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 3dkw_1_J DATA FIRST_RESID 1 DATA SEQUENCE MEFQRVHQQL LQSHHLFEPL SPVQLQELLA SSDLVNLDKG AYVFRQGEPA DATA SEQUENCE HAFYYLISGC VKIYRLTPEG QEKILEVTNE RNTFAEAMMF MDTPNYVATA DATA SEQUENCE QAVVPSQLFR FSNKAYLRQL QDNTPLALAL LAKLSTRLHQ RIDEIETLSL DATA SEQUENCE KNATHRVVRY LLTLAAHAPG ENCRVEIPVA KQLVAGHLSI QPETFSRIMH DATA SEQUENCE RLGDEGIIHL DGREISILDR ERLECFE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.362 176.300 0.103 0.000 1.140 1 M CA 0.000 55.373 55.300 0.122 0.000 0.988 1 M CB 0.000 32.642 32.600 0.070 0.000 1.302 2 E N 0.084 120.335 120.200 0.085 0.000 2.415 2 E HA 0.243 4.594 4.350 0.001 0.000 0.197 2 E C 0.756 177.309 176.600 -0.078 0.000 1.007 2 E CA 0.642 57.012 56.400 -0.050 0.000 0.890 2 E CB 0.235 29.829 29.700 -0.176 0.000 0.891 2 E HN 0.484 nan 8.360 nan 0.000 0.496 3 F N 0.842 120.830 119.950 0.064 0.000 2.016 3 F HA -0.159 4.368 4.527 0.001 0.000 0.290 3 F C 2.055 177.907 175.800 0.086 0.000 1.166 3 F CA 1.368 59.426 58.000 0.097 0.000 1.156 3 F CB -0.355 38.734 39.000 0.149 0.000 0.995 3 F HN -0.091 nan 8.300 nan 0.000 0.477 4 Q N -0.776 119.217 119.800 0.322 0.000 2.576 4 Q HA -0.343 3.997 4.340 0.001 0.000 0.198 4 Q C 1.446 177.542 176.000 0.159 0.000 2.845 4 Q CA 2.503 58.416 55.803 0.185 0.000 0.325 4 Q CB -1.163 27.644 28.738 0.115 0.000 0.538 4 Q HN 0.397 nan 8.270 nan 0.000 0.423 5 R N -0.457 120.126 120.500 0.138 0.000 2.344 5 R HA 0.390 4.730 4.340 0.001 0.000 0.209 5 R C 1.819 178.187 176.300 0.114 0.000 0.886 5 R CA 0.638 56.797 56.100 0.098 0.000 1.040 5 R CB 0.474 30.813 30.300 0.065 0.000 1.114 5 R HN 0.248 nan 8.270 nan 0.000 0.547 6 V N 0.789 120.808 119.914 0.175 0.000 3.217 6 V HA -0.122 3.998 4.120 0.001 0.000 0.264 6 V C 1.364 177.617 176.094 0.265 0.000 1.135 6 V CA 1.681 64.097 62.300 0.193 0.000 1.142 6 V CB -0.227 31.711 31.823 0.191 0.000 0.754 6 V HN 0.303 nan 8.190 nan 0.000 0.484 7 H N -0.264 118.892 119.070 0.143 0.000 2.582 7 H HA 0.215 4.771 4.556 0.000 0.000 0.269 7 H C 2.076 177.303 175.328 -0.168 0.000 0.962 7 H CA 1.042 57.067 56.048 -0.039 0.000 1.230 7 H CB 0.248 29.875 29.762 -0.225 0.000 1.445 7 H HN 0.501 nan 8.280 nan 0.000 0.528 8 Q N -0.525 119.194 119.800 -0.134 0.000 2.472 8 Q HA -0.078 4.262 4.340 0.001 0.000 0.208 8 Q C 1.405 177.302 176.000 -0.171 0.000 0.958 8 Q CA 0.590 56.271 55.803 -0.203 0.000 0.932 8 Q CB 0.411 29.099 28.738 -0.084 0.000 1.007 8 Q HN 0.367 nan 8.270 nan 0.000 0.508 9 Q N 0.776 120.507 119.800 -0.115 0.000 2.200 9 Q HA -0.006 4.334 4.340 0.001 0.000 0.197 9 Q C 1.898 177.853 176.000 -0.076 0.000 0.953 9 Q CA 0.700 56.466 55.803 -0.061 0.000 0.851 9 Q CB 0.167 28.904 28.738 -0.002 0.000 0.938 9 Q HN 0.494 nan 8.270 nan 0.000 0.488 10 L N -2.135 119.028 121.223 -0.099 0.000 2.313 10 L HA 0.110 4.450 4.340 0.001 0.000 0.214 10 L C 1.696 178.478 176.870 -0.147 0.000 1.119 10 L CA 0.828 55.633 54.840 -0.059 0.000 0.809 10 L CB -0.453 41.622 42.059 0.026 0.000 0.933 10 L HN 0.097 nan 8.230 nan 0.000 0.449 11 L N 0.149 121.147 121.223 -0.375 0.000 2.291 11 L HA -0.075 4.265 4.340 0.001 0.000 0.214 11 L C 2.733 179.504 176.870 -0.164 0.000 1.120 11 L CA 0.891 55.423 54.840 -0.512 0.000 0.799 11 L CB -0.451 40.992 42.059 -1.025 0.000 0.925 11 L HN 0.444 nan 8.230 nan 0.000 0.446 12 Q N 0.233 119.969 119.800 -0.106 0.000 2.437 12 Q HA -0.160 4.181 4.340 0.001 0.000 0.210 12 Q C 2.089 178.112 176.000 0.038 0.000 0.972 12 Q CA 1.478 57.274 55.803 -0.012 0.000 0.903 12 Q CB 0.172 28.897 28.738 -0.021 0.000 0.967 12 Q HN 0.580 nan 8.270 nan 0.000 0.486 13 S N -1.422 114.308 115.700 0.049 0.000 2.478 13 S HA -0.023 4.447 4.470 0.001 0.000 0.222 13 S C 0.766 175.441 174.600 0.124 0.000 1.008 13 S CA -0.307 57.943 58.200 0.083 0.000 0.928 13 S CB -0.202 63.051 63.200 0.088 0.000 0.781 13 S HN 0.409 nan 8.310 nan 0.000 0.518 14 H N 2.002 121.102 119.070 0.051 0.000 2.629 14 H HA 0.130 4.686 4.556 0.000 0.000 0.357 14 H C 1.446 176.784 175.328 0.017 0.000 1.121 14 H CA 0.841 56.919 56.048 0.050 0.000 1.406 14 H CB 0.854 30.649 29.762 0.054 0.000 1.456 14 H HN 0.585 nan 8.280 nan 0.000 0.579 15 H N 2.526 121.442 119.070 -0.256 0.000 2.423 15 H HA -0.054 4.503 4.556 0.000 0.000 0.297 15 H C 1.921 177.250 175.328 0.001 0.000 1.075 15 H CA 1.267 57.247 56.048 -0.114 0.000 1.342 15 H CB -0.083 29.567 29.762 -0.186 0.000 1.395 15 H HN 0.459 nan 8.280 nan 0.000 0.530 16 L N -0.735 120.371 121.223 -0.194 0.000 2.217 16 L HA -0.010 4.330 4.340 0.001 0.000 0.211 16 L C 0.932 177.582 176.870 -0.367 0.000 1.107 16 L CA 0.866 55.567 54.840 -0.232 0.000 0.783 16 L CB -0.123 41.626 42.059 -0.517 0.000 0.919 16 L HN 0.266 nan 8.230 nan 0.000 0.442 17 F N -1.088 118.868 119.950 0.010 0.000 2.639 17 F HA 0.136 4.664 4.527 0.001 0.000 0.302 17 F C 1.951 177.723 175.800 -0.046 0.000 1.097 17 F CA -0.184 57.779 58.000 -0.062 0.000 1.294 17 F CB -0.007 38.877 39.000 -0.192 0.000 1.027 17 F HN -0.030 nan 8.300 nan 0.000 0.550 18 E N 1.470 121.733 120.200 0.106 0.000 2.051 18 E HA -0.061 4.289 4.350 0.001 0.000 0.189 18 E C -0.564 176.059 176.600 0.038 0.000 0.979 18 E CA 0.740 57.182 56.400 0.070 0.000 0.803 18 E CB -0.968 28.771 29.700 0.065 0.000 0.761 18 E HN 0.219 nan 8.360 nan 0.000 0.451 19 P HA 0.023 nan 4.420 nan 0.000 0.245 19 P C -0.078 177.214 177.300 -0.012 0.000 1.212 19 P CA 0.469 63.571 63.100 0.003 0.000 0.774 19 P CB 0.053 31.752 31.700 -0.002 0.000 0.999 20 L N 0.525 121.746 121.223 -0.005 0.000 2.334 20 L HA 0.241 4.581 4.340 0.001 0.000 0.277 20 L C 1.027 177.894 176.870 -0.004 0.000 1.075 20 L CA -0.746 54.084 54.840 -0.016 0.000 0.804 20 L CB 1.097 43.154 42.059 -0.003 0.000 1.174 20 L HN -0.052 nan 8.230 nan 0.000 0.438 21 S N 1.649 117.341 115.700 -0.014 0.000 2.580 21 S HA 0.249 4.719 4.470 0.001 0.000 0.274 21 S C -1.945 172.652 174.600 -0.004 0.000 1.329 21 S CA -1.175 57.020 58.200 -0.009 0.000 1.036 21 S CB 1.153 64.345 63.200 -0.013 0.000 0.919 21 S HN 0.405 nan 8.310 nan 0.000 0.515 22 P HA -0.104 nan 4.420 nan 0.000 0.217 22 P C 1.366 178.666 177.300 -0.000 0.000 1.148 22 P CA 0.678 63.776 63.100 -0.003 0.000 0.828 22 P CB -0.088 31.611 31.700 -0.002 0.000 0.783 23 V N -0.671 119.243 119.914 -0.000 0.000 2.453 23 V HA -0.199 3.922 4.120 0.001 0.000 0.247 23 V C 2.319 178.414 176.094 0.002 0.000 1.048 23 V CA 1.708 64.009 62.300 0.002 0.000 1.049 23 V CB -1.184 30.639 31.823 -0.000 0.000 0.672 23 V HN 0.162 nan 8.190 nan 0.000 0.457 24 Q N -0.776 119.021 119.800 -0.005 0.000 2.331 24 Q HA -0.022 4.318 4.340 0.001 0.000 0.203 24 Q C 2.102 178.105 176.000 0.004 0.000 0.944 24 Q CA 0.746 56.543 55.803 -0.010 0.000 0.892 24 Q CB -0.019 28.701 28.738 -0.030 0.000 0.983 24 Q HN 0.506 nan 8.270 nan 0.000 0.482 25 L N 0.560 121.789 121.223 0.010 0.000 2.109 25 L HA -0.143 4.197 4.340 0.001 0.000 0.207 25 L C 2.271 179.153 176.870 0.020 0.000 1.086 25 L CA 1.699 56.552 54.840 0.021 0.000 0.760 25 L CB -0.170 41.889 42.059 -0.000 0.000 0.910 25 L HN 0.146 nan 8.230 nan 0.000 0.437 26 Q N -0.720 119.091 119.800 0.019 0.000 2.167 26 Q HA -0.252 4.088 4.340 0.001 0.000 0.202 26 Q C 2.107 178.137 176.000 0.050 0.000 0.970 26 Q CA 1.628 57.451 55.803 0.034 0.000 0.855 26 Q CB -0.008 28.747 28.738 0.029 0.000 0.911 26 Q HN 0.645 nan 8.270 nan 0.000 0.438 27 E N -0.176 120.049 120.200 0.042 0.000 2.106 27 E HA -0.191 4.159 4.350 0.001 0.000 0.192 27 E C 1.847 178.490 176.600 0.072 0.000 0.984 27 E CA 0.744 57.171 56.400 0.046 0.000 0.806 27 E CB 0.075 29.792 29.700 0.028 0.000 0.750 27 E HN 0.296 nan 8.360 nan 0.000 0.458 28 L N 0.468 121.743 121.223 0.087 0.000 2.240 28 L HA 0.003 4.343 4.340 0.001 0.000 0.211 28 L C 1.871 178.865 176.870 0.206 0.000 1.106 28 L CA 1.005 55.932 54.840 0.145 0.000 0.793 28 L CB 0.052 42.206 42.059 0.158 0.000 0.927 28 L HN 0.165 nan 8.230 nan 0.000 0.446 29 L N -0.881 120.437 121.223 0.159 0.000 2.478 29 L HA 0.009 4.349 4.340 0.001 0.000 0.223 29 L C 2.424 179.397 176.870 0.171 0.000 1.140 29 L CA 0.607 55.567 54.840 0.200 0.000 0.842 29 L CB -0.600 41.536 42.059 0.128 0.000 0.953 29 L HN 0.330 nan 8.230 nan 0.000 0.452 30 A N -0.003 122.893 122.820 0.127 0.000 1.968 30 A HA -0.139 4.181 4.320 0.001 0.000 0.217 30 A C 2.284 179.919 177.584 0.085 0.000 1.169 30 A CA 1.604 53.698 52.037 0.095 0.000 0.638 30 A CB -0.312 18.730 19.000 0.071 0.000 0.812 30 A HN 0.460 nan 8.150 nan 0.000 0.446 31 S N 0.264 116.024 115.700 0.100 0.000 2.634 31 S HA 0.169 4.639 4.470 0.001 0.000 0.221 31 S C 0.637 175.264 174.600 0.045 0.000 0.952 31 S CA 0.234 58.474 58.200 0.068 0.000 0.930 31 S CB -0.778 62.466 63.200 0.073 0.000 0.780 31 S HN 0.628 nan 8.310 nan 0.000 0.498 32 S N 1.657 117.407 115.700 0.083 0.000 2.528 32 S HA 0.448 4.919 4.470 0.001 0.000 0.277 32 S C -0.902 173.623 174.600 -0.125 0.000 1.297 32 S CA -0.645 57.547 58.200 -0.013 0.000 1.052 32 S CB 0.580 63.912 63.200 0.219 0.000 0.917 32 S HN 0.248 nan 8.310 nan 0.000 0.492 33 D N 1.653 121.875 120.400 -0.297 0.000 2.362 33 D HA 0.399 5.040 4.640 0.001 0.000 0.247 33 D C -0.782 175.195 176.300 -0.537 0.000 1.050 33 D CA -0.508 53.308 54.000 -0.307 0.000 0.839 33 D CB 1.706 42.383 40.800 -0.204 0.000 1.283 33 D HN 0.484 nan 8.370 nan 0.000 0.477 34 L N 2.543 123.470 121.223 -0.493 0.000 2.264 34 L HA 0.398 4.739 4.340 0.001 0.000 0.289 34 L C -1.182 175.520 176.870 -0.279 0.000 1.044 34 L CA -0.426 54.069 54.840 -0.574 0.000 0.807 34 L CB 1.226 43.049 42.059 -0.392 0.000 1.192 34 L HN 0.122 nan 8.230 nan 0.000 0.425 35 V N 5.023 124.800 119.914 -0.228 0.000 2.409 35 V HA 0.427 4.547 4.120 0.001 0.000 0.290 35 V C -0.627 175.425 176.094 -0.069 0.000 1.017 35 V CA -0.717 61.523 62.300 -0.100 0.000 0.841 35 V CB 1.493 33.296 31.823 -0.032 0.000 1.003 35 V HN 0.716 nan 8.190 nan 0.000 0.426 36 N N 5.424 124.092 118.700 -0.054 0.000 2.767 36 N HA 0.459 5.199 4.740 0.001 0.000 0.238 36 N C -0.419 175.071 175.510 -0.033 0.000 1.083 36 N CA -0.195 52.834 53.050 -0.035 0.000 0.964 36 N CB 0.777 39.247 38.487 -0.029 0.000 1.252 36 N HN 0.576 nan 8.380 nan 0.000 0.512 37 L N 0.351 121.552 121.223 -0.037 0.000 2.439 37 L HA 0.237 4.578 4.340 0.001 0.000 0.269 37 L C 1.057 177.897 176.870 -0.049 0.000 1.179 37 L CA -0.190 54.621 54.840 -0.047 0.000 0.828 37 L CB 0.492 42.511 42.059 -0.067 0.000 1.106 37 L HN 0.369 nan 8.230 nan 0.000 0.467 38 D N 1.030 121.398 120.400 -0.054 0.000 2.541 38 D HA 0.218 4.858 4.640 0.001 0.000 0.276 38 D C -0.398 175.857 176.300 -0.075 0.000 1.190 38 D CA -0.496 53.472 54.000 -0.054 0.000 1.095 38 D CB 0.769 41.543 40.800 -0.043 0.000 1.173 38 D HN 0.251 nan 8.370 nan 0.000 0.604 39 K N -0.419 119.938 120.400 -0.071 0.000 2.322 39 K HA 0.448 4.768 4.320 0.001 0.000 0.283 39 K C 0.514 177.045 176.600 -0.116 0.000 1.042 39 K CA 0.391 56.626 56.287 -0.088 0.000 0.958 39 K CB 0.710 33.169 32.500 -0.068 0.000 0.984 39 K HN 0.620 nan 8.250 nan 0.000 0.473 40 G N 1.431 110.131 108.800 -0.166 0.000 2.198 40 G HA2 -0.284 3.676 3.960 0.001 0.000 0.260 40 G HA3 -0.284 3.676 3.960 0.001 0.000 0.260 40 G C 0.008 174.710 174.900 -0.330 0.000 1.025 40 G CA 0.207 45.160 45.100 -0.244 0.000 0.769 40 G HN 0.780 nan 8.290 nan 0.000 0.507 41 A N -0.453 122.198 122.820 -0.282 0.000 2.301 41 A HA 0.788 5.108 4.320 0.001 0.000 0.312 41 A C -0.222 177.169 177.584 -0.323 0.000 1.182 41 A CA -0.620 51.282 52.037 -0.225 0.000 0.826 41 A CB 0.727 19.660 19.000 -0.112 0.000 1.134 41 A HN 0.543 nan 8.150 nan 0.000 0.501 42 Y N 1.604 121.851 120.300 -0.089 0.000 2.310 42 Y HA 0.330 4.881 4.550 0.001 0.000 0.326 42 Y C 1.358 177.147 175.900 -0.185 0.000 1.151 42 Y CA -0.222 57.794 58.100 -0.139 0.000 1.195 42 Y CB 1.473 39.868 38.460 -0.108 0.000 1.210 42 Y HN 0.358 nan 8.280 nan 0.000 0.483 43 V N 2.305 122.117 119.914 -0.169 0.000 2.374 43 V HA -0.033 4.087 4.120 0.001 0.000 0.241 43 V C -0.345 175.661 176.094 -0.145 0.000 1.034 43 V CA 0.954 63.083 62.300 -0.285 0.000 1.037 43 V CB -0.329 31.230 31.823 -0.441 0.000 0.682 43 V HN 0.663 nan 8.190 nan 0.000 0.463 44 F N -1.620 118.217 119.950 -0.189 0.000 2.622 44 F HA 0.702 5.229 4.527 0.001 0.000 0.318 44 F C -0.647 175.020 175.800 -0.223 0.000 1.135 44 F CA -1.526 56.327 58.000 -0.246 0.000 1.015 44 F CB 0.835 39.497 39.000 -0.563 0.000 1.275 44 F HN -0.271 nan 8.300 nan 0.000 0.457 45 R N 1.570 122.077 120.500 0.011 0.000 2.528 45 R HA 0.307 4.648 4.340 0.001 0.000 0.271 45 R C -0.453 175.905 176.300 0.097 0.000 1.056 45 R CA -0.989 55.084 56.100 -0.045 0.000 1.117 45 R CB 1.163 31.408 30.300 -0.092 0.000 1.085 45 R HN 0.850 nan 8.270 nan 0.000 0.530 46 Q N 0.470 120.295 119.800 0.043 0.000 2.296 46 Q HA 0.203 4.544 4.340 0.001 0.000 0.262 46 Q C 0.157 176.227 176.000 0.115 0.000 0.981 46 Q CA 0.792 56.665 55.803 0.117 0.000 0.905 46 Q CB 0.713 29.478 28.738 0.045 0.000 1.186 46 Q HN 0.884 nan 8.270 nan 0.000 0.399 47 G N 3.411 112.307 108.800 0.160 0.000 2.135 47 G HA2 -0.181 3.779 3.960 0.001 0.000 0.183 47 G HA3 -0.181 3.779 3.960 0.001 0.000 0.183 47 G C -0.555 174.421 174.900 0.127 0.000 1.004 47 G CA -0.154 45.011 45.100 0.109 0.000 0.677 47 G HN 0.607 nan 8.290 nan 0.000 0.512 48 E N 0.323 120.654 120.200 0.218 0.000 2.227 48 E HA 0.454 4.804 4.350 0.001 0.000 0.268 48 E C -2.712 173.993 176.600 0.176 0.000 0.907 48 E CA -2.389 54.149 56.400 0.230 0.000 0.786 48 E CB 2.143 32.026 29.700 0.306 0.000 1.191 48 E HN 0.010 nan 8.360 nan 0.000 0.411 49 P HA -0.049 nan 4.420 nan 0.000 0.258 49 P C -1.228 176.024 177.300 -0.080 0.000 1.187 49 P CA 0.307 63.432 63.100 0.042 0.000 0.767 49 P CB 0.303 32.144 31.700 0.235 0.000 0.770 50 A N 4.023 126.500 122.820 -0.572 0.000 2.302 50 A HA 0.297 4.617 4.320 0.001 0.000 0.295 50 A C 0.316 177.487 177.584 -0.689 0.000 1.235 50 A CA -0.003 51.512 52.037 -0.870 0.000 0.876 50 A CB -0.255 17.958 19.000 -1.311 0.000 1.133 50 A HN 0.643 nan 8.150 nan 0.000 0.533 51 H N 0.996 119.997 119.070 -0.116 0.000 3.650 51 H HA 0.425 4.981 4.556 0.000 0.000 0.260 51 H C -0.086 175.216 175.328 -0.044 0.000 1.194 51 H CA 0.804 56.814 56.048 -0.064 0.000 1.135 51 H CB 0.900 30.641 29.762 -0.035 0.000 1.612 51 H HN 0.829 nan 8.280 nan 0.000 0.703 52 A N 1.269 124.107 122.820 0.030 0.000 2.513 52 A HA 0.473 4.793 4.320 0.001 0.000 0.296 52 A C -1.073 176.388 177.584 -0.204 0.000 1.052 52 A CA -0.764 51.203 52.037 -0.118 0.000 0.714 52 A CB 0.970 19.810 19.000 -0.266 0.000 1.279 52 A HN 0.163 nan 8.150 nan 0.000 0.397 53 F N 0.339 120.108 119.950 -0.300 0.000 2.408 53 F HA 0.909 5.436 4.527 0.000 0.000 0.325 53 F C -1.023 174.519 175.800 -0.431 0.000 1.082 53 F CA -1.346 56.479 58.000 -0.292 0.000 1.032 53 F CB 0.570 39.452 39.000 -0.196 0.000 1.259 53 F HN 0.454 nan 8.300 nan 0.000 0.503 54 Y N 0.864 121.003 120.300 -0.269 0.000 2.446 54 Y HA 0.429 4.980 4.550 0.001 0.000 0.345 54 Y C -1.222 174.616 175.900 -0.104 0.000 0.984 54 Y CA -1.120 56.790 58.100 -0.317 0.000 1.058 54 Y CB 1.691 39.937 38.460 -0.357 0.000 1.220 54 Y HN 0.720 nan 8.280 nan 0.000 0.455 55 Y N 3.996 124.415 120.300 0.199 0.000 2.328 55 Y HA 0.581 5.131 4.550 0.000 0.000 0.336 55 Y C -1.536 174.561 175.900 0.329 0.000 0.960 55 Y CA -1.281 56.999 58.100 0.300 0.000 1.134 55 Y CB 0.959 39.648 38.460 0.381 0.000 1.166 55 Y HN 0.638 nan 8.280 nan 0.000 0.464 56 L N 7.762 128.848 121.223 -0.228 0.000 2.290 56 L HA 0.367 4.707 4.340 0.001 0.000 0.284 56 L C -0.068 176.539 176.870 -0.438 0.000 1.078 56 L CA 0.404 55.155 54.840 -0.148 0.000 0.815 56 L CB 0.619 42.713 42.059 0.058 0.000 1.162 56 L HN 0.895 nan 8.230 nan 0.000 0.435 57 I N 1.792 122.290 120.570 -0.121 0.000 2.512 57 I HA 0.082 4.252 4.170 0.001 0.000 0.247 57 I C 0.263 176.397 176.117 0.029 0.000 1.094 57 I CA 0.630 61.931 61.300 0.001 0.000 1.427 57 I CB -0.048 38.077 38.000 0.208 0.000 1.149 57 I HN 0.743 nan 8.210 nan 0.000 0.438 58 S N 0.136 115.860 115.700 0.039 0.000 2.566 58 S HA 0.775 5.245 4.470 0.001 0.000 0.273 58 S C -0.449 174.162 174.600 0.018 0.000 1.157 58 S CA -0.078 58.142 58.200 0.035 0.000 0.938 58 S CB 1.969 65.200 63.200 0.052 0.000 1.087 58 S HN 0.636 nan 8.310 nan 0.000 0.474 59 G N 0.191 108.994 108.800 0.005 0.000 2.270 59 G HA2 0.313 4.273 3.960 0.001 0.000 0.268 59 G HA3 0.313 4.273 3.960 0.001 0.000 0.268 59 G C -1.114 173.772 174.900 -0.024 0.000 1.312 59 G CA -0.139 44.954 45.100 -0.011 0.000 1.050 59 G HN 1.906 nan 8.290 nan 0.000 0.474 60 C N -0.100 119.172 119.300 -0.047 0.000 2.642 60 C HA 0.735 5.195 4.460 0.001 0.000 0.344 60 C C -0.694 174.226 174.990 -0.115 0.000 1.110 60 C CA -0.183 58.794 59.018 -0.069 0.000 1.298 60 C CB 0.491 28.195 27.740 -0.061 0.000 1.827 60 C HN 1.141 nan 8.230 nan 0.000 0.467 61 V N 7.082 126.892 119.914 -0.174 0.000 2.483 61 V HA 0.509 4.630 4.120 0.001 0.000 0.297 61 V C -0.232 175.673 176.094 -0.314 0.000 1.027 61 V CA -0.495 61.637 62.300 -0.280 0.000 0.855 61 V CB 1.765 33.334 31.823 -0.423 0.000 0.995 61 V HN 0.882 nan 8.190 nan 0.000 0.424 62 K N 5.212 125.477 120.400 -0.225 0.000 2.123 62 K HA 0.819 5.140 4.320 0.001 0.000 0.259 62 K C -1.173 175.353 176.600 -0.124 0.000 0.960 62 K CA -0.674 55.530 56.287 -0.139 0.000 0.872 62 K CB 2.251 34.721 32.500 -0.050 0.000 1.079 62 K HN 0.527 nan 8.250 nan 0.000 0.440 63 I N 3.548 124.072 120.570 -0.076 0.000 2.389 63 I HA 0.317 4.488 4.170 0.001 0.000 0.288 63 I C -1.121 175.025 176.117 0.049 0.000 0.999 63 I CA -1.140 60.114 61.300 -0.077 0.000 1.129 63 I CB 0.908 38.887 38.000 -0.035 0.000 1.288 63 I HN 0.717 nan 8.210 nan 0.000 0.444 64 Y N 4.134 124.414 120.300 -0.033 0.000 2.536 64 Y HA 0.788 5.338 4.550 0.001 0.000 0.347 64 Y C -0.716 175.199 175.900 0.024 0.000 1.000 64 Y CA -1.381 56.717 58.100 -0.004 0.000 1.051 64 Y CB 1.111 39.561 38.460 -0.016 0.000 1.259 64 Y HN 0.373 nan 8.280 nan 0.000 0.468 65 R N 1.838 122.432 120.500 0.157 0.000 2.720 65 R HA 0.630 4.970 4.340 0.001 0.000 0.272 65 R C -1.288 175.116 176.300 0.172 0.000 0.991 65 R CA -1.063 55.095 56.100 0.097 0.000 1.010 65 R CB 1.692 32.041 30.300 0.081 0.000 1.141 65 R HN 0.702 nan 8.270 nan 0.000 0.494 66 L N 2.000 123.294 121.223 0.119 0.000 2.260 66 L HA 0.263 4.604 4.340 0.001 0.000 0.289 66 L C 0.405 177.325 176.870 0.083 0.000 1.057 66 L CA -0.467 54.447 54.840 0.123 0.000 0.811 66 L CB 1.181 43.298 42.059 0.097 0.000 1.184 66 L HN 0.724 nan 8.230 nan 0.000 0.429 67 T N -0.332 114.267 114.554 0.075 0.000 2.875 67 T HA 0.350 4.700 4.350 0.001 0.000 0.284 67 T C -1.772 172.952 174.700 0.040 0.000 0.995 67 T CA -1.879 60.252 62.100 0.051 0.000 1.060 67 T CB 1.631 70.525 68.868 0.043 0.000 0.967 67 T HN 0.279 nan 8.240 nan 0.000 0.476 68 P HA -0.095 nan 4.420 nan 0.000 0.218 68 P C 1.519 178.831 177.300 0.021 0.000 1.148 68 P CA 0.832 63.947 63.100 0.026 0.000 0.822 68 P CB 0.152 31.865 31.700 0.022 0.000 0.784 69 E N -1.035 119.177 120.200 0.020 0.000 2.110 69 E HA -0.047 4.304 4.350 0.001 0.000 0.193 69 E C 1.407 178.015 176.600 0.013 0.000 0.988 69 E CA 1.579 57.987 56.400 0.014 0.000 0.804 69 E CB -0.702 29.005 29.700 0.012 0.000 0.745 69 E HN 0.325 nan 8.360 nan 0.000 0.458 70 G N 1.148 109.959 108.800 0.017 0.000 2.338 70 G HA2 -0.144 3.817 3.960 0.001 0.000 0.115 70 G HA3 -0.144 3.817 3.960 0.001 0.000 0.115 70 G C -0.335 174.569 174.900 0.007 0.000 1.053 70 G CA -0.328 44.780 45.100 0.014 0.000 0.733 70 G HN 0.160 nan 8.290 nan 0.000 0.482 71 Q N -0.556 119.252 119.800 0.013 0.000 2.451 71 Q HA 0.568 4.909 4.340 0.001 0.000 0.281 71 Q C -0.685 175.323 176.000 0.013 0.000 1.099 71 Q CA -0.861 54.942 55.803 -0.001 0.000 0.806 71 Q CB 2.071 30.809 28.738 -0.000 0.000 1.419 71 Q HN 0.338 nan 8.270 nan 0.000 0.427 72 E N 1.555 121.734 120.200 -0.034 0.000 2.042 72 E HA 0.114 4.465 4.350 0.001 0.000 0.260 72 E C -0.974 175.645 176.600 0.032 0.000 0.975 72 E CA -0.309 56.072 56.400 -0.030 0.000 0.799 72 E CB 0.753 30.229 29.700 -0.374 0.000 1.131 72 E HN 0.144 nan 8.360 nan 0.000 0.423 73 K N 4.632 125.092 120.400 0.100 0.000 2.336 73 K HA 0.075 4.395 4.320 0.001 0.000 0.290 73 K C -0.169 176.503 176.600 0.120 0.000 1.067 73 K CA -0.438 55.900 56.287 0.084 0.000 0.962 73 K CB 0.268 32.811 32.500 0.073 0.000 1.008 73 K HN 0.360 nan 8.250 nan 0.000 0.467 74 I N 6.287 126.909 120.570 0.088 0.000 2.496 74 I HA -0.063 4.107 4.170 0.001 0.000 0.285 74 I C 1.095 177.253 176.117 0.068 0.000 1.080 74 I CA -0.025 61.332 61.300 0.095 0.000 1.404 74 I CB 0.679 38.709 38.000 0.050 0.000 1.403 74 I HN 0.656 nan 8.210 nan 0.000 0.539 75 L N 5.343 126.609 121.223 0.072 0.000 2.116 75 L HA 0.105 4.445 4.340 0.001 0.000 0.200 75 L C 0.807 177.707 176.870 0.050 0.000 1.084 75 L CA 1.238 56.115 54.840 0.061 0.000 0.766 75 L CB -0.432 41.670 42.059 0.073 0.000 0.930 75 L HN 0.742 nan 8.230 nan 0.000 0.453 76 E N -1.387 118.842 120.200 0.048 0.000 2.356 76 E HA 0.552 4.902 4.350 0.001 0.000 0.275 76 E C -1.510 175.096 176.600 0.011 0.000 0.904 76 E CA -0.807 55.616 56.400 0.039 0.000 0.757 76 E CB 2.285 32.023 29.700 0.062 0.000 1.232 76 E HN -0.216 nan 8.360 nan 0.000 0.442 77 V N 2.202 122.117 119.914 0.002 0.000 2.328 77 V HA 0.272 4.393 4.120 0.001 0.000 0.278 77 V C -0.323 175.758 176.094 -0.021 0.000 1.021 77 V CA -0.513 61.768 62.300 -0.030 0.000 0.838 77 V CB 1.178 32.986 31.823 -0.025 0.000 0.999 77 V HN 0.769 nan 8.190 nan 0.000 0.447 78 T N 5.329 119.841 114.554 -0.071 0.000 2.749 78 T HA 0.355 4.705 4.350 0.001 0.000 0.295 78 T C 0.200 174.891 174.700 -0.014 0.000 0.936 78 T CA -0.390 61.703 62.100 -0.011 0.000 1.060 78 T CB 0.662 69.516 68.868 -0.023 0.000 0.904 78 T HN 0.612 nan 8.240 nan 0.000 0.500 79 N N 1.673 120.399 118.700 0.043 0.000 2.593 79 N HA 0.282 5.022 4.740 0.001 0.000 0.304 79 N C 0.224 175.763 175.510 0.048 0.000 1.296 79 N CA -0.944 52.126 53.050 0.032 0.000 0.950 79 N CB 0.374 38.883 38.487 0.038 0.000 1.127 79 N HN 0.742 nan 8.380 nan 0.000 0.587 80 E N 0.018 120.237 120.200 0.033 0.000 2.390 80 E HA 0.222 4.573 4.350 0.001 0.000 0.261 80 E C -0.676 175.948 176.600 0.040 0.000 1.076 80 E CA -0.354 56.053 56.400 0.011 0.000 0.905 80 E CB 0.712 30.425 29.700 0.022 0.000 0.984 80 E HN 0.392 nan 8.360 nan 0.000 0.427 81 R N 0.620 121.102 120.500 -0.030 0.000 3.776 81 R HA -0.121 4.219 4.340 0.001 0.000 0.312 81 R C -0.932 175.570 176.300 0.337 0.000 1.181 81 R CA 0.608 56.802 56.100 0.157 0.000 0.836 81 R CB -1.802 28.622 30.300 0.208 0.000 1.324 81 R HN 0.648 nan 8.270 nan 0.000 0.501 82 N N -0.347 118.484 118.700 0.218 0.000 2.277 82 N HA 0.271 5.012 4.740 0.001 0.000 0.286 82 N C -0.518 175.267 175.510 0.457 0.000 1.140 82 N CA -0.401 52.911 53.050 0.437 0.000 0.799 82 N CB 1.906 40.594 38.487 0.334 0.000 1.596 82 N HN 0.158 nan 8.380 nan 0.000 0.473 83 T N -1.471 113.441 114.554 0.596 0.000 2.902 83 T HA 0.816 5.166 4.350 0.001 0.000 0.283 83 T C -0.374 174.629 174.700 0.505 0.000 1.009 83 T CA -0.639 61.762 62.100 0.502 0.000 1.051 83 T CB 0.318 69.413 68.868 0.378 0.000 0.999 83 T HN 0.365 nan 8.240 nan 0.000 0.474 84 F N -0.207 119.972 119.950 0.383 0.000 2.578 84 F HA 0.773 5.300 4.527 0.001 0.000 0.311 84 F C 0.428 176.447 175.800 0.365 0.000 1.094 84 F CA -0.833 57.363 58.000 0.326 0.000 0.923 84 F CB 1.208 40.379 39.000 0.285 0.000 1.230 84 F HN 1.064 nan 8.300 nan 0.000 0.450 85 A N 1.170 124.227 122.820 0.396 0.000 3.028 85 A HA -0.227 4.093 4.320 0.001 0.000 0.248 85 A C 1.527 179.180 177.584 0.116 0.000 1.316 85 A CA 1.113 53.318 52.037 0.281 0.000 1.003 85 A CB -2.364 16.817 19.000 0.300 0.000 1.148 85 A HN 1.044 nan 8.150 nan 0.000 0.828 86 E N -0.008 120.218 120.200 0.043 0.000 2.285 86 E HA 0.192 4.542 4.350 0.001 0.000 0.194 86 E C 1.551 178.067 176.600 -0.140 0.000 0.997 86 E CA 1.122 57.366 56.400 -0.261 0.000 0.845 86 E CB -0.871 28.598 29.700 -0.385 0.000 0.782 86 E HN 1.417 nan 8.360 nan 0.000 0.491 87 A N 1.096 123.982 122.820 0.110 0.000 2.209 87 A HA 0.037 4.358 4.320 0.001 0.000 0.212 87 A C 2.022 179.677 177.584 0.117 0.000 1.158 87 A CA 0.650 52.844 52.037 0.262 0.000 0.742 87 A CB -0.421 18.699 19.000 0.200 0.000 0.790 87 A HN 0.112 nan 8.150 nan 0.000 0.472 88 M N -1.057 118.538 119.600 -0.009 0.000 2.476 88 M HA 0.055 4.535 4.480 0.001 0.000 0.262 88 M C 1.879 178.082 176.300 -0.161 0.000 1.079 88 M CA 1.037 56.293 55.300 -0.074 0.000 1.104 88 M CB -1.088 31.453 32.600 -0.099 0.000 1.409 88 M HN 0.494 nan 8.290 nan 0.000 0.467 89 M N -0.940 118.483 119.600 -0.295 0.000 2.134 89 M HA -0.075 4.406 4.480 0.001 0.000 0.262 89 M C 2.047 178.146 176.300 -0.335 0.000 1.076 89 M CA 1.589 56.647 55.300 -0.404 0.000 1.143 89 M CB -0.540 31.650 32.600 -0.684 0.000 1.346 89 M HN 0.056 nan 8.290 nan 0.000 0.421 90 F N 0.450 120.360 119.950 -0.067 0.000 2.102 90 F HA -0.071 4.456 4.527 0.000 0.000 0.298 90 F C 1.406 177.182 175.800 -0.040 0.000 1.105 90 F CA 0.540 58.514 58.000 -0.043 0.000 1.239 90 F CB -0.545 38.429 39.000 -0.043 0.000 0.991 90 F HN 0.046 nan 8.300 nan 0.000 0.474 91 M N 0.622 120.306 119.600 0.141 0.000 2.247 91 M HA 0.102 4.582 4.480 0.001 0.000 0.326 91 M C -0.698 175.596 176.300 -0.010 0.000 1.134 91 M CA -0.020 55.314 55.300 0.057 0.000 1.136 91 M CB 0.454 33.085 32.600 0.051 0.000 1.454 91 M HN -0.153 nan 8.290 nan 0.000 0.467 92 D N 2.160 122.549 120.400 -0.019 0.000 2.505 92 D HA 0.204 4.845 4.640 0.001 0.000 0.242 92 D C -0.474 175.788 176.300 -0.063 0.000 1.136 92 D CA 0.000 53.971 54.000 -0.049 0.000 0.954 92 D CB 0.453 41.234 40.800 -0.033 0.000 1.002 92 D HN 0.533 nan 8.370 nan 0.000 0.512 93 T N -1.178 113.318 114.554 -0.097 0.000 2.809 93 T HA 0.369 4.720 4.350 0.001 0.000 0.296 93 T C -1.510 173.080 174.700 -0.184 0.000 1.015 93 T CA -1.659 60.377 62.100 -0.108 0.000 0.954 93 T CB 2.319 71.137 68.868 -0.083 0.000 0.950 93 T HN -0.106 nan 8.240 nan 0.000 0.450 94 P HA -0.030 nan 4.420 nan 0.000 0.218 94 P C -0.122 177.031 177.300 -0.245 0.000 1.149 94 P CA 0.763 63.745 63.100 -0.198 0.000 0.817 94 P CB 0.176 31.814 31.700 -0.103 0.000 0.785 95 N N -0.851 117.741 118.700 -0.179 0.000 2.319 95 N HA 0.207 4.947 4.740 0.001 0.000 0.305 95 N C -0.516 174.905 175.510 -0.148 0.000 1.103 95 N CA -0.765 52.197 53.050 -0.146 0.000 0.815 95 N CB 0.500 38.975 38.487 -0.021 0.000 1.288 95 N HN -0.076 nan 8.380 nan 0.000 0.493 96 Y N 0.077 120.381 120.300 0.007 0.000 2.610 96 Y HA -0.049 4.502 4.550 0.001 0.000 0.332 96 Y C 1.945 177.887 175.900 0.070 0.000 1.201 96 Y CA -0.226 57.900 58.100 0.044 0.000 1.465 96 Y CB 0.523 39.067 38.460 0.140 0.000 1.283 96 Y HN 0.340 nan 8.280 nan 0.000 0.563 97 V N -0.279 119.774 119.914 0.233 0.000 3.052 97 V HA 0.397 4.518 4.120 0.001 0.000 0.254 97 V C 0.744 176.923 176.094 0.141 0.000 1.100 97 V CA 0.720 63.109 62.300 0.148 0.000 1.112 97 V CB -0.645 31.245 31.823 0.111 0.000 0.738 97 V HN 0.673 nan 8.190 nan 0.000 0.469 98 A N -0.247 122.690 122.820 0.194 0.000 2.454 98 A HA 0.746 5.067 4.320 0.001 0.000 0.302 98 A C -0.140 177.434 177.584 -0.016 0.000 1.079 98 A CA -0.372 51.704 52.037 0.065 0.000 0.731 98 A CB 1.417 20.454 19.000 0.061 0.000 1.299 98 A HN 0.211 nan 8.150 nan 0.000 0.413 99 T N 1.602 115.931 114.554 -0.375 0.000 2.856 99 T HA 0.584 4.934 4.350 0.001 0.000 0.292 99 T C 0.248 174.441 174.700 -0.846 0.000 0.980 99 T CA 0.386 62.116 62.100 -0.617 0.000 1.091 99 T CB 1.205 69.614 68.868 -0.765 0.000 0.936 99 T HN 1.163 nan 8.240 nan 0.000 0.503 100 A N 3.184 125.484 122.820 -0.867 0.000 2.317 100 A HA 0.721 5.041 4.320 0.001 0.000 0.327 100 A C -0.343 177.022 177.584 -0.365 0.000 1.178 100 A CA -0.676 50.887 52.037 -0.790 0.000 0.817 100 A CB 1.127 19.247 19.000 -1.467 0.000 1.189 100 A HN 0.769 nan 8.150 nan 0.000 0.489 101 Q N 1.122 120.804 119.800 -0.197 0.000 2.345 101 Q HA 0.640 4.980 4.340 0.001 0.000 0.275 101 Q C -1.333 174.532 176.000 -0.225 0.000 1.063 101 Q CA -0.732 54.961 55.803 -0.184 0.000 0.819 101 Q CB 2.187 30.892 28.738 -0.055 0.000 1.356 101 Q HN 1.084 nan 8.270 nan 0.000 0.418 102 A N 2.703 125.366 122.820 -0.261 0.000 2.260 102 A HA 0.483 4.804 4.320 0.001 0.000 0.314 102 A C 0.659 178.130 177.584 -0.188 0.000 1.257 102 A CA -0.335 51.581 52.037 -0.201 0.000 0.871 102 A CB 0.702 19.601 19.000 -0.168 0.000 1.166 102 A HN 0.785 nan 8.150 nan 0.000 0.522 103 V N 1.930 121.754 119.914 -0.149 0.000 2.649 103 V HA 0.165 4.285 4.120 0.001 0.000 0.248 103 V C 0.767 176.799 176.094 -0.104 0.000 1.054 103 V CA 1.304 63.527 62.300 -0.129 0.000 1.073 103 V CB -1.396 30.362 31.823 -0.108 0.000 0.699 103 V HN 1.074 nan 8.190 nan 0.000 0.463 104 V N -4.810 115.050 119.914 -0.090 0.000 2.914 104 V HA 0.702 4.822 4.120 0.001 0.000 0.314 104 V C -3.028 173.028 176.094 -0.063 0.000 1.084 104 V CA -3.021 59.238 62.300 -0.068 0.000 0.963 104 V CB 1.124 32.916 31.823 -0.052 0.000 1.025 104 V HN 0.087 nan 8.190 nan 0.000 0.432 105 P HA 0.170 nan 4.420 nan 0.000 0.253 105 P C -0.368 176.914 177.300 -0.031 0.000 1.170 105 P CA 0.972 64.048 63.100 -0.041 0.000 0.806 105 P CB 0.015 31.697 31.700 -0.030 0.000 0.775 106 S N 2.573 118.252 115.700 -0.034 0.000 2.600 106 S HA 0.465 4.935 4.470 0.001 0.000 0.300 106 S C -0.618 173.981 174.600 -0.002 0.000 1.087 106 S CA -0.727 57.463 58.200 -0.016 0.000 0.965 106 S CB 1.812 64.996 63.200 -0.026 0.000 1.089 106 S HN 0.373 nan 8.310 nan 0.000 0.496 107 Q N 1.848 121.662 119.800 0.024 0.000 2.341 107 Q HA 0.577 4.917 4.340 0.001 0.000 0.268 107 Q C -1.959 174.082 176.000 0.069 0.000 1.013 107 Q CA -0.620 55.205 55.803 0.037 0.000 0.798 107 Q CB 0.536 29.315 28.738 0.067 0.000 1.253 107 Q HN 0.446 nan 8.270 nan 0.000 0.457 108 L N 3.152 124.403 121.223 0.047 0.000 2.333 108 L HA 0.590 4.930 4.340 0.001 0.000 0.269 108 L C -0.822 176.063 176.870 0.026 0.000 1.010 108 L CA -0.310 54.605 54.840 0.126 0.000 0.818 108 L CB 1.250 43.418 42.059 0.182 0.000 1.306 108 L HN 0.551 nan 8.230 nan 0.000 0.430 109 F N 0.755 120.686 119.950 -0.031 0.000 2.425 109 F HA 0.629 5.156 4.527 0.000 0.000 0.331 109 F C 0.339 175.787 175.800 -0.586 0.000 1.085 109 F CA -0.424 57.357 58.000 -0.365 0.000 1.028 109 F CB 1.518 40.235 39.000 -0.471 0.000 1.177 109 F HN 0.315 nan 8.300 nan 0.000 0.487 110 R N 3.884 123.970 120.500 -0.689 0.000 2.371 110 R HA 0.471 4.812 4.340 0.001 0.000 0.312 110 R C -1.969 173.802 176.300 -0.881 0.000 0.980 110 R CA -0.362 55.259 56.100 -0.799 0.000 0.867 110 R CB 0.428 30.453 30.300 -0.459 0.000 1.163 110 R HN 0.507 nan 8.270 nan 0.000 0.492 111 F N 1.407 120.980 119.950 -0.628 0.000 2.450 111 F HA 0.355 4.882 4.527 0.000 0.000 0.332 111 F C 0.896 176.475 175.800 -0.370 0.000 1.093 111 F CA -0.855 56.856 58.000 -0.481 0.000 1.003 111 F CB 2.030 40.660 39.000 -0.618 0.000 1.151 111 F HN 0.317 nan 8.300 nan 0.000 0.474 112 S N 1.601 117.337 115.700 0.061 0.000 2.549 112 S HA 0.105 4.575 4.470 0.001 0.000 0.279 112 S C 1.045 175.757 174.600 0.187 0.000 1.321 112 S CA -0.630 57.618 58.200 0.080 0.000 1.054 112 S CB 0.342 63.588 63.200 0.077 0.000 0.899 112 S HN 0.635 nan 8.310 nan 0.000 0.497 113 N N 4.108 122.900 118.700 0.154 0.000 2.216 113 N HA -0.008 4.732 4.740 0.001 0.000 0.183 113 N C 1.417 176.997 175.510 0.116 0.000 1.017 113 N CA 1.194 54.326 53.050 0.137 0.000 0.861 113 N CB -0.149 38.358 38.487 0.033 0.000 0.986 113 N HN 0.624 nan 8.380 nan 0.000 0.428 114 K N 0.598 121.060 120.400 0.103 0.000 2.097 114 K HA 0.096 4.417 4.320 0.001 0.000 0.205 114 K C 1.885 178.532 176.600 0.078 0.000 1.050 114 K CA 1.025 57.357 56.287 0.076 0.000 0.938 114 K CB -0.044 32.496 32.500 0.068 0.000 0.718 114 K HN 0.114 nan 8.250 nan 0.000 0.442 115 A N 0.195 123.080 122.820 0.108 0.000 2.066 115 A HA -0.155 4.165 4.320 0.001 0.000 0.218 115 A C 1.895 179.549 177.584 0.117 0.000 1.157 115 A CA 0.956 53.054 52.037 0.102 0.000 0.670 115 A CB -0.417 18.655 19.000 0.120 0.000 0.804 115 A HN 0.407 nan 8.150 nan 0.000 0.453 116 Y N -0.320 120.001 120.300 0.034 0.000 2.397 116 Y HA 0.153 4.703 4.550 0.000 0.000 0.292 116 Y C 1.785 177.644 175.900 -0.069 0.000 1.115 116 Y CA 1.050 59.143 58.100 -0.012 0.000 1.208 116 Y CB 0.015 38.475 38.460 0.001 0.000 1.046 116 Y HN 0.179 nan 8.280 nan 0.000 0.552 117 L N -0.268 120.995 121.223 0.066 0.000 2.156 117 L HA -0.118 4.222 4.340 0.001 0.000 0.208 117 L C 2.268 179.104 176.870 -0.057 0.000 1.095 117 L CA 1.063 55.896 54.840 -0.012 0.000 0.770 117 L CB -0.287 41.773 42.059 0.002 0.000 0.914 117 L HN 0.088 nan 8.230 nan 0.000 0.439 118 R N -0.491 119.984 120.500 -0.043 0.000 2.148 118 R HA -0.104 4.237 4.340 0.001 0.000 0.223 118 R C 2.104 178.359 176.300 -0.076 0.000 1.088 118 R CA 0.803 56.877 56.100 -0.043 0.000 0.985 118 R CB -0.119 30.171 30.300 -0.018 0.000 0.880 118 R HN 0.454 nan 8.270 nan 0.000 0.451 119 Q N 0.318 120.039 119.800 -0.131 0.000 2.369 119 Q HA -0.028 4.312 4.340 0.001 0.000 0.206 119 Q C 1.301 177.193 176.000 -0.179 0.000 0.963 119 Q CA 0.795 56.501 55.803 -0.162 0.000 0.894 119 Q CB 0.267 28.870 28.738 -0.225 0.000 0.965 119 Q HN 0.380 nan 8.270 nan 0.000 0.475 120 L N -0.952 120.160 121.223 -0.184 0.000 2.640 120 L HA 0.142 4.483 4.340 0.001 0.000 0.230 120 L C 2.101 178.931 176.870 -0.068 0.000 1.123 120 L CA 0.037 54.796 54.840 -0.135 0.000 0.900 120 L CB -0.056 41.921 42.059 -0.138 0.000 1.146 120 L HN 0.099 nan 8.230 nan 0.000 0.484 121 Q N 0.890 120.654 119.800 -0.059 0.000 2.141 121 Q HA -0.105 4.236 4.340 0.001 0.000 0.194 121 Q C 1.206 177.188 176.000 -0.030 0.000 0.975 121 Q CA 1.154 56.937 55.803 -0.034 0.000 0.834 121 Q CB 0.314 29.037 28.738 -0.026 0.000 0.916 121 Q HN 0.353 nan 8.270 nan 0.000 0.484 122 D N 0.942 121.322 120.400 -0.034 0.000 2.084 122 D HA -0.146 4.495 4.640 0.001 0.000 0.194 122 D C 1.674 177.958 176.300 -0.028 0.000 0.990 122 D CA 1.048 55.031 54.000 -0.027 0.000 0.826 122 D CB -0.450 40.334 40.800 -0.026 0.000 0.971 122 D HN 0.254 nan 8.370 nan 0.000 0.453 123 N N -0.119 118.559 118.700 -0.037 0.000 2.000 123 N HA -0.185 4.556 4.740 0.001 0.000 0.197 123 N C 1.514 177.006 175.510 -0.029 0.000 1.076 123 N CA 3.231 56.260 53.050 -0.035 0.000 0.869 123 N CB -0.628 37.831 38.487 -0.047 0.000 1.068 123 N HN 0.452 nan 8.380 nan 0.000 0.426 124 T N -5.297 109.238 114.554 -0.031 0.000 12.719 124 T HA -0.125 4.225 4.350 0.001 0.000 0.393 124 T C -1.850 172.837 174.700 -0.022 0.000 1.627 124 T CA 0.860 62.946 62.100 -0.023 0.000 2.677 124 T CB -2.279 66.578 68.868 -0.018 0.000 2.503 124 T HN 0.145 nan 8.240 nan 0.000 0.408 125 P HA 0.170 nan 4.420 nan 0.000 0.218 125 P C 1.873 179.160 177.300 -0.023 0.000 1.148 125 P CA 1.206 64.294 63.100 -0.019 0.000 0.822 125 P CB -0.342 31.347 31.700 -0.018 0.000 0.784 126 L N -1.252 119.952 121.223 -0.031 0.000 2.141 126 L HA -0.132 4.208 4.340 0.001 0.000 0.209 126 L C 2.423 179.272 176.870 -0.035 0.000 1.094 126 L CA 1.244 56.060 54.840 -0.039 0.000 0.763 126 L CB -1.073 40.949 42.059 -0.061 0.000 0.908 126 L HN -0.035 nan 8.230 nan 0.000 0.437 127 A N 0.226 123.028 122.820 -0.030 0.000 1.972 127 A HA -0.149 4.171 4.320 0.001 0.000 0.219 127 A C 2.216 179.792 177.584 -0.014 0.000 1.169 127 A CA 1.417 53.445 52.037 -0.015 0.000 0.635 127 A CB -0.490 18.505 19.000 -0.009 0.000 0.810 127 A HN 0.401 nan 8.150 nan 0.000 0.446 128 L N -1.375 119.838 121.223 -0.017 0.000 2.162 128 L HA -0.009 4.331 4.340 0.001 0.000 0.205 128 L C 2.944 179.806 176.870 -0.014 0.000 1.086 128 L CA 0.775 55.605 54.840 -0.016 0.000 0.778 128 L CB -0.439 41.612 42.059 -0.014 0.000 0.928 128 L HN 0.375 nan 8.230 nan 0.000 0.446 129 A N -0.036 122.775 122.820 -0.014 0.000 2.015 129 A HA -0.136 4.185 4.320 0.001 0.000 0.219 129 A C 2.249 179.829 177.584 -0.006 0.000 1.163 129 A CA 1.085 53.116 52.037 -0.010 0.000 0.646 129 A CB -0.479 18.513 19.000 -0.013 0.000 0.806 129 A HN 0.403 nan 8.150 nan 0.000 0.448 130 L N -0.779 120.440 121.223 -0.008 0.000 2.313 130 L HA 0.064 4.405 4.340 0.001 0.000 0.214 130 L C 1.902 178.769 176.870 -0.005 0.000 1.119 130 L CA 0.615 55.458 54.840 0.006 0.000 0.809 130 L CB -0.096 41.975 42.059 0.020 0.000 0.933 130 L HN 0.377 nan 8.230 nan 0.000 0.449 131 L N -0.634 120.577 121.223 -0.021 0.000 2.313 131 L HA -0.043 4.297 4.340 0.001 0.000 0.214 131 L C 2.657 179.510 176.870 -0.030 0.000 1.119 131 L CA 0.687 55.502 54.840 -0.041 0.000 0.809 131 L CB -0.578 41.455 42.059 -0.042 0.000 0.933 131 L HN 0.270 nan 8.230 nan 0.000 0.449 132 A N -0.190 122.623 122.820 -0.011 0.000 1.930 132 A HA -0.098 4.222 4.320 0.001 0.000 0.215 132 A C 2.273 179.861 177.584 0.006 0.000 1.176 132 A CA 0.987 53.026 52.037 0.002 0.000 0.632 132 A CB -0.105 18.898 19.000 0.006 0.000 0.819 132 A HN 0.113 nan 8.150 nan 0.000 0.445 133 K N 0.034 120.439 120.400 0.007 0.000 2.103 133 K HA 0.070 4.390 4.320 0.001 0.000 0.204 133 K C 1.824 178.414 176.600 -0.015 0.000 1.052 133 K CA 0.832 57.130 56.287 0.020 0.000 0.945 133 K CB -0.569 31.961 32.500 0.050 0.000 0.722 133 K HN 0.527 nan 8.250 nan 0.000 0.443 134 L N 1.297 122.487 121.223 -0.055 0.000 2.109 134 L HA -0.149 4.191 4.340 0.001 0.000 0.207 134 L C 2.575 179.342 176.870 -0.170 0.000 1.086 134 L CA 1.365 56.108 54.840 -0.162 0.000 0.760 134 L CB -0.565 41.394 42.059 -0.167 0.000 0.910 134 L HN 0.193 nan 8.230 nan 0.000 0.437 135 S N -0.879 114.753 115.700 -0.113 0.000 2.355 135 S HA -0.187 4.284 4.470 0.001 0.000 0.222 135 S C 2.094 176.640 174.600 -0.091 0.000 1.031 135 S CA 1.416 59.536 58.200 -0.134 0.000 0.993 135 S CB -1.100 62.087 63.200 -0.022 0.000 0.859 135 S HN 0.540 nan 8.310 nan 0.000 0.453 136 T N 0.338 114.921 114.554 0.048 0.000 2.833 136 T HA -0.005 4.346 4.350 0.001 0.000 0.269 136 T C 1.995 176.725 174.700 0.051 0.000 1.054 136 T CA 0.791 62.969 62.100 0.129 0.000 1.135 136 T CB -0.426 68.487 68.868 0.076 0.000 0.869 136 T HN 0.177 nan 8.240 nan 0.000 0.466 137 R N 0.918 121.397 120.500 -0.035 0.000 2.115 137 R HA 0.242 4.582 4.340 0.001 0.000 0.226 137 R C 2.543 178.785 176.300 -0.096 0.000 1.100 137 R CA 0.632 56.696 56.100 -0.060 0.000 0.980 137 R CB -0.986 29.249 30.300 -0.109 0.000 0.875 137 R HN 0.465 nan 8.270 nan 0.000 0.445 138 L N -0.102 121.010 121.223 -0.184 0.000 2.017 138 L HA -0.194 4.146 4.340 0.001 0.000 0.208 138 L C 2.489 179.250 176.870 -0.181 0.000 1.073 138 L CA 1.309 56.011 54.840 -0.230 0.000 0.745 138 L CB -0.695 41.157 42.059 -0.345 0.000 0.894 138 L HN 0.255 nan 8.230 nan 0.000 0.432 139 H N -0.006 119.045 119.070 -0.033 0.000 2.387 139 H HA -0.196 4.360 4.556 0.001 0.000 0.299 139 H C 2.276 177.597 175.328 -0.012 0.000 1.099 139 H CA 1.479 57.515 56.048 -0.019 0.000 1.315 139 H CB -0.205 29.547 29.762 -0.017 0.000 1.380 139 H HN 0.507 nan 8.280 nan 0.000 0.513 140 Q N 0.095 119.953 119.800 0.096 0.000 2.119 140 Q HA -0.084 4.256 4.340 0.001 0.000 0.201 140 Q C 2.312 178.332 176.000 0.033 0.000 0.972 140 Q CA 0.691 56.528 55.803 0.057 0.000 0.847 140 Q CB 0.228 28.992 28.738 0.043 0.000 0.903 140 Q HN 0.220 nan 8.270 nan 0.000 0.433 141 R N 0.216 120.721 120.500 0.009 0.000 2.161 141 R HA 0.072 4.412 4.340 0.001 0.000 0.213 141 R C 2.042 178.345 176.300 0.006 0.000 1.055 141 R CA 0.662 56.763 56.100 0.002 0.000 0.996 141 R CB -0.267 30.021 30.300 -0.018 0.000 0.901 141 R HN 0.345 nan 8.270 nan 0.000 0.456 142 I N 1.025 121.598 120.570 0.006 0.000 2.315 142 I HA -0.223 3.948 4.170 0.001 0.000 0.248 142 I C 1.175 177.312 176.117 0.033 0.000 1.117 142 I CA 1.277 62.586 61.300 0.016 0.000 1.404 142 I CB -0.267 37.746 38.000 0.022 0.000 1.071 142 I HN -0.018 nan 8.210 nan 0.000 0.419 143 D N 0.825 121.252 120.400 0.044 0.000 2.178 143 D HA -0.139 4.501 4.640 0.001 0.000 0.202 143 D C 2.052 178.374 176.300 0.035 0.000 0.974 143 D CA 0.972 54.998 54.000 0.043 0.000 0.841 143 D CB -0.129 40.698 40.800 0.046 0.000 0.953 143 D HN 0.403 nan 8.370 nan 0.000 0.478 144 E N 0.080 120.299 120.200 0.031 0.000 2.107 144 E HA -0.045 4.305 4.350 0.001 0.000 0.191 144 E C 2.200 178.815 176.600 0.026 0.000 0.982 144 E CA 0.372 56.789 56.400 0.029 0.000 0.809 144 E CB 0.089 29.805 29.700 0.027 0.000 0.756 144 E HN 0.320 nan 8.360 nan 0.000 0.459 145 I N 1.325 121.908 120.570 0.021 0.000 2.252 145 I HA -0.235 3.935 4.170 0.001 0.000 0.245 145 I C 2.151 178.278 176.117 0.017 0.000 1.102 145 I CA 1.187 62.496 61.300 0.015 0.000 1.385 145 I CB -0.264 37.741 38.000 0.009 0.000 1.064 145 I HN 0.085 nan 8.210 nan 0.000 0.414 146 E N 0.431 120.647 120.200 0.027 0.000 2.072 146 E HA -0.160 4.190 4.350 0.001 0.000 0.191 146 E C 2.138 178.763 176.600 0.040 0.000 0.985 146 E CA 1.754 58.178 56.400 0.039 0.000 0.801 146 E CB -0.147 29.583 29.700 0.050 0.000 0.750 146 E HN 0.446 nan 8.360 nan 0.000 0.452 147 T N 1.622 116.198 114.554 0.037 0.000 2.777 147 T HA -0.087 4.264 4.350 0.001 0.000 0.266 147 T C 1.976 176.698 174.700 0.038 0.000 1.040 147 T CA 0.765 62.888 62.100 0.038 0.000 1.141 147 T CB -0.128 68.762 68.868 0.036 0.000 0.868 147 T HN 0.073 nan 8.240 nan 0.000 0.444 148 L N 1.525 122.769 121.223 0.034 0.000 2.093 148 L HA -0.087 4.253 4.340 0.001 0.000 0.208 148 L C 2.968 179.854 176.870 0.028 0.000 1.085 148 L CA 1.303 56.165 54.840 0.036 0.000 0.755 148 L CB -0.758 41.318 42.059 0.028 0.000 0.904 148 L HN 0.384 nan 8.230 nan 0.000 0.435 149 S N 0.430 116.134 115.700 0.007 0.000 2.359 149 S HA -0.196 4.274 4.470 0.001 0.000 0.224 149 S C 1.962 176.550 174.600 -0.021 0.000 1.035 149 S CA 1.057 59.240 58.200 -0.028 0.000 1.018 149 S CB -0.835 62.331 63.200 -0.057 0.000 0.876 149 S HN 0.333 nan 8.310 nan 0.000 0.448 150 L N 1.312 122.544 121.223 0.016 0.000 1.994 150 L HA -0.110 4.231 4.340 0.001 0.000 0.208 150 L C 2.887 179.764 176.870 0.012 0.000 1.071 150 L CA 1.714 56.573 54.840 0.033 0.000 0.745 150 L CB -0.560 41.530 42.059 0.052 0.000 0.892 150 L HN 0.301 nan 8.230 nan 0.000 0.431 151 K N -0.085 120.332 120.400 0.028 0.000 2.113 151 K HA -0.180 4.140 4.320 0.001 0.000 0.208 151 K C 1.870 178.549 176.600 0.133 0.000 1.047 151 K CA 1.547 57.859 56.287 0.042 0.000 0.928 151 K CB -0.321 32.251 32.500 0.119 0.000 0.716 151 K HN 0.304 nan 8.250 nan 0.000 0.446 152 N N 0.691 119.466 118.700 0.124 0.000 2.309 152 N HA -0.104 4.637 4.740 0.001 0.000 0.182 152 N C 1.513 177.059 175.510 0.061 0.000 1.018 152 N CA 1.165 54.291 53.050 0.126 0.000 0.876 152 N CB -0.154 38.356 38.487 0.038 0.000 0.972 152 N HN 0.204 nan 8.380 nan 0.000 0.434 153 A N 0.137 122.957 122.820 -0.000 0.000 2.072 153 A HA -0.033 4.288 4.320 0.001 0.000 0.216 153 A C 2.241 179.796 177.584 -0.048 0.000 1.156 153 A CA 1.538 53.556 52.037 -0.031 0.000 0.701 153 A CB -0.643 18.341 19.000 -0.028 0.000 0.816 153 A HN 0.451 nan 8.150 nan 0.000 0.458 154 T N -3.405 111.097 114.554 -0.088 0.000 2.942 154 T HA -0.088 4.263 4.350 0.001 0.000 0.265 154 T C 1.736 176.329 174.700 -0.178 0.000 1.062 154 T CA 1.255 63.253 62.100 -0.170 0.000 1.139 154 T CB -0.577 68.136 68.868 -0.259 0.000 0.883 154 T HN 0.574 nan 8.240 nan 0.000 0.468 155 H N 1.463 120.535 119.070 0.004 0.000 2.372 155 H HA 0.218 4.774 4.556 0.001 0.000 0.301 155 H C 2.604 177.942 175.328 0.016 0.000 1.065 155 H CA 1.067 57.123 56.048 0.013 0.000 1.364 155 H CB -0.002 29.767 29.762 0.012 0.000 1.406 155 H HN 0.396 nan 8.280 nan 0.000 0.521 156 R N 0.306 120.875 120.500 0.115 0.000 2.115 156 R HA -0.045 4.295 4.340 0.001 0.000 0.230 156 R C 2.341 178.671 176.300 0.050 0.000 1.111 156 R CA 0.906 57.044 56.100 0.064 0.000 0.976 156 R CB 0.094 30.401 30.300 0.013 0.000 0.870 156 R HN 0.067 nan 8.270 nan 0.000 0.445 157 V N -0.144 119.777 119.914 0.012 0.000 2.374 157 V HA -0.121 4.000 4.120 0.001 0.000 0.241 157 V C 2.248 178.383 176.094 0.069 0.000 1.034 157 V CA 1.077 63.378 62.300 0.002 0.000 1.037 157 V CB -0.125 31.622 31.823 -0.127 0.000 0.682 157 V HN 0.042 nan 8.190 nan 0.000 0.463 158 V N 1.773 121.706 119.914 0.031 0.000 2.332 158 V HA -0.283 3.838 4.120 0.001 0.000 0.248 158 V C 2.677 178.829 176.094 0.097 0.000 1.055 158 V CA 2.642 64.980 62.300 0.063 0.000 1.038 158 V CB -0.993 30.859 31.823 0.048 0.000 0.651 158 V HN 0.712 nan 8.190 nan 0.000 0.450 159 R N -0.497 120.065 120.500 0.104 0.000 2.115 159 R HA -0.198 4.142 4.340 0.001 0.000 0.226 159 R C 2.328 178.695 176.300 0.110 0.000 1.100 159 R CA 1.831 57.987 56.100 0.094 0.000 0.980 159 R CB -0.885 29.473 30.300 0.096 0.000 0.875 159 R HN 0.502 nan 8.270 nan 0.000 0.445 160 Y N 1.733 122.052 120.300 0.031 0.000 2.256 160 Y HA -0.092 4.458 4.550 0.001 0.000 0.288 160 Y C 1.753 177.676 175.900 0.038 0.000 1.155 160 Y CA 1.512 59.630 58.100 0.032 0.000 1.203 160 Y CB 0.030 38.507 38.460 0.028 0.000 0.980 160 Y HN 0.023 nan 8.280 nan 0.000 0.530 161 L N -0.817 120.457 121.223 0.086 0.000 2.217 161 L HA -0.172 4.168 4.340 0.001 0.000 0.211 161 L C 2.169 179.026 176.870 -0.021 0.000 1.107 161 L CA 0.668 55.521 54.840 0.022 0.000 0.783 161 L CB -0.418 41.705 42.059 0.106 0.000 0.919 161 L HN 0.264 nan 8.230 nan 0.000 0.442 162 L N -0.527 120.695 121.223 -0.003 0.000 2.109 162 L HA -0.122 4.218 4.340 0.001 0.000 0.207 162 L C 2.853 179.701 176.870 -0.036 0.000 1.086 162 L CA 1.568 56.401 54.840 -0.011 0.000 0.760 162 L CB -0.930 41.128 42.059 -0.003 0.000 0.910 162 L HN 0.413 nan 8.230 nan 0.000 0.437 163 T N -1.764 112.747 114.554 -0.072 0.000 2.788 163 T HA -0.153 4.198 4.350 0.001 0.000 0.268 163 T C 1.833 176.486 174.700 -0.078 0.000 1.044 163 T CA 0.958 63.008 62.100 -0.085 0.000 1.139 163 T CB -0.509 68.286 68.868 -0.121 0.000 0.867 163 T HN 0.224 nan 8.240 nan 0.000 0.454 164 L N 0.695 121.825 121.223 -0.156 0.000 2.217 164 L HA 0.184 4.524 4.340 0.001 0.000 0.211 164 L C 3.057 179.920 176.870 -0.011 0.000 1.107 164 L CA 0.972 55.748 54.840 -0.108 0.000 0.783 164 L CB -0.537 41.403 42.059 -0.199 0.000 0.919 164 L HN 0.401 nan 8.230 nan 0.000 0.442 165 A N -0.174 122.640 122.820 -0.009 0.000 2.251 165 A HA 0.290 4.611 4.320 0.001 0.000 0.209 165 A C 1.881 179.496 177.584 0.052 0.000 1.187 165 A CA 0.619 52.666 52.037 0.018 0.000 0.823 165 A CB -0.290 18.712 19.000 0.004 0.000 0.846 165 A HN 0.264 nan 8.150 nan 0.000 0.486 166 A N -0.928 121.928 122.820 0.059 0.000 2.324 166 A HA 0.181 4.501 4.320 0.001 0.000 0.240 166 A C 1.240 178.832 177.584 0.015 0.000 1.347 166 A CA 0.104 52.155 52.037 0.023 0.000 1.036 166 A CB -0.894 18.095 19.000 -0.018 0.000 0.917 166 A HN 0.674 nan 8.150 nan 0.000 0.519 167 H N -0.711 118.338 119.070 -0.034 0.000 2.368 167 H HA 0.325 4.881 4.556 0.001 0.000 0.311 167 H C 0.858 176.174 175.328 -0.020 0.000 1.042 167 H CA 0.981 57.013 56.048 -0.027 0.000 1.377 167 H CB 0.584 30.330 29.762 -0.027 0.000 1.473 167 H HN 0.458 nan 8.280 nan 0.000 0.593 168 A N 2.722 125.612 122.820 0.116 0.000 2.978 168 A HA 0.270 4.590 4.320 0.001 0.000 0.341 168 A C -2.330 175.272 177.584 0.030 0.000 1.105 168 A CA -1.210 50.860 52.037 0.054 0.000 0.819 168 A CB -0.047 18.983 19.000 0.050 0.000 1.080 168 A HN 0.103 nan 8.150 nan 0.000 0.476 169 P HA 0.075 nan 4.420 nan 0.000 0.258 169 P C 0.944 178.247 177.300 0.006 0.000 1.214 169 P CA 0.584 63.688 63.100 0.007 0.000 0.872 169 P CB 0.659 32.357 31.700 -0.003 0.000 0.890 170 G N 2.168 110.973 108.800 0.007 0.000 2.683 170 G HA2 -0.065 3.896 3.960 0.001 0.000 0.213 170 G HA3 -0.065 3.896 3.960 0.001 0.000 0.213 170 G C 0.771 175.674 174.900 0.005 0.000 1.142 170 G CA 0.254 45.358 45.100 0.007 0.000 0.793 170 G HN 0.535 nan 8.290 nan 0.000 0.534 171 E N -1.800 118.402 120.200 0.003 0.000 4.979 171 E HA -0.217 4.133 4.350 0.001 0.000 0.189 171 E C 1.092 177.696 176.600 0.007 0.000 1.006 171 E CA 1.583 57.985 56.400 0.004 0.000 2.188 171 E CB -0.821 28.884 29.700 0.009 0.000 1.757 171 E HN 0.471 nan 8.360 nan 0.000 0.479 172 N N -0.485 118.220 118.700 0.007 0.000 3.014 172 N HA 0.269 5.009 4.740 0.001 0.000 0.307 172 N C -0.274 175.239 175.510 0.005 0.000 1.362 172 N CA 0.259 53.313 53.050 0.008 0.000 0.714 172 N CB -0.474 38.019 38.487 0.009 0.000 1.349 172 N HN 0.126 nan 8.380 nan 0.000 0.452 173 C N 2.002 121.305 119.300 0.005 0.000 2.155 173 C HA -0.032 4.428 4.460 0.001 0.000 0.396 173 C C 1.846 176.839 174.990 0.005 0.000 1.545 173 C CA 0.469 59.490 59.018 0.004 0.000 1.442 173 C CB -1.242 26.501 27.740 0.004 0.000 2.553 173 C HN 0.539 nan 8.230 nan 0.000 0.598 174 R N 1.425 121.929 120.500 0.006 0.000 2.207 174 R HA 0.450 4.790 4.340 0.001 0.000 0.184 174 R C -0.245 176.059 176.300 0.006 0.000 1.280 174 R CA -0.051 56.053 56.100 0.007 0.000 1.166 174 R CB 0.024 30.330 30.300 0.009 0.000 1.116 174 R HN 0.445 nan 8.270 nan 0.000 0.494 175 V N 3.000 122.920 119.914 0.011 0.000 3.208 175 V HA -0.149 3.971 4.120 0.001 0.000 0.459 175 V C -1.065 175.032 176.094 0.005 0.000 0.682 175 V CA 0.167 62.472 62.300 0.009 0.000 1.994 175 V CB -0.747 31.077 31.823 0.001 0.000 2.461 175 V HN 0.400 nan 8.190 nan 0.000 0.495 176 E N 5.043 125.252 120.200 0.014 0.000 2.301 176 E HA 0.681 5.032 4.350 0.001 0.000 0.275 176 E C -0.140 176.454 176.600 -0.009 0.000 1.030 176 E CA -0.588 55.817 56.400 0.008 0.000 0.852 176 E CB 1.785 31.504 29.700 0.032 0.000 1.060 176 E HN 0.612 nan 8.360 nan 0.000 0.401 177 I N 4.254 124.810 120.570 -0.024 0.000 2.583 177 I HA 0.192 4.362 4.170 0.001 0.000 0.276 177 I C -2.309 173.788 176.117 -0.033 0.000 1.089 177 I CA -1.792 59.489 61.300 -0.032 0.000 1.103 177 I CB 1.407 39.380 38.000 -0.046 0.000 1.209 177 I HN 0.262 nan 8.210 nan 0.000 0.484 178 P HA 0.232 nan 4.420 nan 0.000 0.295 178 P C 0.574 177.875 177.300 0.002 0.000 1.354 178 P CA -0.282 62.821 63.100 0.005 0.000 0.814 178 P CB 1.969 33.682 31.700 0.022 0.000 0.935 179 V N 1.871 121.785 119.914 0.001 0.000 3.380 179 V HA 0.070 4.191 4.120 0.001 0.000 0.268 179 V C 1.294 177.398 176.094 0.016 0.000 1.168 179 V CA 1.274 63.575 62.300 0.001 0.000 1.156 179 V CB -0.864 30.955 31.823 -0.007 0.000 0.785 179 V HN 0.679 nan 8.190 nan 0.000 0.487 180 A N -0.403 122.436 122.820 0.033 0.000 2.284 180 A HA 0.620 4.941 4.320 0.001 0.000 0.317 180 A C 0.167 177.769 177.584 0.030 0.000 1.120 180 A CA -0.763 51.299 52.037 0.041 0.000 0.900 180 A CB 0.772 19.813 19.000 0.068 0.000 1.319 180 A HN 0.287 nan 8.150 nan 0.000 0.494 181 K N -0.065 120.353 120.400 0.030 0.000 2.276 181 K HA 0.105 4.425 4.320 0.001 0.000 0.259 181 K C 0.966 177.563 176.600 -0.005 0.000 1.001 181 K CA -0.091 56.204 56.287 0.014 0.000 0.927 181 K CB 0.455 32.971 32.500 0.028 0.000 0.969 181 K HN 0.710 nan 8.250 nan 0.000 0.490 182 Q N 0.674 120.458 119.800 -0.028 0.000 2.050 182 Q HA -0.156 4.185 4.340 0.001 0.000 0.202 182 Q C 1.847 177.805 176.000 -0.070 0.000 0.980 182 Q CA 1.491 57.264 55.803 -0.051 0.000 0.840 182 Q CB -0.026 28.667 28.738 -0.075 0.000 0.898 182 Q HN 0.524 nan 8.270 nan 0.000 0.424 183 L N -0.302 120.859 121.223 -0.103 0.000 2.209 183 L HA -0.067 4.274 4.340 0.001 0.000 0.207 183 L C 2.257 178.824 176.870 -0.506 0.000 1.094 183 L CA 0.185 54.871 54.840 -0.257 0.000 0.790 183 L CB -0.200 41.746 42.059 -0.188 0.000 0.932 183 L HN 0.056 nan 8.230 nan 0.000 0.447 184 V N 0.634 120.444 119.914 -0.172 0.000 2.392 184 V HA -0.290 3.830 4.120 0.001 0.000 0.249 184 V C 2.767 178.836 176.094 -0.042 0.000 1.059 184 V CA 1.884 64.215 62.300 0.051 0.000 1.051 184 V CB -0.864 31.035 31.823 0.125 0.000 0.658 184 V HN 0.486 nan 8.190 nan 0.000 0.455 185 A N 0.328 123.098 122.820 -0.084 0.000 2.067 185 A HA 0.006 4.327 4.320 0.001 0.000 0.219 185 A C 2.286 179.704 177.584 -0.275 0.000 1.158 185 A CA 1.574 53.528 52.037 -0.138 0.000 0.661 185 A CB -0.762 18.220 19.000 -0.030 0.000 0.801 185 A HN 0.547 nan 8.150 nan 0.000 0.452 186 G N -2.186 106.462 108.800 -0.254 0.000 2.623 186 G HA2 -0.039 3.921 3.960 0.001 0.000 0.214 186 G HA3 -0.039 3.921 3.960 0.001 0.000 0.214 186 G C 1.310 176.095 174.900 -0.192 0.000 1.138 186 G CA 0.550 45.507 45.100 -0.238 0.000 0.794 186 G HN 0.620 nan 8.290 nan 0.000 0.535 187 H N 0.364 119.395 119.070 -0.066 0.000 2.428 187 H HA 0.143 4.699 4.556 0.001 0.000 0.296 187 H C 2.447 177.739 175.328 -0.061 0.000 1.062 187 H CA 0.511 56.531 56.048 -0.047 0.000 1.350 187 H CB 0.018 29.764 29.762 -0.027 0.000 1.403 187 H HN 0.295 nan 8.280 nan 0.000 0.533 188 L N 0.736 121.967 121.223 0.013 0.000 2.313 188 L HA -0.043 4.297 4.340 0.001 0.000 0.214 188 L C 1.970 178.797 176.870 -0.073 0.000 1.119 188 L CA 0.954 55.777 54.840 -0.028 0.000 0.809 188 L CB -0.139 41.892 42.059 -0.046 0.000 0.933 188 L HN 0.189 nan 8.230 nan 0.000 0.449 189 S N -0.696 114.926 115.700 -0.128 0.000 2.605 189 S HA 0.159 4.630 4.470 0.001 0.000 0.217 189 S C 0.980 175.541 174.600 -0.065 0.000 0.958 189 S CA -0.444 57.684 58.200 -0.120 0.000 0.919 189 S CB -0.308 62.779 63.200 -0.188 0.000 0.780 189 S HN 0.333 nan 8.310 nan 0.000 0.507 190 I N 0.596 121.144 120.570 -0.036 0.000 6.673 190 I HA -0.257 3.914 4.170 0.001 0.000 0.126 190 I C -0.450 175.646 176.117 -0.035 0.000 1.823 190 I CA 0.472 61.761 61.300 -0.018 0.000 2.064 190 I CB -1.886 36.101 38.000 -0.021 0.000 3.515 190 I HN 0.535 nan 8.210 nan 0.000 0.178 191 Q N 1.142 120.922 119.800 -0.034 0.000 2.397 191 Q HA 0.560 4.901 4.340 0.001 0.000 0.275 191 Q C -2.354 173.645 176.000 -0.003 0.000 1.090 191 Q CA -1.809 53.964 55.803 -0.050 0.000 0.809 191 Q CB 2.299 30.998 28.738 -0.065 0.000 1.362 191 Q HN -0.027 nan 8.270 nan 0.000 0.431 192 P HA -0.057 nan 4.420 nan 0.000 0.268 192 P C -0.218 177.157 177.300 0.126 0.000 1.208 192 P CA 0.230 63.406 63.100 0.126 0.000 0.777 192 P CB 0.659 32.531 31.700 0.286 0.000 0.875 193 E N 0.004 120.266 120.200 0.103 0.000 2.216 193 E HA -0.119 4.232 4.350 0.001 0.000 0.192 193 E C 1.568 178.200 176.600 0.054 0.000 0.988 193 E CA 1.532 57.956 56.400 0.040 0.000 0.834 193 E CB -0.350 29.378 29.700 0.047 0.000 0.772 193 E HN 0.638 nan 8.360 nan 0.000 0.479 194 T N -1.084 113.518 114.554 0.080 0.000 2.896 194 T HA -0.075 4.275 4.350 0.001 0.000 0.263 194 T C 1.674 176.330 174.700 -0.074 0.000 1.050 194 T CA 0.539 62.624 62.100 -0.024 0.000 1.140 194 T CB -0.445 68.360 68.868 -0.105 0.000 0.877 194 T HN 0.030 nan 8.240 nan 0.000 0.457 195 F N 2.715 122.654 119.950 -0.019 0.000 2.407 195 F HA 0.035 4.562 4.527 0.001 0.000 0.299 195 F C 2.958 178.728 175.800 -0.050 0.000 1.097 195 F CA 0.875 58.856 58.000 -0.031 0.000 1.422 195 F CB -0.320 38.660 39.000 -0.034 0.000 1.067 195 F HN 0.325 nan 8.300 nan 0.000 0.539 196 S N 1.447 117.218 115.700 0.118 0.000 2.345 196 S HA -0.249 4.221 4.470 0.001 0.000 0.220 196 S C 2.027 176.702 174.600 0.124 0.000 1.031 196 S CA 1.169 59.404 58.200 0.059 0.000 0.996 196 S CB -0.805 62.435 63.200 0.066 0.000 0.882 196 S HN 0.555 nan 8.310 nan 0.000 0.445 197 R N 1.159 121.741 120.500 0.137 0.000 2.280 197 R HA 0.239 4.579 4.340 0.001 0.000 0.207 197 R C 1.995 178.336 176.300 0.069 0.000 1.043 197 R CA 1.068 57.261 56.100 0.155 0.000 1.006 197 R CB -0.728 29.604 30.300 0.053 0.000 0.885 197 R HN 0.456 nan 8.270 nan 0.000 0.467 198 I N 0.578 121.148 120.570 0.001 0.000 2.406 198 I HA -0.124 4.047 4.170 0.001 0.000 0.249 198 I C 2.079 178.178 176.117 -0.030 0.000 1.122 198 I CA 0.732 62.010 61.300 -0.038 0.000 1.431 198 I CB -0.161 37.773 38.000 -0.110 0.000 1.087 198 I HN 0.121 nan 8.210 nan 0.000 0.424 199 M N -0.024 119.534 119.600 -0.070 0.000 2.175 199 M HA -0.134 4.346 4.480 0.001 0.000 0.264 199 M C 2.335 178.523 176.300 -0.186 0.000 1.063 199 M CA 1.707 56.922 55.300 -0.141 0.000 1.119 199 M CB -1.476 30.988 32.600 -0.226 0.000 1.377 199 M HN 0.288 nan 8.290 nan 0.000 0.415 200 H N 0.002 119.027 119.070 -0.075 0.000 2.389 200 H HA -0.014 4.543 4.556 0.001 0.000 0.299 200 H C 2.220 177.511 175.328 -0.060 0.000 1.081 200 H CA 1.249 57.221 56.048 -0.128 0.000 1.345 200 H CB -0.159 29.534 29.762 -0.115 0.000 1.393 200 H HN 0.412 nan 8.280 nan 0.000 0.520 201 R N 0.285 120.834 120.500 0.080 0.000 2.090 201 R HA -0.004 4.336 4.340 0.001 0.000 0.228 201 R C 2.595 178.924 176.300 0.049 0.000 1.110 201 R CA 0.485 56.618 56.100 0.055 0.000 0.973 201 R CB -0.126 30.192 30.300 0.029 0.000 0.869 201 R HN 0.202 nan 8.270 nan 0.000 0.440 202 L N -0.295 120.947 121.223 0.032 0.000 2.083 202 L HA -0.104 4.237 4.340 0.001 0.000 0.209 202 L C 2.416 179.330 176.870 0.073 0.000 1.083 202 L CA 1.402 56.264 54.840 0.035 0.000 0.752 202 L CB -0.583 41.486 42.059 0.016 0.000 0.899 202 L HN 0.373 nan 8.230 nan 0.000 0.433 203 G N -1.083 107.793 108.800 0.126 0.000 2.511 203 G HA2 -0.160 3.800 3.960 0.001 0.000 0.217 203 G HA3 -0.160 3.800 3.960 0.001 0.000 0.217 203 G C 1.066 176.114 174.900 0.246 0.000 1.133 203 G CA 0.267 45.539 45.100 0.286 0.000 0.792 203 G HN 0.264 nan 8.290 nan 0.000 0.539 204 D N 0.985 121.489 120.400 0.173 0.000 2.123 204 D HA -0.036 4.604 4.640 0.001 0.000 0.200 204 D C 2.320 178.665 176.300 0.075 0.000 0.976 204 D CA 0.747 54.823 54.000 0.126 0.000 0.831 204 D CB -0.116 40.740 40.800 0.093 0.000 0.974 204 D HN 0.411 nan 8.370 nan 0.000 0.469 205 E N 0.092 120.327 120.200 0.059 0.000 2.285 205 E HA 0.018 4.368 4.350 0.001 0.000 0.194 205 E C 1.716 178.336 176.600 0.033 0.000 0.997 205 E CA 0.546 56.969 56.400 0.038 0.000 0.845 205 E CB 0.008 29.725 29.700 0.029 0.000 0.782 205 E HN 0.165 nan 8.360 nan 0.000 0.491 206 G N 0.959 109.784 108.800 0.043 0.000 3.181 206 G HA2 0.063 4.024 3.960 0.001 0.000 0.219 206 G HA3 0.063 4.024 3.960 0.001 0.000 0.219 206 G C 0.651 175.561 174.900 0.017 0.000 1.182 206 G CA -0.312 44.806 45.100 0.030 0.000 0.791 206 G HN 0.223 nan 8.290 nan 0.000 0.537 207 I N -0.685 119.897 120.570 0.019 0.000 6.532 207 I HA -0.279 3.892 4.170 0.001 0.000 0.126 207 I C 1.013 177.117 176.117 -0.021 0.000 1.811 207 I CA 0.160 61.464 61.300 0.005 0.000 2.115 207 I CB -1.298 36.704 38.000 0.002 0.000 3.474 207 I HN 0.282 nan 8.210 nan 0.000 0.192 208 I N -1.031 119.515 120.570 -0.041 0.000 3.570 208 I HA 0.141 4.312 4.170 0.001 0.000 0.270 208 I C 1.123 177.081 176.117 -0.264 0.000 1.162 208 I CA 0.117 61.317 61.300 -0.168 0.000 1.413 208 I CB 0.182 38.042 38.000 -0.234 0.000 1.437 208 I HN 0.235 nan 8.210 nan 0.000 0.457 209 H N 2.210 121.300 119.070 0.033 0.000 2.499 209 H HA 0.628 5.184 4.556 0.001 0.000 0.340 209 H C -0.874 174.471 175.328 0.029 0.000 1.148 209 H CA -0.428 55.643 56.048 0.038 0.000 1.215 209 H CB 2.563 32.362 29.762 0.063 0.000 1.529 209 H HN -0.006 nan 8.280 nan 0.000 0.510 210 L N 2.076 123.385 121.223 0.143 0.000 2.385 210 L HA 0.188 4.528 4.340 0.001 0.000 0.273 210 L C -0.393 176.513 176.870 0.059 0.000 0.990 210 L CA -0.905 53.982 54.840 0.077 0.000 0.821 210 L CB 2.007 44.093 42.059 0.045 0.000 1.279 210 L HN 0.480 nan 8.230 nan 0.000 0.412 211 D N 3.151 123.575 120.400 0.039 0.000 2.344 211 D HA 0.273 4.914 4.640 0.001 0.000 0.253 211 D C 0.631 176.934 176.300 0.006 0.000 1.255 211 D CA 0.311 54.319 54.000 0.014 0.000 0.894 211 D CB 1.638 42.442 40.800 0.006 0.000 1.067 211 D HN 0.767 nan 8.370 nan 0.000 0.492 212 G N 2.194 110.994 108.800 0.001 0.000 4.543 212 G HA2 0.139 4.099 3.960 0.001 0.000 0.286 212 G HA3 0.139 4.099 3.960 0.001 0.000 0.286 212 G C 0.353 175.247 174.900 -0.010 0.000 1.112 212 G CA -0.705 44.394 45.100 -0.002 0.000 0.870 212 G HN 0.472 nan 8.290 nan 0.000 0.540 213 R N 0.454 120.943 120.500 -0.018 0.000 2.080 213 R HA -0.231 4.110 4.340 0.001 0.000 0.362 213 R C 0.966 177.250 176.300 -0.028 0.000 1.156 213 R CA 0.956 57.041 56.100 -0.024 0.000 0.964 213 R CB -1.269 29.021 30.300 -0.018 0.000 2.865 213 R HN 0.678 nan 8.270 nan 0.000 0.490 214 E N 0.735 120.909 120.200 -0.043 0.000 4.665 214 E HA -0.341 4.009 4.350 0.001 0.000 0.181 214 E C 0.027 176.609 176.600 -0.029 0.000 1.307 214 E CA 2.159 58.533 56.400 -0.043 0.000 2.299 214 E CB -0.815 28.867 29.700 -0.031 0.000 1.862 214 E HN 0.676 nan 8.360 nan 0.000 0.373 215 I N 3.491 124.050 120.570 -0.017 0.000 2.453 215 I HA -0.005 4.165 4.170 0.001 0.000 0.300 215 I C 0.454 176.574 176.117 0.004 0.000 1.159 215 I CA 0.120 61.416 61.300 -0.006 0.000 1.379 215 I CB -0.252 37.745 38.000 -0.005 0.000 1.460 215 I HN 0.098 nan 8.210 nan 0.000 0.601 216 S N 7.011 122.721 115.700 0.017 0.000 2.416 216 S HA 0.456 4.927 4.470 0.001 0.000 0.287 216 S C -0.094 174.539 174.600 0.054 0.000 1.139 216 S CA -0.802 57.425 58.200 0.045 0.000 1.058 216 S CB 0.379 63.626 63.200 0.078 0.000 0.967 216 S HN 0.398 nan 8.310 nan 0.000 0.495 217 I N 3.688 124.282 120.570 0.041 0.000 2.556 217 I HA 0.135 4.305 4.170 0.001 0.000 0.284 217 I C -0.081 176.054 176.117 0.030 0.000 1.114 217 I CA -0.189 61.129 61.300 0.029 0.000 1.418 217 I CB 0.371 38.383 38.000 0.018 0.000 1.394 217 I HN 0.505 nan 8.210 nan 0.000 0.552 218 L N 6.421 127.653 121.223 0.016 0.000 2.305 218 L HA 0.315 4.655 4.340 0.001 0.000 0.284 218 L C 0.290 177.152 176.870 -0.014 0.000 1.013 218 L CA -0.525 54.311 54.840 -0.008 0.000 0.819 218 L CB 1.546 43.601 42.059 -0.008 0.000 1.227 218 L HN 0.558 nan 8.230 nan 0.000 0.417 219 D N 1.570 121.956 120.400 -0.025 0.000 2.202 219 D HA 0.066 4.707 4.640 0.001 0.000 0.214 219 D C 0.609 176.899 176.300 -0.017 0.000 0.967 219 D CA 1.141 55.131 54.000 -0.016 0.000 0.871 219 D CB 0.406 41.197 40.800 -0.014 0.000 1.020 219 D HN 0.391 nan 8.370 nan 0.000 0.474 220 R N 0.855 121.337 120.500 -0.030 0.000 2.393 220 R HA 0.292 4.632 4.340 0.001 0.000 0.310 220 R C 0.271 176.557 176.300 -0.024 0.000 0.968 220 R CA -0.209 55.880 56.100 -0.018 0.000 0.867 220 R CB 1.516 31.807 30.300 -0.014 0.000 1.124 220 R HN -0.099 nan 8.270 nan 0.000 0.450 221 E N 1.361 121.561 120.200 0.001 0.000 2.307 221 E HA 0.059 4.410 4.350 0.001 0.000 0.195 221 E C 1.227 177.844 176.600 0.029 0.000 0.975 221 E CA 0.565 56.965 56.400 0.001 0.000 0.878 221 E CB 0.275 29.977 29.700 0.005 0.000 0.845 221 E HN 0.366 nan 8.360 nan 0.000 0.488 222 R N 0.287 120.839 120.500 0.087 0.000 2.235 222 R HA 0.086 4.427 4.340 0.001 0.000 0.213 222 R C 1.652 178.106 176.300 0.256 0.000 1.059 222 R CA 0.567 56.802 56.100 0.224 0.000 0.997 222 R CB -0.117 30.324 30.300 0.235 0.000 0.884 222 R HN 0.184 nan 8.270 nan 0.000 0.462 223 L N -0.151 121.138 121.223 0.110 0.000 2.341 223 L HA -0.050 4.290 4.340 0.001 0.000 0.214 223 L C 1.610 178.514 176.870 0.057 0.000 1.115 223 L CA 1.101 55.990 54.840 0.081 0.000 0.820 223 L CB -0.046 42.019 42.059 0.010 0.000 0.944 223 L HN 0.178 nan 8.230 nan 0.000 0.452 224 E N -1.034 119.174 120.200 0.015 0.000 2.251 224 E HA -0.056 4.295 4.350 0.001 0.000 0.194 224 E C 2.112 178.697 176.600 -0.025 0.000 0.964 224 E CA 0.479 56.881 56.400 0.003 0.000 0.868 224 E CB 0.156 29.849 29.700 -0.012 0.000 0.828 224 E HN 0.437 nan 8.360 nan 0.000 0.481 225 C N 0.278 119.513 119.300 -0.109 0.000 2.481 225 C HA 0.032 4.492 4.460 0.001 0.000 0.275 225 C C 1.064 175.748 174.990 -0.509 0.000 1.419 225 C CA 0.277 59.092 59.018 -0.338 0.000 1.773 225 C CB -0.831 26.601 27.740 -0.514 0.000 1.862 225 C HN 0.279 nan 8.230 nan 0.000 0.530 226 F N 0.741 120.709 119.950 0.030 0.000 2.791 226 F HA 0.252 4.779 4.527 0.001 0.000 0.316 226 F C 0.704 176.526 175.800 0.037 0.000 1.134 226 F CA -0.591 57.430 58.000 0.035 0.000 1.222 226 F CB -0.254 38.761 39.000 0.025 0.000 1.034 226 F HN 0.141 nan 8.300 nan 0.000 0.516 227 E N 0.000 120.283 120.200 0.139 0.000 2.725 227 E HA 0.000 4.350 4.350 0.001 0.000 0.291 227 E CA 0.000 56.448 56.400 0.081 0.000 0.976 227 E CB 0.000 29.726 29.700 0.043 0.000 0.812 227 E HN 0.000 nan 8.360 nan 0.000 0.440