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 1otj_1_B DATA FIRST_RESID 4 DATA SEQUENCE RLSITPLGPY IGAQISGADL TRPLSDNQFE QLYHAVLRHQ VVFLRDQAIT DATA SEQUENCE PQQQRALAQR FGELHIHPVY PHAEGVDEII VLDTHNDNPP DNDNWHTDVT DATA SEQUENCE FIETPPAGAI LAAKELPSTG GDTLWTSGIA AYEALSVPFR QLLSGLRAEH DATA SEQUENCE DFRKSFPEYK YRKTEEEHQR WREAVAKNPP LLHPVVRTHP VSGKQALFVN DATA SEQUENCE EGFTTRIVDV SEKESEALLS FLFAHITKPE FQVRWRWQPN DIAIWDNRVT DATA SEQUENCE QHYANADYLP QRRIMHRATI LGDKPFYRA 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.314 176.300 0.023 0.000 0.893 4 R CA 0.000 56.114 56.100 0.024 0.000 0.921 4 R CB 0.000 30.317 30.300 0.028 0.000 0.687 5 L N 1.715 122.952 121.223 0.024 0.000 2.439 5 L HA 0.418 4.758 4.340 0.000 0.000 0.269 5 L C 0.134 177.013 176.870 0.015 0.000 1.179 5 L CA 0.598 55.450 54.840 0.020 0.000 0.828 5 L CB 1.326 43.395 42.059 0.017 0.000 1.106 5 L HN 0.298 nan 8.230 nan 0.000 0.467 6 S N 3.664 119.371 115.700 0.012 0.000 2.399 6 S HA 0.482 4.952 4.470 0.000 0.000 0.301 6 S C -0.314 174.282 174.600 -0.007 0.000 1.093 6 S CA -0.715 57.489 58.200 0.007 0.000 1.077 6 S CB -0.380 62.827 63.200 0.011 0.000 0.980 6 S HN 0.303 nan 8.310 nan 0.000 0.494 7 I N 5.046 125.607 120.570 -0.014 0.000 2.321 7 I HA 0.289 4.459 4.170 0.000 0.000 0.291 7 I C 0.235 176.312 176.117 -0.066 0.000 0.998 7 I CA -0.330 60.938 61.300 -0.053 0.000 1.227 7 I CB 0.933 38.912 38.000 -0.035 0.000 1.368 7 I HN 0.429 nan 8.210 nan 0.000 0.466 8 T N 7.788 122.285 114.554 -0.094 0.000 2.912 8 T HA 0.338 4.688 4.350 0.000 0.000 0.326 8 T C -2.458 172.172 174.700 -0.117 0.000 1.080 8 T CA -1.310 60.749 62.100 -0.068 0.000 1.000 8 T CB 1.370 70.227 68.868 -0.019 0.000 1.008 8 T HN 0.269 nan 8.240 nan 0.000 0.473 9 P HA 0.142 nan 4.420 nan 0.000 0.264 9 P C 0.421 177.704 177.300 -0.029 0.000 1.183 9 P CA -0.040 62.990 63.100 -0.116 0.000 0.763 9 P CB 0.610 32.318 31.700 0.014 0.000 0.807 10 L N 1.474 122.700 121.223 0.005 0.000 2.585 10 L HA 0.356 4.697 4.340 0.000 0.000 0.226 10 L C 1.180 178.077 176.870 0.046 0.000 1.113 10 L CA 0.327 55.199 54.840 0.053 0.000 0.876 10 L CB -0.139 41.993 42.059 0.121 0.000 1.072 10 L HN 0.549 nan 8.230 nan 0.000 0.468 11 G N -1.385 107.437 108.800 0.038 0.000 2.506 11 G HA2 0.325 4.285 3.960 0.000 0.000 0.292 11 G HA3 0.325 4.285 3.960 0.000 0.000 0.292 11 G C -2.610 172.266 174.900 -0.040 0.000 1.425 11 G CA -0.429 44.666 45.100 -0.008 0.000 0.788 11 G HN -0.322 nan 8.290 nan 0.000 0.490 12 P HA 0.083 nan 4.420 nan 0.000 0.222 12 P C 0.521 177.739 177.300 -0.137 0.000 1.153 12 P CA 1.114 64.046 63.100 -0.279 0.000 0.798 12 P CB 0.109 31.449 31.700 -0.600 0.000 0.796 13 Y N -1.776 118.589 120.300 0.108 0.000 2.535 13 Y HA 0.465 5.015 4.550 0.000 0.000 0.264 13 Y C 1.130 177.097 175.900 0.111 0.000 1.087 13 Y CA -0.893 57.268 58.100 0.103 0.000 1.285 13 Y CB 0.549 39.084 38.460 0.126 0.000 1.200 13 Y HN -0.153 nan 8.280 nan 0.000 0.514 14 I N -0.789 119.940 120.570 0.265 0.000 2.842 14 I HA 0.582 4.752 4.170 0.000 0.000 0.297 14 I C -0.844 175.391 176.117 0.197 0.000 1.380 14 I CA -0.381 61.055 61.300 0.227 0.000 1.018 14 I CB 2.074 40.221 38.000 0.245 0.000 1.311 14 I HN 0.225 nan 8.210 nan 0.000 0.439 15 G N 4.598 113.490 108.800 0.154 0.000 2.895 15 G HA2 0.495 4.455 3.960 0.000 0.000 0.686 15 G HA3 0.495 4.455 3.960 0.000 0.000 0.686 15 G C -1.133 173.769 174.900 0.003 0.000 1.108 15 G CA -0.241 44.922 45.100 0.105 0.000 0.761 15 G HN 1.673 nan 8.290 nan 0.000 0.611 16 A N 1.813 124.566 122.820 -0.110 0.000 2.577 16 A HA 0.839 5.159 4.320 0.000 0.000 0.297 16 A C -0.488 177.014 177.584 -0.135 0.000 1.060 16 A CA 0.234 52.111 52.037 -0.268 0.000 0.697 16 A CB 1.851 20.370 19.000 -0.801 0.000 1.281 16 A HN 1.435 nan 8.150 nan 0.000 0.402 17 Q N 1.422 121.187 119.800 -0.059 0.000 2.256 17 Q HA 0.752 5.092 4.340 0.000 0.000 0.257 17 Q C -1.364 174.611 176.000 -0.042 0.000 0.936 17 Q CA -0.481 55.323 55.803 0.002 0.000 0.903 17 Q CB 1.058 29.870 28.738 0.124 0.000 1.263 17 Q HN 0.685 nan 8.270 nan 0.000 0.440 18 I N 2.417 122.963 120.570 -0.040 0.000 2.530 18 I HA 0.449 4.619 4.170 0.000 0.000 0.297 18 I C -0.504 175.619 176.117 0.009 0.000 1.011 18 I CA -0.660 60.622 61.300 -0.030 0.000 1.107 18 I CB 2.124 40.092 38.000 -0.052 0.000 1.285 18 I HN 0.684 nan 8.210 nan 0.000 0.436 19 S N 2.342 118.051 115.700 0.016 0.000 2.595 19 S HA 0.831 5.302 4.470 0.000 0.000 0.281 19 S C 0.196 174.811 174.600 0.026 0.000 1.117 19 S CA -0.024 58.194 58.200 0.030 0.000 0.873 19 S CB 2.049 65.270 63.200 0.035 0.000 1.108 19 S HN 1.242 nan 8.310 nan 0.000 0.477 20 G N -0.219 108.600 108.800 0.031 0.000 2.176 20 G HA2 0.202 4.162 3.960 0.000 0.000 0.232 20 G HA3 0.202 4.162 3.960 0.000 0.000 0.232 20 G C 0.123 175.043 174.900 0.033 0.000 0.986 20 G CA -0.158 44.959 45.100 0.030 0.000 0.643 20 G HN 1.769 nan 8.290 nan 0.000 0.522 21 A N 0.520 123.362 122.820 0.037 0.000 2.293 21 A HA 0.635 4.956 4.320 0.000 0.000 0.312 21 A C -0.438 177.176 177.584 0.050 0.000 1.309 21 A CA 0.094 52.157 52.037 0.043 0.000 0.839 21 A CB 0.784 19.810 19.000 0.043 0.000 1.155 21 A HN 0.350 nan 8.150 nan 0.000 0.501 22 D N 2.982 123.411 120.400 0.049 0.000 2.374 22 D HA 0.260 4.900 4.640 0.000 0.000 0.240 22 D C 0.654 176.988 176.300 0.058 0.000 1.229 22 D CA -0.054 53.976 54.000 0.050 0.000 0.895 22 D CB 0.288 41.114 40.800 0.042 0.000 1.046 22 D HN 0.457 nan 8.370 nan 0.000 0.498 23 L N 2.980 124.242 121.223 0.065 0.000 2.627 23 L HA 0.029 4.369 4.340 0.000 0.000 0.233 23 L C 2.067 178.978 176.870 0.068 0.000 1.144 23 L CA 0.422 55.308 54.840 0.076 0.000 0.892 23 L CB -0.569 41.541 42.059 0.085 0.000 1.039 23 L HN 0.486 nan 8.230 nan 0.000 0.442 24 T N -2.083 112.505 114.554 0.058 0.000 3.055 24 T HA -0.033 4.317 4.350 0.000 0.000 0.265 24 T C 0.925 175.651 174.700 0.045 0.000 1.111 24 T CA 0.025 62.156 62.100 0.051 0.000 1.118 24 T CB -0.060 68.835 68.868 0.045 0.000 0.909 24 T HN 0.469 nan 8.240 nan 0.000 0.501 25 R N 0.008 120.534 120.500 0.044 0.000 2.799 25 R HA 0.629 4.969 4.340 0.000 0.000 0.270 25 R C -3.480 172.842 176.300 0.037 0.000 1.010 25 R CA -2.310 53.810 56.100 0.034 0.000 0.916 25 R CB -0.189 30.127 30.300 0.027 0.000 1.228 25 R HN -0.116 nan 8.270 nan 0.000 0.469 26 P HA 0.007 nan 4.420 nan 0.000 0.266 26 P C -0.709 176.607 177.300 0.026 0.000 1.193 26 P CA 0.139 63.249 63.100 0.016 0.000 0.770 26 P CB 0.418 32.113 31.700 -0.008 0.000 0.836 27 L N 1.399 122.645 121.223 0.039 0.000 2.343 27 L HA 0.346 4.687 4.340 0.000 0.000 0.275 27 L C 0.883 177.776 176.870 0.037 0.000 1.056 27 L CA -0.746 54.129 54.840 0.059 0.000 0.804 27 L CB 1.198 43.326 42.059 0.115 0.000 1.203 27 L HN 0.422 nan 8.230 nan 0.000 0.440 28 S N -0.871 114.852 115.700 0.039 0.000 2.579 28 S HA -0.036 4.434 4.470 0.000 0.000 0.275 28 S C 0.676 175.302 174.600 0.043 0.000 1.345 28 S CA -0.392 57.823 58.200 0.025 0.000 1.031 28 S CB 1.080 64.296 63.200 0.026 0.000 0.892 28 S HN 0.781 nan 8.310 nan 0.000 0.529 29 D N 1.314 121.723 120.400 0.015 0.000 2.203 29 D HA -0.266 4.374 4.640 0.000 0.000 0.199 29 D C 1.751 178.104 176.300 0.088 0.000 0.997 29 D CA 1.770 55.786 54.000 0.028 0.000 0.863 29 D CB -0.187 40.607 40.800 -0.010 0.000 0.928 29 D HN 0.662 nan 8.370 nan 0.000 0.458 30 N N -0.175 118.563 118.700 0.064 0.000 2.188 30 N HA -0.161 4.579 4.740 0.000 0.000 0.184 30 N C 1.697 177.252 175.510 0.075 0.000 1.018 30 N CA 1.010 54.101 53.050 0.068 0.000 0.858 30 N CB -0.020 38.495 38.487 0.047 0.000 0.989 30 N HN 0.421 nan 8.380 nan 0.000 0.426 31 Q N -0.689 119.157 119.800 0.075 0.000 2.083 31 Q HA -0.099 4.241 4.340 0.000 0.000 0.198 31 Q C 1.883 177.924 176.000 0.068 0.000 0.969 31 Q CA 1.125 56.969 55.803 0.067 0.000 0.838 31 Q CB -0.194 28.583 28.738 0.066 0.000 0.900 31 Q HN 0.382 nan 8.270 nan 0.000 0.436 32 F N 1.873 121.794 119.950 -0.049 0.000 2.134 32 F HA -0.238 4.289 4.527 0.000 0.000 0.299 32 F C 2.164 177.903 175.800 -0.101 0.000 1.097 32 F CA 1.719 59.653 58.000 -0.111 0.000 1.264 32 F CB 0.054 38.932 39.000 -0.203 0.000 1.001 32 F HN 0.003 nan 8.300 nan 0.000 0.479 33 E N 0.417 120.612 120.200 -0.009 0.000 2.085 33 E HA -0.260 4.090 4.350 0.000 0.000 0.194 33 E C 2.195 178.756 176.600 -0.064 0.000 0.994 33 E CA 1.917 58.273 56.400 -0.073 0.000 0.801 33 E CB -0.345 29.428 29.700 0.121 0.000 0.743 33 E HN 0.607 nan 8.360 nan 0.000 0.453 34 Q N -0.568 119.242 119.800 0.016 0.000 2.096 34 Q HA -0.172 4.168 4.340 0.000 0.000 0.204 34 Q C 2.204 178.191 176.000 -0.021 0.000 0.982 34 Q CA 1.414 57.246 55.803 0.048 0.000 0.850 34 Q CB -0.226 28.536 28.738 0.040 0.000 0.901 34 Q HN 0.279 nan 8.270 nan 0.000 0.422 35 L N -0.239 120.919 121.223 -0.109 0.000 1.976 35 L HA -0.216 4.125 4.340 0.000 0.000 0.209 35 L C 2.205 178.991 176.870 -0.140 0.000 1.071 35 L CA 1.859 56.632 54.840 -0.111 0.000 0.746 35 L CB -0.916 41.079 42.059 -0.107 0.000 0.890 35 L HN 0.222 nan 8.230 nan 0.000 0.432 36 Y N -0.031 119.956 120.300 -0.522 0.000 2.081 36 Y HA -0.350 4.200 4.550 0.000 0.000 0.280 36 Y C 2.786 178.530 175.900 -0.260 0.000 1.163 36 Y CA 2.435 60.259 58.100 -0.461 0.000 1.135 36 Y CB -0.634 37.288 38.460 -0.897 0.000 0.970 36 Y HN 0.404 nan 8.280 nan 0.000 0.498 37 H N -0.486 118.464 119.070 -0.200 0.000 2.421 37 H HA -0.037 4.519 4.556 0.000 0.000 0.298 37 H C 2.326 177.542 175.328 -0.186 0.000 1.087 37 H CA 1.103 57.011 56.048 -0.234 0.000 1.330 37 H CB -0.785 28.930 29.762 -0.078 0.000 1.388 37 H HN 0.526 nan 8.280 nan 0.000 0.526 38 A N 0.631 123.452 122.820 0.001 0.000 1.898 38 A HA -0.092 4.228 4.320 0.000 0.000 0.216 38 A C 2.810 180.407 177.584 0.021 0.000 1.181 38 A CA 1.473 53.555 52.037 0.076 0.000 0.620 38 A CB -0.756 18.276 19.000 0.053 0.000 0.819 38 A HN 0.215 nan 8.150 nan 0.000 0.442 39 V N -0.461 119.392 119.914 -0.101 0.000 2.358 39 V HA -0.207 3.913 4.120 0.000 0.000 0.246 39 V C 2.489 178.487 176.094 -0.160 0.000 1.047 39 V CA 1.779 63.993 62.300 -0.143 0.000 1.035 39 V CB -0.729 30.992 31.823 -0.170 0.000 0.658 39 V HN 0.473 nan 8.190 nan 0.000 0.452 40 L N -0.209 120.852 121.223 -0.270 0.000 2.017 40 L HA -0.116 4.224 4.340 0.000 0.000 0.208 40 L C 2.569 179.315 176.870 -0.206 0.000 1.073 40 L CA 1.972 56.645 54.840 -0.277 0.000 0.745 40 L CB -0.811 41.001 42.059 -0.412 0.000 0.894 40 L HN 0.247 nan 8.230 nan 0.000 0.432 41 R N -1.130 119.245 120.500 -0.209 0.000 2.064 41 R HA -0.164 4.176 4.340 0.000 0.000 0.228 41 R C 2.020 178.126 176.300 -0.323 0.000 1.144 41 R CA 1.877 57.797 56.100 -0.300 0.000 0.932 41 R CB -0.332 29.711 30.300 -0.429 0.000 0.833 41 R HN 0.446 nan 8.270 nan 0.000 0.429 42 H N -0.018 119.013 119.070 -0.065 0.000 2.547 42 H HA 0.135 4.691 4.556 0.000 0.000 0.266 42 H C 0.626 175.920 175.328 -0.056 0.000 0.988 42 H CA 0.679 56.698 56.048 -0.048 0.000 1.147 42 H CB 0.478 30.199 29.762 -0.068 0.000 1.365 42 H HN 0.393 nan 8.280 nan 0.000 0.589 43 Q N -1.434 118.373 119.800 0.011 0.000 2.374 43 Q HA -0.208 4.132 4.340 0.000 0.000 0.154 43 Q C -0.201 175.763 176.000 -0.059 0.000 1.717 43 Q CA 1.523 57.338 55.803 0.019 0.000 1.142 43 Q CB -1.119 27.671 28.738 0.087 0.000 1.099 43 Q HN 0.327 nan 8.270 nan 0.000 0.912 44 V N 0.291 120.083 119.914 -0.204 0.000 2.752 44 V HA 0.654 4.774 4.120 0.000 0.000 0.302 44 V C -1.289 174.357 176.094 -0.747 0.000 1.133 44 V CA -0.150 61.809 62.300 -0.567 0.000 0.919 44 V CB 2.042 33.269 31.823 -0.994 0.000 1.026 44 V HN 0.299 nan 8.190 nan 0.000 0.429 45 V N 3.899 123.292 119.914 -0.869 0.000 2.864 45 V HA 0.824 4.944 4.120 0.000 0.000 0.314 45 V C -1.133 174.248 176.094 -1.190 0.000 1.073 45 V CA -0.769 61.048 62.300 -0.805 0.000 0.956 45 V CB 1.955 33.540 31.823 -0.396 0.000 1.023 45 V HN 0.675 nan 8.190 nan 0.000 0.435 46 F N 2.995 122.624 119.950 -0.535 0.000 2.540 46 F HA 0.850 5.378 4.527 0.000 0.000 0.317 46 F C -0.615 174.969 175.800 -0.359 0.000 1.104 46 F CA -0.814 56.768 58.000 -0.697 0.000 0.913 46 F CB 2.005 40.053 39.000 -1.588 0.000 1.170 46 F HN 0.324 nan 8.300 nan 0.000 0.450 47 L N 4.084 125.283 121.223 -0.041 0.000 2.376 47 L HA 0.596 4.936 4.340 0.000 0.000 0.275 47 L C -0.189 176.767 176.870 0.143 0.000 0.987 47 L CA -0.685 54.183 54.840 0.048 0.000 0.828 47 L CB 1.697 43.773 42.059 0.029 0.000 1.249 47 L HN 0.532 nan 8.230 nan 0.000 0.409 48 R N 1.465 122.072 120.500 0.178 0.000 2.607 48 R HA 0.441 4.781 4.340 0.000 0.000 0.261 48 R C -0.734 175.653 176.300 0.145 0.000 1.051 48 R CA -0.926 55.301 56.100 0.213 0.000 1.110 48 R CB 0.582 31.020 30.300 0.230 0.000 1.158 48 R HN 0.617 nan 8.270 nan 0.000 0.543 49 D N 1.431 121.914 120.400 0.138 0.000 2.697 49 D HA -0.127 4.513 4.640 0.000 0.000 0.238 49 D C -0.655 175.699 176.300 0.090 0.000 1.152 49 D CA 1.049 55.109 54.000 0.100 0.000 0.666 49 D CB -0.443 40.405 40.800 0.080 0.000 1.037 49 D HN 0.414 nan 8.370 nan 0.000 0.423 50 Q N -0.658 119.202 119.800 0.101 0.000 2.849 50 Q HA 0.472 4.812 4.340 0.000 0.000 0.289 50 Q C -0.044 176.005 176.000 0.081 0.000 1.012 50 Q CA -0.406 55.450 55.803 0.088 0.000 0.899 50 Q CB 1.225 30.020 28.738 0.095 0.000 1.235 50 Q HN 0.362 nan 8.270 nan 0.000 0.457 51 A N 2.602 125.462 122.820 0.068 0.000 2.541 51 A HA 0.337 4.657 4.320 0.000 0.000 0.293 51 A C 0.345 177.964 177.584 0.057 0.000 1.307 51 A CA -0.083 51.988 52.037 0.057 0.000 0.978 51 A CB -0.945 18.083 19.000 0.047 0.000 1.111 51 A HN 0.544 nan 8.150 nan 0.000 0.535 52 I N 0.018 120.626 120.570 0.063 0.000 2.797 52 I HA 0.807 4.977 4.170 0.000 0.000 0.307 52 I C 0.387 176.551 176.117 0.078 0.000 1.033 52 I CA -0.619 60.722 61.300 0.069 0.000 1.071 52 I CB 1.699 39.746 38.000 0.078 0.000 1.255 52 I HN 0.371 nan 8.210 nan 0.000 0.445 53 T N 0.402 115.004 114.554 0.080 0.000 2.927 53 T HA 0.573 4.923 4.350 0.000 0.000 0.281 53 T C -2.073 172.694 174.700 0.111 0.000 0.998 53 T CA -1.742 60.415 62.100 0.095 0.000 1.019 53 T CB 1.361 70.272 68.868 0.071 0.000 1.061 53 T HN 0.491 nan 8.240 nan 0.000 0.518 54 P HA -0.147 nan 4.420 nan 0.000 0.214 54 P C 1.633 178.969 177.300 0.060 0.000 1.163 54 P CA 1.219 64.377 63.100 0.097 0.000 0.889 54 P CB -0.027 31.696 31.700 0.039 0.000 0.790 55 Q N -0.290 119.537 119.800 0.046 0.000 2.096 55 Q HA -0.236 4.104 4.340 0.000 0.000 0.208 55 Q C 2.247 178.270 176.000 0.039 0.000 0.993 55 Q CA 1.856 57.679 55.803 0.032 0.000 0.862 55 Q CB -1.155 27.599 28.738 0.027 0.000 0.915 55 Q HN 0.467 nan 8.270 nan 0.000 0.416 56 Q N -0.292 119.539 119.800 0.051 0.000 2.167 56 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 56 Q C 2.140 178.180 176.000 0.067 0.000 0.970 56 Q CA 1.234 57.070 55.803 0.054 0.000 0.855 56 Q CB -0.132 28.640 28.738 0.057 0.000 0.911 56 Q HN 0.512 nan 8.270 nan 0.000 0.438 57 Q N 1.265 121.111 119.800 0.076 0.000 2.079 57 Q HA -0.192 4.149 4.340 0.000 0.000 0.200 57 Q C 2.156 178.199 176.000 0.073 0.000 0.974 57 Q CA 1.217 57.069 55.803 0.082 0.000 0.840 57 Q CB 0.025 28.822 28.738 0.098 0.000 0.898 57 Q HN 0.198 nan 8.270 nan 0.000 0.430 58 R N -0.326 120.208 120.500 0.057 0.000 2.092 58 R HA -0.109 4.231 4.340 0.000 0.000 0.231 58 R C 2.084 178.415 176.300 0.051 0.000 1.119 58 R CA 1.217 57.345 56.100 0.046 0.000 0.970 58 R CB -0.336 29.979 30.300 0.025 0.000 0.864 58 R HN 0.328 nan 8.270 nan 0.000 0.440 59 A N 1.190 124.038 122.820 0.046 0.000 1.902 59 A HA -0.162 4.158 4.320 0.000 0.000 0.217 59 A C 2.029 179.650 177.584 0.061 0.000 1.181 59 A CA 1.282 53.340 52.037 0.035 0.000 0.623 59 A CB -0.555 18.460 19.000 0.026 0.000 0.818 59 A HN 0.405 nan 8.150 nan 0.000 0.443 60 L N -0.460 120.825 121.223 0.104 0.000 2.056 60 L HA 0.032 4.372 4.340 0.000 0.000 0.207 60 L C 2.599 179.659 176.870 0.317 0.000 1.078 60 L CA 2.112 57.065 54.840 0.188 0.000 0.749 60 L CB -0.720 41.455 42.059 0.192 0.000 0.901 60 L HN 0.314 nan 8.230 nan 0.000 0.433 61 A N -1.066 121.890 122.820 0.226 0.000 1.873 61 A HA -0.232 4.089 4.320 0.000 0.000 0.215 61 A C 2.209 179.949 177.584 0.260 0.000 1.186 61 A CA 1.591 53.771 52.037 0.239 0.000 0.616 61 A CB -0.649 18.398 19.000 0.078 0.000 0.823 61 A HN 0.611 nan 8.150 nan 0.000 0.442 62 Q N -1.229 118.650 119.800 0.131 0.000 2.368 62 Q HA -0.176 4.164 4.340 0.000 0.000 0.210 62 Q C 2.067 178.081 176.000 0.023 0.000 0.982 62 Q CA 1.272 57.115 55.803 0.067 0.000 0.884 62 Q CB -0.108 28.640 28.738 0.017 0.000 0.933 62 Q HN 0.510 nan 8.270 nan 0.000 0.460 63 R N -0.504 120.009 120.500 0.022 0.000 2.235 63 R HA -0.068 4.272 4.340 0.000 0.000 0.213 63 R C 0.803 176.913 176.300 -0.317 0.000 1.059 63 R CA 1.109 57.045 56.100 -0.273 0.000 0.997 63 R CB 0.036 30.125 30.300 -0.351 0.000 0.884 63 R HN 0.188 nan 8.270 nan 0.000 0.462 64 F N -1.593 118.398 119.950 0.068 0.000 2.714 64 F HA 0.436 4.963 4.527 0.000 0.000 0.294 64 F C 1.201 177.028 175.800 0.045 0.000 1.120 64 F CA 0.802 58.904 58.000 0.170 0.000 1.398 64 F CB 0.841 39.955 39.000 0.190 0.000 1.120 64 F HN 0.156 nan 8.300 nan 0.000 0.589 65 G N -0.567 108.333 108.800 0.166 0.000 2.359 65 G HA2 0.044 4.005 3.960 0.000 0.000 0.293 65 G HA3 0.044 4.005 3.960 0.000 0.000 0.293 65 G C -1.425 173.515 174.900 0.066 0.000 1.300 65 G CA -1.143 44.007 45.100 0.083 0.000 0.888 65 G HN -0.250 nan 8.290 nan 0.000 0.541 66 E N 0.008 120.234 120.200 0.043 0.000 2.413 66 E HA 0.250 4.600 4.350 0.000 0.000 0.263 66 E C 0.358 176.991 176.600 0.056 0.000 1.015 66 E CA 0.167 56.588 56.400 0.035 0.000 0.916 66 E CB 0.806 30.521 29.700 0.025 0.000 0.947 66 E HN 0.404 nan 8.360 nan 0.000 0.440 67 L N 2.594 123.847 121.223 0.050 0.000 2.357 67 L HA 0.232 4.572 4.340 0.000 0.000 0.273 67 L C 0.829 177.754 176.870 0.091 0.000 1.080 67 L CA -0.557 54.325 54.840 0.069 0.000 0.803 67 L CB 0.833 42.922 42.059 0.050 0.000 1.174 67 L HN 0.418 nan 8.230 nan 0.000 0.443 68 H N 3.593 122.678 119.070 0.025 0.000 2.472 68 H HA 0.368 4.924 4.556 0.000 0.000 0.335 68 H C -1.057 174.306 175.328 0.058 0.000 1.136 68 H CA -0.740 55.324 56.048 0.026 0.000 1.264 68 H CB 1.754 31.527 29.762 0.019 0.000 1.486 68 H HN 0.270 nan 8.280 nan 0.000 0.517 69 I N 5.121 125.341 120.570 -0.583 0.000 2.330 69 I HA 0.059 4.229 4.170 0.000 0.000 0.289 69 I C 0.744 176.613 176.117 -0.413 0.000 1.001 69 I CA -0.503 60.611 61.300 -0.309 0.000 1.193 69 I CB 0.428 38.307 38.000 -0.202 0.000 1.345 69 I HN 0.573 nan 8.210 nan 0.000 0.461 70 H N 8.661 127.732 119.070 0.002 0.000 2.848 70 H HA 0.126 4.683 4.556 0.000 0.000 0.341 70 H C -1.643 173.716 175.328 0.051 0.000 1.060 70 H CA -0.860 55.307 56.048 0.199 0.000 1.444 70 H CB 1.512 31.514 29.762 0.401 0.000 1.446 70 H HN 0.303 nan 8.280 nan 0.000 0.583 71 P HA -0.058 nan 4.420 nan 0.000 0.234 71 P C 0.699 177.944 177.300 -0.092 0.000 1.167 71 P CA 0.533 63.510 63.100 -0.204 0.000 0.763 71 P CB 0.654 32.086 31.700 -0.447 0.000 0.835 72 V N -4.356 115.663 119.914 0.175 0.000 3.161 72 V HA 0.109 4.229 4.120 0.000 0.000 0.228 72 V C 0.280 176.463 176.094 0.148 0.000 1.415 72 V CA -0.100 62.226 62.300 0.043 0.000 1.285 72 V CB -0.499 31.142 31.823 -0.303 0.000 1.100 72 V HN -0.168 nan 8.190 nan 0.000 0.478 73 Y N 2.440 122.882 120.300 0.237 0.000 2.511 73 Y HA 0.342 4.893 4.550 0.001 0.000 0.332 73 Y C -1.896 174.077 175.900 0.122 0.000 1.177 73 Y CA -2.468 55.695 58.100 0.104 0.000 1.422 73 Y CB -0.588 37.827 38.460 -0.074 0.000 1.271 73 Y HN 0.177 nan 8.280 nan 0.000 0.550 74 P HA 0.121 nan 4.420 nan 0.000 0.272 74 P C -1.133 176.212 177.300 0.075 0.000 1.230 74 P CA -0.070 63.075 63.100 0.075 0.000 0.788 74 P CB 0.481 32.211 31.700 0.049 0.000 0.949 75 H N -0.765 118.351 119.070 0.076 0.000 2.710 75 H HA 0.782 5.338 4.556 0.000 0.000 0.361 75 H C -0.607 174.703 175.328 -0.030 0.000 1.175 75 H CA -1.494 54.568 56.048 0.022 0.000 1.206 75 H CB 0.291 30.070 29.762 0.028 0.000 1.750 75 H HN 0.409 nan 8.280 nan 0.000 0.553 76 A N 0.937 123.825 122.820 0.114 0.000 2.386 76 A HA 0.210 4.530 4.320 0.000 0.000 0.248 76 A C 0.126 177.809 177.584 0.165 0.000 1.082 76 A CA -0.351 51.685 52.037 -0.002 0.000 0.789 76 A CB -0.362 18.508 19.000 -0.217 0.000 1.025 76 A HN 0.898 nan 8.150 nan 0.000 0.490 77 E N 0.913 121.171 120.200 0.097 0.000 2.406 77 E HA 0.375 4.725 4.350 0.000 0.000 0.258 77 E C 0.830 177.473 176.600 0.072 0.000 1.043 77 E CA 0.144 56.610 56.400 0.110 0.000 0.929 77 E CB -0.127 29.614 29.700 0.069 0.000 0.969 77 E HN 1.542 nan 8.360 nan 0.000 0.462 78 G N 2.370 111.207 108.800 0.063 0.000 2.254 78 G HA2 -0.269 3.691 3.960 0.000 0.000 0.225 78 G HA3 -0.269 3.691 3.960 0.000 0.000 0.225 78 G C 0.104 174.977 174.900 -0.044 0.000 1.003 78 G CA -0.064 45.040 45.100 0.007 0.000 0.622 78 G HN 0.558 nan 8.290 nan 0.000 0.507 79 V N 2.426 122.305 119.914 -0.058 0.000 2.325 79 V HA 0.379 4.499 4.120 0.000 0.000 0.280 79 V C 0.510 176.473 176.094 -0.218 0.000 1.016 79 V CA -0.280 61.961 62.300 -0.098 0.000 0.818 79 V CB 1.481 33.278 31.823 -0.043 0.000 1.019 79 V HN 0.232 nan 8.190 nan 0.000 0.434 80 D N 2.730 122.924 120.400 -0.344 0.000 2.219 80 D HA -0.118 4.522 4.640 0.000 0.000 0.205 80 D C 1.440 177.648 176.300 -0.153 0.000 0.970 80 D CA 1.085 54.787 54.000 -0.497 0.000 0.851 80 D CB 0.451 41.036 40.800 -0.358 0.000 0.943 80 D HN 0.676 nan 8.370 nan 0.000 0.488 81 E N 0.103 120.257 120.200 -0.077 0.000 2.481 81 E HA 0.123 4.474 4.350 0.000 0.000 0.195 81 E C 0.477 177.105 176.600 0.046 0.000 1.047 81 E CA 0.200 56.600 56.400 -0.000 0.000 0.867 81 E CB 0.381 30.080 29.700 -0.001 0.000 0.858 81 E HN 0.289 nan 8.360 nan 0.000 0.513 82 I N 2.937 123.527 120.570 0.033 0.000 2.330 82 I HA 0.221 4.391 4.170 0.000 0.000 0.286 82 I C 0.113 176.265 176.117 0.058 0.000 1.025 82 I CA -0.890 60.433 61.300 0.038 0.000 1.197 82 I CB 0.705 38.695 38.000 -0.017 0.000 1.358 82 I HN 0.033 nan 8.210 nan 0.000 0.467 83 I N 4.785 125.416 120.570 0.101 0.000 2.638 83 I HA 0.399 4.570 4.170 0.000 0.000 0.286 83 I C -0.431 175.704 176.117 0.030 0.000 1.088 83 I CA -0.479 60.888 61.300 0.111 0.000 1.397 83 I CB 1.201 39.290 38.000 0.149 0.000 1.414 83 I HN 0.120 nan 8.210 nan 0.000 0.566 84 V N 6.808 126.739 119.914 0.029 0.000 2.357 84 V HA 0.322 4.442 4.120 0.000 0.000 0.284 84 V C 0.181 176.299 176.094 0.040 0.000 1.018 84 V CA -0.460 61.877 62.300 0.062 0.000 0.841 84 V CB 1.276 33.126 31.823 0.045 0.000 0.991 84 V HN 0.558 nan 8.190 nan 0.000 0.437 85 L N 4.627 125.864 121.223 0.023 0.000 2.360 85 L HA 0.449 4.789 4.340 0.000 0.000 0.265 85 L C -0.167 176.712 176.870 0.015 0.000 1.066 85 L CA -0.123 54.682 54.840 -0.057 0.000 0.929 85 L CB 0.658 42.633 42.059 -0.139 0.000 1.306 85 L HN 0.567 nan 8.230 nan 0.000 0.434 86 D N 2.792 123.234 120.400 0.069 0.000 2.412 86 D HA 0.214 4.854 4.640 0.000 0.000 0.224 86 D C -0.222 176.166 176.300 0.146 0.000 1.093 86 D CA -0.075 54.002 54.000 0.128 0.000 0.850 86 D CB 1.304 42.210 40.800 0.176 0.000 1.046 86 D HN 0.390 nan 8.370 nan 0.000 0.507 87 T N 1.609 116.248 114.554 0.142 0.000 2.855 87 T HA 0.708 5.058 4.350 0.000 0.000 0.281 87 T C 0.054 174.872 174.700 0.197 0.000 1.007 87 T CA -0.690 61.447 62.100 0.062 0.000 1.009 87 T CB 2.055 70.995 68.868 0.119 0.000 0.983 87 T HN 0.576 nan 8.240 nan 0.000 0.455 88 H N 0.755 119.873 119.070 0.079 0.000 2.888 88 H HA 0.380 4.936 4.556 0.000 0.000 0.267 88 H C 0.073 175.408 175.328 0.012 0.000 1.482 88 H CA -0.860 55.227 56.048 0.064 0.000 1.165 88 H CB -0.110 29.680 29.762 0.047 0.000 1.866 88 H HN 0.405 nan 8.280 nan 0.000 0.599 89 N N 0.352 119.137 118.700 0.141 0.000 2.137 89 N HA -0.133 4.608 4.740 0.000 0.000 0.190 89 N C 0.589 176.100 175.510 0.002 0.000 1.017 89 N CA 1.637 54.712 53.050 0.042 0.000 0.859 89 N CB -0.151 38.374 38.487 0.063 0.000 1.002 89 N HN 0.442 nan 8.380 nan 0.000 0.428 90 D N -0.196 120.263 120.400 0.097 0.000 2.349 90 D HA -0.007 4.633 4.640 0.000 0.000 0.215 90 D C 0.050 176.236 176.300 -0.190 0.000 1.016 90 D CA 0.456 54.474 54.000 0.030 0.000 0.870 90 D CB -0.038 40.888 40.800 0.210 0.000 0.917 90 D HN 0.177 nan 8.370 nan 0.000 0.524 91 N N 0.360 118.767 118.700 -0.489 0.000 2.732 91 N HA 0.166 4.907 4.740 0.000 0.000 0.235 91 N C -2.961 172.342 175.510 -0.345 0.000 1.466 91 N CA -1.231 51.551 53.050 -0.445 0.000 0.751 91 N CB 1.079 39.230 38.487 -0.560 0.000 1.317 91 N HN -0.271 nan 8.380 nan 0.000 0.525 92 P HA 0.125 nan 4.420 nan 0.000 0.266 92 P C -2.483 174.715 177.300 -0.171 0.000 1.193 92 P CA -0.491 62.495 63.100 -0.189 0.000 0.770 92 P CB 0.100 31.701 31.700 -0.166 0.000 0.836 93 P HA -0.013 nan 4.420 nan 0.000 0.265 93 P C 0.028 177.222 177.300 -0.178 0.000 1.193 93 P CA 0.679 63.697 63.100 -0.137 0.000 0.765 93 P CB 0.218 31.815 31.700 -0.171 0.000 0.823 94 D N 0.922 121.221 120.400 -0.167 0.000 2.571 94 D HA 0.030 4.670 4.640 0.000 0.000 0.239 94 D C -0.117 175.986 176.300 -0.329 0.000 1.267 94 D CA 0.020 53.879 54.000 -0.236 0.000 0.823 94 D CB -0.458 40.223 40.800 -0.199 0.000 1.056 94 D HN 0.118 nan 8.370 nan 0.000 0.494 95 N N 1.451 119.960 118.700 -0.318 0.000 2.291 95 N HA 0.007 4.748 4.740 0.000 0.000 0.244 95 N C -0.464 174.711 175.510 -0.558 0.000 1.216 95 N CA -0.028 52.779 53.050 -0.404 0.000 0.879 95 N CB 0.819 39.198 38.487 -0.180 0.000 1.167 95 N HN 0.266 nan 8.380 nan 0.000 0.515 96 D N 0.650 120.652 120.400 -0.663 0.000 3.057 96 D HA 0.058 4.699 4.640 0.000 0.000 0.246 96 D C -0.337 175.190 176.300 -1.288 0.000 1.238 96 D CA -0.292 53.021 54.000 -1.144 0.000 0.949 96 D CB -0.845 39.581 40.800 -0.623 0.000 1.086 96 D HN 0.254 nan 8.370 nan 0.000 0.487 97 N N -1.710 116.288 118.700 -1.170 0.000 2.598 97 N HA 0.342 5.082 4.740 0.000 0.000 0.263 97 N C -1.684 173.618 175.510 -0.347 0.000 1.254 97 N CA -0.988 51.716 53.050 -0.577 0.000 0.863 97 N CB 0.276 38.524 38.487 -0.398 0.000 1.586 97 N HN 0.019 nan 8.380 nan 0.000 0.491 98 W N 1.895 123.225 121.300 0.051 0.000 2.419 98 W HA 0.290 4.950 4.660 0.000 0.000 0.312 98 W C 0.296 176.766 176.519 -0.083 0.000 1.323 98 W CA 0.420 57.770 57.345 0.009 0.000 1.293 98 W CB 0.265 29.724 29.460 -0.001 0.000 1.324 98 W HN 0.506 nan 8.180 nan 0.000 0.512 99 H N 0.394 119.400 119.070 -0.107 0.000 2.985 99 H HA 0.612 5.168 4.556 0.000 0.000 0.360 99 H C -1.189 174.118 175.328 -0.035 0.000 1.221 99 H CA -1.181 54.786 56.048 -0.134 0.000 1.121 99 H CB 1.243 30.821 29.762 -0.307 0.000 1.854 99 H HN 0.021 nan 8.280 nan 0.000 0.551 100 T N 1.872 116.540 114.554 0.191 0.000 2.823 100 T HA 0.174 4.524 4.350 0.000 0.000 0.279 100 T C -0.452 174.546 174.700 0.496 0.000 0.998 100 T CA -0.770 61.489 62.100 0.266 0.000 0.994 100 T CB 1.074 70.053 68.868 0.185 0.000 0.960 100 T HN 0.433 nan 8.240 nan 0.000 0.448 101 D N 2.077 122.817 120.400 0.567 0.000 2.458 101 D HA 0.089 4.730 4.640 0.000 0.000 0.243 101 D C 0.768 177.247 176.300 0.297 0.000 1.146 101 D CA 0.141 54.506 54.000 0.609 0.000 0.877 101 D CB 0.730 41.915 40.800 0.643 0.000 1.176 101 D HN 0.441 nan 8.370 nan 0.000 0.461 102 V N 2.520 122.554 119.914 0.201 0.000 5.482 102 V HA -0.278 3.842 4.120 0.000 0.000 0.262 102 V C 1.767 177.435 176.094 -0.710 0.000 0.664 102 V CA 1.698 63.640 62.300 -0.596 0.000 0.609 102 V CB -2.335 29.084 31.823 -0.673 0.000 0.306 102 V HN 0.829 nan 8.190 nan 0.000 0.731 103 T N -2.638 111.657 114.554 -0.431 0.000 3.194 103 T HA 0.118 4.468 4.350 0.000 0.000 0.251 103 T C 0.797 175.383 174.700 -0.192 0.000 1.132 103 T CA 0.784 62.708 62.100 -0.293 0.000 1.028 103 T CB -0.396 68.377 68.868 -0.158 0.000 0.976 103 T HN 0.919 nan 8.240 nan 0.000 0.535 104 F N 1.568 121.384 119.950 -0.223 0.000 2.773 104 F HA 0.497 5.024 4.527 0.000 0.000 0.304 104 F C 0.281 176.074 175.800 -0.011 0.000 1.129 104 F CA -2.303 55.654 58.000 -0.072 0.000 1.378 104 F CB -0.749 38.155 39.000 -0.159 0.000 1.095 104 F HN 0.283 nan 8.300 nan 0.000 0.565 105 I N -2.322 118.123 120.570 -0.208 0.000 2.797 105 I HA 0.443 4.613 4.170 0.000 0.000 0.307 105 I C 1.320 177.473 176.117 0.060 0.000 1.033 105 I CA -0.858 60.389 61.300 -0.087 0.000 1.071 105 I CB 1.925 39.784 38.000 -0.235 0.000 1.255 105 I HN 0.033 nan 8.210 nan 0.000 0.445 106 E N 1.950 122.180 120.200 0.049 0.000 2.160 106 E HA -0.178 4.172 4.350 0.000 0.000 0.195 106 E C 0.267 176.950 176.600 0.140 0.000 0.991 106 E CA 1.717 58.171 56.400 0.090 0.000 0.810 106 E CB 0.170 29.890 29.700 0.033 0.000 0.742 106 E HN 0.829 nan 8.360 nan 0.000 0.466 107 T N -0.399 114.181 114.554 0.044 0.000 3.226 107 T HA 0.416 4.766 4.350 0.000 0.000 0.378 107 T C -2.718 171.936 174.700 -0.076 0.000 1.380 107 T CA -2.075 60.028 62.100 0.004 0.000 1.396 107 T CB 1.368 70.240 68.868 0.006 0.000 1.044 107 T HN -0.146 nan 8.240 nan 0.000 0.586 108 P HA 0.185 nan 4.420 nan 0.000 0.267 108 P C -2.486 174.738 177.300 -0.126 0.000 1.201 108 P CA -0.825 62.170 63.100 -0.176 0.000 0.775 108 P CB -0.349 31.277 31.700 -0.123 0.000 0.854 109 P HA -0.071 nan 4.420 nan 0.000 0.264 109 P C 0.275 177.558 177.300 -0.028 0.000 1.183 109 P CA 0.624 63.673 63.100 -0.085 0.000 0.763 109 P CB 0.280 31.934 31.700 -0.077 0.000 0.807 110 A N 2.893 125.697 122.820 -0.027 0.000 2.119 110 A HA 0.404 4.724 4.320 0.000 0.000 0.216 110 A C 1.058 178.622 177.584 -0.032 0.000 1.152 110 A CA 1.613 53.641 52.037 -0.015 0.000 0.708 110 A CB -0.642 18.375 19.000 0.029 0.000 0.805 110 A HN 0.658 nan 8.150 nan 0.000 0.460 111 G N -3.205 105.530 108.800 -0.109 0.000 2.340 111 G HA2 0.661 4.621 3.960 0.000 0.000 0.299 111 G HA3 0.661 4.621 3.960 0.000 0.000 0.299 111 G C -1.208 173.401 174.900 -0.484 0.000 1.291 111 G CA 0.119 45.032 45.100 -0.311 0.000 0.841 111 G HN 1.317 nan 8.290 nan 0.000 0.500 112 A N -1.138 121.141 122.820 -0.901 0.000 2.586 112 A HA 0.811 5.132 4.320 0.000 0.000 0.290 112 A C -1.726 175.299 177.584 -0.931 0.000 1.086 112 A CA -0.551 50.967 52.037 -0.864 0.000 0.665 112 A CB 1.046 19.491 19.000 -0.926 0.000 1.279 112 A HN 1.128 nan 8.150 nan 0.000 0.423 113 I N 0.910 121.160 120.570 -0.534 0.000 2.478 113 I HA 0.433 4.604 4.170 0.000 0.000 0.287 113 I C -1.262 174.806 176.117 -0.082 0.000 1.042 113 I CA -0.570 60.546 61.300 -0.306 0.000 1.067 113 I CB 1.746 39.632 38.000 -0.190 0.000 1.233 113 I HN 0.554 nan 8.210 nan 0.000 0.431 114 L N 6.443 127.730 121.223 0.106 0.000 2.329 114 L HA 0.873 5.214 4.340 0.000 0.000 0.279 114 L C -0.418 176.578 176.870 0.210 0.000 1.014 114 L CA -0.127 54.859 54.840 0.243 0.000 0.814 114 L CB 1.662 44.031 42.059 0.516 0.000 1.257 114 L HN 0.688 nan 8.230 nan 0.000 0.424 115 A N 4.123 127.016 122.820 0.122 0.000 2.343 115 A HA 0.845 5.165 4.320 0.000 0.000 0.316 115 A C -0.609 176.952 177.584 -0.039 0.000 1.104 115 A CA -0.259 51.831 52.037 0.089 0.000 0.768 115 A CB 1.208 20.255 19.000 0.078 0.000 1.213 115 A HN 0.981 nan 8.150 nan 0.000 0.456 116 A N 2.895 125.715 122.820 -0.001 0.000 2.343 116 A HA 0.505 4.826 4.320 0.000 0.000 0.305 116 A C 0.803 178.334 177.584 -0.087 0.000 1.308 116 A CA -0.469 51.506 52.037 -0.103 0.000 0.949 116 A CB 0.082 19.123 19.000 0.069 0.000 1.148 116 A HN 0.718 nan 8.150 nan 0.000 0.545 117 K N 1.706 121.991 120.400 -0.191 0.000 2.020 117 K HA 0.028 4.348 4.320 0.000 0.000 0.206 117 K C 0.411 176.942 176.600 -0.115 0.000 1.038 117 K CA 1.391 57.562 56.287 -0.194 0.000 0.947 117 K CB -0.169 32.115 32.500 -0.361 0.000 0.744 117 K HN 0.915 nan 8.250 nan 0.000 0.442 118 E N 0.740 120.865 120.200 -0.125 0.000 2.275 118 E HA 0.555 4.905 4.350 0.000 0.000 0.270 118 E C -0.860 175.670 176.600 -0.117 0.000 0.882 118 E CA -0.542 55.806 56.400 -0.088 0.000 0.758 118 E CB 1.838 31.498 29.700 -0.067 0.000 1.195 118 E HN -0.075 nan 8.360 nan 0.000 0.419 119 L N 1.702 122.868 121.223 -0.096 0.000 2.309 119 L HA 0.636 4.976 4.340 0.000 0.000 0.261 119 L C -2.322 174.483 176.870 -0.107 0.000 1.021 119 L CA -2.469 52.290 54.840 -0.136 0.000 0.823 119 L CB 1.529 43.540 42.059 -0.079 0.000 1.366 119 L HN 0.449 nan 8.230 nan 0.000 0.423 120 P HA 0.152 nan 4.420 nan 0.000 0.276 120 P C 0.423 177.710 177.300 -0.023 0.000 1.261 120 P CA -0.547 62.512 63.100 -0.068 0.000 0.800 120 P CB 0.748 32.407 31.700 -0.068 0.000 1.066 121 S N -1.505 114.198 115.700 0.004 0.000 2.402 121 S HA -0.086 4.384 4.470 0.000 0.000 0.233 121 S C 0.876 175.482 174.600 0.010 0.000 1.030 121 S CA 1.608 59.813 58.200 0.007 0.000 1.003 121 S CB -0.708 62.500 63.200 0.013 0.000 0.813 121 S HN 0.702 nan 8.310 nan 0.000 0.477 122 T N -1.445 113.124 114.554 0.025 0.000 2.749 122 T HA 0.542 4.892 4.350 0.000 0.000 0.310 122 T C -0.285 174.457 174.700 0.069 0.000 1.496 122 T CA 0.464 62.583 62.100 0.031 0.000 1.006 122 T CB 0.922 69.804 68.868 0.022 0.000 1.457 122 T HN 1.611 nan 8.240 nan 0.000 0.497 123 G N 0.399 109.247 108.800 0.079 0.000 2.728 123 G HA2 0.379 4.340 3.960 0.000 0.000 0.294 123 G HA3 0.379 4.340 3.960 0.000 0.000 0.294 123 G C 0.902 175.914 174.900 0.186 0.000 1.342 123 G CA 0.829 46.014 45.100 0.142 0.000 0.866 123 G HN 2.413 nan 8.290 nan 0.000 0.534 124 G N -1.097 107.883 108.800 0.301 0.000 2.143 124 G HA2 -0.069 3.891 3.960 0.000 0.000 0.248 124 G HA3 -0.069 3.891 3.960 0.000 0.000 0.248 124 G C 0.175 175.310 174.900 0.392 0.000 0.991 124 G CA 1.164 46.452 45.100 0.313 0.000 0.689 124 G HN 1.454 nan 8.290 nan 0.000 0.522 125 D N 0.710 121.293 120.400 0.306 0.000 2.449 125 D HA 0.435 5.075 4.640 0.000 0.000 0.236 125 D C 0.741 177.237 176.300 0.327 0.000 1.149 125 D CA 1.000 55.157 54.000 0.263 0.000 0.878 125 D CB 0.669 41.516 40.800 0.079 0.000 1.198 125 D HN 0.135 nan 8.370 nan 0.000 0.446 126 T N 1.775 116.538 114.554 0.350 0.000 2.807 126 T HA 0.554 4.904 4.350 0.000 0.000 0.279 126 T C -0.292 174.406 174.700 -0.004 0.000 0.993 126 T CA -0.670 61.544 62.100 0.189 0.000 0.970 126 T CB 0.868 69.973 68.868 0.396 0.000 0.950 126 T HN 0.022 nan 8.240 nan 0.000 0.441 127 L N 2.373 123.479 121.223 -0.195 0.000 2.342 127 L HA 0.609 4.949 4.340 0.000 0.000 0.271 127 L C -0.674 176.137 176.870 -0.098 0.000 1.008 127 L CA -0.654 54.199 54.840 0.022 0.000 0.818 127 L CB 1.381 43.503 42.059 0.105 0.000 1.296 127 L HN 0.564 nan 8.230 nan 0.000 0.427 128 W N 0.944 122.426 121.300 0.303 0.000 2.736 128 W HA 0.589 5.249 4.660 0.000 0.000 0.335 128 W C -0.299 176.416 176.519 0.326 0.000 1.059 128 W CA -0.532 56.986 57.345 0.288 0.000 1.226 128 W CB 2.474 32.017 29.460 0.137 0.000 1.416 128 W HN 0.332 nan 8.180 nan 0.000 0.505 129 T N 1.137 115.972 114.554 0.469 0.000 2.876 129 T HA 0.276 4.626 4.350 0.000 0.000 0.289 129 T C -0.682 174.151 174.700 0.222 0.000 1.014 129 T CA -0.237 62.011 62.100 0.248 0.000 0.986 129 T CB 1.486 70.313 68.868 -0.069 0.000 1.021 129 T HN 0.314 nan 8.240 nan 0.000 0.458 130 S N 2.764 118.569 115.700 0.175 0.000 2.439 130 S HA 0.440 4.910 4.470 0.000 0.000 0.282 130 S C 1.565 176.155 174.600 -0.017 0.000 1.170 130 S CA -0.092 58.173 58.200 0.109 0.000 1.054 130 S CB 0.269 63.536 63.200 0.112 0.000 0.956 130 S HN 0.938 nan 8.310 nan 0.000 0.490 131 G N 4.788 113.621 108.800 0.055 0.000 2.443 131 G HA2 -0.065 3.895 3.960 0.000 0.000 0.219 131 G HA3 -0.065 3.895 3.960 0.000 0.000 0.219 131 G C 1.184 176.091 174.900 0.012 0.000 1.131 131 G CA 0.497 45.626 45.100 0.048 0.000 0.775 131 G HN 0.763 nan 8.290 nan 0.000 0.547 132 I N 1.126 121.700 120.570 0.006 0.000 2.193 132 I HA -0.116 4.055 4.170 0.000 0.000 0.240 132 I C 3.273 179.340 176.117 -0.083 0.000 1.084 132 I CA 0.966 62.263 61.300 -0.005 0.000 1.365 132 I CB -0.245 37.758 38.000 0.006 0.000 1.064 132 I HN 0.227 nan 8.210 nan 0.000 0.410 133 A N 0.808 123.504 122.820 -0.207 0.000 1.933 133 A HA -0.168 4.152 4.320 0.000 0.000 0.218 133 A C 2.520 179.630 177.584 -0.790 0.000 1.175 133 A CA 1.884 53.655 52.037 -0.444 0.000 0.628 133 A CB -0.793 17.976 19.000 -0.386 0.000 0.814 133 A HN 0.448 nan 8.150 nan 0.000 0.444 134 A N -1.395 120.847 122.820 -0.963 0.000 1.902 134 A HA -0.106 4.214 4.320 0.000 0.000 0.217 134 A C 2.150 179.614 177.584 -0.200 0.000 1.181 134 A CA 1.660 53.055 52.037 -1.069 0.000 0.623 134 A CB -0.840 17.787 19.000 -0.621 0.000 0.818 134 A HN 0.762 nan 8.150 nan 0.000 0.443 135 Y N 0.737 120.937 120.300 -0.167 0.000 2.145 135 Y HA -0.197 4.353 4.550 0.000 0.000 0.286 135 Y C 2.331 178.216 175.900 -0.025 0.000 1.145 135 Y CA 2.160 60.245 58.100 -0.026 0.000 1.148 135 Y CB -0.124 38.334 38.460 -0.002 0.000 0.981 135 Y HN 0.308 nan 8.280 nan 0.000 0.507 136 E N 0.441 120.692 120.200 0.085 0.000 2.130 136 E HA -0.225 4.126 4.350 0.000 0.000 0.196 136 E C 2.221 178.782 176.600 -0.064 0.000 0.998 136 E CA 1.205 57.611 56.400 0.010 0.000 0.806 136 E CB -0.613 29.071 29.700 -0.026 0.000 0.738 136 E HN 0.586 nan 8.360 nan 0.000 0.459 137 A N 0.520 123.314 122.820 -0.044 0.000 2.209 137 A HA -0.023 4.297 4.320 0.000 0.000 0.212 137 A C 0.892 178.523 177.584 0.078 0.000 1.158 137 A CA 0.047 52.150 52.037 0.110 0.000 0.742 137 A CB -0.092 19.139 19.000 0.384 0.000 0.790 137 A HN 0.027 nan 8.150 nan 0.000 0.472 138 L N 1.049 122.232 121.223 -0.067 0.000 2.397 138 L HA 0.242 4.582 4.340 0.000 0.000 0.271 138 L C 1.179 177.973 176.870 -0.127 0.000 1.148 138 L CA 0.117 54.869 54.840 -0.147 0.000 0.825 138 L CB 1.020 42.944 42.059 -0.226 0.000 1.117 138 L HN 0.354 nan 8.230 nan 0.000 0.456 139 S N 1.875 117.518 115.700 -0.094 0.000 2.600 139 S HA 0.221 4.692 4.470 0.000 0.000 0.265 139 S C 1.355 175.944 174.600 -0.018 0.000 1.325 139 S CA -0.706 57.467 58.200 -0.046 0.000 1.002 139 S CB 0.847 64.023 63.200 -0.039 0.000 0.921 139 S HN 0.331 nan 8.310 nan 0.000 0.554 140 V N 2.234 122.142 119.914 -0.010 0.000 2.287 140 V HA -0.092 4.028 4.120 0.000 0.000 0.248 140 V C -0.651 175.454 176.094 0.018 0.000 1.053 140 V CA 1.948 64.248 62.300 0.000 0.000 1.027 140 V CB -1.980 29.851 31.823 0.014 0.000 0.646 140 V HN 0.738 nan 8.190 nan 0.000 0.447 141 P HA -0.144 nan 4.420 nan 0.000 0.216 141 P C 1.624 178.929 177.300 0.008 0.000 1.150 141 P CA 1.460 64.573 63.100 0.023 0.000 0.837 141 P CB -0.098 31.625 31.700 0.039 0.000 0.786 142 F N -0.308 119.572 119.950 -0.116 0.000 2.259 142 F HA -0.050 4.477 4.527 0.000 0.000 0.298 142 F C 2.294 178.021 175.800 -0.122 0.000 1.088 142 F CA 1.241 59.160 58.000 -0.135 0.000 1.358 142 F CB -0.290 38.604 39.000 -0.176 0.000 1.040 142 F HN -0.240 nan 8.300 nan 0.000 0.505 143 R N -0.174 120.327 120.500 0.002 0.000 2.073 143 R HA -0.177 4.164 4.340 0.000 0.000 0.234 143 R C 2.103 178.407 176.300 0.006 0.000 1.134 143 R CA 1.693 57.753 56.100 -0.066 0.000 0.952 143 R CB -0.605 29.605 30.300 -0.150 0.000 0.850 143 R HN 0.381 nan 8.270 nan 0.000 0.433 144 Q N 0.599 120.397 119.800 -0.003 0.000 2.124 144 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 144 Q C 2.256 178.217 176.000 -0.065 0.000 0.977 144 Q CA 1.058 56.858 55.803 -0.005 0.000 0.850 144 Q CB -0.128 28.609 28.738 -0.001 0.000 0.901 144 Q HN 0.367 nan 8.270 nan 0.000 0.429 145 L N 0.609 121.751 121.223 -0.135 0.000 1.988 145 L HA -0.187 4.153 4.340 0.000 0.000 0.207 145 L C 2.160 178.926 176.870 -0.174 0.000 1.071 145 L CA 1.429 56.144 54.840 -0.209 0.000 0.744 145 L CB -0.243 41.560 42.059 -0.426 0.000 0.893 145 L HN 0.307 nan 8.230 nan 0.000 0.433 146 L N -0.465 120.664 121.223 -0.157 0.000 2.093 146 L HA -0.092 4.248 4.340 0.000 0.000 0.208 146 L C 1.271 178.072 176.870 -0.116 0.000 1.085 146 L CA 0.070 54.856 54.840 -0.089 0.000 0.755 146 L CB -0.538 41.525 42.059 0.006 0.000 0.904 146 L HN 0.164 nan 8.230 nan 0.000 0.435 147 S N -0.024 115.575 115.700 -0.167 0.000 2.549 147 S HA 0.300 4.770 4.470 0.000 0.000 0.286 147 S C 1.152 175.525 174.600 -0.377 0.000 1.314 147 S CA 0.510 58.419 58.200 -0.484 0.000 1.062 147 S CB 0.995 63.929 63.200 -0.443 0.000 0.865 147 S HN 0.591 nan 8.310 nan 0.000 0.498 148 G N 2.173 110.709 108.800 -0.439 0.000 2.420 148 G HA2 -0.231 3.729 3.960 0.000 0.000 0.221 148 G HA3 -0.231 3.729 3.960 0.000 0.000 0.221 148 G C 0.109 174.989 174.900 -0.033 0.000 1.117 148 G CA -0.167 44.873 45.100 -0.101 0.000 0.657 148 G HN 0.593 nan 8.290 nan 0.000 0.512 149 L N 1.079 122.269 121.223 -0.055 0.000 2.482 149 L HA 0.488 4.828 4.340 0.000 0.000 0.273 149 L C 1.119 178.014 176.870 0.041 0.000 1.228 149 L CA 0.091 54.925 54.840 -0.008 0.000 0.827 149 L CB 0.352 42.396 42.059 -0.025 0.000 1.099 149 L HN 0.324 nan 8.230 nan 0.000 0.494 150 R N 1.152 121.692 120.500 0.067 0.000 2.750 150 R HA 0.784 5.124 4.340 0.000 0.000 0.281 150 R C -1.130 175.245 176.300 0.126 0.000 0.972 150 R CA -0.737 55.434 56.100 0.118 0.000 0.912 150 R CB 2.055 32.420 30.300 0.109 0.000 1.187 150 R HN 0.699 nan 8.270 nan 0.000 0.464 151 A N 1.316 124.253 122.820 0.196 0.000 2.374 151 A HA 0.370 4.690 4.320 0.000 0.000 0.317 151 A C -0.950 176.775 177.584 0.235 0.000 1.094 151 A CA -0.682 51.456 52.037 0.168 0.000 0.765 151 A CB 1.495 20.577 19.000 0.135 0.000 1.268 151 A HN 0.787 nan 8.150 nan 0.000 0.438 152 E N 1.565 121.851 120.200 0.144 0.000 2.283 152 E HA 0.288 4.638 4.350 0.000 0.000 0.278 152 E C -1.003 175.683 176.600 0.143 0.000 1.027 152 E CA -0.321 56.183 56.400 0.174 0.000 0.843 152 E CB 0.438 30.209 29.700 0.118 0.000 1.062 152 E HN 0.739 nan 8.360 nan 0.000 0.401 153 H N 3.587 122.781 119.070 0.207 0.000 2.505 153 H HA 0.195 4.751 4.556 0.000 0.000 0.338 153 H C -1.094 174.401 175.328 0.278 0.000 1.057 153 H CA -0.800 55.426 56.048 0.296 0.000 1.202 153 H CB 1.629 31.610 29.762 0.366 0.000 1.466 153 H HN 0.502 nan 8.280 nan 0.000 0.499 154 D N 3.446 124.084 120.400 0.395 0.000 2.481 154 D HA -0.015 4.625 4.640 0.000 0.000 0.246 154 D C 0.759 177.300 176.300 0.402 0.000 1.109 154 D CA -0.613 53.583 54.000 0.327 0.000 0.845 154 D CB 0.851 41.786 40.800 0.226 0.000 1.160 154 D HN 0.340 nan 8.370 nan 0.000 0.534 155 F N 4.836 124.840 119.950 0.089 0.000 2.085 155 F HA -0.268 4.259 4.527 0.001 0.000 0.299 155 F C 1.659 177.552 175.800 0.156 0.000 1.096 155 F CA 1.791 59.662 58.000 -0.216 0.000 1.227 155 F CB 0.149 38.678 39.000 -0.784 0.000 0.983 155 F HN 0.365 nan 8.300 nan 0.000 0.482 156 R N 0.314 120.802 120.500 -0.020 0.000 2.237 156 R HA -0.113 4.227 4.340 0.000 0.000 0.219 156 R C 2.192 178.518 176.300 0.044 0.000 1.080 156 R CA 1.110 57.206 56.100 -0.007 0.000 0.995 156 R CB -0.483 29.934 30.300 0.196 0.000 0.875 156 R HN 0.340 nan 8.270 nan 0.000 0.462 157 K N 0.203 120.658 120.400 0.092 0.000 2.097 157 K HA -0.064 4.256 4.320 0.000 0.000 0.206 157 K C 1.168 177.675 176.600 -0.156 0.000 1.049 157 K CA 1.553 57.849 56.287 0.016 0.000 0.933 157 K CB 0.110 32.642 32.500 0.053 0.000 0.717 157 K HN 0.064 nan 8.250 nan 0.000 0.442 158 S N -0.728 114.814 115.700 -0.263 0.000 2.511 158 S HA 0.175 4.646 4.470 0.000 0.000 0.214 158 S C -0.361 173.781 174.600 -0.764 0.000 0.997 158 S CA -0.233 57.605 58.200 -0.604 0.000 0.908 158 S CB 0.367 62.982 63.200 -0.974 0.000 0.803 158 S HN 0.139 nan 8.310 nan 0.000 0.504 159 F N 2.305 122.091 119.950 -0.273 0.000 2.449 159 F HA 0.412 4.939 4.527 0.001 0.000 0.344 159 F C -2.883 172.958 175.800 0.069 0.000 1.180 159 F CA -2.485 55.406 58.000 -0.182 0.000 1.209 159 F CB 0.835 39.399 39.000 -0.726 0.000 1.440 159 F HN -0.115 nan 8.300 nan 0.000 0.526 160 P HA 0.038 nan 4.420 nan 0.000 0.271 160 P C 0.941 178.135 177.300 -0.176 0.000 1.216 160 P CA 0.043 63.121 63.100 -0.037 0.000 0.776 160 P CB 1.081 32.585 31.700 -0.326 0.000 0.881 161 E N 2.702 122.728 120.200 -0.290 0.000 2.038 161 E HA -0.263 4.087 4.350 0.000 0.000 0.195 161 E C 1.493 177.707 176.600 -0.643 0.000 1.000 161 E CA 1.333 57.138 56.400 -0.991 0.000 0.803 161 E CB -0.528 28.658 29.700 -0.857 0.000 0.750 161 E HN 0.601 nan 8.360 nan 0.000 0.448 162 Y N 0.495 120.592 120.300 -0.339 0.000 2.348 162 Y HA -0.159 4.391 4.550 0.000 0.000 0.285 162 Y C 1.584 177.318 175.900 -0.277 0.000 1.173 162 Y CA 1.261 59.196 58.100 -0.275 0.000 1.263 162 Y CB -0.342 38.008 38.460 -0.183 0.000 0.974 162 Y HN -0.117 nan 8.280 nan 0.000 0.547 163 K N -0.889 118.980 120.400 -0.885 0.000 2.459 163 K HA 0.013 4.334 4.320 0.000 0.000 0.193 163 K C -0.064 176.044 176.600 -0.819 0.000 1.030 163 K CA 0.588 56.385 56.287 -0.816 0.000 1.026 163 K CB -0.042 31.884 32.500 -0.956 0.000 0.809 163 K HN 0.459 nan 8.250 nan 0.000 0.504 164 Y N 0.350 120.406 120.300 -0.407 0.000 2.641 164 Y HA 0.140 4.690 4.550 0.000 0.000 0.248 164 Y C 0.181 175.924 175.900 -0.261 0.000 1.170 164 Y CA -0.555 57.385 58.100 -0.265 0.000 1.201 164 Y CB 0.592 38.934 38.460 -0.197 0.000 1.232 164 Y HN -0.086 nan 8.280 nan 0.000 0.537 165 R N -0.764 119.572 120.500 -0.273 0.000 4.048 165 R HA 0.352 4.693 4.340 0.000 0.000 0.290 165 R C -0.029 176.199 176.300 -0.120 0.000 1.519 165 R CA -0.181 55.753 56.100 -0.277 0.000 1.446 165 R CB 0.107 30.103 30.300 -0.507 0.000 1.455 165 R HN -0.093 nan 8.270 nan 0.000 0.706 166 K N 0.333 120.697 120.400 -0.060 0.000 2.335 166 K HA 0.075 4.395 4.320 0.000 0.000 0.195 166 K C 0.414 177.020 176.600 0.009 0.000 1.058 166 K CA 0.992 57.258 56.287 -0.035 0.000 0.988 166 K CB 1.013 33.484 32.500 -0.049 0.000 0.880 166 K HN 0.550 nan 8.250 nan 0.000 0.513 167 T N -3.250 111.330 114.554 0.044 0.000 2.900 167 T HA 0.302 4.652 4.350 0.000 0.000 0.303 167 T C 0.704 175.465 174.700 0.102 0.000 1.142 167 T CA -0.880 61.258 62.100 0.064 0.000 1.007 167 T CB 2.116 71.021 68.868 0.061 0.000 1.156 167 T HN 0.055 nan 8.240 nan 0.000 0.490 168 E N 0.949 121.203 120.200 0.090 0.000 2.049 168 E HA -0.243 4.108 4.350 0.000 0.000 0.198 168 E C 1.547 178.210 176.600 0.105 0.000 1.007 168 E CA 2.098 58.557 56.400 0.098 0.000 0.809 168 E CB -0.058 29.681 29.700 0.065 0.000 0.749 168 E HN 0.833 nan 8.360 nan 0.000 0.450 169 E N -0.050 120.202 120.200 0.087 0.000 2.268 169 E HA -0.193 4.157 4.350 0.000 0.000 0.195 169 E C 1.987 178.659 176.600 0.120 0.000 0.995 169 E CA 0.749 57.200 56.400 0.084 0.000 0.836 169 E CB -0.006 29.734 29.700 0.066 0.000 0.763 169 E HN 0.378 nan 8.360 nan 0.000 0.491 170 E N 0.552 120.844 120.200 0.153 0.000 2.021 170 E HA -0.172 4.178 4.350 0.000 0.000 0.189 170 E C 2.020 178.800 176.600 0.300 0.000 0.980 170 E CA 0.507 57.036 56.400 0.215 0.000 0.803 170 E CB -0.052 29.772 29.700 0.207 0.000 0.766 170 E HN 0.350 nan 8.360 nan 0.000 0.449 171 H N -0.412 118.749 119.070 0.152 0.000 2.457 171 H HA -0.176 4.380 4.556 0.001 0.000 0.297 171 H C 2.205 177.657 175.328 0.206 0.000 1.092 171 H CA 1.286 57.434 56.048 0.166 0.000 1.309 171 H CB 0.372 30.185 29.762 0.085 0.000 1.382 171 H HN 0.115 nan 8.280 nan 0.000 0.535 172 Q N 1.210 121.124 119.800 0.190 0.000 1.990 172 Q HA -0.119 4.221 4.340 0.000 0.000 0.200 172 Q C 2.312 178.363 176.000 0.085 0.000 0.980 172 Q CA 1.558 57.406 55.803 0.075 0.000 0.832 172 Q CB -0.175 28.594 28.738 0.051 0.000 0.897 172 Q HN 0.332 nan 8.270 nan 0.000 0.427 173 R N -1.125 119.435 120.500 0.099 0.000 2.152 173 R HA -0.144 4.196 4.340 0.000 0.000 0.232 173 R C 1.873 178.180 176.300 0.011 0.000 1.117 173 R CA 1.222 57.342 56.100 0.034 0.000 0.981 173 R CB -0.431 29.891 30.300 0.038 0.000 0.870 173 R HN 0.437 nan 8.270 nan 0.000 0.451 174 W N 1.451 122.725 121.300 -0.043 0.000 2.380 174 W HA -0.135 4.525 4.660 -0.000 0.000 0.317 174 W C 2.032 178.534 176.519 -0.029 0.000 1.196 174 W CA 1.270 58.585 57.345 -0.050 0.000 1.307 174 W CB -0.138 29.361 29.460 0.065 0.000 1.157 174 W HN -0.156 nan 8.180 nan 0.000 0.483 175 R N 0.131 120.808 120.500 0.296 0.000 2.103 175 R HA -0.256 4.084 4.340 0.000 0.000 0.242 175 R C 2.141 178.326 176.300 -0.191 0.000 1.142 175 R CA 2.083 58.213 56.100 0.051 0.000 0.960 175 R CB -0.895 29.464 30.300 0.097 0.000 0.858 175 R HN 0.383 nan 8.270 nan 0.000 0.439 176 E N 0.466 120.577 120.200 -0.149 0.000 2.085 176 E HA -0.208 4.142 4.350 0.000 0.000 0.194 176 E C 1.988 178.387 176.600 -0.335 0.000 0.994 176 E CA 1.278 57.563 56.400 -0.191 0.000 0.801 176 E CB -0.040 29.580 29.700 -0.132 0.000 0.743 176 E HN 0.398 nan 8.360 nan 0.000 0.453 177 A N 0.281 122.807 122.820 -0.489 0.000 1.902 177 A HA -0.147 4.173 4.320 0.000 0.000 0.217 177 A C 2.401 179.418 177.584 -0.946 0.000 1.181 177 A CA 1.515 53.053 52.037 -0.832 0.000 0.623 177 A CB -0.689 17.600 19.000 -1.184 0.000 0.818 177 A HN 0.220 nan 8.150 nan 0.000 0.443 178 V N -0.100 119.302 119.914 -0.852 0.000 2.261 178 V HA -0.259 3.862 4.120 0.000 0.000 0.246 178 V C 3.074 178.944 176.094 -0.373 0.000 1.047 178 V CA 2.064 63.986 62.300 -0.630 0.000 1.015 178 V CB -1.330 30.066 31.823 -0.711 0.000 0.642 178 V HN 0.612 nan 8.190 nan 0.000 0.446 179 A N -0.255 122.387 122.820 -0.296 0.000 1.933 179 A HA -0.269 4.051 4.320 0.000 0.000 0.218 179 A C 2.345 179.823 177.584 -0.177 0.000 1.175 179 A CA 2.211 54.139 52.037 -0.181 0.000 0.628 179 A CB -0.475 18.443 19.000 -0.136 0.000 0.814 179 A HN 0.568 nan 8.150 nan 0.000 0.444 180 K N -0.654 119.605 120.400 -0.235 0.000 2.228 180 K HA -0.033 4.287 4.320 0.000 0.000 0.202 180 K C -0.381 176.108 176.600 -0.186 0.000 1.051 180 K CA 0.866 57.035 56.287 -0.197 0.000 0.960 180 K CB 0.022 32.388 32.500 -0.224 0.000 0.743 180 K HN 0.378 nan 8.250 nan 0.000 0.458 181 N N 2.334 120.874 118.700 -0.268 0.000 2.904 181 N HA 0.259 4.999 4.740 0.000 0.000 0.257 181 N C -2.756 172.691 175.510 -0.105 0.000 1.363 181 N CA -1.233 51.709 53.050 -0.181 0.000 0.856 181 N CB 1.676 39.977 38.487 -0.310 0.000 1.166 181 N HN 0.114 nan 8.380 nan 0.000 0.499 182 P HA 0.296 nan 4.420 nan 0.000 0.274 182 P C -2.500 174.830 177.300 0.049 0.000 1.256 182 P CA -1.111 61.984 63.100 -0.009 0.000 0.795 182 P CB 0.006 31.699 31.700 -0.011 0.000 1.038 183 P HA 0.133 nan 4.420 nan 0.000 0.268 183 P C -0.777 176.575 177.300 0.085 0.000 1.204 183 P CA 0.444 63.613 63.100 0.114 0.000 0.768 183 P CB 0.180 31.945 31.700 0.109 0.000 0.842 184 L N 0.420 121.702 121.223 0.098 0.000 2.322 184 L HA 0.674 5.014 4.340 0.000 0.000 0.252 184 L C -1.303 175.568 176.870 0.000 0.000 1.055 184 L CA -1.335 53.511 54.840 0.011 0.000 0.849 184 L CB 1.348 43.368 42.059 -0.066 0.000 1.446 184 L HN 0.065 nan 8.230 nan 0.000 0.416 185 L N 0.638 121.806 121.223 -0.091 0.000 2.334 185 L HA 0.658 4.998 4.340 0.000 0.000 0.272 185 L C -0.695 176.041 176.870 -0.222 0.000 1.020 185 L CA -0.653 54.170 54.840 -0.028 0.000 0.812 185 L CB 1.430 43.509 42.059 0.034 0.000 1.264 185 L HN 0.564 nan 8.230 nan 0.000 0.439 186 H N 0.079 119.298 119.070 0.248 0.000 2.961 186 H HA 0.356 4.912 4.556 0.001 0.000 0.371 186 H C -2.542 172.957 175.328 0.284 0.000 1.190 186 H CA -1.995 54.193 56.048 0.234 0.000 1.138 186 H CB 2.385 32.263 29.762 0.193 0.000 1.816 186 H HN 0.256 nan 8.280 nan 0.000 0.551 187 P HA -0.015 nan 4.420 nan 0.000 0.268 187 P C 1.061 178.558 177.300 0.327 0.000 1.204 187 P CA -0.023 63.242 63.100 0.274 0.000 0.768 187 P CB 1.107 32.936 31.700 0.215 0.000 0.842 188 V N 2.962 123.001 119.914 0.209 0.000 2.427 188 V HA -0.092 4.028 4.120 0.000 0.000 0.248 188 V C 1.007 177.225 176.094 0.206 0.000 1.051 188 V CA 1.460 63.883 62.300 0.204 0.000 1.048 188 V CB -0.058 31.828 31.823 0.105 0.000 0.666 188 V HN 0.316 nan 8.190 nan 0.000 0.456 189 V N 1.150 121.124 119.914 0.099 0.000 2.409 189 V HA 0.421 4.541 4.120 0.000 0.000 0.291 189 V C 0.004 176.153 176.094 0.091 0.000 1.020 189 V CA -0.644 61.703 62.300 0.078 0.000 0.848 189 V CB 1.603 33.388 31.823 -0.063 0.000 0.990 189 V HN 0.362 nan 8.190 nan 0.000 0.430 190 R N 2.841 123.372 120.500 0.052 0.000 2.460 190 R HA 0.563 4.903 4.340 0.000 0.000 0.303 190 R C -0.566 175.608 176.300 -0.210 0.000 0.968 190 R CA -0.393 55.624 56.100 -0.138 0.000 0.889 190 R CB 1.512 31.536 30.300 -0.461 0.000 1.123 190 R HN 0.690 nan 8.270 nan 0.000 0.455 191 T N 4.069 118.409 114.554 -0.357 0.000 2.728 191 T HA 0.067 4.417 4.350 0.000 0.000 0.296 191 T C -0.254 174.132 174.700 -0.523 0.000 0.940 191 T CA -0.333 61.534 62.100 -0.387 0.000 1.013 191 T CB 0.194 68.836 68.868 -0.377 0.000 0.912 191 T HN 0.405 nan 8.240 nan 0.000 0.484 192 H N 5.283 124.156 119.070 -0.329 0.000 3.070 192 H HA 0.033 4.589 4.556 0.000 0.000 0.313 192 H C -1.808 173.399 175.328 -0.200 0.000 0.997 192 H CA -1.572 54.322 56.048 -0.257 0.000 1.438 192 H CB 1.146 30.823 29.762 -0.142 0.000 1.455 192 H HN 0.337 nan 8.280 nan 0.000 0.575 193 P HA -0.152 nan 4.420 nan 0.000 0.219 193 P C 1.150 178.635 177.300 0.307 0.000 1.146 193 P CA 0.848 64.078 63.100 0.216 0.000 0.808 193 P CB 0.548 32.329 31.700 0.135 0.000 0.779 194 V N -0.890 119.282 119.914 0.429 0.000 2.721 194 V HA -0.061 4.059 4.120 0.000 0.000 0.236 194 V C 2.347 178.449 176.094 0.014 0.000 1.116 194 V CA 1.681 64.089 62.300 0.179 0.000 1.148 194 V CB -1.239 30.671 31.823 0.146 0.000 0.886 194 V HN 0.131 nan 8.190 nan 0.000 0.490 195 S N 0.744 116.319 115.700 -0.207 0.000 2.453 195 S HA 0.116 4.586 4.470 0.000 0.000 0.231 195 S C 1.808 176.368 174.600 -0.067 0.000 1.005 195 S CA 1.088 59.173 58.200 -0.191 0.000 0.949 195 S CB 0.061 63.051 63.200 -0.349 0.000 0.774 195 S HN 1.380 nan 8.310 nan 0.000 0.510 196 G N 1.213 110.018 108.800 0.007 0.000 2.162 196 G HA2 -0.288 3.673 3.960 0.000 0.000 0.260 196 G HA3 -0.288 3.673 3.960 0.000 0.000 0.260 196 G C -0.028 174.854 174.900 -0.029 0.000 0.976 196 G CA 0.367 45.476 45.100 0.015 0.000 0.655 196 G HN 0.603 nan 8.290 nan 0.000 0.533 197 K N 0.718 121.098 120.400 -0.033 0.000 2.326 197 K HA 0.306 4.627 4.320 0.000 0.000 0.275 197 K C 0.482 177.013 176.600 -0.115 0.000 1.018 197 K CA -0.172 56.077 56.287 -0.064 0.000 0.962 197 K CB 0.453 32.922 32.500 -0.053 0.000 0.953 197 K HN 0.192 nan 8.250 nan 0.000 0.475 198 Q N 1.106 120.762 119.800 -0.240 0.000 2.261 198 Q HA 0.421 4.762 4.340 0.000 0.000 0.252 198 Q C -0.652 175.069 176.000 -0.464 0.000 0.915 198 Q CA -0.221 55.309 55.803 -0.455 0.000 0.915 198 Q CB 1.819 30.025 28.738 -0.887 0.000 1.204 198 Q HN 0.675 nan 8.270 nan 0.000 0.421 199 A N 2.858 125.518 122.820 -0.267 0.000 2.515 199 A HA 0.554 4.874 4.320 0.000 0.000 0.298 199 A C -0.741 176.907 177.584 0.108 0.000 1.059 199 A CA -0.752 51.259 52.037 -0.043 0.000 0.698 199 A CB 1.084 20.097 19.000 0.022 0.000 1.289 199 A HN 0.687 nan 8.150 nan 0.000 0.404 200 L N 1.187 122.537 121.223 0.212 0.000 2.490 200 L HA 0.159 4.499 4.340 0.000 0.000 0.274 200 L C -0.360 176.699 176.870 0.315 0.000 1.201 200 L CA 0.435 55.429 54.840 0.256 0.000 0.869 200 L CB 0.257 42.444 42.059 0.213 0.000 1.123 200 L HN 0.747 nan 8.230 nan 0.000 0.484 201 F N 4.994 125.022 119.950 0.131 0.000 2.577 201 F HA 0.378 4.905 4.527 0.000 0.000 0.342 201 F C -0.328 175.623 175.800 0.251 0.000 1.479 201 F CA -0.713 57.375 58.000 0.147 0.000 1.110 201 F CB 0.665 39.714 39.000 0.082 0.000 1.306 201 F HN 0.095 nan 8.300 nan 0.000 0.554 202 V N 0.495 120.460 119.914 0.086 0.000 3.040 202 V HA 0.794 4.914 4.120 0.000 0.000 0.312 202 V C -1.258 174.923 176.094 0.145 0.000 1.115 202 V CA -0.831 61.540 62.300 0.117 0.000 0.998 202 V CB 2.039 33.968 31.823 0.176 0.000 1.042 202 V HN 0.520 nan 8.190 nan 0.000 0.433 203 N N -0.801 118.010 118.700 0.186 0.000 2.367 203 N HA 0.334 5.075 4.740 0.000 0.000 0.278 203 N C 0.136 175.639 175.510 -0.012 0.000 1.117 203 N CA -0.337 52.796 53.050 0.138 0.000 0.867 203 N CB 2.103 40.664 38.487 0.123 0.000 1.649 203 N HN 0.813 nan 8.380 nan 0.000 0.479 204 E N 1.384 121.349 120.200 -0.393 0.000 2.204 204 E HA -0.090 4.260 4.350 0.000 0.000 0.195 204 E C 1.637 177.975 176.600 -0.436 0.000 0.990 204 E CA 1.505 57.356 56.400 -0.914 0.000 0.821 204 E CB -0.469 28.610 29.700 -1.034 0.000 0.750 204 E HN 0.808 nan 8.360 nan 0.000 0.477 205 G N -0.271 108.337 108.800 -0.320 0.000 2.440 205 G HA2 -0.229 3.731 3.960 0.000 0.000 0.218 205 G HA3 -0.229 3.731 3.960 0.000 0.000 0.218 205 G C 0.994 175.482 174.900 -0.687 0.000 1.154 205 G CA 0.974 45.736 45.100 -0.564 0.000 0.767 205 G HN 0.305 nan 8.290 nan 0.000 0.552 206 F N -0.253 119.736 119.950 0.064 0.000 2.747 206 F HA 0.283 4.810 4.527 0.000 0.000 0.305 206 F C 1.096 176.909 175.800 0.022 0.000 1.065 206 F CA -0.442 57.638 58.000 0.134 0.000 1.230 206 F CB -0.201 39.014 39.000 0.359 0.000 1.027 206 F HN -0.243 nan 8.300 nan 0.000 0.607 207 T N 1.391 115.975 114.554 0.051 0.000 2.817 207 T HA 0.148 4.498 4.350 0.000 0.000 0.295 207 T C 1.415 176.193 174.700 0.130 0.000 0.958 207 T CA 0.818 62.858 62.100 -0.100 0.000 1.157 207 T CB 0.940 69.801 68.868 -0.012 0.000 0.898 207 T HN 0.381 nan 8.240 nan 0.000 0.536 208 T N 1.493 116.102 114.554 0.091 0.000 3.033 208 T HA 0.197 4.548 4.350 0.000 0.000 0.248 208 T C 0.660 175.424 174.700 0.108 0.000 1.040 208 T CA -0.296 61.880 62.100 0.126 0.000 1.133 208 T CB 0.205 69.142 68.868 0.114 0.000 0.895 208 T HN 0.791 nan 8.240 nan 0.000 0.465 209 R N -0.409 120.133 120.500 0.070 0.000 2.765 209 R HA 0.538 4.878 4.340 0.000 0.000 0.277 209 R C -2.042 174.278 176.300 0.033 0.000 1.028 209 R CA -1.017 55.109 56.100 0.042 0.000 0.860 209 R CB 0.353 30.681 30.300 0.047 0.000 1.270 209 R HN 0.142 nan 8.270 nan 0.000 0.484 210 I N 2.953 123.532 120.570 0.014 0.000 2.315 210 I HA 0.144 4.314 4.170 0.000 0.000 0.291 210 I C 1.547 177.678 176.117 0.023 0.000 1.006 210 I CA -0.782 60.531 61.300 0.020 0.000 1.265 210 I CB 2.020 40.017 38.000 -0.004 0.000 1.387 210 I HN 0.663 nan 8.210 nan 0.000 0.475 211 V N 1.189 121.126 119.914 0.037 0.000 3.306 211 V HA 0.013 4.133 4.120 0.000 0.000 0.264 211 V C 0.932 177.040 176.094 0.022 0.000 1.149 211 V CA 0.897 63.217 62.300 0.033 0.000 1.143 211 V CB -0.365 31.485 31.823 0.044 0.000 0.767 211 V HN 0.676 nan 8.190 nan 0.000 0.476 212 D N 1.535 121.945 120.400 0.017 0.000 2.319 212 D HA 0.227 4.867 4.640 0.000 0.000 0.230 212 D C 0.659 176.955 176.300 -0.007 0.000 1.094 212 D CA 0.913 54.917 54.000 0.007 0.000 0.856 212 D CB 1.017 41.822 40.800 0.007 0.000 0.915 212 D HN 0.657 nan 8.370 nan 0.000 0.517 213 V N -2.771 117.138 119.914 -0.009 0.000 3.156 213 V HA 0.582 4.702 4.120 0.000 0.000 0.310 213 V C 0.284 176.372 176.094 -0.010 0.000 1.234 213 V CA -1.130 61.158 62.300 -0.018 0.000 1.065 213 V CB 1.406 33.209 31.823 -0.034 0.000 1.088 213 V HN 0.015 nan 8.190 nan 0.000 0.451 214 S N -0.975 114.718 115.700 -0.012 0.000 2.608 214 S HA 0.240 4.710 4.470 0.000 0.000 0.261 214 S C 0.942 175.541 174.600 -0.002 0.000 1.314 214 S CA 0.835 59.032 58.200 -0.005 0.000 0.992 214 S CB 0.879 64.075 63.200 -0.006 0.000 0.935 214 S HN 1.029 nan 8.310 nan 0.000 0.564 215 E N 0.883 121.086 120.200 0.005 0.000 2.058 215 E HA -0.171 4.179 4.350 0.000 0.000 0.194 215 E C 1.671 178.275 176.600 0.007 0.000 0.997 215 E CA 1.226 57.632 56.400 0.010 0.000 0.801 215 E CB -0.051 29.657 29.700 0.015 0.000 0.746 215 E HN 0.562 nan 8.360 nan 0.000 0.450 216 K N 0.467 120.870 120.400 0.005 0.000 2.097 216 K HA -0.139 4.181 4.320 0.000 0.000 0.205 216 K C 1.996 178.594 176.600 -0.003 0.000 1.050 216 K CA 1.219 57.508 56.287 0.004 0.000 0.938 216 K CB -0.115 32.387 32.500 0.004 0.000 0.718 216 K HN 0.312 nan 8.250 nan 0.000 0.442 217 E N 0.439 120.632 120.200 -0.011 0.000 2.106 217 E HA -0.126 4.224 4.350 0.000 0.000 0.192 217 E C 2.072 178.658 176.600 -0.025 0.000 0.984 217 E CA 1.053 57.440 56.400 -0.022 0.000 0.806 217 E CB -0.053 29.627 29.700 -0.033 0.000 0.750 217 E HN 0.137 nan 8.360 nan 0.000 0.458 218 S N 0.823 116.511 115.700 -0.020 0.000 2.356 218 S HA -0.203 4.267 4.470 0.000 0.000 0.223 218 S C 1.813 176.392 174.600 -0.035 0.000 1.032 218 S CA 1.313 59.498 58.200 -0.026 0.000 1.005 218 S CB -0.114 63.080 63.200 -0.011 0.000 0.867 218 S HN 0.222 nan 8.310 nan 0.000 0.449 219 E N 0.855 121.047 120.200 -0.014 0.000 2.153 219 E HA -0.075 4.275 4.350 0.000 0.000 0.194 219 E C 2.348 178.944 176.600 -0.007 0.000 0.988 219 E CA 1.018 57.413 56.400 -0.008 0.000 0.811 219 E CB -0.296 29.414 29.700 0.017 0.000 0.746 219 E HN 0.650 nan 8.360 nan 0.000 0.466 220 A N 1.192 124.015 122.820 0.004 0.000 1.897 220 A HA -0.090 4.230 4.320 0.000 0.000 0.215 220 A C 2.181 179.799 177.584 0.057 0.000 1.181 220 A CA 0.780 52.835 52.037 0.029 0.000 0.620 220 A CB -0.444 18.568 19.000 0.021 0.000 0.821 220 A HN 0.105 nan 8.150 nan 0.000 0.443 221 L N -0.628 120.609 121.223 0.024 0.000 2.027 221 L HA -0.132 4.208 4.340 0.000 0.000 0.206 221 L C 2.536 179.413 176.870 0.012 0.000 1.074 221 L CA 1.030 55.910 54.840 0.068 0.000 0.745 221 L CB -0.509 41.547 42.059 -0.005 0.000 0.898 221 L HN 0.366 nan 8.230 nan 0.000 0.433 222 L N -0.473 120.641 121.223 -0.182 0.000 2.141 222 L HA -0.165 4.175 4.340 0.000 0.000 0.209 222 L C 3.093 179.633 176.870 -0.549 0.000 1.094 222 L CA 1.164 55.652 54.840 -0.587 0.000 0.763 222 L CB -0.906 40.720 42.059 -0.722 0.000 0.908 222 L HN 0.359 nan 8.230 nan 0.000 0.437 223 S N 0.382 115.984 115.700 -0.165 0.000 2.370 223 S HA -0.283 4.187 4.470 0.000 0.000 0.226 223 S C 1.930 176.572 174.600 0.071 0.000 1.033 223 S CA 1.801 60.006 58.200 0.008 0.000 1.011 223 S CB -0.606 nan 63.200 nan 0.000 0.852 223 S HN 0.330 nan 8.310 nan 0.000 0.457 224 F N 1.887 121.818 119.950 -0.032 0.000 2.084 224 F HA 0.028 4.555 4.527 0.000 0.000 0.296 224 F C 1.916 177.738 175.800 0.038 0.000 1.111 224 F CA 1.164 59.168 58.000 0.007 0.000 1.224 224 F CB -0.531 38.481 39.000 0.020 0.000 0.991 224 F HN 0.201 nan 8.300 nan 0.000 0.471 225 L N -0.790 120.305 121.223 -0.212 0.000 2.042 225 L HA -0.246 4.094 4.340 0.000 0.000 0.210 225 L C 2.479 179.319 176.870 -0.050 0.000 1.076 225 L CA 1.063 55.764 54.840 -0.233 0.000 0.749 225 L CB -0.923 41.082 42.059 -0.089 0.000 0.893 225 L HN 0.115 nan 8.230 nan 0.000 0.432 226 F N 0.033 119.943 119.950 -0.067 0.000 2.365 226 F HA -0.104 4.423 4.527 0.000 0.000 0.300 226 F C 2.371 178.102 175.800 -0.115 0.000 1.090 226 F CA 0.694 58.660 58.000 -0.056 0.000 1.408 226 F CB -1.092 37.914 39.000 0.010 0.000 1.060 226 F HN 0.039 nan 8.300 nan 0.000 0.534 227 A N -1.318 121.519 122.820 0.028 0.000 1.924 227 A HA -0.070 4.250 4.320 0.000 0.000 0.211 227 A C 1.982 179.472 177.584 -0.157 0.000 1.198 227 A CA 0.851 52.855 52.037 -0.055 0.000 0.657 227 A CB -0.957 18.033 19.000 -0.018 0.000 0.852 227 A HN 0.355 nan 8.150 nan 0.000 0.454 228 H N 1.517 120.345 119.070 -0.404 0.000 2.319 228 H HA -0.192 4.365 4.556 0.000 0.000 0.297 228 H C 1.683 176.955 175.328 -0.093 0.000 1.097 228 H CA 2.343 58.156 56.048 -0.391 0.000 1.285 228 H CB -0.421 28.860 29.762 -0.801 0.000 1.368 228 H HN 0.517 nan 8.280 nan 0.000 0.495 229 I N -0.523 119.935 120.570 -0.187 0.000 2.916 229 I HA -0.073 4.097 4.170 0.000 0.000 0.267 229 I C 1.955 177.818 176.117 -0.424 0.000 1.263 229 I CA 1.635 62.806 61.300 -0.215 0.000 1.471 229 I CB -1.002 36.870 38.000 -0.213 0.000 1.089 229 I HN 0.382 nan 8.210 nan 0.000 0.468 230 T N -2.207 112.056 114.554 -0.484 0.000 3.129 230 T HA 0.073 4.423 4.350 0.000 0.000 0.251 230 T C 0.877 175.349 174.700 -0.380 0.000 1.117 230 T CA -0.346 61.421 62.100 -0.554 0.000 1.034 230 T CB -0.439 68.211 68.868 -0.363 0.000 0.968 230 T HN 0.433 nan 8.240 nan 0.000 0.526 231 K N 2.214 122.343 120.400 -0.452 0.000 2.484 231 K HA 0.082 4.402 4.320 0.000 0.000 0.280 231 K C -1.838 174.466 176.600 -0.494 0.000 1.013 231 K CA -1.426 54.501 56.287 -0.599 0.000 1.029 231 K CB 0.705 32.496 32.500 -1.182 0.000 0.902 231 K HN -0.038 nan 8.250 nan 0.000 0.481 232 P HA -0.219 nan 4.420 nan 0.000 0.216 232 P C 0.269 177.499 177.300 -0.117 0.000 1.150 232 P CA 1.253 64.255 63.100 -0.163 0.000 0.843 232 P CB 0.152 31.784 31.700 -0.114 0.000 0.787 233 E N -1.422 118.661 120.200 -0.194 0.000 2.478 233 E HA -0.080 4.270 4.350 0.000 0.000 0.198 233 E C 0.873 177.646 176.600 0.288 0.000 1.046 233 E CA 0.843 57.260 56.400 0.028 0.000 0.870 233 E CB -0.799 28.964 29.700 0.106 0.000 0.818 233 E HN 0.307 nan 8.360 nan 0.000 0.527 234 F N 1.409 121.402 119.950 0.071 0.000 2.765 234 F HA 0.276 4.803 4.527 0.000 0.000 0.302 234 F C 0.949 176.806 175.800 0.095 0.000 1.111 234 F CA -0.243 57.790 58.000 0.056 0.000 1.359 234 F CB -0.206 38.726 39.000 -0.113 0.000 1.097 234 F HN -0.084 nan 8.300 nan 0.000 0.577 235 Q N -0.792 119.161 119.800 0.255 0.000 2.418 235 Q HA 0.693 5.033 4.340 0.000 0.000 0.276 235 Q C -1.238 174.914 176.000 0.253 0.000 1.081 235 Q CA -0.999 54.957 55.803 0.255 0.000 0.864 235 Q CB 3.302 32.165 28.738 0.207 0.000 1.384 235 Q HN -0.100 nan 8.270 nan 0.000 0.467 236 V N 0.388 120.493 119.914 0.318 0.000 2.808 236 V HA 0.572 4.692 4.120 0.000 0.000 0.308 236 V C -1.747 174.555 176.094 0.347 0.000 1.099 236 V CA -0.554 61.925 62.300 0.298 0.000 0.920 236 V CB 2.059 34.084 31.823 0.336 0.000 1.014 236 V HN 0.711 nan 8.190 nan 0.000 0.425 237 R N 6.222 126.854 120.500 0.220 0.000 2.494 237 R HA 0.455 4.795 4.340 0.000 0.000 0.305 237 R C -1.580 174.767 176.300 0.077 0.000 0.959 237 R CA -0.634 55.568 56.100 0.170 0.000 0.864 237 R CB 1.361 31.705 30.300 0.073 0.000 1.159 237 R HN 0.816 nan 8.270 nan 0.000 0.446 238 W N 6.368 127.532 121.300 -0.227 0.000 2.532 238 W HA 0.369 5.029 4.660 0.000 0.000 0.321 238 W C -1.028 175.149 176.519 -0.570 0.000 1.037 238 W CA -1.069 55.916 57.345 -0.600 0.000 1.220 238 W CB 1.487 30.304 29.460 -1.071 0.000 1.361 238 W HN 0.510 nan 8.180 nan 0.000 0.468 239 R N 5.704 125.550 120.500 -1.089 0.000 2.204 239 R HA 0.175 4.515 4.340 0.000 0.000 0.341 239 R C -0.504 175.294 176.300 -0.838 0.000 1.035 239 R CA -0.433 55.241 56.100 -0.710 0.000 0.887 239 R CB 0.299 30.302 30.300 -0.494 0.000 1.114 239 R HN 0.395 nan 8.270 nan 0.000 0.473 240 W N 2.883 124.026 121.300 -0.260 0.000 2.187 240 W HA 0.021 4.681 4.660 0.000 0.000 0.348 240 W C 0.373 176.848 176.519 -0.072 0.000 1.282 240 W CA 0.263 57.580 57.345 -0.047 0.000 1.271 240 W CB 0.415 29.929 29.460 0.090 0.000 1.170 240 W HN 0.326 nan 8.180 nan 0.000 0.583 241 Q N 1.618 121.618 119.800 0.334 0.000 2.340 241 Q HA 0.237 4.577 4.340 0.000 0.000 0.276 241 Q C -2.507 173.623 176.000 0.218 0.000 1.048 241 Q CA -2.419 53.491 55.803 0.179 0.000 0.832 241 Q CB 2.155 30.951 28.738 0.095 0.000 1.373 241 Q HN -0.007 nan 8.270 nan 0.000 0.409 242 P HA -0.134 nan 4.420 nan 0.000 0.261 242 P C -0.539 176.835 177.300 0.123 0.000 1.165 242 P CA 0.842 63.999 63.100 0.095 0.000 0.759 242 P CB 0.264 31.994 31.700 0.050 0.000 0.772 243 N N -0.496 118.273 118.700 0.116 0.000 2.829 243 N HA -0.145 4.595 4.740 0.000 0.000 0.250 243 N C -0.311 175.317 175.510 0.198 0.000 1.090 243 N CA 0.945 54.070 53.050 0.125 0.000 0.781 243 N CB -1.548 36.995 38.487 0.094 0.000 1.124 243 N HN 0.476 nan 8.380 nan 0.000 0.559 244 D N 0.543 121.131 120.400 0.314 0.000 2.360 244 D HA 0.360 5.001 4.640 0.000 0.000 0.242 244 D C 0.754 177.283 176.300 0.382 0.000 1.184 244 D CA 0.255 54.517 54.000 0.436 0.000 0.930 244 D CB 0.818 42.088 40.800 0.783 0.000 1.161 244 D HN 0.031 nan 8.370 nan 0.000 0.447 245 I N 0.937 121.692 120.570 0.309 0.000 2.512 245 I HA 0.379 4.550 4.170 0.000 0.000 0.287 245 I C -0.585 175.605 176.117 0.121 0.000 1.069 245 I CA -0.687 60.741 61.300 0.212 0.000 1.056 245 I CB 1.265 39.329 38.000 0.107 0.000 1.229 245 I HN 0.261 nan 8.210 nan 0.000 0.429 246 A N 8.038 130.969 122.820 0.186 0.000 2.318 246 A HA 0.887 5.207 4.320 0.000 0.000 0.317 246 A C -0.736 176.798 177.584 -0.084 0.000 1.159 246 A CA -0.456 51.552 52.037 -0.049 0.000 0.799 246 A CB 1.082 20.282 19.000 0.333 0.000 1.194 246 A HN 0.598 nan 8.150 nan 0.000 0.479 247 I N 2.408 122.773 120.570 -0.341 0.000 2.466 247 I HA 0.540 4.710 4.170 0.000 0.000 0.289 247 I C -0.936 174.987 176.117 -0.324 0.000 1.026 247 I CA -0.352 60.726 61.300 -0.370 0.000 1.078 247 I CB 1.644 39.412 38.000 -0.388 0.000 1.249 247 I HN 0.944 nan 8.210 nan 0.000 0.429 248 W N 5.342 126.419 121.300 -0.372 0.000 3.033 248 W HA 0.523 5.184 4.660 0.000 0.000 0.336 248 W C -1.237 175.199 176.519 -0.139 0.000 1.173 248 W CA -0.942 56.214 57.345 -0.314 0.000 1.185 248 W CB 0.554 29.820 29.460 -0.325 0.000 1.425 248 W HN 0.267 nan 8.180 nan 0.000 0.536 249 D N 2.176 122.669 120.400 0.155 0.000 2.365 249 D HA 0.023 4.663 4.640 0.000 0.000 0.237 249 D C 0.236 176.730 176.300 0.325 0.000 1.190 249 D CA 0.174 54.255 54.000 0.135 0.000 0.867 249 D CB 0.618 41.502 40.800 0.141 0.000 1.050 249 D HN 0.639 nan 8.370 nan 0.000 0.491 250 N N 2.890 121.757 118.700 0.279 0.000 2.515 250 N HA 0.002 4.742 4.740 0.000 0.000 0.191 250 N C 1.157 176.853 175.510 0.310 0.000 1.182 250 N CA 0.370 53.675 53.050 0.425 0.000 0.879 250 N CB 0.190 38.884 38.487 0.345 0.000 0.984 250 N HN 0.312 nan 8.380 nan 0.000 0.453 251 R N -1.057 119.532 120.500 0.149 0.000 2.254 251 R HA 0.121 4.461 4.340 0.000 0.000 0.195 251 R C 0.733 177.066 176.300 0.055 0.000 0.957 251 R CA 0.850 56.936 56.100 -0.024 0.000 1.024 251 R CB 0.588 30.673 30.300 -0.358 0.000 0.952 251 R HN 0.210 nan 8.270 nan 0.000 0.484 252 V N -2.692 117.329 119.914 0.179 0.000 3.172 252 V HA 0.306 4.426 4.120 0.000 0.000 0.343 252 V C -0.283 175.958 176.094 0.245 0.000 1.429 252 V CA -0.305 62.116 62.300 0.202 0.000 1.149 252 V CB 0.340 32.255 31.823 0.154 0.000 1.106 252 V HN 0.148 nan 8.190 nan 0.000 0.526 253 T N -2.541 112.200 114.554 0.313 0.000 2.841 253 T HA 0.770 5.120 4.350 0.000 0.000 0.296 253 T C -1.046 173.846 174.700 0.320 0.000 1.166 253 T CA -0.548 61.742 62.100 0.317 0.000 1.007 253 T CB 2.872 71.974 68.868 0.391 0.000 1.253 253 T HN 0.404 nan 8.240 nan 0.000 0.511 254 Q N 0.236 120.209 119.800 0.288 0.000 2.456 254 Q HA 0.536 4.877 4.340 0.000 0.000 0.283 254 Q C -1.112 174.989 176.000 0.168 0.000 1.084 254 Q CA -1.142 54.782 55.803 0.203 0.000 0.801 254 Q CB 2.345 31.223 28.738 0.234 0.000 1.434 254 Q HN 0.933 nan 8.270 nan 0.000 0.419 255 H N -0.894 117.985 119.070 -0.318 0.000 2.977 255 H HA 0.561 5.118 4.556 0.000 0.000 0.350 255 H C -1.878 173.038 175.328 -0.688 0.000 1.238 255 H CA -0.804 54.827 56.048 -0.695 0.000 1.124 255 H CB 1.647 30.446 29.762 -1.605 0.000 1.866 255 H HN 0.722 nan 8.280 nan 0.000 0.550 256 Y N 0.696 120.449 120.300 -0.912 0.000 2.396 256 Y HA 0.581 5.132 4.550 0.000 0.000 0.332 256 Y C -1.665 173.914 175.900 -0.535 0.000 1.034 256 Y CA -0.626 56.916 58.100 -0.929 0.000 1.057 256 Y CB 1.837 39.181 38.460 -1.859 0.000 1.220 256 Y HN 1.008 nan 8.280 nan 0.000 0.440 257 A N 5.280 127.924 122.820 -0.292 0.000 2.273 257 A HA 0.483 4.804 4.320 0.000 0.000 0.315 257 A C -0.807 176.746 177.584 -0.053 0.000 1.256 257 A CA -0.869 51.135 52.037 -0.055 0.000 0.851 257 A CB 0.086 19.083 19.000 -0.004 0.000 1.172 257 A HN 0.776 nan 8.150 nan 0.000 0.508 258 N N 1.429 120.223 118.700 0.156 0.000 2.357 258 N HA 0.245 4.985 4.740 0.000 0.000 0.257 258 N C 0.145 175.712 175.510 0.095 0.000 1.250 258 N CA 0.803 53.954 53.050 0.168 0.000 0.862 258 N CB 0.899 39.501 38.487 0.193 0.000 1.066 258 N HN 0.708 nan 8.380 nan 0.000 0.468 259 A N 2.082 124.872 122.820 -0.051 0.000 2.969 259 A HA 0.247 4.567 4.320 0.000 0.000 0.328 259 A C -0.279 177.161 177.584 -0.239 0.000 1.355 259 A CA -0.632 51.257 52.037 -0.246 0.000 1.018 259 A CB -0.266 18.577 19.000 -0.261 0.000 1.159 259 A HN 0.626 nan 8.150 nan 0.000 0.505 260 D N -0.944 119.345 120.400 -0.185 0.000 2.692 260 D HA 0.068 4.709 4.640 0.000 0.000 0.290 260 D C -0.063 176.233 176.300 -0.007 0.000 1.455 260 D CA -0.009 53.944 54.000 -0.078 0.000 0.796 260 D CB -0.936 39.882 40.800 0.029 0.000 1.131 260 D HN 0.540 nan 8.370 nan 0.000 0.467 261 Y N -1.652 118.646 120.300 -0.003 0.000 2.448 261 Y HA 0.445 4.995 4.550 0.000 0.000 0.257 261 Y C 0.433 176.333 175.900 -0.000 0.000 1.089 261 Y CA -0.995 57.106 58.100 0.002 0.000 1.245 261 Y CB 0.034 38.498 38.460 0.007 0.000 1.282 261 Y HN -0.204 nan 8.280 nan 0.000 0.529 262 L N 3.250 124.357 121.223 -0.193 0.000 2.506 262 L HA 0.082 4.423 4.340 0.000 0.000 0.281 262 L C -1.285 175.586 176.870 0.002 0.000 1.228 262 L CA -1.044 53.763 54.840 -0.055 0.000 0.850 262 L CB 0.473 42.444 42.059 -0.147 0.000 1.110 262 L HN 0.065 nan 8.230 nan 0.000 0.496 263 P HA -0.005 nan 4.420 nan 0.000 0.245 263 P C -0.127 177.242 177.300 0.115 0.000 1.212 263 P CA 0.326 63.462 63.100 0.060 0.000 0.774 263 P CB 0.230 31.955 31.700 0.041 0.000 0.999 264 Q N 0.452 120.340 119.800 0.147 0.000 2.428 264 Q HA 0.042 4.382 4.340 0.000 0.000 0.276 264 Q C 0.454 176.582 176.000 0.214 0.000 1.059 264 Q CA 0.411 56.306 55.803 0.154 0.000 0.923 264 Q CB 0.682 29.507 28.738 0.144 0.000 1.283 264 Q HN 0.140 nan 8.270 nan 0.000 0.447 265 R N 1.242 121.810 120.500 0.114 0.000 2.500 265 R HA 0.436 4.776 4.340 0.000 0.000 0.277 265 R C -0.729 175.561 176.300 -0.017 0.000 1.026 265 R CA -0.404 55.761 56.100 0.108 0.000 1.058 265 R CB 0.945 31.274 30.300 0.049 0.000 1.078 265 R HN 0.556 nan 8.270 nan 0.000 0.509 266 R N 4.172 124.658 120.500 -0.024 0.000 2.533 266 R HA 0.398 4.738 4.340 0.000 0.000 0.288 266 R C -1.490 174.753 176.300 -0.094 0.000 1.039 266 R CA -0.462 55.523 56.100 -0.191 0.000 0.909 266 R CB 1.186 31.179 30.300 -0.512 0.000 1.195 266 R HN 0.551 nan 8.270 nan 0.000 0.438 267 I N 5.619 126.113 120.570 -0.125 0.000 2.447 267 I HA 0.428 4.598 4.170 0.000 0.000 0.287 267 I C -0.701 175.317 176.117 -0.165 0.000 1.023 267 I CA -0.874 60.373 61.300 -0.088 0.000 1.083 267 I CB 1.875 39.841 38.000 -0.057 0.000 1.245 267 I HN 0.425 nan 8.210 nan 0.000 0.434 268 M N 5.172 124.708 119.600 -0.105 0.000 2.464 268 M HA 0.468 4.948 4.480 0.000 0.000 0.308 268 M C -0.811 175.548 176.300 0.099 0.000 1.127 268 M CA -0.503 54.726 55.300 -0.118 0.000 0.913 268 M CB 1.718 34.218 32.600 -0.166 0.000 1.689 268 M HN 0.498 nan 8.290 nan 0.000 0.445 269 H N 1.012 120.068 119.070 -0.023 0.000 2.466 269 H HA 0.607 5.164 4.556 0.000 0.000 0.338 269 H C -0.662 174.686 175.328 0.034 0.000 1.091 269 H CA -0.780 55.276 56.048 0.014 0.000 1.207 269 H CB 2.649 32.429 29.762 0.029 0.000 1.466 269 H HN 0.473 nan 8.280 nan 0.000 0.493 270 R N 2.037 122.630 120.500 0.155 0.000 2.621 270 R HA 0.640 4.980 4.340 0.000 0.000 0.292 270 R C -1.605 174.748 176.300 0.088 0.000 0.969 270 R CA -0.820 55.352 56.100 0.119 0.000 0.887 270 R CB 1.630 32.018 30.300 0.148 0.000 1.180 270 R HN 0.682 nan 8.270 nan 0.000 0.450 271 A N 2.571 125.411 122.820 0.034 0.000 2.288 271 A HA 0.506 4.826 4.320 0.000 0.000 0.320 271 A C -0.828 176.742 177.584 -0.024 0.000 1.217 271 A CA -0.480 51.569 52.037 0.019 0.000 0.840 271 A CB 1.505 20.506 19.000 0.001 0.000 1.179 271 A HN 0.653 nan 8.150 nan 0.000 0.504 272 T N 3.308 117.891 114.554 0.048 0.000 2.779 272 T HA 0.509 4.859 4.350 0.000 0.000 0.280 272 T C -0.186 174.539 174.700 0.042 0.000 0.987 272 T CA 0.049 62.175 62.100 0.043 0.000 0.966 272 T CB 0.499 69.481 68.868 0.189 0.000 0.933 272 T HN 0.451 nan 8.240 nan 0.000 0.442 273 I N 3.974 124.525 120.570 -0.031 0.000 2.315 273 I HA 0.233 4.403 4.170 0.000 0.000 0.291 273 I C 0.128 176.256 176.117 0.019 0.000 1.006 273 I CA -1.019 60.285 61.300 0.007 0.000 1.265 273 I CB 0.823 38.812 38.000 -0.019 0.000 1.387 273 I HN 0.242 nan 8.210 nan 0.000 0.475 274 L N 5.136 126.390 121.223 0.052 0.000 2.506 274 L HA 0.245 4.585 4.340 0.000 0.000 0.281 274 L C 0.831 177.715 176.870 0.023 0.000 1.228 274 L CA 0.730 55.591 54.840 0.035 0.000 0.850 274 L CB 0.213 42.305 42.059 0.055 0.000 1.110 274 L HN 0.779 nan 8.230 nan 0.000 0.496 275 G N 1.636 110.434 108.800 -0.003 0.000 3.042 275 G HA2 0.588 4.548 3.960 0.000 0.000 0.278 275 G HA3 0.588 4.548 3.960 0.000 0.000 0.278 275 G C -0.958 173.941 174.900 -0.001 0.000 1.371 275 G CA -0.474 44.624 45.100 -0.004 0.000 1.009 275 G HN 0.611 nan 8.290 nan 0.000 0.523 276 D N -1.004 119.398 120.400 0.004 0.000 2.539 276 D HA 0.346 4.987 4.640 0.000 0.000 0.280 276 D C 0.072 176.388 176.300 0.025 0.000 1.208 276 D CA -0.812 53.205 54.000 0.028 0.000 1.088 276 D CB 0.642 41.481 40.800 0.064 0.000 1.149 276 D HN 0.393 nan 8.370 nan 0.000 0.596 277 K N 0.082 120.525 120.400 0.071 0.000 2.383 277 K HA 0.216 4.536 4.320 0.000 0.000 0.286 277 K C -2.337 174.336 176.600 0.123 0.000 1.051 277 K CA -1.411 54.935 56.287 0.098 0.000 0.974 277 K CB 0.161 32.726 32.500 0.108 0.000 0.968 277 K HN 0.166 nan 8.250 nan 0.000 0.475 278 P HA 0.024 nan 4.420 nan 0.000 0.267 278 P C -1.167 176.161 177.300 0.048 0.000 1.205 278 P CA 0.110 63.110 63.100 -0.168 0.000 0.765 278 P CB 0.240 31.744 31.700 -0.327 0.000 0.828 279 F N 1.768 121.674 119.950 -0.074 0.000 2.643 279 F HA 0.693 5.220 4.527 0.000 0.000 0.314 279 F C -1.900 173.932 175.800 0.053 0.000 1.096 279 F CA -1.611 56.395 58.000 0.010 0.000 0.953 279 F CB 1.136 40.129 39.000 -0.011 0.000 1.345 279 F HN 0.192 nan 8.300 nan 0.000 0.468 280 Y N 2.239 122.674 120.300 0.225 0.000 2.376 280 Y HA 0.693 5.243 4.550 0.000 0.000 0.340 280 Y C -1.071 174.983 175.900 0.257 0.000 0.965 280 Y CA -1.294 56.879 58.100 0.121 0.000 1.078 280 Y CB 1.462 39.969 38.460 0.077 0.000 1.193 280 Y HN 0.939 nan 8.280 nan 0.000 0.452 281 R N 5.131 125.244 120.500 -0.645 0.000 2.502 281 R HA 0.773 5.113 4.340 0.000 0.000 0.298 281 R C -0.949 174.943 176.300 -0.680 0.000 1.018 281 R CA -0.529 55.290 56.100 -0.469 0.000 0.899 281 R CB 1.150 31.442 30.300 -0.014 0.000 1.181 281 R HN 0.905 nan 8.270 nan 0.000 0.444 282 A N 0.000 122.490 122.820 -0.551 0.000 2.254 282 A HA 0.000 4.320 4.320 0.000 0.000 0.244 282 A CA 0.000 51.892 52.037 -0.242 0.000 0.836 282 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 282 A HN 0.000 nan 8.150 nan 0.000 0.486