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 1gy9_1_A 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 0.000 176.311 176.300 0.019 0.000 0.893 4 R CA 0.000 56.109 56.100 0.015 0.000 0.921 4 R CB 0.000 30.307 30.300 0.011 0.000 0.687 5 L N 2.946 124.182 121.223 0.022 0.000 2.483 5 L HA 0.170 4.510 4.340 0.001 0.000 0.276 5 L C 0.537 177.419 176.870 0.019 0.000 1.213 5 L CA 0.250 55.104 54.840 0.024 0.000 0.843 5 L CB 0.923 42.998 42.059 0.026 0.000 1.107 5 L HN 0.681 nan 8.230 nan 0.000 0.487 6 S N 3.423 119.135 115.700 0.019 0.000 2.438 6 S HA 0.648 5.119 4.470 0.001 0.000 0.293 6 S C -0.520 174.084 174.600 0.006 0.000 1.141 6 S CA -0.778 57.431 58.200 0.015 0.000 1.080 6 S CB 0.927 64.137 63.200 0.018 0.000 0.978 6 S HN 0.417 nan 8.310 nan 0.000 0.479 7 I N 2.976 123.544 120.570 -0.002 0.000 2.389 7 I HA 0.314 4.485 4.170 0.001 0.000 0.288 7 I C -0.413 175.671 176.117 -0.054 0.000 0.999 7 I CA -0.415 60.865 61.300 -0.033 0.000 1.129 7 I CB 2.127 40.117 38.000 -0.015 0.000 1.288 7 I HN 0.578 nan 8.210 nan 0.000 0.444 8 T N 7.133 121.642 114.554 -0.074 0.000 2.809 8 T HA 0.360 4.711 4.350 0.001 0.000 0.296 8 T C -2.528 172.099 174.700 -0.122 0.000 1.015 8 T CA -1.410 60.651 62.100 -0.065 0.000 0.954 8 T CB 1.403 70.263 68.868 -0.013 0.000 0.950 8 T HN 0.215 nan 8.240 nan 0.000 0.450 9 P HA 0.212 nan 4.420 nan 0.000 0.269 9 P C 0.252 177.514 177.300 -0.063 0.000 1.209 9 P CA -0.180 62.808 63.100 -0.187 0.000 0.776 9 P CB 0.714 32.371 31.700 -0.071 0.000 0.876 10 L N 0.677 121.888 121.223 -0.021 0.000 2.693 10 L HA 0.435 4.776 4.340 0.001 0.000 0.235 10 L C 1.129 178.012 176.870 0.022 0.000 1.127 10 L CA 0.167 55.025 54.840 0.030 0.000 0.914 10 L CB 0.066 42.184 42.059 0.099 0.000 1.193 10 L HN 0.537 nan 8.230 nan 0.000 0.502 11 G N -0.920 107.888 108.800 0.013 0.000 2.506 11 G HA2 0.307 4.267 3.960 0.001 0.000 0.292 11 G HA3 0.307 4.267 3.960 0.001 0.000 0.292 11 G C -2.513 172.353 174.900 -0.057 0.000 1.425 11 G CA -0.331 44.747 45.100 -0.036 0.000 0.788 11 G HN -0.336 nan 8.290 nan 0.000 0.490 12 P HA 0.014 nan 4.420 nan 0.000 0.217 12 P C 0.036 177.331 177.300 -0.007 0.000 1.151 12 P CA 1.197 64.161 63.100 -0.228 0.000 0.828 12 P CB 0.108 31.510 31.700 -0.498 0.000 0.788 13 Y N -1.034 119.330 120.300 0.107 0.000 2.771 13 Y HA 0.373 4.924 4.550 0.001 0.000 0.359 13 Y C 1.440 177.417 175.900 0.128 0.000 1.247 13 Y CA -3.256 54.907 58.100 0.105 0.000 1.324 13 Y CB -1.227 37.307 38.460 0.123 0.000 1.539 13 Y HN -0.317 nan 8.280 nan 0.000 0.698 14 I N 1.251 122.002 120.570 0.302 0.000 2.907 14 I HA -0.073 4.098 4.170 0.001 0.000 0.201 14 I C 0.456 176.687 176.117 0.190 0.000 0.920 14 I CA 2.152 63.589 61.300 0.228 0.000 2.606 14 I CB -0.588 37.559 38.000 0.246 0.000 0.713 14 I HN 0.850 nan 8.210 nan 0.000 0.360 15 G N 3.861 112.747 108.800 0.143 0.000 2.719 15 G HA2 0.467 4.427 3.960 0.001 0.000 0.686 15 G HA3 0.467 4.427 3.960 0.001 0.000 0.686 15 G C -0.887 174.009 174.900 -0.007 0.000 1.201 15 G CA -0.479 44.682 45.100 0.102 0.000 0.768 15 G HN 1.920 nan 8.290 nan 0.000 0.629 16 A N 1.235 124.012 122.820 -0.072 0.000 2.599 16 A HA 0.857 5.178 4.320 0.001 0.000 0.294 16 A C -0.582 176.973 177.584 -0.048 0.000 1.055 16 A CA 0.404 52.334 52.037 -0.177 0.000 0.683 16 A CB 1.712 20.364 19.000 -0.579 0.000 1.278 16 A HN 1.514 nan 8.150 nan 0.000 0.412 17 Q N 0.659 120.460 119.800 0.002 0.000 2.309 17 Q HA 0.834 5.174 4.340 0.001 0.000 0.264 17 Q C -1.368 174.631 176.000 -0.002 0.000 1.008 17 Q CA -0.617 55.217 55.803 0.051 0.000 0.853 17 Q CB 1.300 30.130 28.738 0.153 0.000 1.314 17 Q HN 0.696 nan 8.270 nan 0.000 0.448 18 I N 1.367 121.941 120.570 0.007 0.000 2.894 18 I HA 0.428 4.598 4.170 0.001 0.000 0.302 18 I C -1.117 175.021 176.117 0.035 0.000 1.188 18 I CA -0.991 60.312 61.300 0.006 0.000 1.014 18 I CB 2.554 40.546 38.000 -0.013 0.000 1.242 18 I HN 0.628 nan 8.210 nan 0.000 0.430 19 S N 1.677 117.399 115.700 0.037 0.000 2.776 19 S HA 0.734 5.204 4.470 0.001 0.000 0.284 19 S C -0.014 174.610 174.600 0.040 0.000 1.160 19 S CA -0.384 57.844 58.200 0.046 0.000 1.051 19 S CB 1.632 64.861 63.200 0.049 0.000 1.037 19 S HN 1.069 nan 8.310 nan 0.000 0.485 20 G N 0.884 109.710 108.800 0.044 0.000 3.258 20 G HA2 0.507 4.467 3.960 0.001 0.000 0.175 20 G HA3 0.507 4.467 3.960 0.001 0.000 0.175 20 G C 0.151 175.080 174.900 0.048 0.000 1.261 20 G CA 0.269 45.393 45.100 0.041 0.000 0.881 20 G HN 1.071 nan 8.290 nan 0.000 0.851 21 A N 0.039 122.892 122.820 0.056 0.000 2.295 21 A HA 0.670 4.991 4.320 0.001 0.000 0.318 21 A C -0.259 177.363 177.584 0.062 0.000 1.134 21 A CA 0.556 52.631 52.037 0.063 0.000 0.827 21 A CB 0.649 19.695 19.000 0.075 0.000 1.136 21 A HN 0.668 nan 8.150 nan 0.000 0.493 22 D N 1.437 121.873 120.400 0.061 0.000 2.464 22 D HA 0.530 5.171 4.640 0.001 0.000 0.243 22 D C 0.054 176.392 176.300 0.064 0.000 1.104 22 D CA -0.438 53.596 54.000 0.057 0.000 0.883 22 D CB 0.247 41.075 40.800 0.048 0.000 1.050 22 D HN 0.509 nan 8.370 nan 0.000 0.524 23 L N 0.983 122.249 121.223 0.072 0.000 2.640 23 L HA 0.200 4.540 4.340 0.001 0.000 0.230 23 L C 3.136 180.051 176.870 0.075 0.000 1.123 23 L CA 0.883 55.771 54.840 0.080 0.000 0.900 23 L CB -0.233 41.883 42.059 0.096 0.000 1.146 23 L HN 0.661 nan 8.230 nan 0.000 0.484 24 T N 0.370 114.963 114.554 0.065 0.000 2.737 24 T HA -0.156 4.195 4.350 0.001 0.000 0.269 24 T C 1.544 176.277 174.700 0.054 0.000 1.040 24 T CA 1.882 64.018 62.100 0.059 0.000 1.142 24 T CB -0.460 68.438 68.868 0.051 0.000 0.861 24 T HN 0.349 nan 8.240 nan 0.000 0.456 25 R N 1.466 121.997 120.500 0.052 0.000 2.615 25 R HA 0.534 4.875 4.340 0.001 0.000 0.270 25 R C -2.717 173.612 176.300 0.048 0.000 1.081 25 R CA -1.564 54.562 56.100 0.044 0.000 1.154 25 R CB -1.163 29.161 30.300 0.040 0.000 1.063 25 R HN 0.365 nan 8.270 nan 0.000 0.519 26 P HA 0.270 nan 4.420 nan 0.000 0.275 26 P C -0.659 176.664 177.300 0.038 0.000 1.227 26 P CA -0.366 62.750 63.100 0.028 0.000 0.781 26 P CB 0.591 32.293 31.700 0.004 0.000 0.906 27 L N 1.929 123.184 121.223 0.053 0.000 2.326 27 L HA 0.229 4.569 4.340 0.001 0.000 0.278 27 L C 0.961 177.863 176.870 0.054 0.000 1.092 27 L CA -0.609 54.279 54.840 0.080 0.000 0.810 27 L CB 0.878 43.033 42.059 0.160 0.000 1.153 27 L HN 0.456 nan 8.230 nan 0.000 0.439 28 S N 0.787 116.520 115.700 0.055 0.000 2.544 28 S HA -0.038 4.433 4.470 0.001 0.000 0.290 28 S C 0.721 175.362 174.600 0.067 0.000 1.276 28 S CA -0.511 57.713 58.200 0.041 0.000 1.075 28 S CB 0.509 63.732 63.200 0.039 0.000 0.849 28 S HN 0.696 nan 8.310 nan 0.000 0.494 29 D N 3.081 123.502 120.400 0.034 0.000 2.558 29 D HA -0.317 4.324 4.640 0.001 0.000 0.190 29 D C 1.857 178.224 176.300 0.110 0.000 1.047 29 D CA 2.182 56.213 54.000 0.051 0.000 0.880 29 D CB -0.303 40.504 40.800 0.012 0.000 0.926 29 D HN 0.785 nan 8.370 nan 0.000 0.465 30 N N 0.377 119.118 118.700 0.070 0.000 2.069 30 N HA -0.224 4.517 4.740 0.001 0.000 0.191 30 N C 1.598 177.150 175.510 0.071 0.000 1.031 30 N CA 1.427 54.511 53.050 0.058 0.000 0.852 30 N CB -0.033 38.474 38.487 0.033 0.000 1.018 30 N HN 0.393 nan 8.380 nan 0.000 0.423 31 Q N -0.850 119.001 119.800 0.085 0.000 2.172 31 Q HA -0.092 4.248 4.340 0.001 0.000 0.200 31 Q C 1.879 177.944 176.000 0.109 0.000 0.964 31 Q CA 0.894 56.748 55.803 0.084 0.000 0.855 31 Q CB -0.188 28.598 28.738 0.081 0.000 0.918 31 Q HN 0.433 nan 8.270 nan 0.000 0.444 32 F N 2.104 122.060 119.950 0.011 0.000 2.171 32 F HA -0.169 4.359 4.527 0.001 0.000 0.300 32 F C 2.017 177.845 175.800 0.047 0.000 1.090 32 F CA 1.177 59.171 58.000 -0.009 0.000 1.293 32 F CB 0.219 39.161 39.000 -0.097 0.000 1.013 32 F HN -0.033 nan 8.300 nan 0.000 0.486 33 E N 0.339 120.583 120.200 0.074 0.000 2.106 33 E HA -0.223 4.128 4.350 0.001 0.000 0.192 33 E C 2.102 178.770 176.600 0.113 0.000 0.984 33 E CA 1.368 57.828 56.400 0.100 0.000 0.806 33 E CB -0.408 29.376 29.700 0.139 0.000 0.750 33 E HN 0.659 nan 8.360 nan 0.000 0.458 34 Q N 0.363 120.185 119.800 0.036 0.000 2.124 34 Q HA -0.136 4.205 4.340 0.001 0.000 0.202 34 Q C 2.312 178.336 176.000 0.040 0.000 0.977 34 Q CA 0.907 56.727 55.803 0.029 0.000 0.850 34 Q CB -0.161 28.587 28.738 0.017 0.000 0.901 34 Q HN 0.134 nan 8.270 nan 0.000 0.429 35 L N -0.342 120.877 121.223 -0.006 0.000 1.988 35 L HA -0.182 4.159 4.340 0.001 0.000 0.207 35 L C 2.255 179.096 176.870 -0.048 0.000 1.071 35 L CA 1.701 56.528 54.840 -0.021 0.000 0.744 35 L CB -0.809 41.240 42.059 -0.017 0.000 0.893 35 L HN 0.158 nan 8.230 nan 0.000 0.433 36 Y N 0.173 120.289 120.300 -0.306 0.000 2.040 36 Y HA -0.387 4.163 4.550 0.001 0.000 0.275 36 Y C 2.751 178.567 175.900 -0.141 0.000 1.171 36 Y CA 2.506 60.420 58.100 -0.310 0.000 1.123 36 Y CB -0.725 37.358 38.460 -0.630 0.000 0.963 36 Y HN 0.399 nan 8.280 nan 0.000 0.493 37 H N -0.812 118.172 119.070 -0.142 0.000 2.387 37 H HA -0.153 4.403 4.556 0.001 0.000 0.299 37 H C 2.296 177.517 175.328 -0.179 0.000 1.099 37 H CA 1.181 57.131 56.048 -0.163 0.000 1.315 37 H CB -0.427 29.312 29.762 -0.038 0.000 1.380 37 H HN 0.532 nan 8.280 nan 0.000 0.513 38 A N 0.729 123.556 122.820 0.012 0.000 1.902 38 A HA -0.100 4.220 4.320 0.001 0.000 0.217 38 A C 2.705 180.278 177.584 -0.018 0.000 1.181 38 A CA 1.314 53.384 52.037 0.056 0.000 0.623 38 A CB -0.771 18.283 19.000 0.089 0.000 0.818 38 A HN 0.209 nan 8.150 nan 0.000 0.443 39 V N -0.717 119.124 119.914 -0.122 0.000 2.867 39 V HA -0.169 3.952 4.120 0.001 0.000 0.260 39 V C 2.291 178.266 176.094 -0.197 0.000 1.099 39 V CA 1.647 63.849 62.300 -0.163 0.000 1.122 39 V CB -0.433 31.283 31.823 -0.178 0.000 0.708 39 V HN 0.485 nan 8.190 nan 0.000 0.490 40 L N -0.800 120.254 121.223 -0.281 0.000 2.286 40 L HA 0.158 4.498 4.340 0.001 0.000 0.203 40 L C 2.425 179.147 176.870 -0.246 0.000 1.068 40 L CA 1.488 56.159 54.840 -0.281 0.000 0.811 40 L CB -0.575 41.234 42.059 -0.416 0.000 0.989 40 L HN 0.154 nan 8.230 nan 0.000 0.467 41 R N -1.226 119.102 120.500 -0.286 0.000 2.070 41 R HA -0.094 4.247 4.340 0.001 0.000 0.232 41 R C 0.335 176.369 176.300 -0.444 0.000 1.138 41 R CA 1.040 56.906 56.100 -0.390 0.000 0.936 41 R CB -0.269 29.712 30.300 -0.532 0.000 0.839 41 R HN 0.347 nan 8.270 nan 0.000 0.429 42 H N -1.051 117.981 119.070 -0.063 0.000 2.534 42 H HA 0.129 4.686 4.556 0.001 0.000 0.364 42 H C 0.527 175.812 175.328 -0.072 0.000 1.328 42 H CA -0.418 55.598 56.048 -0.053 0.000 1.415 42 H CB 1.011 30.730 29.762 -0.072 0.000 1.573 42 H HN 0.094 nan 8.280 nan 0.000 0.601 43 Q N -0.191 119.629 119.800 0.034 0.000 2.316 43 Q HA 0.222 4.563 4.340 0.001 0.000 0.235 43 Q C -0.865 175.096 176.000 -0.065 0.000 0.863 43 Q CA 0.060 55.870 55.803 0.012 0.000 0.939 43 Q CB 1.362 30.153 28.738 0.088 0.000 1.108 43 Q HN 0.407 nan 8.270 nan 0.000 0.522 44 V N -0.101 119.676 119.914 -0.229 0.000 2.876 44 V HA 0.806 4.926 4.120 0.001 0.000 0.312 44 V C -0.573 175.079 176.094 -0.737 0.000 1.085 44 V CA -1.318 60.617 62.300 -0.608 0.000 0.945 44 V CB 1.726 32.833 31.823 -1.192 0.000 1.017 44 V HN -0.092 nan 8.190 nan 0.000 0.428 45 V N -0.177 119.187 119.914 -0.916 0.000 2.876 45 V HA 0.847 4.968 4.120 0.001 0.000 0.312 45 V C -1.425 173.982 176.094 -1.145 0.000 1.085 45 V CA -0.691 61.114 62.300 -0.825 0.000 0.945 45 V CB 2.039 33.631 31.823 -0.385 0.000 1.017 45 V HN 0.654 nan 8.190 nan 0.000 0.428 46 F N 3.219 122.859 119.950 -0.518 0.000 2.529 46 F HA 0.803 5.330 4.527 0.001 0.000 0.320 46 F C -0.270 175.318 175.800 -0.353 0.000 1.118 46 F CA -0.809 56.762 58.000 -0.715 0.000 0.915 46 F CB 2.081 40.111 39.000 -1.615 0.000 1.161 46 F HN 0.363 nan 8.300 nan 0.000 0.445 47 L N 4.129 125.337 121.223 -0.025 0.000 2.385 47 L HA 0.638 4.979 4.340 0.001 0.000 0.273 47 L C -0.291 176.681 176.870 0.170 0.000 0.990 47 L CA -0.909 53.974 54.840 0.071 0.000 0.821 47 L CB 2.310 44.401 42.059 0.052 0.000 1.279 47 L HN 0.640 nan 8.230 nan 0.000 0.412 48 R N 1.177 121.793 120.500 0.193 0.000 2.691 48 R HA 0.350 4.691 4.340 0.001 0.000 0.259 48 R C -0.761 175.632 176.300 0.157 0.000 1.048 48 R CA -0.923 55.311 56.100 0.223 0.000 1.086 48 R CB 0.877 31.316 30.300 0.231 0.000 1.166 48 R HN 0.616 nan 8.270 nan 0.000 0.526 49 D N 1.744 122.232 120.400 0.146 0.000 2.737 49 D HA -0.125 4.515 4.640 0.001 0.000 0.238 49 D C -0.755 175.604 176.300 0.098 0.000 1.157 49 D CA 1.008 55.072 54.000 0.108 0.000 0.694 49 D CB -0.339 40.514 40.800 0.087 0.000 1.021 49 D HN 0.389 nan 8.370 nan 0.000 0.420 50 Q N -0.509 119.356 119.800 0.108 0.000 2.932 50 Q HA 0.464 4.805 4.340 0.001 0.000 0.248 50 Q C -0.069 175.985 176.000 0.091 0.000 0.982 50 Q CA -0.409 55.453 55.803 0.097 0.000 0.730 50 Q CB 1.452 30.255 28.738 0.108 0.000 1.249 50 Q HN 0.347 nan 8.270 nan 0.000 0.476 51 A N 3.508 126.374 122.820 0.076 0.000 3.026 51 A HA 0.356 4.677 4.320 0.001 0.000 0.272 51 A C 0.629 178.253 177.584 0.067 0.000 1.782 51 A CA -0.255 51.821 52.037 0.066 0.000 1.451 51 A CB -1.004 18.028 19.000 0.053 0.000 1.081 51 A HN 0.697 nan 8.150 nan 0.000 0.611 52 I N -0.958 119.659 120.570 0.078 0.000 2.934 52 I HA 0.748 4.919 4.170 0.001 0.000 0.315 52 I C 0.492 176.665 176.117 0.094 0.000 0.997 52 I CA -0.562 60.788 61.300 0.083 0.000 1.184 52 I CB 1.527 39.582 38.000 0.092 0.000 1.400 52 I HN 0.322 nan 8.210 nan 0.000 0.549 53 T N -0.717 113.891 114.554 0.090 0.000 2.952 53 T HA 0.530 4.881 4.350 0.001 0.000 0.286 53 T C -2.047 172.711 174.700 0.097 0.000 1.024 53 T CA -1.876 60.282 62.100 0.097 0.000 1.029 53 T CB 1.622 70.530 68.868 0.066 0.000 1.094 53 T HN 0.446 nan 8.240 nan 0.000 0.515 54 P HA -0.064 nan 4.420 nan 0.000 0.215 54 P C 2.221 179.531 177.300 0.017 0.000 1.157 54 P CA 2.272 65.375 63.100 0.006 0.000 0.868 54 P CB -0.352 31.293 31.700 -0.092 0.000 0.788 55 Q N -0.393 119.421 119.800 0.023 0.000 2.061 55 Q HA -0.269 4.072 4.340 0.001 0.000 0.204 55 Q C 2.371 178.393 176.000 0.036 0.000 0.984 55 Q CA 2.982 58.800 55.803 0.026 0.000 0.846 55 Q CB -2.347 26.405 28.738 0.024 0.000 0.902 55 Q HN 0.409 nan 8.270 nan 0.000 0.421 56 Q N -0.025 119.803 119.800 0.046 0.000 2.369 56 Q HA -0.046 4.294 4.340 0.001 0.000 0.206 56 Q C 1.855 177.896 176.000 0.067 0.000 0.963 56 Q CA 1.573 57.408 55.803 0.054 0.000 0.894 56 Q CB -0.362 28.410 28.738 0.056 0.000 0.965 56 Q HN 0.897 nan 8.270 nan 0.000 0.475 57 Q N -0.473 119.369 119.800 0.070 0.000 2.123 57 Q HA -0.075 4.266 4.340 0.001 0.000 0.196 57 Q C 2.333 178.375 176.000 0.071 0.000 0.958 57 Q CA 0.909 56.760 55.803 0.079 0.000 0.841 57 Q CB 0.024 28.813 28.738 0.085 0.000 0.915 57 Q HN 0.687 nan 8.270 nan 0.000 0.455 58 R N 0.012 120.544 120.500 0.053 0.000 2.096 58 R HA -0.141 4.200 4.340 0.001 0.000 0.235 58 R C 2.034 178.368 176.300 0.057 0.000 1.127 58 R CA 1.322 57.450 56.100 0.047 0.000 0.968 58 R CB -0.323 29.996 30.300 0.031 0.000 0.861 58 R HN 0.280 nan 8.270 nan 0.000 0.440 59 A N 1.395 124.247 122.820 0.052 0.000 1.883 59 A HA -0.182 4.139 4.320 0.001 0.000 0.217 59 A C 2.069 179.696 177.584 0.072 0.000 1.186 59 A CA 1.425 53.488 52.037 0.044 0.000 0.624 59 A CB -0.697 18.321 19.000 0.031 0.000 0.822 59 A HN 0.408 nan 8.150 nan 0.000 0.444 60 L N -0.192 121.100 121.223 0.116 0.000 2.017 60 L HA -0.061 4.280 4.340 0.001 0.000 0.208 60 L C 2.670 179.743 176.870 0.339 0.000 1.073 60 L CA 2.263 57.229 54.840 0.209 0.000 0.745 60 L CB -0.958 41.238 42.059 0.230 0.000 0.894 60 L HN 0.361 nan 8.230 nan 0.000 0.432 61 A N -0.944 122.017 122.820 0.235 0.000 1.873 61 A HA -0.325 3.996 4.320 0.001 0.000 0.218 61 A C 2.213 179.978 177.584 0.301 0.000 1.193 61 A CA 2.091 54.271 52.037 0.238 0.000 0.629 61 A CB -0.794 18.255 19.000 0.081 0.000 0.826 61 A HN 0.661 nan 8.150 nan 0.000 0.447 62 Q N -1.046 118.848 119.800 0.156 0.000 2.197 62 Q HA -0.196 4.145 4.340 0.001 0.000 0.207 62 Q C 2.114 178.135 176.000 0.035 0.000 0.984 62 Q CA 1.279 57.133 55.803 0.085 0.000 0.869 62 Q CB -0.174 28.579 28.738 0.026 0.000 0.906 62 Q HN 0.433 nan 8.270 nan 0.000 0.426 63 R N -0.464 120.027 120.500 -0.015 0.000 2.249 63 R HA -0.123 4.218 4.340 0.001 0.000 0.230 63 R C 1.384 177.528 176.300 -0.261 0.000 1.121 63 R CA 1.087 56.967 56.100 -0.367 0.000 0.997 63 R CB -0.195 29.668 30.300 -0.728 0.000 0.867 63 R HN 0.335 nan 8.270 nan 0.000 0.465 64 F N -1.062 118.965 119.950 0.128 0.000 2.714 64 F HA 0.301 4.828 4.527 0.001 0.000 0.294 64 F C 1.459 177.317 175.800 0.097 0.000 1.120 64 F CA 0.592 58.723 58.000 0.218 0.000 1.398 64 F CB 0.531 39.667 39.000 0.226 0.000 1.120 64 F HN 0.098 nan 8.300 nan 0.000 0.589 65 G N -0.367 108.556 108.800 0.205 0.000 2.356 65 G HA2 0.078 4.039 3.960 0.001 0.000 0.288 65 G HA3 0.078 4.039 3.960 0.001 0.000 0.288 65 G C -1.369 173.579 174.900 0.081 0.000 1.302 65 G CA -1.151 44.015 45.100 0.110 0.000 0.887 65 G HN -0.057 nan 8.290 nan 0.000 0.521 66 E N -0.259 119.973 120.200 0.054 0.000 2.404 66 E HA 0.410 4.760 4.350 0.001 0.000 0.261 66 E C 0.161 176.795 176.600 0.057 0.000 1.074 66 E CA -0.063 56.362 56.400 0.042 0.000 0.917 66 E CB 0.926 30.643 29.700 0.028 0.000 0.965 66 E HN 0.364 nan 8.360 nan 0.000 0.433 67 L N 1.683 122.936 121.223 0.051 0.000 2.375 67 L HA 0.336 4.677 4.340 0.001 0.000 0.268 67 L C 0.385 177.306 176.870 0.085 0.000 1.058 67 L CA -0.716 54.164 54.840 0.067 0.000 0.803 67 L CB 0.840 42.928 42.059 0.048 0.000 1.212 67 L HN 0.525 nan 8.230 nan 0.000 0.451 68 H N 2.273 121.346 119.070 0.005 0.000 2.495 68 H HA 0.487 5.043 4.556 0.001 0.000 0.348 68 H C -1.256 174.086 175.328 0.023 0.000 1.113 68 H CA -0.681 55.365 56.048 -0.003 0.000 1.195 68 H CB 1.963 31.718 29.762 -0.012 0.000 1.521 68 H HN 0.436 nan 8.280 nan 0.000 0.509 69 I N 4.928 125.135 120.570 -0.604 0.000 2.336 69 I HA 0.071 4.242 4.170 0.001 0.000 0.292 69 I C 0.672 176.482 176.117 -0.511 0.000 0.991 69 I CA -0.636 60.441 61.300 -0.372 0.000 1.227 69 I CB 1.050 38.902 38.000 -0.246 0.000 1.366 69 I HN 0.496 nan 8.210 nan 0.000 0.466 70 H N 8.710 127.727 119.070 -0.089 0.000 2.764 70 H HA 0.127 4.684 4.556 0.001 0.000 0.341 70 H C -1.624 173.703 175.328 -0.001 0.000 1.072 70 H CA -0.927 55.192 56.048 0.118 0.000 1.444 70 H CB 1.736 31.684 29.762 0.311 0.000 1.458 70 H HN 0.387 nan 8.280 nan 0.000 0.572 71 P HA -0.003 nan 4.420 nan 0.000 0.249 71 P C 0.713 177.974 177.300 -0.064 0.000 1.229 71 P CA 0.331 63.311 63.100 -0.201 0.000 0.788 71 P CB 0.909 32.375 31.700 -0.391 0.000 1.072 72 V N -2.222 117.799 119.914 0.179 0.000 3.054 72 V HA 0.107 4.228 4.120 0.001 0.000 0.227 72 V C 0.704 177.046 176.094 0.412 0.000 1.252 72 V CA 0.138 62.590 62.300 0.253 0.000 1.279 72 V CB -0.795 31.100 31.823 0.120 0.000 1.118 72 V HN -0.169 nan 8.190 nan 0.000 0.504 73 Y N 3.353 123.935 120.300 0.470 0.000 2.683 73 Y HA 0.248 4.798 4.550 0.001 0.000 0.340 73 Y C -1.730 174.308 175.900 0.230 0.000 1.245 73 Y CA -2.591 55.646 58.100 0.228 0.000 1.485 73 Y CB -0.683 37.757 38.460 -0.033 0.000 1.328 73 Y HN 0.213 nan 8.280 nan 0.000 0.603 74 P HA 0.118 nan 4.420 nan 0.000 0.276 74 P C -0.652 176.793 177.300 0.242 0.000 1.244 74 P CA -0.110 63.148 63.100 0.263 0.000 0.801 74 P CB 1.098 32.885 31.700 0.145 0.000 1.006 75 H N -0.317 118.809 119.070 0.094 0.000 2.630 75 H HA 0.705 5.262 4.556 0.001 0.000 0.343 75 H C -0.304 175.028 175.328 0.007 0.000 1.232 75 H CA -1.149 54.929 56.048 0.049 0.000 1.294 75 H CB 0.321 30.109 29.762 0.043 0.000 1.746 75 H HN 0.524 nan 8.280 nan 0.000 0.593 76 A N -0.038 122.771 122.820 -0.018 0.000 2.292 76 A HA 0.396 4.717 4.320 0.001 0.000 0.265 76 A C 1.691 179.215 177.584 -0.101 0.000 1.133 76 A CA 0.508 52.471 52.037 -0.123 0.000 0.807 76 A CB -0.863 18.020 19.000 -0.195 0.000 1.102 76 A HN 1.024 nan 8.150 nan 0.000 0.502 77 E N -0.235 119.921 120.200 -0.072 0.000 2.081 77 E HA -0.132 4.219 4.350 0.001 0.000 0.235 77 E C 1.530 178.140 176.600 0.016 0.000 1.043 77 E CA 2.160 58.538 56.400 -0.036 0.000 0.924 77 E CB -1.255 28.439 29.700 -0.010 0.000 0.821 77 E HN 1.838 nan 8.360 nan 0.000 0.517 78 G N -1.182 107.643 108.800 0.042 0.000 4.331 78 G HA2 0.453 4.413 3.960 0.001 0.000 0.299 78 G HA3 0.453 4.413 3.960 0.001 0.000 0.299 78 G C -0.577 174.367 174.900 0.072 0.000 1.158 78 G CA 0.511 45.653 45.100 0.071 0.000 0.916 78 G HN 0.619 nan 8.290 nan 0.000 0.553 79 V N 0.669 120.641 119.914 0.096 0.000 2.380 79 V HA 0.196 4.317 4.120 0.001 0.000 0.272 79 V C -0.275 175.887 176.094 0.114 0.000 1.011 79 V CA -0.724 61.615 62.300 0.065 0.000 0.826 79 V CB 1.168 33.002 31.823 0.019 0.000 1.040 79 V HN 0.211 nan 8.190 nan 0.000 0.441 80 D N 1.555 121.988 120.400 0.056 0.000 2.363 80 D HA -0.034 4.607 4.640 0.001 0.000 0.220 80 D C 1.452 177.741 176.300 -0.018 0.000 0.994 80 D CA 0.481 54.442 54.000 -0.065 0.000 0.890 80 D CB 0.449 41.072 40.800 -0.294 0.000 0.906 80 D HN 0.549 nan 8.370 nan 0.000 0.530 81 E N -0.038 120.169 120.200 0.012 0.000 2.371 81 E HA 0.154 4.505 4.350 0.001 0.000 0.194 81 E C 0.296 176.930 176.600 0.057 0.000 1.012 81 E CA 0.224 56.638 56.400 0.024 0.000 0.860 81 E CB 0.441 30.152 29.700 0.018 0.000 0.811 81 E HN 0.317 nan 8.360 nan 0.000 0.502 82 I N 1.917 122.517 120.570 0.049 0.000 2.312 82 I HA 0.216 4.386 4.170 0.001 0.000 0.290 82 I C -0.195 175.951 176.117 0.049 0.000 1.008 82 I CA -0.520 60.797 61.300 0.029 0.000 1.226 82 I CB 1.037 39.009 38.000 -0.047 0.000 1.371 82 I HN -0.116 nan 8.210 nan 0.000 0.468 83 I N 6.754 127.380 120.570 0.093 0.000 2.519 83 I HA 0.210 4.380 4.170 0.001 0.000 0.287 83 I C -0.193 175.968 176.117 0.074 0.000 1.047 83 I CA -0.572 60.801 61.300 0.123 0.000 1.381 83 I CB 1.307 39.401 38.000 0.156 0.000 1.417 83 I HN 0.188 nan 8.210 nan 0.000 0.540 84 V N 7.446 127.400 119.914 0.067 0.000 2.398 84 V HA 0.331 4.452 4.120 0.001 0.000 0.286 84 V C 0.008 176.094 176.094 -0.013 0.000 1.026 84 V CA -0.529 61.824 62.300 0.088 0.000 0.868 84 V CB 1.519 33.397 31.823 0.092 0.000 0.982 84 V HN 0.462 nan 8.190 nan 0.000 0.443 85 L N 4.270 125.470 121.223 -0.037 0.000 2.371 85 L HA 0.467 4.808 4.340 0.001 0.000 0.262 85 L C -0.509 176.309 176.870 -0.086 0.000 1.054 85 L CA -0.199 54.558 54.840 -0.139 0.000 0.924 85 L CB 0.984 42.936 42.059 -0.179 0.000 1.295 85 L HN 0.561 nan 8.230 nan 0.000 0.441 86 D N 2.478 122.845 120.400 -0.055 0.000 2.443 86 D HA 0.248 4.889 4.640 0.001 0.000 0.221 86 D C -0.140 176.059 176.300 -0.168 0.000 1.097 86 D CA -0.086 53.906 54.000 -0.014 0.000 0.865 86 D CB 1.130 41.990 40.800 0.100 0.000 1.034 86 D HN 0.386 nan 8.370 nan 0.000 0.511 87 T N 1.362 115.818 114.554 -0.164 0.000 2.895 87 T HA 0.826 5.177 4.350 0.001 0.000 0.283 87 T C -0.199 174.369 174.700 -0.220 0.000 1.014 87 T CA -0.616 61.308 62.100 -0.294 0.000 1.037 87 T CB 1.743 70.608 68.868 -0.004 0.000 1.006 87 T HN 0.638 nan 8.240 nan 0.000 0.468 88 H N -0.561 118.555 119.070 0.078 0.000 2.848 88 H HA 0.397 4.954 4.556 0.001 0.000 0.264 88 H C 0.339 175.677 175.328 0.017 0.000 1.474 88 H CA -0.986 55.100 56.048 0.063 0.000 1.149 88 H CB -0.503 29.284 29.762 0.042 0.000 1.843 88 H HN 0.300 nan 8.280 nan 0.000 0.583 89 N N 0.032 118.888 118.700 0.260 0.000 2.223 89 N HA -0.118 4.622 4.740 0.001 0.000 0.185 89 N C 0.250 175.854 175.510 0.157 0.000 1.016 89 N CA 1.472 54.600 53.050 0.131 0.000 0.863 89 N CB -0.121 38.411 38.487 0.075 0.000 0.983 89 N HN 0.509 nan 8.380 nan 0.000 0.429 90 D N 0.180 120.779 120.400 0.331 0.000 2.363 90 D HA -0.031 4.610 4.640 0.001 0.000 0.220 90 D C 0.084 176.495 176.300 0.185 0.000 0.994 90 D CA 0.592 54.728 54.000 0.226 0.000 0.890 90 D CB -0.041 40.853 40.800 0.156 0.000 0.906 90 D HN 0.181 nan 8.370 nan 0.000 0.530 91 N N 0.435 119.169 118.700 0.057 0.000 2.751 91 N HA 0.095 4.836 4.740 0.001 0.000 0.234 91 N C -2.919 172.453 175.510 -0.229 0.000 1.403 91 N CA -1.232 51.723 53.050 -0.159 0.000 0.747 91 N CB 1.283 39.615 38.487 -0.258 0.000 1.326 91 N HN -0.228 nan 8.380 nan 0.000 0.532 92 P HA 0.222 nan 4.420 nan 0.000 0.269 92 P C -2.605 174.609 177.300 -0.143 0.000 1.209 92 P CA -0.795 62.224 63.100 -0.135 0.000 0.776 92 P CB 0.078 31.716 31.700 -0.104 0.000 0.876 93 P HA 0.030 nan 4.420 nan 0.000 0.267 93 P C 0.069 177.279 177.300 -0.149 0.000 1.205 93 P CA 0.353 63.373 63.100 -0.134 0.000 0.765 93 P CB 0.526 32.137 31.700 -0.148 0.000 0.828 94 D N 1.416 121.736 120.400 -0.133 0.000 2.440 94 D HA 0.012 4.653 4.640 0.001 0.000 0.216 94 D C 0.102 176.257 176.300 -0.242 0.000 1.150 94 D CA -0.137 53.758 54.000 -0.175 0.000 0.832 94 D CB -0.399 40.312 40.800 -0.148 0.000 0.992 94 D HN 0.090 nan 8.370 nan 0.000 0.502 95 N N 1.627 120.193 118.700 -0.223 0.000 2.251 95 N HA -0.011 4.729 4.740 0.001 0.000 0.217 95 N C -0.211 175.035 175.510 -0.440 0.000 1.124 95 N CA 0.056 52.954 53.050 -0.254 0.000 0.843 95 N CB 0.423 38.870 38.487 -0.067 0.000 1.024 95 N HN 0.331 nan 8.380 nan 0.000 0.501 96 D N 0.797 120.859 120.400 -0.563 0.000 2.845 96 D HA 0.018 4.659 4.640 0.001 0.000 0.235 96 D C -0.202 175.423 176.300 -1.126 0.000 1.158 96 D CA -0.184 53.188 54.000 -1.046 0.000 0.990 96 D CB -0.710 39.755 40.800 -0.558 0.000 1.094 96 D HN 0.184 nan 8.370 nan 0.000 0.486 97 N N -0.158 117.907 118.700 -1.058 0.000 2.521 97 N HA 0.021 4.762 4.740 0.001 0.000 0.269 97 N C -1.400 173.960 175.510 -0.251 0.000 1.079 97 N CA -0.644 52.107 53.050 -0.499 0.000 0.980 97 N CB 0.260 38.553 38.487 -0.324 0.000 1.667 97 N HN 0.000 nan 8.380 nan 0.000 0.498 98 W N 3.312 124.638 121.300 0.043 0.000 2.322 98 W HA 0.183 4.844 4.660 0.001 0.000 0.328 98 W C 0.933 177.388 176.519 -0.106 0.000 1.395 98 W CA 0.615 57.954 57.345 -0.010 0.000 1.267 98 W CB 0.209 29.678 29.460 0.015 0.000 1.259 98 W HN 0.440 nan 8.180 nan 0.000 0.560 99 H N 0.092 119.127 119.070 -0.057 0.000 3.017 99 H HA 0.561 5.118 4.556 0.001 0.000 0.346 99 H C -1.393 173.885 175.328 -0.083 0.000 1.286 99 H CA -1.139 54.834 56.048 -0.125 0.000 1.120 99 H CB 1.299 30.911 29.762 -0.250 0.000 1.860 99 H HN 0.090 nan 8.280 nan 0.000 0.542 100 T N 1.814 116.496 114.554 0.214 0.000 2.841 100 T HA 0.188 4.538 4.350 0.001 0.000 0.283 100 T C -0.629 174.389 174.700 0.530 0.000 1.000 100 T CA -0.730 61.533 62.100 0.273 0.000 0.977 100 T CB 1.299 70.310 68.868 0.237 0.000 0.979 100 T HN 0.425 nan 8.240 nan 0.000 0.446 101 D N 2.109 122.859 120.400 0.583 0.000 2.390 101 D HA 0.192 4.833 4.640 0.001 0.000 0.249 101 D C 0.638 177.118 176.300 0.300 0.000 1.144 101 D CA 0.093 54.471 54.000 0.630 0.000 0.880 101 D CB 0.933 42.130 40.800 0.661 0.000 1.182 101 D HN 0.447 nan 8.370 nan 0.000 0.451 102 V N 2.622 122.646 119.914 0.182 0.000 5.820 102 V HA -0.267 3.853 4.120 0.001 0.000 0.300 102 V C 1.651 177.384 176.094 -0.601 0.000 0.585 102 V CA 1.565 63.531 62.300 -0.557 0.000 0.629 102 V CB -2.378 29.076 31.823 -0.615 0.000 0.291 102 V HN 0.831 nan 8.190 nan 0.000 0.887 103 T N -2.684 111.639 114.554 -0.385 0.000 3.194 103 T HA 0.142 4.492 4.350 0.001 0.000 0.251 103 T C 0.746 175.395 174.700 -0.085 0.000 1.132 103 T CA 0.843 62.830 62.100 -0.189 0.000 1.028 103 T CB -0.414 68.481 68.868 0.044 0.000 0.976 103 T HN 1.001 nan 8.240 nan 0.000 0.535 104 F N 1.414 121.221 119.950 -0.238 0.000 2.692 104 F HA 0.520 5.048 4.527 0.001 0.000 0.303 104 F C 0.209 175.971 175.800 -0.063 0.000 1.114 104 F CA -2.167 55.771 58.000 -0.103 0.000 1.361 104 F CB -0.683 38.216 39.000 -0.168 0.000 1.063 104 F HN 0.254 nan 8.300 nan 0.000 0.550 105 I N -3.008 117.414 120.570 -0.248 0.000 2.797 105 I HA 0.456 4.626 4.170 0.001 0.000 0.307 105 I C 1.183 177.323 176.117 0.039 0.000 1.033 105 I CA -0.868 60.353 61.300 -0.131 0.000 1.071 105 I CB 1.808 39.654 38.000 -0.256 0.000 1.255 105 I HN -0.079 nan 8.210 nan 0.000 0.445 106 E N 0.853 121.068 120.200 0.025 0.000 2.114 106 E HA -0.244 4.106 4.350 0.001 0.000 0.199 106 E C 0.611 177.303 176.600 0.152 0.000 1.008 106 E CA 2.059 58.502 56.400 0.073 0.000 0.810 106 E CB 0.155 29.865 29.700 0.017 0.000 0.739 106 E HN 0.725 nan 8.360 nan 0.000 0.456 107 T N 1.648 116.223 114.554 0.036 0.000 3.401 107 T HA 0.221 4.572 4.350 0.001 0.000 0.341 107 T C -2.761 171.894 174.700 -0.076 0.000 1.674 107 T CA -2.372 59.730 62.100 0.002 0.000 1.600 107 T CB 0.798 69.666 68.868 0.000 0.000 0.974 107 T HN -0.080 nan 8.240 nan 0.000 0.672 108 P HA 0.264 nan 4.420 nan 0.000 0.269 108 P C -2.807 174.423 177.300 -0.116 0.000 1.215 108 P CA -1.465 61.532 63.100 -0.171 0.000 0.780 108 P CB -0.288 31.326 31.700 -0.144 0.000 0.898 109 P HA 0.006 nan 4.420 nan 0.000 0.265 109 P C 0.508 177.786 177.300 -0.036 0.000 1.193 109 P CA 0.408 63.460 63.100 -0.079 0.000 0.765 109 P CB 0.153 31.807 31.700 -0.077 0.000 0.823 110 A N 3.005 125.799 122.820 -0.044 0.000 2.072 110 A HA 0.413 4.733 4.320 0.001 0.000 0.216 110 A C 1.057 178.601 177.584 -0.066 0.000 1.156 110 A CA 1.571 53.583 52.037 -0.042 0.000 0.701 110 A CB -0.574 18.421 19.000 -0.007 0.000 0.816 110 A HN 0.635 nan 8.150 nan 0.000 0.458 111 G N -3.021 105.693 108.800 -0.144 0.000 2.550 111 G HA2 0.662 4.623 3.960 0.001 0.000 0.293 111 G HA3 0.662 4.623 3.960 0.001 0.000 0.293 111 G C -1.301 173.297 174.900 -0.502 0.000 1.402 111 G CA 0.092 44.980 45.100 -0.353 0.000 0.784 111 G HN 1.096 nan 8.290 nan 0.000 0.482 112 A N -0.792 121.472 122.820 -0.926 0.000 2.587 112 A HA 0.842 5.163 4.320 0.001 0.000 0.293 112 A C -1.433 175.630 177.584 -0.867 0.000 1.087 112 A CA -0.579 50.931 52.037 -0.879 0.000 0.692 112 A CB 1.365 19.701 19.000 -1.107 0.000 1.291 112 A HN 0.857 nan 8.150 nan 0.000 0.407 113 I N 1.430 121.726 120.570 -0.457 0.000 2.439 113 I HA 0.354 4.524 4.170 0.001 0.000 0.285 113 I C -1.353 174.750 176.117 -0.023 0.000 1.021 113 I CA -0.648 60.510 61.300 -0.236 0.000 1.091 113 I CB 1.737 39.638 38.000 -0.165 0.000 1.242 113 I HN 0.484 nan 8.210 nan 0.000 0.439 114 L N 6.643 127.961 121.223 0.158 0.000 2.313 114 L HA 0.782 5.123 4.340 0.001 0.000 0.283 114 L C -0.242 176.761 176.870 0.222 0.000 1.013 114 L CA -0.353 54.649 54.840 0.270 0.000 0.816 114 L CB 1.464 43.854 42.059 0.552 0.000 1.236 114 L HN 0.662 nan 8.230 nan 0.000 0.419 115 A N 4.396 127.294 122.820 0.130 0.000 2.303 115 A HA 0.842 5.163 4.320 0.001 0.000 0.320 115 A C -0.417 177.136 177.584 -0.052 0.000 1.192 115 A CA -0.270 51.822 52.037 0.090 0.000 0.821 115 A CB 1.017 20.081 19.000 0.106 0.000 1.188 115 A HN 0.953 nan 8.150 nan 0.000 0.492 116 A N 3.000 125.791 122.820 -0.048 0.000 2.343 116 A HA 0.514 4.834 4.320 0.001 0.000 0.305 116 A C 0.773 178.278 177.584 -0.133 0.000 1.308 116 A CA -0.502 51.421 52.037 -0.191 0.000 0.949 116 A CB 0.129 19.082 19.000 -0.078 0.000 1.148 116 A HN 0.720 nan 8.150 nan 0.000 0.545 117 K N 1.503 121.763 120.400 -0.233 0.000 2.078 117 K HA 0.092 4.413 4.320 0.001 0.000 0.203 117 K C 0.457 176.965 176.600 -0.152 0.000 1.043 117 K CA 1.007 57.160 56.287 -0.224 0.000 0.960 117 K CB 0.089 32.337 32.500 -0.420 0.000 0.761 117 K HN 0.788 nan 8.250 nan 0.000 0.448 118 E N 0.408 120.505 120.200 -0.172 0.000 2.263 118 E HA 0.398 4.749 4.350 0.001 0.000 0.268 118 E C -1.384 175.127 176.600 -0.149 0.000 0.884 118 E CA -0.267 56.059 56.400 -0.124 0.000 0.766 118 E CB 1.190 30.831 29.700 -0.099 0.000 1.196 118 E HN -0.034 nan 8.360 nan 0.000 0.416 119 L N 4.691 125.845 121.223 -0.115 0.000 2.323 119 L HA 0.672 5.012 4.340 0.001 0.000 0.265 119 L C -2.070 174.735 176.870 -0.108 0.000 1.012 119 L CA -2.042 52.715 54.840 -0.139 0.000 0.820 119 L CB 1.813 43.823 42.059 -0.081 0.000 1.334 119 L HN 0.517 nan 8.230 nan 0.000 0.427 120 P HA 0.236 nan 4.420 nan 0.000 0.278 120 P C 0.173 177.456 177.300 -0.028 0.000 1.266 120 P CA -0.504 62.553 63.100 -0.071 0.000 0.807 120 P CB 1.242 32.889 31.700 -0.089 0.000 1.094 121 S N -0.033 115.666 115.700 -0.002 0.000 2.368 121 S HA -0.107 4.364 4.470 0.001 0.000 0.226 121 S C 1.122 175.726 174.600 0.007 0.000 1.044 121 S CA 1.889 60.092 58.200 0.004 0.000 1.062 121 S CB -1.077 62.130 63.200 0.012 0.000 0.931 121 S HN 0.879 nan 8.310 nan 0.000 0.440 122 T N -2.762 111.806 114.554 0.022 0.000 2.762 122 T HA 0.656 5.007 4.350 0.001 0.000 0.301 122 T C -0.026 174.715 174.700 0.068 0.000 1.299 122 T CA -0.452 61.666 62.100 0.030 0.000 1.005 122 T CB 1.352 70.232 68.868 0.020 0.000 1.377 122 T HN 1.237 nan 8.240 nan 0.000 0.504 123 G N -0.974 107.876 108.800 0.083 0.000 2.631 123 G HA2 0.364 4.325 3.960 0.001 0.000 0.504 123 G HA3 0.364 4.325 3.960 0.001 0.000 0.504 123 G C 0.706 175.717 174.900 0.185 0.000 1.306 123 G CA 0.658 45.845 45.100 0.146 0.000 0.897 123 G HN 2.580 nan 8.290 nan 0.000 0.520 124 G N -1.135 107.845 108.800 0.299 0.000 2.159 124 G HA2 -0.110 3.851 3.960 0.001 0.000 0.256 124 G HA3 -0.110 3.851 3.960 0.001 0.000 0.256 124 G C 0.192 175.339 174.900 0.413 0.000 0.977 124 G CA 1.179 46.458 45.100 0.298 0.000 0.652 124 G HN 1.418 nan 8.290 nan 0.000 0.531 125 D N 0.979 121.560 120.400 0.302 0.000 2.449 125 D HA 0.448 5.088 4.640 0.001 0.000 0.236 125 D C 0.740 177.204 176.300 0.273 0.000 1.149 125 D CA 1.037 55.179 54.000 0.236 0.000 0.878 125 D CB 0.765 41.608 40.800 0.072 0.000 1.198 125 D HN 0.159 nan 8.370 nan 0.000 0.446 126 T N 2.030 116.741 114.554 0.263 0.000 2.856 126 T HA 0.618 4.968 4.350 0.001 0.000 0.283 126 T C -0.070 174.621 174.700 -0.014 0.000 1.008 126 T CA -0.797 61.369 62.100 0.110 0.000 0.997 126 T CB 0.851 69.877 68.868 0.264 0.000 0.992 126 T HN 0.112 nan 8.240 nan 0.000 0.454 127 L N 0.960 122.063 121.223 -0.199 0.000 2.341 127 L HA 0.698 5.039 4.340 0.001 0.000 0.267 127 L C -0.882 175.966 176.870 -0.037 0.000 1.009 127 L CA -1.103 53.770 54.840 0.056 0.000 0.819 127 L CB 2.117 44.257 42.059 0.135 0.000 1.323 127 L HN 0.469 nan 8.230 nan 0.000 0.425 128 W N 0.230 121.694 121.300 0.273 0.000 2.844 128 W HA 0.507 5.168 4.660 0.001 0.000 0.340 128 W C -0.536 176.163 176.519 0.301 0.000 1.093 128 W CA -0.418 57.081 57.345 0.256 0.000 1.212 128 W CB 2.618 32.128 29.460 0.083 0.000 1.422 128 W HN 0.385 nan 8.180 nan 0.000 0.515 129 T N 1.060 115.874 114.554 0.433 0.000 2.861 129 T HA 0.245 4.596 4.350 0.001 0.000 0.287 129 T C -0.740 174.080 174.700 0.200 0.000 1.003 129 T CA -0.214 62.022 62.100 0.225 0.000 0.977 129 T CB 1.399 70.217 68.868 -0.084 0.000 0.996 129 T HN 0.321 nan 8.240 nan 0.000 0.448 130 S N 3.077 118.880 115.700 0.172 0.000 2.422 130 S HA 0.403 4.874 4.470 0.001 0.000 0.283 130 S C 1.656 176.254 174.600 -0.003 0.000 1.163 130 S CA -0.061 58.205 58.200 0.111 0.000 1.054 130 S CB 0.113 63.376 63.200 0.106 0.000 0.967 130 S HN 0.941 nan 8.310 nan 0.000 0.499 131 G N 5.000 113.834 108.800 0.056 0.000 2.462 131 G HA2 -0.133 3.828 3.960 0.001 0.000 0.220 131 G HA3 -0.133 3.828 3.960 0.001 0.000 0.220 131 G C 1.181 176.077 174.900 -0.007 0.000 1.121 131 G CA 0.718 45.839 45.100 0.036 0.000 0.758 131 G HN 0.768 nan 8.290 nan 0.000 0.559 132 I N 1.164 121.725 120.570 -0.014 0.000 2.163 132 I HA -0.144 4.027 4.170 0.001 0.000 0.240 132 I C 3.258 179.311 176.117 -0.107 0.000 1.081 132 I CA 1.085 62.366 61.300 -0.032 0.000 1.353 132 I CB -0.202 37.781 38.000 -0.028 0.000 1.054 132 I HN 0.226 nan 8.210 nan 0.000 0.407 133 A N 0.544 123.219 122.820 -0.241 0.000 1.972 133 A HA -0.112 4.209 4.320 0.001 0.000 0.219 133 A C 2.485 179.598 177.584 -0.784 0.000 1.169 133 A CA 1.722 53.474 52.037 -0.474 0.000 0.635 133 A CB -0.753 17.963 19.000 -0.474 0.000 0.810 133 A HN 0.442 nan 8.150 nan 0.000 0.446 134 A N -1.487 120.760 122.820 -0.954 0.000 1.930 134 A HA -0.060 4.261 4.320 0.001 0.000 0.217 134 A C 2.103 179.564 177.584 -0.206 0.000 1.175 134 A CA 1.512 52.926 52.037 -1.039 0.000 0.627 134 A CB -0.770 17.798 19.000 -0.720 0.000 0.815 134 A HN 0.718 nan 8.150 nan 0.000 0.443 135 Y N 0.910 121.106 120.300 -0.174 0.000 2.145 135 Y HA -0.216 4.335 4.550 0.001 0.000 0.286 135 Y C 2.178 178.056 175.900 -0.036 0.000 1.145 135 Y CA 2.324 60.404 58.100 -0.034 0.000 1.148 135 Y CB -0.299 38.153 38.460 -0.012 0.000 0.981 135 Y HN 0.451 nan 8.280 nan 0.000 0.507 136 E N -0.169 120.065 120.200 0.057 0.000 2.204 136 E HA -0.181 4.170 4.350 0.001 0.000 0.195 136 E C 2.071 178.626 176.600 -0.075 0.000 0.990 136 E CA 0.798 57.190 56.400 -0.013 0.000 0.821 136 E CB -0.239 29.444 29.700 -0.030 0.000 0.750 136 E HN 0.586 nan 8.360 nan 0.000 0.477 137 A N 0.600 123.384 122.820 -0.061 0.000 2.169 137 A HA 0.060 4.381 4.320 0.001 0.000 0.212 137 A C 0.921 178.545 177.584 0.067 0.000 1.153 137 A CA 0.054 52.142 52.037 0.085 0.000 0.756 137 A CB -0.112 19.075 19.000 0.312 0.000 0.813 137 A HN 0.058 nan 8.150 nan 0.000 0.471 138 L N 1.634 122.823 121.223 -0.058 0.000 2.426 138 L HA 0.185 4.526 4.340 0.001 0.000 0.271 138 L C 1.105 177.903 176.870 -0.120 0.000 1.169 138 L CA -0.456 54.303 54.840 -0.136 0.000 0.836 138 L CB 0.922 42.879 42.059 -0.170 0.000 1.112 138 L HN 0.400 nan 8.230 nan 0.000 0.465 139 S N 1.580 117.227 115.700 -0.090 0.000 2.576 139 S HA 0.069 4.539 4.470 0.001 0.000 0.272 139 S C 1.250 175.840 174.600 -0.016 0.000 1.352 139 S CA -0.873 57.304 58.200 -0.038 0.000 1.021 139 S CB 1.093 64.283 63.200 -0.017 0.000 0.887 139 S HN 0.352 nan 8.310 nan 0.000 0.542 140 V N 2.323 122.231 119.914 -0.011 0.000 2.255 140 V HA -0.105 4.016 4.120 0.001 0.000 0.247 140 V C -0.451 175.648 176.094 0.008 0.000 1.051 140 V CA 1.975 64.270 62.300 -0.008 0.000 1.018 140 V CB -2.123 29.703 31.823 0.006 0.000 0.641 140 V HN 0.763 nan 8.190 nan 0.000 0.445 141 P HA -0.167 nan 4.420 nan 0.000 0.215 141 P C 1.691 178.965 177.300 -0.042 0.000 1.153 141 P CA 1.609 64.706 63.100 -0.004 0.000 0.853 141 P CB -0.182 31.524 31.700 0.010 0.000 0.788 142 F N 0.307 120.182 119.950 -0.125 0.000 2.171 142 F HA -0.121 4.407 4.527 0.001 0.000 0.300 142 F C 2.557 178.282 175.800 -0.126 0.000 1.090 142 F CA 1.479 59.392 58.000 -0.145 0.000 1.293 142 F CB -0.621 38.263 39.000 -0.193 0.000 1.013 142 F HN -0.201 nan 8.300 nan 0.000 0.486 143 R N -0.300 120.195 120.500 -0.007 0.000 2.092 143 R HA -0.162 4.179 4.340 0.001 0.000 0.231 143 R C 2.116 178.427 176.300 0.018 0.000 1.119 143 R CA 1.475 57.535 56.100 -0.065 0.000 0.970 143 R CB -0.471 29.733 30.300 -0.161 0.000 0.864 143 R HN 0.390 nan 8.270 nan 0.000 0.440 144 Q N 0.371 120.168 119.800 -0.004 0.000 2.119 144 Q HA -0.097 4.244 4.340 0.001 0.000 0.201 144 Q C 2.174 178.133 176.000 -0.067 0.000 0.972 144 Q CA 0.864 56.662 55.803 -0.008 0.000 0.847 144 Q CB -0.061 28.670 28.738 -0.011 0.000 0.903 144 Q HN 0.317 nan 8.270 nan 0.000 0.433 145 L N 0.639 121.775 121.223 -0.145 0.000 2.056 145 L HA -0.133 4.208 4.340 0.001 0.000 0.207 145 L C 1.877 178.657 176.870 -0.150 0.000 1.078 145 L CA 1.568 56.284 54.840 -0.206 0.000 0.749 145 L CB -0.261 41.550 42.059 -0.414 0.000 0.901 145 L HN 0.310 nan 8.230 nan 0.000 0.433 146 L N -0.388 120.771 121.223 -0.107 0.000 2.209 146 L HA 0.007 4.347 4.340 0.001 0.000 0.207 146 L C 1.236 178.052 176.870 -0.091 0.000 1.094 146 L CA -0.066 54.745 54.840 -0.049 0.000 0.790 146 L CB -0.394 41.694 42.059 0.048 0.000 0.932 146 L HN 0.083 nan 8.230 nan 0.000 0.447 147 S N 0.870 116.495 115.700 -0.125 0.000 2.571 147 S HA 0.263 4.734 4.470 0.001 0.000 0.297 147 S C 1.121 175.471 174.600 -0.417 0.000 1.234 147 S CA 0.746 58.699 58.200 -0.412 0.000 1.120 147 S CB 0.268 63.347 63.200 -0.202 0.000 0.923 147 S HN 0.617 nan 8.310 nan 0.000 0.504 148 G N 2.559 111.032 108.800 -0.544 0.000 2.176 148 G HA2 -0.197 3.764 3.960 0.001 0.000 0.232 148 G HA3 -0.197 3.764 3.960 0.001 0.000 0.232 148 G C 0.010 174.862 174.900 -0.079 0.000 0.986 148 G CA -0.350 44.627 45.100 -0.205 0.000 0.643 148 G HN 0.566 nan 8.290 nan 0.000 0.522 149 L N -0.007 121.169 121.223 -0.077 0.000 2.439 149 L HA 0.761 5.102 4.340 0.001 0.000 0.259 149 L C 1.019 177.907 176.870 0.029 0.000 1.129 149 L CA -0.880 53.950 54.840 -0.015 0.000 0.803 149 L CB 0.873 42.923 42.059 -0.015 0.000 1.161 149 L HN 0.134 nan 8.230 nan 0.000 0.462 150 R N 0.485 121.020 120.500 0.058 0.000 2.750 150 R HA 0.814 5.155 4.340 0.001 0.000 0.281 150 R C -1.236 175.138 176.300 0.123 0.000 0.972 150 R CA -0.728 55.434 56.100 0.104 0.000 0.912 150 R CB 2.065 32.419 30.300 0.089 0.000 1.187 150 R HN 0.688 nan 8.270 nan 0.000 0.464 151 A N 1.233 124.169 122.820 0.193 0.000 2.435 151 A HA 0.378 4.699 4.320 0.001 0.000 0.304 151 A C -1.056 176.710 177.584 0.303 0.000 1.064 151 A CA -0.708 51.453 52.037 0.207 0.000 0.727 151 A CB 1.581 20.706 19.000 0.208 0.000 1.284 151 A HN 0.800 nan 8.150 nan 0.000 0.415 152 E N 1.632 121.964 120.200 0.220 0.000 2.301 152 E HA 0.352 4.703 4.350 0.001 0.000 0.275 152 E C -0.963 175.805 176.600 0.280 0.000 1.030 152 E CA -0.331 56.209 56.400 0.235 0.000 0.852 152 E CB 0.511 30.295 29.700 0.139 0.000 1.060 152 E HN 0.757 nan 8.360 nan 0.000 0.401 153 H N 3.115 122.288 119.070 0.171 0.000 2.495 153 H HA 0.247 4.804 4.556 0.001 0.000 0.348 153 H C -1.101 174.368 175.328 0.235 0.000 1.113 153 H CA -0.905 55.293 56.048 0.249 0.000 1.195 153 H CB 1.787 31.733 29.762 0.305 0.000 1.521 153 H HN 0.500 nan 8.280 nan 0.000 0.509 154 D N 3.123 123.736 120.400 0.356 0.000 2.575 154 D HA -0.018 4.623 4.640 0.001 0.000 0.250 154 D C 0.485 176.983 176.300 0.330 0.000 1.279 154 D CA -0.559 53.608 54.000 0.279 0.000 0.925 154 D CB 1.006 41.919 40.800 0.187 0.000 1.261 154 D HN 0.373 nan 8.370 nan 0.000 0.567 155 F N 4.817 124.762 119.950 -0.007 0.000 2.184 155 F HA -0.182 4.346 4.527 0.001 0.000 0.301 155 F C 1.769 177.585 175.800 0.026 0.000 1.076 155 F CA 1.633 59.413 58.000 -0.367 0.000 1.295 155 F CB 0.221 38.627 39.000 -0.990 0.000 1.026 155 F HN 0.347 nan 8.300 nan 0.000 0.494 156 R N 0.283 120.759 120.500 -0.041 0.000 2.148 156 R HA -0.137 4.204 4.340 0.001 0.000 0.227 156 R C 2.321 178.582 176.300 -0.064 0.000 1.103 156 R CA 1.234 57.290 56.100 -0.072 0.000 0.983 156 R CB -0.416 29.958 30.300 0.124 0.000 0.874 156 R HN 0.307 nan 8.270 nan 0.000 0.451 157 K N 0.047 120.454 120.400 0.011 0.000 2.209 157 K HA -0.071 4.249 4.320 0.001 0.000 0.204 157 K C 1.259 177.751 176.600 -0.179 0.000 1.048 157 K CA 1.270 57.533 56.287 -0.040 0.000 0.940 157 K CB 0.095 32.599 32.500 0.007 0.000 0.729 157 K HN -0.020 nan 8.250 nan 0.000 0.451 158 S N -0.884 114.667 115.700 -0.249 0.000 2.559 158 S HA 0.238 4.709 4.470 0.001 0.000 0.226 158 S C -0.721 173.427 174.600 -0.753 0.000 1.000 158 S CA -0.536 57.349 58.200 -0.526 0.000 0.948 158 S CB 0.415 63.128 63.200 -0.811 0.000 0.870 158 S HN 0.196 nan 8.310 nan 0.000 0.497 159 F N 2.821 122.495 119.950 -0.459 0.000 2.646 159 F HA 0.362 4.890 4.527 0.001 0.000 0.336 159 F C -2.629 172.973 175.800 -0.331 0.000 1.437 159 F CA -1.968 55.729 58.000 -0.506 0.000 1.142 159 F CB 1.322 39.619 39.000 -1.172 0.000 1.530 159 F HN -0.027 nan 8.300 nan 0.000 0.591 160 P HA 0.099 nan 4.420 nan 0.000 0.274 160 P C 0.720 177.727 177.300 -0.488 0.000 1.231 160 P CA 0.051 62.972 63.100 -0.298 0.000 0.790 160 P CB 1.492 32.878 31.700 -0.523 0.000 0.951 161 E N 1.367 121.232 120.200 -0.558 0.000 2.045 161 E HA -0.268 4.083 4.350 0.001 0.000 0.212 161 E C 1.814 178.058 176.600 -0.593 0.000 1.039 161 E CA 1.974 57.748 56.400 -1.043 0.000 0.860 161 E CB -0.804 28.475 29.700 -0.701 0.000 0.776 161 E HN 0.641 nan 8.360 nan 0.000 0.467 162 Y N 0.881 121.033 120.300 -0.247 0.000 2.425 162 Y HA -0.183 4.368 4.550 0.001 0.000 0.285 162 Y C 1.506 177.358 175.900 -0.080 0.000 1.170 162 Y CA 1.142 59.158 58.100 -0.139 0.000 1.304 162 Y CB -0.499 37.903 38.460 -0.096 0.000 0.972 162 Y HN -0.128 nan 8.280 nan 0.000 0.558 163 K N -0.773 119.480 120.400 -0.244 0.000 2.444 163 K HA 0.050 4.371 4.320 0.001 0.000 0.193 163 K C -0.733 175.809 176.600 -0.098 0.000 1.024 163 K CA 0.123 56.383 56.287 -0.045 0.000 1.077 163 K CB 0.001 32.439 32.500 -0.102 0.000 0.833 163 K HN 0.410 nan 8.250 nan 0.000 0.517 164 Y N -1.308 118.880 120.300 -0.187 0.000 2.734 164 Y HA 0.184 4.735 4.550 0.001 0.000 0.251 164 Y C 1.026 176.866 175.900 -0.100 0.000 1.049 164 Y CA -0.377 57.659 58.100 -0.107 0.000 1.103 164 Y CB 0.485 38.885 38.460 -0.099 0.000 1.201 164 Y HN -0.061 nan 8.280 nan 0.000 0.618 165 R N 0.056 120.566 120.500 0.017 0.000 2.393 165 R HA 0.396 4.737 4.340 0.001 0.000 0.244 165 R C 0.802 177.114 176.300 0.020 0.000 0.920 165 R CA 0.658 56.765 56.100 0.011 0.000 1.076 165 R CB -0.871 29.424 30.300 -0.008 0.000 1.119 165 R HN 0.185 nan 8.270 nan 0.000 0.524 166 K N 1.231 121.638 120.400 0.013 0.000 2.171 166 K HA 0.574 4.894 4.320 0.001 0.000 0.274 166 K C 0.586 177.203 176.600 0.029 0.000 1.110 166 K CA 0.278 56.570 56.287 0.008 0.000 0.952 166 K CB -1.329 31.161 32.500 -0.017 0.000 1.309 166 K HN 1.858 nan 8.250 nan 0.000 0.414 167 T N 0.110 114.684 114.554 0.035 0.000 1.707 167 T HA 0.358 4.709 4.350 0.001 0.000 0.639 167 T C 1.175 175.913 174.700 0.063 0.000 0.934 167 T CA 1.278 63.405 62.100 0.045 0.000 3.388 167 T CB -2.219 66.677 68.868 0.048 0.000 1.984 167 T HN 1.773 nan 8.240 nan 0.000 0.452 168 E N 1.078 121.312 120.200 0.056 0.000 2.169 168 E HA 0.035 4.386 4.350 0.001 0.000 0.202 168 E C 2.103 178.753 176.600 0.083 0.000 1.016 168 E CA 2.666 59.106 56.400 0.066 0.000 0.817 168 E CB -1.499 28.233 29.700 0.052 0.000 0.736 168 E HN 2.385 nan 8.360 nan 0.000 0.462 169 E N 0.022 120.267 120.200 0.075 0.000 2.495 169 E HA 0.041 4.392 4.350 0.001 0.000 0.204 169 E C 1.474 178.142 176.600 0.113 0.000 1.163 169 E CA 1.309 57.758 56.400 0.082 0.000 0.922 169 E CB -0.725 29.017 29.700 0.069 0.000 0.918 169 E HN 0.823 nan 8.360 nan 0.000 0.537 170 E N -3.062 117.221 120.200 0.138 0.000 3.203 170 E HA 0.073 4.424 4.350 0.001 0.000 0.200 170 E C 2.248 179.008 176.600 0.267 0.000 1.089 170 E CA 0.621 57.144 56.400 0.206 0.000 1.430 170 E CB -0.115 29.698 29.700 0.188 0.000 1.328 170 E HN 0.613 nan 8.360 nan 0.000 0.580 171 H N -0.394 118.801 119.070 0.207 0.000 2.518 171 H HA -0.048 4.509 4.556 0.001 0.000 0.292 171 H C 1.843 177.335 175.328 0.272 0.000 1.068 171 H CA 2.230 58.406 56.048 0.213 0.000 1.275 171 H CB -1.051 28.768 29.762 0.094 0.000 1.375 171 H HN 0.388 nan 8.280 nan 0.000 0.563 172 Q N -0.100 119.818 119.800 0.196 0.000 2.163 172 Q HA 0.134 4.475 4.340 0.001 0.000 0.198 172 Q C 2.596 178.681 176.000 0.141 0.000 0.954 172 Q CA 1.846 57.740 55.803 0.152 0.000 0.851 172 Q CB -0.796 28.003 28.738 0.101 0.000 0.928 172 Q HN 0.978 nan 8.270 nan 0.000 0.459 173 R N -0.821 119.775 120.500 0.161 0.000 2.236 173 R HA 0.084 4.425 4.340 0.001 0.000 0.208 173 R C 1.794 178.167 176.300 0.122 0.000 1.036 173 R CA 1.280 57.451 56.100 0.119 0.000 1.001 173 R CB -1.263 29.121 30.300 0.139 0.000 0.896 173 R HN 0.897 nan 8.270 nan 0.000 0.464 174 W N 0.963 122.273 121.300 0.017 0.000 2.444 174 W HA -0.093 4.568 4.660 0.001 0.000 0.308 174 W C 2.695 179.178 176.519 -0.060 0.000 1.183 174 W CA 2.291 59.603 57.345 -0.054 0.000 1.340 174 W CB -0.033 29.387 29.460 -0.068 0.000 1.138 174 W HN 0.363 nan 8.180 nan 0.000 0.510 175 R N 1.024 121.629 120.500 0.174 0.000 2.103 175 R HA -0.215 4.125 4.340 0.001 0.000 0.242 175 R C 1.844 177.985 176.300 -0.266 0.000 1.142 175 R CA 2.179 58.224 56.100 -0.092 0.000 0.960 175 R CB -1.586 28.820 30.300 0.176 0.000 0.858 175 R HN 0.607 nan 8.270 nan 0.000 0.439 176 E N -0.360 119.744 120.200 -0.160 0.000 2.038 176 E HA -0.139 4.212 4.350 0.001 0.000 0.195 176 E C 2.493 178.904 176.600 -0.315 0.000 1.000 176 E CA 1.267 57.559 56.400 -0.180 0.000 0.803 176 E CB -0.272 29.364 29.700 -0.107 0.000 0.750 176 E HN 0.656 nan 8.360 nan 0.000 0.448 177 A N 0.462 123.024 122.820 -0.430 0.000 2.070 177 A HA -0.128 4.193 4.320 0.001 0.000 0.220 177 A C 2.329 179.397 177.584 -0.859 0.000 1.159 177 A CA 1.020 52.666 52.037 -0.652 0.000 0.656 177 A CB -0.331 18.203 19.000 -0.777 0.000 0.800 177 A HN 0.122 nan 8.150 nan 0.000 0.453 178 V N -0.365 119.060 119.914 -0.814 0.000 2.239 178 V HA -0.162 3.958 4.120 0.001 0.000 0.242 178 V C 2.995 178.837 176.094 -0.419 0.000 1.038 178 V CA 1.757 63.637 62.300 -0.699 0.000 1.002 178 V CB -1.289 30.012 31.823 -0.871 0.000 0.641 178 V HN 0.553 nan 8.190 nan 0.000 0.449 179 A N 0.039 122.664 122.820 -0.325 0.000 2.131 179 A HA -0.179 4.142 4.320 0.001 0.000 0.220 179 A C 2.198 179.667 177.584 -0.191 0.000 1.158 179 A CA 2.290 54.207 52.037 -0.200 0.000 0.665 179 A CB -0.625 18.288 19.000 -0.144 0.000 0.795 179 A HN 0.588 nan 8.150 nan 0.000 0.460 180 K N -0.630 119.617 120.400 -0.255 0.000 2.367 180 K HA 0.165 4.486 4.320 0.001 0.000 0.194 180 K C 0.355 176.826 176.600 -0.214 0.000 1.027 180 K CA 0.494 56.652 56.287 -0.216 0.000 1.075 180 K CB -0.199 32.161 32.500 -0.234 0.000 0.845 180 K HN 0.554 nan 8.250 nan 0.000 0.529 181 N N 1.467 120.004 118.700 -0.271 0.000 2.726 181 N HA 0.175 4.916 4.740 0.001 0.000 0.253 181 N C -3.174 172.261 175.510 -0.125 0.000 1.530 181 N CA -1.001 51.933 53.050 -0.194 0.000 0.772 181 N CB 2.233 40.518 38.487 -0.336 0.000 1.220 181 N HN 0.252 nan 8.380 nan 0.000 0.508 182 P HA 0.306 nan 4.420 nan 0.000 0.276 182 P C -2.703 174.618 177.300 0.034 0.000 1.252 182 P CA -1.020 62.065 63.100 -0.025 0.000 0.802 182 P CB -0.001 31.683 31.700 -0.027 0.000 1.035 183 P HA 0.123 nan 4.420 nan 0.000 0.266 183 P C -0.342 176.996 177.300 0.062 0.000 1.195 183 P CA 0.519 63.676 63.100 0.096 0.000 0.768 183 P CB 0.280 32.036 31.700 0.094 0.000 0.838 184 L N -0.163 121.101 121.223 0.068 0.000 2.502 184 L HA 0.632 4.973 4.340 0.001 0.000 0.253 184 L C -1.461 175.387 176.870 -0.038 0.000 1.070 184 L CA -1.408 53.421 54.840 -0.017 0.000 0.871 184 L CB 1.346 43.352 42.059 -0.087 0.000 1.487 184 L HN 0.070 nan 8.230 nan 0.000 0.408 185 L N 0.749 121.896 121.223 -0.126 0.000 2.331 185 L HA 0.673 5.013 4.340 0.001 0.000 0.275 185 L C -0.726 175.961 176.870 -0.306 0.000 1.022 185 L CA -0.659 54.135 54.840 -0.076 0.000 0.812 185 L CB 1.483 43.541 42.059 -0.001 0.000 1.257 185 L HN 0.551 nan 8.230 nan 0.000 0.435 186 H N 0.696 119.833 119.070 0.111 0.000 2.961 186 H HA 0.383 4.940 4.556 0.001 0.000 0.371 186 H C -2.533 172.915 175.328 0.200 0.000 1.190 186 H CA -1.675 54.441 56.048 0.113 0.000 1.138 186 H CB 2.527 32.298 29.762 0.016 0.000 1.816 186 H HN 0.313 nan 8.280 nan 0.000 0.551 187 P HA 0.007 nan 4.420 nan 0.000 0.271 187 P C 0.877 178.354 177.300 0.295 0.000 1.218 187 P CA -0.132 63.115 63.100 0.246 0.000 0.780 187 P CB 1.519 33.336 31.700 0.195 0.000 0.901 188 V N 2.241 122.265 119.914 0.183 0.000 2.667 188 V HA -0.075 4.046 4.120 0.001 0.000 0.252 188 V C 1.156 177.364 176.094 0.190 0.000 1.065 188 V CA 1.330 63.744 62.300 0.191 0.000 1.083 188 V CB 0.019 31.907 31.823 0.108 0.000 0.692 188 V HN 0.327 nan 8.190 nan 0.000 0.468 189 V N 1.084 121.051 119.914 0.088 0.000 2.409 189 V HA 0.435 4.555 4.120 0.001 0.000 0.291 189 V C -0.059 176.079 176.094 0.073 0.000 1.020 189 V CA -0.682 61.662 62.300 0.073 0.000 0.848 189 V CB 1.715 33.524 31.823 -0.024 0.000 0.990 189 V HN 0.364 nan 8.190 nan 0.000 0.430 190 R N 2.900 123.416 120.500 0.026 0.000 2.393 190 R HA 0.548 4.889 4.340 0.001 0.000 0.310 190 R C -0.480 175.682 176.300 -0.230 0.000 0.968 190 R CA -0.372 55.630 56.100 -0.162 0.000 0.867 190 R CB 1.470 31.487 30.300 -0.471 0.000 1.124 190 R HN 0.694 nan 8.270 nan 0.000 0.450 191 T N 4.105 118.451 114.554 -0.347 0.000 2.794 191 T HA 0.041 4.392 4.350 0.001 0.000 0.296 191 T C -0.246 174.140 174.700 -0.523 0.000 0.949 191 T CA -0.216 61.636 62.100 -0.413 0.000 1.101 191 T CB 0.214 68.781 68.868 -0.501 0.000 0.905 191 T HN 0.395 nan 8.240 nan 0.000 0.516 192 H N 6.131 124.989 119.070 -0.354 0.000 2.929 192 H HA 0.089 4.646 4.556 0.001 0.000 0.317 192 H C -1.731 173.480 175.328 -0.195 0.000 1.031 192 H CA -1.915 53.974 56.048 -0.266 0.000 1.466 192 H CB 1.378 31.039 29.762 -0.169 0.000 1.482 192 H HN 0.328 nan 8.280 nan 0.000 0.561 193 P HA -0.078 nan 4.420 nan 0.000 0.234 193 P C 0.981 178.435 177.300 0.257 0.000 1.167 193 P CA 0.476 63.691 63.100 0.193 0.000 0.763 193 P CB 0.698 32.477 31.700 0.132 0.000 0.835 194 V N -0.265 119.892 119.914 0.404 0.000 2.854 194 V HA -0.033 4.087 4.120 0.001 0.000 0.236 194 V C 2.475 178.575 176.094 0.009 0.000 1.157 194 V CA 1.614 64.017 62.300 0.172 0.000 1.187 194 V CB -0.805 31.108 31.823 0.149 0.000 0.949 194 V HN 0.168 nan 8.190 nan 0.000 0.488 195 S N 0.571 116.153 115.700 -0.195 0.000 2.470 195 S HA 0.175 4.645 4.470 0.001 0.000 0.225 195 S C 1.773 176.311 174.600 -0.103 0.000 1.006 195 S CA 1.001 59.062 58.200 -0.232 0.000 0.934 195 S CB 0.346 63.283 63.200 -0.439 0.000 0.778 195 S HN 1.341 nan 8.310 nan 0.000 0.517 196 G N 1.166 109.947 108.800 -0.032 0.000 2.168 196 G HA2 -0.286 3.675 3.960 0.001 0.000 0.263 196 G HA3 -0.286 3.675 3.960 0.001 0.000 0.263 196 G C -0.014 174.846 174.900 -0.067 0.000 0.977 196 G CA 0.462 45.549 45.100 -0.022 0.000 0.659 196 G HN 0.597 nan 8.290 nan 0.000 0.533 197 K N 0.386 120.737 120.400 -0.081 0.000 2.185 197 K HA 0.379 4.700 4.320 0.001 0.000 0.271 197 K C 0.492 177.006 176.600 -0.144 0.000 1.013 197 K CA -0.454 55.772 56.287 -0.103 0.000 0.943 197 K CB 0.430 32.869 32.500 -0.103 0.000 0.998 197 K HN 0.143 nan 8.250 nan 0.000 0.468 198 Q N 0.922 120.571 119.800 -0.252 0.000 2.288 198 Q HA 0.448 4.788 4.340 0.001 0.000 0.254 198 Q C -0.743 174.995 176.000 -0.436 0.000 0.932 198 Q CA -0.245 55.281 55.803 -0.461 0.000 0.902 198 Q CB 1.800 29.965 28.738 -0.955 0.000 1.203 198 Q HN 0.661 nan 8.270 nan 0.000 0.415 199 A N 2.629 125.288 122.820 -0.270 0.000 2.549 199 A HA 0.591 4.911 4.320 0.001 0.000 0.297 199 A C -0.845 176.792 177.584 0.089 0.000 1.061 199 A CA -0.744 51.261 52.037 -0.053 0.000 0.690 199 A CB 1.087 20.091 19.000 0.007 0.000 1.287 199 A HN 0.658 nan 8.150 nan 0.000 0.402 200 L N 0.885 122.226 121.223 0.197 0.000 2.456 200 L HA 0.266 4.607 4.340 0.001 0.000 0.272 200 L C -0.181 176.872 176.870 0.306 0.000 1.189 200 L CA 0.305 55.292 54.840 0.246 0.000 0.846 200 L CB 0.415 42.603 42.059 0.215 0.000 1.111 200 L HN 0.756 nan 8.230 nan 0.000 0.475 201 F N 3.771 123.797 119.950 0.125 0.000 2.619 201 F HA 0.319 4.846 4.527 0.001 0.000 0.382 201 F C -0.278 175.666 175.800 0.240 0.000 1.466 201 F CA -0.815 57.269 58.000 0.141 0.000 1.137 201 F CB 0.516 39.561 39.000 0.074 0.000 1.205 201 F HN 0.081 nan 8.300 nan 0.000 0.525 202 V N 0.568 120.545 119.914 0.104 0.000 2.994 202 V HA 0.775 4.895 4.120 0.001 0.000 0.318 202 V C -0.874 175.295 176.094 0.125 0.000 1.085 202 V CA -0.693 61.675 62.300 0.113 0.000 0.998 202 V CB 1.903 33.837 31.823 0.185 0.000 1.063 202 V HN 0.522 nan 8.190 nan 0.000 0.447 203 N N -1.101 117.681 118.700 0.137 0.000 2.371 203 N HA 0.279 5.020 4.740 0.001 0.000 0.280 203 N C 0.060 175.505 175.510 -0.108 0.000 1.084 203 N CA -0.434 52.669 53.050 0.089 0.000 0.892 203 N CB 2.006 40.550 38.487 0.096 0.000 1.653 203 N HN 0.794 nan 8.380 nan 0.000 0.480 204 E N 1.475 121.399 120.200 -0.460 0.000 2.333 204 E HA -0.090 4.261 4.350 0.001 0.000 0.198 204 E C 1.448 177.736 176.600 -0.521 0.000 1.007 204 E CA 1.444 57.215 56.400 -1.049 0.000 0.845 204 E CB -0.330 28.788 29.700 -0.970 0.000 0.766 204 E HN 0.822 nan 8.360 nan 0.000 0.507 205 G N -0.610 107.968 108.800 -0.369 0.000 2.408 205 G HA2 -0.161 3.799 3.960 0.001 0.000 0.215 205 G HA3 -0.161 3.799 3.960 0.001 0.000 0.215 205 G C 0.950 175.430 174.900 -0.701 0.000 1.156 205 G CA 0.406 45.165 45.100 -0.568 0.000 0.793 205 G HN 0.240 nan 8.290 nan 0.000 0.535 206 F N 0.085 120.027 119.950 -0.013 0.000 2.778 206 F HA 0.309 4.837 4.527 0.001 0.000 0.314 206 F C 1.050 176.793 175.800 -0.095 0.000 1.073 206 F CA -0.439 57.582 58.000 0.035 0.000 1.218 206 F CB -0.041 39.108 39.000 0.247 0.000 1.037 206 F HN -0.242 nan 8.300 nan 0.000 0.594 207 T N 1.060 115.570 114.554 -0.074 0.000 2.779 207 T HA 0.215 4.566 4.350 0.001 0.000 0.296 207 T C 1.340 176.087 174.700 0.078 0.000 0.938 207 T CA 0.658 62.654 62.100 -0.173 0.000 1.119 207 T CB 1.073 69.900 68.868 -0.068 0.000 0.891 207 T HN 0.359 nan 8.240 nan 0.000 0.526 208 T N 1.137 115.738 114.554 0.077 0.000 3.018 208 T HA 0.220 4.571 4.350 0.001 0.000 0.246 208 T C 0.603 175.368 174.700 0.108 0.000 1.026 208 T CA -0.421 61.746 62.100 0.111 0.000 1.081 208 T CB 0.299 69.226 68.868 0.098 0.000 0.970 208 T HN 0.732 nan 8.240 nan 0.000 0.475 209 R N 0.102 120.656 120.500 0.090 0.000 2.728 209 R HA 0.449 4.789 4.340 0.001 0.000 0.259 209 R C -2.030 174.309 176.300 0.065 0.000 1.057 209 R CA -0.919 55.223 56.100 0.070 0.000 0.908 209 R CB 0.445 30.783 30.300 0.063 0.000 1.259 209 R HN 0.175 nan 8.270 nan 0.000 0.472 210 I N 3.680 124.276 120.570 0.044 0.000 2.308 210 I HA 0.075 4.245 4.170 0.001 0.000 0.293 210 I C 1.389 177.530 176.117 0.040 0.000 1.078 210 I CA -0.454 60.873 61.300 0.045 0.000 1.292 210 I CB 1.758 39.772 38.000 0.023 0.000 1.423 210 I HN 0.561 nan 8.210 nan 0.000 0.493 211 V N 5.836 125.781 119.914 0.052 0.000 3.141 211 V HA -0.144 3.977 4.120 0.001 0.000 0.265 211 V C 1.246 177.357 176.094 0.029 0.000 1.126 211 V CA 1.723 64.049 62.300 0.043 0.000 1.141 211 V CB -0.346 31.509 31.823 0.052 0.000 0.743 211 V HN 0.708 nan 8.190 nan 0.000 0.492 212 D N 0.102 120.516 120.400 0.023 0.000 2.342 212 D HA 0.162 4.803 4.640 0.001 0.000 0.221 212 D C 0.317 176.616 176.300 -0.003 0.000 1.101 212 D CA 0.579 54.586 54.000 0.011 0.000 0.837 212 D CB 0.749 41.554 40.800 0.010 0.000 0.938 212 D HN 0.530 nan 8.370 nan 0.000 0.508 213 V N -2.545 117.368 119.914 -0.003 0.000 3.158 213 V HA 0.585 4.706 4.120 0.001 0.000 0.311 213 V C 0.455 176.546 176.094 -0.004 0.000 1.181 213 V CA -1.134 61.159 62.300 -0.013 0.000 1.054 213 V CB 1.355 33.162 31.823 -0.026 0.000 1.085 213 V HN 0.024 nan 8.190 nan 0.000 0.446 214 S N -0.737 114.959 115.700 -0.007 0.000 2.596 214 S HA 0.138 4.608 4.470 0.001 0.000 0.260 214 S C 1.006 175.608 174.600 0.004 0.000 1.336 214 S CA 0.843 59.043 58.200 -0.001 0.000 0.993 214 S CB 0.610 63.807 63.200 -0.004 0.000 0.923 214 S HN 1.109 nan 8.310 nan 0.000 0.567 215 E N 0.894 121.100 120.200 0.010 0.000 2.072 215 E HA -0.158 4.193 4.350 0.001 0.000 0.191 215 E C 1.610 178.218 176.600 0.013 0.000 0.985 215 E CA 0.996 57.405 56.400 0.015 0.000 0.801 215 E CB -0.088 29.624 29.700 0.019 0.000 0.750 215 E HN 0.620 nan 8.360 nan 0.000 0.452 216 K N 0.383 120.789 120.400 0.009 0.000 2.116 216 K HA -0.089 4.232 4.320 0.001 0.000 0.203 216 K C 2.061 178.663 176.600 0.004 0.000 1.052 216 K CA 1.001 57.294 56.287 0.009 0.000 0.952 216 K CB -0.043 32.461 32.500 0.008 0.000 0.729 216 K HN 0.257 nan 8.250 nan 0.000 0.446 217 E N 0.793 120.991 120.200 -0.004 0.000 2.077 217 E HA -0.142 4.208 4.350 0.001 0.000 0.193 217 E C 2.102 178.696 176.600 -0.012 0.000 0.989 217 E CA 1.235 57.627 56.400 -0.014 0.000 0.800 217 E CB -0.031 29.653 29.700 -0.026 0.000 0.746 217 E HN 0.134 nan 8.360 nan 0.000 0.452 218 S N 0.697 116.394 115.700 -0.006 0.000 2.368 218 S HA -0.226 4.245 4.470 0.001 0.000 0.225 218 S C 2.026 176.619 174.600 -0.011 0.000 1.030 218 S CA 1.299 59.495 58.200 -0.007 0.000 0.999 218 S CB -0.139 63.065 63.200 0.007 0.000 0.844 218 S HN 0.248 nan 8.310 nan 0.000 0.459 219 E N 0.538 120.740 120.200 0.004 0.000 2.118 219 E HA -0.136 4.215 4.350 0.001 0.000 0.195 219 E C 2.036 178.640 176.600 0.008 0.000 0.992 219 E CA 1.167 57.573 56.400 0.010 0.000 0.804 219 E CB -0.360 29.356 29.700 0.026 0.000 0.741 219 E HN 0.635 nan 8.360 nan 0.000 0.458 220 A N 0.999 123.828 122.820 0.015 0.000 1.929 220 A HA -0.061 4.260 4.320 0.001 0.000 0.216 220 A C 2.292 179.914 177.584 0.064 0.000 1.176 220 A CA 0.706 52.765 52.037 0.037 0.000 0.628 220 A CB -0.474 18.543 19.000 0.028 0.000 0.816 220 A HN 0.261 nan 8.150 nan 0.000 0.444 221 L N -0.597 120.649 121.223 0.038 0.000 2.093 221 L HA -0.139 4.201 4.340 0.001 0.000 0.208 221 L C 2.496 179.373 176.870 0.011 0.000 1.085 221 L CA 0.907 55.799 54.840 0.087 0.000 0.755 221 L CB -0.564 41.517 42.059 0.036 0.000 0.904 221 L HN 0.358 nan 8.230 nan 0.000 0.435 222 L N -0.979 120.148 121.223 -0.160 0.000 2.093 222 L HA -0.151 4.190 4.340 0.001 0.000 0.208 222 L C 2.717 179.232 176.870 -0.592 0.000 1.085 222 L CA 0.935 55.438 54.840 -0.561 0.000 0.755 222 L CB -0.457 41.214 42.059 -0.647 0.000 0.904 222 L HN 0.190 nan 8.230 nan 0.000 0.435 223 S N -0.023 115.564 115.700 -0.188 0.000 2.368 223 S HA -0.197 4.273 4.470 0.001 0.000 0.225 223 S C 1.771 176.369 174.600 -0.003 0.000 1.030 223 S CA 1.375 59.558 58.200 -0.029 0.000 0.999 223 S CB -0.423 62.811 63.200 0.058 0.000 0.844 223 S HN 0.388 nan 8.310 nan 0.000 0.459 224 F N 2.379 122.287 119.950 -0.071 0.000 2.102 224 F HA -0.027 4.501 4.527 0.001 0.000 0.298 224 F C 1.771 177.560 175.800 -0.017 0.000 1.105 224 F CA 1.243 59.221 58.000 -0.036 0.000 1.239 224 F CB -0.451 38.531 39.000 -0.029 0.000 0.991 224 F HN 0.078 nan 8.300 nan 0.000 0.474 225 L N -1.055 120.012 121.223 -0.259 0.000 2.109 225 L HA -0.178 4.163 4.340 0.001 0.000 0.207 225 L C 2.404 179.219 176.870 -0.092 0.000 1.086 225 L CA 0.664 55.364 54.840 -0.234 0.000 0.760 225 L CB -0.794 41.216 42.059 -0.081 0.000 0.910 225 L HN 0.083 nan 8.230 nan 0.000 0.437 226 F N 0.260 120.169 119.950 -0.068 0.000 2.333 226 F HA -0.136 4.392 4.527 0.001 0.000 0.300 226 F C 2.402 178.129 175.800 -0.122 0.000 1.083 226 F CA 0.746 58.708 58.000 -0.065 0.000 1.395 226 F CB -1.138 37.860 39.000 -0.003 0.000 1.056 226 F HN 0.040 nan 8.300 nan 0.000 0.529 227 A N -1.334 121.481 122.820 -0.007 0.000 1.956 227 A HA -0.069 4.252 4.320 0.001 0.000 0.212 227 A C 1.995 179.474 177.584 -0.176 0.000 1.188 227 A CA 0.888 52.875 52.037 -0.083 0.000 0.675 227 A CB -0.914 18.041 19.000 -0.074 0.000 0.845 227 A HN 0.364 nan 8.150 nan 0.000 0.455 228 H N 1.479 120.305 119.070 -0.407 0.000 2.290 228 H HA -0.167 4.390 4.556 0.001 0.000 0.298 228 H C 1.688 176.962 175.328 -0.090 0.000 1.087 228 H CA 2.216 58.044 56.048 -0.367 0.000 1.291 228 H CB -0.403 28.962 29.762 -0.662 0.000 1.369 228 H HN 0.485 nan 8.280 nan 0.000 0.492 229 I N -1.537 118.911 120.570 -0.202 0.000 3.010 229 I HA -0.075 4.096 4.170 0.001 0.000 0.271 229 I C 1.655 177.531 176.117 -0.401 0.000 1.293 229 I CA 1.565 62.740 61.300 -0.208 0.000 1.452 229 I CB -1.058 36.813 38.000 -0.214 0.000 1.082 229 I HN 0.127 nan 8.210 nan 0.000 0.484 230 T N 0.129 114.420 114.554 -0.437 0.000 3.081 230 T HA 0.090 4.440 4.350 0.001 0.000 0.250 230 T C 0.775 175.274 174.700 -0.334 0.000 1.100 230 T CA -0.148 61.663 62.100 -0.481 0.000 1.038 230 T CB -0.221 68.453 68.868 -0.324 0.000 0.962 230 T HN 0.378 nan 8.240 nan 0.000 0.516 231 K N 2.442 122.588 120.400 -0.423 0.000 2.447 231 K HA 0.027 4.347 4.320 0.001 0.000 0.281 231 K C -1.865 174.443 176.600 -0.487 0.000 1.031 231 K CA -1.342 54.613 56.287 -0.554 0.000 1.019 231 K CB 0.930 32.789 32.500 -1.068 0.000 0.918 231 K HN -0.077 nan 8.250 nan 0.000 0.476 232 P HA -0.168 nan 4.420 nan 0.000 0.216 232 P C 0.104 177.327 177.300 -0.128 0.000 1.150 232 P CA 1.263 64.270 63.100 -0.154 0.000 0.843 232 P CB 0.215 31.853 31.700 -0.104 0.000 0.787 233 E N -1.579 118.489 120.200 -0.220 0.000 2.267 233 E HA -0.151 4.199 4.350 0.001 0.000 0.197 233 E C 1.036 177.761 176.600 0.208 0.000 0.998 233 E CA 0.923 57.294 56.400 -0.048 0.000 0.830 233 E CB -0.742 28.933 29.700 -0.040 0.000 0.751 233 E HN 0.305 nan 8.360 nan 0.000 0.491 234 F N 0.605 120.597 119.950 0.070 0.000 2.732 234 F HA 0.217 4.744 4.527 0.001 0.000 0.303 234 F C 0.560 176.425 175.800 0.108 0.000 1.110 234 F CA 0.058 58.100 58.000 0.071 0.000 1.355 234 F CB -0.469 38.474 39.000 -0.094 0.000 1.081 234 F HN -0.058 nan 8.300 nan 0.000 0.565 235 Q N -0.744 119.206 119.800 0.250 0.000 2.633 235 Q HA 0.787 5.128 4.340 0.001 0.000 0.292 235 Q C -1.158 174.989 176.000 0.245 0.000 1.089 235 Q CA -1.115 54.840 55.803 0.255 0.000 0.811 235 Q CB 2.924 31.799 28.738 0.227 0.000 1.472 235 Q HN -0.141 nan 8.270 nan 0.000 0.464 236 V N 0.120 120.221 119.914 0.312 0.000 3.007 236 V HA 0.602 4.723 4.120 0.001 0.000 0.311 236 V C -0.959 175.335 176.094 0.334 0.000 1.120 236 V CA -0.895 61.578 62.300 0.289 0.000 0.980 236 V CB 2.210 34.238 31.823 0.342 0.000 1.033 236 V HN 0.686 nan 8.190 nan 0.000 0.429 237 R N 2.183 122.806 120.500 0.206 0.000 2.561 237 R HA 0.404 4.744 4.340 0.001 0.000 0.297 237 R C -1.770 174.558 176.300 0.047 0.000 0.969 237 R CA -0.528 55.664 56.100 0.153 0.000 0.879 237 R CB 1.695 32.030 30.300 0.059 0.000 1.178 237 R HN 0.862 nan 8.270 nan 0.000 0.445 238 W N 6.288 127.423 121.300 -0.274 0.000 2.529 238 W HA 0.386 5.046 4.660 0.001 0.000 0.321 238 W C -0.968 175.214 176.519 -0.562 0.000 1.047 238 W CA -1.083 55.876 57.345 -0.643 0.000 1.216 238 W CB 1.527 30.348 29.460 -1.065 0.000 1.357 238 W HN 0.486 nan 8.180 nan 0.000 0.489 239 R N 5.679 125.544 120.500 -1.059 0.000 2.215 239 R HA 0.181 4.521 4.340 0.001 0.000 0.336 239 R C -0.780 175.009 176.300 -0.853 0.000 0.996 239 R CA -0.426 55.261 56.100 -0.687 0.000 0.847 239 R CB 0.377 30.391 30.300 -0.476 0.000 1.127 239 R HN 0.452 nan 8.270 nan 0.000 0.465 240 W N 2.886 124.020 121.300 -0.277 0.000 2.170 240 W HA 0.093 4.754 4.660 0.001 0.000 0.342 240 W C 0.517 176.986 176.519 -0.085 0.000 1.294 240 W CA 0.136 57.447 57.345 -0.056 0.000 1.246 240 W CB 0.566 30.078 29.460 0.086 0.000 1.156 240 W HN 0.404 nan 8.180 nan 0.000 0.572 241 Q N 2.416 122.421 119.800 0.342 0.000 2.379 241 Q HA 0.336 4.677 4.340 0.001 0.000 0.278 241 Q C -2.428 173.705 176.000 0.222 0.000 1.068 241 Q CA -2.331 53.580 55.803 0.180 0.000 0.816 241 Q CB 2.443 31.246 28.738 0.108 0.000 1.387 241 Q HN -0.002 nan 8.270 nan 0.000 0.413 242 P HA -0.045 nan 4.420 nan 0.000 0.265 242 P C -0.885 176.488 177.300 0.122 0.000 1.187 242 P CA 0.559 63.713 63.100 0.091 0.000 0.766 242 P CB 0.362 32.089 31.700 0.044 0.000 0.820 243 N N -0.856 117.908 118.700 0.106 0.000 2.741 243 N HA -0.170 4.570 4.740 0.001 0.000 0.251 243 N C -0.520 175.109 175.510 0.197 0.000 1.112 243 N CA 1.084 54.208 53.050 0.122 0.000 0.750 243 N CB -1.701 36.842 38.487 0.094 0.000 1.119 243 N HN 0.501 nan 8.380 nan 0.000 0.561 244 D N 0.528 121.111 120.400 0.305 0.000 2.382 244 D HA 0.268 4.909 4.640 0.001 0.000 0.245 244 D C 0.806 177.336 176.300 0.383 0.000 1.120 244 D CA 0.152 54.418 54.000 0.442 0.000 0.890 244 D CB 0.746 42.039 40.800 0.821 0.000 1.201 244 D HN 0.049 nan 8.370 nan 0.000 0.433 245 I N 1.393 122.140 120.570 0.294 0.000 2.441 245 I HA 0.493 4.664 4.170 0.001 0.000 0.295 245 I C -0.030 176.188 176.117 0.167 0.000 0.994 245 I CA -0.921 60.512 61.300 0.222 0.000 1.144 245 I CB 1.112 39.186 38.000 0.123 0.000 1.314 245 I HN 0.279 nan 8.210 nan 0.000 0.445 246 A N 7.729 130.679 122.820 0.218 0.000 2.355 246 A HA 0.884 5.205 4.320 0.001 0.000 0.317 246 A C -0.797 176.799 177.584 0.021 0.000 1.094 246 A CA -0.478 51.565 52.037 0.010 0.000 0.764 246 A CB 1.255 20.427 19.000 0.286 0.000 1.230 246 A HN 0.595 nan 8.150 nan 0.000 0.448 247 I N 2.095 122.539 120.570 -0.210 0.000 2.478 247 I HA 0.501 4.672 4.170 0.001 0.000 0.287 247 I C -0.935 175.078 176.117 -0.174 0.000 1.042 247 I CA -0.276 60.899 61.300 -0.207 0.000 1.067 247 I CB 1.657 39.491 38.000 -0.276 0.000 1.233 247 I HN 0.965 nan 8.210 nan 0.000 0.431 248 W N 5.206 126.317 121.300 -0.315 0.000 2.975 248 W HA 0.581 5.242 4.660 0.001 0.000 0.342 248 W C -1.171 175.280 176.519 -0.114 0.000 1.168 248 W CA -0.920 56.270 57.345 -0.259 0.000 1.141 248 W CB 0.595 29.928 29.460 -0.211 0.000 1.445 248 W HN 0.265 nan 8.180 nan 0.000 0.560 249 D N 1.863 122.387 120.400 0.207 0.000 2.441 249 D HA 0.047 4.688 4.640 0.001 0.000 0.221 249 D C 0.302 176.807 176.300 0.341 0.000 1.156 249 D CA -0.005 54.079 54.000 0.141 0.000 0.896 249 D CB 0.327 41.196 40.800 0.115 0.000 1.028 249 D HN 0.605 nan 8.370 nan 0.000 0.509 250 N N 2.606 121.490 118.700 0.305 0.000 2.571 250 N HA -0.098 4.642 4.740 0.001 0.000 0.189 250 N C 1.446 177.139 175.510 0.306 0.000 1.154 250 N CA 0.449 53.775 53.050 0.460 0.000 0.907 250 N CB 0.129 38.816 38.487 0.333 0.000 0.977 250 N HN 0.407 nan 8.380 nan 0.000 0.449 251 R N -0.402 120.174 120.500 0.128 0.000 2.317 251 R HA 0.097 4.438 4.340 0.001 0.000 0.208 251 R C 0.406 176.725 176.300 0.032 0.000 0.914 251 R CA 0.838 56.933 56.100 -0.008 0.000 1.060 251 R CB 0.085 30.198 30.300 -0.312 0.000 1.015 251 R HN 0.202 nan 8.270 nan 0.000 0.498 252 V N -2.100 117.917 119.914 0.171 0.000 3.399 252 V HA 0.290 4.410 4.120 0.001 0.000 0.357 252 V C -0.310 175.926 176.094 0.237 0.000 1.480 252 V CA -0.051 62.359 62.300 0.183 0.000 1.263 252 V CB 0.071 31.978 31.823 0.140 0.000 1.103 252 V HN 0.299 nan 8.190 nan 0.000 0.533 253 T N -2.602 112.140 114.554 0.314 0.000 2.838 253 T HA 0.792 5.143 4.350 0.001 0.000 0.292 253 T C -0.920 173.968 174.700 0.314 0.000 1.113 253 T CA -0.575 61.717 62.100 0.319 0.000 1.008 253 T CB 2.895 72.000 68.868 0.395 0.000 1.259 253 T HN 0.390 nan 8.240 nan 0.000 0.520 254 Q N 0.162 120.120 119.800 0.264 0.000 2.451 254 Q HA 0.517 4.858 4.340 0.001 0.000 0.281 254 Q C -1.054 175.030 176.000 0.141 0.000 1.099 254 Q CA -1.115 54.782 55.803 0.157 0.000 0.806 254 Q CB 2.338 31.186 28.738 0.184 0.000 1.419 254 Q HN 0.933 nan 8.270 nan 0.000 0.427 255 H N -0.908 118.015 119.070 -0.246 0.000 2.977 255 H HA 0.550 5.107 4.556 0.001 0.000 0.350 255 H C -1.864 173.098 175.328 -0.609 0.000 1.238 255 H CA -0.775 54.922 56.048 -0.585 0.000 1.124 255 H CB 1.686 30.579 29.762 -1.447 0.000 1.866 255 H HN 0.712 nan 8.280 nan 0.000 0.550 256 Y N 0.576 120.400 120.300 -0.794 0.000 2.433 256 Y HA 0.574 5.125 4.550 0.001 0.000 0.337 256 Y C -1.701 173.900 175.900 -0.497 0.000 1.026 256 Y CA -0.568 57.023 58.100 -0.849 0.000 1.037 256 Y CB 1.915 39.299 38.460 -1.793 0.000 1.245 256 Y HN 1.005 nan 8.280 nan 0.000 0.443 257 A N 5.275 127.902 122.820 -0.322 0.000 2.291 257 A HA 0.497 4.818 4.320 0.001 0.000 0.311 257 A C -0.931 176.589 177.584 -0.107 0.000 1.224 257 A CA -0.882 51.109 52.037 -0.077 0.000 0.821 257 A CB 0.220 19.218 19.000 -0.004 0.000 1.172 257 A HN 0.766 nan 8.150 nan 0.000 0.494 258 N N 1.309 120.069 118.700 0.101 0.000 2.412 258 N HA 0.288 5.028 4.740 0.001 0.000 0.254 258 N C 0.124 175.666 175.510 0.052 0.000 1.232 258 N CA 0.786 53.913 53.050 0.129 0.000 0.880 258 N CB 0.978 39.573 38.487 0.180 0.000 1.076 258 N HN 0.727 nan 8.380 nan 0.000 0.458 259 A N 2.015 124.795 122.820 -0.067 0.000 2.937 259 A HA 0.260 4.581 4.320 0.001 0.000 0.338 259 A C -0.407 177.041 177.584 -0.227 0.000 1.273 259 A CA -0.618 51.270 52.037 -0.248 0.000 0.937 259 A CB -0.249 18.604 19.000 -0.245 0.000 1.133 259 A HN 0.634 nan 8.150 nan 0.000 0.491 260 D N -0.575 119.710 120.400 -0.191 0.000 2.865 260 D HA 0.082 4.722 4.640 0.001 0.000 0.347 260 D C -0.250 176.059 176.300 0.015 0.000 1.498 260 D CA -0.055 53.901 54.000 -0.072 0.000 0.787 260 D CB -0.964 39.847 40.800 0.018 0.000 1.190 260 D HN 0.516 nan 8.370 nan 0.000 0.445 261 Y N -2.459 117.838 120.300 -0.004 0.000 2.515 261 Y HA 0.409 4.960 4.550 0.001 0.000 0.267 261 Y C 0.113 176.012 175.900 -0.002 0.000 1.058 261 Y CA -0.900 57.200 58.100 -0.000 0.000 1.231 261 Y CB 0.067 38.528 38.460 0.002 0.000 1.350 261 Y HN -0.139 nan 8.280 nan 0.000 0.554 262 L N 5.216 126.382 121.223 -0.095 0.000 2.506 262 L HA 0.122 4.462 4.340 0.001 0.000 0.281 262 L C -1.241 175.641 176.870 0.021 0.000 1.228 262 L CA -1.674 53.153 54.840 -0.022 0.000 0.850 262 L CB 0.146 42.130 42.059 -0.125 0.000 1.110 262 L HN 0.225 nan 8.230 nan 0.000 0.496 263 P HA 0.042 nan 4.420 nan 0.000 0.257 263 P C 0.058 177.424 177.300 0.110 0.000 1.325 263 P CA -0.064 63.075 63.100 0.065 0.000 0.850 263 P CB 0.525 32.249 31.700 0.042 0.000 1.324 264 Q N 0.632 120.516 119.800 0.140 0.000 2.584 264 Q HA 0.153 4.494 4.340 0.001 0.000 0.235 264 Q C 0.319 176.426 176.000 0.178 0.000 1.079 264 Q CA 0.142 56.023 55.803 0.130 0.000 0.977 264 Q CB 0.788 29.593 28.738 0.112 0.000 1.293 264 Q HN 0.075 nan 8.270 nan 0.000 0.553 265 R N 0.353 120.912 120.500 0.098 0.000 2.540 265 R HA 0.449 4.789 4.340 0.001 0.000 0.287 265 R C -0.877 175.395 176.300 -0.047 0.000 0.980 265 R CA -0.400 55.758 56.100 0.097 0.000 0.966 265 R CB 1.058 31.404 30.300 0.077 0.000 1.106 265 R HN 0.497 nan 8.270 nan 0.000 0.480 266 R N 4.372 124.825 120.500 -0.079 0.000 2.522 266 R HA 0.382 4.722 4.340 0.001 0.000 0.283 266 R C -1.518 174.682 176.300 -0.166 0.000 1.074 266 R CA -0.498 55.448 56.100 -0.256 0.000 0.925 266 R CB 1.173 31.092 30.300 -0.635 0.000 1.205 266 R HN 0.560 nan 8.270 nan 0.000 0.436 267 I N 5.724 126.184 120.570 -0.184 0.000 2.410 267 I HA 0.402 4.572 4.170 0.001 0.000 0.286 267 I C -0.540 175.426 176.117 -0.252 0.000 1.009 267 I CA -0.787 60.412 61.300 -0.168 0.000 1.111 267 I CB 1.804 39.720 38.000 -0.140 0.000 1.262 267 I HN 0.407 nan 8.210 nan 0.000 0.443 268 M N 4.983 124.457 119.600 -0.210 0.000 2.465 268 M HA 0.482 4.963 4.480 0.001 0.000 0.316 268 M C -0.905 175.381 176.300 -0.023 0.000 1.121 268 M CA -0.671 54.505 55.300 -0.206 0.000 0.934 268 M CB 1.831 34.302 32.600 -0.214 0.000 1.692 268 M HN 0.374 nan 8.290 nan 0.000 0.444 269 H N 1.525 120.571 119.070 -0.041 0.000 2.457 269 H HA 0.589 5.146 4.556 0.001 0.000 0.335 269 H C -0.734 174.612 175.328 0.030 0.000 1.115 269 H CA -0.343 55.706 56.048 0.000 0.000 1.219 269 H CB 1.746 31.516 29.762 0.014 0.000 1.471 269 H HN 0.494 nan 8.280 nan 0.000 0.491 270 R N 1.431 122.031 120.500 0.167 0.000 2.621 270 R HA 0.715 5.055 4.340 0.001 0.000 0.292 270 R C -1.277 175.075 176.300 0.087 0.000 0.969 270 R CA -0.903 55.275 56.100 0.129 0.000 0.887 270 R CB 1.423 31.819 30.300 0.160 0.000 1.180 270 R HN 0.715 nan 8.270 nan 0.000 0.450 271 A N 2.468 125.309 122.820 0.035 0.000 2.318 271 A HA 0.550 4.871 4.320 0.001 0.000 0.324 271 A C -0.899 176.665 177.584 -0.034 0.000 1.170 271 A CA -0.516 51.530 52.037 0.015 0.000 0.810 271 A CB 1.580 20.579 19.000 -0.001 0.000 1.198 271 A HN 0.658 nan 8.150 nan 0.000 0.484 272 T N 2.997 117.566 114.554 0.025 0.000 2.786 272 T HA 0.538 4.888 4.350 0.001 0.000 0.283 272 T C -0.387 174.330 174.700 0.027 0.000 0.992 272 T CA 0.052 62.169 62.100 0.028 0.000 0.954 272 T CB 0.523 69.496 68.868 0.174 0.000 0.934 272 T HN 0.443 nan 8.240 nan 0.000 0.440 273 I N 3.585 124.131 120.570 -0.040 0.000 2.339 273 I HA 0.326 4.497 4.170 0.001 0.000 0.290 273 I C 0.143 176.262 176.117 0.004 0.000 0.994 273 I CA -0.855 60.443 61.300 -0.002 0.000 1.191 273 I CB 1.191 39.174 38.000 -0.029 0.000 1.343 273 I HN 0.393 nan 8.210 nan 0.000 0.458 274 L N 5.444 126.690 121.223 0.038 0.000 2.485 274 L HA 0.262 4.602 4.340 0.001 0.000 0.275 274 L C 0.985 177.861 176.870 0.010 0.000 1.207 274 L CA 0.252 55.103 54.840 0.017 0.000 0.855 274 L CB 0.346 42.431 42.059 0.043 0.000 1.114 274 L HN 0.756 nan 8.230 nan 0.000 0.485 275 G N 1.087 109.877 108.800 -0.017 0.000 3.016 275 G HA2 0.500 4.461 3.960 0.001 0.000 0.270 275 G HA3 0.500 4.461 3.960 0.001 0.000 0.270 275 G C -1.226 173.667 174.900 -0.011 0.000 1.352 275 G CA -0.465 44.625 45.100 -0.017 0.000 1.060 275 G HN 0.632 nan 8.290 nan 0.000 0.538 276 D N -1.238 119.158 120.400 -0.007 0.000 2.589 276 D HA 0.297 4.937 4.640 0.001 0.000 0.268 276 D C -0.242 176.071 176.300 0.022 0.000 1.182 276 D CA -0.800 53.209 54.000 0.016 0.000 1.087 276 D CB 0.759 41.580 40.800 0.036 0.000 1.186 276 D HN 0.353 nan 8.370 nan 0.000 0.620 277 K N 0.573 121.009 120.400 0.060 0.000 2.276 277 K HA 0.264 4.585 4.320 0.001 0.000 0.285 277 K C -2.189 174.495 176.600 0.140 0.000 1.062 277 K CA -1.539 54.804 56.287 0.094 0.000 0.918 277 K CB 0.460 33.015 32.500 0.091 0.000 1.055 277 K HN 0.256 nan 8.250 nan 0.000 0.477 278 P HA 0.037 nan 4.420 nan 0.000 0.268 278 P C -1.017 176.360 177.300 0.128 0.000 1.205 278 P CA 0.096 63.159 63.100 -0.062 0.000 0.771 278 P CB 0.190 31.740 31.700 -0.249 0.000 0.858 279 F N 1.066 120.990 119.950 -0.043 0.000 2.692 279 F HA 0.727 5.254 4.527 0.001 0.000 0.320 279 F C -1.641 174.201 175.800 0.071 0.000 1.123 279 F CA -1.595 56.422 58.000 0.027 0.000 0.961 279 F CB 1.283 40.283 39.000 0.001 0.000 1.383 279 F HN 0.228 nan 8.300 nan 0.000 0.483 280 Y N 0.647 121.015 120.300 0.114 0.000 2.425 280 Y HA 0.835 5.385 4.550 0.001 0.000 0.344 280 Y C -0.872 175.147 175.900 0.199 0.000 0.969 280 Y CA -0.776 57.334 58.100 0.017 0.000 1.052 280 Y CB 1.546 40.029 38.460 0.039 0.000 1.215 280 Y HN 1.181 nan 8.280 nan 0.000 0.451 281 R N 3.001 123.049 120.500 -0.754 0.000 2.548 281 R HA 0.879 5.219 4.340 0.001 0.000 0.280 281 R C -0.979 174.836 176.300 -0.809 0.000 1.061 281 R CA -0.358 55.395 56.100 -0.577 0.000 0.915 281 R CB 0.586 30.842 30.300 -0.073 0.000 1.210 281 R HN 1.304 nan 8.270 nan 0.000 0.442 282 A N 0.000 122.473 122.820 -0.579 0.000 2.254 282 A HA 0.000 4.321 4.320 0.001 0.000 0.244 282 A CA 0.000 51.883 52.037 -0.257 0.000 0.836 282 A CB 0.000 18.971 19.000 -0.048 0.000 0.831 282 A HN 0.000 nan 8.150 nan 0.000 0.486