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 1s2v_1_C DATA FIRST_RESID 4 DATA SEQUENCE KVKKTTQLKQ MLNSKDLEFI MEAHNGLSAR IVQEAGFKGI WGSGLSVSAQ DATA SEQUENCE LGVRDSNEAS WTQVVEVLEF MSDASDVPIL LDADTGYGNF NNARRLVRKL DATA SEQUENCE EDRGVAGACL EDKLFPKXXX XXXXXXQPLA DIEEFALKIK ACKDSQTDPD DATA SEQUENCE FCIVARVEAF IAGWGLDEAL KRAEAYRNAG ADAILMHSKK ADPSDIEAFM DATA SEQUENCE KAWNNQGPVV IVPTKYYKTP TDHFRDMGVS MVIWANHNLR ASVSAIQQTT DATA SEQUENCE KQIYDDQSLV NVEDKIVSVK EIFRLQRDDE LVQAEDKYLP K 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 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.614 176.600 0.023 0.000 0.988 4 K CA 0.000 56.300 56.287 0.022 0.000 0.838 4 K CB 0.000 32.512 32.500 0.020 0.000 1.064 5 V N 1.850 121.779 119.914 0.025 0.000 2.470 5 V HA 0.394 4.513 4.120 -0.001 0.000 0.276 5 V C 0.105 176.217 176.094 0.030 0.000 1.040 5 V CA -0.850 61.466 62.300 0.026 0.000 1.008 5 V CB 0.529 32.368 31.823 0.026 0.000 0.990 5 V HN 0.101 nan 8.190 nan 0.000 0.477 6 K N 3.700 124.119 120.400 0.031 0.000 2.561 6 K HA 0.031 4.351 4.320 -0.001 0.000 0.280 6 K C 1.121 177.744 176.600 0.038 0.000 0.975 6 K CA 0.288 56.597 56.287 0.036 0.000 1.024 6 K CB 0.551 33.075 32.500 0.041 0.000 0.883 6 K HN 0.705 nan 8.250 nan 0.000 0.496 7 K N 0.902 121.328 120.400 0.043 0.000 2.057 7 K HA -0.168 4.151 4.320 -0.001 0.000 0.207 7 K C 2.115 178.735 176.600 0.032 0.000 1.049 7 K CA 2.047 58.358 56.287 0.040 0.000 0.931 7 K CB -0.231 32.296 32.500 0.045 0.000 0.714 7 K HN 0.802 nan 8.250 nan 0.000 0.440 8 T N -0.549 114.035 114.554 0.049 0.000 2.665 8 T HA -0.180 4.170 4.350 -0.001 0.000 0.268 8 T C 2.090 176.801 174.700 0.018 0.000 1.035 8 T CA 2.012 64.135 62.100 0.037 0.000 1.151 8 T CB -0.930 68.004 68.868 0.110 0.000 0.862 8 T HN 0.080 nan 8.240 nan 0.000 0.438 9 T N 2.163 116.736 114.554 0.032 0.000 2.788 9 T HA -0.111 4.239 4.350 -0.001 0.000 0.268 9 T C 2.203 176.913 174.700 0.017 0.000 1.044 9 T CA 1.510 63.625 62.100 0.025 0.000 1.139 9 T CB -0.396 68.489 68.868 0.029 0.000 0.867 9 T HN 0.558 nan 8.240 nan 0.000 0.454 10 Q N 0.255 120.067 119.800 0.019 0.000 2.084 10 Q HA -0.039 4.300 4.340 -0.001 0.000 0.202 10 Q C 2.354 178.360 176.000 0.010 0.000 0.978 10 Q CA 1.057 56.872 55.803 0.020 0.000 0.844 10 Q CB -0.374 28.381 28.738 0.029 0.000 0.898 10 Q HN 0.339 nan 8.270 nan 0.000 0.426 11 L N 1.098 122.319 121.223 -0.002 0.000 2.093 11 L HA -0.164 4.176 4.340 -0.001 0.000 0.208 11 L C 2.122 178.977 176.870 -0.026 0.000 1.085 11 L CA 1.753 56.581 54.840 -0.020 0.000 0.755 11 L CB -0.279 41.749 42.059 -0.052 0.000 0.904 11 L HN -0.050 nan 8.230 nan 0.000 0.435 12 K N -0.283 120.106 120.400 -0.020 0.000 2.026 12 K HA -0.192 4.128 4.320 -0.001 0.000 0.208 12 K C 2.110 178.708 176.600 -0.003 0.000 1.048 12 K CA 1.942 58.222 56.287 -0.011 0.000 0.929 12 K CB -0.253 32.248 32.500 0.002 0.000 0.713 12 K HN 0.563 nan 8.250 nan 0.000 0.439 13 Q N -0.561 119.240 119.800 0.002 0.000 2.124 13 Q HA -0.134 4.206 4.340 -0.001 0.000 0.202 13 Q C 2.193 178.192 176.000 -0.002 0.000 0.977 13 Q CA 1.866 57.672 55.803 0.005 0.000 0.850 13 Q CB -0.182 28.563 28.738 0.011 0.000 0.901 13 Q HN 0.356 nan 8.270 nan 0.000 0.429 14 M N 0.207 119.803 119.600 -0.007 0.000 2.132 14 M HA -0.146 4.333 4.480 -0.001 0.000 0.263 14 M C 2.091 178.369 176.300 -0.037 0.000 1.065 14 M CA 1.341 56.628 55.300 -0.021 0.000 1.122 14 M CB -0.197 32.391 32.600 -0.019 0.000 1.365 14 M HN 0.193 nan 8.290 nan 0.000 0.411 15 L N -0.099 121.105 121.223 -0.033 0.000 2.017 15 L HA -0.204 4.136 4.340 -0.001 0.000 0.208 15 L C 1.752 178.616 176.870 -0.010 0.000 1.073 15 L CA 0.957 55.777 54.840 -0.032 0.000 0.745 15 L CB -0.797 41.247 42.059 -0.026 0.000 0.894 15 L HN 0.361 nan 8.230 nan 0.000 0.432 16 N N 0.077 118.777 118.700 0.000 0.000 2.461 16 N HA -0.018 4.721 4.740 -0.001 0.000 0.188 16 N C 0.623 176.139 175.510 0.009 0.000 1.134 16 N CA 0.227 53.285 53.050 0.013 0.000 0.878 16 N CB 0.027 38.524 38.487 0.017 0.000 0.972 16 N HN 0.306 nan 8.380 nan 0.000 0.456 17 S N -0.011 115.688 115.700 -0.002 0.000 2.592 17 S HA 0.238 4.708 4.470 -0.001 0.000 0.271 17 S C 0.696 175.296 174.600 -0.001 0.000 1.326 17 S CA -0.456 57.743 58.200 -0.002 0.000 1.024 17 S CB 1.509 64.704 63.200 -0.009 0.000 0.921 17 S HN 0.001 nan 8.310 nan 0.000 0.527 18 K N 1.013 121.416 120.400 0.006 0.000 2.520 18 K HA 0.197 4.516 4.320 -0.001 0.000 0.205 18 K C -1.003 175.601 176.600 0.007 0.000 1.035 18 K CA -0.013 56.281 56.287 0.011 0.000 1.188 18 K CB -0.229 32.282 32.500 0.017 0.000 0.894 18 K HN 0.639 nan 8.250 nan 0.000 0.497 19 D N 0.224 120.619 120.400 -0.009 0.000 2.527 19 D HA 0.193 4.833 4.640 -0.001 0.000 0.233 19 D C -0.747 175.512 176.300 -0.069 0.000 1.063 19 D CA -0.660 53.331 54.000 -0.015 0.000 0.880 19 D CB 1.558 42.357 40.800 -0.001 0.000 1.457 19 D HN -0.127 nan 8.370 nan 0.000 0.475 20 L N 1.886 123.053 121.223 -0.094 0.000 2.477 20 L HA 0.119 4.459 4.340 -0.001 0.000 0.272 20 L C -0.196 176.409 176.870 -0.443 0.000 1.157 20 L CA 0.366 55.052 54.840 -0.257 0.000 0.889 20 L CB 0.181 42.114 42.059 -0.210 0.000 1.158 20 L HN 0.337 nan 8.230 nan 0.000 0.473 21 E N 4.912 124.801 120.200 -0.519 0.000 2.221 21 E HA 0.446 4.795 4.350 -0.001 0.000 0.268 21 E C -1.312 174.856 176.600 -0.721 0.000 0.933 21 E CA -0.497 55.635 56.400 -0.447 0.000 0.809 21 E CB 2.174 31.758 29.700 -0.194 0.000 1.190 21 E HN 0.278 nan 8.360 nan 0.000 0.406 22 F N 1.394 121.355 119.950 0.018 0.000 2.520 22 F HA 0.493 5.020 4.527 -0.001 0.000 0.322 22 F C 0.384 176.248 175.800 0.107 0.000 1.103 22 F CA -1.117 56.881 58.000 -0.004 0.000 0.926 22 F CB 1.375 40.511 39.000 0.228 0.000 1.154 22 F HN 0.270 nan 8.300 nan 0.000 0.453 23 I N 1.150 121.763 120.570 0.072 0.000 2.545 23 I HA 0.743 4.913 4.170 -0.001 0.000 0.292 23 I C -1.184 174.855 176.117 -0.131 0.000 1.040 23 I CA -1.055 60.264 61.300 0.031 0.000 1.068 23 I CB 2.109 40.126 38.000 0.029 0.000 1.251 23 I HN 0.608 nan 8.210 nan 0.000 0.424 24 M N 4.894 124.292 119.600 -0.337 0.000 2.363 24 M HA 0.393 4.872 4.480 -0.001 0.000 0.343 24 M C -0.272 176.022 176.300 -0.010 0.000 1.165 24 M CA -0.013 55.066 55.300 -0.369 0.000 1.046 24 M CB 1.437 33.350 32.600 -1.144 0.000 1.648 24 M HN 0.758 nan 8.290 nan 0.000 0.452 25 E N 3.100 123.392 120.200 0.154 0.000 2.390 25 E HA 0.647 4.996 4.350 -0.001 0.000 0.261 25 E C -1.360 175.332 176.600 0.153 0.000 1.076 25 E CA -0.550 56.013 56.400 0.272 0.000 0.905 25 E CB 0.751 30.669 29.700 0.363 0.000 0.984 25 E HN 0.769 nan 8.360 nan 0.000 0.427 26 A N 1.903 124.803 122.820 0.132 0.000 2.594 26 A HA 0.486 4.805 4.320 -0.001 0.000 0.295 26 A C -0.726 176.909 177.584 0.084 0.000 1.071 26 A CA -0.503 51.574 52.037 0.067 0.000 0.685 26 A CB 1.187 20.185 19.000 -0.003 0.000 1.285 26 A HN 0.924 nan 8.150 nan 0.000 0.405 27 H N -0.087 118.979 119.070 -0.007 0.000 3.230 27 H HA 0.273 4.829 4.556 -0.001 0.000 0.259 27 H C -0.412 174.908 175.328 -0.013 0.000 1.195 27 H CA 0.302 56.337 56.048 -0.021 0.000 1.112 27 H CB 0.033 29.783 29.762 -0.021 0.000 1.638 27 H HN 0.715 nan 8.280 nan 0.000 0.624 28 N N -0.921 117.647 118.700 -0.219 0.000 3.227 28 N HA 0.142 4.882 4.740 -0.001 0.000 0.241 28 N C 1.063 176.512 175.510 -0.101 0.000 1.480 28 N CA -0.128 52.844 53.050 -0.130 0.000 0.886 28 N CB 0.369 38.764 38.487 -0.153 0.000 1.406 28 N HN -0.044 nan 8.380 nan 0.000 0.514 29 G N -0.109 108.669 108.800 -0.037 0.000 2.469 29 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.219 29 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.219 29 G C 1.054 175.938 174.900 -0.025 0.000 1.150 29 G CA 1.313 46.419 45.100 0.009 0.000 0.763 29 G HN 0.470 nan 8.290 nan 0.000 0.561 30 L N 1.973 123.159 121.223 -0.062 0.000 1.989 30 L HA -0.116 4.223 4.340 -0.001 0.000 0.211 30 L C 3.231 180.060 176.870 -0.067 0.000 1.071 30 L CA 2.769 57.576 54.840 -0.055 0.000 0.749 30 L CB -0.974 41.046 42.059 -0.066 0.000 0.890 30 L HN 0.382 nan 8.230 nan 0.000 0.431 31 S N -0.713 114.900 115.700 -0.146 0.000 2.399 31 S HA -0.147 4.322 4.470 -0.001 0.000 0.231 31 S C 2.095 176.660 174.600 -0.057 0.000 1.022 31 S CA 0.896 59.015 58.200 -0.135 0.000 0.983 31 S CB -1.028 61.983 63.200 -0.315 0.000 0.803 31 S HN 0.512 nan 8.310 nan 0.000 0.480 32 A N 2.297 125.087 122.820 -0.050 0.000 1.902 32 A HA -0.017 4.302 4.320 -0.001 0.000 0.217 32 A C 2.297 179.900 177.584 0.031 0.000 1.181 32 A CA 1.620 53.658 52.037 0.002 0.000 0.623 32 A CB -0.705 18.302 19.000 0.011 0.000 0.818 32 A HN 0.543 nan 8.150 nan 0.000 0.443 33 R N -0.091 120.425 120.500 0.026 0.000 2.066 33 R HA -0.029 4.311 4.340 -0.001 0.000 0.232 33 R C 1.853 178.185 176.300 0.053 0.000 1.131 33 R CA 1.722 57.847 56.100 0.042 0.000 0.955 33 R CB -0.557 29.765 30.300 0.036 0.000 0.851 33 R HN 0.526 nan 8.270 nan 0.000 0.432 34 I N -0.183 120.413 120.570 0.043 0.000 2.163 34 I HA -0.292 3.877 4.170 -0.001 0.000 0.243 34 I C 2.090 178.268 176.117 0.102 0.000 1.085 34 I CA 1.245 62.581 61.300 0.059 0.000 1.347 34 I CB -0.264 37.760 38.000 0.041 0.000 1.044 34 I HN 0.034 nan 8.210 nan 0.000 0.408 35 V N 0.382 120.359 119.914 0.104 0.000 2.469 35 V HA -0.329 3.791 4.120 -0.001 0.000 0.251 35 V C 2.438 178.665 176.094 0.222 0.000 1.064 35 V CA 2.039 64.444 62.300 0.175 0.000 1.066 35 V CB -0.720 31.155 31.823 0.088 0.000 0.667 35 V HN 0.533 nan 8.190 nan 0.000 0.461 36 Q N -0.013 119.874 119.800 0.146 0.000 2.016 36 Q HA -0.230 4.110 4.340 -0.001 0.000 0.200 36 Q C 2.281 178.353 176.000 0.120 0.000 0.978 36 Q CA 1.913 57.797 55.803 0.136 0.000 0.833 36 Q CB -0.091 28.704 28.738 0.095 0.000 0.895 36 Q HN 0.715 nan 8.270 nan 0.000 0.427 37 E N 0.161 120.419 120.200 0.096 0.000 2.118 37 E HA -0.200 4.150 4.350 -0.001 0.000 0.195 37 E C 1.863 178.507 176.600 0.074 0.000 0.992 37 E CA 0.877 57.321 56.400 0.074 0.000 0.804 37 E CB -0.162 29.574 29.700 0.059 0.000 0.741 37 E HN 0.471 nan 8.360 nan 0.000 0.458 38 A N 0.194 123.077 122.820 0.107 0.000 2.076 38 A HA -0.047 4.273 4.320 -0.001 0.000 0.220 38 A C 1.990 179.587 177.584 0.022 0.000 1.160 38 A CA 1.617 53.706 52.037 0.086 0.000 0.653 38 A CB -0.449 18.659 19.000 0.180 0.000 0.801 38 A HN 0.431 nan 8.150 nan 0.000 0.455 39 G N -3.268 105.570 108.800 0.065 0.000 2.211 39 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.201 39 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.201 39 G C 0.093 175.015 174.900 0.038 0.000 0.997 39 G CA -0.137 44.972 45.100 0.015 0.000 0.652 39 G HN 0.301 nan 8.290 nan 0.000 0.500 40 F N 1.417 121.423 119.950 0.093 0.000 2.595 40 F HA 0.335 4.862 4.527 -0.001 0.000 0.359 40 F C 1.851 177.714 175.800 0.104 0.000 1.147 40 F CA 1.043 59.117 58.000 0.124 0.000 1.341 40 F CB 0.696 39.785 39.000 0.148 0.000 1.104 40 F HN -0.034 nan 8.300 nan 0.000 0.603 41 K N 1.176 121.765 120.400 0.315 0.000 2.426 41 K HA 0.261 4.580 4.320 -0.001 0.000 0.193 41 K C 0.609 177.309 176.600 0.167 0.000 1.028 41 K CA 0.316 56.718 56.287 0.191 0.000 1.047 41 K CB 0.229 32.814 32.500 0.142 0.000 0.821 41 K HN 0.759 nan 8.250 nan 0.000 0.513 42 G N 0.429 109.353 108.800 0.206 0.000 2.698 42 G HA2 0.545 4.505 3.960 -0.001 0.000 0.293 42 G HA3 0.545 4.505 3.960 -0.001 0.000 0.293 42 G C -1.544 173.432 174.900 0.125 0.000 1.437 42 G CA -0.773 44.410 45.100 0.137 0.000 0.852 42 G HN -0.031 nan 8.290 nan 0.000 0.499 43 I N 0.612 121.244 120.570 0.103 0.000 2.530 43 I HA 0.445 4.615 4.170 -0.001 0.000 0.297 43 I C -0.664 175.552 176.117 0.165 0.000 1.011 43 I CA -0.843 60.516 61.300 0.098 0.000 1.107 43 I CB 2.528 40.569 38.000 0.068 0.000 1.285 43 I HN 0.605 nan 8.210 nan 0.000 0.436 44 W N 6.026 127.301 121.300 -0.042 0.000 2.329 44 W HA 0.545 5.204 4.660 -0.001 0.000 0.312 44 W C -0.373 176.141 176.519 -0.008 0.000 1.054 44 W CA -0.984 56.338 57.345 -0.038 0.000 1.245 44 W CB 1.753 31.181 29.460 -0.053 0.000 1.255 44 W HN 0.625 nan 8.180 nan 0.000 0.436 45 G N 3.697 112.189 108.800 -0.513 0.000 2.915 45 G HA2 0.100 4.059 3.960 -0.001 0.000 0.298 45 G HA3 0.100 4.059 3.960 -0.001 0.000 0.298 45 G C -0.017 174.376 174.900 -0.845 0.000 0.837 45 G CA -0.310 44.500 45.100 -0.484 0.000 1.752 45 G HN 0.482 nan 8.290 nan 0.000 0.526 46 S N 1.823 117.083 115.700 -0.733 0.000 2.509 46 S HA 0.232 4.701 4.470 -0.001 0.000 0.287 46 S C 1.943 176.408 174.600 -0.226 0.000 1.248 46 S CA 0.146 58.045 58.200 -0.501 0.000 1.089 46 S CB 0.466 63.660 63.200 -0.011 0.000 0.900 46 S HN 0.609 nan 8.310 nan 0.000 0.496 47 G N 4.846 113.530 108.800 -0.194 0.000 2.469 47 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.219 47 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.219 47 G C 1.235 176.131 174.900 -0.007 0.000 1.150 47 G CA 1.121 46.183 45.100 -0.064 0.000 0.763 47 G HN 0.727 nan 8.290 nan 0.000 0.561 48 L N 0.942 122.172 121.223 0.012 0.000 2.056 48 L HA 0.057 4.396 4.340 -0.001 0.000 0.207 48 L C 2.814 179.670 176.870 -0.024 0.000 1.078 48 L CA 2.493 57.340 54.840 0.011 0.000 0.749 48 L CB -0.540 41.534 42.059 0.025 0.000 0.901 48 L HN 0.149 nan 8.230 nan 0.000 0.433 49 S N -0.927 114.750 115.700 -0.038 0.000 2.383 49 S HA -0.116 4.354 4.470 -0.001 0.000 0.227 49 S C 1.953 176.522 174.600 -0.051 0.000 1.026 49 S CA 1.312 59.454 58.200 -0.097 0.000 0.981 49 S CB -0.485 62.669 63.200 -0.076 0.000 0.818 49 S HN 0.345 nan 8.310 nan 0.000 0.472 50 V N 2.673 122.587 119.914 -0.000 0.000 2.307 50 V HA -0.160 3.960 4.120 -0.001 0.000 0.245 50 V C 2.736 178.839 176.094 0.015 0.000 1.045 50 V CA 1.968 64.285 62.300 0.028 0.000 1.024 50 V CB -1.107 30.724 31.823 0.013 0.000 0.651 50 V HN 0.681 nan 8.190 nan 0.000 0.449 51 S N 1.041 116.747 115.700 0.010 0.000 2.399 51 S HA -0.130 4.339 4.470 -0.001 0.000 0.231 51 S C 2.083 176.681 174.600 -0.004 0.000 1.022 51 S CA 1.274 59.482 58.200 0.013 0.000 0.983 51 S CB -0.545 62.672 63.200 0.029 0.000 0.803 51 S HN 0.564 nan 8.310 nan 0.000 0.480 52 A N 2.929 125.734 122.820 -0.025 0.000 1.845 52 A HA -0.184 4.136 4.320 -0.001 0.000 0.215 52 A C 2.387 179.944 177.584 -0.046 0.000 1.195 52 A CA 1.850 53.858 52.037 -0.047 0.000 0.616 52 A CB -1.195 17.753 19.000 -0.087 0.000 0.832 52 A HN 0.762 nan 8.150 nan 0.000 0.443 53 Q N 0.117 119.887 119.800 -0.049 0.000 2.234 53 Q HA -0.052 4.288 4.340 -0.001 0.000 0.206 53 Q C 1.554 177.557 176.000 0.005 0.000 0.980 53 Q CA 1.952 57.752 55.803 -0.004 0.000 0.869 53 Q CB -0.694 28.109 28.738 0.108 0.000 0.912 53 Q HN 0.593 nan 8.270 nan 0.000 0.436 54 L N -0.398 120.826 121.223 0.001 0.000 2.478 54 L HA 0.175 4.515 4.340 -0.001 0.000 0.223 54 L C 1.197 178.061 176.870 -0.009 0.000 1.140 54 L CA 0.521 55.359 54.840 -0.004 0.000 0.842 54 L CB -0.407 41.650 42.059 -0.003 0.000 0.953 54 L HN 0.692 nan 8.230 nan 0.000 0.452 55 G N 0.466 109.259 108.800 -0.012 0.000 2.132 55 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.234 55 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.234 55 G C 0.205 175.099 174.900 -0.009 0.000 0.989 55 G CA 0.244 45.335 45.100 -0.014 0.000 0.676 55 G HN 0.267 nan 8.290 nan 0.000 0.522 56 V N -3.566 116.346 119.914 -0.004 0.000 3.240 56 V HA 0.979 5.098 4.120 -0.001 0.000 0.306 56 V C 0.476 176.575 176.094 0.008 0.000 1.227 56 V CA -1.688 60.614 62.300 0.003 0.000 1.047 56 V CB 1.161 32.990 31.823 0.009 0.000 1.203 56 V HN 0.301 nan 8.190 nan 0.000 0.471 57 R N 0.140 120.651 120.500 0.018 0.000 2.536 57 R HA 0.435 4.774 4.340 -0.001 0.000 0.279 57 R C -0.494 175.831 176.300 0.041 0.000 1.001 57 R CA -0.361 55.754 56.100 0.024 0.000 1.027 57 R CB 0.488 30.803 30.300 0.025 0.000 1.096 57 R HN 0.849 nan 8.270 nan 0.000 0.502 58 D N 0.972 121.396 120.400 0.041 0.000 2.885 58 D HA -0.000 4.639 4.640 -0.001 0.000 0.234 58 D C -0.608 175.739 176.300 0.077 0.000 1.129 58 D CA 0.089 54.124 54.000 0.057 0.000 0.991 58 D CB -0.195 40.633 40.800 0.046 0.000 1.137 58 D HN 0.480 nan 8.370 nan 0.000 0.459 59 S N 0.650 116.406 115.700 0.093 0.000 2.539 59 S HA 0.173 4.643 4.470 -0.001 0.000 0.185 59 S C 0.213 174.908 174.600 0.159 0.000 1.181 59 S CA -0.837 57.432 58.200 0.115 0.000 1.216 59 S CB -0.414 62.832 63.200 0.076 0.000 1.476 59 S HN 0.285 nan 8.310 nan 0.000 0.395 60 N N 1.206 120.035 118.700 0.215 0.000 2.725 60 N HA -0.170 4.569 4.740 -0.001 0.000 0.249 60 N C 0.735 176.359 175.510 0.190 0.000 1.103 60 N CA 1.235 54.457 53.050 0.287 0.000 0.707 60 N CB -0.623 38.147 38.487 0.472 0.000 1.043 60 N HN 0.838 nan 8.380 nan 0.000 0.553 61 E N 0.117 120.389 120.200 0.120 0.000 2.051 61 E HA 0.039 4.388 4.350 -0.001 0.000 0.189 61 E C 1.026 177.658 176.600 0.053 0.000 0.979 61 E CA 0.950 57.395 56.400 0.074 0.000 0.803 61 E CB 0.063 29.792 29.700 0.048 0.000 0.761 61 E HN 0.470 nan 8.360 nan 0.000 0.451 62 A N 1.963 124.807 122.820 0.042 0.000 2.388 62 A HA 0.216 4.536 4.320 -0.001 0.000 0.257 62 A C 0.464 178.037 177.584 -0.018 0.000 1.095 62 A CA -0.288 51.749 52.037 -0.000 0.000 0.791 62 A CB 0.338 19.333 19.000 -0.008 0.000 1.029 62 A HN 0.203 nan 8.150 nan 0.000 0.489 63 S N 2.742 118.396 115.700 -0.076 0.000 2.589 63 S HA 0.071 4.541 4.470 -0.001 0.000 0.265 63 S C 1.153 175.596 174.600 -0.260 0.000 1.342 63 S CA 0.140 58.257 58.200 -0.138 0.000 1.005 63 S CB 0.209 63.273 63.200 -0.226 0.000 0.909 63 S HN 1.128 nan 8.310 nan 0.000 0.555 64 W N 1.120 122.170 121.300 -0.416 0.000 2.374 64 W HA -0.113 4.546 4.660 -0.002 0.000 0.288 64 W C 1.478 177.760 176.519 -0.396 0.000 1.218 64 W CA 1.530 58.415 57.345 -0.768 0.000 1.245 64 W CB -2.117 26.693 29.460 -1.083 0.000 1.126 64 W HN 0.825 nan 8.180 nan 0.000 0.545 65 T N -0.976 112.950 114.554 -1.047 0.000 2.951 65 T HA -0.137 4.212 4.350 -0.001 0.000 0.268 65 T C 1.748 176.214 174.700 -0.391 0.000 1.073 65 T CA 1.427 63.016 62.100 -0.853 0.000 1.134 65 T CB -0.530 67.747 68.868 -0.985 0.000 0.884 65 T HN 0.286 nan 8.240 nan 0.000 0.479 66 Q N 0.420 120.038 119.800 -0.303 0.000 2.172 66 Q HA 0.038 4.377 4.340 -0.001 0.000 0.200 66 Q C 2.511 178.452 176.000 -0.098 0.000 0.964 66 Q CA 1.032 56.740 55.803 -0.159 0.000 0.855 66 Q CB -0.210 28.454 28.738 -0.123 0.000 0.918 66 Q HN 0.432 nan 8.270 nan 0.000 0.444 67 V N -0.023 119.824 119.914 -0.113 0.000 2.379 67 V HA -0.187 3.932 4.120 -0.001 0.000 0.245 67 V C 2.156 178.242 176.094 -0.013 0.000 1.044 67 V CA 1.154 63.427 62.300 -0.044 0.000 1.036 67 V CB -0.252 31.551 31.823 -0.033 0.000 0.664 67 V HN 0.166 nan 8.190 nan 0.000 0.453 68 V N 0.133 120.028 119.914 -0.032 0.000 2.407 68 V HA -0.304 3.816 4.120 -0.001 0.000 0.248 68 V C 2.447 178.538 176.094 -0.004 0.000 1.055 68 V CA 2.398 64.706 62.300 0.014 0.000 1.049 68 V CB -0.515 31.329 31.823 0.035 0.000 0.662 68 V HN 0.679 nan 8.190 nan 0.000 0.455 69 E N -0.091 120.093 120.200 -0.027 0.000 2.106 69 E HA -0.178 4.172 4.350 -0.001 0.000 0.192 69 E C 2.186 178.876 176.600 0.150 0.000 0.984 69 E CA 1.384 57.796 56.400 0.019 0.000 0.806 69 E CB -0.002 29.715 29.700 0.028 0.000 0.750 69 E HN 0.408 nan 8.360 nan 0.000 0.458 70 V N 1.335 121.323 119.914 0.122 0.000 2.332 70 V HA -0.258 3.862 4.120 -0.001 0.000 0.248 70 V C 2.365 178.543 176.094 0.140 0.000 1.055 70 V CA 1.187 63.577 62.300 0.149 0.000 1.038 70 V CB -0.374 31.487 31.823 0.064 0.000 0.651 70 V HN 0.432 nan 8.190 nan 0.000 0.450 71 L N -0.189 121.080 121.223 0.076 0.000 2.201 71 L HA -0.138 4.201 4.340 -0.001 0.000 0.212 71 L C 2.456 179.353 176.870 0.044 0.000 1.105 71 L CA 1.822 56.693 54.840 0.052 0.000 0.775 71 L CB -1.095 40.986 42.059 0.037 0.000 0.913 71 L HN 0.547 nan 8.230 nan 0.000 0.440 72 E N -0.193 120.016 120.200 0.014 0.000 2.047 72 E HA -0.234 4.115 4.350 -0.001 0.000 0.191 72 E C 2.263 178.809 176.600 -0.091 0.000 0.987 72 E CA 1.191 57.543 56.400 -0.080 0.000 0.799 72 E CB -0.061 29.521 29.700 -0.196 0.000 0.752 72 E HN 0.310 nan 8.360 nan 0.000 0.449 73 F N 0.536 120.478 119.950 -0.013 0.000 2.171 73 F HA -0.153 4.374 4.527 0.000 0.000 0.300 73 F C 2.437 178.230 175.800 -0.012 0.000 1.090 73 F CA 1.220 59.212 58.000 -0.013 0.000 1.293 73 F CB -0.238 38.751 39.000 -0.019 0.000 1.013 73 F HN 0.068 nan 8.300 nan 0.000 0.486 74 M N -1.192 118.505 119.600 0.163 0.000 2.117 74 M HA -0.211 4.268 4.480 -0.001 0.000 0.262 74 M C 2.526 178.862 176.300 0.059 0.000 1.065 74 M CA 1.805 57.155 55.300 0.083 0.000 1.114 74 M CB -0.635 31.993 32.600 0.047 0.000 1.361 74 M HN 0.123 nan 8.290 nan 0.000 0.408 75 S N 0.344 116.071 115.700 0.044 0.000 2.368 75 S HA -0.176 4.293 4.470 -0.001 0.000 0.225 75 S C 1.406 176.022 174.600 0.026 0.000 1.030 75 S CA 1.687 59.906 58.200 0.031 0.000 0.999 75 S CB -0.333 62.879 63.200 0.021 0.000 0.844 75 S HN 0.362 nan 8.310 nan 0.000 0.459 76 D N 1.240 121.648 120.400 0.013 0.000 2.182 76 D HA 0.008 4.647 4.640 -0.001 0.000 0.201 76 D C 1.670 177.995 176.300 0.043 0.000 0.986 76 D CA 1.280 55.286 54.000 0.011 0.000 0.847 76 D CB -0.317 40.476 40.800 -0.011 0.000 0.942 76 D HN 0.501 nan 8.370 nan 0.000 0.467 77 A N -0.309 122.548 122.820 0.062 0.000 2.345 77 A HA 0.317 4.636 4.320 -0.001 0.000 0.225 77 A C 0.540 178.155 177.584 0.051 0.000 1.243 77 A CA -0.001 52.073 52.037 0.061 0.000 0.875 77 A CB 0.045 19.087 19.000 0.070 0.000 0.929 77 A HN 0.166 nan 8.150 nan 0.000 0.502 78 S N -1.643 114.086 115.700 0.048 0.000 2.569 78 S HA 0.550 5.019 4.470 -0.001 0.000 0.280 78 S C -0.645 173.983 174.600 0.047 0.000 1.111 78 S CA -0.616 57.614 58.200 0.050 0.000 0.887 78 S CB 1.666 64.898 63.200 0.054 0.000 1.095 78 S HN 0.092 nan 8.310 nan 0.000 0.476 79 D N 0.444 120.875 120.400 0.051 0.000 2.417 79 D HA 0.147 4.786 4.640 -0.001 0.000 0.207 79 D C 0.903 177.234 176.300 0.052 0.000 1.075 79 D CA 0.506 54.534 54.000 0.048 0.000 0.851 79 D CB 0.897 41.725 40.800 0.046 0.000 0.976 79 D HN 0.554 nan 8.370 nan 0.000 0.505 80 V N -0.407 119.544 119.914 0.061 0.000 2.716 80 V HA 0.515 4.635 4.120 -0.001 0.000 0.304 80 V C -2.568 173.562 176.094 0.059 0.000 1.053 80 V CA -2.034 60.306 62.300 0.067 0.000 0.984 80 V CB 1.511 33.389 31.823 0.092 0.000 1.021 80 V HN -0.209 nan 8.190 nan 0.000 0.467 81 P HA 0.306 nan 4.420 nan 0.000 0.269 81 P C -0.766 176.558 177.300 0.041 0.000 1.209 81 P CA 0.173 63.296 63.100 0.037 0.000 0.776 81 P CB 0.794 32.506 31.700 0.021 0.000 0.876 82 I N 2.708 123.293 120.570 0.026 0.000 2.406 82 I HA 0.229 4.398 4.170 -0.001 0.000 0.290 82 I C 0.026 176.139 176.117 -0.007 0.000 0.999 82 I CA -1.078 60.236 61.300 0.022 0.000 1.124 82 I CB 1.831 39.841 38.000 0.016 0.000 1.289 82 I HN 0.177 nan 8.210 nan 0.000 0.441 83 L N 8.004 129.239 121.223 0.020 0.000 2.257 83 L HA 0.481 4.820 4.340 -0.001 0.000 0.290 83 L C -0.838 175.971 176.870 -0.102 0.000 1.044 83 L CA -0.337 54.508 54.840 0.008 0.000 0.810 83 L CB 1.125 43.279 42.059 0.158 0.000 1.193 83 L HN 0.490 nan 8.230 nan 0.000 0.425 84 L N 4.643 125.782 121.223 -0.141 0.000 2.326 84 L HA 0.410 4.750 4.340 -0.001 0.000 0.278 84 L C -0.417 176.251 176.870 -0.337 0.000 1.092 84 L CA 0.099 54.794 54.840 -0.242 0.000 0.810 84 L CB 0.999 43.015 42.059 -0.071 0.000 1.153 84 L HN 0.714 nan 8.230 nan 0.000 0.439 85 D N 4.122 124.179 120.400 -0.571 0.000 2.393 85 D HA 0.340 4.980 4.640 -0.001 0.000 0.232 85 D C 0.076 176.260 176.300 -0.193 0.000 1.192 85 D CA 0.091 53.821 54.000 -0.450 0.000 0.882 85 D CB 1.146 41.568 40.800 -0.630 0.000 1.038 85 D HN 0.682 nan 8.370 nan 0.000 0.499 86 A N 4.174 126.905 122.820 -0.148 0.000 2.577 86 A HA 0.247 4.566 4.320 -0.001 0.000 0.280 86 A C 0.778 178.045 177.584 -0.529 0.000 1.331 86 A CA -0.310 51.591 52.037 -0.227 0.000 0.935 86 A CB -0.173 18.743 19.000 -0.140 0.000 1.082 86 A HN 0.631 nan 8.150 nan 0.000 0.525 87 D N -0.499 119.717 120.400 -0.306 0.000 3.608 87 D HA -0.239 4.401 4.640 -0.001 0.000 0.152 87 D C 1.231 177.358 176.300 -0.289 0.000 0.971 87 D CA 2.844 56.672 54.000 -0.286 0.000 1.072 87 D CB -1.149 39.427 40.800 -0.372 0.000 0.507 87 D HN 0.659 nan 8.370 nan 0.000 0.520 88 T N -2.151 112.181 114.554 -0.371 0.000 3.105 88 T HA 0.481 4.830 4.350 -0.001 0.000 0.253 88 T C 1.259 175.769 174.700 -0.316 0.000 1.047 88 T CA 1.124 63.089 62.100 -0.224 0.000 0.944 88 T CB 0.485 69.267 68.868 -0.143 0.000 1.016 88 T HN 1.330 nan 8.240 nan 0.000 0.544 89 G N 1.180 109.618 108.800 -0.604 0.000 2.163 89 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.213 89 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.213 89 G C 0.312 174.876 174.900 -0.560 0.000 0.991 89 G CA -0.202 44.575 45.100 -0.538 0.000 0.653 89 G HN 0.582 nan 8.290 nan 0.000 0.518 90 Y N -1.980 117.975 120.300 -0.575 0.000 4.177 90 Y HA -0.005 4.545 4.550 -0.001 0.000 0.227 90 Y C 1.659 177.125 175.900 -0.723 0.000 1.154 90 Y CA 1.881 59.534 58.100 -0.744 0.000 1.887 90 Y CB -1.575 36.683 38.460 -0.337 0.000 1.594 90 Y HN 1.962 nan 8.280 nan 0.000 0.668 91 G N -0.953 107.470 108.800 -0.628 0.000 2.403 91 G HA2 0.270 4.230 3.960 -0.001 0.000 0.223 91 G HA3 0.270 4.230 3.960 -0.001 0.000 0.223 91 G C -0.517 174.330 174.900 -0.088 0.000 1.287 91 G CA -0.418 44.596 45.100 -0.143 0.000 0.982 91 G HN 0.546 nan 8.290 nan 0.000 0.471 92 N N -0.214 118.446 118.700 -0.065 0.000 2.514 92 N HA 0.520 5.260 4.740 -0.001 0.000 0.299 92 N C 1.590 177.011 175.510 -0.147 0.000 1.292 92 N CA 0.135 53.166 53.050 -0.032 0.000 0.963 92 N CB -0.339 38.171 38.487 0.037 0.000 1.124 92 N HN 0.946 nan 8.380 nan 0.000 0.580 93 F N -0.777 119.133 119.950 -0.067 0.000 2.161 93 F HA -0.074 4.452 4.527 -0.002 0.000 0.300 93 F C 1.764 177.499 175.800 -0.108 0.000 1.089 93 F CA 1.571 59.511 58.000 -0.099 0.000 1.282 93 F CB -0.990 37.961 39.000 -0.082 0.000 1.010 93 F HN 0.440 nan 8.300 nan 0.000 0.485 94 N N 0.876 118.584 118.700 -1.652 0.000 2.188 94 N HA -0.188 4.551 4.740 -0.001 0.000 0.184 94 N C 1.261 176.441 175.510 -0.549 0.000 1.018 94 N CA 1.835 54.209 53.050 -1.127 0.000 0.858 94 N CB -0.564 37.325 38.487 -0.996 0.000 0.989 94 N HN 0.572 nan 8.380 nan 0.000 0.426 95 N N -0.466 117.953 118.700 -0.468 0.000 2.216 95 N HA -0.009 4.731 4.740 -0.001 0.000 0.183 95 N C 1.609 176.844 175.510 -0.458 0.000 1.017 95 N CA 1.079 53.861 53.050 -0.447 0.000 0.861 95 N CB -0.137 38.128 38.487 -0.369 0.000 0.986 95 N HN 0.273 nan 8.380 nan 0.000 0.428 96 A N 2.011 124.626 122.820 -0.342 0.000 1.930 96 A HA -0.164 4.156 4.320 -0.001 0.000 0.217 96 A C 2.110 179.560 177.584 -0.224 0.000 1.175 96 A CA 1.281 53.163 52.037 -0.258 0.000 0.627 96 A CB -0.460 18.423 19.000 -0.195 0.000 0.815 96 A HN 0.392 nan 8.150 nan 0.000 0.443 97 R N -0.712 119.660 120.500 -0.214 0.000 2.090 97 R HA -0.001 4.338 4.340 -0.001 0.000 0.228 97 R C 2.266 178.444 176.300 -0.203 0.000 1.110 97 R CA 1.188 57.192 56.100 -0.161 0.000 0.973 97 R CB -0.508 29.741 30.300 -0.084 0.000 0.869 97 R HN 0.417 nan 8.270 nan 0.000 0.440 98 R N 0.770 121.109 120.500 -0.267 0.000 2.105 98 R HA -0.132 4.207 4.340 -0.001 0.000 0.239 98 R C 2.268 178.386 176.300 -0.302 0.000 1.135 98 R CA 1.421 57.362 56.100 -0.265 0.000 0.967 98 R CB -0.282 29.828 30.300 -0.317 0.000 0.861 98 R HN 0.304 nan 8.270 nan 0.000 0.442 99 L N 0.350 121.316 121.223 -0.428 0.000 2.046 99 L HA -0.117 4.222 4.340 -0.001 0.000 0.208 99 L C 2.027 178.819 176.870 -0.131 0.000 1.077 99 L CA 1.529 56.184 54.840 -0.309 0.000 0.747 99 L CB -0.441 41.464 42.059 -0.258 0.000 0.896 99 L HN -0.018 nan 8.230 nan 0.000 0.432 100 V N 0.042 119.854 119.914 -0.170 0.000 2.332 100 V HA -0.264 3.856 4.120 -0.001 0.000 0.248 100 V C 2.870 178.734 176.094 -0.383 0.000 1.055 100 V CA 1.736 63.878 62.300 -0.264 0.000 1.038 100 V CB -0.795 30.880 31.823 -0.246 0.000 0.651 100 V HN 0.440 nan 8.190 nan 0.000 0.450 101 R N 0.083 120.433 120.500 -0.249 0.000 2.075 101 R HA -0.065 4.275 4.340 -0.001 0.000 0.232 101 R C 2.283 178.506 176.300 -0.129 0.000 1.126 101 R CA 0.996 56.975 56.100 -0.202 0.000 0.963 101 R CB -0.532 29.691 30.300 -0.127 0.000 0.858 101 R HN 0.396 nan 8.270 nan 0.000 0.435 102 K N 0.843 121.213 120.400 -0.051 0.000 2.097 102 K HA -0.033 4.286 4.320 -0.001 0.000 0.206 102 K C 2.233 178.843 176.600 0.017 0.000 1.049 102 K CA 0.906 57.213 56.287 0.032 0.000 0.933 102 K CB -0.445 32.167 32.500 0.188 0.000 0.717 102 K HN 0.216 nan 8.250 nan 0.000 0.442 103 L N 0.819 122.046 121.223 0.008 0.000 2.056 103 L HA -0.155 4.184 4.340 -0.001 0.000 0.207 103 L C 2.319 179.215 176.870 0.043 0.000 1.078 103 L CA 1.187 56.069 54.840 0.070 0.000 0.749 103 L CB -0.428 41.745 42.059 0.189 0.000 0.901 103 L HN 0.240 nan 8.230 nan 0.000 0.433 104 E N 0.327 120.444 120.200 -0.139 0.000 2.049 104 E HA -0.255 4.095 4.350 -0.001 0.000 0.198 104 E C 1.720 178.306 176.600 -0.023 0.000 1.007 104 E CA 1.630 57.961 56.400 -0.115 0.000 0.809 104 E CB -0.160 29.381 29.700 -0.265 0.000 0.749 104 E HN 0.485 nan 8.360 nan 0.000 0.450 105 D N 0.065 120.439 120.400 -0.044 0.000 2.263 105 D HA -0.116 4.523 4.640 -0.001 0.000 0.208 105 D C 1.742 178.035 176.300 -0.013 0.000 0.971 105 D CA 0.814 54.799 54.000 -0.025 0.000 0.867 105 D CB -0.076 40.706 40.800 -0.030 0.000 0.929 105 D HN -0.065 nan 8.370 nan 0.000 0.492 106 R N -0.700 119.801 120.500 0.001 0.000 2.310 106 R HA 0.222 4.561 4.340 -0.001 0.000 0.202 106 R C 1.387 177.695 176.300 0.013 0.000 0.933 106 R CA 0.611 56.708 56.100 -0.005 0.000 1.054 106 R CB 0.035 30.337 30.300 0.002 0.000 0.985 106 R HN 0.202 nan 8.270 nan 0.000 0.489 107 G N -0.839 107.986 108.800 0.041 0.000 2.175 107 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.244 107 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.244 107 G C 0.096 175.050 174.900 0.091 0.000 0.982 107 G CA 0.106 45.240 45.100 0.057 0.000 0.641 107 G HN 0.146 nan 8.290 nan 0.000 0.527 108 V N 0.876 120.863 119.914 0.121 0.000 2.872 108 V HA 0.418 4.537 4.120 -0.001 0.000 0.307 108 V C 1.746 177.962 176.094 0.205 0.000 1.072 108 V CA 1.188 63.574 62.300 0.143 0.000 1.148 108 V CB 1.353 33.281 31.823 0.174 0.000 0.954 108 V HN 0.937 nan 8.190 nan 0.000 0.490 109 A N 2.833 125.683 122.820 0.050 0.000 2.044 109 A HA 0.618 4.937 4.320 -0.001 0.000 0.213 109 A C 0.964 178.194 177.584 -0.591 0.000 1.169 109 A CA 0.896 52.880 52.037 -0.087 0.000 0.724 109 A CB 0.047 19.010 19.000 -0.062 0.000 0.840 109 A HN 1.212 nan 8.150 nan 0.000 0.463 110 G N -2.573 105.840 108.800 -0.645 0.000 2.559 110 G HA2 0.642 4.602 3.960 -0.001 0.000 0.291 110 G HA3 0.642 4.602 3.960 -0.001 0.000 0.291 110 G C -1.412 173.244 174.900 -0.407 0.000 1.424 110 G CA 0.104 44.603 45.100 -1.003 0.000 0.786 110 G HN 1.051 nan 8.290 nan 0.000 0.485 111 A N -1.255 121.415 122.820 -0.250 0.000 2.449 111 A HA 0.684 5.004 4.320 -0.001 0.000 0.302 111 A C -0.876 176.695 177.584 -0.021 0.000 1.048 111 A CA -0.396 51.626 52.037 -0.025 0.000 0.708 111 A CB 1.524 20.601 19.000 0.129 0.000 1.274 111 A HN 1.864 nan 8.150 nan 0.000 0.410 112 C N 3.668 122.968 119.300 -0.000 0.000 2.281 112 C HA 0.773 5.232 4.460 -0.001 0.000 0.323 112 C C -0.730 174.269 174.990 0.015 0.000 1.270 112 C CA -0.501 58.545 59.018 0.046 0.000 1.559 112 C CB -1.448 26.398 27.740 0.177 0.000 2.239 112 C HN 0.687 nan 8.230 nan 0.000 0.488 113 L N 6.677 127.920 121.223 0.033 0.000 2.346 113 L HA 0.614 4.954 4.340 -0.001 0.000 0.276 113 L C 0.019 176.998 176.870 0.181 0.000 1.006 113 L CA -0.307 54.576 54.840 0.072 0.000 0.817 113 L CB 1.619 43.715 42.059 0.062 0.000 1.272 113 L HN 0.690 nan 8.230 nan 0.000 0.421 114 E N 0.286 120.506 120.200 0.034 0.000 2.222 114 E HA 0.298 4.647 4.350 -0.001 0.000 0.267 114 E C -1.232 174.947 176.600 -0.701 0.000 0.963 114 E CA -0.881 55.397 56.400 -0.203 0.000 0.837 114 E CB 1.623 31.247 29.700 -0.127 0.000 1.183 114 E HN 0.587 nan 8.360 nan 0.000 0.403 115 D N 1.664 121.436 120.400 -1.048 0.000 3.134 115 D HA 0.139 4.778 4.640 -0.001 0.000 0.248 115 D C -0.479 175.509 176.300 -0.520 0.000 1.273 115 D CA -0.356 52.854 54.000 -1.317 0.000 0.904 115 D CB -0.019 40.064 40.800 -1.194 0.000 1.089 115 D HN 0.201 nan 8.370 nan 0.000 0.478 116 K N -0.002 120.208 120.400 -0.317 0.000 2.211 116 K HA 0.497 4.816 4.320 -0.001 0.000 0.237 116 K C 0.134 176.715 176.600 -0.032 0.000 1.002 116 K CA -1.121 55.092 56.287 -0.123 0.000 0.885 116 K CB 1.845 34.312 32.500 -0.055 0.000 1.136 116 K HN 0.061 nan 8.250 nan 0.000 0.448 117 L N 1.539 122.776 121.223 0.022 0.000 2.426 117 L HA 0.287 4.626 4.340 -0.001 0.000 0.271 117 L C -0.366 176.595 176.870 0.152 0.000 1.169 117 L CA -0.115 54.768 54.840 0.072 0.000 0.836 117 L CB -0.025 42.062 42.059 0.046 0.000 1.112 117 L HN 0.457 nan 8.230 nan 0.000 0.465 118 F N 4.288 124.242 119.950 0.005 0.000 2.557 118 F HA 0.507 5.034 4.527 -0.001 0.000 0.316 118 F C -1.647 174.169 175.800 0.027 0.000 1.141 118 F CA -1.264 56.745 58.000 0.015 0.000 0.922 118 F CB 1.174 40.180 39.000 0.010 0.000 1.194 118 F HN 0.353 nan 8.300 nan 0.000 0.443 119 P HA 0.210 nan 4.420 nan 0.000 0.200 119 P C -0.838 176.333 177.300 -0.215 0.000 1.198 119 P CA 0.589 63.247 63.100 -0.737 0.000 0.892 119 P CB 0.693 31.965 31.700 -0.712 0.000 0.724 131 P HA 0.212 nan 4.420 nan 0.000 0.269 131 P C -0.030 177.352 177.300 0.137 0.000 1.209 131 P CA 0.007 63.267 63.100 0.268 0.000 0.776 131 P CB 1.249 33.054 31.700 0.175 0.000 0.876 132 L N 0.817 122.062 121.223 0.037 0.000 2.242 132 L HA 0.746 5.086 4.340 -0.001 0.000 0.261 132 L C 0.667 177.503 176.870 -0.055 0.000 1.052 132 L CA -1.539 53.271 54.840 -0.051 0.000 0.972 132 L CB 0.626 42.588 42.059 -0.161 0.000 1.562 132 L HN 0.298 nan 8.230 nan 0.000 0.509 133 A N -0.152 122.618 122.820 -0.082 0.000 2.322 133 A HA 0.255 4.575 4.320 -0.001 0.000 0.269 133 A C -0.639 176.938 177.584 -0.012 0.000 1.094 133 A CA -0.213 51.810 52.037 -0.025 0.000 0.807 133 A CB 0.312 19.306 19.000 -0.009 0.000 1.047 133 A HN 0.707 nan 8.150 nan 0.000 0.487 134 D N 0.724 121.145 120.400 0.035 0.000 2.472 134 D HA 0.054 4.693 4.640 -0.001 0.000 0.237 134 D C 1.155 177.518 176.300 0.105 0.000 1.141 134 D CA 0.288 54.313 54.000 0.040 0.000 0.875 134 D CB 0.250 41.081 40.800 0.052 0.000 1.192 134 D HN 0.369 nan 8.370 nan 0.000 0.450 135 I N 2.217 122.832 120.570 0.075 0.000 2.179 135 I HA -0.238 3.931 4.170 -0.001 0.000 0.242 135 I C 2.017 178.257 176.117 0.205 0.000 1.088 135 I CA 1.159 62.553 61.300 0.156 0.000 1.357 135 I CB -0.292 37.712 38.000 0.007 0.000 1.051 135 I HN 0.575 nan 8.210 nan 0.000 0.409 136 E N 0.499 120.763 120.200 0.107 0.000 2.110 136 E HA -0.268 4.081 4.350 -0.001 0.000 0.193 136 E C 2.076 178.731 176.600 0.092 0.000 0.988 136 E CA 1.238 57.688 56.400 0.082 0.000 0.804 136 E CB -0.038 29.685 29.700 0.038 0.000 0.745 136 E HN 0.463 nan 8.360 nan 0.000 0.458 137 E N 0.003 120.272 120.200 0.114 0.000 2.028 137 E HA -0.204 4.145 4.350 -0.001 0.000 0.191 137 E C 1.722 178.414 176.600 0.152 0.000 0.988 137 E CA 0.853 57.323 56.400 0.116 0.000 0.799 137 E CB -0.143 29.634 29.700 0.129 0.000 0.755 137 E HN 0.232 nan 8.360 nan 0.000 0.447 138 F N 0.765 120.748 119.950 0.055 0.000 2.407 138 F HA 0.091 4.617 4.527 -0.000 0.000 0.299 138 F C 1.908 177.725 175.800 0.028 0.000 1.097 138 F CA 0.995 58.996 58.000 0.001 0.000 1.422 138 F CB -0.140 38.828 39.000 -0.055 0.000 1.067 138 F HN 0.135 nan 8.300 nan 0.000 0.539 139 A N 0.054 122.975 122.820 0.169 0.000 1.874 139 A HA -0.048 4.271 4.320 -0.001 0.000 0.214 139 A C 2.199 179.765 177.584 -0.029 0.000 1.189 139 A CA 1.183 53.295 52.037 0.125 0.000 0.615 139 A CB -1.010 18.096 19.000 0.178 0.000 0.830 139 A HN 0.362 nan 8.150 nan 0.000 0.443 140 L N -0.454 120.753 121.223 -0.027 0.000 2.187 140 L HA -0.223 4.116 4.340 -0.001 0.000 0.213 140 L C 2.557 179.364 176.870 -0.105 0.000 1.100 140 L CA 1.875 56.669 54.840 -0.078 0.000 0.765 140 L CB -0.326 41.676 42.059 -0.096 0.000 0.904 140 L HN 0.478 nan 8.230 nan 0.000 0.437 141 K N 0.536 120.851 120.400 -0.143 0.000 2.025 141 K HA -0.157 4.162 4.320 -0.001 0.000 0.207 141 K C 2.069 178.519 176.600 -0.250 0.000 1.049 141 K CA 1.186 57.365 56.287 -0.179 0.000 0.933 141 K CB 0.068 32.375 32.500 -0.322 0.000 0.714 141 K HN 0.091 nan 8.250 nan 0.000 0.438 142 I N 1.413 121.753 120.570 -0.383 0.000 2.179 142 I HA -0.260 3.909 4.170 -0.001 0.000 0.242 142 I C 2.372 178.414 176.117 -0.125 0.000 1.088 142 I CA 1.470 62.599 61.300 -0.285 0.000 1.357 142 I CB -0.887 36.955 38.000 -0.263 0.000 1.051 142 I HN 0.279 nan 8.210 nan 0.000 0.409 143 K N 1.264 121.608 120.400 -0.094 0.000 2.057 143 K HA -0.127 4.193 4.320 -0.001 0.000 0.207 143 K C 2.245 178.820 176.600 -0.041 0.000 1.049 143 K CA 1.527 57.784 56.287 -0.050 0.000 0.931 143 K CB -0.108 32.364 32.500 -0.046 0.000 0.714 143 K HN 0.265 nan 8.250 nan 0.000 0.440 144 A N 0.484 123.280 122.820 -0.040 0.000 1.883 144 A HA -0.205 4.114 4.320 -0.001 0.000 0.217 144 A C 2.433 180.023 177.584 0.011 0.000 1.186 144 A CA 1.800 53.847 52.037 0.017 0.000 0.624 144 A CB -1.158 17.928 19.000 0.144 0.000 0.822 144 A HN 0.558 nan 8.150 nan 0.000 0.444 145 C N -0.686 118.602 119.300 -0.020 0.000 2.413 145 C HA -0.075 4.385 4.460 -0.001 0.000 0.277 145 C C 2.730 177.717 174.990 -0.005 0.000 1.228 145 C CA 1.291 60.294 59.018 -0.025 0.000 1.731 145 C CB -0.807 26.914 27.740 -0.032 0.000 2.042 145 C HN 0.499 nan 8.230 nan 0.000 0.468 146 K N 0.826 121.226 120.400 0.001 0.000 2.152 146 K HA -0.115 4.205 4.320 -0.001 0.000 0.206 146 K C 1.323 177.927 176.600 0.007 0.000 1.048 146 K CA 1.445 57.743 56.287 0.018 0.000 0.933 146 K CB -0.665 31.843 32.500 0.013 0.000 0.721 146 K HN 0.547 nan 8.250 nan 0.000 0.447 147 D N -0.667 119.731 120.400 -0.004 0.000 2.323 147 D HA 0.016 4.655 4.640 -0.001 0.000 0.209 147 D C 1.322 177.615 176.300 -0.011 0.000 0.973 147 D CA 0.504 54.500 54.000 -0.007 0.000 0.874 147 D CB 0.311 41.105 40.800 -0.011 0.000 0.930 147 D HN 0.004 nan 8.370 nan 0.000 0.521 148 S N 0.216 115.904 115.700 -0.020 0.000 2.486 148 S HA 0.029 4.498 4.470 -0.001 0.000 0.220 148 S C 0.832 175.390 174.600 -0.069 0.000 1.011 148 S CA -0.172 58.005 58.200 -0.040 0.000 0.921 148 S CB 0.333 63.504 63.200 -0.048 0.000 0.785 148 S HN 0.279 nan 8.310 nan 0.000 0.517 149 Q N 1.577 121.337 119.800 -0.066 0.000 2.315 149 Q HA 0.049 4.388 4.340 -0.001 0.000 0.289 149 Q C 1.116 177.080 176.000 -0.061 0.000 1.044 149 Q CA 0.685 56.433 55.803 -0.091 0.000 0.920 149 Q CB 0.325 29.057 28.738 -0.010 0.000 1.214 149 Q HN 0.446 nan 8.270 nan 0.000 0.392 150 T N -2.759 111.747 114.554 -0.079 0.000 3.022 150 T HA 0.029 4.378 4.350 -0.001 0.000 0.250 150 T C 0.068 174.758 174.700 -0.016 0.000 1.060 150 T CA -0.164 61.910 62.100 -0.044 0.000 1.013 150 T CB 0.425 69.262 68.868 -0.052 0.000 0.982 150 T HN 0.420 nan 8.240 nan 0.000 0.508 151 D N 2.150 122.547 120.400 -0.004 0.000 2.414 151 D HA 0.359 4.999 4.640 -0.001 0.000 0.232 151 D C -2.094 174.253 176.300 0.080 0.000 1.070 151 D CA -2.505 51.522 54.000 0.046 0.000 0.839 151 D CB 2.277 43.126 40.800 0.081 0.000 1.079 151 D HN -0.070 nan 8.370 nan 0.000 0.521 152 P HA -0.052 nan 4.420 nan 0.000 0.221 152 P C 0.310 177.659 177.300 0.082 0.000 1.145 152 P CA 0.783 63.920 63.100 0.062 0.000 0.795 152 P CB 0.437 32.162 31.700 0.041 0.000 0.775 153 D N -2.092 118.363 120.400 0.092 0.000 2.339 153 D HA 0.045 4.685 4.640 -0.001 0.000 0.217 153 D C 0.305 176.670 176.300 0.108 0.000 1.050 153 D CA -0.127 53.922 54.000 0.082 0.000 0.856 153 D CB -0.480 40.355 40.800 0.059 0.000 0.922 153 D HN 0.154 nan 8.370 nan 0.000 0.518 154 F N 1.603 121.557 119.950 0.007 0.000 2.529 154 F HA 0.064 4.590 4.527 -0.000 0.000 0.365 154 F C 0.214 176.018 175.800 0.006 0.000 1.102 154 F CA -0.635 57.369 58.000 0.006 0.000 1.271 154 F CB 0.442 39.442 39.000 -0.000 0.000 1.120 154 F HN -0.103 nan 8.300 nan 0.000 0.579 155 C N 7.080 126.056 119.300 -0.540 0.000 2.358 155 C HA 0.557 5.016 4.460 -0.001 0.000 0.342 155 C C -0.269 174.541 174.990 -0.300 0.000 1.234 155 C CA -1.012 57.825 59.018 -0.301 0.000 1.969 155 C CB 0.544 28.143 27.740 -0.235 0.000 2.346 155 C HN 0.446 nan 8.230 nan 0.000 0.525 156 I N 3.589 124.114 120.570 -0.075 0.000 2.382 156 I HA 0.313 4.483 4.170 -0.001 0.000 0.285 156 I C -0.271 175.831 176.117 -0.025 0.000 1.007 156 I CA -0.211 61.076 61.300 -0.021 0.000 1.142 156 I CB 1.275 39.291 38.000 0.027 0.000 1.289 156 I HN 0.346 nan 8.210 nan 0.000 0.453 157 V N 5.972 125.871 119.914 -0.025 0.000 2.347 157 V HA 0.536 4.656 4.120 -0.001 0.000 0.280 157 V C 0.636 176.737 176.094 0.013 0.000 1.021 157 V CA -0.718 61.580 62.300 -0.004 0.000 0.847 157 V CB 1.564 33.385 31.823 -0.004 0.000 0.990 157 V HN 0.822 nan 8.190 nan 0.000 0.444 158 A N 5.691 128.528 122.820 0.027 0.000 2.309 158 A HA 0.622 4.942 4.320 -0.001 0.000 0.290 158 A C 0.194 177.806 177.584 0.047 0.000 1.206 158 A CA -0.378 51.691 52.037 0.053 0.000 0.850 158 A CB 0.128 19.173 19.000 0.076 0.000 1.118 158 A HN 0.846 nan 8.150 nan 0.000 0.523 159 R N 2.911 123.429 120.500 0.031 0.000 2.255 159 R HA 0.497 4.837 4.340 -0.001 0.000 0.326 159 R C -1.338 174.930 176.300 -0.054 0.000 0.986 159 R CA -0.348 55.739 56.100 -0.021 0.000 0.847 159 R CB 0.884 31.176 30.300 -0.013 0.000 1.111 159 R HN 0.470 nan 8.270 nan 0.000 0.452 160 V N 4.968 124.866 119.914 -0.026 0.000 2.385 160 V HA 0.142 4.262 4.120 -0.001 0.000 0.269 160 V C 0.513 176.588 176.094 -0.031 0.000 1.043 160 V CA -0.271 62.023 62.300 -0.011 0.000 0.906 160 V CB 1.407 33.211 31.823 -0.030 0.000 0.995 160 V HN 0.843 nan 8.190 nan 0.000 0.467 161 E N 3.056 123.220 120.200 -0.060 0.000 2.394 161 E HA 0.224 4.574 4.350 -0.001 0.000 0.191 161 E C 1.634 178.232 176.600 -0.004 0.000 1.044 161 E CA 0.301 56.692 56.400 -0.015 0.000 0.939 161 E CB 0.926 30.602 29.700 -0.040 0.000 1.089 161 E HN 0.819 nan 8.360 nan 0.000 0.456 162 A N 0.477 123.257 122.820 -0.067 0.000 1.845 162 A HA -0.170 4.149 4.320 -0.001 0.000 0.215 162 A C 1.772 179.386 177.584 0.050 0.000 1.195 162 A CA 1.118 53.088 52.037 -0.112 0.000 0.616 162 A CB -0.656 18.175 19.000 -0.280 0.000 0.832 162 A HN 0.178 nan 8.150 nan 0.000 0.443 163 F N 0.343 120.333 119.950 0.066 0.000 2.095 163 F HA -0.187 4.339 4.527 -0.001 0.000 0.298 163 F C 2.284 178.118 175.800 0.058 0.000 1.104 163 F CA 1.206 59.246 58.000 0.067 0.000 1.232 163 F CB -0.432 38.574 39.000 0.010 0.000 0.987 163 F HN 0.112 nan 8.300 nan 0.000 0.475 164 I N 0.092 120.796 120.570 0.224 0.000 2.208 164 I HA -0.287 3.882 4.170 -0.001 0.000 0.245 164 I C 2.465 178.659 176.117 0.128 0.000 1.097 164 I CA 1.633 63.003 61.300 0.115 0.000 1.363 164 I CB -1.862 36.174 38.000 0.060 0.000 1.051 164 I HN 0.094 nan 8.210 nan 0.000 0.413 165 A N -0.179 122.750 122.820 0.180 0.000 2.235 165 A HA 0.284 4.603 4.320 -0.001 0.000 0.208 165 A C 1.936 179.641 177.584 0.201 0.000 1.172 165 A CA 1.043 53.214 52.037 0.224 0.000 0.786 165 A CB -0.623 18.575 19.000 0.330 0.000 0.804 165 A HN 0.613 nan 8.150 nan 0.000 0.479 166 G N -2.927 105.974 108.800 0.168 0.000 2.176 166 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.232 166 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.232 166 G C 0.019 174.904 174.900 -0.026 0.000 0.986 166 G CA 0.028 45.148 45.100 0.034 0.000 0.643 166 G HN 0.414 nan 8.290 nan 0.000 0.522 167 W N 0.563 121.848 121.300 -0.025 0.000 1.966 167 W HA 0.616 5.276 4.660 -0.000 0.000 0.367 167 W C 1.215 177.671 176.519 -0.105 0.000 1.451 167 W CA 0.631 57.935 57.345 -0.068 0.000 1.538 167 W CB 0.065 29.461 29.460 -0.106 0.000 1.251 167 W HN 0.398 nan 8.180 nan 0.000 0.671 168 G N -0.353 108.527 108.800 0.133 0.000 2.557 168 G HA2 0.320 4.279 3.960 -0.001 0.000 0.302 168 G HA3 0.320 4.279 3.960 -0.001 0.000 0.302 168 G C 0.079 174.865 174.900 -0.190 0.000 1.311 168 G CA -0.703 44.413 45.100 0.026 0.000 1.030 168 G HN 0.542 nan 8.290 nan 0.000 0.509 169 L N 0.008 121.215 121.223 -0.026 0.000 2.043 169 L HA -0.120 4.219 4.340 -0.001 0.000 0.212 169 L C 2.515 179.377 176.870 -0.014 0.000 1.075 169 L CA 3.056 57.909 54.840 0.022 0.000 0.752 169 L CB -0.851 41.353 42.059 0.241 0.000 0.891 169 L HN 0.773 nan 8.230 nan 0.000 0.432 170 D N -1.864 118.546 120.400 0.017 0.000 2.116 170 D HA -0.251 4.389 4.640 -0.001 0.000 0.193 170 D C 1.859 178.151 176.300 -0.014 0.000 0.998 170 D CA 1.341 55.356 54.000 0.024 0.000 0.836 170 D CB -0.433 40.395 40.800 0.047 0.000 0.951 170 D HN 0.303 nan 8.370 nan 0.000 0.449 171 E N 0.499 120.672 120.200 -0.045 0.000 2.047 171 E HA -0.114 4.236 4.350 -0.001 0.000 0.191 171 E C 2.308 178.799 176.600 -0.183 0.000 0.987 171 E CA 1.103 57.429 56.400 -0.124 0.000 0.799 171 E CB -0.635 28.990 29.700 -0.124 0.000 0.752 171 E HN 0.367 nan 8.360 nan 0.000 0.449 172 A N 1.295 123.960 122.820 -0.257 0.000 1.849 172 A HA -0.233 4.087 4.320 -0.001 0.000 0.217 172 A C 2.343 179.957 177.584 0.049 0.000 1.202 172 A CA 1.820 53.722 52.037 -0.225 0.000 0.629 172 A CB -1.051 17.674 19.000 -0.459 0.000 0.834 172 A HN 0.272 nan 8.150 nan 0.000 0.447 173 L N -0.172 121.171 121.223 0.200 0.000 1.971 173 L HA -0.230 4.110 4.340 -0.001 0.000 0.215 173 L C 2.492 179.450 176.870 0.145 0.000 1.072 173 L CA 2.647 57.665 54.840 0.297 0.000 0.758 173 L CB -0.534 41.633 42.059 0.180 0.000 0.889 173 L HN 0.481 nan 8.230 nan 0.000 0.433 174 K N -1.144 119.270 120.400 0.024 0.000 2.089 174 K HA -0.239 4.080 4.320 -0.001 0.000 0.210 174 K C 2.273 178.781 176.600 -0.154 0.000 1.048 174 K CA 1.562 57.820 56.287 -0.049 0.000 0.926 174 K CB -0.029 32.425 32.500 -0.077 0.000 0.714 174 K HN 0.265 nan 8.250 nan 0.000 0.448 175 R N -0.262 120.100 120.500 -0.231 0.000 2.062 175 R HA -0.084 4.255 4.340 -0.001 0.000 0.231 175 R C 2.385 178.279 176.300 -0.677 0.000 1.136 175 R CA 1.272 57.030 56.100 -0.570 0.000 0.948 175 R CB -0.850 29.259 30.300 -0.318 0.000 0.845 175 R HN 0.259 nan 8.270 nan 0.000 0.430 176 A N 1.739 124.487 122.820 -0.120 0.000 1.917 176 A HA -0.223 4.096 4.320 -0.001 0.000 0.219 176 A C 2.073 179.838 177.584 0.301 0.000 1.182 176 A CA 1.770 53.885 52.037 0.131 0.000 0.633 176 A CB -0.442 18.689 19.000 0.218 0.000 0.819 176 A HN 0.423 nan 8.150 nan 0.000 0.448 177 E N -0.452 119.919 120.200 0.285 0.000 2.072 177 E HA -0.061 4.289 4.350 -0.001 0.000 0.191 177 E C 2.348 178.982 176.600 0.057 0.000 0.985 177 E CA 0.823 57.348 56.400 0.209 0.000 0.801 177 E CB -0.303 29.458 29.700 0.102 0.000 0.750 177 E HN 0.625 nan 8.360 nan 0.000 0.452 178 A N 0.928 123.683 122.820 -0.109 0.000 1.933 178 A HA -0.196 4.123 4.320 -0.001 0.000 0.218 178 A C 1.810 179.423 177.584 0.048 0.000 1.175 178 A CA 1.338 53.309 52.037 -0.110 0.000 0.628 178 A CB -0.648 18.204 19.000 -0.246 0.000 0.814 178 A HN 0.222 nan 8.150 nan 0.000 0.444 179 Y N -0.545 119.837 120.300 0.136 0.000 2.184 179 Y HA -0.077 4.472 4.550 -0.001 0.000 0.290 179 Y C 2.453 178.422 175.900 0.115 0.000 1.129 179 Y CA 1.255 59.426 58.100 0.118 0.000 1.144 179 Y CB -1.044 37.509 38.460 0.156 0.000 0.995 179 Y HN 0.334 nan 8.280 nan 0.000 0.513 180 R N 1.235 121.933 120.500 0.331 0.000 2.105 180 R HA -0.168 4.171 4.340 -0.001 0.000 0.239 180 R C 1.504 177.903 176.300 0.165 0.000 1.135 180 R CA 1.892 58.158 56.100 0.277 0.000 0.967 180 R CB -0.850 29.691 30.300 0.402 0.000 0.861 180 R HN 0.283 nan 8.270 nan 0.000 0.442 181 N N -0.265 118.514 118.700 0.131 0.000 2.381 181 N HA -0.012 4.727 4.740 -0.001 0.000 0.182 181 N C 1.079 176.629 175.510 0.067 0.000 1.025 181 N CA 1.295 54.389 53.050 0.073 0.000 0.888 181 N CB -0.106 38.407 38.487 0.043 0.000 0.965 181 N HN 0.393 nan 8.380 nan 0.000 0.438 182 A N -0.798 122.079 122.820 0.095 0.000 2.169 182 A HA 0.419 4.738 4.320 -0.001 0.000 0.212 182 A C 1.543 179.154 177.584 0.045 0.000 1.153 182 A CA 1.004 53.078 52.037 0.063 0.000 0.756 182 A CB -0.138 18.907 19.000 0.076 0.000 0.813 182 A HN 0.314 nan 8.150 nan 0.000 0.471 183 G N -2.423 106.416 108.800 0.065 0.000 2.227 183 G HA2 0.216 4.176 3.960 -0.001 0.000 0.168 183 G HA3 0.216 4.176 3.960 -0.001 0.000 0.168 183 G C 0.426 175.364 174.900 0.063 0.000 1.006 183 G CA -0.016 45.116 45.100 0.053 0.000 0.684 183 G HN 1.454 nan 8.290 nan 0.000 0.489 184 A N 0.625 123.496 122.820 0.084 0.000 2.565 184 A HA 0.414 4.733 4.320 -0.001 0.000 0.237 184 A C 1.162 178.798 177.584 0.087 0.000 1.053 184 A CA 1.181 53.267 52.037 0.081 0.000 0.755 184 A CB 0.190 19.267 19.000 0.128 0.000 0.980 184 A HN 0.285 nan 8.150 nan 0.000 0.506 185 D N 0.622 121.056 120.400 0.056 0.000 2.323 185 D HA 0.305 4.945 4.640 -0.001 0.000 0.209 185 D C 0.628 176.963 176.300 0.059 0.000 0.973 185 D CA 1.612 55.642 54.000 0.049 0.000 0.874 185 D CB 0.281 41.088 40.800 0.013 0.000 0.930 185 D HN 0.762 nan 8.370 nan 0.000 0.521 186 A N 0.206 123.061 122.820 0.059 0.000 2.586 186 A HA 0.514 4.833 4.320 -0.001 0.000 0.291 186 A C -1.796 175.807 177.584 0.031 0.000 1.062 186 A CA -0.617 51.450 52.037 0.050 0.000 0.666 186 A CB 1.302 20.300 19.000 -0.002 0.000 1.281 186 A HN -0.060 nan 8.150 nan 0.000 0.421 187 I N 1.060 121.612 120.570 -0.030 0.000 2.436 187 I HA 0.412 4.582 4.170 -0.001 0.000 0.289 187 I C -0.650 175.357 176.117 -0.183 0.000 1.010 187 I CA -0.385 60.851 61.300 -0.107 0.000 1.098 187 I CB 1.364 39.199 38.000 -0.275 0.000 1.266 187 I HN 0.647 nan 8.210 nan 0.000 0.434 188 L N 6.939 128.068 121.223 -0.156 0.000 2.262 188 L HA 0.429 4.769 4.340 -0.001 0.000 0.288 188 L C -0.582 176.159 176.870 -0.216 0.000 1.035 188 L CA -0.598 54.126 54.840 -0.194 0.000 0.820 188 L CB 1.048 43.012 42.059 -0.158 0.000 1.204 188 L HN 0.520 nan 8.230 nan 0.000 0.424 189 M N 5.443 124.868 119.600 -0.291 0.000 2.129 189 M HA 0.332 4.812 4.480 -0.001 0.000 0.348 189 M C -0.985 175.262 176.300 -0.088 0.000 1.116 189 M CA -0.017 55.095 55.300 -0.313 0.000 1.022 189 M CB 0.548 32.749 32.600 -0.665 0.000 1.599 189 M HN 0.503 nan 8.290 nan 0.000 0.449 190 H N 1.543 120.551 119.070 -0.104 0.000 2.710 190 H HA 0.808 5.363 4.556 -0.001 0.000 0.361 190 H C -1.411 173.920 175.328 0.005 0.000 1.175 190 H CA -0.810 55.218 56.048 -0.033 0.000 1.206 190 H CB 1.585 31.336 29.762 -0.018 0.000 1.750 190 H HN 0.648 nan 8.280 nan 0.000 0.553 191 S N 1.278 116.882 115.700 -0.159 0.000 2.543 191 S HA 0.168 4.638 4.470 -0.001 0.000 0.273 191 S C -0.349 174.070 174.600 -0.301 0.000 1.152 191 S CA -0.796 57.276 58.200 -0.214 0.000 0.910 191 S CB 1.605 64.683 63.200 -0.202 0.000 1.105 191 S HN 0.783 nan 8.310 nan 0.000 0.465 192 K N 1.819 122.086 120.400 -0.222 0.000 2.444 192 K HA 0.172 4.492 4.320 -0.001 0.000 0.193 192 K C 0.294 176.894 176.600 0.000 0.000 1.024 192 K CA 0.122 56.335 56.287 -0.123 0.000 1.077 192 K CB 0.142 32.593 32.500 -0.082 0.000 0.833 192 K HN 0.456 nan 8.250 nan 0.000 0.517 193 K N 0.200 120.602 120.400 0.002 0.000 2.336 193 K HA 0.045 4.365 4.320 -0.001 0.000 0.262 193 K C 0.873 177.533 176.600 0.099 0.000 0.992 193 K CA -0.123 56.179 56.287 0.024 0.000 0.927 193 K CB 0.722 33.202 32.500 -0.034 0.000 0.956 193 K HN -0.008 nan 8.250 nan 0.000 0.495 194 A N 1.846 124.713 122.820 0.079 0.000 2.235 194 A HA -0.053 4.267 4.320 -0.001 0.000 0.208 194 A C 0.184 177.834 177.584 0.109 0.000 1.172 194 A CA 0.801 52.901 52.037 0.105 0.000 0.786 194 A CB -0.447 18.590 19.000 0.062 0.000 0.804 194 A HN 0.819 nan 8.150 nan 0.000 0.479 195 D N -1.919 118.515 120.400 0.057 0.000 2.559 195 D HA 0.244 4.884 4.640 -0.001 0.000 0.250 195 D C -3.048 173.109 176.300 -0.239 0.000 1.135 195 D CA -1.397 52.597 54.000 -0.010 0.000 0.955 195 D CB 1.388 42.173 40.800 -0.026 0.000 1.442 195 D HN -0.070 nan 8.370 nan 0.000 0.471 196 P HA -0.006 nan 4.420 nan 0.000 0.259 196 P C 1.087 178.170 177.300 -0.360 0.000 1.480 196 P CA 0.100 62.823 63.100 -0.628 0.000 0.842 196 P CB -0.093 31.295 31.700 -0.520 0.000 1.513 197 S N 0.023 115.571 115.700 -0.253 0.000 2.348 197 S HA -0.185 4.284 4.470 -0.001 0.000 0.221 197 S C 1.589 176.048 174.600 -0.235 0.000 1.033 197 S CA 1.207 59.303 58.200 -0.173 0.000 1.010 197 S CB -1.138 61.996 63.200 -0.110 0.000 0.891 197 S HN 0.096 nan 8.310 nan 0.000 0.442 198 D N 1.522 121.676 120.400 -0.409 0.000 2.182 198 D HA -0.037 4.603 4.640 -0.001 0.000 0.201 198 D C 1.844 177.812 176.300 -0.554 0.000 0.986 198 D CA 1.048 54.563 54.000 -0.809 0.000 0.847 198 D CB -0.318 39.580 40.800 -1.504 0.000 0.942 198 D HN 0.405 nan 8.370 nan 0.000 0.467 199 I N 1.182 121.534 120.570 -0.363 0.000 2.286 199 I HA -0.164 4.005 4.170 -0.001 0.000 0.245 199 I C 2.240 178.358 176.117 0.002 0.000 1.104 199 I CA 1.046 62.257 61.300 -0.150 0.000 1.397 199 I CB -0.137 37.732 38.000 -0.218 0.000 1.072 199 I HN -0.100 nan 8.210 nan 0.000 0.417 200 E N 0.443 120.611 120.200 -0.054 0.000 2.106 200 E HA -0.136 4.213 4.350 -0.001 0.000 0.192 200 E C 2.315 178.952 176.600 0.062 0.000 0.984 200 E CA 1.141 57.553 56.400 0.020 0.000 0.806 200 E CB -0.265 29.447 29.700 0.020 0.000 0.750 200 E HN 0.496 nan 8.360 nan 0.000 0.458 201 A N 0.657 123.511 122.820 0.056 0.000 1.969 201 A HA -0.144 4.175 4.320 -0.001 0.000 0.218 201 A C 1.910 179.599 177.584 0.176 0.000 1.169 201 A CA 0.817 52.919 52.037 0.108 0.000 0.635 201 A CB -0.507 18.566 19.000 0.122 0.000 0.810 201 A HN 0.303 nan 8.150 nan 0.000 0.445 202 F N 0.026 120.039 119.950 0.105 0.000 2.098 202 F HA -0.128 4.398 4.527 -0.001 0.000 0.294 202 F C 2.201 178.096 175.800 0.159 0.000 1.107 202 F CA 1.794 59.896 58.000 0.171 0.000 1.234 202 F CB -0.257 38.834 39.000 0.151 0.000 1.002 202 F HN 0.077 nan 8.300 nan 0.000 0.472 203 M N 0.568 120.260 119.600 0.153 0.000 2.089 203 M HA -0.269 4.210 4.480 -0.001 0.000 0.257 203 M C 2.050 178.378 176.300 0.046 0.000 1.071 203 M CA 1.740 57.105 55.300 0.108 0.000 1.096 203 M CB -1.396 31.289 32.600 0.141 0.000 1.330 203 M HN 0.039 nan 8.290 nan 0.000 0.403 204 K N 0.027 120.447 120.400 0.034 0.000 2.002 204 K HA 0.001 4.320 4.320 -0.001 0.000 0.209 204 K C 2.085 178.672 176.600 -0.020 0.000 1.048 204 K CA 1.808 58.106 56.287 0.019 0.000 0.930 204 K CB -0.774 31.744 32.500 0.029 0.000 0.714 204 K HN 0.365 nan 8.250 nan 0.000 0.438 205 A N 0.247 123.036 122.820 -0.052 0.000 1.933 205 A HA -0.193 4.126 4.320 -0.001 0.000 0.218 205 A C 2.068 179.577 177.584 -0.125 0.000 1.175 205 A CA 1.305 53.294 52.037 -0.081 0.000 0.628 205 A CB -1.034 17.933 19.000 -0.055 0.000 0.814 205 A HN 0.638 nan 8.150 nan 0.000 0.444 206 W N 0.016 120.993 121.300 -0.538 0.000 2.318 206 W HA -0.271 4.389 4.660 -0.001 0.000 0.313 206 W C 0.403 176.789 176.519 -0.222 0.000 1.221 206 W CA 1.719 58.750 57.345 -0.523 0.000 1.266 206 W CB -0.097 28.998 29.460 -0.609 0.000 1.150 206 W HN 0.531 nan 8.180 nan 0.000 0.496 207 N N 0.499 119.099 118.700 -0.167 0.000 2.850 207 N HA -0.276 4.463 4.740 -0.001 0.000 0.249 207 N C 0.018 175.341 175.510 -0.312 0.000 1.060 207 N CA 1.528 54.441 53.050 -0.229 0.000 0.825 207 N CB -2.052 36.280 38.487 -0.258 0.000 1.132 207 N HN 0.437 nan 8.380 nan 0.000 0.564 208 N N 0.253 118.770 118.700 -0.304 0.000 2.754 208 N HA -0.213 4.526 4.740 -0.001 0.000 0.248 208 N C 0.505 175.767 175.510 -0.414 0.000 1.093 208 N CA 1.368 54.315 53.050 -0.172 0.000 0.699 208 N CB -0.928 37.538 38.487 -0.036 0.000 1.016 208 N HN 0.631 nan 8.380 nan 0.000 0.552 209 Q N -0.830 118.307 119.800 -1.106 0.000 2.437 209 Q HA 0.119 4.459 4.340 -0.001 0.000 0.210 209 Q C 1.201 177.054 176.000 -0.245 0.000 0.972 209 Q CA 1.072 56.389 55.803 -0.810 0.000 0.903 209 Q CB 0.309 28.273 28.738 -1.289 0.000 0.967 209 Q HN 0.576 nan 8.270 nan 0.000 0.486 210 G N 0.293 109.214 108.800 0.203 0.000 2.387 210 G HA2 0.277 4.236 3.960 -0.001 0.000 0.294 210 G HA3 0.277 4.236 3.960 -0.001 0.000 0.294 210 G C -3.213 172.011 174.900 0.539 0.000 1.509 210 G CA -1.231 44.120 45.100 0.418 0.000 0.806 210 G HN -0.282 nan 8.290 nan 0.000 0.546 211 P HA 0.335 nan 4.420 nan 0.000 0.265 211 P C -0.235 177.133 177.300 0.112 0.000 1.193 211 P CA -0.169 63.031 63.100 0.167 0.000 0.765 211 P CB 1.095 32.841 31.700 0.076 0.000 0.823 212 V N 4.280 124.215 119.914 0.034 0.000 2.581 212 V HA 0.403 4.522 4.120 -0.001 0.000 0.303 212 V C 0.076 176.090 176.094 -0.133 0.000 1.041 212 V CA -0.598 61.643 62.300 -0.098 0.000 0.907 212 V CB 2.235 33.999 31.823 -0.098 0.000 0.994 212 V HN 0.206 nan 8.190 nan 0.000 0.442 213 V N 5.439 125.238 119.914 -0.191 0.000 2.540 213 V HA 0.616 4.735 4.120 -0.001 0.000 0.302 213 V C -0.315 175.607 176.094 -0.287 0.000 1.035 213 V CA -0.525 61.628 62.300 -0.245 0.000 0.873 213 V CB 1.602 33.280 31.823 -0.242 0.000 0.992 213 V HN 0.803 nan 8.190 nan 0.000 0.428 214 I N 1.532 121.894 120.570 -0.346 0.000 2.740 214 I HA 0.811 4.980 4.170 -0.001 0.000 0.303 214 I C -0.882 174.965 176.117 -0.450 0.000 1.044 214 I CA -1.117 59.986 61.300 -0.329 0.000 1.064 214 I CB 2.426 40.272 38.000 -0.256 0.000 1.249 214 I HN 0.243 nan 8.210 nan 0.000 0.433 215 V N 4.951 124.617 119.914 -0.412 0.000 2.266 215 V HA 0.319 4.439 4.120 -0.001 0.000 0.271 215 V C -1.942 173.932 176.094 -0.367 0.000 1.032 215 V CA -1.006 60.998 62.300 -0.493 0.000 0.806 215 V CB 1.086 32.454 31.823 -0.758 0.000 1.052 215 V HN 0.681 nan 8.190 nan 0.000 0.449 216 P HA 0.099 nan 4.420 nan 0.000 0.235 216 P C 0.958 178.042 177.300 -0.361 0.000 1.725 216 P CA 0.023 62.564 63.100 -0.932 0.000 0.894 216 P CB 0.208 31.596 31.700 -0.520 0.000 1.704 217 T N 0.074 114.557 114.554 -0.119 0.000 2.777 217 T HA -0.082 4.267 4.350 -0.001 0.000 0.266 217 T C 1.671 176.492 174.700 0.201 0.000 1.040 217 T CA 1.266 63.437 62.100 0.118 0.000 1.141 217 T CB -0.045 68.898 68.868 0.124 0.000 0.868 217 T HN 0.217 nan 8.240 nan 0.000 0.444 218 K N 1.211 121.689 120.400 0.131 0.000 2.314 218 K HA 0.065 4.384 4.320 -0.001 0.000 0.198 218 K C 0.919 177.669 176.600 0.251 0.000 1.045 218 K CA 0.587 57.014 56.287 0.232 0.000 0.988 218 K CB -0.049 32.566 32.500 0.192 0.000 0.783 218 K HN 0.706 nan 8.250 nan 0.000 0.484 219 Y N -1.209 119.201 120.300 0.184 0.000 2.736 219 Y HA 0.205 4.755 4.550 -0.001 0.000 0.293 219 Y C 1.086 177.039 175.900 0.087 0.000 1.062 219 Y CA -1.616 56.522 58.100 0.064 0.000 1.247 219 Y CB -1.190 37.324 38.460 0.091 0.000 1.200 219 Y HN -0.003 nan 8.280 nan 0.000 0.552 220 Y N -0.359 120.001 120.300 0.100 0.000 2.483 220 Y HA 0.022 4.571 4.550 -0.001 0.000 0.291 220 Y C 1.508 177.497 175.900 0.148 0.000 1.143 220 Y CA 0.617 58.789 58.100 0.119 0.000 1.289 220 Y CB -0.271 38.219 38.460 0.050 0.000 0.983 220 Y HN 0.074 nan 8.280 nan 0.000 0.556 221 K N 0.402 120.524 120.400 -0.464 0.000 2.296 221 K HA 0.025 4.344 4.320 -0.001 0.000 0.200 221 K C 0.375 176.957 176.600 -0.031 0.000 1.048 221 K CA 0.774 56.915 56.287 -0.244 0.000 0.966 221 K CB -0.165 32.132 32.500 -0.339 0.000 0.754 221 K HN 0.216 nan 8.250 nan 0.000 0.466 222 T N 3.948 118.533 114.554 0.052 0.000 2.871 222 T HA 0.054 4.404 4.350 -0.001 0.000 0.296 222 T C -2.357 172.335 174.700 -0.013 0.000 0.998 222 T CA -0.982 61.149 62.100 0.052 0.000 1.162 222 T CB 0.615 69.551 68.868 0.113 0.000 0.947 222 T HN -0.015 nan 8.240 nan 0.000 0.536 223 P HA 0.106 nan 4.420 nan 0.000 0.268 223 P C 0.960 178.162 177.300 -0.164 0.000 1.208 223 P CA -0.171 62.908 63.100 -0.035 0.000 0.777 223 P CB 0.375 32.061 31.700 -0.022 0.000 0.875 224 T N -0.851 113.741 114.554 0.064 0.000 2.942 224 T HA -0.096 4.253 4.350 -0.001 0.000 0.265 224 T C 1.115 175.923 174.700 0.180 0.000 1.062 224 T CA 1.108 63.366 62.100 0.263 0.000 1.139 224 T CB -0.534 68.636 68.868 0.502 0.000 0.883 224 T HN 0.471 nan 8.240 nan 0.000 0.468 225 D N 0.648 121.115 120.400 0.112 0.000 2.218 225 D HA -0.133 4.506 4.640 -0.001 0.000 0.204 225 D C 1.693 178.049 176.300 0.094 0.000 0.976 225 D CA 0.912 54.979 54.000 0.112 0.000 0.853 225 D CB -0.231 40.614 40.800 0.074 0.000 0.939 225 D HN 0.597 nan 8.370 nan 0.000 0.481 226 H N -0.692 118.278 119.070 -0.166 0.000 2.456 226 H HA -0.134 4.422 4.556 -0.001 0.000 0.296 226 H C 1.597 176.852 175.328 -0.120 0.000 1.079 226 H CA 0.773 56.696 56.048 -0.208 0.000 1.322 226 H CB 0.117 29.661 29.762 -0.364 0.000 1.388 226 H HN 0.036 nan 8.280 nan 0.000 0.538 227 F N 0.353 120.392 119.950 0.148 0.000 2.367 227 F HA 0.054 4.581 4.527 -0.001 0.000 0.298 227 F C 2.461 178.299 175.800 0.063 0.000 1.094 227 F CA 0.545 58.576 58.000 0.051 0.000 1.409 227 F CB -0.287 38.746 39.000 0.054 0.000 1.064 227 F HN 0.036 nan 8.300 nan 0.000 0.528 228 R N 0.368 121.018 120.500 0.251 0.000 2.073 228 R HA -0.097 4.243 4.340 -0.001 0.000 0.229 228 R C 1.664 178.043 176.300 0.132 0.000 1.120 228 R CA 1.486 57.683 56.100 0.161 0.000 0.967 228 R CB -0.447 29.938 30.300 0.140 0.000 0.862 228 R HN 0.171 nan 8.270 nan 0.000 0.436 229 D N 0.570 121.053 120.400 0.139 0.000 2.178 229 D HA -0.123 4.516 4.640 -0.001 0.000 0.202 229 D C 1.640 178.017 176.300 0.130 0.000 0.974 229 D CA 1.201 55.270 54.000 0.115 0.000 0.841 229 D CB -0.044 40.816 40.800 0.100 0.000 0.953 229 D HN 0.245 nan 8.370 nan 0.000 0.478 230 M N -0.397 119.305 119.600 0.170 0.000 2.659 230 M HA 0.088 4.567 4.480 -0.001 0.000 0.243 230 M C 1.203 177.582 176.300 0.132 0.000 1.111 230 M CA 0.677 56.068 55.300 0.151 0.000 1.070 230 M CB 0.243 32.935 32.600 0.154 0.000 1.525 230 M HN 0.124 nan 8.290 nan 0.000 0.517 231 G N 0.546 109.418 108.800 0.120 0.000 2.162 231 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.260 231 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.260 231 G C 0.198 175.154 174.900 0.092 0.000 0.976 231 G CA -0.054 45.107 45.100 0.102 0.000 0.655 231 G HN 0.328 nan 8.290 nan 0.000 0.533 232 V N 0.816 120.786 119.914 0.093 0.000 2.720 232 V HA 0.247 4.367 4.120 -0.001 0.000 0.307 232 V C 1.725 177.803 176.094 -0.028 0.000 1.071 232 V CA 1.583 63.902 62.300 0.032 0.000 1.199 232 V CB 1.497 33.330 31.823 0.016 0.000 0.900 232 V HN 0.500 nan 8.190 nan 0.000 0.494 233 S N 4.103 119.765 115.700 -0.063 0.000 2.441 233 S HA 0.262 4.731 4.470 -0.001 0.000 0.224 233 S C 0.454 174.937 174.600 -0.194 0.000 1.043 233 S CA 0.391 58.535 58.200 -0.093 0.000 0.948 233 S CB 0.027 63.200 63.200 -0.044 0.000 0.810 233 S HN 0.695 nan 8.310 nan 0.000 0.504 234 M N 1.327 120.775 119.600 -0.253 0.000 2.371 234 M HA 0.485 4.964 4.480 -0.001 0.000 0.287 234 M C -2.290 173.739 176.300 -0.452 0.000 1.149 234 M CA -0.480 54.605 55.300 -0.358 0.000 0.929 234 M CB 2.068 34.509 32.600 -0.265 0.000 1.683 234 M HN -0.111 nan 8.290 nan 0.000 0.470 235 V N 5.444 125.001 119.914 -0.596 0.000 2.513 235 V HA 0.555 4.674 4.120 -0.001 0.000 0.299 235 V C -0.409 175.247 176.094 -0.731 0.000 1.035 235 V CA -0.550 61.337 62.300 -0.689 0.000 0.889 235 V CB 1.994 33.370 31.823 -0.744 0.000 0.988 235 V HN 0.752 nan 8.190 nan 0.000 0.440 236 I N 3.748 123.864 120.570 -0.756 0.000 2.339 236 I HA 0.331 4.500 4.170 -0.001 0.000 0.290 236 I C -0.795 174.991 176.117 -0.552 0.000 0.994 236 I CA -0.257 60.604 61.300 -0.731 0.000 1.191 236 I CB 1.400 38.816 38.000 -0.973 0.000 1.343 236 I HN 0.628 nan 8.210 nan 0.000 0.458 237 W N 5.433 126.629 121.300 -0.173 0.000 2.367 237 W HA 0.424 5.084 4.660 -0.001 0.000 0.329 237 W C 1.131 177.640 176.519 -0.016 0.000 1.066 237 W CA -0.764 56.565 57.345 -0.026 0.000 1.435 237 W CB 1.159 30.604 29.460 -0.025 0.000 1.296 237 W HN 0.640 nan 8.180 nan 0.000 0.401 238 A N 3.140 126.052 122.820 0.153 0.000 2.015 238 A HA -0.215 4.104 4.320 -0.001 0.000 0.219 238 A C 1.302 178.961 177.584 0.125 0.000 1.163 238 A CA 1.988 54.046 52.037 0.035 0.000 0.646 238 A CB -0.238 18.732 19.000 -0.050 0.000 0.806 238 A HN 0.739 nan 8.150 nan 0.000 0.448 239 N N -3.438 115.184 118.700 -0.130 0.000 2.066 239 N HA 0.044 4.784 4.740 -0.001 0.000 0.223 239 N C 0.132 175.464 175.510 -0.297 0.000 1.403 239 N CA 0.177 53.135 53.050 -0.155 0.000 0.766 239 N CB -1.230 37.165 38.487 -0.154 0.000 1.207 239 N HN 0.373 nan 8.380 nan 0.000 0.545 240 H N -0.088 119.001 119.070 0.031 0.000 2.457 240 H HA 0.174 4.730 4.556 -0.001 0.000 0.294 240 H C 1.257 176.585 175.328 0.000 0.000 1.064 240 H CA 1.320 57.359 56.048 -0.016 0.000 1.330 240 H CB 0.111 29.837 29.762 -0.061 0.000 1.395 240 H HN 0.272 nan 8.280 nan 0.000 0.541 241 N N 0.244 119.005 118.700 0.103 0.000 2.300 241 N HA -0.084 4.656 4.740 -0.001 0.000 0.179 241 N C 1.901 177.470 175.510 0.100 0.000 1.016 241 N CA 0.500 53.626 53.050 0.126 0.000 0.876 241 N CB -0.132 38.467 38.487 0.186 0.000 0.979 241 N HN 0.277 nan 8.380 nan 0.000 0.432 242 L N 1.628 122.833 121.223 -0.031 0.000 2.027 242 L HA -0.048 4.291 4.340 -0.001 0.000 0.206 242 L C 2.182 178.978 176.870 -0.123 0.000 1.074 242 L CA 1.540 56.231 54.840 -0.249 0.000 0.745 242 L CB -0.242 41.608 42.059 -0.348 0.000 0.898 242 L HN -0.065 nan 8.230 nan 0.000 0.433 243 R N -0.410 120.034 120.500 -0.094 0.000 2.096 243 R HA -0.065 4.275 4.340 -0.001 0.000 0.235 243 R C 2.299 178.581 176.300 -0.031 0.000 1.127 243 R CA 1.239 57.297 56.100 -0.070 0.000 0.968 243 R CB -0.634 29.614 30.300 -0.087 0.000 0.861 243 R HN 0.556 nan 8.270 nan 0.000 0.440 244 A N 0.143 122.961 122.820 -0.003 0.000 1.898 244 A HA -0.173 4.147 4.320 -0.001 0.000 0.216 244 A C 2.169 179.760 177.584 0.011 0.000 1.181 244 A CA 1.763 53.806 52.037 0.011 0.000 0.620 244 A CB -0.695 18.323 19.000 0.031 0.000 0.819 244 A HN 0.301 nan 8.150 nan 0.000 0.442 245 S N -0.537 115.177 115.700 0.023 0.000 2.359 245 S HA -0.146 4.324 4.470 -0.001 0.000 0.224 245 S C 1.931 176.533 174.600 0.004 0.000 1.035 245 S CA 1.733 59.952 58.200 0.031 0.000 1.018 245 S CB -0.534 62.713 63.200 0.078 0.000 0.876 245 S HN 0.302 nan 8.310 nan 0.000 0.448 246 V N 1.550 121.452 119.914 -0.021 0.000 2.332 246 V HA -0.152 3.968 4.120 -0.001 0.000 0.248 246 V C 2.634 178.717 176.094 -0.019 0.000 1.055 246 V CA 2.213 64.497 62.300 -0.028 0.000 1.038 246 V CB -1.048 30.748 31.823 -0.045 0.000 0.651 246 V HN 0.502 nan 8.190 nan 0.000 0.450 247 S N 0.342 116.031 115.700 -0.017 0.000 2.356 247 S HA -0.175 4.294 4.470 -0.001 0.000 0.223 247 S C 2.234 176.830 174.600 -0.007 0.000 1.032 247 S CA 1.450 59.642 58.200 -0.013 0.000 1.005 247 S CB -0.562 62.631 63.200 -0.012 0.000 0.867 247 S HN 0.662 nan 8.310 nan 0.000 0.449 248 A N 1.453 124.271 122.820 -0.003 0.000 1.902 248 A HA -0.018 4.301 4.320 -0.001 0.000 0.217 248 A C 2.100 179.683 177.584 -0.001 0.000 1.181 248 A CA 1.188 53.225 52.037 -0.000 0.000 0.623 248 A CB -0.718 18.284 19.000 0.004 0.000 0.818 248 A HN 0.483 nan 8.150 nan 0.000 0.443 249 I N -0.702 119.867 120.570 -0.001 0.000 2.315 249 I HA -0.285 3.884 4.170 -0.001 0.000 0.248 249 I C 2.757 178.870 176.117 -0.006 0.000 1.117 249 I CA 1.336 62.635 61.300 -0.003 0.000 1.404 249 I CB -0.471 37.527 38.000 -0.004 0.000 1.071 249 I HN 0.443 nan 8.210 nan 0.000 0.419 250 Q N 0.236 120.029 119.800 -0.011 0.000 2.084 250 Q HA -0.275 4.064 4.340 -0.001 0.000 0.202 250 Q C 2.246 178.243 176.000 -0.005 0.000 0.978 250 Q CA 1.526 57.320 55.803 -0.014 0.000 0.844 250 Q CB -0.168 28.559 28.738 -0.018 0.000 0.898 250 Q HN 0.539 nan 8.270 nan 0.000 0.426 251 Q N 0.035 119.834 119.800 -0.001 0.000 2.016 251 Q HA -0.151 4.189 4.340 -0.001 0.000 0.200 251 Q C 1.805 177.812 176.000 0.012 0.000 0.978 251 Q CA 1.815 57.621 55.803 0.005 0.000 0.833 251 Q CB 0.061 28.800 28.738 0.002 0.000 0.895 251 Q HN 0.304 nan 8.270 nan 0.000 0.427 252 T N 0.386 114.945 114.554 0.009 0.000 2.788 252 T HA -0.099 4.250 4.350 -0.001 0.000 0.268 252 T C 1.795 176.509 174.700 0.024 0.000 1.044 252 T CA 1.658 63.766 62.100 0.013 0.000 1.139 252 T CB -0.371 68.501 68.868 0.006 0.000 0.867 252 T HN 0.372 nan 8.240 nan 0.000 0.454 253 T N 1.452 116.018 114.554 0.020 0.000 2.821 253 T HA -0.039 4.311 4.350 -0.001 0.000 0.267 253 T C 1.954 176.693 174.700 0.065 0.000 1.046 253 T CA 1.067 63.185 62.100 0.030 0.000 1.139 253 T CB -0.094 68.774 68.868 0.000 0.000 0.871 253 T HN 0.407 nan 8.240 nan 0.000 0.454 254 K N 0.611 121.041 120.400 0.050 0.000 2.057 254 K HA -0.135 4.185 4.320 -0.001 0.000 0.206 254 K C 2.470 179.138 176.600 0.114 0.000 1.050 254 K CA 1.153 57.491 56.287 0.086 0.000 0.935 254 K CB -0.071 32.457 32.500 0.046 0.000 0.715 254 K HN 0.069 nan 8.250 nan 0.000 0.439 255 Q N 1.174 121.014 119.800 0.066 0.000 2.061 255 Q HA -0.109 4.230 4.340 -0.001 0.000 0.204 255 Q C 1.832 177.862 176.000 0.049 0.000 0.984 255 Q CA 1.925 57.756 55.803 0.048 0.000 0.846 255 Q CB -0.145 28.609 28.738 0.027 0.000 0.902 255 Q HN 0.447 nan 8.270 nan 0.000 0.421 256 I N -0.770 119.835 120.570 0.059 0.000 2.252 256 I HA -0.241 3.928 4.170 -0.001 0.000 0.245 256 I C 1.943 178.097 176.117 0.062 0.000 1.102 256 I CA 1.062 62.391 61.300 0.049 0.000 1.385 256 I CB -0.409 37.620 38.000 0.049 0.000 1.064 256 I HN 0.257 nan 8.210 nan 0.000 0.414 257 Y N 2.189 122.485 120.300 -0.006 0.000 2.128 257 Y HA -0.319 4.230 4.550 -0.001 0.000 0.284 257 Y C 2.170 178.067 175.900 -0.005 0.000 1.154 257 Y CA 1.881 59.978 58.100 -0.005 0.000 1.149 257 Y CB -0.323 38.134 38.460 -0.005 0.000 0.976 257 Y HN 0.189 nan 8.280 nan 0.000 0.505 258 D N -0.171 120.207 120.400 -0.036 0.000 2.103 258 D HA -0.142 4.497 4.640 -0.001 0.000 0.199 258 D C 1.715 177.948 176.300 -0.111 0.000 0.978 258 D CA 1.627 55.567 54.000 -0.100 0.000 0.829 258 D CB -0.366 40.447 40.800 0.022 0.000 0.981 258 D HN 0.414 nan 8.370 nan 0.000 0.464 259 D N 0.436 120.801 120.400 -0.057 0.000 2.183 259 D HA -0.070 4.569 4.640 -0.001 0.000 0.203 259 D C 0.591 176.852 176.300 -0.065 0.000 0.969 259 D CA 0.385 54.355 54.000 -0.050 0.000 0.842 259 D CB -0.035 40.752 40.800 -0.023 0.000 0.957 259 D HN 0.247 nan 8.370 nan 0.000 0.484 260 Q N -0.470 119.284 119.800 -0.078 0.000 2.481 260 Q HA -0.177 4.163 4.340 -0.001 0.000 0.272 260 Q C -0.452 175.525 176.000 -0.039 0.000 1.157 260 Q CA 0.777 56.537 55.803 -0.071 0.000 0.935 260 Q CB -2.004 26.679 28.738 -0.093 0.000 1.338 260 Q HN 0.427 nan 8.270 nan 0.000 0.494 261 S N -1.986 113.698 115.700 -0.026 0.000 2.611 261 S HA 0.654 5.123 4.470 -0.001 0.000 0.268 261 S C -0.052 174.542 174.600 -0.009 0.000 1.156 261 S CA -1.005 57.185 58.200 -0.016 0.000 0.817 261 S CB 1.059 64.248 63.200 -0.018 0.000 1.122 261 S HN 0.136 nan 8.310 nan 0.000 0.466 262 L N 1.423 122.642 121.223 -0.007 0.000 2.693 262 L HA 0.300 4.639 4.340 -0.001 0.000 0.235 262 L C 1.972 178.839 176.870 -0.006 0.000 1.127 262 L CA -0.045 54.792 54.840 -0.005 0.000 0.914 262 L CB -0.066 41.990 42.059 -0.005 0.000 1.193 262 L HN 0.631 nan 8.230 nan 0.000 0.502 263 V N 0.914 120.824 119.914 -0.007 0.000 2.363 263 V HA -0.330 3.789 4.120 -0.001 0.000 0.254 263 V C 1.703 177.793 176.094 -0.006 0.000 1.074 263 V CA 1.912 64.208 62.300 -0.007 0.000 1.069 263 V CB -0.410 31.408 31.823 -0.008 0.000 0.659 263 V HN 0.607 nan 8.190 nan 0.000 0.455 264 N N -1.125 117.572 118.700 -0.004 0.000 2.314 264 N HA 0.109 4.849 4.740 -0.001 0.000 0.200 264 N C 0.910 176.419 175.510 -0.001 0.000 1.135 264 N CA 0.384 53.432 53.050 -0.003 0.000 0.835 264 N CB 1.478 39.965 38.487 -0.001 0.000 0.989 264 N HN 0.402 nan 8.380 nan 0.000 0.478 265 V N -0.531 119.381 119.914 -0.003 0.000 3.250 265 V HA 0.019 4.138 4.120 -0.001 0.000 0.240 265 V C 1.949 178.039 176.094 -0.008 0.000 1.275 265 V CA 0.207 62.505 62.300 -0.003 0.000 1.206 265 V CB 0.307 32.130 31.823 -0.001 0.000 0.976 265 V HN -0.012 nan 8.190 nan 0.000 0.467 266 E N 1.514 121.709 120.200 -0.009 0.000 2.208 266 E HA -0.277 4.073 4.350 -0.001 0.000 0.202 266 E C 1.417 178.009 176.600 -0.013 0.000 1.014 266 E CA 2.054 58.447 56.400 -0.013 0.000 0.819 266 E CB -0.127 29.566 29.700 -0.011 0.000 0.735 266 E HN 0.622 nan 8.360 nan 0.000 0.469 267 D N -1.319 119.075 120.400 -0.010 0.000 2.369 267 D HA 0.052 4.692 4.640 -0.001 0.000 0.211 267 D C 0.615 176.910 176.300 -0.009 0.000 1.077 267 D CA 0.156 54.151 54.000 -0.010 0.000 0.842 267 D CB 0.291 41.087 40.800 -0.007 0.000 0.947 267 D HN 0.202 nan 8.370 nan 0.000 0.509 268 K N 0.798 121.193 120.400 -0.009 0.000 2.372 268 K HA 0.239 4.559 4.320 -0.001 0.000 0.200 268 K C 0.794 177.389 176.600 -0.009 0.000 1.022 268 K CA 0.123 56.406 56.287 -0.008 0.000 1.125 268 K CB 1.072 33.568 32.500 -0.005 0.000 0.855 268 K HN 0.244 nan 8.250 nan 0.000 0.524 269 I N -3.813 116.749 120.570 -0.013 0.000 3.074 269 I HA 0.366 4.535 4.170 -0.001 0.000 0.310 269 I C -0.079 176.023 176.117 -0.024 0.000 1.153 269 I CA -1.459 59.830 61.300 -0.017 0.000 0.993 269 I CB 1.456 39.444 38.000 -0.019 0.000 1.237 269 I HN -0.400 nan 8.210 nan 0.000 0.443 270 V N 2.904 122.802 119.914 -0.028 0.000 2.872 270 V HA 0.081 4.200 4.120 -0.001 0.000 0.307 270 V C 1.023 177.084 176.094 -0.056 0.000 1.072 270 V CA 0.336 62.614 62.300 -0.037 0.000 1.148 270 V CB 1.130 32.930 31.823 -0.037 0.000 0.954 270 V HN 0.986 nan 8.190 nan 0.000 0.490 271 S N 3.649 119.312 115.700 -0.062 0.000 2.634 271 S HA 0.243 4.712 4.470 -0.001 0.000 0.261 271 S C 0.979 175.490 174.600 -0.149 0.000 1.271 271 S CA -0.503 57.647 58.200 -0.083 0.000 0.985 271 S CB 1.297 64.459 63.200 -0.064 0.000 0.968 271 S HN 0.355 nan 8.310 nan 0.000 0.568 272 V N 1.196 120.989 119.914 -0.202 0.000 2.427 272 V HA -0.090 4.029 4.120 -0.001 0.000 0.248 272 V C 2.423 178.162 176.094 -0.592 0.000 1.051 272 V CA 1.862 63.923 62.300 -0.398 0.000 1.048 272 V CB -0.957 30.641 31.823 -0.376 0.000 0.666 272 V HN 0.762 nan 8.190 nan 0.000 0.456 273 K N 0.357 120.577 120.400 -0.300 0.000 2.211 273 K HA -0.156 4.163 4.320 -0.001 0.000 0.203 273 K C 2.026 178.584 176.600 -0.071 0.000 1.050 273 K CA 1.120 57.332 56.287 -0.126 0.000 0.945 273 K CB -0.309 32.212 32.500 0.034 0.000 0.732 273 K HN 0.516 nan 8.250 nan 0.000 0.451 274 E N 0.420 120.564 120.200 -0.094 0.000 2.208 274 E HA -0.088 4.262 4.350 -0.001 0.000 0.193 274 E C 1.521 178.088 176.600 -0.055 0.000 0.988 274 E CA 0.836 57.210 56.400 -0.044 0.000 0.828 274 E CB -0.045 29.631 29.700 -0.039 0.000 0.763 274 E HN 0.074 nan 8.360 nan 0.000 0.478 275 I N 0.410 120.888 120.570 -0.153 0.000 2.163 275 I HA -0.203 3.966 4.170 -0.001 0.000 0.240 275 I C 1.823 177.941 176.117 0.001 0.000 1.081 275 I CA 1.110 62.330 61.300 -0.133 0.000 1.353 275 I CB -1.294 36.552 38.000 -0.256 0.000 1.054 275 I HN 0.132 nan 8.210 nan 0.000 0.407 276 F N 1.153 121.106 119.950 0.006 0.000 2.161 276 F HA -0.172 4.355 4.527 -0.001 0.000 0.300 276 F C 2.736 178.543 175.800 0.011 0.000 1.089 276 F CA 1.202 59.206 58.000 0.008 0.000 1.282 276 F CB -1.247 37.758 39.000 0.008 0.000 1.010 276 F HN 0.119 nan 8.300 nan 0.000 0.485 277 R N 0.680 121.300 120.500 0.200 0.000 2.081 277 R HA -0.160 4.179 4.340 -0.001 0.000 0.235 277 R C 2.192 178.546 176.300 0.090 0.000 1.131 277 R CA 1.378 57.550 56.100 0.119 0.000 0.960 277 R CB -0.568 29.780 30.300 0.080 0.000 0.856 277 R HN 0.303 nan 8.270 nan 0.000 0.436 278 L N 0.623 121.891 121.223 0.074 0.000 2.131 278 L HA -0.163 4.176 4.340 -0.001 0.000 0.210 278 L C 2.214 179.124 176.870 0.068 0.000 1.092 278 L CA 1.366 56.241 54.840 0.057 0.000 0.759 278 L CB -0.201 41.879 42.059 0.035 0.000 0.903 278 L HN 0.300 nan 8.230 nan 0.000 0.435 279 Q N -0.164 119.694 119.800 0.095 0.000 2.482 279 Q HA -0.005 4.335 4.340 -0.001 0.000 0.209 279 Q C -0.115 175.933 176.000 0.080 0.000 0.961 279 Q CA -0.138 55.721 55.803 0.093 0.000 0.945 279 Q CB 0.278 29.095 28.738 0.131 0.000 1.012 279 Q HN 0.185 nan 8.270 nan 0.000 0.515 280 R N 0.496 121.042 120.500 0.078 0.000 3.422 280 R HA -0.213 4.126 4.340 -0.001 0.000 0.267 280 R C 0.155 176.484 176.300 0.049 0.000 1.074 280 R CA 1.073 57.209 56.100 0.060 0.000 0.718 280 R CB -2.389 27.942 30.300 0.051 0.000 1.157 280 R HN 0.482 nan 8.270 nan 0.000 0.440 281 D N 0.428 120.862 120.400 0.057 0.000 2.178 281 D HA -0.146 4.494 4.640 -0.001 0.000 0.201 281 D C 1.417 177.706 176.300 -0.019 0.000 0.980 281 D CA 1.640 55.639 54.000 -0.002 0.000 0.842 281 D CB 0.035 40.797 40.800 -0.065 0.000 0.948 281 D HN 0.437 nan 8.370 nan 0.000 0.472 282 D N -0.093 120.312 120.400 0.009 0.000 2.144 282 D HA -0.197 4.443 4.640 -0.001 0.000 0.199 282 D C 1.834 178.140 176.300 0.011 0.000 0.984 282 D CA 0.941 54.945 54.000 0.007 0.000 0.834 282 D CB -0.210 40.604 40.800 0.023 0.000 0.955 282 D HN 0.122 nan 8.370 nan 0.000 0.465 283 E N -0.011 120.202 120.200 0.022 0.000 2.118 283 E HA -0.174 4.175 4.350 -0.001 0.000 0.195 283 E C 2.086 178.706 176.600 0.033 0.000 0.992 283 E CA 0.605 57.023 56.400 0.030 0.000 0.804 283 E CB -0.363 29.359 29.700 0.036 0.000 0.741 283 E HN 0.386 nan 8.360 nan 0.000 0.458 284 L N 0.233 121.467 121.223 0.020 0.000 2.072 284 L HA -0.084 4.256 4.340 -0.001 0.000 0.205 284 L C 2.489 179.367 176.870 0.013 0.000 1.079 284 L CA 1.072 55.924 54.840 0.020 0.000 0.752 284 L CB -0.600 41.458 42.059 -0.001 0.000 0.906 284 L HN -0.074 nan 8.230 nan 0.000 0.436 285 V N -0.077 119.830 119.914 -0.012 0.000 2.380 285 V HA -0.369 3.750 4.120 -0.001 0.000 0.251 285 V C 2.547 178.639 176.094 -0.002 0.000 1.063 285 V CA 2.230 64.519 62.300 -0.020 0.000 1.055 285 V CB -0.758 31.044 31.823 -0.034 0.000 0.657 285 V HN 0.591 nan 8.190 nan 0.000 0.455 286 Q N -0.645 119.159 119.800 0.007 0.000 2.187 286 Q HA -0.030 4.309 4.340 -0.001 0.000 0.199 286 Q C 2.406 178.417 176.000 0.018 0.000 0.957 286 Q CA 1.370 57.176 55.803 0.005 0.000 0.857 286 Q CB -0.293 28.450 28.738 0.008 0.000 0.929 286 Q HN 0.680 nan 8.270 nan 0.000 0.453 287 A N 1.383 124.248 122.820 0.076 0.000 1.929 287 A HA -0.183 4.137 4.320 -0.001 0.000 0.216 287 A C 1.759 179.471 177.584 0.214 0.000 1.176 287 A CA 1.144 53.303 52.037 0.203 0.000 0.628 287 A CB -0.228 18.916 19.000 0.240 0.000 0.816 287 A HN 0.282 nan 8.150 nan 0.000 0.444 288 E N -0.697 119.569 120.200 0.109 0.000 2.204 288 E HA -0.179 4.170 4.350 -0.001 0.000 0.194 288 E C 1.388 178.008 176.600 0.032 0.000 0.989 288 E CA 1.077 57.526 56.400 0.082 0.000 0.824 288 E CB -0.095 29.627 29.700 0.037 0.000 0.756 288 E HN 0.680 nan 8.360 nan 0.000 0.477 289 D N 0.591 120.987 120.400 -0.007 0.000 2.234 289 D HA -0.108 4.531 4.640 -0.001 0.000 0.205 289 D C 1.826 178.073 176.300 -0.089 0.000 0.962 289 D CA 0.852 54.829 54.000 -0.038 0.000 0.855 289 D CB 0.182 40.958 40.800 -0.039 0.000 0.951 289 D HN -0.042 nan 8.370 nan 0.000 0.500 290 K N -1.337 118.962 120.400 -0.169 0.000 2.262 290 K HA -0.059 4.261 4.320 -0.001 0.000 0.200 290 K C 0.728 177.022 176.600 -0.510 0.000 1.049 290 K CA 0.647 56.705 56.287 -0.382 0.000 0.979 290 K CB 0.109 32.264 32.500 -0.574 0.000 0.773 290 K HN 0.174 nan 8.250 nan 0.000 0.474 291 Y N -0.098 120.198 120.300 -0.007 0.000 2.444 291 Y HA 0.249 4.799 4.550 -0.001 0.000 0.249 291 Y C -0.311 175.585 175.900 -0.007 0.000 1.134 291 Y CA -0.547 57.549 58.100 -0.006 0.000 1.261 291 Y CB 0.723 39.180 38.460 -0.006 0.000 1.143 291 Y HN -0.084 nan 8.280 nan 0.000 0.523 292 L N 2.333 123.613 121.223 0.096 0.000 2.265 292 L HA 0.455 4.795 4.340 -0.001 0.000 0.289 292 L C -2.019 174.866 176.870 0.025 0.000 1.033 292 L CA -2.671 52.204 54.840 0.058 0.000 0.814 292 L CB 0.303 42.387 42.059 0.042 0.000 1.203 292 L HN -0.079 nan 8.230 nan 0.000 0.423 293 P HA 0.034 nan 4.420 nan 0.000 0.269 293 P C -0.292 177.010 177.300 0.003 0.000 1.205 293 P CA 0.005 63.111 63.100 0.011 0.000 0.780 293 P CB 0.501 32.209 31.700 0.014 0.000 0.858 294 K N 0.000 120.399 120.400 -0.002 0.000 2.780 294 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 294 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 294 K CB 0.000 32.495 32.500 -0.007 0.000 1.064 294 K HN 0.000 nan 8.250 nan 0.000 0.543