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 1vsa_1_B DATA FIRST_RESID 2 DATA SEQUENCE AVKKFKPYTP SRRFMTVADF SEITKTEPEK SLVKPLKKTG GRNNQGRITV DATA SEQUENCE RFRGGGHKRL YRIIDFKRWD KVGIPAKVAA IEYDPNRSAR IALLHYVDGE DATA SEQUENCE KRYIIAPDGL QVGQQVVAGP DAPIQVGNAL PLRFIPVGTV VHAVELEPKK DATA SEQUENCE GAKLARAAGT SAQIQGREGD YVILRLPSGE LRKVHGECYA TVGAVGNADH DATA SEQUENCE KNIVLGKAGR SRWLGRRPHV RGAAMNPVDH PHGGGEGRAP RGRPPASPWG DATA SEQUENCE WQTKGLKTRK RRKPSSRFII AR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.575 177.584 -0.014 0.000 1.274 2 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 2 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 3 V N -1.201 118.715 119.914 0.004 0.000 3.129 3 V HA -0.259 3.861 4.120 0.000 0.000 0.179 3 V C 0.838 176.951 176.094 0.031 0.000 0.447 3 V CA 1.515 63.821 62.300 0.010 0.000 1.137 3 V CB -2.209 29.610 31.823 -0.007 0.000 1.301 3 V HN 0.848 nan 8.190 nan 0.000 1.146 4 K N 1.058 121.468 120.400 0.018 0.000 2.539 4 K HA -0.151 4.169 4.320 0.000 0.000 0.238 4 K C 0.463 177.159 176.600 0.161 0.000 1.307 4 K CA 0.804 57.112 56.287 0.035 0.000 1.275 4 K CB -0.312 32.160 32.500 -0.046 0.000 0.891 4 K HN 0.556 nan 8.250 nan 0.000 0.535 5 K N 2.035 122.505 120.400 0.118 0.000 2.578 5 K HA -0.092 4.228 4.320 0.000 0.000 0.279 5 K C 0.016 176.802 176.600 0.310 0.000 0.983 5 K CA 0.644 57.038 56.287 0.178 0.000 1.078 5 K CB 0.052 32.611 32.500 0.098 0.000 0.852 5 K HN 0.166 nan 8.250 nan 0.000 0.490 6 F N 1.650 121.681 119.950 0.136 0.000 2.379 6 F HA 0.233 4.760 4.527 0.000 0.000 0.332 6 F C 0.893 176.807 175.800 0.190 0.000 1.096 6 F CA -0.812 57.288 58.000 0.165 0.000 1.105 6 F CB 1.202 40.330 39.000 0.213 0.000 1.189 6 F HN 0.278 nan 8.300 nan 0.000 0.515 7 K N 5.562 126.040 120.400 0.130 0.000 2.219 7 K HA 0.250 4.570 4.320 0.000 0.000 0.280 7 K C -2.322 174.383 176.600 0.174 0.000 1.104 7 K CA -1.564 54.760 56.287 0.061 0.000 0.925 7 K CB 0.384 32.792 32.500 -0.152 0.000 1.261 7 K HN 0.173 nan 8.250 nan 0.000 0.445 8 P HA 0.029 nan 4.420 nan 0.000 0.214 8 P C -0.890 176.419 177.300 0.016 0.000 1.826 8 P CA -0.356 62.661 63.100 -0.139 0.000 0.977 8 P CB -0.275 30.866 31.700 -0.930 0.000 1.930 9 Y N -1.131 119.105 120.300 -0.108 0.000 2.532 9 Y HA 0.550 5.100 4.550 0.000 0.000 0.283 9 Y C -0.127 175.735 175.900 -0.063 0.000 1.181 9 Y CA -1.942 56.112 58.100 -0.077 0.000 1.256 9 Y CB -0.718 37.715 38.460 -0.045 0.000 1.112 9 Y HN 0.003 nan 8.280 nan 0.000 0.521 10 T N 2.138 116.613 114.554 -0.133 0.000 3.105 10 T HA 0.284 4.634 4.350 0.000 0.000 0.321 10 T C -2.517 172.118 174.700 -0.109 0.000 1.135 10 T CA -1.486 60.501 62.100 -0.189 0.000 1.053 10 T CB 1.905 70.595 68.868 -0.296 0.000 1.133 10 T HN -0.126 nan 8.240 nan 0.000 0.463 11 P HA 0.001 nan 4.420 nan 0.000 0.225 11 P C 1.327 178.602 177.300 -0.042 0.000 1.148 11 P CA 0.655 63.717 63.100 -0.064 0.000 0.779 11 P CB 0.261 31.930 31.700 -0.053 0.000 0.780 12 S N 0.772 116.447 115.700 -0.042 0.000 2.349 12 S HA -0.062 4.408 4.470 0.000 0.000 0.216 12 S C 1.195 175.813 174.600 0.031 0.000 1.033 12 S CA 1.068 59.260 58.200 -0.012 0.000 1.021 12 S CB -0.392 62.803 63.200 -0.007 0.000 0.968 12 S HN 0.286 nan 8.310 nan 0.000 0.426 13 R N 1.586 122.121 120.500 0.058 0.000 2.724 13 R HA 0.290 4.630 4.340 0.000 0.000 0.284 13 R C -0.049 176.343 176.300 0.152 0.000 1.481 13 R CA -0.138 56.052 56.100 0.150 0.000 1.652 13 R CB 0.380 30.822 30.300 0.237 0.000 1.175 13 R HN 0.343 nan 8.270 nan 0.000 0.613 14 R N 0.390 120.919 120.500 0.049 0.000 2.552 14 R HA 0.283 4.623 4.340 0.000 0.000 0.314 14 R C -0.619 175.547 176.300 -0.222 0.000 1.041 14 R CA -0.060 55.968 56.100 -0.119 0.000 1.076 14 R CB 0.207 30.360 30.300 -0.245 0.000 1.290 14 R HN 0.311 nan 8.270 nan 0.000 0.563 15 F N 0.497 120.521 119.950 0.124 0.000 3.816 15 F HA 0.125 4.652 4.527 -0.000 0.000 0.412 15 F C -1.146 174.525 175.800 -0.215 0.000 0.856 15 F CA -0.889 57.127 58.000 0.026 0.000 1.692 15 F CB 0.571 39.579 39.000 0.014 0.000 2.334 15 F HN 0.000 nan 8.300 nan 0.000 0.848 16 M N 0.182 119.482 119.600 -0.501 0.000 2.708 16 M HA 0.677 5.157 4.480 0.000 0.000 0.280 16 M C -0.091 175.467 176.300 -1.237 0.000 1.095 16 M CA -0.447 54.205 55.300 -1.080 0.000 0.822 16 M CB 1.712 33.470 32.600 -1.403 0.000 1.698 16 M HN 0.083 nan 8.290 nan 0.000 0.475 17 T N -0.077 113.908 114.554 -0.948 0.000 2.906 17 T HA 0.817 5.167 4.350 0.000 0.000 0.295 17 T C -1.596 173.226 174.700 0.204 0.000 1.075 17 T CA -0.624 61.370 62.100 -0.177 0.000 1.005 17 T CB 1.946 70.759 68.868 -0.093 0.000 1.136 17 T HN 0.345 nan 8.240 nan 0.000 0.498 18 V N 1.429 121.446 119.914 0.172 0.000 2.709 18 V HA 0.763 4.883 4.120 0.000 0.000 0.308 18 V C 0.283 176.126 176.094 -0.419 0.000 1.062 18 V CA -0.960 61.205 62.300 -0.225 0.000 0.901 18 V CB 1.776 33.373 31.823 -0.378 0.000 1.003 18 V HN 1.161 nan 8.190 nan 0.000 0.425 19 A N 2.479 124.897 122.820 -0.670 0.000 2.310 19 A HA 0.328 4.648 4.320 0.000 0.000 0.260 19 A C 0.254 177.620 177.584 -0.363 0.000 1.112 19 A CA -0.341 51.526 52.037 -0.283 0.000 0.804 19 A CB 0.024 19.094 19.000 0.117 0.000 1.081 19 A HN 0.820 nan 8.150 nan 0.000 0.499 20 D N 1.236 121.616 120.400 -0.034 0.000 2.598 20 D HA 0.056 4.696 4.640 0.000 0.000 0.231 20 D C 0.203 176.623 176.300 0.200 0.000 1.127 20 D CA 0.646 54.661 54.000 0.024 0.000 1.126 20 D CB -0.602 40.221 40.800 0.038 0.000 1.124 20 D HN 0.506 nan 8.370 nan 0.000 0.485 21 F N 0.308 120.260 119.950 0.003 0.000 2.805 21 F HA -0.134 4.393 4.527 -0.000 0.000 0.301 21 F C 2.265 178.058 175.800 -0.013 0.000 1.196 21 F CA -0.376 57.617 58.000 -0.013 0.000 1.439 21 F CB 0.072 39.054 39.000 -0.029 0.000 1.117 21 F HN 0.200 nan 8.300 nan 0.000 0.581 22 S N -0.250 115.544 115.700 0.156 0.000 2.433 22 S HA -0.097 4.373 4.470 0.000 0.000 0.216 22 S C 1.238 175.877 174.600 0.064 0.000 1.031 22 S CA 0.009 58.258 58.200 0.082 0.000 0.931 22 S CB -0.351 62.874 63.200 0.042 0.000 0.875 22 S HN 0.366 nan 8.310 nan 0.000 0.553 23 E N 0.867 121.101 120.200 0.057 0.000 2.311 23 E HA 0.330 4.680 4.350 0.000 0.000 0.198 23 E C 0.346 176.984 176.600 0.064 0.000 1.115 23 E CA -0.345 56.082 56.400 0.045 0.000 1.140 23 E CB -0.088 29.629 29.700 0.028 0.000 1.204 23 E HN 0.557 nan 8.360 nan 0.000 0.446 24 I N -0.334 120.293 120.570 0.094 0.000 3.503 24 I HA 0.028 4.198 4.170 0.000 0.000 0.240 24 I C 0.825 176.979 176.117 0.063 0.000 1.315 24 I CA -0.146 61.227 61.300 0.122 0.000 0.759 24 I CB 0.872 38.991 38.000 0.198 0.000 1.733 24 I HN -0.029 nan 8.210 nan 0.000 0.854 25 T N 1.067 115.644 114.554 0.038 0.000 2.933 25 T HA -0.036 4.314 4.350 0.000 0.000 0.306 25 T C 0.610 175.310 174.700 0.001 0.000 1.045 25 T CA 0.257 62.358 62.100 0.002 0.000 1.143 25 T CB 0.104 68.950 68.868 -0.038 0.000 1.003 25 T HN 0.668 nan 8.240 nan 0.000 0.540 26 K N 2.251 122.656 120.400 0.009 0.000 2.438 26 K HA 0.205 4.525 4.320 0.000 0.000 0.205 26 K C 1.483 178.091 176.600 0.013 0.000 1.033 26 K CA -0.179 56.115 56.287 0.013 0.000 1.089 26 K CB 0.389 32.903 32.500 0.024 0.000 0.857 26 K HN 0.537 nan 8.250 nan 0.000 0.522 27 T N -0.807 113.749 114.554 0.004 0.000 3.053 27 T HA 0.111 4.461 4.350 0.000 0.000 0.236 27 T C 0.257 174.953 174.700 -0.007 0.000 0.996 27 T CA 1.442 63.548 62.100 0.010 0.000 1.185 27 T CB 0.065 68.942 68.868 0.015 0.000 0.892 27 T HN 0.324 nan 8.240 nan 0.000 0.432 28 E N 0.303 120.485 120.200 -0.030 0.000 3.805 28 E HA -0.098 4.252 4.350 0.000 0.000 0.198 28 E C -2.306 174.275 176.600 -0.032 0.000 1.127 28 E CA 1.484 57.857 56.400 -0.045 0.000 2.277 28 E CB -2.042 27.634 29.700 -0.041 0.000 1.763 28 E HN 0.538 nan 8.360 nan 0.000 0.404 29 P HA 0.028 nan 4.420 nan 0.000 0.257 29 P C -0.595 176.710 177.300 0.009 0.000 1.227 29 P CA 0.433 63.531 63.100 -0.002 0.000 0.981 29 P CB 0.147 31.851 31.700 0.007 0.000 1.044 30 E N 2.636 122.836 120.200 -0.000 0.000 2.641 30 E HA -0.124 4.226 4.350 0.000 0.000 0.272 30 E C 0.785 177.419 176.600 0.057 0.000 0.990 30 E CA 0.566 56.966 56.400 0.001 0.000 0.971 30 E CB 0.467 30.163 29.700 -0.007 0.000 0.967 30 E HN 0.394 nan 8.360 nan 0.000 0.464 31 K N 0.867 121.343 120.400 0.128 0.000 2.181 31 K HA 0.076 4.396 4.320 0.000 0.000 0.239 31 K C 0.411 177.097 176.600 0.144 0.000 1.073 31 K CA 0.081 56.505 56.287 0.228 0.000 0.839 31 K CB 0.773 33.617 32.500 0.573 0.000 1.116 31 K HN 0.475 nan 8.250 nan 0.000 0.518 32 S N -1.143 114.622 115.700 0.108 0.000 3.359 32 S HA 0.405 4.875 4.470 0.000 0.000 0.323 32 S C 0.799 175.422 174.600 0.039 0.000 1.143 32 S CA 0.029 58.268 58.200 0.064 0.000 0.989 32 S CB -0.284 62.942 63.200 0.043 0.000 1.375 32 S HN 0.670 nan 8.310 nan 0.000 0.728 33 L N -0.292 120.944 121.223 0.022 0.000 3.833 33 L HA -0.212 4.128 4.340 0.000 0.000 0.053 33 L C 1.178 178.049 176.870 0.002 0.000 4.081 33 L CA 1.673 56.517 54.840 0.005 0.000 0.971 33 L CB -2.180 39.874 42.059 -0.009 0.000 3.354 33 L HN 0.661 nan 8.230 nan 0.000 0.800 34 V N 4.821 124.727 119.914 -0.014 0.000 2.539 34 V HA 0.043 4.163 4.120 0.000 0.000 0.294 34 V C 0.868 176.975 176.094 0.021 0.000 0.994 34 V CA 0.912 63.202 62.300 -0.018 0.000 1.169 34 V CB -0.443 31.348 31.823 -0.054 0.000 0.898 34 V HN 0.671 nan 8.190 nan 0.000 0.471 35 K N 4.536 124.948 120.400 0.021 0.000 1.135 35 K HA -0.166 4.154 4.320 0.000 0.000 0.764 35 K C -2.984 173.652 176.600 0.060 0.000 1.864 35 K CA 0.503 56.822 56.287 0.055 0.000 1.361 35 K CB -2.223 30.352 32.500 0.126 0.000 2.469 35 K HN 0.520 nan 8.250 nan 0.000 0.418 36 P HA 0.672 nan 4.420 nan 0.000 0.348 36 P C -0.155 177.199 177.300 0.090 0.000 1.286 36 P CA -0.328 62.843 63.100 0.119 0.000 0.781 36 P CB 0.668 32.437 31.700 0.115 0.000 1.688 37 L N -5.736 115.563 121.223 0.127 0.000 3.176 37 L HA 0.598 4.938 4.340 0.000 0.000 0.294 37 L C -0.857 176.080 176.870 0.112 0.000 0.981 37 L CA -1.103 53.789 54.840 0.087 0.000 1.015 37 L CB 0.822 42.905 42.059 0.039 0.000 1.591 37 L HN 0.002 nan 8.230 nan 0.000 0.371 38 K N 0.893 121.342 120.400 0.082 0.000 2.847 38 K HA 0.310 4.630 4.320 0.000 0.000 0.213 38 K C 0.614 177.264 176.600 0.083 0.000 1.174 38 K CA -0.174 56.162 56.287 0.080 0.000 1.095 38 K CB 0.103 32.636 32.500 0.056 0.000 1.581 38 K HN 0.632 nan 8.250 nan 0.000 0.514 39 K N -0.796 119.682 120.400 0.131 0.000 2.578 39 K HA -0.248 4.072 4.320 0.000 0.000 0.222 39 K C 0.045 176.684 176.600 0.066 0.000 0.673 39 K CA 2.277 58.633 56.287 0.114 0.000 0.855 39 K CB -1.181 31.452 32.500 0.221 0.000 0.286 39 K HN 0.154 nan 8.250 nan 0.000 1.046 40 T N 0.111 114.703 114.554 0.064 0.000 3.228 40 T HA 0.245 4.595 4.350 0.000 0.000 0.278 40 T C 0.335 175.055 174.700 0.033 0.000 1.014 40 T CA -0.017 62.105 62.100 0.037 0.000 0.904 40 T CB 0.635 69.518 68.868 0.025 0.000 1.110 40 T HN 0.630 nan 8.240 nan 0.000 0.541 41 G N 1.569 110.394 108.800 0.041 0.000 2.279 41 G HA2 0.380 4.340 3.960 0.000 0.000 0.285 41 G HA3 0.380 4.340 3.960 0.000 0.000 0.285 41 G C 0.338 175.257 174.900 0.031 0.000 0.910 41 G CA -0.032 45.090 45.100 0.038 0.000 1.477 41 G HN 0.604 nan 8.290 nan 0.000 0.385 42 G N 2.390 111.202 108.800 0.021 0.000 2.608 42 G HA2 0.443 4.403 3.960 0.000 0.000 0.285 42 G HA3 0.443 4.403 3.960 0.000 0.000 0.285 42 G C 0.302 175.204 174.900 0.003 0.000 1.407 42 G CA -1.008 44.101 45.100 0.016 0.000 1.276 42 G HN 0.542 nan 8.290 nan 0.000 0.587 43 R N 1.486 121.990 120.500 0.007 0.000 2.346 43 R HA 0.105 4.445 4.340 0.000 0.000 0.208 43 R C 1.425 177.717 176.300 -0.014 0.000 1.052 43 R CA 0.582 56.675 56.100 -0.012 0.000 1.116 43 R CB -0.217 30.089 30.300 0.009 0.000 1.003 43 R HN 0.552 nan 8.270 nan 0.000 0.482 44 N N -0.235 118.462 118.700 -0.005 0.000 2.599 44 N HA 0.124 4.864 4.740 0.000 0.000 0.147 44 N C 0.093 175.599 175.510 -0.007 0.000 1.447 44 N CA 0.192 53.242 53.050 0.000 0.000 1.107 44 N CB 0.014 38.507 38.487 0.011 0.000 1.169 44 N HN 0.217 nan 8.380 nan 0.000 0.388 45 N N -0.623 118.076 118.700 -0.002 0.000 3.556 45 N HA -0.141 4.599 4.740 0.000 0.000 0.372 45 N C -0.194 175.315 175.510 -0.001 0.000 1.139 45 N CA -0.202 52.845 53.050 -0.006 0.000 0.742 45 N CB 0.540 39.022 38.487 -0.008 0.000 3.177 45 N HN 0.349 nan 8.380 nan 0.000 0.425 46 Q N 0.567 120.366 119.800 -0.002 0.000 2.515 46 Q HA 0.263 4.603 4.340 0.000 0.000 0.214 46 Q C 0.624 176.626 176.000 0.004 0.000 0.971 46 Q CA 1.574 57.377 55.803 0.000 0.000 0.952 46 Q CB -0.490 28.247 28.738 -0.003 0.000 0.999 46 Q HN 0.752 nan 8.270 nan 0.000 0.524 47 G N 0.265 109.069 108.800 0.007 0.000 4.018 47 G HA2 -0.113 3.847 3.960 0.000 0.000 0.195 47 G HA3 -0.113 3.847 3.960 0.000 0.000 0.195 47 G C -0.386 174.523 174.900 0.014 0.000 1.019 47 G CA -0.339 44.768 45.100 0.011 0.000 0.871 47 G HN 0.252 nan 8.290 nan 0.000 0.339 48 R N 1.563 122.073 120.500 0.015 0.000 2.486 48 R HA 0.630 4.970 4.340 0.000 0.000 0.286 48 R C 0.208 176.521 176.300 0.021 0.000 0.999 48 R CA -1.098 55.015 56.100 0.021 0.000 0.993 48 R CB 0.493 30.810 30.300 0.027 0.000 1.084 48 R HN 0.628 nan 8.270 nan 0.000 0.487 49 I N 2.034 122.619 120.570 0.026 0.000 2.471 49 I HA 0.222 4.392 4.170 0.000 0.000 0.294 49 I C 0.760 176.897 176.117 0.033 0.000 1.123 49 I CA 0.427 61.741 61.300 0.024 0.000 1.336 49 I CB 0.487 38.505 38.000 0.030 0.000 1.430 49 I HN 0.793 nan 8.210 nan 0.000 0.533 50 T N 2.614 117.177 114.554 0.015 0.000 3.037 50 T HA 0.257 4.607 4.350 0.000 0.000 0.252 50 T C 0.688 175.389 174.700 0.001 0.000 1.073 50 T CA 0.541 62.652 62.100 0.018 0.000 1.091 50 T CB -0.283 68.581 68.868 -0.006 0.000 0.935 50 T HN 0.563 nan 8.240 nan 0.000 0.488 51 V N -1.370 118.521 119.914 -0.037 0.000 2.994 51 V HA 0.669 4.789 4.120 0.000 0.000 0.318 51 V C 0.039 176.052 176.094 -0.136 0.000 1.085 51 V CA -1.737 60.504 62.300 -0.098 0.000 0.998 51 V CB 1.664 33.398 31.823 -0.149 0.000 1.063 51 V HN 0.212 nan 8.190 nan 0.000 0.447 52 R N 0.934 121.271 120.500 -0.272 0.000 2.543 52 R HA 0.539 4.879 4.340 0.000 0.000 0.268 52 R C 0.141 176.050 176.300 -0.652 0.000 1.067 52 R CA 0.096 56.015 56.100 -0.302 0.000 1.142 52 R CB 0.577 30.817 30.300 -0.100 0.000 1.110 52 R HN 0.972 nan 8.270 nan 0.000 0.549 53 F N -0.374 119.623 119.950 0.078 0.000 1.381 53 F HA -0.398 4.129 4.527 0.000 0.000 0.066 53 F C -0.125 175.707 175.800 0.054 0.000 0.133 53 F CA 0.554 58.594 58.000 0.067 0.000 0.284 53 F CB -0.498 38.548 39.000 0.078 0.000 0.713 53 F HN 0.752 nan 8.300 nan 0.000 0.665 54 R N -0.377 120.346 120.500 0.371 0.000 2.672 54 R HA 0.144 4.484 4.340 0.000 0.000 0.302 54 R C -0.447 175.934 176.300 0.135 0.000 1.006 54 R CA 0.565 56.794 56.100 0.214 0.000 0.627 54 R CB -2.080 28.277 30.300 0.095 0.000 1.586 54 R HN 1.640 nan 8.270 nan 0.000 0.406 55 G N 0.227 109.109 108.800 0.136 0.000 2.760 55 G HA2 0.684 4.644 3.960 0.000 0.000 0.285 55 G HA3 0.684 4.644 3.960 0.000 0.000 0.285 55 G C 0.464 175.426 174.900 0.103 0.000 1.496 55 G CA 0.437 45.599 45.100 0.104 0.000 1.026 55 G HN 0.694 nan 8.290 nan 0.000 0.536 56 G N 0.972 109.835 108.800 0.105 0.000 1.884 56 G HA2 0.518 4.478 3.960 0.000 0.000 0.053 56 G HA3 0.518 4.478 3.960 0.000 0.000 0.053 56 G C 0.608 175.590 174.900 0.138 0.000 0.780 56 G CA 1.041 46.215 45.100 0.124 0.000 1.118 56 G HN 2.436 nan 8.290 nan 0.000 0.344 57 G N 0.207 109.106 108.800 0.166 0.000 2.684 57 G HA2 0.040 4.000 3.960 0.000 0.000 0.229 57 G HA3 0.040 4.000 3.960 0.000 0.000 0.229 57 G C 0.164 175.186 174.900 0.204 0.000 0.927 57 G CA 1.227 46.428 45.100 0.167 0.000 1.147 57 G HN 2.072 nan 8.290 nan 0.000 0.402 58 H N 3.039 122.173 119.070 0.107 0.000 5.295 58 H HA -0.068 4.488 4.556 0.000 0.000 0.144 58 H C 1.430 176.784 175.328 0.044 0.000 0.601 58 H CA 0.740 56.824 56.048 0.060 0.000 1.316 58 H CB -0.189 29.586 29.762 0.022 0.000 1.482 58 H HN 0.775 nan 8.280 nan 0.000 0.981 59 K N 2.847 123.391 120.400 0.239 0.000 3.679 59 K HA -0.289 4.031 4.320 0.000 0.000 0.274 59 K C -0.006 176.611 176.600 0.029 0.000 0.839 59 K CA 0.379 56.746 56.287 0.135 0.000 0.663 59 K CB -0.429 32.169 32.500 0.164 0.000 1.638 59 K HN 0.588 nan 8.250 nan 0.000 0.443 60 R N 0.708 121.216 120.500 0.013 0.000 2.861 60 R HA 0.275 4.615 4.340 0.000 0.000 0.268 60 R C -0.172 176.115 176.300 -0.022 0.000 1.027 60 R CA 0.231 56.306 56.100 -0.041 0.000 1.163 60 R CB 0.327 30.615 30.300 -0.019 0.000 1.060 60 R HN 0.335 nan 8.270 nan 0.000 0.483 61 L N 1.246 122.444 121.223 -0.041 0.000 2.341 61 L HA 0.308 4.648 4.340 0.000 0.000 0.254 61 L C -1.172 175.708 176.870 0.018 0.000 1.040 61 L CA -0.553 54.293 54.840 0.009 0.000 0.837 61 L CB 1.388 43.449 42.059 0.003 0.000 1.425 61 L HN 0.558 nan 8.230 nan 0.000 0.414 62 Y N 1.322 121.613 120.300 -0.014 0.000 2.849 62 Y HA 0.373 4.923 4.550 0.000 0.000 0.356 62 Y C 0.153 176.056 175.900 0.006 0.000 1.236 62 Y CA -0.841 57.257 58.100 -0.003 0.000 1.508 62 Y CB -0.235 38.232 38.460 0.012 0.000 1.619 62 Y HN 0.356 nan 8.280 nan 0.000 0.513 63 R N 3.344 123.903 120.500 0.099 0.000 3.152 63 R HA 0.116 4.456 4.340 0.000 0.000 0.209 63 R C -0.144 176.248 176.300 0.153 0.000 1.649 63 R CA 0.128 56.289 56.100 0.102 0.000 1.185 63 R CB -0.779 29.511 30.300 -0.016 0.000 1.258 63 R HN 0.601 nan 8.270 nan 0.000 0.656 64 I N 3.981 124.751 120.570 0.332 0.000 2.352 64 I HA 0.168 4.338 4.170 0.000 0.000 0.290 64 I C 0.800 177.017 176.117 0.167 0.000 1.036 64 I CA -0.619 60.903 61.300 0.370 0.000 1.336 64 I CB 0.429 38.798 38.000 0.614 0.000 1.407 64 I HN 0.473 nan 8.210 nan 0.000 0.497 65 I N 4.565 125.192 120.570 0.094 0.000 3.639 65 I HA 0.451 4.621 4.170 0.000 0.000 0.181 65 I C -0.362 175.481 176.117 -0.457 0.000 1.523 65 I CA -0.331 60.938 61.300 -0.051 0.000 0.713 65 I CB 0.121 38.126 38.000 0.007 0.000 1.888 65 I HN 0.471 nan 8.210 nan 0.000 0.943 66 D N -2.136 117.887 120.400 -0.629 0.000 2.533 66 D HA 0.599 5.239 4.640 0.000 0.000 0.247 66 D C -1.257 174.401 176.300 -1.071 0.000 1.056 66 D CA -0.429 52.908 54.000 -1.106 0.000 1.054 66 D CB 1.827 42.304 40.800 -0.538 0.000 1.400 66 D HN 0.505 nan 8.370 nan 0.000 0.533 67 F N -0.942 119.014 119.950 0.010 0.000 2.496 67 F HA 0.448 4.975 4.527 0.000 0.000 0.373 67 F C -0.698 175.133 175.800 0.051 0.000 1.379 67 F CA -0.841 57.168 58.000 0.016 0.000 1.066 67 F CB -0.159 38.864 39.000 0.039 0.000 1.338 67 F HN -0.083 nan 8.300 nan 0.000 0.505 68 K N 1.206 121.676 120.400 0.117 0.000 2.561 68 K HA 0.522 4.842 4.320 0.000 0.000 0.254 68 K C -0.710 175.906 176.600 0.026 0.000 0.942 68 K CA -0.767 55.621 56.287 0.169 0.000 0.818 68 K CB 3.075 35.780 32.500 0.341 0.000 1.306 68 K HN 0.263 nan 8.250 nan 0.000 0.435 69 R N 2.595 123.025 120.500 -0.116 0.000 2.579 69 R HA 0.153 4.493 4.340 0.000 0.000 0.386 69 R C -0.782 175.543 176.300 0.040 0.000 1.065 69 R CA -0.147 55.939 56.100 -0.022 0.000 1.143 69 R CB 0.187 30.461 30.300 -0.043 0.000 1.357 69 R HN 0.702 nan 8.270 nan 0.000 0.644 70 W N 0.459 121.893 121.300 0.223 0.000 2.863 70 W HA 0.048 4.708 4.660 0.000 0.000 0.258 70 W C 1.644 178.181 176.519 0.031 0.000 1.298 70 W CA 0.475 57.869 57.345 0.082 0.000 1.451 70 W CB 0.275 29.762 29.460 0.046 0.000 1.107 70 W HN 0.283 nan 8.180 nan 0.000 0.641 71 D N 1.025 121.575 120.400 0.249 0.000 2.107 71 D HA -0.094 4.546 4.640 0.000 0.000 0.204 71 D C 0.712 177.086 176.300 0.123 0.000 0.978 71 D CA 0.964 55.059 54.000 0.158 0.000 0.852 71 D CB -0.832 40.051 40.800 0.138 0.000 1.008 71 D HN -0.064 nan 8.370 nan 0.000 0.458 72 K N 1.803 122.292 120.400 0.149 0.000 2.278 72 K HA 0.210 4.530 4.320 0.000 0.000 0.237 72 K C 0.726 177.390 176.600 0.107 0.000 1.229 72 K CA -0.232 56.141 56.287 0.143 0.000 1.155 72 K CB 0.606 33.272 32.500 0.277 0.000 1.590 72 K HN 0.083 nan 8.250 nan 0.000 0.290 73 V N 0.198 120.150 119.914 0.063 0.000 3.504 73 V HA -0.067 4.053 4.120 0.000 0.000 0.273 73 V C 0.993 177.105 176.094 0.031 0.000 1.228 73 V CA 0.820 63.140 62.300 0.033 0.000 1.189 73 V CB -1.083 30.720 31.823 -0.034 0.000 0.881 73 V HN 0.764 nan 8.190 nan 0.000 0.529 74 G N -0.447 108.364 108.800 0.018 0.000 3.021 74 G HA2 0.394 4.354 3.960 0.000 0.000 0.243 74 G HA3 0.394 4.354 3.960 0.000 0.000 0.243 74 G C -0.405 174.435 174.900 -0.100 0.000 3.652 74 G CA -0.425 44.656 45.100 -0.032 0.000 0.499 74 G HN 0.155 nan 8.290 nan 0.000 0.342 75 I N -0.269 120.178 120.570 -0.206 0.000 5.285 75 I HA 0.112 4.282 4.170 0.000 0.000 0.351 75 I C -1.844 173.802 176.117 -0.786 0.000 1.206 75 I CA -0.496 60.514 61.300 -0.484 0.000 1.527 75 I CB 0.888 38.540 38.000 -0.579 0.000 1.694 75 I HN 0.215 nan 8.210 nan 0.000 0.585 76 P HA -0.040 nan 4.420 nan 0.000 0.269 76 P C -0.245 176.926 177.300 -0.216 0.000 1.185 76 P CA 0.923 63.858 63.100 -0.276 0.000 0.769 76 P CB 1.314 33.005 31.700 -0.014 0.000 0.809 77 A N 2.663 125.429 122.820 -0.090 0.000 4.069 77 A HA 0.607 4.927 4.320 0.000 0.000 0.188 77 A C -0.568 176.978 177.584 -0.063 0.000 0.718 77 A CA -0.352 51.641 52.037 -0.073 0.000 0.753 77 A CB 0.345 19.312 19.000 -0.056 0.000 1.566 77 A HN 0.516 nan 8.150 nan 0.000 0.836 78 K N 0.326 120.654 120.400 -0.120 0.000 2.156 78 K HA 0.651 4.971 4.320 0.000 0.000 0.271 78 K C -0.759 175.676 176.600 -0.274 0.000 0.995 78 K CA -0.539 55.647 56.287 -0.169 0.000 0.890 78 K CB 1.529 33.945 32.500 -0.139 0.000 1.073 78 K HN 0.246 nan 8.250 nan 0.000 0.454 79 V N 1.758 121.587 119.914 -0.141 0.000 3.096 79 V HA 0.351 4.471 4.120 0.000 0.000 0.306 79 V C 0.651 176.673 176.094 -0.119 0.000 1.088 79 V CA 0.718 62.957 62.300 -0.102 0.000 1.129 79 V CB 0.949 32.754 31.823 -0.031 0.000 1.014 79 V HN 1.063 nan 8.190 nan 0.000 0.486 80 A N 2.526 125.316 122.820 -0.050 0.000 2.716 80 A HA 0.665 4.985 4.320 0.000 0.000 0.206 80 A C -0.041 177.581 177.584 0.063 0.000 1.811 80 A CA 0.404 52.453 52.037 0.020 0.000 1.537 80 A CB -0.168 18.879 19.000 0.079 0.000 0.975 80 A HN 2.017 nan 8.150 nan 0.000 0.698 81 A N 0.360 123.202 122.820 0.037 0.000 1.922 81 A HA 0.424 4.744 4.320 0.000 0.000 0.272 81 A C -0.401 177.176 177.584 -0.013 0.000 1.356 81 A CA -0.248 51.803 52.037 0.024 0.000 1.041 81 A CB -0.779 18.250 19.000 0.048 0.000 1.197 81 A HN 0.634 nan 8.150 nan 0.000 0.533 82 I N 2.667 123.240 120.570 0.004 0.000 2.426 82 I HA 0.005 4.176 4.170 0.000 0.000 0.282 82 I C 1.236 177.358 176.117 0.009 0.000 1.064 82 I CA 0.193 61.502 61.300 0.016 0.000 2.047 82 I CB -0.589 37.440 38.000 0.048 0.000 1.497 82 I HN 0.709 nan 8.210 nan 0.000 0.899 83 E N 2.060 122.232 120.200 -0.046 0.000 4.160 83 E HA 0.043 4.393 4.350 0.000 0.000 0.567 83 E C -0.534 176.107 176.600 0.068 0.000 0.435 83 E CA 0.862 57.232 56.400 -0.049 0.000 3.714 83 E CB 0.269 29.877 29.700 -0.153 0.000 2.058 83 E HN 0.365 nan 8.360 nan 0.000 0.333 84 Y N -0.258 119.960 120.300 -0.137 0.000 2.952 84 Y HA 0.186 4.736 4.550 0.000 0.000 0.346 84 Y C -2.170 173.675 175.900 -0.092 0.000 1.388 84 Y CA -0.793 57.254 58.100 -0.089 0.000 1.097 84 Y CB 1.363 39.767 38.460 -0.093 0.000 1.732 84 Y HN 0.526 nan 8.280 nan 0.000 0.431 85 D N 0.954 120.636 120.400 -1.197 0.000 2.663 85 D HA 0.267 4.907 4.640 0.000 0.000 0.233 85 D C -2.874 172.640 176.300 -1.310 0.000 1.240 85 D CA -1.545 51.930 54.000 -0.876 0.000 0.774 85 D CB 2.437 42.940 40.800 -0.495 0.000 1.443 85 D HN 0.318 nan 8.370 nan 0.000 0.441 86 P HA -0.052 nan 4.420 nan 0.000 0.224 86 P C 0.791 177.957 177.300 -0.223 0.000 1.157 86 P CA 0.548 63.465 63.100 -0.304 0.000 0.799 86 P CB 0.573 32.165 31.700 -0.180 0.000 0.809 87 N N 1.254 119.790 118.700 -0.273 0.000 2.005 87 N HA -0.151 4.589 4.740 0.000 0.000 0.199 87 N C 1.582 177.015 175.510 -0.129 0.000 1.054 87 N CA 1.505 54.431 53.050 -0.207 0.000 0.864 87 N CB -0.393 37.934 38.487 -0.268 0.000 1.063 87 N HN 0.389 nan 8.380 nan 0.000 0.428 88 R N -0.861 119.560 120.500 -0.133 0.000 3.132 88 R HA 0.434 4.774 4.340 0.000 0.000 0.257 88 R C -1.073 175.228 176.300 0.002 0.000 1.203 88 R CA -0.683 55.388 56.100 -0.048 0.000 1.008 88 R CB 0.498 30.774 30.300 -0.040 0.000 1.378 88 R HN -0.209 nan 8.270 nan 0.000 0.448 89 S N -0.234 115.468 115.700 0.004 0.000 2.416 89 S HA 0.623 5.093 4.470 0.000 0.000 0.287 89 S C -0.765 173.912 174.600 0.128 0.000 1.139 89 S CA 0.093 58.309 58.200 0.025 0.000 1.058 89 S CB 0.959 63.937 63.200 -0.370 0.000 0.967 89 S HN 0.700 nan 8.310 nan 0.000 0.495 90 A N 3.948 126.881 122.820 0.188 0.000 1.662 90 A HA 0.177 4.497 4.320 0.000 0.000 0.241 90 A C -0.254 177.411 177.584 0.135 0.000 1.562 90 A CA -0.868 51.268 52.037 0.165 0.000 1.589 90 A CB -0.111 18.954 19.000 0.109 0.000 0.821 90 A HN 0.705 nan 8.150 nan 0.000 0.767 91 R N 1.544 122.168 120.500 0.207 0.000 2.816 91 R HA 0.118 4.458 4.340 0.000 0.000 0.344 91 R C 0.703 177.035 176.300 0.053 0.000 1.065 91 R CA 0.183 56.390 56.100 0.178 0.000 0.995 91 R CB -0.661 29.758 30.300 0.200 0.000 0.984 91 R HN 0.931 nan 8.270 nan 0.000 0.435 92 I N -0.127 120.428 120.570 -0.025 0.000 3.089 92 I HA -0.099 4.071 4.170 0.000 0.000 0.321 92 I C 0.280 176.326 176.117 -0.119 0.000 1.222 92 I CA 0.093 61.339 61.300 -0.089 0.000 1.452 92 I CB 0.177 38.055 38.000 -0.204 0.000 1.321 92 I HN 0.418 nan 8.210 nan 0.000 0.539 93 A N 7.361 130.165 122.820 -0.027 0.000 2.328 93 A HA 0.499 4.819 4.320 0.000 0.000 0.284 93 A C 0.013 177.642 177.584 0.075 0.000 1.160 93 A CA -0.731 51.309 52.037 0.005 0.000 0.818 93 A CB 0.560 19.582 19.000 0.036 0.000 1.087 93 A HN 0.999 nan 8.150 nan 0.000 0.504 94 L N 5.325 126.600 121.223 0.088 0.000 2.512 94 L HA 0.407 4.747 4.340 0.000 0.000 0.247 94 L C -0.754 176.219 176.870 0.172 0.000 1.204 94 L CA -0.535 54.489 54.840 0.306 0.000 1.153 94 L CB -0.510 41.750 42.059 0.335 0.000 1.415 94 L HN 0.702 nan 8.230 nan 0.000 0.406 95 L N 0.336 121.617 121.223 0.097 0.000 2.282 95 L HA 0.511 4.851 4.340 0.000 0.000 0.288 95 L C -0.120 176.734 176.870 -0.027 0.000 1.033 95 L CA -0.988 53.790 54.840 -0.102 0.000 0.807 95 L CB 0.855 42.862 42.059 -0.087 0.000 1.209 95 L HN 0.299 nan 8.230 nan 0.000 0.423 96 H N 1.774 120.900 119.070 0.092 0.000 3.038 96 H HA -0.003 4.553 4.556 -0.000 0.000 0.338 96 H C -0.513 174.893 175.328 0.130 0.000 1.041 96 H CA 0.157 56.258 56.048 0.089 0.000 1.394 96 H CB 0.586 30.380 29.762 0.053 0.000 1.357 96 H HN 0.746 nan 8.280 nan 0.000 0.600 97 Y N 1.633 121.984 120.300 0.084 0.000 3.197 97 Y HA 0.217 4.767 4.550 0.000 0.000 0.390 97 Y C 1.321 177.245 175.900 0.039 0.000 1.059 97 Y CA 0.217 58.334 58.100 0.028 0.000 1.483 97 Y CB 0.142 38.600 38.460 -0.003 0.000 1.308 97 Y HN 0.325 nan 8.280 nan 0.000 0.757 98 V N -1.244 118.695 119.914 0.042 0.000 3.034 98 V HA -0.035 4.085 4.120 0.000 0.000 0.243 98 V C 0.629 176.762 176.094 0.065 0.000 1.717 98 V CA 0.580 62.865 62.300 -0.024 0.000 1.035 98 V CB -0.238 31.481 31.823 -0.174 0.000 0.973 98 V HN 0.653 nan 8.190 nan 0.000 0.404 99 D N 2.469 122.986 120.400 0.195 0.000 2.429 99 D HA 0.150 4.790 4.640 0.000 0.000 0.237 99 D C 1.371 177.733 176.300 0.103 0.000 1.045 99 D CA 1.356 55.458 54.000 0.171 0.000 0.974 99 D CB -0.460 40.500 40.800 0.266 0.000 0.871 99 D HN 0.918 nan 8.370 nan 0.000 0.525 100 G N -0.681 108.170 108.800 0.086 0.000 2.204 100 G HA2 -0.256 3.704 3.960 0.000 0.000 0.244 100 G HA3 -0.256 3.704 3.960 0.000 0.000 0.244 100 G C -0.291 174.637 174.900 0.047 0.000 1.062 100 G CA 0.085 45.215 45.100 0.049 0.000 0.798 100 G HN 0.534 nan 8.290 nan 0.000 0.496 101 E N -1.436 118.814 120.200 0.084 0.000 2.388 101 E HA 0.428 4.778 4.350 0.000 0.000 0.282 101 E C -0.291 176.366 176.600 0.096 0.000 1.026 101 E CA -0.997 55.427 56.400 0.039 0.000 0.820 101 E CB 1.379 31.066 29.700 -0.022 0.000 1.226 101 E HN 0.116 nan 8.360 nan 0.000 0.432 102 K N 0.952 121.362 120.400 0.016 0.000 2.583 102 K HA 0.592 4.912 4.320 0.000 0.000 0.263 102 K C -0.421 176.124 176.600 -0.092 0.000 1.038 102 K CA -0.657 55.664 56.287 0.058 0.000 1.031 102 K CB 0.767 33.301 32.500 0.058 0.000 1.399 102 K HN 0.197 nan 8.250 nan 0.000 0.531 103 R N -0.605 119.851 120.500 -0.073 0.000 2.716 103 R HA 0.373 4.713 4.340 0.000 0.000 0.271 103 R C -1.377 174.959 176.300 0.060 0.000 1.028 103 R CA -0.670 55.341 56.100 -0.148 0.000 0.883 103 R CB 0.840 31.039 30.300 -0.168 0.000 1.250 103 R HN 0.649 nan 8.270 nan 0.000 0.465 104 Y N 0.408 120.663 120.300 -0.075 0.000 2.536 104 Y HA 0.589 5.139 4.550 -0.000 0.000 0.347 104 Y C 0.767 176.630 175.900 -0.062 0.000 1.000 104 Y CA -0.714 57.356 58.100 -0.050 0.000 1.051 104 Y CB 2.878 41.312 38.460 -0.044 0.000 1.259 104 Y HN 0.581 nan 8.280 nan 0.000 0.468 105 I N 1.026 121.672 120.570 0.125 0.000 1.266 105 I HA 0.281 4.451 4.170 0.000 0.000 0.343 105 I C -1.845 174.309 176.117 0.062 0.000 0.395 105 I CA -0.379 60.963 61.300 0.070 0.000 3.296 105 I CB 1.288 39.322 38.000 0.055 0.000 1.588 105 I HN 0.513 nan 8.210 nan 0.000 0.544 106 I N 1.023 121.642 120.570 0.082 0.000 2.602 106 I HA 0.579 4.749 4.170 0.000 0.000 0.274 106 I C -0.511 175.657 176.117 0.086 0.000 1.191 106 I CA -0.728 60.624 61.300 0.086 0.000 1.068 106 I CB 1.492 39.558 38.000 0.111 0.000 1.274 106 I HN 0.325 nan 8.210 nan 0.000 0.485 107 A N 8.304 131.161 122.820 0.061 0.000 2.729 107 A HA 0.381 4.701 4.320 0.000 0.000 0.291 107 A C -1.914 175.683 177.584 0.021 0.000 1.574 107 A CA -0.706 51.358 52.037 0.044 0.000 1.194 107 A CB -1.025 17.995 19.000 0.034 0.000 1.047 107 A HN 0.625 nan 8.150 nan 0.000 0.578 108 P HA -0.053 nan 4.420 nan 0.000 0.272 108 P C -0.214 177.039 177.300 -0.079 0.000 1.248 108 P CA -0.181 62.870 63.100 -0.083 0.000 0.799 108 P CB 0.481 32.050 31.700 -0.217 0.000 0.997 109 D N -0.109 120.226 120.400 -0.109 0.000 2.380 109 D HA 0.258 4.898 4.640 0.000 0.000 0.270 109 D C 0.877 177.130 176.300 -0.079 0.000 1.363 109 D CA 1.043 54.987 54.000 -0.092 0.000 1.057 109 D CB -1.516 39.217 40.800 -0.112 0.000 1.096 109 D HN 0.622 nan 8.370 nan 0.000 0.524 110 G N 3.338 112.106 108.800 -0.054 0.000 2.507 110 G HA2 0.031 3.991 3.960 0.000 0.000 0.225 110 G HA3 0.031 3.991 3.960 0.000 0.000 0.225 110 G C -1.071 173.813 174.900 -0.027 0.000 1.078 110 G CA -0.647 44.428 45.100 -0.042 0.000 0.939 110 G HN 0.406 nan 8.290 nan 0.000 0.538 111 L N 0.937 122.149 121.223 -0.018 0.000 2.482 111 L HA 0.704 5.044 4.340 0.000 0.000 0.269 111 L C -0.901 175.968 176.870 -0.002 0.000 0.967 111 L CA -0.649 54.187 54.840 -0.007 0.000 0.851 111 L CB 1.951 44.010 42.059 -0.000 0.000 1.242 111 L HN 0.291 nan 8.230 nan 0.000 0.404 112 Q N 4.137 123.935 119.800 -0.003 0.000 2.506 112 Q HA 0.503 4.843 4.340 0.000 0.000 0.242 112 Q C 0.566 176.566 176.000 0.000 0.000 1.060 112 Q CA -0.137 55.667 55.803 0.001 0.000 0.826 112 Q CB 0.828 29.567 28.738 0.001 0.000 1.169 112 Q HN 0.533 nan 8.270 nan 0.000 0.521 113 V N 2.823 122.738 119.914 0.002 0.000 0.689 113 V HA -0.525 3.595 4.120 0.000 0.000 0.092 113 V C 1.824 177.907 176.094 -0.018 0.000 0.824 113 V CA 2.236 64.534 62.300 -0.002 0.000 3.107 113 V CB -2.007 29.826 31.823 0.017 0.000 0.218 113 V HN 0.929 nan 8.190 nan 0.000 0.142 114 G N 0.194 108.992 108.800 -0.003 0.000 3.331 114 G HA2 -0.454 3.506 3.960 0.000 0.000 0.259 114 G HA3 -0.454 3.506 3.960 0.000 0.000 0.259 114 G C 0.579 175.464 174.900 -0.025 0.000 1.004 114 G CA 1.591 46.689 45.100 -0.004 0.000 0.753 114 G HN 1.201 nan 8.290 nan 0.000 1.125 115 Q N 0.959 120.749 119.800 -0.015 0.000 3.108 115 Q HA -0.160 4.180 4.340 0.000 0.000 0.223 115 Q C 1.099 177.081 176.000 -0.030 0.000 1.434 115 Q CA 0.752 56.545 55.803 -0.017 0.000 0.695 115 Q CB -0.051 28.679 28.738 -0.012 0.000 0.849 115 Q HN 0.680 nan 8.270 nan 0.000 0.406 116 Q N 0.645 120.428 119.800 -0.028 0.000 2.763 116 Q HA 0.484 4.824 4.340 0.000 0.000 0.248 116 Q C 0.574 176.554 176.000 -0.033 0.000 1.149 116 Q CA -0.109 55.671 55.803 -0.039 0.000 0.781 116 Q CB 0.342 29.061 28.738 -0.032 0.000 4.267 116 Q HN 0.527 nan 8.270 nan 0.000 0.430 117 V N -1.837 118.053 119.914 -0.041 0.000 3.221 117 V HA 0.610 4.730 4.120 0.000 0.000 0.299 117 V C -1.134 174.925 176.094 -0.058 0.000 1.594 117 V CA -0.734 61.543 62.300 -0.038 0.000 1.036 117 V CB 2.212 34.020 31.823 -0.025 0.000 1.107 117 V HN 0.492 nan 8.190 nan 0.000 0.476 118 V N -0.884 118.995 119.914 -0.057 0.000 3.121 118 V HA 0.827 4.947 4.120 0.000 0.000 0.263 118 V C -1.055 175.012 176.094 -0.044 0.000 1.795 118 V CA 0.451 62.714 62.300 -0.063 0.000 0.979 118 V CB 1.814 33.607 31.823 -0.050 0.000 1.335 118 V HN 2.129 nan 8.190 nan 0.000 0.462 119 A N 2.076 124.880 122.820 -0.026 0.000 2.548 119 A HA 1.099 5.419 4.320 0.000 0.000 0.282 119 A C 0.176 177.786 177.584 0.043 0.000 1.288 119 A CA -0.360 51.691 52.037 0.024 0.000 0.748 119 A CB 1.352 20.398 19.000 0.075 0.000 1.339 119 A HN 2.816 nan 8.150 nan 0.000 0.475 120 G N -1.433 107.431 108.800 0.106 0.000 3.326 120 G HA2 0.213 4.173 3.960 0.000 0.000 0.681 120 G HA3 0.213 4.173 3.960 0.000 0.000 0.681 120 G C -2.928 171.982 174.900 0.017 0.000 1.255 120 G CA -0.285 44.826 45.100 0.017 0.000 0.976 120 G HN 0.437 nan 8.290 nan 0.000 0.563 121 P HA 0.114 nan 4.420 nan 0.000 0.274 121 P C 0.570 177.645 177.300 -0.375 0.000 1.370 121 P CA 1.537 64.496 63.100 -0.235 0.000 0.760 121 P CB 0.189 31.630 31.700 -0.433 0.000 1.308 122 D N -3.622 116.672 120.400 -0.176 0.000 2.475 122 D HA 0.095 4.735 4.640 0.000 0.000 0.306 122 D C 0.334 176.610 176.300 -0.039 0.000 1.304 122 D CA -0.119 53.807 54.000 -0.123 0.000 0.862 122 D CB -0.439 40.280 40.800 -0.135 0.000 1.306 122 D HN -0.046 nan 8.370 nan 0.000 0.494 123 A N 1.553 124.358 122.820 -0.024 0.000 2.279 123 A HA 0.667 4.987 4.320 0.000 0.000 0.303 123 A C -2.140 175.448 177.584 0.007 0.000 1.108 123 A CA -1.142 50.891 52.037 -0.007 0.000 0.830 123 A CB 0.179 19.174 19.000 -0.008 0.000 1.106 123 A HN -0.001 nan 8.150 nan 0.000 0.493 124 P HA -0.115 nan 4.420 nan 0.000 0.275 124 P C 0.228 177.533 177.300 0.008 0.000 1.255 124 P CA 0.620 63.724 63.100 0.006 0.000 0.843 124 P CB 0.165 31.865 31.700 -0.001 0.000 0.948 125 I N -3.648 116.928 120.570 0.009 0.000 3.654 125 I HA 0.214 4.384 4.170 0.000 0.000 0.337 125 I C 0.631 176.753 176.117 0.007 0.000 1.568 125 I CA -0.680 60.627 61.300 0.011 0.000 1.115 125 I CB -0.462 37.549 38.000 0.019 0.000 1.300 125 I HN 0.218 nan 8.210 nan 0.000 0.471 126 Q N 1.479 121.280 119.800 0.001 0.000 2.297 126 Q HA 0.263 4.603 4.340 0.000 0.000 0.267 126 Q C -0.167 175.837 176.000 0.007 0.000 1.006 126 Q CA -0.528 55.276 55.803 0.001 0.000 0.896 126 Q CB 1.604 30.338 28.738 -0.006 0.000 1.186 126 Q HN 0.283 nan 8.270 nan 0.000 0.392 127 V N 4.348 124.272 119.914 0.016 0.000 2.797 127 V HA 0.016 4.136 4.120 0.000 0.000 0.264 127 V C 1.332 177.455 176.094 0.049 0.000 0.949 127 V CA 1.798 64.123 62.300 0.041 0.000 1.166 127 V CB -1.293 30.546 31.823 0.026 0.000 0.901 127 V HN 1.103 nan 8.190 nan 0.000 0.464 128 G N 3.308 112.134 108.800 0.044 0.000 2.147 128 G HA2 -0.172 3.788 3.960 0.000 0.000 0.128 128 G HA3 -0.172 3.788 3.960 0.000 0.000 0.128 128 G C -0.134 174.733 174.900 -0.055 0.000 1.026 128 G CA -0.323 44.774 45.100 -0.005 0.000 0.693 128 G HN 0.585 nan 8.290 nan 0.000 0.499 129 N N 0.877 119.544 118.700 -0.056 0.000 2.419 129 N HA 0.672 5.412 4.740 0.000 0.000 0.277 129 N C 0.073 175.504 175.510 -0.132 0.000 1.006 129 N CA 0.546 53.555 53.050 -0.068 0.000 0.923 129 N CB 1.609 40.078 38.487 -0.030 0.000 1.140 129 N HN 0.564 nan 8.380 nan 0.000 0.488 130 A N 3.756 126.468 122.820 -0.180 0.000 2.292 130 A HA 0.747 5.067 4.320 0.000 0.000 0.319 130 A C -0.607 176.973 177.584 -0.007 0.000 1.206 130 A CA -0.463 51.303 52.037 -0.451 0.000 0.835 130 A CB 0.558 19.004 19.000 -0.925 0.000 1.164 130 A HN 0.710 nan 8.150 nan 0.000 0.505 131 L N 2.903 124.140 121.223 0.024 0.000 2.700 131 L HA 0.397 4.737 4.340 0.000 0.000 0.255 131 L C -2.973 174.170 176.870 0.455 0.000 0.933 131 L CA -1.714 53.377 54.840 0.419 0.000 0.920 131 L CB 2.866 45.034 42.059 0.183 0.000 1.472 131 L HN 0.429 nan 8.230 nan 0.000 0.426 132 P HA 0.090 nan 4.420 nan 0.000 0.271 132 P C 0.659 178.239 177.300 0.466 0.000 1.216 132 P CA -0.331 63.105 63.100 0.560 0.000 0.776 132 P CB 0.581 32.715 31.700 0.724 0.000 0.881 133 L N 2.228 123.610 121.223 0.265 0.000 2.447 133 L HA -0.153 4.187 4.340 0.000 0.000 0.225 133 L C 1.825 178.699 176.870 0.006 0.000 1.148 133 L CA 1.562 56.485 54.840 0.138 0.000 0.808 133 L CB -0.611 41.509 42.059 0.100 0.000 0.928 133 L HN 0.473 nan 8.230 nan 0.000 0.448 134 R N -0.225 120.181 120.500 -0.157 0.000 2.339 134 R HA -0.075 4.265 4.340 0.000 0.000 0.199 134 R C 0.070 175.756 176.300 -1.023 0.000 1.018 134 R CA 0.517 56.206 56.100 -0.684 0.000 1.036 134 R CB -0.151 29.552 30.300 -0.994 0.000 0.899 134 R HN 0.310 nan 8.270 nan 0.000 0.473 135 F N -1.738 118.247 119.950 0.058 0.000 2.656 135 F HA 0.413 4.940 4.527 0.000 0.000 0.363 135 F C 0.104 175.933 175.800 0.049 0.000 1.313 135 F CA -0.764 57.266 58.000 0.049 0.000 1.089 135 F CB -0.110 38.921 39.000 0.052 0.000 1.247 135 F HN -0.242 nan 8.300 nan 0.000 0.509 136 I N -0.030 120.644 120.570 0.174 0.000 3.445 136 I HA 0.588 4.758 4.170 0.000 0.000 0.303 136 I C -1.882 174.280 176.117 0.075 0.000 1.129 136 I CA -2.515 58.862 61.300 0.129 0.000 0.989 136 I CB 2.117 40.196 38.000 0.131 0.000 1.314 136 I HN -0.190 nan 8.210 nan 0.000 0.488 137 P HA -0.010 nan 4.420 nan 0.000 0.286 137 P C 0.105 177.426 177.300 0.035 0.000 1.278 137 P CA 0.003 63.128 63.100 0.042 0.000 0.785 137 P CB 0.334 32.057 31.700 0.038 0.000 1.269 138 V N -4.470 115.461 119.914 0.028 0.000 3.240 138 V HA 0.371 4.491 4.120 0.000 0.000 0.218 138 V C 1.497 177.606 176.094 0.025 0.000 1.190 138 V CA 1.067 63.382 62.300 0.025 0.000 1.280 138 V CB -1.527 30.308 31.823 0.019 0.000 1.244 138 V HN 0.484 nan 8.190 nan 0.000 0.512 139 G N 3.576 112.389 108.800 0.022 0.000 3.397 139 G HA2 0.275 4.235 3.960 0.000 0.000 0.248 139 G HA3 0.275 4.235 3.960 0.000 0.000 0.248 139 G C 0.607 175.520 174.900 0.022 0.000 1.284 139 G CA 0.631 45.743 45.100 0.020 0.000 1.570 139 G HN 0.877 nan 8.290 nan 0.000 0.587 140 T N -1.898 112.672 114.554 0.027 0.000 2.791 140 T HA 0.341 4.691 4.350 0.000 0.000 0.323 140 T C 0.090 174.807 174.700 0.029 0.000 1.082 140 T CA 0.284 62.402 62.100 0.030 0.000 1.084 140 T CB 1.710 70.601 68.868 0.038 0.000 0.992 140 T HN 0.911 nan 8.240 nan 0.000 0.547 141 V N -0.764 119.169 119.914 0.032 0.000 2.735 141 V HA 0.727 4.847 4.120 0.000 0.000 0.276 141 V C -0.523 175.600 176.094 0.049 0.000 1.083 141 V CA -0.944 61.375 62.300 0.031 0.000 0.923 141 V CB 0.349 32.182 31.823 0.017 0.000 1.053 141 V HN 1.036 nan 8.190 nan 0.000 0.471 142 V N 4.525 124.481 119.914 0.070 0.000 3.160 142 V HA 0.838 4.958 4.120 0.000 0.000 0.310 142 V C -1.249 174.955 176.094 0.183 0.000 1.181 142 V CA -0.244 62.136 62.300 0.132 0.000 1.047 142 V CB 2.580 34.454 31.823 0.086 0.000 1.068 142 V HN 1.321 nan 8.190 nan 0.000 0.441 143 H N 2.333 121.396 119.070 -0.012 0.000 2.731 143 H HA 0.860 5.416 4.556 0.000 0.000 0.368 143 H C -0.219 175.100 175.328 -0.015 0.000 1.168 143 H CA -0.763 55.283 56.048 -0.003 0.000 1.181 143 H CB 1.276 31.041 29.762 0.004 0.000 1.743 143 H HN 2.121 nan 8.280 nan 0.000 0.547 144 A N 0.436 123.185 122.820 -0.118 0.000 1.740 144 A HA 0.145 4.465 4.320 0.000 0.000 0.325 144 A C -1.162 176.350 177.584 -0.120 0.000 1.042 144 A CA 0.357 52.291 52.037 -0.172 0.000 0.567 144 A CB -1.842 16.933 19.000 -0.376 0.000 1.864 144 A HN 0.856 nan 8.150 nan 0.000 0.275 145 V N 3.608 123.509 119.914 -0.023 0.000 2.891 145 V HA 0.529 4.649 4.120 0.000 0.000 0.304 145 V C 0.610 176.774 176.094 0.117 0.000 1.171 145 V CA -0.115 62.202 62.300 0.028 0.000 0.943 145 V CB 2.099 33.946 31.823 0.039 0.000 1.037 145 V HN 1.476 nan 8.190 nan 0.000 0.427 146 E N 4.633 124.975 120.200 0.238 0.000 4.520 146 E HA 0.300 4.650 4.350 0.000 0.000 0.569 146 E C -0.067 176.640 176.600 0.178 0.000 1.225 146 E CA 0.421 57.035 56.400 0.356 0.000 3.810 146 E CB 0.267 30.378 29.700 0.685 0.000 1.842 146 E HN 0.351 nan 8.360 nan 0.000 0.397 147 L N -1.661 119.639 121.223 0.129 0.000 3.266 147 L HA 0.310 4.650 4.340 0.000 0.000 0.226 147 L C -0.815 176.023 176.870 -0.052 0.000 1.816 147 L CA -0.563 54.287 54.840 0.017 0.000 1.794 147 L CB 0.213 42.259 42.059 -0.022 0.000 1.852 147 L HN 0.722 nan 8.230 nan 0.000 0.539 148 E N 1.973 122.091 120.200 -0.136 0.000 2.459 148 E HA -0.001 4.349 4.350 0.000 0.000 0.264 148 E C -2.004 174.365 176.600 -0.386 0.000 1.055 148 E CA -0.986 55.259 56.400 -0.259 0.000 0.957 148 E CB 0.366 29.949 29.700 -0.196 0.000 0.952 148 E HN 0.279 nan 8.360 nan 0.000 0.448 149 P HA -0.209 nan 4.420 nan 0.000 0.021 149 P C -1.218 175.922 177.300 -0.266 0.000 0.526 149 P CA 1.010 63.706 63.100 -0.673 0.000 1.028 149 P CB -0.747 30.738 31.700 -0.358 0.000 1.873 150 K N -1.344 118.982 120.400 -0.123 0.000 4.405 150 K HA -0.217 4.103 4.320 0.000 0.000 0.287 150 K C 0.296 176.692 176.600 -0.341 0.000 0.905 150 K CA 1.061 57.253 56.287 -0.158 0.000 0.867 150 K CB -1.347 30.930 32.500 -0.371 0.000 1.652 150 K HN 0.325 nan 8.250 nan 0.000 0.435 151 K N 1.167 121.470 120.400 -0.161 0.000 2.459 151 K HA 0.491 4.811 4.320 0.000 0.000 0.218 151 K C 0.296 176.870 176.600 -0.043 0.000 1.067 151 K CA 0.315 56.513 56.287 -0.150 0.000 1.045 151 K CB 0.386 32.810 32.500 -0.126 0.000 1.623 151 K HN 0.637 nan 8.250 nan 0.000 0.509 152 G N 1.672 110.467 108.800 -0.008 0.000 2.999 152 G HA2 -0.040 3.920 3.960 0.000 0.000 0.686 152 G HA3 -0.040 3.920 3.960 0.000 0.000 0.686 152 G C -0.110 174.937 174.900 0.246 0.000 1.551 152 G CA -0.481 44.722 45.100 0.171 0.000 1.126 152 G HN 0.930 nan 8.290 nan 0.000 0.603 153 A N 1.131 124.137 122.820 0.310 0.000 2.462 153 A HA 0.688 5.008 4.320 0.000 0.000 0.243 153 A C 1.088 178.726 177.584 0.090 0.000 1.076 153 A CA 1.441 53.609 52.037 0.218 0.000 0.773 153 A CB 0.872 20.004 19.000 0.221 0.000 1.010 153 A HN 1.129 nan 8.150 nan 0.000 0.493 154 K N 0.454 120.888 120.400 0.058 0.000 2.665 154 K HA 0.478 4.798 4.320 0.000 0.000 0.197 154 K C 0.244 176.844 176.600 -0.001 0.000 1.463 154 K CA 0.278 56.565 56.287 -0.000 0.000 1.107 154 K CB 0.359 32.853 32.500 -0.008 0.000 1.584 154 K HN 0.608 nan 8.250 nan 0.000 0.558 155 L N -2.443 118.792 121.223 0.020 0.000 2.459 155 L HA 0.565 4.905 4.340 0.000 0.000 0.238 155 L C -0.669 176.225 176.870 0.039 0.000 1.152 155 L CA 0.132 54.985 54.840 0.022 0.000 1.091 155 L CB 1.429 43.492 42.059 0.007 0.000 1.596 155 L HN 0.184 nan 8.230 nan 0.000 0.422 156 A N -0.555 122.290 122.820 0.043 0.000 3.447 156 A HA -0.176 4.144 4.320 0.000 0.000 0.209 156 A C 1.203 178.832 177.584 0.075 0.000 0.759 156 A CA 0.894 52.968 52.037 0.062 0.000 2.053 156 A CB -1.280 17.769 19.000 0.083 0.000 0.714 156 A HN 0.794 nan 8.150 nan 0.000 0.635 157 R N -0.505 120.043 120.500 0.079 0.000 0.631 157 R HA 0.411 4.751 4.340 0.000 0.000 0.045 157 R C 1.411 177.746 176.300 0.059 0.000 0.423 157 R CA 0.900 57.049 56.100 0.082 0.000 2.169 157 R CB -0.432 29.915 30.300 0.078 0.000 0.471 157 R HN 2.142 nan 8.270 nan 0.000 0.808 158 A N -1.543 121.309 122.820 0.053 0.000 3.988 158 A HA 0.184 4.504 4.320 0.000 0.000 0.193 158 A C 1.028 178.650 177.584 0.064 0.000 1.133 158 A CA 1.003 53.068 52.037 0.045 0.000 1.690 158 A CB -1.810 17.215 19.000 0.041 0.000 0.802 158 A HN 1.958 nan 8.150 nan 0.000 0.729 159 A N -2.356 120.514 122.820 0.083 0.000 3.779 159 A HA 0.408 4.728 4.320 0.000 0.000 0.240 159 A C 1.734 179.442 177.584 0.206 0.000 0.903 159 A CA 1.968 54.078 52.037 0.122 0.000 1.633 159 A CB -1.900 17.149 19.000 0.082 0.000 0.917 159 A HN 2.868 nan 8.150 nan 0.000 0.761 160 G N -1.038 107.849 108.800 0.144 0.000 4.144 160 G HA2 0.701 4.661 3.960 0.000 0.000 0.261 160 G HA3 0.701 4.661 3.960 0.000 0.000 0.261 160 G C -0.374 174.536 174.900 0.017 0.000 3.644 160 G CA 1.337 46.478 45.100 0.069 0.000 0.583 160 G HN 2.259 nan 8.290 nan 0.000 0.247 161 T N -2.624 111.935 114.554 0.009 0.000 2.648 161 T HA 0.852 5.202 4.350 0.000 0.000 0.304 161 T C -0.727 173.973 174.700 0.000 0.000 1.312 161 T CA -0.554 61.546 62.100 -0.000 0.000 1.023 161 T CB 2.134 71.012 68.868 0.017 0.000 1.612 161 T HN 0.658 nan 8.240 nan 0.000 0.487 162 S N -0.681 115.023 115.700 0.006 0.000 2.550 162 S HA 0.811 5.281 4.470 0.000 0.000 0.270 162 S C -1.129 173.485 174.600 0.024 0.000 1.145 162 S CA -0.522 57.690 58.200 0.020 0.000 0.852 162 S CB 1.665 64.867 63.200 0.003 0.000 1.119 162 S HN 1.251 nan 8.310 nan 0.000 0.465 163 A N 2.050 124.890 122.820 0.034 0.000 2.288 163 A HA 0.710 5.030 4.320 0.000 0.000 0.320 163 A C -0.266 177.334 177.584 0.028 0.000 1.217 163 A CA -0.577 51.477 52.037 0.028 0.000 0.840 163 A CB 0.671 19.688 19.000 0.029 0.000 1.179 163 A HN 0.685 nan 8.150 nan 0.000 0.504 164 Q N 1.311 121.125 119.800 0.023 0.000 2.195 164 Q HA 0.808 5.148 4.340 0.000 0.000 0.250 164 Q C -1.330 174.685 176.000 0.024 0.000 0.988 164 Q CA -0.274 55.542 55.803 0.023 0.000 0.911 164 Q CB 0.958 29.707 28.738 0.018 0.000 1.258 164 Q HN 0.409 nan 8.270 nan 0.000 0.475 165 I N 0.946 121.531 120.570 0.026 0.000 2.499 165 I HA 0.194 4.364 4.170 0.000 0.000 0.288 165 I C -0.626 175.507 176.117 0.026 0.000 1.048 165 I CA -0.405 60.912 61.300 0.028 0.000 1.062 165 I CB 2.135 40.155 38.000 0.033 0.000 1.238 165 I HN 0.743 nan 8.210 nan 0.000 0.426 166 Q N 4.402 124.219 119.800 0.027 0.000 3.141 166 Q HA 0.523 4.863 4.340 0.000 0.000 0.304 166 Q C 0.263 176.279 176.000 0.026 0.000 1.305 166 Q CA 0.394 56.212 55.803 0.025 0.000 0.929 166 Q CB -0.283 28.470 28.738 0.024 0.000 1.701 166 Q HN 0.891 nan 8.270 nan 0.000 0.483 167 G N 1.018 109.833 108.800 0.025 0.000 2.721 167 G HA2 -0.234 3.726 3.960 0.000 0.000 0.686 167 G HA3 -0.234 3.726 3.960 0.000 0.000 0.686 167 G C -0.780 174.138 174.900 0.030 0.000 1.236 167 G CA -0.918 44.196 45.100 0.024 0.000 0.786 167 G HN 0.483 nan 8.290 nan 0.000 0.616 168 R N 1.373 121.888 120.500 0.024 0.000 4.518 168 R HA 0.156 4.496 4.340 0.000 0.000 0.243 168 R C 0.537 176.850 176.300 0.022 0.000 1.720 168 R CA -0.500 55.616 56.100 0.027 0.000 1.526 168 R CB 0.169 30.475 30.300 0.009 0.000 1.425 168 R HN 0.579 nan 8.270 nan 0.000 0.787 169 E N 0.393 120.613 120.200 0.033 0.000 2.438 169 E HA -0.029 4.321 4.350 0.000 0.000 0.261 169 E C 1.381 177.993 176.600 0.020 0.000 1.103 169 E CA 0.783 57.198 56.400 0.025 0.000 0.959 169 E CB 0.435 30.154 29.700 0.032 0.000 0.958 169 E HN 0.486 nan 8.360 nan 0.000 0.447 170 G N 3.062 111.864 108.800 0.002 0.000 2.879 170 G HA2 -0.455 3.506 3.960 0.000 0.000 0.353 170 G HA3 -0.455 3.506 3.960 0.000 0.000 0.353 170 G C 0.643 175.516 174.900 -0.045 0.000 1.182 170 G CA 1.398 46.488 45.100 -0.017 0.000 0.957 170 G HN 0.733 nan 8.290 nan 0.000 0.587 171 D N -2.167 118.192 120.400 -0.068 0.000 2.932 171 D HA 0.145 4.785 4.640 0.000 0.000 0.294 171 D C 0.783 177.021 176.300 -0.104 0.000 1.119 171 D CA 0.108 54.021 54.000 -0.146 0.000 0.980 171 D CB -0.069 40.569 40.800 -0.269 0.000 1.361 171 D HN 0.379 nan 8.370 nan 0.000 0.466 172 Y N 1.411 121.685 120.300 -0.043 0.000 2.314 172 Y HA 0.335 4.885 4.550 -0.000 0.000 0.334 172 Y C 0.511 176.399 175.900 -0.020 0.000 1.266 172 Y CA -1.354 56.721 58.100 -0.042 0.000 1.391 172 Y CB 1.116 39.587 38.460 0.019 0.000 1.306 172 Y HN -0.171 nan 8.280 nan 0.000 0.558 173 V N 5.475 125.506 119.914 0.195 0.000 2.383 173 V HA 0.365 4.485 4.120 0.000 0.000 0.275 173 V C 0.115 176.253 176.094 0.074 0.000 1.036 173 V CA -0.600 61.757 62.300 0.095 0.000 0.889 173 V CB -0.555 31.308 31.823 0.065 0.000 0.985 173 V HN 0.637 nan 8.190 nan 0.000 0.459 174 I N 6.411 127.022 120.570 0.069 0.000 3.184 174 I HA 0.422 4.592 4.170 0.000 0.000 0.216 174 I C 0.125 176.266 176.117 0.041 0.000 1.293 174 I CA -0.339 60.997 61.300 0.061 0.000 0.817 174 I CB 0.356 38.391 38.000 0.058 0.000 1.690 174 I HN 0.757 nan 8.210 nan 0.000 0.944 175 L N -0.219 121.027 121.223 0.037 0.000 2.789 175 L HA 0.514 4.854 4.340 0.000 0.000 0.254 175 L C -1.240 175.645 176.870 0.024 0.000 0.952 175 L CA -1.009 53.847 54.840 0.027 0.000 0.942 175 L CB 1.769 43.838 42.059 0.017 0.000 1.502 175 L HN 0.541 nan 8.230 nan 0.000 0.425 176 R N 2.947 123.459 120.500 0.021 0.000 2.207 176 R HA 0.647 4.987 4.340 0.000 0.000 0.334 176 R C -1.414 174.895 176.300 0.015 0.000 1.013 176 R CA -0.336 55.775 56.100 0.018 0.000 0.858 176 R CB 0.645 30.955 30.300 0.017 0.000 1.094 176 R HN 0.766 nan 8.270 nan 0.000 0.457 177 L N 8.203 129.434 121.223 0.013 0.000 2.342 177 L HA 0.320 4.660 4.340 0.000 0.000 0.285 177 L C -1.445 175.431 176.870 0.010 0.000 1.095 177 L CA -1.836 53.009 54.840 0.009 0.000 0.843 177 L CB 1.173 43.236 42.059 0.006 0.000 1.201 177 L HN 0.534 nan 8.230 nan 0.000 0.445 178 P HA -0.146 nan 4.420 nan 0.000 0.279 178 P C -0.267 177.040 177.300 0.011 0.000 1.334 178 P CA 1.004 64.112 63.100 0.013 0.000 0.744 178 P CB 0.009 31.719 31.700 0.017 0.000 1.173 179 S N -1.408 114.297 115.700 0.009 0.000 2.589 179 S HA 0.468 4.938 4.470 0.000 0.000 0.210 179 S C 0.289 174.894 174.600 0.008 0.000 0.803 179 S CA -0.189 58.016 58.200 0.008 0.000 1.061 179 S CB 0.320 63.524 63.200 0.007 0.000 1.637 179 S HN 0.470 nan 8.310 nan 0.000 0.462 180 G N 1.844 110.649 108.800 0.009 0.000 2.685 180 G HA2 0.136 4.096 3.960 0.000 0.000 0.387 180 G HA3 0.136 4.096 3.960 0.000 0.000 0.387 180 G C -0.395 174.512 174.900 0.012 0.000 1.324 180 G CA -0.100 45.006 45.100 0.010 0.000 0.878 180 G HN 0.792 nan 8.290 nan 0.000 0.527 181 E N -2.389 117.820 120.200 0.014 0.000 8.629 181 E HA -0.123 4.227 4.350 0.000 0.000 0.466 181 E C -1.171 175.442 176.600 0.021 0.000 1.122 181 E CA 1.031 57.442 56.400 0.018 0.000 1.948 181 E CB -0.190 29.522 29.700 0.020 0.000 1.005 181 E HN 1.757 nan 8.360 nan 0.000 0.368 182 L N 3.348 124.588 121.223 0.028 0.000 2.372 182 L HA 0.536 4.876 4.340 0.000 0.000 0.274 182 L C -0.014 176.887 176.870 0.051 0.000 0.988 182 L CA -0.254 54.606 54.840 0.034 0.000 0.833 182 L CB 1.238 43.316 42.059 0.031 0.000 1.236 182 L HN 0.539 nan 8.230 nan 0.000 0.410 183 R N 2.940 123.473 120.500 0.055 0.000 3.029 183 R HA 0.605 4.945 4.340 0.000 0.000 0.239 183 R C -1.064 175.289 176.300 0.089 0.000 1.351 183 R CA -0.857 55.300 56.100 0.094 0.000 1.052 183 R CB 1.500 31.839 30.300 0.064 0.000 1.354 183 R HN 0.486 nan 8.270 nan 0.000 0.499 184 K N 0.583 121.065 120.400 0.137 0.000 2.313 184 K HA 0.560 4.880 4.320 0.000 0.000 0.235 184 K C -1.357 175.203 176.600 -0.066 0.000 1.035 184 K CA -0.539 55.800 56.287 0.087 0.000 0.868 184 K CB 2.010 34.628 32.500 0.197 0.000 1.232 184 K HN 0.333 nan 8.250 nan 0.000 0.459 185 V N 0.051 119.892 119.914 -0.121 0.000 3.181 185 V HA 0.156 4.276 4.120 0.000 0.000 0.307 185 V C -1.114 174.690 176.094 -0.483 0.000 1.310 185 V CA -0.949 61.202 62.300 -0.250 0.000 1.067 185 V CB 1.488 33.247 31.823 -0.107 0.000 1.081 185 V HN 0.925 nan 8.190 nan 0.000 0.453 186 H N 1.044 119.800 119.070 -0.522 0.000 3.082 186 H HA 0.308 4.864 4.556 0.000 0.000 0.275 186 H C 1.295 176.691 175.328 0.113 0.000 1.032 186 H CA 0.841 56.627 56.048 -0.437 0.000 1.477 186 H CB 0.961 30.658 29.762 -0.109 0.000 1.520 186 H HN 0.765 nan 8.280 nan 0.000 0.521 187 G N 3.923 112.886 108.800 0.272 0.000 2.606 187 G HA2 -0.323 3.637 3.960 0.000 0.000 0.221 187 G HA3 -0.323 3.637 3.960 0.000 0.000 0.221 187 G C 0.738 175.639 174.900 0.002 0.000 1.152 187 G CA 0.758 45.923 45.100 0.109 0.000 0.765 187 G HN 0.693 nan 8.290 nan 0.000 0.595 188 E N 0.083 120.240 120.200 -0.072 0.000 1.814 188 E HA 0.309 4.659 4.350 0.000 0.000 0.264 188 E C -0.994 175.825 176.600 0.365 0.000 1.179 188 E CA -0.595 55.908 56.400 0.172 0.000 0.972 188 E CB -0.329 29.512 29.700 0.234 0.000 1.077 188 E HN 0.109 nan 8.360 nan 0.000 0.417 189 C N 5.570 125.055 119.300 0.308 0.000 2.242 189 C HA 0.185 4.645 4.460 0.000 0.000 0.317 189 C C -0.458 174.735 174.990 0.338 0.000 1.087 189 C CA -0.812 58.401 59.018 0.324 0.000 1.535 189 C CB -0.938 26.921 27.740 0.198 0.000 1.893 189 C HN 0.629 nan 8.230 nan 0.000 0.426 190 Y N 3.342 123.803 120.300 0.269 0.000 2.442 190 Y HA 0.524 5.074 4.550 -0.000 0.000 0.330 190 Y C 0.329 176.157 175.900 -0.119 0.000 1.129 190 Y CA 0.380 58.487 58.100 0.011 0.000 1.365 190 Y CB 0.308 38.600 38.460 -0.280 0.000 1.233 190 Y HN 0.790 nan 8.280 nan 0.000 0.529 191 A N 3.572 126.089 122.820 -0.505 0.000 2.515 191 A HA 0.622 4.942 4.320 0.000 0.000 0.299 191 A C -1.201 176.098 177.584 -0.474 0.000 1.179 191 A CA -0.649 51.125 52.037 -0.438 0.000 0.656 191 A CB 1.398 20.302 19.000 -0.161 0.000 1.306 191 A HN 0.486 nan 8.150 nan 0.000 0.459 192 T N 0.802 115.141 114.554 -0.358 0.000 2.912 192 T HA 0.458 4.808 4.350 0.000 0.000 0.326 192 T C -0.448 174.163 174.700 -0.148 0.000 1.080 192 T CA 0.058 61.976 62.100 -0.304 0.000 1.000 192 T CB 0.210 68.850 68.868 -0.380 0.000 1.008 192 T HN 1.731 nan 8.240 nan 0.000 0.473 193 V N 5.475 125.374 119.914 -0.025 0.000 2.726 193 V HA 0.452 4.572 4.120 0.000 0.000 0.304 193 V C 0.718 176.955 176.094 0.238 0.000 1.115 193 V CA 2.114 64.462 62.300 0.081 0.000 1.264 193 V CB -0.325 31.523 31.823 0.041 0.000 0.867 193 V HN 1.206 nan 8.190 nan 0.000 0.498 194 G N 4.023 112.959 108.800 0.227 0.000 2.362 194 G HA2 0.565 4.525 3.960 0.000 0.000 0.288 194 G HA3 0.565 4.525 3.960 0.000 0.000 0.288 194 G C -0.780 173.979 174.900 -0.236 0.000 1.305 194 G CA -0.341 44.759 45.100 -0.000 0.000 0.910 194 G HN 1.912 nan 8.290 nan 0.000 0.518 195 A N 0.204 122.763 122.820 -0.435 0.000 2.508 195 A HA 0.754 5.074 4.320 0.000 0.000 0.336 195 A C 0.644 177.986 177.584 -0.403 0.000 1.360 195 A CA -0.046 51.799 52.037 -0.320 0.000 0.841 195 A CB 0.350 19.243 19.000 -0.178 0.000 1.136 195 A HN 2.102 nan 8.150 nan 0.000 0.489 196 V N 1.549 121.243 119.914 -0.366 0.000 3.065 196 V HA -0.172 3.948 4.120 0.000 0.000 0.240 196 V C 1.656 177.692 176.094 -0.097 0.000 1.907 196 V CA 1.319 63.531 62.300 -0.146 0.000 1.722 196 V CB -0.410 31.421 31.823 0.012 0.000 0.892 196 V HN 1.272 nan 8.190 nan 0.000 0.502 197 G N 4.075 112.884 108.800 0.014 0.000 2.238 197 G HA2 -0.042 3.918 3.960 0.000 0.000 0.234 197 G HA3 -0.042 3.918 3.960 0.000 0.000 0.234 197 G C 0.277 175.196 174.900 0.032 0.000 1.181 197 G CA 0.843 45.968 45.100 0.043 0.000 0.871 197 G HN 1.407 nan 8.290 nan 0.000 0.490 198 N N 0.329 119.025 118.700 -0.007 0.000 2.557 198 N HA -0.160 4.580 4.740 0.000 0.000 0.295 198 N C 1.066 176.285 175.510 -0.484 0.000 1.468 198 N CA 0.356 53.342 53.050 -0.108 0.000 0.805 198 N CB -0.155 38.432 38.487 0.167 0.000 1.019 198 N HN 0.835 nan 8.380 nan 0.000 0.478 199 A N 3.490 126.065 122.820 -0.408 0.000 1.944 199 A HA 0.014 4.334 4.320 0.000 0.000 0.207 199 A C 1.574 178.905 177.584 -0.421 0.000 1.265 199 A CA 0.794 52.580 52.037 -0.418 0.000 0.712 199 A CB -0.023 18.851 19.000 -0.209 0.000 0.915 199 A HN 0.791 nan 8.150 nan 0.000 0.470 200 D N 0.558 120.806 120.400 -0.254 0.000 2.133 200 D HA -0.235 4.405 4.640 0.000 0.000 0.192 200 D C 1.493 177.747 176.300 -0.077 0.000 1.001 200 D CA 2.043 55.964 54.000 -0.133 0.000 0.844 200 D CB -0.448 40.304 40.800 -0.080 0.000 0.944 200 D HN 0.779 nan 8.370 nan 0.000 0.447 201 H N 1.167 120.222 119.070 -0.024 0.000 2.561 201 H HA -0.049 4.507 4.556 0.000 0.000 0.289 201 H C 1.558 176.874 175.328 -0.019 0.000 1.054 201 H CA 0.924 56.957 56.048 -0.025 0.000 1.210 201 H CB -0.355 29.403 29.762 -0.007 0.000 1.353 201 H HN -0.051 nan 8.280 nan 0.000 0.601 202 K N 1.029 121.515 120.400 0.143 0.000 2.117 202 K HA -0.238 4.082 4.320 0.000 0.000 0.215 202 K C 0.534 177.215 176.600 0.134 0.000 1.053 202 K CA 1.705 58.075 56.287 0.137 0.000 0.935 202 K CB -0.387 32.110 32.500 -0.004 0.000 0.719 202 K HN 0.471 nan 8.250 nan 0.000 0.460 203 N N 1.483 120.227 118.700 0.073 0.000 3.025 203 N HA 0.084 4.824 4.740 0.000 0.000 0.315 203 N C -0.538 174.977 175.510 0.007 0.000 1.511 203 N CA -0.235 52.829 53.050 0.024 0.000 1.097 203 N CB -0.161 38.320 38.487 -0.010 0.000 1.395 203 N HN 0.221 nan 8.380 nan 0.000 0.511 204 I N -0.052 120.532 120.570 0.023 0.000 2.755 204 I HA 0.039 4.209 4.170 0.000 0.000 0.303 204 I C 0.362 176.429 176.117 -0.084 0.000 1.168 204 I CA -0.423 60.856 61.300 -0.035 0.000 1.588 204 I CB -0.680 37.268 38.000 -0.085 0.000 1.509 204 I HN -0.255 nan 8.210 nan 0.000 0.734 205 V N 6.844 126.688 119.914 -0.116 0.000 2.780 205 V HA -0.175 3.945 4.120 0.000 0.000 0.301 205 V C 1.279 177.274 176.094 -0.165 0.000 1.168 205 V CA 0.272 62.481 62.300 -0.151 0.000 1.305 205 V CB -0.353 31.348 31.823 -0.203 0.000 0.858 205 V HN 0.508 nan 8.190 nan 0.000 0.502 206 L N 3.992 125.149 121.223 -0.109 0.000 2.453 206 L HA 0.175 4.515 4.340 0.000 0.000 0.283 206 L C 1.060 177.875 176.870 -0.093 0.000 1.284 206 L CA 1.445 56.237 54.840 -0.080 0.000 0.822 206 L CB -0.685 41.345 42.059 -0.049 0.000 1.081 206 L HN 0.867 nan 8.230 nan 0.000 0.562 207 G N -0.048 108.722 108.800 -0.050 0.000 3.211 207 G HA2 0.536 4.496 3.960 0.000 0.000 0.262 207 G HA3 0.536 4.496 3.960 0.000 0.000 0.262 207 G C -0.670 174.221 174.900 -0.014 0.000 1.352 207 G CA -0.348 44.735 45.100 -0.028 0.000 1.004 207 G HN 0.595 nan 8.290 nan 0.000 0.559 208 K N -1.663 118.732 120.400 -0.008 0.000 2.380 208 K HA 0.742 5.062 4.320 0.000 0.000 0.243 208 K C 1.288 177.841 176.600 -0.077 0.000 1.071 208 K CA 0.228 56.493 56.287 -0.037 0.000 0.942 208 K CB 0.991 33.469 32.500 -0.037 0.000 1.324 208 K HN 0.510 nan 8.250 nan 0.000 0.517 209 A N 0.527 123.284 122.820 -0.105 0.000 1.855 209 A HA -0.012 4.308 4.320 0.000 0.000 0.215 209 A C 2.250 179.689 177.584 -0.241 0.000 1.191 209 A CA 2.316 54.271 52.037 -0.138 0.000 0.613 209 A CB -1.720 17.207 19.000 -0.121 0.000 0.829 209 A HN 0.875 nan 8.150 nan 0.000 0.442 210 G N -0.807 107.782 108.800 -0.351 0.000 2.517 210 G HA2 -0.317 3.643 3.960 0.000 0.000 0.222 210 G HA3 -0.317 3.643 3.960 0.000 0.000 0.222 210 G C 1.716 176.051 174.900 -0.942 0.000 1.109 210 G CA 1.526 46.196 45.100 -0.716 0.000 0.746 210 G HN 0.486 nan 8.290 nan 0.000 0.576 211 R N 0.384 120.633 120.500 -0.418 0.000 2.093 211 R HA 0.076 4.416 4.340 0.000 0.000 0.224 211 R C 2.862 179.143 176.300 -0.031 0.000 1.101 211 R CA 1.219 57.289 56.100 -0.050 0.000 0.979 211 R CB -0.763 29.604 30.300 0.111 0.000 0.877 211 R HN 0.291 nan 8.270 nan 0.000 0.441 212 S N 0.370 116.014 115.700 -0.092 0.000 2.412 212 S HA -0.358 4.112 4.470 0.000 0.000 0.246 212 S C 2.012 176.600 174.600 -0.020 0.000 1.073 212 S CA 2.181 60.349 58.200 -0.054 0.000 1.186 212 S CB -0.410 62.736 63.200 -0.089 0.000 1.084 212 S HN 0.491 nan 8.310 nan 0.000 0.434 213 R N -0.630 119.812 120.500 -0.097 0.000 2.088 213 R HA -0.150 4.190 4.340 0.000 0.000 0.232 213 R C 2.213 178.595 176.300 0.137 0.000 1.136 213 R CA 2.177 58.263 56.100 -0.024 0.000 0.926 213 R CB -0.803 29.425 30.300 -0.120 0.000 0.837 213 R HN 0.604 nan 8.270 nan 0.000 0.429 214 W N 0.507 121.837 121.300 0.050 0.000 2.336 214 W HA -0.166 4.494 4.660 0.000 0.000 0.277 214 W C 1.764 178.340 176.519 0.096 0.000 1.211 214 W CA 0.536 57.922 57.345 0.069 0.000 1.187 214 W CB -0.557 28.941 29.460 0.063 0.000 1.132 214 W HN 0.255 nan 8.180 nan 0.000 0.562 215 L N -0.230 121.160 121.223 0.279 0.000 2.418 215 L HA 0.211 4.551 4.340 0.000 0.000 0.218 215 L C 2.155 179.120 176.870 0.158 0.000 1.125 215 L CA 1.395 56.352 54.840 0.196 0.000 0.835 215 L CB -1.358 40.785 42.059 0.140 0.000 0.953 215 L HN 0.210 nan 8.230 nan 0.000 0.454 216 G N -0.088 108.805 108.800 0.156 0.000 2.141 216 G HA2 -0.287 3.673 3.960 0.000 0.000 0.231 216 G HA3 -0.287 3.673 3.960 0.000 0.000 0.231 216 G C 0.337 175.315 174.900 0.131 0.000 0.984 216 G CA 0.380 45.561 45.100 0.135 0.000 0.660 216 G HN 0.497 nan 8.290 nan 0.000 0.525 217 R N -0.765 119.813 120.500 0.131 0.000 2.782 217 R HA 0.914 5.254 4.340 0.000 0.000 0.258 217 R C 0.092 176.472 176.300 0.134 0.000 1.055 217 R CA -1.120 55.083 56.100 0.170 0.000 1.065 217 R CB 1.015 31.412 30.300 0.161 0.000 1.172 217 R HN 0.195 nan 8.270 nan 0.000 0.510 218 R N 0.675 121.286 120.500 0.184 0.000 2.711 218 R HA 0.445 4.785 4.340 0.000 0.000 0.284 218 R C -2.258 174.052 176.300 0.016 0.000 0.968 218 R CA -2.526 53.650 56.100 0.126 0.000 0.924 218 R CB 1.559 31.985 30.300 0.209 0.000 1.162 218 R HN 0.629 nan 8.270 nan 0.000 0.465 219 P HA -0.116 nan 4.420 nan 0.000 0.255 219 P C -0.953 176.304 177.300 -0.073 0.000 1.161 219 P CA 0.440 63.512 63.100 -0.045 0.000 0.768 219 P CB 0.150 31.833 31.700 -0.028 0.000 0.746 220 H N 4.618 123.537 119.070 -0.251 0.000 3.092 220 H HA 0.262 4.818 4.556 0.000 0.000 0.263 220 H C 0.407 175.660 175.328 -0.126 0.000 1.611 220 H CA -0.688 55.188 56.048 -0.288 0.000 1.457 220 H CB -0.852 28.684 29.762 -0.377 0.000 1.731 220 H HN 0.176 nan 8.280 nan 0.000 0.532 221 V N 2.571 122.322 119.914 -0.271 0.000 3.287 221 V HA 0.137 4.257 4.120 0.000 0.000 0.306 221 V C 0.910 176.761 176.094 -0.404 0.000 1.103 221 V CA -0.659 61.495 62.300 -0.244 0.000 1.159 221 V CB 0.597 32.352 31.823 -0.112 0.000 1.036 221 V HN 0.737 nan 8.190 nan 0.000 0.487 222 R N 2.871 123.225 120.500 -0.244 0.000 4.432 222 R HA 0.110 4.450 4.340 0.000 0.000 0.165 222 R C 1.770 177.995 176.300 -0.124 0.000 1.929 222 R CA 0.637 56.619 56.100 -0.197 0.000 1.469 222 R CB -1.155 29.086 30.300 -0.098 0.000 1.368 222 R HN 1.181 nan 8.270 nan 0.000 0.811 223 G N 2.427 111.124 108.800 -0.171 0.000 3.760 223 G HA2 -0.474 3.486 3.960 0.000 0.000 0.272 223 G HA3 -0.474 3.486 3.960 0.000 0.000 0.272 223 G C 0.843 175.797 174.900 0.090 0.000 0.944 223 G CA 1.002 46.108 45.100 0.010 0.000 0.841 223 G HN 0.641 nan 8.290 nan 0.000 1.355 224 A N 0.804 123.707 122.820 0.139 0.000 2.510 224 A HA 0.524 4.844 4.320 0.000 0.000 0.232 224 A C 1.811 179.425 177.584 0.050 0.000 1.715 224 A CA 1.651 53.808 52.037 0.201 0.000 1.612 224 A CB -0.905 18.204 19.000 0.182 0.000 0.795 224 A HN 1.718 nan 8.150 nan 0.000 0.637 225 A N -0.284 122.567 122.820 0.053 0.000 2.066 225 A HA 0.363 4.683 4.320 0.000 0.000 0.198 225 A C 1.045 178.629 177.584 0.000 0.000 1.405 225 A CA 0.081 52.110 52.037 -0.014 0.000 0.973 225 A CB -0.225 18.755 19.000 -0.034 0.000 1.026 225 A HN 0.555 nan 8.150 nan 0.000 0.474 226 M N 2.757 122.386 119.600 0.048 0.000 2.861 226 M HA -0.006 4.474 4.480 0.000 0.000 0.347 226 M C -0.433 175.890 176.300 0.039 0.000 1.791 226 M CA 0.098 55.421 55.300 0.039 0.000 1.332 226 M CB -0.931 31.697 32.600 0.046 0.000 2.040 226 M HN 0.471 nan 8.290 nan 0.000 0.463 227 N N 5.534 124.231 118.700 -0.005 0.000 1.860 227 N HA -0.226 4.514 4.740 0.000 0.000 0.324 227 N C -1.984 173.522 175.510 -0.007 0.000 1.177 227 N CA 0.543 53.578 53.050 -0.025 0.000 0.850 227 N CB -0.343 38.130 38.487 -0.023 0.000 1.000 227 N HN 0.431 nan 8.380 nan 0.000 0.507 228 P HA -0.246 nan 4.420 nan 0.000 0.211 228 P C 1.009 178.322 177.300 0.022 0.000 0.969 228 P CA 1.493 64.583 63.100 -0.017 0.000 0.938 228 P CB -0.228 31.450 31.700 -0.036 0.000 0.603 229 V N 1.414 121.328 119.914 0.001 0.000 2.408 229 V HA -0.326 3.794 4.120 0.000 0.000 0.236 229 V C 1.861 177.950 176.094 -0.010 0.000 1.064 229 V CA 2.769 65.064 62.300 -0.008 0.000 1.095 229 V CB -2.283 29.530 31.823 -0.017 0.000 0.921 229 V HN 0.374 nan 8.190 nan 0.000 0.474 230 D N -0.806 119.592 120.400 -0.004 0.000 2.358 230 D HA 0.002 4.642 4.640 0.000 0.000 0.241 230 D C 0.593 176.897 176.300 0.007 0.000 1.094 230 D CA 0.538 54.523 54.000 -0.025 0.000 0.907 230 D CB -0.178 40.612 40.800 -0.017 0.000 0.893 230 D HN 0.692 nan 8.370 nan 0.000 0.528 231 H N -0.117 118.915 119.070 -0.063 0.000 3.289 231 H HA 0.154 4.710 4.556 0.000 0.000 0.330 231 H C -2.539 172.785 175.328 -0.007 0.000 1.187 231 H CA -1.420 54.604 56.048 -0.040 0.000 1.601 231 H CB 1.460 31.224 29.762 0.003 0.000 1.997 231 H HN -0.276 nan 8.280 nan 0.000 0.489 232 P HA -0.083 nan 4.420 nan 0.000 0.303 232 P C -0.131 177.289 177.300 0.199 0.000 1.438 232 P CA 1.005 64.177 63.100 0.120 0.000 0.737 232 P CB -0.836 30.880 31.700 0.027 0.000 1.402 233 H N -1.855 117.287 119.070 0.120 0.000 2.595 233 H HA 0.411 4.967 4.556 0.000 0.000 0.346 233 H C 1.619 176.893 175.328 -0.090 0.000 1.181 233 H CA -0.684 55.326 56.048 -0.062 0.000 1.242 233 H CB 1.502 30.997 29.762 -0.446 0.000 1.652 233 H HN -0.017 nan 8.280 nan 0.000 0.548 234 G N 1.527 110.415 108.800 0.146 0.000 2.666 234 G HA2 -0.131 3.829 3.960 0.000 0.000 0.215 234 G HA3 -0.131 3.829 3.960 0.000 0.000 0.215 234 G C 1.198 175.951 174.900 -0.246 0.000 1.294 234 G CA 0.854 45.910 45.100 -0.074 0.000 0.811 234 G HN 1.008 nan 8.290 nan 0.000 0.594 235 G N 0.443 108.956 108.800 -0.478 0.000 2.740 235 G HA2 0.095 4.055 3.960 0.000 0.000 0.365 235 G HA3 0.095 4.055 3.960 0.000 0.000 0.365 235 G C 1.431 176.214 174.900 -0.195 0.000 1.135 235 G CA 2.219 47.094 45.100 -0.374 0.000 0.948 235 G HN 2.247 nan 8.290 nan 0.000 0.629 236 G N -0.246 108.466 108.800 -0.148 0.000 2.402 236 G HA2 0.129 4.089 3.960 0.000 0.000 0.241 236 G HA3 0.129 4.089 3.960 0.000 0.000 0.241 236 G C 0.094 174.946 174.900 -0.080 0.000 0.871 236 G CA 1.006 46.052 45.100 -0.091 0.000 1.232 236 G HN 1.633 nan 8.290 nan 0.000 0.369 237 E N -0.386 119.771 120.200 -0.071 0.000 0.980 237 E HA -0.052 4.298 4.350 0.000 0.000 0.327 237 E C 1.266 177.832 176.600 -0.056 0.000 0.537 237 E CA 2.097 58.462 56.400 -0.059 0.000 1.202 237 E CB -1.059 28.615 29.700 -0.044 0.000 0.593 237 E HN 1.944 nan 8.360 nan 0.000 0.345 238 G N 2.197 110.958 108.800 -0.064 0.000 4.706 238 G HA2 0.052 4.012 3.960 0.000 0.000 0.223 238 G HA3 0.052 4.012 3.960 0.000 0.000 0.223 238 G C -0.409 174.454 174.900 -0.061 0.000 0.812 238 G CA -0.570 44.496 45.100 -0.056 0.000 1.222 238 G HN 0.273 nan 8.290 nan 0.000 0.732 239 R N -0.754 119.704 120.500 -0.070 0.000 2.555 239 R HA 0.031 4.371 4.340 0.000 0.000 0.307 239 R C 0.145 176.396 176.300 -0.081 0.000 1.019 239 R CA 0.946 57.004 56.100 -0.070 0.000 0.859 239 R CB -1.696 28.574 30.300 -0.049 0.000 2.370 239 R HN 1.697 nan 8.270 nan 0.000 0.504 240 A N 3.700 126.449 122.820 -0.119 0.000 2.435 240 A HA 0.932 5.252 4.320 0.000 0.000 0.304 240 A C -2.150 175.340 177.584 -0.157 0.000 1.064 240 A CA -1.069 50.886 52.037 -0.137 0.000 0.727 240 A CB 1.557 20.447 19.000 -0.183 0.000 1.284 240 A HN 0.352 nan 8.150 nan 0.000 0.415 241 P HA 0.531 nan 4.420 nan 0.000 0.304 241 P C 0.151 177.567 177.300 0.193 0.000 1.310 241 P CA -0.618 62.489 63.100 0.012 0.000 0.796 241 P CB 0.798 32.511 31.700 0.021 0.000 1.297 242 R N -0.156 120.483 120.500 0.232 0.000 2.147 242 R HA 0.036 4.376 4.340 0.000 0.000 0.225 242 R C 1.845 178.232 176.300 0.144 0.000 1.120 242 R CA 1.919 58.122 56.100 0.172 0.000 0.891 242 R CB -2.136 28.176 30.300 0.020 0.000 0.822 242 R HN 0.760 nan 8.270 nan 0.000 0.433 243 G N 0.389 109.228 108.800 0.065 0.000 2.241 243 G HA2 -0.371 3.589 3.960 0.000 0.000 0.244 243 G HA3 -0.371 3.589 3.960 0.000 0.000 0.244 243 G C -0.376 174.528 174.900 0.007 0.000 0.998 243 G CA 0.575 45.699 45.100 0.040 0.000 0.621 243 G HN 0.757 nan 8.290 nan 0.000 0.519 244 R N -1.286 119.201 120.500 -0.021 0.000 8.095 244 R HA 0.119 4.459 4.340 0.000 0.000 0.278 244 R C -3.446 172.812 176.300 -0.070 0.000 0.810 244 R CA 0.100 56.180 56.100 -0.034 0.000 1.983 244 R CB -1.874 28.419 30.300 -0.012 0.000 1.357 244 R HN 0.613 nan 8.270 nan 0.000 0.979 245 P HA 0.653 nan 4.420 nan 0.000 0.318 245 P C -2.940 174.321 177.300 -0.065 0.000 1.209 245 P CA -1.665 61.404 63.100 -0.051 0.000 0.926 245 P CB 0.934 32.624 31.700 -0.018 0.000 1.368 246 P HA 0.391 nan 4.420 nan 0.000 0.271 246 P C -0.313 177.000 177.300 0.022 0.000 1.380 246 P CA 0.098 63.201 63.100 0.006 0.000 0.992 246 P CB 0.135 31.852 31.700 0.028 0.000 1.230 247 A N 2.668 125.494 122.820 0.009 0.000 2.930 247 A HA 0.751 5.071 4.320 0.000 0.000 0.213 247 A C 0.561 178.145 177.584 0.001 0.000 2.276 247 A CA 1.139 53.178 52.037 0.004 0.000 1.182 247 A CB -0.342 18.630 19.000 -0.046 0.000 1.301 247 A HN 0.526 nan 8.150 nan 0.000 0.481 248 S N -3.217 112.424 115.700 -0.098 0.000 2.674 248 S HA 0.130 4.600 4.470 0.000 0.000 0.291 248 S C -2.740 171.603 174.600 -0.430 0.000 1.119 248 S CA -0.088 58.017 58.200 -0.158 0.000 1.288 248 S CB -0.732 62.444 63.200 -0.039 0.000 1.291 248 S HN 0.218 nan 8.310 nan 0.000 0.417 249 P HA -0.121 nan 4.420 nan 0.000 0.224 249 P C 1.167 178.221 177.300 -0.411 0.000 0.980 249 P CA 1.819 64.702 63.100 -0.361 0.000 1.028 249 P CB -0.308 31.349 31.700 -0.072 0.000 0.617 250 W N -1.004 119.713 121.300 -0.973 0.000 2.389 250 W HA 0.003 4.663 4.660 0.000 0.000 0.267 250 W C 0.593 176.758 176.519 -0.589 0.000 1.219 250 W CA 0.633 57.651 57.345 -0.546 0.000 1.189 250 W CB -0.709 28.663 29.460 -0.146 0.000 1.129 250 W HN 0.341 nan 8.180 nan 0.000 0.581 251 G N -0.378 108.007 108.800 -0.692 0.000 2.905 251 G HA2 -0.146 3.814 3.960 0.000 0.000 0.210 251 G HA3 -0.146 3.814 3.960 0.000 0.000 0.210 251 G C -0.823 173.930 174.900 -0.244 0.000 0.991 251 G CA -0.889 43.981 45.100 -0.383 0.000 1.210 251 G HN 0.174 nan 8.290 nan 0.000 0.602 252 W N 2.367 123.710 121.300 0.073 0.000 1.993 252 W HA 0.363 5.023 4.660 0.000 0.000 0.288 252 W C 0.681 177.220 176.519 0.034 0.000 0.844 252 W CA -1.560 55.807 57.345 0.036 0.000 2.039 252 W CB -0.336 29.126 29.460 0.004 0.000 2.270 252 W HN 0.605 nan 8.180 nan 0.000 0.389 253 Q N 0.544 120.439 119.800 0.159 0.000 4.078 253 Q HA -0.191 4.149 4.340 0.000 0.000 0.380 253 Q C 1.170 177.248 176.000 0.130 0.000 1.164 253 Q CA 0.810 56.678 55.803 0.108 0.000 1.246 253 Q CB -0.154 28.631 28.738 0.079 0.000 1.084 253 Q HN 0.124 nan 8.270 nan 0.000 0.492 254 T N 3.010 117.642 114.554 0.131 0.000 4.210 254 T HA 0.120 4.470 4.350 0.000 0.000 0.229 254 T C -0.858 173.896 174.700 0.090 0.000 0.813 254 T CA -0.251 61.927 62.100 0.130 0.000 0.888 254 T CB -0.379 68.573 68.868 0.140 0.000 1.327 254 T HN 0.420 nan 8.240 nan 0.000 0.739 255 K N -0.854 119.591 120.400 0.076 0.000 2.587 255 K HA 0.620 4.940 4.320 0.000 0.000 0.256 255 K C 0.786 177.415 176.600 0.047 0.000 0.974 255 K CA -0.405 55.915 56.287 0.056 0.000 0.855 255 K CB 0.705 33.235 32.500 0.049 0.000 1.292 255 K HN 0.045 nan 8.250 nan 0.000 0.444 256 G N 2.162 110.984 108.800 0.038 0.000 4.843 256 G HA2 -0.377 3.583 3.960 0.000 0.000 0.229 256 G HA3 -0.377 3.583 3.960 0.000 0.000 0.229 256 G C 0.175 175.093 174.900 0.030 0.000 1.384 256 G CA 0.188 45.306 45.100 0.030 0.000 1.133 256 G HN 0.833 nan 8.290 nan 0.000 0.741 257 L N 2.760 124.006 121.223 0.037 0.000 7.432 257 L HA -0.091 4.249 4.340 0.000 0.000 0.378 257 L C 1.556 178.441 176.870 0.025 0.000 1.717 257 L CA 2.059 56.922 54.840 0.038 0.000 0.652 257 L CB -1.647 40.448 42.059 0.060 0.000 1.452 257 L HN 0.762 nan 8.230 nan 0.000 0.276 258 K N 0.884 121.294 120.400 0.016 0.000 2.178 258 K HA -0.060 4.260 4.320 0.000 0.000 0.256 258 K C 0.284 176.882 176.600 -0.003 0.000 1.258 258 K CA 0.541 56.831 56.287 0.006 0.000 1.273 258 K CB -0.706 31.797 32.500 0.006 0.000 0.834 258 K HN 0.448 nan 8.250 nan 0.000 0.447 259 T N 4.524 119.069 114.554 -0.015 0.000 3.256 259 T HA 0.049 4.399 4.350 0.000 0.000 0.237 259 T C 0.025 174.690 174.700 -0.060 0.000 0.908 259 T CA -0.608 61.468 62.100 -0.040 0.000 0.966 259 T CB -0.517 68.314 68.868 -0.062 0.000 1.134 259 T HN 0.611 nan 8.240 nan 0.000 0.573 260 R N -0.323 120.153 120.500 -0.041 0.000 2.598 260 R HA 0.545 4.885 4.340 0.000 0.000 0.279 260 R C -0.305 175.971 176.300 -0.040 0.000 0.984 260 R CA -1.122 54.952 56.100 -0.043 0.000 0.999 260 R CB 0.841 31.125 30.300 -0.026 0.000 1.114 260 R HN -0.249 nan 8.270 nan 0.000 0.493 261 K N 2.613 122.987 120.400 -0.044 0.000 3.233 261 K HA -0.008 4.312 4.320 0.000 0.000 0.283 261 K C 0.934 177.521 176.600 -0.021 0.000 1.209 261 K CA -0.048 56.217 56.287 -0.038 0.000 1.197 261 K CB -0.629 31.844 32.500 -0.044 0.000 1.431 261 K HN 0.624 nan 8.250 nan 0.000 0.326 262 R N 1.698 122.189 120.500 -0.014 0.000 2.397 262 R HA -0.332 4.008 4.340 0.000 0.000 0.194 262 R C 0.958 177.258 176.300 0.001 0.000 0.941 262 R CA 2.463 58.561 56.100 -0.004 0.000 0.434 262 R CB -0.619 29.679 30.300 -0.003 0.000 0.737 262 R HN 0.336 nan 8.270 nan 0.000 0.272 263 R N 1.277 121.776 120.500 -0.002 0.000 2.388 263 R HA -0.062 4.278 4.340 0.000 0.000 0.233 263 R C 0.411 176.716 176.300 0.008 0.000 1.156 263 R CA 1.071 57.172 56.100 0.002 0.000 1.036 263 R CB -0.355 29.944 30.300 -0.002 0.000 0.847 263 R HN 0.378 nan 8.270 nan 0.000 0.483 264 K N 2.716 123.121 120.400 0.008 0.000 2.255 264 K HA -0.012 4.308 4.320 0.000 0.000 0.269 264 K C -1.991 174.634 176.600 0.043 0.000 1.158 264 K CA -0.671 55.626 56.287 0.017 0.000 1.155 264 K CB 0.147 32.653 32.500 0.010 0.000 0.889 264 K HN 0.054 nan 8.250 nan 0.000 0.440 265 P HA -0.022 nan 4.420 nan 0.000 0.252 265 P C -0.838 176.551 177.300 0.149 0.000 1.635 265 P CA 0.172 63.316 63.100 0.073 0.000 1.206 265 P CB 0.196 31.930 31.700 0.057 0.000 1.911 266 S N -0.390 115.426 115.700 0.193 0.000 2.740 266 S HA 0.203 4.673 4.470 0.000 0.000 0.244 266 S C 0.302 175.274 174.600 0.621 0.000 1.101 266 S CA -0.337 58.103 58.200 0.400 0.000 1.123 266 S CB 0.311 63.612 63.200 0.168 0.000 1.012 266 S HN 0.376 nan 8.310 nan 0.000 0.491 267 S N 0.996 116.821 115.700 0.208 0.000 2.768 267 S HA 0.721 5.191 4.470 0.000 0.000 0.300 267 S C 0.772 174.745 174.600 -1.045 0.000 1.122 267 S CA -0.326 57.763 58.200 -0.185 0.000 0.995 267 S CB 0.704 63.834 63.200 -0.116 0.000 1.195 267 S HN 0.521 nan 8.310 nan 0.000 0.547 268 R N -1.614 118.472 120.500 -0.690 0.000 3.205 268 R HA -0.165 4.176 4.340 0.000 0.000 0.425 268 R C 0.428 176.405 176.300 -0.539 0.000 0.465 268 R CA 1.719 57.414 56.100 -0.675 0.000 1.455 268 R CB -2.100 27.702 30.300 -0.829 0.000 1.999 268 R HN 0.636 nan 8.270 nan 0.000 0.317 269 F N 0.520 120.479 119.950 0.014 0.000 2.577 269 F HA 0.355 4.882 4.527 0.000 0.000 0.282 269 F C 0.896 176.696 175.800 0.000 0.000 0.957 269 F CA -0.793 57.211 58.000 0.007 0.000 1.168 269 F CB -0.587 38.408 39.000 -0.009 0.000 0.958 269 F HN -0.110 nan 8.300 nan 0.000 0.702 270 I N 1.977 122.827 120.570 0.466 0.000 2.826 270 I HA 0.282 4.452 4.170 0.000 0.000 0.295 270 I C -0.511 175.672 176.117 0.111 0.000 1.213 270 I CA -0.417 61.026 61.300 0.239 0.000 1.436 270 I CB -0.575 37.556 38.000 0.218 0.000 1.348 270 I HN 0.012 nan 8.210 nan 0.000 0.570 271 I N 4.239 124.856 120.570 0.079 0.000 3.067 271 I HA 0.718 4.888 4.170 0.000 0.000 0.312 271 I C 1.174 177.312 176.117 0.035 0.000 1.073 271 I CA -0.354 60.974 61.300 0.046 0.000 1.016 271 I CB 1.692 39.717 38.000 0.041 0.000 1.227 271 I HN 0.869 nan 8.210 nan 0.000 0.456 272 A N 3.128 125.963 122.820 0.025 0.000 2.404 272 A HA 0.108 4.428 4.320 0.000 0.000 0.189 272 A C 0.994 178.589 177.584 0.019 0.000 1.145 272 A CA 1.505 53.554 52.037 0.020 0.000 0.839 272 A CB -0.138 18.871 19.000 0.015 0.000 0.848 272 A HN 0.705 nan 8.150 nan 0.000 0.545 273 R N 0.000 120.510 120.500 0.016 0.000 2.786 273 R HA 0.000 4.340 4.340 0.000 0.000 0.208 273 R CA 0.000 56.108 56.100 0.014 0.000 0.921 273 R CB 0.000 30.308 30.300 0.013 0.000 0.687 273 R HN 0.000 nan 8.270 nan 0.000 0.535