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 2byp_1_A DATA FIRST_RESID -4 DATA SEQUENCE DDDKLHSQAN LMRLKSDLFN RXXXYPGPTK DDPLTVTLGF TLQDIVKADS DATA SEQUENCE STNEVDLVYY EQQRWKLNSL MWDPNEYGNI TDFRTSAADI WTPDITAYSS DATA SEQUENCE TRPVQVLSPQ IAVVTHDGSV MFIPAQRLSF McDPTGVDSE EGATcAVKFG DATA SEQUENCE SWVYSGFEID LKTDTDQVDL SSYYASSKYE ILSATQTRQV QHYSCCPEPY DATA SEQUENCE IDVNLVVKFR ERR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -4 D HA 0.000 nan 4.640 nan 0.000 0.175 -4 D C 0.000 176.319 176.300 0.032 0.000 2.045 -4 D CA 0.000 54.012 54.000 0.020 0.000 0.868 -4 D CB 0.000 40.807 40.800 0.012 0.000 0.688 -3 D N 1.666 122.095 120.400 0.048 0.000 2.149 -3 D HA -0.113 4.527 4.640 -0.000 0.000 0.198 -3 D C 1.154 177.554 176.300 0.167 0.000 0.990 -3 D CA 1.325 55.382 54.000 0.096 0.000 0.839 -3 D CB -0.211 40.655 40.800 0.109 0.000 0.948 -3 D HN 0.329 nan 8.370 nan 0.000 0.460 -2 D N -0.277 120.186 120.400 0.106 0.000 2.234 -2 D HA -0.001 4.639 4.640 -0.000 0.000 0.205 -2 D C 1.745 178.095 176.300 0.083 0.000 0.962 -2 D CA 0.606 54.663 54.000 0.095 0.000 0.855 -2 D CB 0.182 41.007 40.800 0.042 0.000 0.951 -2 D HN 0.113 nan 8.370 nan 0.000 0.500 -1 K N -0.142 120.292 120.400 0.056 0.000 2.167 -1 K HA 0.061 4.381 4.320 -0.000 0.000 0.203 -1 K C 1.826 178.444 176.600 0.029 0.000 1.052 -1 K CA 0.275 56.585 56.287 0.038 0.000 0.956 -1 K CB 0.137 32.651 32.500 0.023 0.000 0.735 -1 K HN 0.112 nan 8.250 nan 0.000 0.451 0 L N -0.017 121.219 121.223 0.021 0.000 2.109 0 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 0 L C 1.944 178.773 176.870 -0.068 0.000 1.086 0 L CA 1.420 56.239 54.840 -0.036 0.000 0.760 0 L CB -0.092 41.925 42.059 -0.070 0.000 0.910 0 L HN 0.219 nan 8.230 nan 0.000 0.437 1 H N -1.661 117.403 119.070 -0.011 0.000 2.389 1 H HA -0.145 4.411 4.556 -0.000 0.000 0.299 1 H C 2.501 177.822 175.328 -0.012 0.000 1.081 1 H CA 1.577 57.617 56.048 -0.013 0.000 1.345 1 H CB 0.089 29.843 29.762 -0.012 0.000 1.393 1 H HN 0.427 nan 8.280 nan 0.000 0.520 2 S N 0.319 116.084 115.700 0.109 0.000 2.368 2 S HA -0.227 4.243 4.470 -0.000 0.000 0.225 2 S C 1.944 176.557 174.600 0.022 0.000 1.030 2 S CA 1.212 59.447 58.200 0.059 0.000 0.999 2 S CB -0.146 63.082 63.200 0.048 0.000 0.844 2 S HN 0.486 nan 8.310 nan 0.000 0.459 3 Q N 1.116 120.919 119.800 0.005 0.000 2.050 3 Q HA -0.007 4.333 4.340 -0.000 0.000 0.202 3 Q C 2.687 178.664 176.000 -0.039 0.000 0.980 3 Q CA 1.504 57.294 55.803 -0.021 0.000 0.840 3 Q CB -0.587 28.136 28.738 -0.026 0.000 0.898 3 Q HN 0.789 nan 8.270 nan 0.000 0.424 4 A N 1.495 124.291 122.820 -0.040 0.000 1.933 4 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 4 A C 1.782 179.350 177.584 -0.027 0.000 1.175 4 A CA 1.452 53.460 52.037 -0.048 0.000 0.628 4 A CB -0.433 18.521 19.000 -0.077 0.000 0.814 4 A HN 0.294 nan 8.150 nan 0.000 0.444 5 N N -0.406 118.296 118.700 0.003 0.000 2.188 5 N HA -0.109 4.631 4.740 -0.000 0.000 0.184 5 N C 1.610 177.094 175.510 -0.044 0.000 1.018 5 N CA 1.411 54.474 53.050 0.021 0.000 0.858 5 N CB -0.384 38.136 38.487 0.055 0.000 0.989 5 N HN 0.445 nan 8.380 nan 0.000 0.426 6 L N 1.044 122.208 121.223 -0.099 0.000 2.044 6 L HA 0.076 4.415 4.340 -0.000 0.000 0.205 6 L C 2.157 178.857 176.870 -0.282 0.000 1.075 6 L CA 1.315 56.023 54.840 -0.221 0.000 0.747 6 L CB -0.645 41.325 42.059 -0.148 0.000 0.903 6 L HN 0.039 nan 8.230 nan 0.000 0.435 7 M N -0.860 118.637 119.600 -0.172 0.000 2.144 7 M HA -0.266 4.214 4.480 -0.000 0.000 0.260 7 M C 2.466 178.661 176.300 -0.174 0.000 1.067 7 M CA 1.957 57.164 55.300 -0.154 0.000 1.095 7 M CB -0.365 32.181 32.600 -0.089 0.000 1.365 7 M HN 0.244 nan 8.290 nan 0.000 0.406 8 R N 0.272 120.690 120.500 -0.137 0.000 2.075 8 R HA -0.119 4.221 4.340 -0.000 0.000 0.226 8 R C 2.107 178.319 176.300 -0.147 0.000 1.114 8 R CA 0.937 56.986 56.100 -0.084 0.000 0.972 8 R CB -0.214 30.089 30.300 0.006 0.000 0.869 8 R HN 0.243 nan 8.270 nan 0.000 0.437 9 L N 1.663 122.692 121.223 -0.323 0.000 2.012 9 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 9 L C 1.687 178.007 176.870 -0.916 0.000 1.073 9 L CA 1.952 56.279 54.840 -0.856 0.000 0.748 9 L CB -0.341 40.981 42.059 -1.228 0.000 0.891 9 L HN 0.062 nan 8.230 nan 0.000 0.431 10 K N -1.077 118.781 120.400 -0.902 0.000 2.057 10 K HA -0.133 4.187 4.320 -0.000 0.000 0.206 10 K C 2.321 178.483 176.600 -0.731 0.000 1.050 10 K CA 1.380 57.024 56.287 -1.072 0.000 0.935 10 K CB -0.368 31.729 32.500 -0.673 0.000 0.715 10 K HN 0.461 nan 8.250 nan 0.000 0.439 11 S N 1.549 117.034 115.700 -0.358 0.000 2.359 11 S HA -0.198 4.272 4.470 -0.000 0.000 0.224 11 S C 1.508 176.022 174.600 -0.143 0.000 1.035 11 S CA 1.820 59.928 58.200 -0.154 0.000 1.018 11 S CB -0.283 62.862 63.200 -0.092 0.000 0.876 11 S HN 0.169 nan 8.310 nan 0.000 0.448 12 D N 1.230 121.519 120.400 -0.186 0.000 2.117 12 D HA -0.023 4.616 4.640 -0.000 0.000 0.197 12 D C 2.011 178.230 176.300 -0.135 0.000 0.987 12 D CA 0.976 54.911 54.000 -0.107 0.000 0.829 12 D CB -0.490 40.287 40.800 -0.038 0.000 0.961 12 D HN 0.380 nan 8.370 nan 0.000 0.460 13 L N -0.691 120.331 121.223 -0.334 0.000 2.093 13 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 13 L C 2.183 179.046 176.870 -0.012 0.000 1.085 13 L CA 1.004 55.678 54.840 -0.276 0.000 0.755 13 L CB -0.209 41.504 42.059 -0.576 0.000 0.904 13 L HN 0.057 nan 8.230 nan 0.000 0.435 14 F N 0.042 119.984 119.950 -0.014 0.000 2.202 14 F HA -0.069 4.458 4.527 -0.000 0.000 0.279 14 F C 1.991 177.806 175.800 0.025 0.000 1.077 14 F CA 0.412 58.424 58.000 0.020 0.000 1.193 14 F CB -0.313 38.690 39.000 0.006 0.000 1.090 14 F HN 0.165 nan 8.300 nan 0.000 0.516 15 N N 0.300 119.132 118.700 0.220 0.000 2.485 15 N HA 0.072 4.811 4.740 -0.000 0.000 0.199 15 N C -0.082 175.479 175.510 0.086 0.000 1.236 15 N CA 0.059 53.185 53.050 0.126 0.000 0.852 15 N CB 0.050 38.593 38.487 0.093 0.000 1.018 15 N HN 0.200 nan 8.380 nan 0.000 0.457 21 P HA 0.342 nan 4.420 nan 0.000 0.245 21 P C 0.483 177.473 177.300 -0.516 0.000 1.212 21 P CA 1.323 64.210 63.100 -0.355 0.000 0.774 21 P CB 0.154 31.718 31.700 -0.226 0.000 0.999 22 G N 1.357 109.355 108.800 -1.336 0.000 2.663 22 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.686 22 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.686 22 G C -3.202 171.125 174.900 -0.954 0.000 1.288 22 G CA -0.779 43.635 45.100 -1.143 0.000 0.836 22 G HN 0.116 nan 8.290 nan 0.000 0.584 23 P HA 0.497 nan 4.420 nan 0.000 0.274 23 P C 0.315 177.469 177.300 -0.242 0.000 1.246 23 P CA 0.625 63.472 63.100 -0.421 0.000 0.795 23 P CB 1.332 32.746 31.700 -0.477 0.000 1.006 24 T N -3.220 111.260 114.554 -0.123 0.000 2.778 24 T HA 0.356 4.706 4.350 -0.000 0.000 0.293 24 T C 1.066 175.764 174.700 -0.003 0.000 1.144 24 T CA -0.841 61.248 62.100 -0.018 0.000 1.010 24 T CB 1.292 70.149 68.868 -0.020 0.000 1.325 24 T HN 0.367 nan 8.240 nan 0.000 0.515 25 K N 0.055 120.469 120.400 0.024 0.000 2.283 25 K HA -0.014 4.306 4.320 -0.000 0.000 0.202 25 K C 0.705 177.276 176.600 -0.047 0.000 1.048 25 K CA 1.119 57.406 56.287 -0.001 0.000 0.948 25 K CB -0.188 32.298 32.500 -0.023 0.000 0.742 25 K HN 0.410 nan 8.250 nan 0.000 0.458 26 D N 1.170 121.548 120.400 -0.036 0.000 2.271 26 D HA -0.058 4.581 4.640 -0.000 0.000 0.206 26 D C -0.113 176.170 176.300 -0.029 0.000 0.967 26 D CA 1.027 55.004 54.000 -0.039 0.000 0.867 26 D CB 0.139 40.921 40.800 -0.030 0.000 0.960 26 D HN 0.200 nan 8.370 nan 0.000 0.509 27 D N 0.487 120.870 120.400 -0.027 0.000 2.613 27 D HA 0.159 4.799 4.640 -0.000 0.000 0.312 27 D C -2.627 173.655 176.300 -0.029 0.000 1.202 27 D CA -2.000 51.990 54.000 -0.018 0.000 0.825 27 D CB 1.174 41.970 40.800 -0.007 0.000 1.113 27 D HN -0.088 nan 8.370 nan 0.000 0.502 28 P HA 0.258 nan 4.420 nan 0.000 0.274 28 P C -0.837 176.447 177.300 -0.027 0.000 1.237 28 P CA -0.739 62.346 63.100 -0.026 0.000 0.793 28 P CB 1.507 33.214 31.700 0.012 0.000 0.977 29 L N 1.312 122.508 121.223 -0.045 0.000 2.386 29 L HA 0.474 4.813 4.340 -0.000 0.000 0.271 29 L C -0.493 176.392 176.870 0.025 0.000 0.993 29 L CA -0.109 54.718 54.840 -0.021 0.000 0.819 29 L CB 1.972 43.976 42.059 -0.092 0.000 1.294 29 L HN 0.269 nan 8.230 nan 0.000 0.414 30 T N 3.858 118.451 114.554 0.066 0.000 2.799 30 T HA 0.629 4.979 4.350 -0.000 0.000 0.286 30 T C -0.652 174.136 174.700 0.147 0.000 0.973 30 T CA -0.354 61.798 62.100 0.086 0.000 1.035 30 T CB 1.189 70.100 68.868 0.071 0.000 0.932 30 T HN 0.340 nan 8.240 nan 0.000 0.469 31 V N 3.767 123.765 119.914 0.139 0.000 2.448 31 V HA 0.437 4.556 4.120 -0.000 0.000 0.295 31 V C 0.209 176.383 176.094 0.134 0.000 1.025 31 V CA -0.817 61.595 62.300 0.187 0.000 0.859 31 V CB 1.903 33.814 31.823 0.146 0.000 0.988 31 V HN 0.943 nan 8.190 nan 0.000 0.431 32 T N 6.725 121.361 114.554 0.136 0.000 2.767 32 T HA 0.659 5.009 4.350 -0.000 0.000 0.284 32 T C -0.297 174.417 174.700 0.024 0.000 0.973 32 T CA -0.247 61.894 62.100 0.067 0.000 0.996 32 T CB 0.706 69.604 68.868 0.050 0.000 0.927 32 T HN 0.350 nan 8.240 nan 0.000 0.456 33 L N 2.420 123.621 121.223 -0.036 0.000 2.331 33 L HA 0.861 5.201 4.340 -0.000 0.000 0.275 33 L C 0.631 177.365 176.870 -0.227 0.000 1.022 33 L CA -0.877 53.854 54.840 -0.181 0.000 0.812 33 L CB 1.782 43.702 42.059 -0.230 0.000 1.257 33 L HN 0.760 nan 8.230 nan 0.000 0.435 34 G N 1.393 109.957 108.800 -0.394 0.000 2.719 34 G HA2 0.677 4.637 3.960 -0.000 0.000 0.298 34 G HA3 0.677 4.637 3.960 -0.000 0.000 0.298 34 G C -1.658 172.908 174.900 -0.557 0.000 1.411 34 G CA -0.319 44.591 45.100 -0.316 0.000 0.991 34 G HN 0.229 nan 8.290 nan 0.000 0.509 35 F N 0.594 120.472 119.950 -0.120 0.000 2.469 35 F HA 0.557 5.084 4.527 -0.000 0.000 0.332 35 F C 0.583 176.354 175.800 -0.048 0.000 1.103 35 F CA -0.622 57.302 58.000 -0.126 0.000 0.979 35 F CB 2.932 41.767 39.000 -0.275 0.000 1.137 35 F HN 0.221 nan 8.300 nan 0.000 0.463 36 T N 4.758 119.406 114.554 0.156 0.000 2.893 36 T HA 0.299 4.649 4.350 -0.000 0.000 0.324 36 T C -0.691 174.062 174.700 0.088 0.000 1.082 36 T CA -0.401 61.740 62.100 0.069 0.000 0.983 36 T CB 0.367 69.218 68.868 -0.028 0.000 1.005 36 T HN 0.301 nan 8.240 nan 0.000 0.475 37 L N 3.850 125.151 121.223 0.131 0.000 2.361 37 L HA 0.331 4.671 4.340 -0.000 0.000 0.278 37 L C 1.047 178.038 176.870 0.201 0.000 1.113 37 L CA 0.469 55.428 54.840 0.197 0.000 0.849 37 L CB 1.079 43.251 42.059 0.188 0.000 1.155 37 L HN 0.485 nan 8.230 nan 0.000 0.452 38 Q N 1.783 121.632 119.800 0.080 0.000 2.324 38 Q HA 0.254 4.594 4.340 -0.000 0.000 0.207 38 Q C -0.571 175.278 176.000 -0.252 0.000 0.928 38 Q CA 0.606 56.358 55.803 -0.084 0.000 0.890 38 Q CB 0.552 29.180 28.738 -0.184 0.000 1.001 38 Q HN 0.742 nan 8.270 nan 0.000 0.517 39 D N -1.533 118.814 120.400 -0.088 0.000 2.787 39 D HA 0.241 4.881 4.640 -0.000 0.000 0.215 39 D C -1.502 174.871 176.300 0.123 0.000 1.246 39 D CA -0.334 53.586 54.000 -0.135 0.000 0.798 39 D CB 1.294 42.034 40.800 -0.101 0.000 1.649 39 D HN -0.062 nan 8.370 nan 0.000 0.507 40 I N 3.725 124.425 120.570 0.217 0.000 2.291 40 I HA 0.154 4.323 4.170 -0.000 0.000 0.292 40 I C 1.472 177.696 176.117 0.179 0.000 1.064 40 I CA -0.414 60.944 61.300 0.096 0.000 1.269 40 I CB 1.540 39.463 38.000 -0.130 0.000 1.418 40 I HN 0.284 nan 8.210 nan 0.000 0.485 41 V N 6.337 126.319 119.914 0.114 0.000 2.535 41 V HA 0.107 4.227 4.120 -0.000 0.000 0.246 41 V C 0.767 176.967 176.094 0.177 0.000 1.045 41 V CA 1.437 63.816 62.300 0.131 0.000 1.058 41 V CB 0.014 31.874 31.823 0.061 0.000 0.689 41 V HN 0.757 nan 8.190 nan 0.000 0.461 42 K N -0.157 120.316 120.400 0.122 0.000 2.525 42 K HA 0.674 4.993 4.320 -0.000 0.000 0.254 42 K C -1.506 175.111 176.600 0.029 0.000 0.934 42 K CA -0.135 56.227 56.287 0.124 0.000 0.802 42 K CB 2.138 34.680 32.500 0.070 0.000 1.295 42 K HN 0.234 nan 8.250 nan 0.000 0.433 43 A N 2.896 125.763 122.820 0.078 0.000 2.332 43 A HA 0.345 4.665 4.320 -0.000 0.000 0.300 43 A C -1.557 176.060 177.584 0.054 0.000 1.153 43 A CA -0.585 51.458 52.037 0.009 0.000 0.764 43 A CB 1.181 20.173 19.000 -0.013 0.000 1.174 43 A HN 0.642 nan 8.150 nan 0.000 0.467 44 D N 2.494 122.897 120.400 0.005 0.000 2.460 44 D HA 0.276 4.915 4.640 -0.000 0.000 0.232 44 D C 1.194 177.493 176.300 -0.002 0.000 1.079 44 D CA 0.295 54.301 54.000 0.010 0.000 0.864 44 D CB 1.311 42.109 40.800 -0.004 0.000 1.048 44 D HN 0.417 nan 8.370 nan 0.000 0.523 45 S N 1.390 117.099 115.700 0.015 0.000 2.561 45 S HA -0.114 4.356 4.470 -0.000 0.000 0.225 45 S C 1.711 176.311 174.600 0.001 0.000 0.977 45 S CA 0.731 58.935 58.200 0.006 0.000 0.926 45 S CB -0.121 63.089 63.200 0.017 0.000 0.769 45 S HN 0.329 nan 8.310 nan 0.000 0.533 46 S N 1.716 117.417 115.700 0.003 0.000 2.436 46 S HA -0.049 4.421 4.470 -0.000 0.000 0.228 46 S C 1.711 176.307 174.600 -0.007 0.000 1.014 46 S CA 1.010 59.210 58.200 -0.000 0.000 0.950 46 S CB -0.837 62.365 63.200 0.004 0.000 0.784 46 S HN 0.757 nan 8.310 nan 0.000 0.504 47 T N -2.441 112.105 114.554 -0.013 0.000 3.043 47 T HA 0.292 4.642 4.350 -0.000 0.000 0.272 47 T C 0.039 174.718 174.700 -0.034 0.000 0.990 47 T CA -0.227 61.861 62.100 -0.020 0.000 0.897 47 T CB -0.426 68.430 68.868 -0.019 0.000 1.111 47 T HN 0.218 nan 8.240 nan 0.000 0.529 48 N N 2.359 121.035 118.700 -0.041 0.000 2.688 48 N HA -0.131 4.609 4.740 -0.000 0.000 0.258 48 N C -1.006 174.436 175.510 -0.113 0.000 1.016 48 N CA 0.862 53.872 53.050 -0.066 0.000 0.747 48 N CB -1.259 37.197 38.487 -0.052 0.000 0.895 48 N HN 0.764 nan 8.380 nan 0.000 0.543 49 E N -0.572 119.554 120.200 -0.123 0.000 2.234 49 E HA 0.601 4.950 4.350 -0.000 0.000 0.266 49 E C -0.577 175.895 176.600 -0.214 0.000 0.877 49 E CA -0.831 55.461 56.400 -0.180 0.000 0.758 49 E CB 2.238 31.879 29.700 -0.097 0.000 1.170 49 E HN -0.031 nan 8.360 nan 0.000 0.415 50 V N 2.682 122.360 119.914 -0.395 0.000 2.555 50 V HA 0.286 4.406 4.120 -0.000 0.000 0.302 50 V C -0.884 175.119 176.094 -0.151 0.000 1.038 50 V CA -0.892 61.216 62.300 -0.320 0.000 0.887 50 V CB 2.023 33.588 31.823 -0.431 0.000 0.991 50 V HN 0.636 nan 8.190 nan 0.000 0.434 51 D N 4.444 124.831 120.400 -0.022 0.000 2.303 51 D HA 0.613 5.253 4.640 -0.000 0.000 0.236 51 D C -0.514 175.855 176.300 0.115 0.000 1.068 51 D CA -0.046 54.003 54.000 0.082 0.000 0.830 51 D CB 1.682 42.511 40.800 0.048 0.000 1.109 51 D HN 0.287 nan 8.370 nan 0.000 0.496 52 L N 1.083 122.431 121.223 0.208 0.000 2.334 52 L HA 0.647 4.987 4.340 -0.000 0.000 0.273 52 L C -0.363 176.591 176.870 0.139 0.000 1.013 52 L CA -1.262 53.704 54.840 0.210 0.000 0.816 52 L CB 1.875 44.135 42.059 0.335 0.000 1.278 52 L HN -0.030 nan 8.230 nan 0.000 0.431 53 V N 2.310 122.286 119.914 0.104 0.000 2.448 53 V HA 0.524 4.644 4.120 -0.000 0.000 0.295 53 V C -1.003 175.145 176.094 0.089 0.000 1.025 53 V CA -0.542 61.752 62.300 -0.009 0.000 0.859 53 V CB 1.232 33.037 31.823 -0.030 0.000 0.988 53 V HN 0.677 nan 8.190 nan 0.000 0.431 54 Y N 2.447 122.806 120.300 0.098 0.000 2.609 54 Y HA 0.700 5.250 4.550 -0.000 0.000 0.336 54 Y C -1.440 174.617 175.900 0.261 0.000 1.129 54 Y CA -1.952 56.216 58.100 0.113 0.000 1.040 54 Y CB 1.246 39.806 38.460 0.166 0.000 1.310 54 Y HN 0.502 nan 8.280 nan 0.000 0.460 55 Y N 1.179 121.612 120.300 0.220 0.000 2.326 55 Y HA 0.322 4.872 4.550 -0.000 0.000 0.337 55 Y C 0.077 176.053 175.900 0.128 0.000 1.023 55 Y CA -0.993 57.162 58.100 0.091 0.000 1.143 55 Y CB 1.713 40.180 38.460 0.012 0.000 1.183 55 Y HN 0.673 nan 8.280 nan 0.000 0.485 56 E N 4.641 124.945 120.200 0.172 0.000 2.073 56 E HA 0.145 4.495 4.350 -0.000 0.000 0.269 56 E C -1.127 175.326 176.600 -0.245 0.000 0.917 56 E CA -0.570 55.728 56.400 -0.170 0.000 0.757 56 E CB 0.722 30.365 29.700 -0.095 0.000 1.111 56 E HN 0.663 nan 8.360 nan 0.000 0.410 57 Q N 3.358 123.000 119.800 -0.263 0.000 2.295 57 Q HA 0.139 4.479 4.340 -0.000 0.000 0.259 57 Q C -0.640 175.267 176.000 -0.154 0.000 0.976 57 Q CA 0.162 55.861 55.803 -0.173 0.000 0.923 57 Q CB 1.301 29.970 28.738 -0.115 0.000 1.185 57 Q HN 0.477 nan 8.270 nan 0.000 0.410 58 Q N 2.739 122.525 119.800 -0.023 0.000 2.331 58 Q HA 0.524 4.864 4.340 -0.000 0.000 0.267 58 Q C -0.813 175.347 176.000 0.267 0.000 1.006 58 Q CA -0.458 55.444 55.803 0.166 0.000 0.818 58 Q CB 2.083 31.019 28.738 0.331 0.000 1.276 58 Q HN 0.338 nan 8.270 nan 0.000 0.450 59 R N 2.000 122.661 120.500 0.269 0.000 2.621 59 R HA 0.649 4.989 4.340 -0.000 0.000 0.292 59 R C -1.464 175.059 176.300 0.372 0.000 0.969 59 R CA -0.556 55.635 56.100 0.150 0.000 0.887 59 R CB 1.513 31.825 30.300 0.019 0.000 1.180 59 R HN 0.712 nan 8.270 nan 0.000 0.450 60 W N 0.805 122.129 121.300 0.041 0.000 2.988 60 W HA 0.593 5.253 4.660 -0.000 0.000 0.355 60 W C -1.826 174.690 176.519 -0.005 0.000 1.233 60 W CA -1.131 56.236 57.345 0.036 0.000 1.176 60 W CB 1.061 30.583 29.460 0.104 0.000 1.477 60 W HN 0.309 nan 8.180 nan 0.000 0.582 61 K N 1.909 122.385 120.400 0.127 0.000 2.507 61 K HA 0.648 4.968 4.320 -0.000 0.000 0.251 61 K C -1.906 174.704 176.600 0.016 0.000 0.943 61 K CA -0.588 55.681 56.287 -0.030 0.000 0.794 61 K CB 1.499 33.971 32.500 -0.046 0.000 1.188 61 K HN 0.726 nan 8.250 nan 0.000 0.428 62 L N 4.158 125.353 121.223 -0.048 0.000 2.362 62 L HA 0.326 4.666 4.340 -0.000 0.000 0.275 62 L C 0.585 177.413 176.870 -0.070 0.000 0.998 62 L CA -0.918 53.861 54.840 -0.103 0.000 0.820 62 L CB 1.791 43.732 42.059 -0.197 0.000 1.270 62 L HN 0.749 nan 8.230 nan 0.000 0.415 63 N N 0.446 119.114 118.700 -0.054 0.000 2.166 63 N HA -0.170 4.569 4.740 -0.000 0.000 0.186 63 N C 1.750 177.270 175.510 0.016 0.000 1.019 63 N CA 1.565 54.605 53.050 -0.016 0.000 0.856 63 N CB 0.125 38.611 38.487 -0.002 0.000 0.993 63 N HN 0.693 nan 8.380 nan 0.000 0.426 64 S N -0.490 115.218 115.700 0.013 0.000 2.547 64 S HA -0.008 4.462 4.470 -0.000 0.000 0.235 64 S C 1.408 176.069 174.600 0.102 0.000 0.980 64 S CA 0.576 58.813 58.200 0.062 0.000 0.941 64 S CB -0.249 62.997 63.200 0.077 0.000 0.763 64 S HN 0.271 nan 8.310 nan 0.000 0.532 65 L N 0.037 121.318 121.223 0.096 0.000 2.640 65 L HA 0.383 4.723 4.340 -0.000 0.000 0.230 65 L C 0.641 177.674 176.870 0.271 0.000 1.123 65 L CA -0.128 54.825 54.840 0.188 0.000 0.900 65 L CB -0.148 42.001 42.059 0.151 0.000 1.146 65 L HN 0.292 nan 8.230 nan 0.000 0.484 66 M N 0.320 120.015 119.600 0.158 0.000 2.242 66 M HA 0.178 4.658 4.480 -0.000 0.000 0.344 66 M C -0.712 175.767 176.300 0.298 0.000 1.140 66 M CA 0.264 55.626 55.300 0.104 0.000 1.160 66 M CB 0.755 33.364 32.600 0.015 0.000 1.491 66 M HN 0.130 nan 8.290 nan 0.000 0.459 67 W N 1.353 122.694 121.300 0.069 0.000 3.137 67 W HA 0.521 5.181 4.660 -0.000 0.000 0.324 67 W C -1.867 174.747 176.519 0.160 0.000 1.253 67 W CA -1.063 56.338 57.345 0.094 0.000 1.183 67 W CB 0.489 29.925 29.460 -0.040 0.000 1.424 67 W HN 0.421 nan 8.180 nan 0.000 0.566 68 D N 2.445 123.045 120.400 0.333 0.000 2.295 68 D HA 0.360 5.000 4.640 -0.000 0.000 0.248 68 D C -1.496 175.005 176.300 0.335 0.000 1.154 68 D CA -2.440 51.670 54.000 0.183 0.000 0.857 68 D CB 2.056 42.947 40.800 0.153 0.000 1.117 68 D HN 0.074 nan 8.370 nan 0.000 0.468 69 P HA -0.111 nan 4.420 nan 0.000 0.219 69 P C 0.673 178.086 177.300 0.188 0.000 1.146 69 P CA 0.810 64.033 63.100 0.206 0.000 0.808 69 P CB 0.269 31.913 31.700 -0.093 0.000 0.779 70 N N -0.501 118.255 118.700 0.093 0.000 2.289 70 N HA -0.131 4.609 4.740 -0.000 0.000 0.184 70 N C 1.420 176.943 175.510 0.021 0.000 1.016 70 N CA 0.960 54.036 53.050 0.044 0.000 0.872 70 N CB -0.540 37.954 38.487 0.012 0.000 0.973 70 N HN 0.344 nan 8.380 nan 0.000 0.433 71 E N -1.101 119.125 120.200 0.042 0.000 2.358 71 E HA -0.060 4.290 4.350 -0.000 0.000 0.195 71 E C -0.148 176.178 176.600 -0.456 0.000 1.010 71 E CA 0.630 56.908 56.400 -0.204 0.000 0.856 71 E CB 0.127 29.673 29.700 -0.257 0.000 0.795 71 E HN 0.513 nan 8.360 nan 0.000 0.504 72 Y N -0.250 120.083 120.300 0.056 0.000 2.577 72 Y HA 0.315 4.865 4.550 -0.000 0.000 0.307 72 Y C 0.830 176.740 175.900 0.017 0.000 0.940 72 Y CA -0.269 57.833 58.100 0.003 0.000 1.132 72 Y CB 1.268 39.687 38.460 -0.069 0.000 1.184 72 Y HN 0.020 nan 8.280 nan 0.000 0.611 73 G N 1.165 110.022 108.800 0.096 0.000 2.221 73 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.265 73 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.265 73 G C 0.350 175.300 174.900 0.082 0.000 1.041 73 G CA 0.390 45.530 45.100 0.068 0.000 0.807 73 G HN 0.619 nan 8.290 nan 0.000 0.502 74 N N -1.647 117.113 118.700 0.101 0.000 2.721 74 N HA -0.184 4.556 4.740 -0.000 0.000 0.249 74 N C 0.572 176.160 175.510 0.129 0.000 1.072 74 N CA 1.525 54.627 53.050 0.087 0.000 0.710 74 N CB -1.020 37.488 38.487 0.035 0.000 0.993 74 N HN 0.755 nan 8.380 nan 0.000 0.547 75 I N 0.991 121.694 120.570 0.221 0.000 2.533 75 I HA -0.029 4.141 4.170 -0.000 0.000 0.284 75 I C 1.863 178.240 176.117 0.434 0.000 1.109 75 I CA 0.455 61.923 61.300 0.280 0.000 1.412 75 I CB 0.795 38.922 38.000 0.212 0.000 1.396 75 I HN 0.161 nan 8.210 nan 0.000 0.543 76 T N 0.303 115.048 114.554 0.318 0.000 2.990 76 T HA 0.227 4.576 4.350 -0.000 0.000 0.250 76 T C -0.149 174.796 174.700 0.407 0.000 1.041 76 T CA -0.171 62.078 62.100 0.249 0.000 1.010 76 T CB -0.223 68.705 68.868 0.100 0.000 1.003 76 T HN 0.754 nan 8.240 nan 0.000 0.499 77 D N 0.350 121.042 120.400 0.486 0.000 2.648 77 D HA 0.537 5.177 4.640 -0.000 0.000 0.244 77 D C -0.968 175.581 176.300 0.415 0.000 1.244 77 D CA -1.152 53.096 54.000 0.414 0.000 0.772 77 D CB 0.883 41.784 40.800 0.168 0.000 1.379 77 D HN 0.274 nan 8.370 nan 0.000 0.428 78 F N -1.942 118.108 119.950 0.166 0.000 2.711 78 F HA 0.778 5.305 4.527 -0.000 0.000 0.313 78 F C -1.425 174.408 175.800 0.054 0.000 1.141 78 F CA -1.290 56.744 58.000 0.057 0.000 0.941 78 F CB 1.516 40.488 39.000 -0.047 0.000 1.349 78 F HN 0.292 nan 8.300 nan 0.000 0.464 79 R N 0.724 121.345 120.500 0.201 0.000 2.589 79 R HA 0.782 5.121 4.340 -0.000 0.000 0.293 79 R C -1.068 175.374 176.300 0.237 0.000 0.963 79 R CA -0.782 55.376 56.100 0.097 0.000 0.905 79 R CB 2.059 32.406 30.300 0.079 0.000 1.144 79 R HN 0.917 nan 8.270 nan 0.000 0.459 80 T N -0.080 114.563 114.554 0.147 0.000 2.840 80 T HA 0.206 4.556 4.350 -0.000 0.000 0.317 80 T C -1.001 173.731 174.700 0.053 0.000 1.401 80 T CA -0.561 61.651 62.100 0.187 0.000 1.028 80 T CB 1.460 70.578 68.868 0.417 0.000 1.317 80 T HN 0.504 nan 8.240 nan 0.000 0.495 81 S N 1.684 117.398 115.700 0.024 0.000 2.552 81 S HA 0.314 4.784 4.470 -0.000 0.000 0.289 81 S C 1.717 176.247 174.600 -0.116 0.000 1.304 81 S CA 0.334 58.512 58.200 -0.037 0.000 1.063 81 S CB 0.209 63.386 63.200 -0.038 0.000 0.848 81 S HN 0.936 nan 8.310 nan 0.000 0.499 82 A N 4.932 127.642 122.820 -0.185 0.000 2.076 82 A HA 0.064 4.384 4.320 -0.000 0.000 0.220 82 A C 2.332 179.761 177.584 -0.258 0.000 1.160 82 A CA 1.770 53.593 52.037 -0.357 0.000 0.653 82 A CB -1.204 17.383 19.000 -0.689 0.000 0.801 82 A HN 1.308 nan 8.150 nan 0.000 0.455 83 A N -0.223 122.489 122.820 -0.179 0.000 2.067 83 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 83 A C 1.448 178.930 177.584 -0.171 0.000 1.158 83 A CA 1.580 53.530 52.037 -0.145 0.000 0.661 83 A CB -0.358 18.582 19.000 -0.101 0.000 0.801 83 A HN 0.430 nan 8.150 nan 0.000 0.452 84 D N -0.395 119.860 120.400 -0.242 0.000 2.347 84 D HA 0.134 4.774 4.640 -0.000 0.000 0.215 84 D C 0.734 176.751 176.300 -0.471 0.000 0.976 84 D CA 0.697 54.435 54.000 -0.438 0.000 0.884 84 D CB -0.022 40.398 40.800 -0.634 0.000 0.915 84 D HN 0.729 nan 8.370 nan 0.000 0.526 85 I N -4.826 115.617 120.570 -0.212 0.000 3.042 85 I HA 0.472 4.641 4.170 -0.000 0.000 0.310 85 I C -0.666 175.527 176.117 0.127 0.000 1.117 85 I CA -1.595 59.703 61.300 -0.002 0.000 1.003 85 I CB 1.659 39.715 38.000 0.093 0.000 1.228 85 I HN -0.248 nan 8.210 nan 0.000 0.443 86 W N 3.954 125.324 121.300 0.118 0.000 2.223 86 W HA 0.465 5.125 4.660 -0.000 0.000 0.334 86 W C -0.213 176.370 176.519 0.106 0.000 1.334 86 W CA 0.807 58.237 57.345 0.143 0.000 1.246 86 W CB 0.802 30.456 29.460 0.323 0.000 1.184 86 W HN 0.772 nan 8.180 nan 0.000 0.563 87 T N 5.018 119.080 114.554 -0.821 0.000 2.906 87 T HA 0.582 4.931 4.350 -0.000 0.000 0.295 87 T C -2.580 171.058 174.700 -1.771 0.000 1.061 87 T CA -2.140 59.358 62.100 -1.003 0.000 1.000 87 T CB 1.760 70.360 68.868 -0.447 0.000 1.103 87 T HN 0.316 nan 8.240 nan 0.000 0.486 88 P HA 0.243 nan 4.420 nan 0.000 0.274 88 P C -0.367 176.702 177.300 -0.386 0.000 1.237 88 P CA -0.252 62.303 63.100 -0.908 0.000 0.793 88 P CB 0.582 32.004 31.700 -0.463 0.000 0.977 89 D N 1.429 121.761 120.400 -0.113 0.000 3.038 89 D HA 0.058 4.698 4.640 -0.000 0.000 0.243 89 D C 0.092 176.436 176.300 0.073 0.000 1.245 89 D CA -0.253 53.751 54.000 0.006 0.000 0.871 89 D CB -0.626 40.243 40.800 0.115 0.000 1.089 89 D HN 0.052 nan 8.370 nan 0.000 0.464 90 I N 1.307 121.907 120.570 0.050 0.000 2.452 90 I HA 0.156 4.326 4.170 -0.000 0.000 0.287 90 I C 0.478 176.667 176.117 0.121 0.000 1.079 90 I CA 0.043 61.412 61.300 0.115 0.000 1.387 90 I CB 0.365 38.436 38.000 0.118 0.000 1.404 90 I HN -0.028 nan 8.210 nan 0.000 0.522 91 T N 5.125 119.727 114.554 0.079 0.000 2.893 91 T HA 0.634 4.984 4.350 -0.000 0.000 0.293 91 T C -0.038 174.547 174.700 -0.192 0.000 1.027 91 T CA -0.622 61.450 62.100 -0.047 0.000 0.988 91 T CB 2.053 70.827 68.868 -0.157 0.000 1.043 91 T HN 0.658 nan 8.240 nan 0.000 0.461 92 A N 1.538 124.219 122.820 -0.231 0.000 2.409 92 A HA 0.483 4.803 4.320 -0.000 0.000 0.267 92 A C 0.030 177.448 177.584 -0.278 0.000 1.127 92 A CA -0.178 51.517 52.037 -0.570 0.000 0.795 92 A CB -0.092 18.558 19.000 -0.584 0.000 1.061 92 A HN 0.971 nan 8.150 nan 0.000 0.502 93 Y N 1.654 121.873 120.300 -0.135 0.000 2.517 93 Y HA 0.005 4.555 4.550 -0.000 0.000 0.281 93 Y C 1.953 177.888 175.900 0.057 0.000 1.125 93 Y CA 1.442 59.580 58.100 0.063 0.000 1.283 93 Y CB 0.446 38.938 38.460 0.053 0.000 1.042 93 Y HN 0.714 nan 8.280 nan 0.000 0.547 94 S N -1.427 114.352 115.700 0.132 0.000 2.809 94 S HA 0.202 4.672 4.470 -0.000 0.000 0.248 94 S C 0.227 174.911 174.600 0.139 0.000 1.071 94 S CA -0.435 57.848 58.200 0.138 0.000 1.059 94 S CB -0.650 62.638 63.200 0.147 0.000 0.923 94 S HN 0.162 nan 8.310 nan 0.000 0.516 95 S N 1.535 117.291 115.700 0.092 0.000 2.573 95 S HA 0.303 4.773 4.470 -0.000 0.000 0.277 95 S C 1.012 175.656 174.600 0.074 0.000 1.346 95 S CA 0.438 58.697 58.200 0.097 0.000 1.034 95 S CB 0.833 64.057 63.200 0.040 0.000 0.879 95 S HN 0.666 nan 8.310 nan 0.000 0.528 96 T N -0.580 114.013 114.554 0.065 0.000 3.003 96 T HA 0.404 4.753 4.350 -0.000 0.000 0.261 96 T C 0.437 175.149 174.700 0.020 0.000 1.003 96 T CA -0.506 61.615 62.100 0.034 0.000 0.917 96 T CB -0.103 68.776 68.868 0.019 0.000 1.084 96 T HN 0.683 nan 8.240 nan 0.000 0.522 97 R N 0.956 121.469 120.500 0.022 0.000 2.774 97 R HA 0.567 4.907 4.340 -0.000 0.000 0.272 97 R C -3.096 173.204 176.300 0.000 0.000 1.000 97 R CA -2.159 53.946 56.100 0.008 0.000 0.906 97 R CB 1.193 31.499 30.300 0.010 0.000 1.227 97 R HN 0.042 nan 8.270 nan 0.000 0.468 98 P HA -0.003 nan 4.420 nan 0.000 0.265 98 P C -0.494 176.799 177.300 -0.012 0.000 1.193 98 P CA -0.205 62.880 63.100 -0.026 0.000 0.765 98 P CB 0.400 32.080 31.700 -0.033 0.000 0.823 99 V N 3.996 123.905 119.914 -0.009 0.000 2.763 99 V HA -0.048 4.072 4.120 -0.000 0.000 0.306 99 V C 0.764 176.848 176.094 -0.017 0.000 1.059 99 V CA 0.464 62.766 62.300 0.004 0.000 1.138 99 V CB -0.114 31.726 31.823 0.029 0.000 0.940 99 V HN 0.516 nan 8.190 nan 0.000 0.489 100 Q N 2.663 122.446 119.800 -0.029 0.000 2.307 100 Q HA 0.525 4.864 4.340 -0.000 0.000 0.262 100 Q C -1.015 174.953 176.000 -0.054 0.000 0.961 100 Q CA -0.591 55.190 55.803 -0.036 0.000 0.882 100 Q CB 2.260 30.978 28.738 -0.033 0.000 1.264 100 Q HN 0.603 nan 8.270 nan 0.000 0.446 101 V N 4.563 124.450 119.914 -0.045 0.000 2.509 101 V HA 0.178 4.298 4.120 -0.000 0.000 0.284 101 V C 0.635 176.696 176.094 -0.055 0.000 1.047 101 V CA -0.083 62.184 62.300 -0.054 0.000 0.952 101 V CB 1.213 33.019 31.823 -0.030 0.000 0.988 101 V HN 0.788 nan 8.190 nan 0.000 0.469 102 L N 3.431 124.610 121.223 -0.072 0.000 2.731 102 L HA 0.268 4.608 4.340 -0.000 0.000 0.240 102 L C 0.736 177.563 176.870 -0.072 0.000 1.120 102 L CA 0.183 54.986 54.840 -0.063 0.000 0.913 102 L CB 0.519 42.544 42.059 -0.057 0.000 1.213 102 L HN 0.766 nan 8.230 nan 0.000 0.515 103 S N -1.422 114.224 115.700 -0.089 0.000 2.634 103 S HA 0.692 5.161 4.470 -0.000 0.000 0.296 103 S C -2.852 171.717 174.600 -0.052 0.000 1.104 103 S CA -1.556 56.583 58.200 -0.102 0.000 0.920 103 S CB 1.657 64.742 63.200 -0.192 0.000 1.111 103 S HN -0.242 nan 8.310 nan 0.000 0.493 104 P HA 0.153 nan 4.420 nan 0.000 0.265 104 P C -0.937 176.403 177.300 0.067 0.000 1.193 104 P CA 0.050 63.155 63.100 0.008 0.000 0.765 104 P CB 0.083 31.785 31.700 0.002 0.000 0.823 105 Q N 2.785 122.650 119.800 0.109 0.000 2.673 105 Q HA 0.382 4.722 4.340 -0.000 0.000 0.224 105 Q C -0.328 175.770 176.000 0.163 0.000 1.226 105 Q CA 0.034 55.985 55.803 0.247 0.000 1.019 105 Q CB -0.017 28.838 28.738 0.194 0.000 1.312 105 Q HN 0.457 nan 8.270 nan 0.000 0.566 106 I N 0.704 121.408 120.570 0.224 0.000 2.569 106 I HA 0.626 4.796 4.170 -0.000 0.000 0.290 106 I C -0.531 175.690 176.117 0.173 0.000 1.088 106 I CA -0.958 60.406 61.300 0.107 0.000 1.047 106 I CB 1.961 40.002 38.000 0.067 0.000 1.237 106 I HN 0.328 nan 8.210 nan 0.000 0.421 107 A N 5.559 128.407 122.820 0.046 0.000 2.322 107 A HA 0.909 5.229 4.320 -0.000 0.000 0.327 107 A C -0.844 176.703 177.584 -0.062 0.000 1.134 107 A CA -0.596 51.460 52.037 0.032 0.000 0.831 107 A CB 1.695 20.631 19.000 -0.105 0.000 1.288 107 A HN 0.421 nan 8.150 nan 0.000 0.472 108 V N 0.929 120.775 119.914 -0.113 0.000 2.448 108 V HA 0.487 4.607 4.120 -0.000 0.000 0.295 108 V C -0.542 175.381 176.094 -0.285 0.000 1.025 108 V CA -0.469 61.723 62.300 -0.179 0.000 0.859 108 V CB 1.375 33.133 31.823 -0.109 0.000 0.988 108 V HN 0.625 nan 8.190 nan 0.000 0.431 109 V N 3.831 123.479 119.914 -0.444 0.000 2.459 109 V HA 0.624 4.744 4.120 -0.000 0.000 0.295 109 V C 0.392 176.374 176.094 -0.187 0.000 1.029 109 V CA -0.459 61.593 62.300 -0.414 0.000 0.874 109 V CB 1.979 33.408 31.823 -0.657 0.000 0.985 109 V HN 1.012 nan 8.190 nan 0.000 0.438 110 T N -0.692 113.778 114.554 -0.141 0.000 2.945 110 T HA 0.389 4.738 4.350 -0.000 0.000 0.286 110 T C 1.029 175.437 174.700 -0.486 0.000 1.025 110 T CA -0.068 61.939 62.100 -0.156 0.000 1.039 110 T CB 1.094 69.832 68.868 -0.216 0.000 1.068 110 T HN 0.910 nan 8.240 nan 0.000 0.497 111 H N -0.023 118.496 119.070 -0.917 0.000 2.518 111 H HA -0.026 4.530 4.556 -0.000 0.000 0.289 111 H C 1.272 176.060 175.328 -0.900 0.000 1.051 111 H CA 1.463 56.404 56.048 -1.846 0.000 1.280 111 H CB -0.246 28.560 29.762 -1.593 0.000 1.380 111 H HN 0.676 nan 8.280 nan 0.000 0.566 112 D N -0.258 119.586 120.400 -0.925 0.000 2.340 112 D HA 0.073 4.712 4.640 -0.000 0.000 0.220 112 D C 1.638 177.747 176.300 -0.318 0.000 1.039 112 D CA 0.492 54.155 54.000 -0.562 0.000 0.866 112 D CB -0.303 40.177 40.800 -0.534 0.000 0.913 112 D HN 0.639 nan 8.370 nan 0.000 0.523 113 G N -0.283 108.352 108.800 -0.275 0.000 2.175 113 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.244 113 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.244 113 G C 0.228 175.016 174.900 -0.187 0.000 0.982 113 G CA 0.140 45.157 45.100 -0.139 0.000 0.641 113 G HN 0.390 nan 8.290 nan 0.000 0.527 114 S N -0.014 115.539 115.700 -0.244 0.000 2.531 114 S HA 0.537 5.007 4.470 -0.000 0.000 0.279 114 S C 0.413 174.791 174.600 -0.370 0.000 1.305 114 S CA -0.113 57.916 58.200 -0.284 0.000 1.058 114 S CB 2.008 65.064 63.200 -0.241 0.000 0.899 114 S HN 0.728 nan 8.310 nan 0.000 0.493 115 V N 4.746 124.300 119.914 -0.599 0.000 2.459 115 V HA 0.512 4.631 4.120 -0.000 0.000 0.295 115 V C -0.195 175.493 176.094 -0.677 0.000 1.029 115 V CA -0.680 61.162 62.300 -0.763 0.000 0.874 115 V CB 1.569 32.602 31.823 -1.316 0.000 0.985 115 V HN 0.910 nan 8.190 nan 0.000 0.438 116 M N 5.773 125.136 119.600 -0.395 0.000 2.253 116 M HA 0.689 5.169 4.480 -0.000 0.000 0.314 116 M C -2.098 174.178 176.300 -0.039 0.000 1.019 116 M CA -0.470 54.706 55.300 -0.205 0.000 0.932 116 M CB 1.580 34.105 32.600 -0.125 0.000 1.606 116 M HN 0.628 nan 8.290 nan 0.000 0.430 117 F N 6.848 126.726 119.950 -0.120 0.000 2.539 117 F HA 0.630 5.157 4.527 -0.000 0.000 0.318 117 F C -1.764 174.038 175.800 0.003 0.000 1.135 117 F CA -1.238 56.753 58.000 -0.015 0.000 0.915 117 F CB 1.342 40.424 39.000 0.137 0.000 1.176 117 F HN 0.528 nan 8.300 nan 0.000 0.440 118 I N 8.398 128.716 120.570 -0.420 0.000 2.750 118 I HA 0.254 4.423 4.170 -0.000 0.000 0.279 118 I C -2.444 173.326 176.117 -0.578 0.000 1.206 118 I CA -1.675 59.370 61.300 -0.424 0.000 1.101 118 I CB 1.037 38.904 38.000 -0.221 0.000 1.431 118 I HN 0.324 nan 8.210 nan 0.000 0.551 119 P HA 0.187 nan 4.420 nan 0.000 0.276 119 P C -0.174 176.964 177.300 -0.269 0.000 1.243 119 P CA -0.057 62.737 63.100 -0.510 0.000 0.768 119 P CB 1.319 32.719 31.700 -0.501 0.000 0.856 120 A N 4.598 127.263 122.820 -0.258 0.000 2.409 120 A HA 0.327 4.647 4.320 -0.000 0.000 0.262 120 A C 0.122 177.617 177.584 -0.148 0.000 1.113 120 A CA -0.056 51.895 52.037 -0.143 0.000 0.790 120 A CB 0.014 18.891 19.000 -0.204 0.000 1.046 120 A HN 0.601 nan 8.150 nan 0.000 0.496 121 Q N 0.621 120.274 119.800 -0.245 0.000 2.389 121 Q HA 0.470 4.809 4.340 -0.000 0.000 0.277 121 Q C -0.667 175.088 176.000 -0.407 0.000 1.082 121 Q CA -0.687 54.909 55.803 -0.345 0.000 0.810 121 Q CB 2.815 31.295 28.738 -0.429 0.000 1.374 121 Q HN 0.782 nan 8.270 nan 0.000 0.422 122 R N 2.083 122.453 120.500 -0.216 0.000 2.255 122 R HA 0.516 4.855 4.340 -0.000 0.000 0.326 122 R C -1.627 174.637 176.300 -0.060 0.000 0.986 122 R CA -0.601 55.419 56.100 -0.132 0.000 0.847 122 R CB 0.679 30.943 30.300 -0.060 0.000 1.111 122 R HN 0.535 nan 8.270 nan 0.000 0.452 123 L N 3.091 124.331 121.223 0.029 0.000 2.356 123 L HA 0.426 4.765 4.340 -0.000 0.000 0.277 123 L C -1.142 175.857 176.870 0.214 0.000 0.996 123 L CA 0.004 54.938 54.840 0.157 0.000 0.822 123 L CB 2.269 44.522 42.059 0.323 0.000 1.256 123 L HN 0.513 nan 8.230 nan 0.000 0.413 124 S N 5.650 121.448 115.700 0.164 0.000 2.457 124 S HA 0.710 5.180 4.470 -0.000 0.000 0.289 124 S C -0.649 174.087 174.600 0.227 0.000 1.163 124 S CA -0.339 57.953 58.200 0.153 0.000 1.078 124 S CB 0.308 63.543 63.200 0.058 0.000 0.987 124 S HN 0.521 nan 8.310 nan 0.000 0.482 125 F N 0.060 120.013 119.950 0.005 0.000 2.650 125 F HA 0.698 5.225 4.527 -0.000 0.000 0.320 125 F C -0.819 174.980 175.800 -0.001 0.000 1.091 125 F CA -1.677 56.320 58.000 -0.006 0.000 0.962 125 F CB 1.042 40.028 39.000 -0.024 0.000 1.363 125 F HN 0.257 nan 8.300 nan 0.000 0.482 126 M N 3.130 122.698 119.600 -0.053 0.000 2.194 126 M HA 0.378 4.858 4.480 -0.000 0.000 0.347 126 M C -0.893 175.260 176.300 -0.245 0.000 1.439 126 M CA -0.059 55.166 55.300 -0.125 0.000 1.131 126 M CB 0.587 33.197 32.600 0.016 0.000 1.733 126 M HN 0.721 nan 8.290 nan 0.000 0.467 127 c N 3.706 122.119 118.600 -0.312 0.000 2.989 127 c HA 0.298 4.868 4.570 -0.000 0.000 0.397 127 c C -1.363 172.647 174.090 -0.132 0.000 1.022 127 c CA -0.950 55.228 56.329 -0.252 0.000 1.232 127 c CB 1.493 43.722 42.510 -0.468 0.000 1.638 127 c HN 0.874 nan 8.230 nan 0.000 0.534 128 D N 6.551 126.917 120.400 -0.056 0.000 2.380 128 D HA 0.380 5.019 4.640 -0.000 0.000 0.230 128 D C -1.427 174.856 176.300 -0.027 0.000 1.154 128 D CA -1.761 52.217 54.000 -0.037 0.000 0.859 128 D CB 1.562 42.346 40.800 -0.026 0.000 1.045 128 D HN 0.522 nan 8.370 nan 0.000 0.495 129 P HA 0.054 nan 4.420 nan 0.000 0.255 129 P C -0.127 177.131 177.300 -0.071 0.000 1.357 129 P CA -0.223 62.858 63.100 -0.031 0.000 0.839 129 P CB -0.191 31.530 31.700 0.035 0.000 1.356 130 T N 0.756 115.278 114.554 -0.054 0.000 2.908 130 T HA 0.312 4.661 4.350 -0.000 0.000 0.301 130 T C 1.492 176.145 174.700 -0.079 0.000 1.019 130 T CA 1.469 63.539 62.100 -0.049 0.000 1.152 130 T CB -0.094 68.753 68.868 -0.034 0.000 0.966 130 T HN 0.375 nan 8.240 nan 0.000 0.540 131 G N 1.965 110.725 108.800 -0.068 0.000 2.176 131 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.232 131 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.232 131 G C 1.035 175.868 174.900 -0.112 0.000 0.986 131 G CA 0.168 45.220 45.100 -0.080 0.000 0.643 131 G HN 0.695 nan 8.290 nan 0.000 0.522 132 V N 1.901 121.740 119.914 -0.125 0.000 2.490 132 V HA -0.044 4.075 4.120 -0.000 0.000 0.250 132 V C 2.260 178.341 176.094 -0.021 0.000 1.061 132 V CA 2.846 65.062 62.300 -0.141 0.000 1.064 132 V CB -0.158 31.617 31.823 -0.079 0.000 0.670 132 V HN 0.661 nan 8.190 nan 0.000 0.461 133 D N 0.019 120.418 120.400 -0.000 0.000 2.324 133 D HA 0.025 4.665 4.640 -0.000 0.000 0.235 133 D C 0.802 177.097 176.300 -0.007 0.000 1.095 133 D CA 0.687 54.693 54.000 0.010 0.000 0.871 133 D CB -0.208 40.601 40.800 0.015 0.000 0.906 133 D HN 0.607 nan 8.370 nan 0.000 0.522 134 S N -1.229 114.456 115.700 -0.025 0.000 2.747 134 S HA 0.275 4.744 4.470 -0.000 0.000 0.300 134 S C 1.032 175.617 174.600 -0.025 0.000 1.121 134 S CA -0.802 57.383 58.200 -0.025 0.000 0.995 134 S CB 2.490 65.670 63.200 -0.032 0.000 1.113 134 S HN 0.009 nan 8.310 nan 0.000 0.547 135 E N 0.183 120.371 120.200 -0.020 0.000 2.077 135 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 135 E C 1.404 177.989 176.600 -0.024 0.000 0.989 135 E CA 1.316 57.706 56.400 -0.017 0.000 0.800 135 E CB -0.086 29.607 29.700 -0.013 0.000 0.746 135 E HN 0.722 nan 8.360 nan 0.000 0.452 136 E N -0.491 119.689 120.200 -0.033 0.000 2.371 136 E HA 0.104 4.454 4.350 -0.000 0.000 0.194 136 E C 0.483 177.043 176.600 -0.067 0.000 1.012 136 E CA 0.709 57.084 56.400 -0.040 0.000 0.860 136 E CB 0.334 30.012 29.700 -0.037 0.000 0.811 136 E HN 0.434 nan 8.360 nan 0.000 0.502 137 G N -0.315 108.431 108.800 -0.090 0.000 2.698 137 G HA2 -0.090 3.869 3.960 -0.000 0.000 0.233 137 G HA3 -0.090 3.869 3.960 -0.000 0.000 0.233 137 G C -0.107 174.647 174.900 -0.243 0.000 1.352 137 G CA -0.438 44.561 45.100 -0.168 0.000 0.879 137 G HN 0.564 nan 8.290 nan 0.000 0.567 138 A N -1.195 121.339 122.820 -0.476 0.000 2.311 138 A HA 0.922 5.242 4.320 -0.000 0.000 0.334 138 A C 0.226 177.591 177.584 -0.365 0.000 1.139 138 A CA 0.640 52.387 52.037 -0.485 0.000 0.830 138 A CB 1.581 20.130 19.000 -0.752 0.000 1.234 138 A HN 1.598 nan 8.150 nan 0.000 0.483 139 T N 0.772 115.251 114.554 -0.127 0.000 2.848 139 T HA 0.565 4.915 4.350 -0.000 0.000 0.285 139 T C -0.579 174.199 174.700 0.131 0.000 0.995 139 T CA -0.248 61.873 62.100 0.036 0.000 0.970 139 T CB 0.528 69.408 68.868 0.020 0.000 0.976 139 T HN 0.861 nan 8.240 nan 0.000 0.441 140 c N 1.457 120.217 118.600 0.267 0.000 3.044 140 c HA 1.048 5.617 4.570 -0.000 0.000 0.315 140 c C -0.137 174.100 174.090 0.244 0.000 1.320 140 c CA -1.174 55.322 56.329 0.278 0.000 1.582 140 c CB 0.917 43.680 42.510 0.421 0.000 2.039 140 c HN 1.062 nan 8.230 nan 0.000 0.466 141 A N 0.109 123.080 122.820 0.252 0.000 2.455 141 A HA 0.834 5.154 4.320 -0.000 0.000 0.300 141 A C -1.397 176.228 177.584 0.068 0.000 1.040 141 A CA -0.450 51.652 52.037 0.108 0.000 0.697 141 A CB 1.521 20.563 19.000 0.071 0.000 1.265 141 A HN 1.753 nan 8.150 nan 0.000 0.407 142 V N 2.447 122.268 119.914 -0.155 0.000 2.760 142 V HA 0.662 4.782 4.120 -0.000 0.000 0.309 142 V C -0.579 175.385 176.094 -0.217 0.000 1.077 142 V CA -0.705 61.427 62.300 -0.280 0.000 0.910 142 V CB 1.770 33.148 31.823 -0.743 0.000 1.008 142 V HN 0.995 nan 8.190 nan 0.000 0.424 143 K N 5.763 126.082 120.400 -0.136 0.000 2.183 143 K HA 0.526 4.846 4.320 -0.000 0.000 0.274 143 K C -1.765 174.827 176.600 -0.013 0.000 1.009 143 K CA -0.355 55.963 56.287 0.051 0.000 0.888 143 K CB 0.977 33.550 32.500 0.122 0.000 1.078 143 K HN 0.586 nan 8.250 nan 0.000 0.459 144 F N 1.720 121.790 119.950 0.200 0.000 2.469 144 F HA 0.605 5.132 4.527 -0.000 0.000 0.332 144 F C 0.774 176.733 175.800 0.265 0.000 1.103 144 F CA -0.244 57.854 58.000 0.163 0.000 0.979 144 F CB 2.467 41.563 39.000 0.160 0.000 1.137 144 F HN 0.750 nan 8.300 nan 0.000 0.463 145 G N 0.417 109.413 108.800 0.328 0.000 2.550 145 G HA2 0.392 4.352 3.960 -0.000 0.000 0.293 145 G HA3 0.392 4.352 3.960 -0.000 0.000 0.293 145 G C -1.511 173.534 174.900 0.241 0.000 1.402 145 G CA -0.865 44.468 45.100 0.389 0.000 0.784 145 G HN 0.613 nan 8.290 nan 0.000 0.482 146 S N -0.930 114.956 115.700 0.310 0.000 2.573 146 S HA 0.121 4.591 4.470 -0.000 0.000 0.277 146 S C 0.885 175.702 174.600 0.361 0.000 1.346 146 S CA -0.081 58.311 58.200 0.320 0.000 1.034 146 S CB 0.378 63.806 63.200 0.379 0.000 0.879 146 S HN 0.559 nan 8.310 nan 0.000 0.528 147 W N 3.060 124.415 121.300 0.091 0.000 2.576 147 W HA 0.061 4.721 4.660 -0.000 0.000 0.275 147 W C 1.286 177.845 176.519 0.068 0.000 1.241 147 W CA 1.119 58.509 57.345 0.075 0.000 1.328 147 W CB 0.199 29.660 29.460 0.002 0.000 1.092 147 W HN 0.707 nan 8.180 nan 0.000 0.586 148 V N -3.676 116.294 119.914 0.093 0.000 3.548 148 V HA 0.267 4.386 4.120 -0.000 0.000 0.279 148 V C -0.555 175.448 176.094 -0.151 0.000 1.446 148 V CA -0.107 62.120 62.300 -0.121 0.000 1.023 148 V CB -0.749 30.918 31.823 -0.261 0.000 0.820 148 V HN -0.083 nan 8.190 nan 0.000 0.438 149 Y N 2.587 122.992 120.300 0.174 0.000 2.341 149 Y HA 0.727 5.277 4.550 -0.000 0.000 0.337 149 Y C 1.077 177.057 175.900 0.133 0.000 1.014 149 Y CA -0.325 57.863 58.100 0.148 0.000 1.111 149 Y CB 1.710 40.256 38.460 0.145 0.000 1.194 149 Y HN 0.290 nan 8.280 nan 0.000 0.462 150 S N 0.696 116.525 115.700 0.216 0.000 2.641 150 S HA 0.275 4.745 4.470 -0.000 0.000 0.261 150 S C 1.471 176.014 174.600 -0.094 0.000 1.257 150 S CA -0.201 57.931 58.200 -0.114 0.000 0.983 150 S CB 0.835 63.753 63.200 -0.470 0.000 0.990 150 S HN 0.925 nan 8.310 nan 0.000 0.572 151 G N -0.639 107.974 108.800 -0.312 0.000 2.679 151 G HA2 0.029 3.989 3.960 -0.000 0.000 0.212 151 G HA3 0.029 3.989 3.960 -0.000 0.000 0.212 151 G C 0.549 175.398 174.900 -0.086 0.000 1.137 151 G CA 0.048 45.027 45.100 -0.203 0.000 0.787 151 G HN 0.589 nan 8.290 nan 0.000 0.534 152 F N 0.540 120.433 119.950 -0.095 0.000 2.710 152 F HA 0.246 4.773 4.527 -0.000 0.000 0.298 152 F C 2.265 178.047 175.800 -0.030 0.000 1.137 152 F CA 0.094 58.062 58.000 -0.052 0.000 1.444 152 F CB 0.244 39.215 39.000 -0.048 0.000 1.111 152 F HN 0.276 nan 8.300 nan 0.000 0.580 153 E N -0.723 119.568 120.200 0.153 0.000 2.279 153 E HA 0.265 4.614 4.350 -0.000 0.000 0.199 153 E C 0.215 176.778 176.600 -0.061 0.000 0.893 153 E CA 0.270 56.700 56.400 0.050 0.000 0.978 153 E CB 0.802 30.597 29.700 0.158 0.000 0.964 153 E HN 0.041 nan 8.360 nan 0.000 0.486 154 I N 2.236 122.806 120.570 -0.001 0.000 2.382 154 I HA 0.207 4.377 4.170 -0.000 0.000 0.286 154 I C -1.018 175.129 176.117 0.050 0.000 1.002 154 I CA -0.785 60.520 61.300 0.008 0.000 1.135 154 I CB 1.475 39.508 38.000 0.054 0.000 1.288 154 I HN -0.003 nan 8.210 nan 0.000 0.448 155 D N 7.493 127.920 120.400 0.045 0.000 2.225 155 D HA 0.427 5.066 4.640 -0.000 0.000 0.248 155 D C -0.832 175.505 176.300 0.063 0.000 1.096 155 D CA 0.003 54.030 54.000 0.045 0.000 0.863 155 D CB 1.166 41.993 40.800 0.045 0.000 1.156 155 D HN 0.326 nan 8.370 nan 0.000 0.450 156 L N 3.674 124.937 121.223 0.066 0.000 2.317 156 L HA 0.500 4.840 4.340 -0.000 0.000 0.281 156 L C 0.402 177.312 176.870 0.066 0.000 1.024 156 L CA -0.658 54.231 54.840 0.082 0.000 0.810 156 L CB 1.313 43.437 42.059 0.108 0.000 1.240 156 L HN 0.299 nan 8.230 nan 0.000 0.427 157 K N 0.801 121.239 120.400 0.063 0.000 2.480 157 K HA 0.618 4.938 4.320 -0.000 0.000 0.258 157 K C -0.842 175.783 176.600 0.042 0.000 0.990 157 K CA -0.772 55.545 56.287 0.050 0.000 0.857 157 K CB 2.601 35.127 32.500 0.043 0.000 1.384 157 K HN 0.625 nan 8.250 nan 0.000 0.446 158 T N -2.557 112.018 114.554 0.036 0.000 2.912 158 T HA 0.292 4.641 4.350 -0.000 0.000 0.288 158 T C 0.023 174.734 174.700 0.018 0.000 1.030 158 T CA -0.746 61.368 62.100 0.022 0.000 1.020 158 T CB 1.425 70.314 68.868 0.035 0.000 1.056 158 T HN 0.350 nan 8.240 nan 0.000 0.480 159 D N 0.581 120.986 120.400 0.008 0.000 2.289 159 D HA 0.131 4.771 4.640 -0.000 0.000 0.207 159 D C 0.653 176.958 176.300 0.010 0.000 0.966 159 D CA 0.994 54.998 54.000 0.007 0.000 0.868 159 D CB 0.572 41.372 40.800 0.000 0.000 0.943 159 D HN 0.686 nan 8.370 nan 0.000 0.514 160 T N -0.230 114.331 114.554 0.012 0.000 2.894 160 T HA 0.158 4.508 4.350 -0.000 0.000 0.309 160 T C -0.619 174.095 174.700 0.023 0.000 1.208 160 T CA -0.747 61.363 62.100 0.015 0.000 1.016 160 T CB 1.803 70.679 68.868 0.012 0.000 1.192 160 T HN -0.149 nan 8.240 nan 0.000 0.491 161 D N 1.993 122.407 120.400 0.023 0.000 2.339 161 D HA 0.043 4.683 4.640 -0.000 0.000 0.217 161 D C 0.054 176.369 176.300 0.025 0.000 1.050 161 D CA 0.146 54.162 54.000 0.027 0.000 0.856 161 D CB 0.328 41.142 40.800 0.023 0.000 0.922 161 D HN 0.317 nan 8.370 nan 0.000 0.518 162 Q N 1.049 120.862 119.800 0.022 0.000 2.303 162 Q HA 0.308 4.648 4.340 -0.000 0.000 0.257 162 Q C -0.146 175.870 176.000 0.027 0.000 0.941 162 Q CA -0.767 55.047 55.803 0.019 0.000 0.931 162 Q CB 2.369 31.115 28.738 0.013 0.000 1.215 162 Q HN -0.001 nan 8.270 nan 0.000 0.437 163 V N 2.526 122.456 119.914 0.027 0.000 2.763 163 V HA -0.093 4.027 4.120 -0.000 0.000 0.306 163 V C 0.540 176.655 176.094 0.036 0.000 1.059 163 V CA 0.045 62.371 62.300 0.044 0.000 1.138 163 V CB 0.720 32.554 31.823 0.019 0.000 0.940 163 V HN 0.652 nan 8.190 nan 0.000 0.489 164 D N 4.140 124.569 120.400 0.049 0.000 2.338 164 D HA 0.145 4.785 4.640 -0.000 0.000 0.255 164 D C 0.500 176.829 176.300 0.047 0.000 1.237 164 D CA 0.187 54.210 54.000 0.039 0.000 0.883 164 D CB 0.718 41.538 40.800 0.034 0.000 1.087 164 D HN 0.447 nan 8.370 nan 0.000 0.485 165 L N 2.906 124.154 121.223 0.041 0.000 2.667 165 L HA 0.032 4.372 4.340 -0.000 0.000 0.232 165 L C 2.110 179.033 176.870 0.087 0.000 1.138 165 L CA -0.047 54.831 54.840 0.064 0.000 0.921 165 L CB -0.053 42.012 42.059 0.009 0.000 1.180 165 L HN 0.355 nan 8.230 nan 0.000 0.487 166 S N -1.718 114.017 115.700 0.058 0.000 2.442 166 S HA -0.095 4.375 4.470 -0.000 0.000 0.236 166 S C 1.566 176.200 174.600 0.057 0.000 1.007 166 S CA 1.026 59.258 58.200 0.053 0.000 0.965 166 S CB -0.119 63.102 63.200 0.036 0.000 0.773 166 S HN 0.313 nan 8.310 nan 0.000 0.504 167 S N 0.107 115.835 115.700 0.047 0.000 2.568 167 S HA 0.311 4.781 4.470 -0.000 0.000 0.232 167 S C -0.226 174.405 174.600 0.051 0.000 0.975 167 S CA -0.723 57.488 58.200 0.019 0.000 0.949 167 S CB -0.299 62.854 63.200 -0.078 0.000 0.829 167 S HN 0.627 nan 8.310 nan 0.000 0.479 168 Y N 2.894 123.202 120.300 0.013 0.000 2.632 168 Y HA 0.111 4.660 4.550 -0.000 0.000 0.329 168 Y C 0.157 176.119 175.900 0.104 0.000 1.174 168 Y CA -0.908 57.222 58.100 0.049 0.000 1.469 168 Y CB 0.061 38.546 38.460 0.041 0.000 1.242 168 Y HN 0.303 nan 8.280 nan 0.000 0.540 169 Y N 6.426 126.379 120.300 -0.578 0.000 2.745 169 Y HA 0.167 4.717 4.550 -0.000 0.000 0.335 169 Y C 0.975 176.782 175.900 -0.155 0.000 1.212 169 Y CA -0.381 57.521 58.100 -0.329 0.000 1.535 169 Y CB 0.450 38.693 38.460 -0.361 0.000 1.220 169 Y HN 0.786 nan 8.280 nan 0.000 0.531 170 A N 3.682 126.350 122.820 -0.253 0.000 2.125 170 A HA -0.078 4.241 4.320 -0.000 0.000 0.219 170 A C 1.632 178.962 177.584 -0.424 0.000 1.156 170 A CA 1.610 53.514 52.037 -0.221 0.000 0.671 170 A CB -0.300 18.641 19.000 -0.099 0.000 0.794 170 A HN 0.628 nan 8.150 nan 0.000 0.459 171 S N -0.331 114.756 115.700 -1.021 0.000 2.651 171 S HA 0.237 4.706 4.470 -0.000 0.000 0.246 171 S C 0.440 174.588 174.600 -0.753 0.000 1.039 171 S CA -0.129 57.611 58.200 -0.768 0.000 1.013 171 S CB -0.002 62.886 63.200 -0.520 0.000 0.861 171 S HN 0.479 nan 8.310 nan 0.000 0.485 172 S N 1.865 117.187 115.700 -0.629 0.000 2.566 172 S HA 0.077 4.547 4.470 -0.000 0.000 0.280 172 S C 1.379 175.955 174.600 -0.039 0.000 1.343 172 S CA -0.156 57.996 58.200 -0.080 0.000 1.036 172 S CB 0.392 63.646 63.200 0.089 0.000 0.866 172 S HN 0.233 nan 8.310 nan 0.000 0.526 173 K N 2.013 122.385 120.400 -0.045 0.000 2.362 173 K HA -0.020 4.299 4.320 -0.000 0.000 0.200 173 K C -0.460 175.832 176.600 -0.513 0.000 1.046 173 K CA 1.055 57.154 56.287 -0.313 0.000 0.952 173 K CB -0.260 31.959 32.500 -0.469 0.000 0.753 173 K HN 0.625 nan 8.250 nan 0.000 0.466 174 Y N 0.995 121.405 120.300 0.183 0.000 2.391 174 Y HA 0.181 4.731 4.550 -0.000 0.000 0.341 174 Y C 0.167 176.217 175.900 0.251 0.000 0.965 174 Y CA -1.593 56.652 58.100 0.242 0.000 1.067 174 Y CB 1.425 40.079 38.460 0.323 0.000 1.199 174 Y HN -0.015 nan 8.280 nan 0.000 0.450 175 E N 2.844 123.225 120.200 0.301 0.000 2.242 175 E HA 0.499 4.848 4.350 -0.000 0.000 0.275 175 E C -1.043 175.611 176.600 0.090 0.000 1.002 175 E CA -0.774 55.723 56.400 0.162 0.000 0.841 175 E CB 1.380 31.136 29.700 0.093 0.000 1.109 175 E HN 0.380 nan 8.360 nan 0.000 0.394 176 I N 4.399 124.894 120.570 -0.125 0.000 2.325 176 I HA 0.036 4.205 4.170 -0.000 0.000 0.291 176 I C 1.133 177.219 176.117 -0.051 0.000 1.019 176 I CA -0.328 60.889 61.300 -0.139 0.000 1.302 176 I CB 0.616 38.377 38.000 -0.398 0.000 1.401 176 I HN 0.802 nan 8.210 nan 0.000 0.485 177 L N 4.301 125.531 121.223 0.012 0.000 2.127 177 L HA 0.011 4.351 4.340 -0.000 0.000 0.203 177 L C 0.872 177.738 176.870 -0.005 0.000 1.080 177 L CA 0.808 55.651 54.840 0.005 0.000 0.768 177 L CB -0.265 41.803 42.059 0.014 0.000 0.924 177 L HN 0.800 nan 8.230 nan 0.000 0.444 178 S N -1.421 114.280 115.700 0.002 0.000 2.588 178 S HA 0.777 5.247 4.470 -0.000 0.000 0.269 178 S C -1.112 173.485 174.600 -0.006 0.000 1.157 178 S CA -0.377 57.819 58.200 -0.007 0.000 0.824 178 S CB 2.502 65.703 63.200 0.002 0.000 1.126 178 S HN 0.123 nan 8.310 nan 0.000 0.464 179 A N 1.384 124.194 122.820 -0.017 0.000 2.466 179 A HA 0.791 5.111 4.320 -0.000 0.000 0.284 179 A C -0.314 177.259 177.584 -0.017 0.000 1.049 179 A CA -0.251 51.771 52.037 -0.025 0.000 0.760 179 A CB 0.927 19.898 19.000 -0.049 0.000 1.274 179 A HN 1.762 nan 8.150 nan 0.000 0.412 180 T N -0.108 114.436 114.554 -0.017 0.000 2.908 180 T HA 0.744 5.093 4.350 -0.000 0.000 0.290 180 T C -0.726 173.968 174.700 -0.010 0.000 1.034 180 T CA -0.661 61.436 62.100 -0.004 0.000 1.010 180 T CB 1.636 70.507 68.868 0.005 0.000 1.068 180 T HN 0.908 nan 8.240 nan 0.000 0.481 181 Q N 0.924 120.737 119.800 0.021 0.000 2.397 181 Q HA 0.561 4.901 4.340 -0.000 0.000 0.260 181 Q C -1.430 174.607 176.000 0.061 0.000 1.002 181 Q CA -0.847 54.986 55.803 0.050 0.000 0.716 181 Q CB 1.356 30.174 28.738 0.133 0.000 1.258 181 Q HN 0.613 nan 8.270 nan 0.000 0.477 182 T N 2.022 116.611 114.554 0.058 0.000 2.841 182 T HA 0.378 4.728 4.350 -0.000 0.000 0.285 182 T C -0.639 174.098 174.700 0.061 0.000 0.991 182 T CA -0.735 61.394 62.100 0.050 0.000 0.966 182 T CB 1.636 70.524 68.868 0.034 0.000 0.962 182 T HN 0.542 nan 8.240 nan 0.000 0.438 183 R N 2.704 123.237 120.500 0.054 0.000 2.442 183 R HA 0.247 4.587 4.340 -0.000 0.000 0.291 183 R C -0.599 175.723 176.300 0.037 0.000 1.069 183 R CA 0.019 56.151 56.100 0.054 0.000 1.022 183 R CB 0.485 30.812 30.300 0.046 0.000 0.976 183 R HN 0.616 nan 8.270 nan 0.000 0.443 184 Q N 3.226 123.046 119.800 0.034 0.000 2.304 184 Q HA 0.296 4.636 4.340 -0.000 0.000 0.270 184 Q C -1.349 174.640 176.000 -0.018 0.000 1.035 184 Q CA -0.887 54.922 55.803 0.010 0.000 0.781 184 Q CB 2.796 31.540 28.738 0.010 0.000 1.261 184 Q HN 0.433 nan 8.270 nan 0.000 0.444 185 V N 3.024 122.915 119.914 -0.038 0.000 2.407 185 V HA 0.290 4.410 4.120 -0.000 0.000 0.278 185 V C -0.215 175.798 176.094 -0.135 0.000 1.037 185 V CA -0.405 61.836 62.300 -0.099 0.000 0.900 185 V CB 1.383 33.164 31.823 -0.070 0.000 0.983 185 V HN 0.703 nan 8.190 nan 0.000 0.459 186 Q N 2.876 122.528 119.800 -0.246 0.000 2.342 186 Q HA 0.548 4.888 4.340 -0.000 0.000 0.267 186 Q C -1.489 174.202 176.000 -0.516 0.000 1.038 186 Q CA -0.723 54.897 55.803 -0.306 0.000 0.832 186 Q CB 1.819 30.353 28.738 -0.340 0.000 1.323 186 Q HN 0.880 nan 8.270 nan 0.000 0.448 187 H N 1.007 119.901 119.070 -0.293 0.000 2.622 187 H HA 0.385 4.941 4.556 -0.000 0.000 0.363 187 H C -1.431 173.685 175.328 -0.352 0.000 1.151 187 H CA -0.332 55.568 56.048 -0.247 0.000 1.184 187 H CB 1.217 30.915 29.762 -0.107 0.000 1.643 187 H HN 0.509 nan 8.280 nan 0.000 0.531 188 Y N -0.051 120.345 120.300 0.160 0.000 2.387 188 Y HA 0.108 4.658 4.550 -0.000 0.000 0.330 188 Y C 1.659 177.603 175.900 0.073 0.000 1.133 188 Y CA -0.477 57.660 58.100 0.062 0.000 1.152 188 Y CB 1.919 40.370 38.460 -0.016 0.000 1.215 188 Y HN 0.687 nan 8.280 nan 0.000 0.466 189 S N 0.952 116.773 115.700 0.201 0.000 2.387 189 S HA -0.246 4.224 4.470 -0.000 0.000 0.230 189 S C 2.077 176.739 174.600 0.103 0.000 1.035 189 S CA 2.101 60.369 58.200 0.113 0.000 1.014 189 S CB -0.636 62.610 63.200 0.077 0.000 0.836 189 S HN 0.965 nan 8.310 nan 0.000 0.466 190 C N 0.670 120.038 119.300 0.113 0.000 2.413 190 C HA 0.209 4.669 4.460 -0.000 0.000 0.277 190 C C 1.289 176.346 174.990 0.111 0.000 1.265 190 C CA -0.802 58.270 59.018 0.090 0.000 1.752 190 C CB -2.055 25.726 27.740 0.069 0.000 1.998 190 C HN 0.601 nan 8.230 nan 0.000 0.489 191 C N 1.050 120.449 119.300 0.164 0.000 2.626 191 C HA 0.518 4.978 4.460 -0.000 0.000 0.310 191 C C -0.926 174.181 174.990 0.196 0.000 1.191 191 C CA -0.644 58.487 59.018 0.188 0.000 1.517 191 C CB 1.615 29.508 27.740 0.255 0.000 2.102 191 C HN 0.350 nan 8.230 nan 0.000 0.479 192 P HA -0.036 nan 4.420 nan 0.000 0.220 192 P C 0.005 177.406 177.300 0.169 0.000 1.152 192 P CA 1.109 64.311 63.100 0.171 0.000 0.812 192 P CB 0.169 31.975 31.700 0.178 0.000 0.792 193 E N 2.400 122.627 120.200 0.044 0.000 2.413 193 E HA 0.120 4.469 4.350 -0.000 0.000 0.263 193 E C -2.074 174.174 176.600 -0.587 0.000 1.015 193 E CA -1.779 54.344 56.400 -0.461 0.000 0.916 193 E CB -0.974 28.402 29.700 -0.539 0.000 0.947 193 E HN 0.330 nan 8.360 nan 0.000 0.440 194 P HA 0.098 nan 4.420 nan 0.000 0.278 194 P C -1.200 175.552 177.300 -0.913 0.000 1.238 194 P CA -0.232 62.306 63.100 -0.938 0.000 0.794 194 P CB 0.396 31.701 31.700 -0.658 0.000 0.955 195 Y N 1.889 121.910 120.300 -0.464 0.000 2.328 195 Y HA 0.346 4.896 4.550 -0.000 0.000 0.336 195 Y C 0.448 176.226 175.900 -0.204 0.000 0.960 195 Y CA -0.876 57.070 58.100 -0.257 0.000 1.134 195 Y CB 1.410 39.746 38.460 -0.205 0.000 1.166 195 Y HN 0.120 nan 8.280 nan 0.000 0.464 196 I N 4.395 124.965 120.570 0.001 0.000 2.321 196 I HA 0.286 4.456 4.170 -0.000 0.000 0.291 196 I C -0.518 175.662 176.117 0.106 0.000 0.998 196 I CA -0.844 60.466 61.300 0.018 0.000 1.227 196 I CB 0.949 38.957 38.000 0.014 0.000 1.368 196 I HN 0.561 nan 8.210 nan 0.000 0.466 197 D N 5.416 125.871 120.400 0.092 0.000 2.269 197 D HA 0.464 5.104 4.640 -0.000 0.000 0.244 197 D C -0.382 176.013 176.300 0.157 0.000 0.992 197 D CA -0.396 53.699 54.000 0.159 0.000 0.894 197 D CB 3.101 43.966 40.800 0.108 0.000 1.248 197 D HN 0.071 nan 8.370 nan 0.000 0.468 198 V N 2.063 122.115 119.914 0.231 0.000 2.347 198 V HA 0.261 4.381 4.120 -0.000 0.000 0.280 198 V C -0.225 176.012 176.094 0.237 0.000 1.021 198 V CA -0.743 61.688 62.300 0.217 0.000 0.847 198 V CB 0.844 32.812 31.823 0.242 0.000 0.990 198 V HN 0.371 nan 8.190 nan 0.000 0.444 199 N N 4.180 122.963 118.700 0.138 0.000 2.437 199 N HA 0.476 5.216 4.740 -0.000 0.000 0.259 199 N C -0.820 174.714 175.510 0.040 0.000 0.983 199 N CA -0.580 52.524 53.050 0.090 0.000 0.937 199 N CB 1.592 40.109 38.487 0.051 0.000 1.122 199 N HN 0.535 nan 8.380 nan 0.000 0.499 200 L N 4.351 125.569 121.223 -0.007 0.000 2.261 200 L HA 0.448 4.788 4.340 -0.000 0.000 0.289 200 L C -1.180 175.623 176.870 -0.112 0.000 1.059 200 L CA -0.412 54.337 54.840 -0.150 0.000 0.816 200 L CB 0.700 42.531 42.059 -0.380 0.000 1.191 200 L HN 0.229 nan 8.230 nan 0.000 0.431 201 V N 6.117 125.993 119.914 -0.063 0.000 2.444 201 V HA 0.540 4.660 4.120 -0.000 0.000 0.294 201 V C -0.493 175.605 176.094 0.006 0.000 1.022 201 V CA -0.624 61.671 62.300 -0.008 0.000 0.850 201 V CB 1.855 33.686 31.823 0.014 0.000 0.992 201 V HN 0.492 nan 8.190 nan 0.000 0.426 202 V N 4.946 124.896 119.914 0.060 0.000 2.444 202 V HA 0.489 4.608 4.120 -0.000 0.000 0.294 202 V C -0.121 176.122 176.094 0.248 0.000 1.022 202 V CA -0.879 61.482 62.300 0.102 0.000 0.850 202 V CB 1.842 33.692 31.823 0.046 0.000 0.992 202 V HN 0.812 nan 8.190 nan 0.000 0.426 203 K N 5.603 126.117 120.400 0.190 0.000 2.235 203 K HA 0.732 5.052 4.320 -0.000 0.000 0.266 203 K C -1.379 175.358 176.600 0.229 0.000 0.980 203 K CA -0.395 55.990 56.287 0.163 0.000 0.849 203 K CB 1.315 33.845 32.500 0.051 0.000 1.098 203 K HN 0.657 nan 8.250 nan 0.000 0.445 204 F N 1.297 121.243 119.950 -0.006 0.000 2.668 204 F HA 0.614 5.141 4.527 -0.000 0.000 0.309 204 F C -1.242 174.593 175.800 0.058 0.000 1.117 204 F CA -1.230 56.779 58.000 0.015 0.000 0.951 204 F CB 1.150 40.155 39.000 0.007 0.000 1.323 204 F HN 0.520 nan 8.300 nan 0.000 0.451 205 R N 0.206 120.808 120.500 0.170 0.000 2.764 205 R HA 0.501 4.840 4.340 -0.000 0.000 0.270 205 R C -1.654 174.821 176.300 0.291 0.000 1.014 205 R CA -1.086 55.083 56.100 0.116 0.000 0.904 205 R CB 1.739 32.053 30.300 0.025 0.000 1.236 205 R HN 0.760 nan 8.270 nan 0.000 0.466 206 E N 2.266 122.592 120.200 0.211 0.000 2.415 206 E HA -0.006 4.343 4.350 -0.000 0.000 0.263 206 E C -0.199 176.421 176.600 0.034 0.000 0.995 206 E CA -0.181 56.272 56.400 0.087 0.000 0.915 206 E CB 0.711 30.429 29.700 0.030 0.000 0.951 206 E HN 0.367 nan 8.360 nan 0.000 0.449 207 R N 4.059 124.548 120.500 -0.018 0.000 2.538 207 R HA 0.073 4.412 4.340 -0.000 0.000 0.282 207 R C -0.421 175.867 176.300 -0.019 0.000 1.009 207 R CA 0.282 56.375 56.100 -0.012 0.000 1.063 207 R CB 0.529 30.804 30.300 -0.042 0.000 0.945 207 R HN 0.417 nan 8.270 nan 0.000 0.414 208 R N 0.000 120.496 120.500 -0.007 0.000 2.786 208 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 208 R CA 0.000 56.095 56.100 -0.009 0.000 0.921 208 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535