C 0.469 177.811 177.300 0.070 0.000 1.195 209 P CA 1.535 64.524 63.100 -0.186 0.000 0.762 209 P CB 0.015 31.426 31.700 -0.482 0.000 0.799 210 T N 0.000 114.682 114.554 0.213 0.000 3.816 210 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 210 T CA 0.000 62.193 62.100 0.154 0.000 1.349 210 T CB 0.000 68.929 68.868 0.101 0.000 0.612 210 T HN 0.000 nan 8.240 nan 0.000 0.658