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 2xux_1_C DATA FIRST_RESID 2 DATA SEQUENCE PKHGKRYRAL LEKVDPNKVY TIDEAARLVK ELATAKFDET VEVHAKLGID DATA SEQUENCE PRRSDQNVRG TVSLPHGLGK QVRVLAIAKG EKIKEAEEAG ADYVGGEEII DATA SEQUENCE QKILDGWMDF DAVVATPDVM GAVGSKLGRI LGPRGLLPNP KAGTVGFNIG DATA SEQUENCE EIIREIKAGR IEFRNDKTGA IHAPVGKASF PPEKLADNIR AFIRALEAHK DATA SEQUENCE PEGAKGTFLR SVYVTTTMGP SVRINPHS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.310 177.300 0.016 0.000 1.155 2 P CA 0.000 63.119 63.100 0.031 0.000 0.800 2 P CB 0.000 31.740 31.700 0.066 0.000 0.726 3 K N -0.482 119.909 120.400 -0.014 0.000 2.243 3 K HA 0.068 4.388 4.320 0.000 0.000 0.201 3 K C -0.002 176.558 176.600 -0.067 0.000 1.051 3 K CA 0.982 57.207 56.287 -0.104 0.000 0.970 3 K CB 0.212 32.585 32.500 -0.212 0.000 0.755 3 K HN 0.549 nan 8.250 nan 0.000 0.465 4 H N -2.252 116.849 119.070 0.052 0.000 2.908 4 H HA 0.363 4.919 4.556 0.000 0.000 0.350 4 H C -0.254 175.129 175.328 0.090 0.000 1.217 4 H CA -1.007 55.086 56.048 0.075 0.000 1.168 4 H CB 1.822 31.735 29.762 0.253 0.000 1.891 4 H HN 0.115 nan 8.280 nan 0.000 0.566 5 G N 0.180 109.109 108.800 0.216 0.000 2.562 5 G HA2 0.095 4.055 3.960 0.000 0.000 0.275 5 G HA3 0.095 4.055 3.960 0.000 0.000 0.275 5 G C 0.633 175.634 174.900 0.167 0.000 1.196 5 G CA -0.284 44.902 45.100 0.143 0.000 0.908 5 G HN 0.647 nan 8.290 nan 0.000 0.524 6 K N -0.122 120.340 120.400 0.103 0.000 1.991 6 K HA -0.060 4.260 4.320 0.000 0.000 0.207 6 K C 2.447 179.087 176.600 0.068 0.000 1.045 6 K CA 1.024 57.355 56.287 0.074 0.000 0.937 6 K CB -0.205 32.325 32.500 0.049 0.000 0.720 6 K HN 0.482 nan 8.250 nan 0.000 0.438 7 R N -0.348 120.192 120.500 0.067 0.000 2.113 7 R HA -0.258 4.082 4.340 0.000 0.000 0.244 7 R C 2.236 178.575 176.300 0.065 0.000 1.142 7 R CA 1.975 58.107 56.100 0.053 0.000 0.953 7 R CB -0.721 29.609 30.300 0.050 0.000 0.860 7 R HN 0.384 nan 8.270 nan 0.000 0.438 8 Y N 1.391 121.672 120.300 -0.032 0.000 2.030 8 Y HA -0.255 4.295 4.550 0.000 0.000 0.274 8 Y C 2.383 178.263 175.900 -0.032 0.000 1.153 8 Y CA 2.286 60.349 58.100 -0.061 0.000 1.115 8 Y CB -0.511 37.875 38.460 -0.123 0.000 0.969 8 Y HN 0.034 nan 8.280 nan 0.000 0.488 9 R N 0.021 120.450 120.500 -0.119 0.000 2.133 9 R HA -0.215 4.125 4.340 0.000 0.000 0.247 9 R C 2.413 178.621 176.300 -0.153 0.000 1.151 9 R CA 1.380 57.371 56.100 -0.182 0.000 0.971 9 R CB -0.786 29.502 30.300 -0.020 0.000 0.866 9 R HN 0.486 nan 8.270 nan 0.000 0.447 10 A N 0.671 123.440 122.820 -0.085 0.000 2.131 10 A HA -0.108 4.212 4.320 0.000 0.000 0.220 10 A C 1.970 179.504 177.584 -0.084 0.000 1.158 10 A CA 1.108 53.108 52.037 -0.062 0.000 0.665 10 A CB -0.358 18.626 19.000 -0.027 0.000 0.795 10 A HN 0.202 nan 8.150 nan 0.000 0.460 11 L N -1.435 119.706 121.223 -0.136 0.000 2.168 11 L HA 0.022 4.362 4.340 0.000 0.000 0.203 11 L C 2.149 178.925 176.870 -0.157 0.000 1.078 11 L CA 0.429 55.189 54.840 -0.134 0.000 0.780 11 L CB -0.607 41.373 42.059 -0.133 0.000 0.939 11 L HN 0.281 nan 8.230 nan 0.000 0.451 12 L N 0.310 121.389 121.223 -0.239 0.000 2.456 12 L HA -0.234 4.106 4.340 0.000 0.000 0.225 12 L C 2.632 179.453 176.870 -0.082 0.000 1.142 12 L CA 0.731 55.468 54.840 -0.171 0.000 0.796 12 L CB -0.535 41.409 42.059 -0.192 0.000 0.920 12 L HN 0.343 nan 8.230 nan 0.000 0.446 13 E N 0.864 121.022 120.200 -0.070 0.000 2.012 13 E HA -0.202 4.149 4.350 0.000 0.000 0.197 13 E C 1.212 177.804 176.600 -0.013 0.000 1.007 13 E CA 1.326 57.706 56.400 -0.034 0.000 0.816 13 E CB -0.303 29.378 29.700 -0.032 0.000 0.762 13 E HN 0.354 nan 8.360 nan 0.000 0.451 14 K N 1.075 121.462 120.400 -0.021 0.000 3.000 14 K HA 0.131 4.451 4.320 0.000 0.000 0.265 14 K C -0.631 175.976 176.600 0.011 0.000 1.260 14 K CA -0.063 56.223 56.287 -0.002 0.000 1.209 14 K CB -0.241 32.246 32.500 -0.022 0.000 1.484 14 K HN -0.015 nan 8.250 nan 0.000 0.283 15 V N -2.270 117.678 119.914 0.058 0.000 2.809 15 V HA 0.193 4.314 4.120 0.000 0.000 0.290 15 V C -1.403 174.784 176.094 0.154 0.000 1.305 15 V CA -1.305 61.072 62.300 0.128 0.000 0.939 15 V CB 1.829 33.682 31.823 0.051 0.000 1.081 15 V HN 0.136 nan 8.190 nan 0.000 0.439 16 D N 7.338 127.892 120.400 0.256 0.000 2.393 16 D HA 0.369 5.009 4.640 0.000 0.000 0.232 16 D C -0.831 175.546 176.300 0.128 0.000 1.192 16 D CA -2.082 51.993 54.000 0.124 0.000 0.882 16 D CB 1.924 42.737 40.800 0.022 0.000 1.038 16 D HN 0.488 nan 8.370 nan 0.000 0.499 17 P HA -0.120 nan 4.420 nan 0.000 0.234 17 P C 0.125 177.466 177.300 0.067 0.000 1.162 17 P CA 0.651 63.804 63.100 0.090 0.000 0.759 17 P CB 0.217 31.957 31.700 0.066 0.000 0.813 18 N N -1.470 117.252 118.700 0.036 0.000 2.193 18 N HA 0.037 4.777 4.740 0.000 0.000 0.210 18 N C 0.586 176.075 175.510 -0.035 0.000 1.215 18 N CA -0.210 52.843 53.050 0.005 0.000 0.901 18 N CB 0.291 38.774 38.487 -0.007 0.000 1.060 18 N HN 0.117 nan 8.380 nan 0.000 0.508 19 K N 1.131 121.487 120.400 -0.073 0.000 2.219 19 K HA 0.283 4.604 4.320 0.000 0.000 0.258 19 K C -0.703 175.825 176.600 -0.121 0.000 1.008 19 K CA -0.228 55.920 56.287 -0.231 0.000 0.928 19 K CB 1.160 33.273 32.500 -0.646 0.000 0.983 19 K HN -0.215 nan 8.250 nan 0.000 0.484 20 V N 5.213 125.028 119.914 -0.165 0.000 2.235 20 V HA 0.170 4.290 4.120 0.000 0.000 0.266 20 V C -1.186 174.902 176.094 -0.009 0.000 1.055 20 V CA -0.762 61.517 62.300 -0.035 0.000 0.844 20 V CB -0.349 31.447 31.823 -0.046 0.000 1.097 20 V HN 0.609 nan 8.190 nan 0.000 0.453 21 Y N 1.682 121.960 120.300 -0.036 0.000 2.480 21 Y HA 0.330 4.880 4.550 0.000 0.000 0.338 21 Y C 1.512 177.404 175.900 -0.015 0.000 1.220 21 Y CA -0.562 57.526 58.100 -0.020 0.000 1.430 21 Y CB 0.137 38.588 38.460 -0.014 0.000 1.311 21 Y HN 0.607 nan 8.280 nan 0.000 0.575 22 T N -0.405 114.240 114.554 0.152 0.000 2.913 22 T HA 0.259 4.609 4.350 0.000 0.000 0.297 22 T C 1.312 176.064 174.700 0.087 0.000 1.029 22 T CA -0.624 61.531 62.100 0.091 0.000 1.104 22 T CB 0.562 69.469 68.868 0.066 0.000 0.964 22 T HN 0.652 nan 8.240 nan 0.000 0.532 23 I N 0.912 121.517 120.570 0.059 0.000 2.151 23 I HA -0.227 3.944 4.170 0.000 0.000 0.243 23 I C 2.294 178.438 176.117 0.045 0.000 1.080 23 I CA 1.700 63.026 61.300 0.044 0.000 1.339 23 I CB -0.332 37.687 38.000 0.032 0.000 1.039 23 I HN 0.731 nan 8.210 nan 0.000 0.409 24 D N 0.233 120.661 120.400 0.047 0.000 2.144 24 D HA -0.218 4.422 4.640 0.000 0.000 0.199 24 D C 2.029 178.359 176.300 0.049 0.000 0.984 24 D CA 1.220 55.246 54.000 0.044 0.000 0.834 24 D CB -0.166 40.659 40.800 0.041 0.000 0.955 24 D HN 0.452 nan 8.370 nan 0.000 0.465 25 E N 0.480 120.722 120.200 0.069 0.000 2.072 25 E HA -0.141 4.210 4.350 0.000 0.000 0.191 25 E C 2.012 178.656 176.600 0.074 0.000 0.985 25 E CA 0.936 57.393 56.400 0.094 0.000 0.801 25 E CB 0.079 29.871 29.700 0.153 0.000 0.750 25 E HN 0.146 nan 8.360 nan 0.000 0.452 26 A N 1.267 124.118 122.820 0.052 0.000 1.877 26 A HA -0.100 4.220 4.320 0.000 0.000 0.216 26 A C 2.404 179.966 177.584 -0.037 0.000 1.186 26 A CA 1.776 53.792 52.037 -0.036 0.000 0.620 26 A CB -0.854 18.132 19.000 -0.023 0.000 0.822 26 A HN 0.409 nan 8.150 nan 0.000 0.443 27 A N 0.157 122.975 122.820 -0.003 0.000 1.859 27 A HA -0.229 4.091 4.320 0.000 0.000 0.217 27 A C 2.177 179.762 177.584 0.000 0.000 1.198 27 A CA 1.702 53.740 52.037 0.002 0.000 0.629 27 A CB -0.599 18.414 19.000 0.022 0.000 0.830 27 A HN 0.545 nan 8.150 nan 0.000 0.446 28 R N -0.946 119.560 120.500 0.010 0.000 2.293 28 R HA 0.007 4.347 4.340 0.000 0.000 0.219 28 R C 1.882 178.179 176.300 -0.004 0.000 1.091 28 R CA 0.923 57.028 56.100 0.009 0.000 1.004 28 R CB -0.436 29.876 30.300 0.020 0.000 0.865 28 R HN 0.645 nan 8.270 nan 0.000 0.469 29 L N -0.365 120.843 121.223 -0.025 0.000 2.255 29 L HA -0.066 4.274 4.340 0.000 0.000 0.196 29 L C 2.026 178.860 176.870 -0.060 0.000 1.202 29 L CA 0.569 55.377 54.840 -0.055 0.000 0.819 29 L CB -0.461 41.526 42.059 -0.120 0.000 1.006 29 L HN -0.142 nan 8.230 nan 0.000 0.480 30 V N 0.929 120.795 119.914 -0.080 0.000 2.277 30 V HA -0.488 3.633 4.120 0.000 0.000 0.261 30 V C 2.643 178.711 176.094 -0.045 0.000 1.091 30 V CA 2.433 64.693 62.300 -0.067 0.000 1.090 30 V CB -1.118 30.669 31.823 -0.059 0.000 0.704 30 V HN 0.547 nan 8.190 nan 0.000 0.455 31 K N 0.578 120.962 120.400 -0.027 0.000 2.117 31 K HA -0.269 4.051 4.320 0.000 0.000 0.215 31 K C 1.686 178.272 176.600 -0.023 0.000 1.053 31 K CA 2.520 58.800 56.287 -0.012 0.000 0.935 31 K CB -0.418 32.083 32.500 0.002 0.000 0.719 31 K HN 0.928 nan 8.250 nan 0.000 0.460 32 E N 0.409 120.592 120.200 -0.029 0.000 2.296 32 E HA 0.033 4.383 4.350 0.000 0.000 0.196 32 E C 1.131 177.707 176.600 -0.039 0.000 1.143 32 E CA -0.080 56.302 56.400 -0.031 0.000 1.145 32 E CB -0.073 29.612 29.700 -0.025 0.000 1.215 32 E HN 0.272 nan 8.360 nan 0.000 0.447 33 L N 0.006 121.202 121.223 -0.045 0.000 2.731 33 L HA 0.325 4.666 4.340 0.000 0.000 0.240 33 L C 0.918 177.757 176.870 -0.052 0.000 1.120 33 L CA -0.234 54.579 54.840 -0.046 0.000 0.913 33 L CB 0.636 42.666 42.059 -0.049 0.000 1.213 33 L HN 0.182 nan 8.230 nan 0.000 0.515 34 A N 0.565 123.346 122.820 -0.065 0.000 2.923 34 A HA 0.319 4.640 4.320 0.000 0.000 0.306 34 A C 1.243 178.765 177.584 -0.103 0.000 1.542 34 A CA -0.117 51.858 52.037 -0.103 0.000 1.225 34 A CB -0.551 18.382 19.000 -0.112 0.000 1.147 34 A HN 0.316 nan 8.150 nan 0.000 0.542 35 T N -1.330 113.174 114.554 -0.084 0.000 3.129 35 T HA 0.420 4.770 4.350 0.000 0.000 0.251 35 T C 0.972 175.629 174.700 -0.073 0.000 1.117 35 T CA 0.525 62.588 62.100 -0.061 0.000 1.034 35 T CB -0.226 68.625 68.868 -0.029 0.000 0.968 35 T HN 0.775 nan 8.240 nan 0.000 0.526 36 A N 1.768 124.502 122.820 -0.143 0.000 2.325 36 A HA 0.397 4.717 4.320 0.000 0.000 0.260 36 A C 0.593 178.122 177.584 -0.091 0.000 1.133 36 A CA -0.438 51.508 52.037 -0.153 0.000 0.801 36 A CB 0.183 18.963 19.000 -0.367 0.000 1.092 36 A HN 0.434 nan 8.150 nan 0.000 0.504 37 K N 0.296 120.760 120.400 0.106 0.000 2.997 37 K HA 0.433 4.753 4.320 0.000 0.000 0.249 37 K C -1.318 175.591 176.600 0.516 0.000 1.284 37 K CA 0.128 56.555 56.287 0.234 0.000 1.245 37 K CB -0.480 32.148 32.500 0.213 0.000 1.670 37 K HN 0.537 nan 8.250 nan 0.000 0.385 38 F N -3.499 116.454 119.950 0.006 0.000 3.402 38 F HA 0.076 4.603 4.527 0.000 0.000 0.322 38 F C -1.661 174.149 175.800 0.015 0.000 0.987 38 F CA -1.474 56.532 58.000 0.009 0.000 0.818 38 F CB 0.347 39.351 39.000 0.006 0.000 2.014 38 F HN -0.198 nan 8.300 nan 0.000 0.417 39 D N 2.257 122.698 120.400 0.067 0.000 2.517 39 D HA 0.146 4.786 4.640 0.000 0.000 0.220 39 D C -0.338 175.899 176.300 -0.106 0.000 1.158 39 D CA 0.236 54.220 54.000 -0.027 0.000 0.992 39 D CB 0.193 41.050 40.800 0.095 0.000 1.058 39 D HN 0.499 nan 8.370 nan 0.000 0.516 40 E N 0.711 120.699 120.200 -0.354 0.000 2.534 40 E HA -0.038 4.313 4.350 0.000 0.000 0.264 40 E C -0.032 176.509 176.600 -0.098 0.000 0.981 40 E CA 0.717 56.917 56.400 -0.334 0.000 0.948 40 E CB 0.746 30.257 29.700 -0.315 0.000 0.934 40 E HN 0.220 nan 8.360 nan 0.000 0.459 41 T N 2.248 116.779 114.554 -0.039 0.000 2.799 41 T HA 0.218 4.568 4.350 0.000 0.000 0.286 41 T C -0.239 174.423 174.700 -0.063 0.000 0.973 41 T CA -0.643 61.439 62.100 -0.029 0.000 1.035 41 T CB 0.886 69.757 68.868 0.005 0.000 0.932 41 T HN 0.123 nan 8.240 nan 0.000 0.469 42 V N 5.785 125.636 119.914 -0.106 0.000 2.322 42 V HA 0.190 4.310 4.120 0.000 0.000 0.258 42 V C 0.621 176.628 176.094 -0.144 0.000 1.074 42 V CA -0.623 61.611 62.300 -0.111 0.000 0.909 42 V CB -0.408 31.334 31.823 -0.135 0.000 1.090 42 V HN 0.851 nan 8.190 nan 0.000 0.486 43 E N 4.079 124.215 120.200 -0.106 0.000 2.283 43 E HA 0.697 5.047 4.350 0.000 0.000 0.271 43 E C -1.132 175.330 176.600 -0.229 0.000 1.031 43 E CA -0.861 55.428 56.400 -0.185 0.000 0.868 43 E CB 2.119 31.767 29.700 -0.086 0.000 1.094 43 E HN 0.305 nan 8.360 nan 0.000 0.401 44 V N 2.558 122.228 119.914 -0.407 0.000 2.487 44 V HA 0.253 4.373 4.120 0.000 0.000 0.298 44 V C -0.466 175.382 176.094 -0.410 0.000 1.028 44 V CA -0.767 61.358 62.300 -0.291 0.000 0.860 44 V CB 1.232 32.913 31.823 -0.237 0.000 0.991 44 V HN 0.657 nan 8.190 nan 0.000 0.427 45 H N 2.829 121.958 119.070 0.098 0.000 2.621 45 H HA 0.881 5.437 4.556 0.000 0.000 0.360 45 H C -0.319 175.076 175.328 0.113 0.000 1.163 45 H CA -0.690 55.427 56.048 0.116 0.000 1.194 45 H CB 2.536 32.382 29.762 0.141 0.000 1.649 45 H HN 0.779 nan 8.280 nan 0.000 0.532 46 A N 2.212 125.108 122.820 0.127 0.000 2.500 46 A HA 0.281 4.601 4.320 0.000 0.000 0.291 46 A C -0.981 176.582 177.584 -0.035 0.000 1.048 46 A CA -0.789 51.287 52.037 0.066 0.000 0.791 46 A CB 1.455 20.448 19.000 -0.012 0.000 1.309 46 A HN 0.507 nan 8.150 nan 0.000 0.397 47 K N 2.469 122.873 120.400 0.006 0.000 2.310 47 K HA 0.561 4.881 4.320 0.000 0.000 0.290 47 K C -0.954 175.589 176.600 -0.094 0.000 1.077 47 K CA -0.069 56.201 56.287 -0.029 0.000 0.922 47 K CB -0.279 32.238 32.500 0.029 0.000 1.057 47 K HN 0.482 nan 8.250 nan 0.000 0.479 48 L N 2.758 123.890 121.223 -0.151 0.000 2.379 48 L HA 0.446 4.786 4.340 0.000 0.000 0.269 48 L C 1.174 177.978 176.870 -0.111 0.000 1.084 48 L CA -0.323 54.373 54.840 -0.240 0.000 0.802 48 L CB 1.552 43.346 42.059 -0.440 0.000 1.175 48 L HN 0.753 nan 8.230 nan 0.000 0.448 49 G N 2.847 111.600 108.800 -0.078 0.000 3.343 49 G HA2 0.531 4.491 3.960 0.000 0.000 0.279 49 G HA3 0.531 4.491 3.960 0.000 0.000 0.279 49 G C -0.210 174.746 174.900 0.093 0.000 0.919 49 G CA 0.015 45.131 45.100 0.027 0.000 1.812 49 G HN 0.611 nan 8.290 nan 0.000 0.584 50 I N -2.740 117.869 120.570 0.065 0.000 3.334 50 I HA 0.690 4.860 4.170 0.000 0.000 0.316 50 I C -2.005 174.146 176.117 0.057 0.000 1.251 50 I CA -1.467 59.890 61.300 0.095 0.000 0.929 50 I CB 2.350 40.431 38.000 0.135 0.000 1.317 50 I HN -0.007 nan 8.210 nan 0.000 0.479 51 D N 2.587 123.021 120.400 0.057 0.000 2.280 51 D HA 0.465 5.106 4.640 0.000 0.000 0.236 51 D C -1.799 174.526 176.300 0.042 0.000 1.082 51 D CA -2.334 51.691 54.000 0.042 0.000 0.834 51 D CB 2.063 42.886 40.800 0.038 0.000 1.100 51 D HN 0.350 nan 8.370 nan 0.000 0.486 52 P HA -0.129 nan 4.420 nan 0.000 0.218 52 P C 1.018 178.338 177.300 0.033 0.000 1.152 52 P CA 0.742 63.862 63.100 0.033 0.000 0.826 52 P CB 0.238 31.954 31.700 0.027 0.000 0.790 53 R N -0.508 120.009 120.500 0.029 0.000 2.200 53 R HA 0.101 4.441 4.340 0.000 0.000 0.208 53 R C 1.114 177.430 176.300 0.027 0.000 1.033 53 R CA 0.237 56.353 56.100 0.026 0.000 1.000 53 R CB -0.615 29.698 30.300 0.022 0.000 0.906 53 R HN 0.033 nan 8.270 nan 0.000 0.462 54 R N 2.443 122.961 120.500 0.029 0.000 2.351 54 R HA 0.049 4.389 4.340 0.000 0.000 0.321 54 R C 0.751 177.071 176.300 0.033 0.000 1.182 54 R CA 0.093 56.211 56.100 0.029 0.000 1.011 54 R CB 0.946 31.263 30.300 0.028 0.000 1.048 54 R HN 0.200 nan 8.270 nan 0.000 0.490 55 S N 3.132 118.849 115.700 0.029 0.000 2.380 55 S HA -0.231 4.239 4.470 0.000 0.000 0.229 55 S C 1.454 176.075 174.600 0.036 0.000 1.050 55 S CA 2.245 60.464 58.200 0.032 0.000 1.100 55 S CB -0.038 63.178 63.200 0.026 0.000 0.984 55 S HN 0.754 nan 8.310 nan 0.000 0.434 56 D N 0.106 120.524 120.400 0.030 0.000 2.239 56 D HA -0.231 4.409 4.640 0.000 0.000 0.202 56 D C 1.680 178.001 176.300 0.035 0.000 0.993 56 D CA 1.297 55.313 54.000 0.027 0.000 0.874 56 D CB -0.554 40.258 40.800 0.019 0.000 0.922 56 D HN 0.620 nan 8.370 nan 0.000 0.464 57 Q N -0.059 119.768 119.800 0.044 0.000 2.198 57 Q HA 0.096 4.436 4.340 0.000 0.000 0.209 57 Q C -0.448 175.603 176.000 0.084 0.000 0.848 57 Q CA -0.414 55.425 55.803 0.060 0.000 0.974 57 Q CB 0.203 28.976 28.738 0.058 0.000 1.115 57 Q HN 0.063 nan 8.270 nan 0.000 0.494 58 N N -0.647 118.100 118.700 0.079 0.000 2.509 58 N HA 0.252 4.992 4.740 0.000 0.000 0.287 58 N C -1.393 174.189 175.510 0.120 0.000 1.121 58 N CA -0.207 52.897 53.050 0.090 0.000 0.977 58 N CB 1.656 40.186 38.487 0.071 0.000 1.167 58 N HN -0.110 nan 8.380 nan 0.000 0.476 59 V N 2.241 122.237 119.914 0.137 0.000 2.483 59 V HA 0.628 4.748 4.120 0.000 0.000 0.295 59 V C 0.222 176.444 176.094 0.213 0.000 1.035 59 V CA -0.599 61.813 62.300 0.187 0.000 0.896 59 V CB 1.182 33.120 31.823 0.192 0.000 0.986 59 V HN 0.611 nan 8.190 nan 0.000 0.447 60 R N 1.820 122.492 120.500 0.286 0.000 2.664 60 R HA 0.666 5.006 4.340 0.000 0.000 0.266 60 R C -0.542 175.867 176.300 0.182 0.000 1.046 60 R CA 0.180 56.419 56.100 0.231 0.000 0.885 60 R CB 2.375 32.748 30.300 0.121 0.000 1.254 60 R HN 1.152 nan 8.270 nan 0.000 0.465 61 G N 0.533 109.187 108.800 -0.242 0.000 2.368 61 G HA2 0.184 4.144 3.960 0.000 0.000 0.302 61 G HA3 0.184 4.144 3.960 0.000 0.000 0.302 61 G C -1.032 173.175 174.900 -1.156 0.000 1.329 61 G CA -0.110 44.725 45.100 -0.441 0.000 0.935 61 G HN 0.759 nan 8.290 nan 0.000 0.590 62 T N -3.251 110.914 114.554 -0.649 0.000 2.762 62 T HA 0.935 5.286 4.350 0.000 0.000 0.272 62 T C -0.769 173.798 174.700 -0.222 0.000 0.982 62 T CA -0.343 61.423 62.100 -0.557 0.000 1.013 62 T CB 1.752 70.478 68.868 -0.237 0.000 1.309 62 T HN 2.278 nan 8.240 nan 0.000 0.572 63 V N -0.246 119.643 119.914 -0.042 0.000 3.036 63 V HA 0.531 4.651 4.120 0.000 0.000 0.280 63 V C -1.530 174.614 176.094 0.084 0.000 1.497 63 V CA -0.604 61.750 62.300 0.090 0.000 0.982 63 V CB 2.215 34.167 31.823 0.215 0.000 1.171 63 V HN 1.156 nan 8.190 nan 0.000 0.444 64 S N 6.781 122.518 115.700 0.062 0.000 2.410 64 S HA 0.610 5.081 4.470 0.000 0.000 0.304 64 S C -0.258 174.368 174.600 0.043 0.000 1.095 64 S CA -0.496 57.733 58.200 0.047 0.000 1.089 64 S CB 0.560 63.778 63.200 0.029 0.000 0.968 64 S HN 0.623 nan 8.310 nan 0.000 0.480 65 L N 5.072 126.324 121.223 0.048 0.000 2.455 65 L HA 0.164 4.504 4.340 0.000 0.000 0.272 65 L C -1.506 175.349 176.870 -0.026 0.000 1.174 65 L CA -1.515 53.338 54.840 0.023 0.000 0.869 65 L CB -0.109 41.973 42.059 0.038 0.000 1.130 65 L HN 0.375 nan 8.230 nan 0.000 0.474 66 P HA -0.159 nan 4.420 nan 0.000 0.216 66 P C 0.981 178.180 177.300 -0.169 0.000 1.150 66 P CA 1.449 64.410 63.100 -0.232 0.000 0.837 66 P CB 0.128 31.524 31.700 -0.506 0.000 0.786 67 H N -2.104 117.025 119.070 0.098 0.000 2.586 67 H HA 0.354 4.910 4.556 0.000 0.000 0.273 67 H C 1.327 176.767 175.328 0.186 0.000 0.997 67 H CA 0.616 56.757 56.048 0.154 0.000 1.177 67 H CB -0.344 29.552 29.762 0.222 0.000 1.471 67 H HN 0.064 nan 8.280 nan 0.000 0.538 68 G N 0.900 109.809 108.800 0.182 0.000 2.915 68 G HA2 -0.275 3.685 3.960 0.000 0.000 0.337 68 G HA3 -0.275 3.685 3.960 0.000 0.000 0.337 68 G C 0.665 175.644 174.900 0.132 0.000 1.477 68 G CA -0.080 45.102 45.100 0.136 0.000 0.916 68 G HN 0.376 nan 8.290 nan 0.000 0.550 69 L N 1.543 122.814 121.223 0.080 0.000 2.599 69 L HA 0.262 4.602 4.340 0.000 0.000 0.230 69 L C 2.191 179.147 176.870 0.143 0.000 1.141 69 L CA 0.889 55.743 54.840 0.024 0.000 0.877 69 L CB -0.625 41.436 42.059 0.004 0.000 1.009 69 L HN 1.894 nan 8.230 nan 0.000 0.447 70 G N 1.931 110.886 108.800 0.259 0.000 2.334 70 G HA2 -0.313 3.647 3.960 0.000 0.000 0.279 70 G HA3 -0.313 3.647 3.960 0.000 0.000 0.279 70 G C 0.022 175.036 174.900 0.191 0.000 0.918 70 G CA 1.015 46.291 45.100 0.295 0.000 1.314 70 G HN 0.470 nan 8.290 nan 0.000 0.463 71 K N -1.097 119.374 120.400 0.119 0.000 2.303 71 K HA 0.530 4.850 4.320 0.000 0.000 0.258 71 K C -0.752 175.884 176.600 0.060 0.000 0.846 71 K CA -0.882 55.457 56.287 0.086 0.000 0.686 71 K CB 0.742 33.289 32.500 0.077 0.000 1.425 71 K HN 0.177 nan 8.250 nan 0.000 0.345 72 Q N 0.837 120.667 119.800 0.049 0.000 2.257 72 Q HA 0.604 4.944 4.340 0.000 0.000 0.262 72 Q C -1.930 174.090 176.000 0.034 0.000 0.997 72 Q CA -0.615 55.211 55.803 0.039 0.000 0.873 72 Q CB 2.135 30.895 28.738 0.036 0.000 1.312 72 Q HN 0.266 nan 8.270 nan 0.000 0.450 73 V N 4.463 124.396 119.914 0.032 0.000 2.624 73 V HA 0.451 4.571 4.120 0.000 0.000 0.294 73 V C -1.736 174.379 176.094 0.035 0.000 1.077 73 V CA -0.634 61.685 62.300 0.033 0.000 0.905 73 V CB 1.439 33.279 31.823 0.027 0.000 1.025 73 V HN 0.871 nan 8.190 nan 0.000 0.440 74 R N 6.167 126.701 120.500 0.057 0.000 2.565 74 R HA 0.453 4.793 4.340 0.000 0.000 0.286 74 R C -0.314 176.039 176.300 0.088 0.000 1.256 74 R CA -0.469 55.676 56.100 0.074 0.000 1.238 74 R CB 0.647 31.026 30.300 0.131 0.000 1.153 74 R HN 0.484 nan 8.270 nan 0.000 0.553 75 V N 3.053 122.990 119.914 0.039 0.000 3.061 75 V HA -0.055 4.065 4.120 0.000 0.000 0.306 75 V C 0.430 176.550 176.094 0.044 0.000 1.118 75 V CA 0.101 62.417 62.300 0.028 0.000 1.231 75 V CB 0.331 32.155 31.823 0.001 0.000 0.956 75 V HN 0.525 nan 8.190 nan 0.000 0.499 76 L N 2.981 124.202 121.223 -0.004 0.000 2.386 76 L HA 0.844 5.184 4.340 0.000 0.000 0.271 76 L C -0.108 176.743 176.870 -0.032 0.000 0.993 76 L CA -0.085 54.735 54.840 -0.033 0.000 0.819 76 L CB 1.595 43.493 42.059 -0.268 0.000 1.294 76 L HN 0.839 nan 8.230 nan 0.000 0.414 77 A N 5.207 128.035 122.820 0.012 0.000 2.380 77 A HA 0.908 5.228 4.320 0.000 0.000 0.315 77 A C -1.060 176.528 177.584 0.005 0.000 1.101 77 A CA -0.421 51.619 52.037 0.006 0.000 0.771 77 A CB 1.146 20.162 19.000 0.027 0.000 1.287 77 A HN 0.618 nan 8.150 nan 0.000 0.436 78 I N 1.290 121.858 120.570 -0.003 0.000 2.576 78 I HA 0.504 4.674 4.170 0.000 0.000 0.279 78 I C 0.195 176.319 176.117 0.012 0.000 1.114 78 I CA 0.105 61.407 61.300 0.002 0.000 1.076 78 I CB 1.406 39.396 38.000 -0.017 0.000 1.212 78 I HN 0.829 nan 8.210 nan 0.000 0.472 79 A N 5.328 128.164 122.820 0.027 0.000 2.726 79 A HA 0.861 5.181 4.320 0.000 0.000 0.248 79 A C -0.986 176.625 177.584 0.046 0.000 1.249 79 A CA -0.643 51.419 52.037 0.042 0.000 0.846 79 A CB 1.874 20.903 19.000 0.049 0.000 1.391 79 A HN 0.476 nan 8.150 nan 0.000 0.497 80 K N -0.723 119.711 120.400 0.057 0.000 2.613 80 K HA 0.482 4.803 4.320 0.000 0.000 0.248 80 K C 0.546 177.169 176.600 0.038 0.000 0.959 80 K CA 0.382 56.697 56.287 0.048 0.000 0.855 80 K CB 0.829 33.364 32.500 0.060 0.000 1.143 80 K HN 1.907 nan 8.250 nan 0.000 0.437 81 G N 3.920 112.736 108.800 0.027 0.000 2.634 81 G HA2 -0.491 3.469 3.960 0.000 0.000 0.318 81 G HA3 -0.491 3.469 3.960 0.000 0.000 0.318 81 G C 0.851 175.764 174.900 0.021 0.000 1.207 81 G CA 0.840 45.952 45.100 0.020 0.000 0.987 81 G HN 0.864 nan 8.290 nan 0.000 0.547 82 E N 0.420 120.630 120.200 0.017 0.000 2.233 82 E HA -0.235 4.115 4.350 0.000 0.000 0.199 82 E C 1.974 178.589 176.600 0.025 0.000 1.004 82 E CA 1.719 58.129 56.400 0.016 0.000 0.819 82 E CB -0.194 29.510 29.700 0.007 0.000 0.738 82 E HN 0.513 nan 8.360 nan 0.000 0.478 83 K N 0.599 121.022 120.400 0.038 0.000 2.305 83 K HA 0.079 4.399 4.320 0.000 0.000 0.199 83 K C 2.169 178.792 176.600 0.039 0.000 1.047 83 K CA 0.514 56.830 56.287 0.049 0.000 0.976 83 K CB -0.088 32.459 32.500 0.078 0.000 0.765 83 K HN 0.335 nan 8.250 nan 0.000 0.474 84 I N 1.115 121.706 120.570 0.034 0.000 2.423 84 I HA -0.287 3.883 4.170 0.000 0.000 0.254 84 I C 1.894 178.026 176.117 0.026 0.000 1.151 84 I CA 1.259 62.578 61.300 0.031 0.000 1.421 84 I CB -0.139 37.878 38.000 0.029 0.000 1.079 84 I HN 0.088 nan 8.210 nan 0.000 0.431 85 K N 0.914 121.328 120.400 0.023 0.000 1.991 85 K HA -0.182 4.138 4.320 0.000 0.000 0.207 85 K C 1.998 178.609 176.600 0.017 0.000 1.045 85 K CA 1.198 57.496 56.287 0.018 0.000 0.937 85 K CB -0.281 32.228 32.500 0.015 0.000 0.720 85 K HN 0.164 nan 8.250 nan 0.000 0.438 86 E N 0.305 120.518 120.200 0.021 0.000 2.284 86 E HA -0.258 4.092 4.350 0.000 0.000 0.200 86 E C 1.536 178.147 176.600 0.019 0.000 1.008 86 E CA 1.143 57.555 56.400 0.021 0.000 0.829 86 E CB 0.014 29.731 29.700 0.029 0.000 0.744 86 E HN 0.373 nan 8.360 nan 0.000 0.491 87 A N 0.729 123.561 122.820 0.020 0.000 1.878 87 A HA -0.088 4.232 4.320 0.000 0.000 0.213 87 A C 1.890 179.479 177.584 0.008 0.000 1.192 87 A CA 1.030 53.076 52.037 0.015 0.000 0.619 87 A CB -0.294 18.718 19.000 0.020 0.000 0.837 87 A HN 0.266 nan 8.150 nan 0.000 0.446 88 E N 0.246 120.453 120.200 0.011 0.000 2.118 88 E HA -0.217 4.133 4.350 0.000 0.000 0.195 88 E C 1.936 178.535 176.600 -0.001 0.000 0.992 88 E CA 1.498 57.901 56.400 0.005 0.000 0.804 88 E CB -0.194 29.513 29.700 0.011 0.000 0.741 88 E HN 0.731 nan 8.360 nan 0.000 0.458 89 E N 0.694 120.896 120.200 0.004 0.000 2.072 89 E HA -0.154 4.196 4.350 0.000 0.000 0.191 89 E C 2.115 178.716 176.600 0.001 0.000 0.985 89 E CA 0.881 57.283 56.400 0.003 0.000 0.801 89 E CB -0.158 29.546 29.700 0.007 0.000 0.750 89 E HN 0.217 nan 8.360 nan 0.000 0.452 90 A N 0.537 123.358 122.820 0.002 0.000 2.070 90 A HA 0.002 4.322 4.320 0.000 0.000 0.220 90 A C 1.917 179.497 177.584 -0.006 0.000 1.159 90 A CA 1.398 53.436 52.037 0.001 0.000 0.656 90 A CB -0.551 18.451 19.000 0.004 0.000 0.800 90 A HN 0.419 nan 8.150 nan 0.000 0.453 91 G N -2.710 106.081 108.800 -0.014 0.000 2.148 91 G HA2 0.185 4.145 3.960 0.000 0.000 0.203 91 G HA3 0.185 4.145 3.960 0.000 0.000 0.203 91 G C 0.324 175.198 174.900 -0.043 0.000 0.993 91 G CA 0.180 45.263 45.100 -0.027 0.000 0.661 91 G HN 1.600 nan 8.290 nan 0.000 0.518 92 A N 0.060 122.859 122.820 -0.035 0.000 2.546 92 A HA 0.484 4.804 4.320 0.000 0.000 0.243 92 A C 1.120 178.637 177.584 -0.111 0.000 1.063 92 A CA 1.196 53.207 52.037 -0.044 0.000 0.757 92 A CB 0.126 19.118 19.000 -0.014 0.000 0.991 92 A HN 0.320 nan 8.150 nan 0.000 0.503 93 D N -0.155 120.137 120.400 -0.181 0.000 2.264 93 D HA -0.011 4.629 4.640 0.000 0.000 0.208 93 D C -0.718 175.060 176.300 -0.871 0.000 0.966 93 D CA 1.970 55.686 54.000 -0.472 0.000 0.864 93 D CB -0.047 40.502 40.800 -0.418 0.000 0.933 93 D HN 0.568 nan 8.370 nan 0.000 0.499 94 Y N -0.603 119.746 120.300 0.081 0.000 2.359 94 Y HA 0.334 4.885 4.550 0.000 0.000 0.336 94 Y C -0.441 175.492 175.900 0.056 0.000 1.098 94 Y CA -0.977 57.177 58.100 0.089 0.000 1.272 94 Y CB 0.745 39.317 38.460 0.186 0.000 1.112 94 Y HN -0.358 nan 8.280 nan 0.000 0.481 95 V N 1.862 121.875 119.914 0.165 0.000 3.109 95 V HA 0.995 5.116 4.120 0.000 0.000 0.317 95 V C 0.578 176.727 176.094 0.093 0.000 1.074 95 V CA 0.177 62.534 62.300 0.096 0.000 1.033 95 V CB 1.507 33.363 31.823 0.055 0.000 1.111 95 V HN 0.908 nan 8.190 nan 0.000 0.458 96 G N 0.016 108.852 108.800 0.061 0.000 2.512 96 G HA2 0.589 4.549 3.960 0.000 0.000 0.181 96 G HA3 0.589 4.549 3.960 0.000 0.000 0.181 96 G C -0.410 174.512 174.900 0.036 0.000 1.173 96 G CA 0.341 45.469 45.100 0.047 0.000 0.988 96 G HN 1.229 nan 8.290 nan 0.000 0.485 97 G N -1.548 107.270 108.800 0.030 0.000 2.911 97 G HA2 0.545 4.505 3.960 0.000 0.000 0.299 97 G HA3 0.545 4.505 3.960 0.000 0.000 0.299 97 G C 0.091 175.004 174.900 0.021 0.000 1.283 97 G CA 0.387 45.503 45.100 0.025 0.000 0.805 97 G HN 0.522 nan 8.290 nan 0.000 0.548 98 E N 0.181 120.393 120.200 0.020 0.000 2.409 98 E HA -0.059 4.291 4.350 0.000 0.000 0.198 98 E C 0.811 177.420 176.600 0.016 0.000 1.024 98 E CA 0.713 57.123 56.400 0.017 0.000 0.861 98 E CB 0.118 29.828 29.700 0.018 0.000 0.788 98 E HN 0.599 nan 8.360 nan 0.000 0.521 99 E N 0.625 120.835 120.200 0.016 0.000 2.321 99 E HA 0.015 4.365 4.350 0.000 0.000 0.189 99 E C 0.837 177.445 176.600 0.013 0.000 1.125 99 E CA 0.075 56.482 56.400 0.012 0.000 1.005 99 E CB 0.227 29.932 29.700 0.010 0.000 1.140 99 E HN 0.287 nan 8.360 nan 0.000 0.457 100 I N -1.203 119.379 120.570 0.019 0.000 4.864 100 I HA 0.002 4.173 4.170 0.000 0.000 0.337 100 I C 1.347 177.489 176.117 0.043 0.000 1.283 100 I CA -0.043 61.273 61.300 0.026 0.000 1.350 100 I CB -0.177 37.844 38.000 0.034 0.000 1.412 100 I HN 0.058 nan 8.210 nan 0.000 0.487 101 I N 2.117 122.707 120.570 0.033 0.000 2.450 101 I HA -0.322 3.848 4.170 0.000 0.000 0.260 101 I C 2.607 178.757 176.117 0.056 0.000 1.145 101 I CA 1.627 62.949 61.300 0.037 0.000 1.413 101 I CB -0.953 37.061 38.000 0.025 0.000 1.090 101 I HN 0.287 nan 8.210 nan 0.000 0.445 102 Q N 1.067 120.897 119.800 0.050 0.000 1.967 102 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 102 Q C 2.244 178.291 176.000 0.078 0.000 0.985 102 Q CA 1.849 57.682 55.803 0.049 0.000 0.839 102 Q CB -0.297 28.457 28.738 0.026 0.000 0.906 102 Q HN 0.393 nan 8.270 nan 0.000 0.423 103 K N -0.293 120.158 120.400 0.086 0.000 2.032 103 K HA -0.209 4.111 4.320 0.000 0.000 0.218 103 K C 2.042 178.800 176.600 0.262 0.000 1.054 103 K CA 2.109 58.472 56.287 0.126 0.000 0.941 103 K CB -0.475 32.059 32.500 0.058 0.000 0.720 103 K HN 0.313 nan 8.250 nan 0.000 0.449 104 I N 0.767 121.540 120.570 0.339 0.000 2.493 104 I HA -0.219 3.952 4.170 0.000 0.000 0.254 104 I C 2.097 178.322 176.117 0.180 0.000 1.160 104 I CA 0.313 61.805 61.300 0.320 0.000 1.445 104 I CB -0.159 37.985 38.000 0.241 0.000 1.086 104 I HN 0.166 nan 8.210 nan 0.000 0.433 105 L N 0.515 121.815 121.223 0.129 0.000 2.456 105 L HA -0.150 4.190 4.340 0.000 0.000 0.224 105 L C 1.508 178.424 176.870 0.076 0.000 1.148 105 L CA 1.818 56.708 54.840 0.083 0.000 0.825 105 L CB -0.696 41.400 42.059 0.061 0.000 0.937 105 L HN 0.216 nan 8.230 nan 0.000 0.450 106 D N -1.862 118.595 120.400 0.095 0.000 2.525 106 D HA 0.241 4.881 4.640 0.000 0.000 0.248 106 D C 1.620 177.970 176.300 0.084 0.000 1.000 106 D CA 1.107 55.152 54.000 0.076 0.000 0.923 106 D CB 0.898 41.738 40.800 0.067 0.000 1.101 106 D HN 0.350 nan 8.370 nan 0.000 0.493 107 G N -0.159 108.718 108.800 0.128 0.000 4.320 107 G HA2 -0.090 3.870 3.960 0.000 0.000 0.150 107 G HA3 -0.090 3.870 3.960 0.000 0.000 0.150 107 G C -0.734 174.273 174.900 0.178 0.000 0.889 107 G CA -0.550 44.623 45.100 0.120 0.000 0.877 107 G HN 0.090 nan 8.290 nan 0.000 0.425 108 W N 2.981 124.307 121.300 0.044 0.000 2.489 108 W HA 0.602 5.263 4.660 0.000 0.000 0.327 108 W C 0.474 177.065 176.519 0.120 0.000 1.436 108 W CA -0.058 57.324 57.345 0.062 0.000 1.315 108 W CB 0.577 30.079 29.460 0.070 0.000 1.373 108 W HN -0.007 nan 8.180 nan 0.000 0.557 109 M N 4.716 124.057 119.600 -0.432 0.000 2.327 109 M HA 0.039 4.519 4.480 0.000 0.000 0.365 109 M C -0.190 175.321 176.300 -1.315 0.000 0.992 109 M CA 0.076 54.875 55.300 -0.834 0.000 0.985 109 M CB -0.114 32.193 32.600 -0.490 0.000 1.673 109 M HN 0.245 nan 8.290 nan 0.000 0.586 110 D N 2.479 122.304 120.400 -0.958 0.000 2.801 110 D HA 0.291 4.931 4.640 0.000 0.000 0.232 110 D C -0.506 175.601 176.300 -0.322 0.000 1.128 110 D CA 0.300 54.026 54.000 -0.457 0.000 1.003 110 D CB -0.503 40.316 40.800 0.031 0.000 1.110 110 D HN 0.194 nan 8.370 nan 0.000 0.477 111 F N -2.095 117.662 119.950 -0.321 0.000 2.613 111 F HA 0.440 4.967 4.527 0.000 0.000 0.310 111 F C 0.266 175.989 175.800 -0.129 0.000 1.085 111 F CA -1.255 56.619 58.000 -0.210 0.000 0.945 111 F CB 1.035 39.810 39.000 -0.375 0.000 1.298 111 F HN -0.373 nan 8.300 nan 0.000 0.455 112 D N 1.178 121.702 120.400 0.207 0.000 2.278 112 D HA 0.378 5.018 4.640 0.000 0.000 0.228 112 D C 0.468 176.865 176.300 0.162 0.000 1.020 112 D CA 1.664 55.728 54.000 0.108 0.000 0.922 112 D CB -0.006 40.837 40.800 0.071 0.000 1.051 112 D HN 0.775 nan 8.370 nan 0.000 0.452 113 A N -0.246 122.652 122.820 0.130 0.000 2.281 113 A HA 0.659 4.980 4.320 0.000 0.000 0.329 113 A C -1.032 176.567 177.584 0.025 0.000 1.122 113 A CA -0.427 51.654 52.037 0.074 0.000 0.850 113 A CB 1.572 20.590 19.000 0.031 0.000 1.207 113 A HN 0.020 nan 8.150 nan 0.000 0.495 114 V N 1.742 121.646 119.914 -0.018 0.000 2.501 114 V HA 0.432 4.552 4.120 0.000 0.000 0.277 114 V C -0.421 175.634 176.094 -0.066 0.000 1.004 114 V CA -0.463 61.780 62.300 -0.095 0.000 0.862 114 V CB 0.775 32.508 31.823 -0.150 0.000 1.035 114 V HN 0.982 nan 8.190 nan 0.000 0.448 115 V N 1.363 121.243 119.914 -0.058 0.000 2.881 115 V HA 1.101 5.221 4.120 0.000 0.000 0.316 115 V C 0.087 176.148 176.094 -0.055 0.000 1.070 115 V CA -0.640 61.628 62.300 -0.052 0.000 0.976 115 V CB 1.774 33.572 31.823 -0.041 0.000 1.038 115 V HN 1.164 nan 8.190 nan 0.000 0.446 116 A N 1.546 124.327 122.820 -0.065 0.000 2.612 116 A HA 0.864 5.184 4.320 0.000 0.000 0.293 116 A C -0.288 177.238 177.584 -0.098 0.000 1.075 116 A CA -0.196 51.803 52.037 -0.062 0.000 0.680 116 A CB 1.554 20.521 19.000 -0.055 0.000 1.279 116 A HN 1.414 nan 8.150 nan 0.000 0.411 117 T N -0.082 114.425 114.554 -0.078 0.000 2.875 117 T HA 0.525 4.876 4.350 0.000 0.000 0.284 117 T C -2.256 172.347 174.700 -0.161 0.000 0.995 117 T CA -1.704 60.303 62.100 -0.155 0.000 1.060 117 T CB 1.239 70.141 68.868 0.056 0.000 0.967 117 T HN 0.236 nan 8.240 nan 0.000 0.476 118 P HA -0.118 nan 4.420 nan 0.000 0.222 118 P C 0.594 177.958 177.300 0.107 0.000 1.142 118 P CA 1.041 64.045 63.100 -0.160 0.000 0.788 118 P CB -0.177 31.331 31.700 -0.320 0.000 0.767 119 D N -1.876 118.686 120.400 0.271 0.000 2.319 119 D HA -0.017 4.623 4.640 0.000 0.000 0.230 119 D C 0.823 177.194 176.300 0.117 0.000 1.094 119 D CA 0.077 54.217 54.000 0.234 0.000 0.856 119 D CB -0.459 40.507 40.800 0.276 0.000 0.915 119 D HN 0.166 nan 8.370 nan 0.000 0.517 120 V N -4.135 115.825 119.914 0.076 0.000 3.537 120 V HA 0.261 4.382 4.120 0.000 0.000 0.315 120 V C 1.150 177.255 176.094 0.020 0.000 1.541 120 V CA -0.473 61.852 62.300 0.043 0.000 1.160 120 V CB 0.160 32.006 31.823 0.038 0.000 0.998 120 V HN 0.008 nan 8.190 nan 0.000 0.473 121 M N 1.314 120.924 119.600 0.017 0.000 2.419 121 M HA 0.228 4.708 4.480 0.000 0.000 0.264 121 M C 2.181 178.484 176.300 0.005 0.000 1.082 121 M CA 1.520 56.819 55.300 -0.002 0.000 1.119 121 M CB -1.149 31.444 32.600 -0.013 0.000 1.398 121 M HN 0.553 nan 8.290 nan 0.000 0.453 122 G N 0.956 109.765 108.800 0.015 0.000 2.628 122 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 122 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 122 G C 1.630 176.536 174.900 0.010 0.000 1.240 122 G CA 1.768 46.876 45.100 0.014 0.000 0.792 122 G HN 0.514 nan 8.290 nan 0.000 0.593 123 A N -0.362 122.464 122.820 0.010 0.000 1.877 123 A HA 0.089 4.409 4.320 0.000 0.000 0.216 123 A C 2.636 180.223 177.584 0.005 0.000 1.186 123 A CA 2.117 54.159 52.037 0.009 0.000 0.620 123 A CB -0.687 18.319 19.000 0.011 0.000 0.822 123 A HN 0.378 nan 8.150 nan 0.000 0.443 124 V N -0.052 119.861 119.914 -0.001 0.000 2.407 124 V HA -0.172 3.948 4.120 0.000 0.000 0.248 124 V C 2.722 178.812 176.094 -0.008 0.000 1.055 124 V CA 1.908 64.202 62.300 -0.009 0.000 1.049 124 V CB -1.431 30.380 31.823 -0.020 0.000 0.662 124 V HN 0.609 nan 8.190 nan 0.000 0.455 125 G N -1.198 107.599 108.800 -0.005 0.000 2.403 125 G HA2 -0.124 3.836 3.960 0.000 0.000 0.216 125 G HA3 -0.124 3.836 3.960 0.000 0.000 0.216 125 G C 1.745 176.646 174.900 0.002 0.000 1.154 125 G CA 1.116 46.214 45.100 -0.004 0.000 0.784 125 G HN 0.512 nan 8.290 nan 0.000 0.538 126 S N 0.062 115.765 115.700 0.005 0.000 2.583 126 S HA 0.097 4.567 4.470 0.000 0.000 0.203 126 S C 1.699 176.305 174.600 0.010 0.000 0.952 126 S CA 0.085 58.289 58.200 0.007 0.000 0.887 126 S CB -0.010 63.196 63.200 0.008 0.000 0.857 126 S HN 0.226 nan 8.310 nan 0.000 0.611 127 K N 1.308 121.714 120.400 0.011 0.000 2.699 127 K HA 0.093 4.414 4.320 0.000 0.000 0.197 127 K C -0.266 176.344 176.600 0.017 0.000 1.017 127 K CA 0.548 56.844 56.287 0.015 0.000 1.006 127 K CB -0.296 32.213 32.500 0.016 0.000 0.819 127 K HN 0.266 nan 8.250 nan 0.000 0.493 128 L N -1.842 119.389 121.223 0.013 0.000 3.447 128 L HA 0.140 4.481 4.340 0.000 0.000 0.353 128 L C 0.930 177.809 176.870 0.015 0.000 1.338 128 L CA -0.372 54.477 54.840 0.016 0.000 0.899 128 L CB 1.237 43.301 42.059 0.008 0.000 1.332 128 L HN 0.099 nan 8.230 nan 0.000 0.608 129 G N -0.412 108.396 108.800 0.013 0.000 3.126 129 G HA2 -0.012 3.948 3.960 0.000 0.000 0.224 129 G HA3 -0.012 3.948 3.960 0.000 0.000 0.224 129 G C 1.099 176.007 174.900 0.014 0.000 1.142 129 G CA -0.142 44.965 45.100 0.012 0.000 0.759 129 G HN 0.100 nan 8.290 nan 0.000 0.550 130 R N 0.217 120.726 120.500 0.016 0.000 2.552 130 R HA 0.521 4.861 4.340 0.000 0.000 0.314 130 R C 0.894 177.205 176.300 0.018 0.000 1.041 130 R CA 0.098 56.207 56.100 0.015 0.000 1.076 130 R CB -0.476 29.833 30.300 0.014 0.000 1.290 130 R HN 0.343 nan 8.270 nan 0.000 0.563 131 I N -1.532 119.053 120.570 0.026 0.000 4.922 131 I HA 0.070 4.241 4.170 0.000 0.000 0.331 131 I C 0.542 176.689 176.117 0.049 0.000 1.260 131 I CA 0.167 61.490 61.300 0.038 0.000 1.366 131 I CB 0.746 38.782 38.000 0.059 0.000 1.386 131 I HN 0.036 nan 8.210 nan 0.000 0.483 132 L N -0.129 121.120 121.223 0.044 0.000 2.966 132 L HA 0.408 4.749 4.340 0.000 0.000 0.262 132 L C 1.858 178.744 176.870 0.026 0.000 1.165 132 L CA 0.339 55.209 54.840 0.050 0.000 0.978 132 L CB 0.610 42.696 42.059 0.046 0.000 1.337 132 L HN 0.146 nan 8.230 nan 0.000 0.563 133 G N 1.374 110.185 108.800 0.018 0.000 2.497 133 G HA2 0.002 3.962 3.960 0.000 0.000 0.210 133 G HA3 0.002 3.962 3.960 0.000 0.000 0.210 133 G C -0.993 173.913 174.900 0.010 0.000 1.177 133 G CA 0.483 45.591 45.100 0.012 0.000 0.822 133 G HN 0.188 nan 8.290 nan 0.000 0.550 134 P HA 0.136 nan 4.420 nan 0.000 0.242 134 P C 1.085 178.383 177.300 -0.003 0.000 1.197 134 P CA 0.675 63.776 63.100 0.002 0.000 0.765 134 P CB 0.355 32.053 31.700 -0.002 0.000 0.936 135 R N -2.156 118.344 120.500 -0.001 0.000 2.476 135 R HA 0.365 4.706 4.340 0.000 0.000 0.276 135 R C 1.526 177.827 176.300 0.003 0.000 0.941 135 R CA 0.551 56.645 56.100 -0.009 0.000 1.088 135 R CB -0.752 29.534 30.300 -0.023 0.000 1.216 135 R HN 0.050 nan 8.270 nan 0.000 0.533 136 G N 1.004 109.810 108.800 0.010 0.000 2.196 136 G HA2 -0.337 3.623 3.960 0.000 0.000 0.268 136 G HA3 -0.337 3.623 3.960 0.000 0.000 0.268 136 G C 0.878 175.788 174.900 0.016 0.000 0.975 136 G CA 0.785 45.892 45.100 0.013 0.000 0.648 136 G HN 0.343 nan 8.290 nan 0.000 0.538 137 L N 0.112 121.354 121.223 0.031 0.000 2.551 137 L HA 0.080 4.420 4.340 0.000 0.000 0.230 137 L C 1.592 178.479 176.870 0.029 0.000 1.163 137 L CA 0.092 54.964 54.840 0.054 0.000 0.826 137 L CB -0.421 41.719 42.059 0.134 0.000 0.943 137 L HN 0.326 nan 8.230 nan 0.000 0.452 138 L N 2.859 124.091 121.223 0.015 0.000 2.500 138 L HA 0.227 4.567 4.340 0.000 0.000 0.272 138 L C -1.976 174.885 176.870 -0.016 0.000 1.149 138 L CA -1.436 53.403 54.840 -0.002 0.000 0.897 138 L CB 0.139 42.199 42.059 0.001 0.000 1.178 138 L HN -0.144 nan 8.230 nan 0.000 0.473 139 P HA -0.031 nan 4.420 nan 0.000 0.255 139 P C -0.703 176.574 177.300 -0.039 0.000 1.161 139 P CA 0.612 63.687 63.100 -0.042 0.000 0.768 139 P CB 0.236 31.903 31.700 -0.055 0.000 0.746 140 N N 4.693 123.369 118.700 -0.039 0.000 2.284 140 N HA 0.265 5.005 4.740 0.000 0.000 0.300 140 N C -2.023 173.461 175.510 -0.043 0.000 1.047 140 N CA -2.409 50.620 53.050 -0.035 0.000 0.821 140 N CB 1.919 40.392 38.487 -0.023 0.000 1.337 140 N HN -0.009 nan 8.380 nan 0.000 0.482 141 P HA -0.100 nan 4.420 nan 0.000 0.216 141 P C 0.323 177.603 177.300 -0.033 0.000 1.153 141 P CA 1.647 64.721 63.100 -0.044 0.000 0.858 141 P CB 0.323 32.002 31.700 -0.035 0.000 0.789 142 K N -1.090 119.297 120.400 -0.022 0.000 2.569 142 K HA 0.249 4.569 4.320 0.000 0.000 0.193 142 K C 1.087 177.669 176.600 -0.030 0.000 1.026 142 K CA 0.457 56.737 56.287 -0.012 0.000 1.093 142 K CB -0.013 32.490 32.500 0.005 0.000 0.849 142 K HN 0.102 nan 8.250 nan 0.000 0.509 143 A N -0.126 122.668 122.820 -0.044 0.000 2.600 143 A HA 0.334 4.654 4.320 0.000 0.000 0.252 143 A C 1.024 178.568 177.584 -0.066 0.000 1.200 143 A CA 0.298 52.297 52.037 -0.063 0.000 0.981 143 A CB 0.442 19.413 19.000 -0.047 0.000 1.207 143 A HN 0.261 nan 8.150 nan 0.000 0.577 144 G N -0.301 108.465 108.800 -0.056 0.000 2.221 144 G HA2 -0.236 3.724 3.960 0.000 0.000 0.265 144 G HA3 -0.236 3.724 3.960 0.000 0.000 0.265 144 G C 0.517 175.385 174.900 -0.054 0.000 1.041 144 G CA 0.981 46.050 45.100 -0.053 0.000 0.807 144 G HN 0.695 nan 8.290 nan 0.000 0.502 145 T N -1.359 113.160 114.554 -0.058 0.000 3.040 145 T HA 0.417 4.768 4.350 0.000 0.000 0.266 145 T C 0.446 175.099 174.700 -0.077 0.000 1.005 145 T CA 0.549 62.614 62.100 -0.058 0.000 0.906 145 T CB 1.332 70.171 68.868 -0.048 0.000 1.082 145 T HN 0.418 nan 8.240 nan 0.000 0.531 146 V N 1.725 121.583 119.914 -0.094 0.000 2.443 146 V HA 0.848 4.968 4.120 0.000 0.000 0.293 146 V C 0.211 176.185 176.094 -0.199 0.000 1.021 146 V CA -0.456 61.757 62.300 -0.145 0.000 0.848 146 V CB 1.247 32.990 31.823 -0.134 0.000 0.998 146 V HN 0.490 nan 8.190 nan 0.000 0.424 147 G N 2.532 111.158 108.800 -0.289 0.000 2.451 147 G HA2 0.501 4.462 3.960 0.000 0.000 0.292 147 G HA3 0.501 4.462 3.960 0.000 0.000 0.292 147 G C -0.851 173.799 174.900 -0.417 0.000 1.427 147 G CA -0.380 44.523 45.100 -0.328 0.000 0.792 147 G HN 0.281 nan 8.290 nan 0.000 0.498 148 F N -0.260 119.689 119.950 -0.002 0.000 2.694 148 F HA 0.179 4.706 4.527 0.000 0.000 0.292 148 F C 1.987 177.786 175.800 -0.001 0.000 1.121 148 F CA 0.275 58.275 58.000 -0.001 0.000 1.352 148 F CB 0.297 39.296 39.000 -0.001 0.000 1.107 148 F HN 0.532 nan 8.300 nan 0.000 0.597 149 N N 1.006 119.793 118.700 0.145 0.000 2.652 149 N HA 0.008 4.748 4.740 0.000 0.000 0.259 149 N C 1.356 176.895 175.510 0.048 0.000 1.240 149 N CA 0.037 53.139 53.050 0.087 0.000 0.951 149 N CB -0.269 38.257 38.487 0.065 0.000 1.281 149 N HN 0.104 nan 8.380 nan 0.000 0.507 150 I N 0.750 121.348 120.570 0.046 0.000 2.502 150 I HA -0.155 4.015 4.170 0.000 0.000 0.258 150 I C 2.027 178.153 176.117 0.017 0.000 1.172 150 I CA 0.877 62.187 61.300 0.017 0.000 1.430 150 I CB -0.567 37.442 38.000 0.016 0.000 1.086 150 I HN 0.517 nan 8.210 nan 0.000 0.440 151 G N -0.742 108.073 108.800 0.025 0.000 2.394 151 G HA2 -0.217 3.743 3.960 0.000 0.000 0.215 151 G HA3 -0.217 3.743 3.960 0.000 0.000 0.215 151 G C 1.575 176.484 174.900 0.014 0.000 1.165 151 G CA 0.543 45.654 45.100 0.018 0.000 0.784 151 G HN 0.460 nan 8.290 nan 0.000 0.535 152 E N 0.398 120.608 120.200 0.016 0.000 2.106 152 E HA -0.065 4.285 4.350 0.000 0.000 0.192 152 E C 2.529 179.134 176.600 0.008 0.000 0.984 152 E CA 0.464 56.872 56.400 0.013 0.000 0.806 152 E CB -0.131 29.579 29.700 0.016 0.000 0.750 152 E HN 0.485 nan 8.360 nan 0.000 0.458 153 I N 0.972 121.545 120.570 0.005 0.000 2.090 153 I HA -0.316 3.854 4.170 0.000 0.000 0.236 153 I C 2.635 178.750 176.117 -0.004 0.000 1.064 153 I CA 1.099 62.397 61.300 -0.004 0.000 1.324 153 I CB -0.391 37.602 38.000 -0.013 0.000 1.044 153 I HN 0.124 nan 8.210 nan 0.000 0.399 154 I N 0.369 120.938 120.570 -0.003 0.000 2.248 154 I HA -0.321 3.849 4.170 0.000 0.000 0.248 154 I C 2.769 178.886 176.117 0.001 0.000 1.107 154 I CA 1.449 62.747 61.300 -0.003 0.000 1.373 154 I CB -0.422 37.577 38.000 -0.002 0.000 1.055 154 I HN 0.227 nan 8.210 nan 0.000 0.418 155 R N 0.298 120.800 120.500 0.004 0.000 2.092 155 R HA -0.181 4.159 4.340 0.000 0.000 0.231 155 R C 2.214 178.520 176.300 0.009 0.000 1.119 155 R CA 1.247 57.351 56.100 0.007 0.000 0.970 155 R CB -0.288 30.017 30.300 0.008 0.000 0.864 155 R HN 0.424 nan 8.270 nan 0.000 0.440 156 E N 1.023 121.227 120.200 0.007 0.000 2.204 156 E HA -0.189 4.161 4.350 0.000 0.000 0.195 156 E C 1.707 178.311 176.600 0.007 0.000 0.990 156 E CA 0.962 57.367 56.400 0.008 0.000 0.821 156 E CB 0.044 29.746 29.700 0.004 0.000 0.750 156 E HN 0.301 nan 8.360 nan 0.000 0.477 157 I N 0.935 121.507 120.570 0.004 0.000 2.130 157 I HA -0.256 3.915 4.170 0.000 0.000 0.232 157 I C 2.468 178.592 176.117 0.011 0.000 1.064 157 I CA 1.186 62.488 61.300 0.003 0.000 1.338 157 I CB -0.299 37.700 38.000 -0.002 0.000 1.084 157 I HN -0.037 nan 8.210 nan 0.000 0.404 158 K N 1.292 121.699 120.400 0.011 0.000 2.160 158 K HA -0.193 4.127 4.320 0.000 0.000 0.206 158 K C 2.177 178.791 176.600 0.025 0.000 1.047 158 K CA 1.522 57.819 56.287 0.017 0.000 0.930 158 K CB -0.435 32.072 32.500 0.012 0.000 0.720 158 K HN 0.380 nan 8.250 nan 0.000 0.450 159 A N 0.917 123.751 122.820 0.023 0.000 1.940 159 A HA -0.075 4.245 4.320 0.000 0.000 0.219 159 A C 1.558 179.166 177.584 0.041 0.000 1.176 159 A CA 1.793 53.849 52.037 0.030 0.000 0.631 159 A CB -0.339 18.676 19.000 0.025 0.000 0.814 159 A HN 0.488 nan 8.150 nan 0.000 0.446 160 G N -1.960 106.862 108.800 0.036 0.000 2.334 160 G HA2 0.059 4.019 3.960 0.000 0.000 0.222 160 G HA3 0.059 4.019 3.960 0.000 0.000 0.222 160 G C -0.180 174.742 174.900 0.037 0.000 1.077 160 G CA -0.016 45.111 45.100 0.045 0.000 0.861 160 G HN 0.549 nan 8.290 nan 0.000 0.508 161 R N 0.739 121.254 120.500 0.025 0.000 2.407 161 R HA 0.798 5.138 4.340 0.000 0.000 0.303 161 R C 0.465 176.773 176.300 0.013 0.000 0.981 161 R CA -0.733 55.379 56.100 0.021 0.000 0.905 161 R CB 0.797 31.100 30.300 0.005 0.000 1.099 161 R HN 0.474 nan 8.270 nan 0.000 0.459 162 I N -0.902 119.685 120.570 0.028 0.000 2.910 162 I HA 0.562 4.732 4.170 0.000 0.000 0.310 162 I C -0.830 175.271 176.117 -0.027 0.000 1.043 162 I CA -0.971 60.342 61.300 0.021 0.000 1.053 162 I CB 2.139 40.173 38.000 0.056 0.000 1.242 162 I HN 0.575 nan 8.210 nan 0.000 0.452 163 E N 3.071 123.242 120.200 -0.049 0.000 2.165 163 E HA 0.474 4.824 4.350 0.000 0.000 0.266 163 E C -1.651 174.905 176.600 -0.074 0.000 0.889 163 E CA -0.732 55.559 56.400 -0.182 0.000 0.756 163 E CB 1.544 31.168 29.700 -0.126 0.000 1.131 163 E HN 0.510 nan 8.360 nan 0.000 0.411 164 F N 1.973 121.968 119.950 0.074 0.000 2.497 164 F HA 0.708 5.235 4.527 0.000 0.000 0.331 164 F C -0.187 175.630 175.800 0.028 0.000 1.060 164 F CA -1.323 56.736 58.000 0.099 0.000 0.989 164 F CB 1.089 40.174 39.000 0.142 0.000 1.245 164 F HN 0.360 nan 8.300 nan 0.000 0.486 165 R N 2.676 123.361 120.500 0.308 0.000 3.283 165 R HA 0.068 4.408 4.340 0.000 0.000 0.306 165 R C -1.281 175.096 176.300 0.128 0.000 0.914 165 R CA -0.535 55.678 56.100 0.188 0.000 0.987 165 R CB 0.176 30.535 30.300 0.098 0.000 1.407 165 R HN 1.082 nan 8.270 nan 0.000 0.382 166 N N 1.818 120.573 118.700 0.091 0.000 2.226 166 N HA -0.128 4.612 4.740 0.000 0.000 0.232 166 N C -0.662 174.882 175.510 0.056 0.000 1.255 166 N CA 0.825 53.894 53.050 0.032 0.000 0.855 166 N CB 0.461 38.953 38.487 0.009 0.000 1.095 166 N HN 0.515 nan 8.380 nan 0.000 0.444 167 D N -1.535 118.899 120.400 0.057 0.000 2.326 167 D HA 0.167 4.807 4.640 0.000 0.000 0.251 167 D C 0.975 177.307 176.300 0.053 0.000 1.023 167 D CA -0.852 53.195 54.000 0.078 0.000 0.966 167 D CB 0.814 41.688 40.800 0.123 0.000 1.156 167 D HN 0.659 nan 8.370 nan 0.000 0.494 168 K N -0.781 119.648 120.400 0.049 0.000 2.520 168 K HA -0.222 4.098 4.320 0.000 0.000 0.198 168 K C 0.908 177.528 176.600 0.033 0.000 1.045 168 K CA 1.722 58.031 56.287 0.038 0.000 0.934 168 K CB -0.853 31.666 32.500 0.033 0.000 0.766 168 K HN 0.583 nan 8.250 nan 0.000 0.483 169 T N -3.869 110.707 114.554 0.037 0.000 3.037 169 T HA 0.252 4.602 4.350 0.000 0.000 0.252 169 T C 1.309 176.022 174.700 0.020 0.000 1.073 169 T CA 0.293 62.411 62.100 0.030 0.000 1.091 169 T CB 0.331 69.221 68.868 0.036 0.000 0.935 169 T HN 0.444 nan 8.240 nan 0.000 0.488 170 G N 0.831 109.640 108.800 0.015 0.000 2.173 170 G HA2 0.246 4.206 3.960 0.000 0.000 0.174 170 G HA3 0.246 4.206 3.960 0.000 0.000 0.174 170 G C -0.027 174.851 174.900 -0.037 0.000 1.025 170 G CA -0.315 44.782 45.100 -0.004 0.000 0.706 170 G HN 1.143 nan 8.290 nan 0.000 0.499 171 A N -0.526 122.263 122.820 -0.051 0.000 2.401 171 A HA 0.918 5.238 4.320 0.000 0.000 0.310 171 A C -0.392 177.001 177.584 -0.317 0.000 1.075 171 A CA -0.560 51.402 52.037 -0.125 0.000 0.746 171 A CB 1.854 20.828 19.000 -0.044 0.000 1.277 171 A HN 1.125 nan 8.150 nan 0.000 0.425 172 I N 0.974 121.296 120.570 -0.413 0.000 2.797 172 I HA 0.611 4.781 4.170 0.000 0.000 0.307 172 I C -0.967 174.763 176.117 -0.645 0.000 1.033 172 I CA -0.654 60.380 61.300 -0.444 0.000 1.071 172 I CB 1.734 39.640 38.000 -0.157 0.000 1.255 172 I HN 0.756 nan 8.210 nan 0.000 0.445 173 H N 4.006 123.126 119.070 0.084 0.000 2.961 173 H HA 0.827 5.383 4.556 0.000 0.000 0.371 173 H C -1.400 173.868 175.328 -0.100 0.000 1.190 173 H CA -1.010 54.993 56.048 -0.075 0.000 1.138 173 H CB 1.978 31.730 29.762 -0.017 0.000 1.816 173 H HN 0.694 nan 8.280 nan 0.000 0.551 174 A N 2.461 125.138 122.820 -0.239 0.000 2.562 174 A HA 0.368 4.688 4.320 0.000 0.000 0.305 174 A C -3.147 174.137 177.584 -0.500 0.000 1.059 174 A CA -1.090 50.736 52.037 -0.351 0.000 0.835 174 A CB 1.364 20.061 19.000 -0.505 0.000 1.299 174 A HN 0.334 nan 8.150 nan 0.000 0.392 175 P HA 0.385 nan 4.420 nan 0.000 0.274 175 P C 0.515 177.626 177.300 -0.315 0.000 1.231 175 P CA 0.209 63.149 63.100 -0.265 0.000 0.790 175 P CB 1.428 33.039 31.700 -0.148 0.000 0.951 176 V N -1.994 117.741 119.914 -0.298 0.000 3.329 176 V HA 0.654 4.774 4.120 0.000 0.000 0.317 176 V C 0.319 176.187 176.094 -0.377 0.000 1.495 176 V CA 0.428 62.553 62.300 -0.292 0.000 1.105 176 V CB -0.026 31.626 31.823 -0.285 0.000 0.985 176 V HN 0.888 nan 8.190 nan 0.000 0.475 177 G N 0.494 109.032 108.800 -0.437 0.000 2.362 177 G HA2 0.342 4.302 3.960 0.000 0.000 0.288 177 G HA3 0.342 4.302 3.960 0.000 0.000 0.288 177 G C -1.696 172.940 174.900 -0.440 0.000 1.305 177 G CA -0.433 44.168 45.100 -0.831 0.000 0.910 177 G HN 0.286 nan 8.290 nan 0.000 0.518 178 K N -0.946 119.248 120.400 -0.343 0.000 2.349 178 K HA 0.836 5.156 4.320 0.000 0.000 0.243 178 K C 1.325 178.032 176.600 0.178 0.000 1.058 178 K CA -0.180 56.169 56.287 0.103 0.000 0.871 178 K CB 1.183 33.876 32.500 0.321 0.000 1.337 178 K HN 0.966 nan 8.250 nan 0.000 0.469 179 A N 0.845 123.723 122.820 0.096 0.000 1.877 179 A HA -0.198 4.122 4.320 0.000 0.000 0.216 179 A C 2.153 179.798 177.584 0.103 0.000 1.186 179 A CA 2.750 54.819 52.037 0.053 0.000 0.620 179 A CB -1.093 17.893 19.000 -0.023 0.000 0.822 179 A HN 0.803 nan 8.150 nan 0.000 0.443 180 S N -0.146 115.615 115.700 0.102 0.000 2.381 180 S HA -0.217 4.253 4.470 0.000 0.000 0.230 180 S C 0.704 175.308 174.600 0.007 0.000 1.052 180 S CA 0.949 59.161 58.200 0.020 0.000 1.068 180 S CB -1.258 61.912 63.200 -0.051 0.000 0.918 180 S HN 0.289 nan 8.310 nan 0.000 0.448 181 F N 3.897 123.825 119.950 -0.037 0.000 2.568 181 F HA 0.196 4.723 4.527 0.000 0.000 0.394 181 F C -1.790 173.980 175.800 -0.049 0.000 1.032 181 F CA -1.341 56.631 58.000 -0.046 0.000 1.242 181 F CB -0.686 38.295 39.000 -0.033 0.000 0.966 181 F HN 0.140 nan 8.300 nan 0.000 0.560 182 P HA 0.057 nan 4.420 nan 0.000 0.272 182 P C -2.020 175.307 177.300 0.045 0.000 1.240 182 P CA -0.823 62.282 63.100 0.009 0.000 0.791 182 P CB 0.469 32.141 31.700 -0.046 0.000 0.978 183 P HA -0.183 nan 4.420 nan 0.000 0.214 183 P C 0.836 178.162 177.300 0.044 0.000 1.163 183 P CA 1.670 64.791 63.100 0.034 0.000 0.883 183 P CB -0.183 31.531 31.700 0.022 0.000 0.788 184 E N -0.928 119.293 120.200 0.035 0.000 2.418 184 E HA -0.115 4.235 4.350 0.000 0.000 0.197 184 E C 1.562 178.217 176.600 0.091 0.000 1.026 184 E CA 0.942 57.375 56.400 0.055 0.000 0.862 184 E CB -0.468 29.257 29.700 0.043 0.000 0.799 184 E HN 0.162 nan 8.360 nan 0.000 0.518 185 K N 0.509 120.938 120.400 0.049 0.000 2.056 185 K HA 0.202 4.522 4.320 0.000 0.000 0.205 185 K C 1.818 178.567 176.600 0.250 0.000 1.035 185 K CA 0.441 56.740 56.287 0.020 0.000 0.955 185 K CB -0.592 31.832 32.500 -0.126 0.000 0.769 185 K HN 0.025 nan 8.250 nan 0.000 0.447 186 L N 0.820 122.147 121.223 0.174 0.000 1.976 186 L HA -0.359 3.982 4.340 0.000 0.000 0.223 186 L C 2.311 179.232 176.870 0.084 0.000 1.081 186 L CA 1.839 56.728 54.840 0.081 0.000 0.784 186 L CB -0.865 41.217 42.059 0.037 0.000 0.896 186 L HN 0.268 nan 8.230 nan 0.000 0.438 187 A N 0.257 123.127 122.820 0.083 0.000 1.873 187 A HA -0.368 3.952 4.320 0.000 0.000 0.219 187 A C 1.923 179.559 177.584 0.087 0.000 1.269 187 A CA 2.639 54.720 52.037 0.073 0.000 0.671 187 A CB -1.105 17.937 19.000 0.071 0.000 0.842 187 A HN 0.556 nan 8.150 nan 0.000 0.460 188 D N -0.578 119.904 120.400 0.136 0.000 2.182 188 D HA -0.146 4.494 4.640 0.000 0.000 0.201 188 D C 1.711 178.050 176.300 0.066 0.000 0.986 188 D CA 1.571 55.632 54.000 0.102 0.000 0.847 188 D CB -0.519 40.363 40.800 0.137 0.000 0.942 188 D HN 0.497 nan 8.370 nan 0.000 0.467 189 N N 0.336 119.099 118.700 0.106 0.000 2.080 189 N HA -0.080 4.661 4.740 0.000 0.000 0.189 189 N C 1.785 177.331 175.510 0.059 0.000 1.036 189 N CA 0.464 53.549 53.050 0.058 0.000 0.846 189 N CB -0.139 38.366 38.487 0.030 0.000 1.015 189 N HN 0.090 nan 8.380 nan 0.000 0.423 190 I N 0.881 121.477 120.570 0.044 0.000 2.361 190 I HA -0.175 3.995 4.170 0.000 0.000 0.251 190 I C 1.974 178.136 176.117 0.075 0.000 1.133 190 I CA 1.050 62.383 61.300 0.055 0.000 1.413 190 I CB -0.945 37.073 38.000 0.030 0.000 1.073 190 I HN 0.206 nan 8.210 nan 0.000 0.424 191 R N 0.806 121.336 120.500 0.050 0.000 2.092 191 R HA -0.060 4.280 4.340 0.000 0.000 0.231 191 R C 2.325 178.636 176.300 0.018 0.000 1.119 191 R CA 1.451 57.566 56.100 0.024 0.000 0.970 191 R CB -0.262 30.048 30.300 0.017 0.000 0.864 191 R HN 0.383 nan 8.270 nan 0.000 0.440 192 A N 0.837 123.683 122.820 0.043 0.000 1.840 192 A HA -0.144 4.176 4.320 0.000 0.000 0.214 192 A C 1.894 179.519 177.584 0.068 0.000 1.198 192 A CA 0.778 52.842 52.037 0.045 0.000 0.608 192 A CB -0.693 18.336 19.000 0.047 0.000 0.839 192 A HN 0.329 nan 8.150 nan 0.000 0.443 193 F N 0.409 120.348 119.950 -0.019 0.000 2.408 193 F HA -0.118 4.409 4.527 0.000 0.000 0.300 193 F C 1.676 177.421 175.800 -0.092 0.000 1.090 193 F CA 0.788 58.773 58.000 -0.025 0.000 1.427 193 F CB 0.095 39.079 39.000 -0.028 0.000 1.070 193 F HN 0.117 nan 8.300 nan 0.000 0.549 194 I N -0.007 120.536 120.570 -0.044 0.000 2.296 194 I HA -0.153 4.018 4.170 0.000 0.000 0.242 194 I C 2.473 178.466 176.117 -0.206 0.000 1.087 194 I CA 0.977 62.191 61.300 -0.142 0.000 1.393 194 I CB -1.149 36.813 38.000 -0.063 0.000 1.093 194 I HN 0.103 nan 8.210 nan 0.000 0.421 195 R N 0.927 121.352 120.500 -0.124 0.000 2.112 195 R HA -0.231 4.109 4.340 0.000 0.000 0.242 195 R C 2.312 178.549 176.300 -0.105 0.000 1.137 195 R CA 1.917 57.962 56.100 -0.092 0.000 0.944 195 R CB -0.638 29.637 30.300 -0.042 0.000 0.857 195 R HN 0.378 nan 8.270 nan 0.000 0.435 196 A N 1.635 124.370 122.820 -0.141 0.000 1.881 196 A HA -0.236 4.084 4.320 0.000 0.000 0.219 196 A C 2.299 179.691 177.584 -0.320 0.000 1.215 196 A CA 1.773 53.726 52.037 -0.139 0.000 0.648 196 A CB -0.915 17.995 19.000 -0.151 0.000 0.832 196 A HN 0.231 nan 8.150 nan 0.000 0.455 197 L N -1.003 119.798 121.223 -0.704 0.000 1.943 197 L HA -0.248 4.093 4.340 0.000 0.000 0.215 197 L C 2.622 179.455 176.870 -0.061 0.000 1.074 197 L CA 2.073 56.526 54.840 -0.646 0.000 0.759 197 L CB -1.211 40.423 42.059 -0.709 0.000 0.888 197 L HN 0.517 nan 8.230 nan 0.000 0.433 198 E N 0.388 120.592 120.200 0.005 0.000 2.253 198 E HA -0.273 4.077 4.350 0.000 0.000 0.202 198 E C 2.087 178.720 176.600 0.055 0.000 1.014 198 E CA 1.204 57.685 56.400 0.136 0.000 0.823 198 E CB -0.266 29.470 29.700 0.061 0.000 0.736 198 E HN 0.558 nan 8.360 nan 0.000 0.478 199 A N 0.964 123.831 122.820 0.077 0.000 2.067 199 A HA -0.130 4.190 4.320 0.000 0.000 0.219 199 A C 1.036 178.651 177.584 0.052 0.000 1.158 199 A CA 1.083 53.167 52.037 0.078 0.000 0.661 199 A CB -0.348 18.727 19.000 0.126 0.000 0.801 199 A HN 0.197 nan 8.150 nan 0.000 0.452 200 H N -0.712 118.342 119.070 -0.026 0.000 2.507 200 H HA 0.250 4.806 4.556 0.000 0.000 0.294 200 H C 0.246 175.510 175.328 -0.106 0.000 1.064 200 H CA -0.195 55.851 56.048 -0.003 0.000 1.138 200 H CB -0.212 29.611 29.762 0.102 0.000 1.515 200 H HN 0.404 nan 8.280 nan 0.000 0.547 201 K N 2.609 122.870 120.400 -0.232 0.000 2.419 201 K HA 0.079 4.399 4.320 0.000 0.000 0.282 201 K C -2.384 173.999 176.600 -0.363 0.000 1.056 201 K CA -1.526 54.322 56.287 -0.733 0.000 1.035 201 K CB 0.322 32.289 32.500 -0.888 0.000 0.921 201 K HN 0.029 nan 8.250 nan 0.000 0.472 202 P HA -0.117 nan 4.420 nan 0.000 0.266 202 P C 0.305 177.530 177.300 -0.126 0.000 1.186 202 P CA -0.026 63.011 63.100 -0.106 0.000 0.767 202 P CB 0.627 32.315 31.700 -0.020 0.000 0.820 203 E N 1.994 122.149 120.200 -0.075 0.000 2.017 203 E HA -0.116 4.234 4.350 0.000 0.000 0.193 203 E C 1.944 178.514 176.600 -0.051 0.000 0.997 203 E CA 1.784 58.145 56.400 -0.065 0.000 0.804 203 E CB -0.752 28.923 29.700 -0.042 0.000 0.757 203 E HN 0.662 nan 8.360 nan 0.000 0.448 204 G N 0.444 109.227 108.800 -0.028 0.000 3.186 204 G HA2 0.123 4.083 3.960 0.000 0.000 0.214 204 G HA3 0.123 4.083 3.960 0.000 0.000 0.214 204 G C 0.240 175.135 174.900 -0.008 0.000 1.222 204 G CA 0.415 45.507 45.100 -0.013 0.000 0.921 204 G HN 0.208 nan 8.290 nan 0.000 0.504 205 A N 1.204 124.004 122.820 -0.034 0.000 2.391 205 A HA 0.584 4.904 4.320 0.000 0.000 0.316 205 A C 0.484 178.053 177.584 -0.024 0.000 1.381 205 A CA -0.651 51.372 52.037 -0.024 0.000 0.998 205 A CB 0.057 18.986 19.000 -0.118 0.000 1.147 205 A HN 0.484 nan 8.150 nan 0.000 0.545 206 K N 2.572 122.981 120.400 0.014 0.000 2.259 206 K HA 0.828 5.148 4.320 0.000 0.000 0.249 206 K C 0.246 176.871 176.600 0.041 0.000 0.942 206 K CA -0.112 56.183 56.287 0.014 0.000 0.816 206 K CB 1.729 34.235 32.500 0.008 0.000 1.155 206 K HN 1.734 nan 8.250 nan 0.000 0.428 207 G N 0.772 109.595 108.800 0.038 0.000 2.660 207 G HA2 -0.191 3.769 3.960 0.000 0.000 0.247 207 G HA3 -0.191 3.769 3.960 0.000 0.000 0.247 207 G C -0.793 174.157 174.900 0.085 0.000 1.328 207 G CA -0.606 44.524 45.100 0.050 0.000 0.884 207 G HN 0.675 nan 8.290 nan 0.000 0.531 208 T N 1.509 116.110 114.554 0.078 0.000 2.758 208 T HA 0.259 4.609 4.350 0.000 0.000 0.281 208 T C 1.123 175.921 174.700 0.164 0.000 0.963 208 T CA 0.861 63.018 62.100 0.095 0.000 1.201 208 T CB 0.483 69.383 68.868 0.052 0.000 0.906 208 T HN 0.679 nan 8.240 nan 0.000 0.528 209 F N 3.761 123.714 119.950 0.005 0.000 2.037 209 F HA 0.191 4.718 4.527 0.000 0.000 0.291 209 F C 1.012 176.813 175.800 0.001 0.000 1.137 209 F CA 0.775 58.776 58.000 0.002 0.000 1.178 209 F CB -0.196 38.803 39.000 -0.001 0.000 0.995 209 F HN 0.402 nan 8.300 nan 0.000 0.472 210 L N 2.021 123.188 121.223 -0.094 0.000 2.334 210 L HA 0.216 4.556 4.340 0.000 0.000 0.286 210 L C 1.599 178.432 176.870 -0.062 0.000 1.108 210 L CA -0.044 54.676 54.840 -0.200 0.000 0.875 210 L CB 0.572 42.571 42.059 -0.100 0.000 1.246 210 L HN 0.161 nan 8.230 nan 0.000 0.439 211 R N 1.229 121.688 120.500 -0.068 0.000 2.075 211 R HA -0.053 4.287 4.340 0.000 0.000 0.232 211 R C 0.565 176.872 176.300 0.012 0.000 1.126 211 R CA 1.021 57.114 56.100 -0.012 0.000 0.963 211 R CB 0.332 30.631 30.300 -0.003 0.000 0.858 211 R HN 0.580 nan 8.270 nan 0.000 0.435 212 S N -0.286 115.429 115.700 0.025 0.000 2.668 212 S HA 0.374 4.844 4.470 0.000 0.000 0.277 212 S C -1.163 173.512 174.600 0.124 0.000 1.170 212 S CA -0.885 57.365 58.200 0.084 0.000 0.994 212 S CB 1.908 65.228 63.200 0.199 0.000 1.051 212 S HN -0.075 nan 8.310 nan 0.000 0.484 213 V N 5.495 125.433 119.914 0.039 0.000 2.448 213 V HA 0.631 4.751 4.120 0.000 0.000 0.295 213 V C -1.349 174.755 176.094 0.016 0.000 1.025 213 V CA -0.528 61.824 62.300 0.086 0.000 0.859 213 V CB 0.778 32.622 31.823 0.035 0.000 0.988 213 V HN 0.885 nan 8.190 nan 0.000 0.431 214 Y N 2.401 122.749 120.300 0.079 0.000 2.545 214 Y HA 0.767 5.317 4.550 0.000 0.000 0.348 214 Y C -0.163 175.791 175.900 0.091 0.000 1.002 214 Y CA -1.010 57.141 58.100 0.085 0.000 1.039 214 Y CB 2.455 40.976 38.460 0.102 0.000 1.271 214 Y HN 0.374 nan 8.280 nan 0.000 0.467 215 V N 1.526 121.581 119.914 0.236 0.000 2.656 215 V HA 0.757 4.878 4.120 0.000 0.000 0.307 215 V C -0.376 175.794 176.094 0.127 0.000 1.051 215 V CA -0.456 61.922 62.300 0.130 0.000 0.893 215 V CB 2.033 33.877 31.823 0.035 0.000 0.999 215 V HN 0.884 nan 8.190 nan 0.000 0.426 216 T N 2.088 116.709 114.554 0.112 0.000 2.762 216 T HA 0.650 5.001 4.350 0.000 0.000 0.301 216 T C -0.343 174.379 174.700 0.037 0.000 1.299 216 T CA 0.272 62.419 62.100 0.078 0.000 1.005 216 T CB 2.073 71.008 68.868 0.111 0.000 1.377 216 T HN 0.976 nan 8.240 nan 0.000 0.504 217 T N -0.739 113.823 114.554 0.014 0.000 2.910 217 T HA 0.437 4.787 4.350 0.000 0.000 0.279 217 T C 1.447 176.146 174.700 -0.002 0.000 0.989 217 T CA 0.162 62.253 62.100 -0.016 0.000 0.968 217 T CB 0.515 69.356 68.868 -0.046 0.000 1.135 217 T HN 0.533 nan 8.240 nan 0.000 0.562 218 T N 1.355 115.898 114.554 -0.018 0.000 2.580 218 T HA -0.121 4.229 4.350 0.000 0.000 0.265 218 T C 1.953 176.651 174.700 -0.003 0.000 1.063 218 T CA 1.700 63.807 62.100 0.012 0.000 1.170 218 T CB -0.340 68.554 68.868 0.043 0.000 0.863 218 T HN 0.502 nan 8.240 nan 0.000 0.418 219 M N 0.578 120.164 119.600 -0.024 0.000 2.357 219 M HA 0.233 4.713 4.480 0.000 0.000 0.266 219 M C 1.743 178.029 176.300 -0.023 0.000 1.095 219 M CA 0.354 55.630 55.300 -0.039 0.000 1.156 219 M CB -1.535 31.047 32.600 -0.030 0.000 1.365 219 M HN 0.250 nan 8.290 nan 0.000 0.447 220 G N 2.147 110.958 108.800 0.019 0.000 2.684 220 G HA2 0.295 4.255 3.960 0.000 0.000 0.255 220 G HA3 0.295 4.255 3.960 0.000 0.000 0.255 220 G C -2.357 172.628 174.900 0.142 0.000 1.219 220 G CA -0.721 44.437 45.100 0.097 0.000 0.901 220 G HN 0.135 nan 8.290 nan 0.000 0.548 221 P HA 0.196 nan 4.420 nan 0.000 0.279 221 P C -0.027 177.319 177.300 0.077 0.000 1.282 221 P CA -0.277 62.923 63.100 0.166 0.000 0.788 221 P CB 1.089 32.836 31.700 0.077 0.000 1.139 222 S N -1.037 114.713 115.700 0.083 0.000 2.617 222 S HA 0.408 4.878 4.470 0.000 0.000 0.283 222 S C -0.378 174.320 174.600 0.163 0.000 1.189 222 S CA -0.662 57.613 58.200 0.125 0.000 1.036 222 S CB 0.647 63.925 63.200 0.129 0.000 1.014 222 S HN 0.207 nan 8.310 nan 0.000 0.522 223 V N 3.790 123.789 119.914 0.142 0.000 2.326 223 V HA 0.432 4.552 4.120 0.000 0.000 0.281 223 V C 0.556 176.665 176.094 0.024 0.000 1.015 223 V CA -0.743 61.566 62.300 0.015 0.000 0.823 223 V CB 0.955 32.669 31.823 -0.183 0.000 1.009 223 V HN 0.938 nan 8.190 nan 0.000 0.436 224 R N 4.224 124.686 120.500 -0.063 0.000 2.590 224 R HA 0.460 4.800 4.340 0.000 0.000 0.274 224 R C -0.723 175.518 176.300 -0.098 0.000 1.061 224 R CA -0.090 55.765 56.100 -0.407 0.000 1.081 224 R CB 0.722 30.681 30.300 -0.569 0.000 0.984 224 R HN 0.729 nan 8.270 nan 0.000 0.448 225 I N 0.048 120.545 120.570 -0.121 0.000 2.969 225 I HA 0.399 4.569 4.170 0.000 0.000 0.307 225 I C -0.970 175.143 176.117 -0.007 0.000 1.149 225 I CA -1.156 60.142 61.300 -0.002 0.000 1.008 225 I CB 1.911 39.920 38.000 0.016 0.000 1.232 225 I HN 0.400 nan 8.210 nan 0.000 0.435 226 N N 4.528 123.248 118.700 0.034 0.000 2.439 226 N HA 0.484 5.225 4.740 0.000 0.000 0.249 226 N C -1.824 173.723 175.510 0.060 0.000 1.003 226 N CA -2.129 50.947 53.050 0.045 0.000 0.942 226 N CB 1.236 39.755 38.487 0.053 0.000 1.115 226 N HN 0.513 nan 8.380 nan 0.000 0.505 227 P HA -0.124 nan 4.420 nan 0.000 0.234 227 P C -0.622 176.624 177.300 -0.091 0.000 1.162 227 P CA 1.149 64.266 63.100 0.029 0.000 0.759 227 P CB -0.004 31.737 31.700 0.069 0.000 0.813 228 H N -0.719 118.356 119.070 0.008 0.000 2.551 228 H HA 0.336 4.892 4.556 0.000 0.000 0.238 228 H C 0.263 175.598 175.328 0.012 0.000 1.345 228 H CA -0.110 55.944 56.048 0.010 0.000 1.105 228 H CB 0.277 30.044 29.762 0.008 0.000 1.805 228 H HN 0.103 nan 8.280 nan 0.000 0.553 229 S N 0.000 115.732 115.700 0.053 0.000 2.498 229 S HA 0.000 4.470 4.470 0.000 0.000 0.327 229 S CA 0.000 58.228 58.200 0.046 0.000 1.107 229 S CB 0.000 63.233 63.200 0.054 0.000 0.593 229 S HN 0.000 nan 8.310 nan 0.000 0.517