REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3dkw_1_F DATA FIRST_RESID 1 DATA SEQUENCE MEFQRVHQQL LQSHHLFEPL SPVQLQELLA SSDLVNLDKG AYVFRQGEPA DATA SEQUENCE HAFYYLISGC VKIYRLTPEG QEKILEVTNE RNTFAEAMMF MDTPNYVATA DATA SEQUENCE QAVVPSQLFR FSNKAYLRQL QDNTPLALAL LAKLSTRLHQ RIDEIETLSL DATA SEQUENCE KNATHRVVRY LLTLAAHAPG ENCRVEIPVA KQLVAGHLSI QPETFSRIMH DATA SEQUENCE RLGDEGIIHL DGREISILDR ERLECFE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.337 55.300 0.061 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 E N 0.272 120.473 120.200 0.003 0.000 2.112 2 E HA 0.017 4.367 4.350 -0.000 0.000 0.190 2 E C 1.579 178.040 176.600 -0.231 0.000 0.979 2 E CA 1.289 57.601 56.400 -0.147 0.000 0.814 2 E CB 0.116 29.661 29.700 -0.258 0.000 0.762 2 E HN 0.352 nan 8.360 nan 0.000 0.460 3 F N 1.458 121.373 119.950 -0.058 0.000 2.234 3 F HA -0.082 4.445 4.527 -0.000 0.000 0.296 3 F C 2.423 178.080 175.800 -0.239 0.000 1.089 3 F CA 0.903 58.824 58.000 -0.132 0.000 1.343 3 F CB -0.130 38.902 39.000 0.053 0.000 1.040 3 F HN -0.076 nan 8.300 nan 0.000 0.498 4 Q N -0.010 119.879 119.800 0.149 0.000 2.170 4 Q HA -0.151 4.189 4.340 -0.000 0.000 0.203 4 Q C 2.138 178.125 176.000 -0.022 0.000 0.976 4 Q CA 1.111 56.996 55.803 0.138 0.000 0.858 4 Q CB -0.190 28.655 28.738 0.179 0.000 0.907 4 Q HN 0.431 nan 8.270 nan 0.000 0.433 5 R N -0.295 120.165 120.500 -0.066 0.000 2.153 5 R HA -0.033 4.307 4.340 -0.000 0.000 0.218 5 R C 2.177 178.404 176.300 -0.121 0.000 1.072 5 R CA 0.753 56.803 56.100 -0.083 0.000 0.990 5 R CB -0.004 30.252 30.300 -0.073 0.000 0.889 5 R HN 0.094 nan 8.270 nan 0.000 0.452 6 V N 0.752 120.532 119.914 -0.224 0.000 2.283 6 V HA -0.157 3.963 4.120 -0.000 0.000 0.243 6 V C 0.905 176.913 176.094 -0.144 0.000 1.039 6 V CA 1.294 63.450 62.300 -0.239 0.000 1.016 6 V CB -0.435 31.167 31.823 -0.369 0.000 0.650 6 V HN 0.330 nan 8.190 nan 0.000 0.449 7 H N 1.484 120.595 119.070 0.070 0.000 3.045 7 H HA 0.320 4.876 4.556 -0.000 0.000 0.254 7 H C 0.695 176.003 175.328 -0.034 0.000 1.747 7 H CA 0.097 56.179 56.048 0.056 0.000 1.444 7 H CB -0.198 29.643 29.762 0.132 0.000 1.778 7 H HN 0.571 nan 8.280 nan 0.000 0.544 8 Q N 0.232 120.047 119.800 0.024 0.000 2.245 8 Q HA 0.057 4.397 4.340 -0.000 0.000 0.250 8 Q C 1.560 177.538 176.000 -0.037 0.000 0.830 8 Q CA -0.056 55.713 55.803 -0.058 0.000 0.950 8 Q CB 0.815 29.517 28.738 -0.060 0.000 1.124 8 Q HN 0.520 nan 8.270 nan 0.000 0.502 9 Q N 0.676 120.486 119.800 0.017 0.000 2.119 9 Q HA -0.071 4.269 4.340 -0.000 0.000 0.201 9 Q C 1.990 178.013 176.000 0.039 0.000 0.972 9 Q CA 0.966 56.788 55.803 0.032 0.000 0.847 9 Q CB 0.086 28.855 28.738 0.051 0.000 0.903 9 Q HN 0.373 nan 8.270 nan 0.000 0.433 10 L N 0.381 121.633 121.223 0.048 0.000 2.131 10 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 10 L C 2.170 179.051 176.870 0.018 0.000 1.092 10 L CA 0.555 55.440 54.840 0.076 0.000 0.759 10 L CB -0.291 41.842 42.059 0.124 0.000 0.903 10 L HN 0.274 nan 8.230 nan 0.000 0.435 11 L N -0.576 120.566 121.223 -0.136 0.000 2.156 11 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 11 L C 2.462 179.308 176.870 -0.041 0.000 1.095 11 L CA 1.517 56.170 54.840 -0.312 0.000 0.770 11 L CB -1.043 40.643 42.059 -0.622 0.000 0.914 11 L HN 0.420 nan 8.230 nan 0.000 0.439 12 Q N -0.357 119.447 119.800 0.006 0.000 2.224 12 Q HA -0.131 4.209 4.340 -0.000 0.000 0.203 12 Q C 2.264 178.328 176.000 0.108 0.000 0.970 12 Q CA 1.629 57.475 55.803 0.072 0.000 0.865 12 Q CB -0.005 28.761 28.738 0.046 0.000 0.922 12 Q HN 0.591 nan 8.270 nan 0.000 0.445 13 S N -0.499 115.270 115.700 0.115 0.000 2.453 13 S HA -0.101 4.369 4.470 -0.000 0.000 0.231 13 S C 0.820 175.527 174.600 0.179 0.000 1.005 13 S CA 0.098 58.377 58.200 0.133 0.000 0.949 13 S CB -0.283 62.996 63.200 0.133 0.000 0.774 13 S HN 0.361 nan 8.310 nan 0.000 0.510 14 H N 1.878 121.019 119.070 0.118 0.000 2.690 14 H HA 0.090 4.646 4.556 -0.000 0.000 0.365 14 H C 1.467 176.842 175.328 0.077 0.000 1.142 14 H CA 0.923 57.047 56.048 0.127 0.000 1.417 14 H CB 0.732 30.579 29.762 0.143 0.000 1.446 14 H HN 0.607 nan 8.280 nan 0.000 0.599 15 H N 1.933 120.784 119.070 -0.365 0.000 2.495 15 H HA 0.018 4.574 4.556 -0.000 0.000 0.287 15 H C 1.715 176.990 175.328 -0.089 0.000 1.033 15 H CA 0.936 56.870 56.048 -0.190 0.000 1.307 15 H CB 0.028 29.643 29.762 -0.245 0.000 1.401 15 H HN 0.425 nan 8.280 nan 0.000 0.555 16 L N -0.746 120.253 121.223 -0.374 0.000 2.509 16 L HA 0.109 4.449 4.340 -0.000 0.000 0.222 16 L C 0.573 177.100 176.870 -0.572 0.000 1.123 16 L CA 0.448 55.028 54.840 -0.433 0.000 0.856 16 L CB 0.094 41.734 42.059 -0.698 0.000 0.985 16 L HN 0.274 nan 8.230 nan 0.000 0.456 17 F N -1.664 118.301 119.950 0.024 0.000 2.729 17 F HA 0.152 4.679 4.527 -0.000 0.000 0.315 17 F C 1.988 177.789 175.800 0.002 0.000 1.102 17 F CA -0.188 57.806 58.000 -0.010 0.000 1.204 17 F CB 0.254 39.191 39.000 -0.106 0.000 1.052 17 F HN -0.069 nan 8.300 nan 0.000 0.551 18 E N 1.757 122.037 120.200 0.133 0.000 2.051 18 E HA -0.057 4.293 4.350 -0.000 0.000 0.189 18 E C -0.626 176.012 176.600 0.063 0.000 0.979 18 E CA 0.876 57.334 56.400 0.096 0.000 0.803 18 E CB -0.561 29.187 29.700 0.080 0.000 0.761 18 E HN 0.171 nan 8.360 nan 0.000 0.451 19 P HA -0.064 nan 4.420 nan 0.000 0.221 19 P C -0.013 177.301 177.300 0.023 0.000 1.150 19 P CA 0.758 63.872 63.100 0.024 0.000 0.800 19 P CB 0.016 31.722 31.700 0.009 0.000 0.787 20 L N 0.049 121.295 121.223 0.038 0.000 2.461 20 L HA 0.091 4.431 4.340 -0.000 0.000 0.272 20 L C 1.013 177.908 176.870 0.042 0.000 1.197 20 L CA -0.421 54.442 54.840 0.040 0.000 0.836 20 L CB 0.149 42.255 42.059 0.080 0.000 1.105 20 L HN 0.020 nan 8.230 nan 0.000 0.477 21 S N 1.499 117.216 115.700 0.027 0.000 2.592 21 S HA 0.253 4.723 4.470 -0.000 0.000 0.271 21 S C -1.887 172.730 174.600 0.027 0.000 1.326 21 S CA -1.243 56.971 58.200 0.023 0.000 1.024 21 S CB 1.162 64.369 63.200 0.012 0.000 0.921 21 S HN 0.409 nan 8.310 nan 0.000 0.527 22 P HA -0.096 nan 4.420 nan 0.000 0.218 22 P C 1.358 178.666 177.300 0.013 0.000 1.146 22 P CA 0.623 63.733 63.100 0.016 0.000 0.813 22 P CB -0.115 31.591 31.700 0.010 0.000 0.778 23 V N -0.541 119.381 119.914 0.012 0.000 2.453 23 V HA -0.230 3.890 4.120 -0.000 0.000 0.247 23 V C 2.432 178.536 176.094 0.017 0.000 1.048 23 V CA 1.728 64.034 62.300 0.010 0.000 1.049 23 V CB -1.171 30.656 31.823 0.006 0.000 0.672 23 V HN 0.179 nan 8.190 nan 0.000 0.457 24 Q N -0.712 119.102 119.800 0.024 0.000 2.123 24 Q HA -0.121 4.219 4.340 -0.000 0.000 0.199 24 Q C 2.220 178.257 176.000 0.062 0.000 0.966 24 Q CA 1.173 56.997 55.803 0.036 0.000 0.845 24 Q CB -0.184 28.571 28.738 0.028 0.000 0.907 24 Q HN 0.496 nan 8.270 nan 0.000 0.439 25 L N 0.862 122.121 121.223 0.059 0.000 2.141 25 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 25 L C 2.179 179.064 176.870 0.026 0.000 1.094 25 L CA 1.754 56.627 54.840 0.055 0.000 0.763 25 L CB -0.284 41.791 42.059 0.027 0.000 0.908 25 L HN 0.170 nan 8.230 nan 0.000 0.437 26 Q N -1.043 118.767 119.800 0.017 0.000 2.331 26 Q HA -0.179 4.160 4.340 -0.000 0.000 0.203 26 Q C 1.941 177.952 176.000 0.018 0.000 0.944 26 Q CA 1.117 56.923 55.803 0.006 0.000 0.892 26 Q CB 0.115 28.852 28.738 -0.002 0.000 0.983 26 Q HN 0.691 nan 8.270 nan 0.000 0.482 27 E N -0.463 119.756 120.200 0.032 0.000 2.276 27 E HA -0.080 4.270 4.350 -0.000 0.000 0.193 27 E C 1.703 178.341 176.600 0.062 0.000 0.983 27 E CA 0.040 56.462 56.400 0.037 0.000 0.861 27 E CB 0.276 29.995 29.700 0.032 0.000 0.817 27 E HN 0.283 nan 8.360 nan 0.000 0.485 28 L N 0.778 122.059 121.223 0.098 0.000 2.156 28 L HA -0.013 4.327 4.340 -0.000 0.000 0.208 28 L C 1.826 178.792 176.870 0.159 0.000 1.095 28 L CA 1.365 56.308 54.840 0.172 0.000 0.770 28 L CB -0.120 42.100 42.059 0.267 0.000 0.914 28 L HN 0.189 nan 8.230 nan 0.000 0.439 29 L N -1.000 120.279 121.223 0.094 0.000 2.478 29 L HA 0.012 4.352 4.340 -0.000 0.000 0.223 29 L C 2.391 179.263 176.870 0.003 0.000 1.140 29 L CA 0.604 55.453 54.840 0.015 0.000 0.842 29 L CB -0.640 41.403 42.059 -0.028 0.000 0.953 29 L HN 0.287 nan 8.230 nan 0.000 0.452 30 A N -0.805 122.027 122.820 0.021 0.000 2.014 30 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 30 A C 2.419 180.009 177.584 0.009 0.000 1.163 30 A CA 1.580 53.626 52.037 0.014 0.000 0.652 30 A CB -0.157 18.853 19.000 0.016 0.000 0.808 30 A HN 0.334 nan 8.150 nan 0.000 0.449 31 S N -0.020 115.688 115.700 0.013 0.000 2.456 31 S HA 0.049 4.518 4.470 -0.000 0.000 0.224 31 S C 1.177 175.760 174.600 -0.028 0.000 1.035 31 S CA 0.415 58.618 58.200 0.005 0.000 0.940 31 S CB -0.148 63.068 63.200 0.028 0.000 0.799 31 S HN 0.736 nan 8.310 nan 0.000 0.508 32 S N 2.199 117.859 115.700 -0.067 0.000 2.592 32 S HA 0.420 4.890 4.470 -0.000 0.000 0.271 32 S C -1.038 173.494 174.600 -0.113 0.000 1.326 32 S CA -0.649 57.449 58.200 -0.170 0.000 1.024 32 S CB 0.579 63.506 63.200 -0.454 0.000 0.921 32 S HN 0.055 nan 8.310 nan 0.000 0.527 33 D N 0.751 121.082 120.400 -0.115 0.000 2.342 33 D HA 0.425 5.065 4.640 -0.000 0.000 0.243 33 D C -0.640 175.593 176.300 -0.112 0.000 1.019 33 D CA -0.597 53.358 54.000 -0.074 0.000 0.864 33 D CB 1.380 42.149 40.800 -0.052 0.000 1.315 33 D HN 0.476 nan 8.370 nan 0.000 0.468 34 L N 1.697 122.835 121.223 -0.141 0.000 2.367 34 L HA 0.311 4.651 4.340 -0.000 0.000 0.275 34 L C -1.030 175.720 176.870 -0.200 0.000 1.129 34 L CA -0.037 54.623 54.840 -0.299 0.000 0.839 34 L CB 0.826 42.688 42.059 -0.328 0.000 1.133 34 L HN 0.142 nan 8.230 nan 0.000 0.453 35 V N 5.211 125.005 119.914 -0.200 0.000 2.409 35 V HA 0.454 4.574 4.120 -0.000 0.000 0.291 35 V C -0.412 175.613 176.094 -0.116 0.000 1.020 35 V CA -0.743 61.498 62.300 -0.099 0.000 0.848 35 V CB 1.517 33.338 31.823 -0.003 0.000 0.990 35 V HN 0.783 nan 8.190 nan 0.000 0.430 36 N N 5.454 124.095 118.700 -0.099 0.000 2.479 36 N HA 0.490 5.229 4.740 -0.000 0.000 0.261 36 N C -1.198 174.270 175.510 -0.069 0.000 0.979 36 N CA -0.393 52.599 53.050 -0.095 0.000 0.930 36 N CB 1.088 39.511 38.487 -0.106 0.000 1.172 36 N HN 0.461 nan 8.380 nan 0.000 0.499 37 L N 1.433 122.616 121.223 -0.067 0.000 2.334 37 L HA 0.549 4.889 4.340 -0.000 0.000 0.270 37 L C 0.636 177.466 176.870 -0.066 0.000 1.018 37 L CA -0.626 54.177 54.840 -0.062 0.000 0.811 37 L CB 1.410 43.427 42.059 -0.069 0.000 1.271 37 L HN 0.432 nan 8.230 nan 0.000 0.443 38 D N 0.250 120.612 120.400 -0.063 0.000 2.539 38 D HA 0.177 4.816 4.640 -0.000 0.000 0.280 38 D C -0.113 176.140 176.300 -0.078 0.000 1.208 38 D CA -0.513 53.449 54.000 -0.063 0.000 1.088 38 D CB 1.031 41.801 40.800 -0.051 0.000 1.149 38 D HN 0.266 nan 8.370 nan 0.000 0.596 39 K N -0.131 120.225 120.400 -0.074 0.000 2.379 39 K HA 0.306 4.626 4.320 -0.000 0.000 0.284 39 K C 0.399 176.935 176.600 -0.105 0.000 1.044 39 K CA 0.307 56.542 56.287 -0.087 0.000 0.974 39 K CB 0.238 32.695 32.500 -0.071 0.000 0.962 39 K HN 0.601 nan 8.250 nan 0.000 0.474 40 G N 2.186 110.897 108.800 -0.147 0.000 2.212 40 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.255 40 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.255 40 G C -0.222 174.525 174.900 -0.255 0.000 1.062 40 G CA 0.112 45.091 45.100 -0.202 0.000 0.815 40 G HN 0.820 nan 8.290 nan 0.000 0.497 41 A N -0.381 122.294 122.820 -0.242 0.000 2.324 41 A HA 0.812 5.132 4.320 -0.000 0.000 0.330 41 A C -0.354 177.061 177.584 -0.282 0.000 1.165 41 A CA -0.750 51.173 52.037 -0.190 0.000 0.813 41 A CB 0.899 19.842 19.000 -0.095 0.000 1.197 41 A HN 0.601 nan 8.150 nan 0.000 0.484 42 Y N 1.915 122.162 120.300 -0.088 0.000 2.336 42 Y HA 0.298 4.848 4.550 -0.000 0.000 0.335 42 Y C 1.384 177.194 175.900 -0.150 0.000 1.046 42 Y CA -0.047 57.973 58.100 -0.133 0.000 1.198 42 Y CB 1.297 39.693 38.460 -0.107 0.000 1.182 42 Y HN 0.384 nan 8.280 nan 0.000 0.502 43 V N 3.307 123.151 119.914 -0.116 0.000 2.256 43 V HA -0.111 4.009 4.120 -0.000 0.000 0.240 43 V C -0.108 175.992 176.094 0.011 0.000 1.036 43 V CA 1.115 63.324 62.300 -0.153 0.000 1.008 43 V CB -0.338 31.315 31.823 -0.283 0.000 0.648 43 V HN 0.637 nan 8.190 nan 0.000 0.453 44 F N 0.439 120.322 119.950 -0.111 0.000 2.574 44 F HA 0.719 5.246 4.527 -0.000 0.000 0.313 44 F C -0.394 175.297 175.800 -0.180 0.000 1.130 44 F CA -1.759 56.177 58.000 -0.107 0.000 0.936 44 F CB 0.978 39.913 39.000 -0.108 0.000 1.219 44 F HN 0.095 nan 8.300 nan 0.000 0.445 45 R N 2.290 122.784 120.500 -0.010 0.000 2.500 45 R HA 0.384 4.724 4.340 -0.000 0.000 0.275 45 R C -0.630 175.684 176.300 0.022 0.000 1.051 45 R CA -0.815 55.234 56.100 -0.084 0.000 1.088 45 R CB 1.347 31.586 30.300 -0.101 0.000 1.063 45 R HN 0.947 nan 8.270 nan 0.000 0.511 46 Q N 0.588 120.392 119.800 0.007 0.000 2.297 46 Q HA 0.220 4.560 4.340 -0.000 0.000 0.267 46 Q C 0.382 176.455 176.000 0.122 0.000 1.006 46 Q CA 1.245 57.123 55.803 0.125 0.000 0.896 46 Q CB 0.603 29.396 28.738 0.091 0.000 1.186 46 Q HN 0.982 nan 8.270 nan 0.000 0.392 47 G N 3.163 112.068 108.800 0.175 0.000 2.317 47 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.227 47 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.227 47 G C 0.235 175.210 174.900 0.125 0.000 1.042 47 G CA 0.227 45.401 45.100 0.123 0.000 0.623 47 G HN 0.668 nan 8.290 nan 0.000 0.509 48 E N 2.886 123.168 120.200 0.137 0.000 2.451 48 E HA 0.427 4.777 4.350 -0.000 0.000 0.256 48 E C -2.003 174.699 176.600 0.171 0.000 1.294 48 E CA -1.047 55.433 56.400 0.134 0.000 1.005 48 E CB 0.239 30.013 29.700 0.123 0.000 0.990 48 E HN 0.273 nan 8.360 nan 0.000 0.505 49 P HA 0.168 nan 4.420 nan 0.000 0.276 49 P C -1.528 175.918 177.300 0.242 0.000 1.264 49 P CA -0.009 63.224 63.100 0.221 0.000 0.769 49 P CB 0.854 32.684 31.700 0.215 0.000 0.840 50 A N 4.277 127.153 122.820 0.094 0.000 2.288 50 A HA 0.569 4.889 4.320 -0.000 0.000 0.320 50 A C -0.068 177.214 177.584 -0.504 0.000 1.217 50 A CA -0.350 51.670 52.037 -0.028 0.000 0.840 50 A CB 0.471 19.475 19.000 0.007 0.000 1.179 50 A HN 0.671 nan 8.150 nan 0.000 0.504 51 H N 0.988 120.064 119.070 0.010 0.000 3.856 51 H HA 0.401 4.957 4.556 -0.000 0.000 0.202 51 H C -0.679 174.611 175.328 -0.063 0.000 1.203 51 H CA 0.467 56.499 56.048 -0.026 0.000 1.280 51 H CB 0.242 30.000 29.762 -0.007 0.000 2.859 51 H HN 1.132 nan 8.280 nan 0.000 0.526 52 A N 1.373 124.153 122.820 -0.068 0.000 2.549 52 A HA 0.397 4.716 4.320 -0.000 0.000 0.306 52 A C -1.073 176.234 177.584 -0.462 0.000 1.053 52 A CA -0.887 51.002 52.037 -0.247 0.000 0.892 52 A CB 0.207 19.008 19.000 -0.332 0.000 1.329 52 A HN 0.244 nan 8.150 nan 0.000 0.388 53 F N 1.005 120.689 119.950 -0.444 0.000 2.377 53 F HA 0.895 5.422 4.527 -0.000 0.000 0.328 53 F C -0.720 174.792 175.800 -0.480 0.000 1.094 53 F CA -1.107 56.632 58.000 -0.434 0.000 1.093 53 F CB 0.361 39.186 39.000 -0.291 0.000 1.214 53 F HN 0.458 nan 8.300 nan 0.000 0.518 54 Y N 1.482 121.627 120.300 -0.258 0.000 2.487 54 Y HA 0.464 5.014 4.550 -0.000 0.000 0.337 54 Y C -1.108 174.810 175.900 0.030 0.000 1.076 54 Y CA -1.182 56.801 58.100 -0.194 0.000 1.115 54 Y CB 1.565 39.856 38.460 -0.282 0.000 1.235 54 Y HN 0.719 nan 8.280 nan 0.000 0.468 55 Y N 3.073 123.552 120.300 0.298 0.000 2.326 55 Y HA 0.555 5.105 4.550 -0.000 0.000 0.331 55 Y C -1.628 174.483 175.900 0.351 0.000 0.962 55 Y CA -1.252 57.029 58.100 0.301 0.000 1.167 55 Y CB 0.904 39.533 38.460 0.281 0.000 1.148 55 Y HN 0.632 nan 8.280 nan 0.000 0.463 56 L N 6.971 128.083 121.223 -0.185 0.000 2.326 56 L HA 0.362 4.702 4.340 -0.000 0.000 0.278 56 L C -0.566 176.067 176.870 -0.395 0.000 1.092 56 L CA 0.240 55.006 54.840 -0.122 0.000 0.810 56 L CB 0.990 43.080 42.059 0.051 0.000 1.153 56 L HN 0.829 nan 8.230 nan 0.000 0.439 57 I N 1.547 122.043 120.570 -0.124 0.000 3.194 57 I HA 0.228 4.398 4.170 -0.000 0.000 0.271 57 I C 0.370 176.476 176.117 -0.018 0.000 1.150 57 I CA 0.651 61.926 61.300 -0.040 0.000 1.440 57 I CB -0.283 37.791 38.000 0.124 0.000 1.276 57 I HN 0.666 nan 8.210 nan 0.000 0.457 58 S N -0.027 115.663 115.700 -0.017 0.000 2.575 58 S HA 0.848 5.318 4.470 -0.000 0.000 0.278 58 S C -0.227 174.356 174.600 -0.028 0.000 1.139 58 S CA -0.119 58.069 58.200 -0.019 0.000 0.954 58 S CB 1.665 64.855 63.200 -0.018 0.000 1.054 58 S HN 0.843 nan 8.310 nan 0.000 0.483 59 G N 0.128 108.910 108.800 -0.030 0.000 2.352 59 G HA2 0.246 4.206 3.960 -0.000 0.000 0.324 59 G HA3 0.246 4.206 3.960 -0.000 0.000 0.324 59 G C -0.882 173.990 174.900 -0.046 0.000 1.249 59 G CA -0.300 44.776 45.100 -0.041 0.000 1.053 59 G HN 1.926 nan 8.290 nan 0.000 0.492 60 C N -0.187 119.074 119.300 -0.065 0.000 2.608 60 C HA 0.761 5.221 4.460 -0.000 0.000 0.325 60 C C -0.537 174.376 174.990 -0.128 0.000 1.147 60 C CA -0.115 58.855 59.018 -0.081 0.000 1.359 60 C CB 0.611 28.312 27.740 -0.066 0.000 1.912 60 C HN 1.214 nan 8.230 nan 0.000 0.466 61 V N 6.978 126.777 119.914 -0.191 0.000 2.487 61 V HA 0.517 4.637 4.120 -0.000 0.000 0.298 61 V C -0.225 175.678 176.094 -0.319 0.000 1.028 61 V CA -0.487 61.631 62.300 -0.303 0.000 0.860 61 V CB 1.788 33.314 31.823 -0.495 0.000 0.991 61 V HN 0.901 nan 8.190 nan 0.000 0.427 62 K N 4.544 124.807 120.400 -0.228 0.000 2.118 62 K HA 0.728 5.048 4.320 -0.000 0.000 0.254 62 K C -0.137 176.333 176.600 -0.218 0.000 0.961 62 K CA -0.730 55.481 56.287 -0.126 0.000 0.876 62 K CB 2.386 34.912 32.500 0.043 0.000 1.077 62 K HN 0.422 nan 8.250 nan 0.000 0.440 63 I N 0.400 120.853 120.570 -0.195 0.000 2.962 63 I HA 0.035 4.204 4.170 -0.000 0.000 0.246 63 I C -0.070 175.650 176.117 -0.661 0.000 1.091 63 I CA -0.240 60.829 61.300 -0.386 0.000 1.469 63 I CB -0.210 37.714 38.000 -0.126 0.000 1.324 63 I HN 0.885 nan 8.210 nan 0.000 0.461 64 Y N 1.561 121.847 120.300 -0.025 0.000 2.511 64 Y HA -0.298 4.252 4.550 -0.000 0.000 0.317 64 Y C -0.277 175.634 175.900 0.018 0.000 1.694 64 Y CA -0.523 57.574 58.100 -0.006 0.000 1.421 64 Y CB -0.768 37.676 38.460 -0.027 0.000 2.057 64 Y HN 0.178 nan 8.280 nan 0.000 0.257 65 R N 1.194 121.869 120.500 0.293 0.000 2.939 65 R HA 0.802 5.141 4.340 -0.000 0.000 0.254 65 R C -0.829 175.629 176.300 0.263 0.000 1.123 65 R CA -0.774 55.449 56.100 0.205 0.000 1.020 65 R CB 1.317 31.692 30.300 0.125 0.000 1.206 65 R HN 0.845 nan 8.270 nan 0.000 0.491 66 L N -1.788 119.539 121.223 0.174 0.000 2.804 66 L HA 0.339 4.679 4.340 -0.000 0.000 0.294 66 L C 0.471 177.392 176.870 0.085 0.000 1.355 66 L CA -0.412 54.509 54.840 0.134 0.000 0.749 66 L CB 0.283 42.434 42.059 0.153 0.000 1.103 66 L HN 0.676 nan 8.230 nan 0.000 0.542 67 T N -3.448 111.151 114.554 0.076 0.000 2.976 67 T HA 0.369 4.719 4.350 -0.000 0.000 0.257 67 T C -0.501 174.225 174.700 0.043 0.000 1.051 67 T CA 0.379 62.513 62.100 0.056 0.000 1.141 67 T CB -1.016 67.885 68.868 0.055 0.000 0.881 67 T HN 0.401 nan 8.240 nan 0.000 0.461 68 P HA 0.334 nan 4.420 nan 0.000 0.323 68 P C -0.371 176.943 177.300 0.023 0.000 1.309 68 P CA -0.701 62.416 63.100 0.029 0.000 0.739 68 P CB 0.298 32.014 31.700 0.027 0.000 1.454 69 E N 0.642 120.851 120.200 0.016 0.000 2.443 69 E HA 0.279 4.629 4.350 -0.000 0.000 0.310 69 E C 0.845 177.450 176.600 0.008 0.000 1.202 69 E CA 0.121 56.528 56.400 0.011 0.000 1.301 69 E CB -1.220 28.485 29.700 0.008 0.000 1.104 69 E HN 0.633 nan 8.360 nan 0.000 0.487 70 G N 1.671 110.478 108.800 0.012 0.000 2.569 70 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.259 70 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.259 70 G C -0.160 174.739 174.900 -0.001 0.000 1.263 70 G CA -0.226 44.878 45.100 0.006 0.000 0.928 70 G HN 0.492 nan 8.290 nan 0.000 0.572 71 Q N -1.173 118.616 119.800 -0.019 0.000 0.539 71 Q HA -0.164 4.175 4.340 -0.000 0.000 0.301 71 Q C 0.076 176.040 176.000 -0.060 0.000 1.082 71 Q CA 1.840 57.620 55.803 -0.038 0.000 0.356 71 Q CB -1.130 27.593 28.738 -0.025 0.000 5.437 71 Q HN 1.479 nan 8.270 nan 0.000 0.331 72 E N 0.767 120.915 120.200 -0.087 0.000 2.343 72 E HA 0.372 4.722 4.350 -0.000 0.000 0.260 72 E C -1.100 175.462 176.600 -0.063 0.000 0.908 72 E CA -0.365 55.948 56.400 -0.144 0.000 0.814 72 E CB 0.761 30.252 29.700 -0.349 0.000 1.302 72 E HN 0.392 nan 8.360 nan 0.000 0.408 73 K N 5.123 125.539 120.400 0.027 0.000 2.263 73 K HA 0.393 4.713 4.320 -0.000 0.000 0.272 73 K C -0.112 176.555 176.600 0.110 0.000 1.033 73 K CA -0.769 55.550 56.287 0.054 0.000 0.884 73 K CB 0.993 33.528 32.500 0.058 0.000 1.107 73 K HN 0.267 nan 8.250 nan 0.000 0.460 74 I N 4.843 125.462 120.570 0.082 0.000 2.471 74 I HA -0.022 4.147 4.170 -0.000 0.000 0.286 74 I C 0.927 177.092 176.117 0.081 0.000 1.079 74 I CA -0.424 60.939 61.300 0.104 0.000 1.398 74 I CB 0.601 38.638 38.000 0.061 0.000 1.403 74 I HN 0.743 nan 8.210 nan 0.000 0.530 75 L N 5.243 126.519 121.223 0.088 0.000 2.200 75 L HA 0.128 4.468 4.340 -0.000 0.000 0.200 75 L C 0.738 177.646 176.870 0.062 0.000 1.072 75 L CA 1.063 55.947 54.840 0.072 0.000 0.787 75 L CB -0.209 41.899 42.059 0.081 0.000 0.957 75 L HN 0.742 nan 8.230 nan 0.000 0.459 76 E N -1.557 118.679 120.200 0.060 0.000 2.363 76 E HA 0.505 4.854 4.350 -0.000 0.000 0.281 76 E C -1.554 175.064 176.600 0.029 0.000 0.953 76 E CA -0.721 55.711 56.400 0.053 0.000 0.778 76 E CB 2.058 31.804 29.700 0.076 0.000 1.220 76 E HN -0.245 nan 8.360 nan 0.000 0.431 77 V N 2.052 121.978 119.914 0.021 0.000 2.427 77 V HA 0.373 4.493 4.120 -0.000 0.000 0.286 77 V C -0.202 175.891 176.094 -0.002 0.000 1.034 77 V CA -0.414 61.882 62.300 -0.007 0.000 0.893 77 V CB 1.613 33.433 31.823 -0.005 0.000 0.982 77 V HN 0.792 nan 8.190 nan 0.000 0.452 78 T N 5.207 119.732 114.554 -0.050 0.000 2.767 78 T HA 0.435 4.785 4.350 -0.000 0.000 0.284 78 T C -0.039 174.653 174.700 -0.014 0.000 0.973 78 T CA -0.445 61.647 62.100 -0.015 0.000 0.996 78 T CB 0.785 69.597 68.868 -0.094 0.000 0.927 78 T HN 0.656 nan 8.240 nan 0.000 0.456 79 N N 1.504 120.224 118.700 0.034 0.000 2.776 79 N HA 0.333 5.072 4.740 -0.000 0.000 0.319 79 N C 0.018 175.544 175.510 0.027 0.000 1.316 79 N CA -0.984 52.080 53.050 0.022 0.000 0.890 79 N CB 0.492 38.997 38.487 0.031 0.000 1.165 79 N HN 0.718 nan 8.380 nan 0.000 0.596 80 E N -0.067 120.143 120.200 0.016 0.000 2.390 80 E HA 0.241 4.591 4.350 -0.000 0.000 0.261 80 E C -0.654 175.961 176.600 0.025 0.000 1.076 80 E CA -0.380 56.019 56.400 -0.002 0.000 0.905 80 E CB 0.715 30.420 29.700 0.008 0.000 0.984 80 E HN 0.377 nan 8.360 nan 0.000 0.427 81 R N 0.378 120.861 120.500 -0.028 0.000 3.770 81 R HA -0.211 4.129 4.340 -0.000 0.000 0.305 81 R C -1.040 175.386 176.300 0.210 0.000 1.184 81 R CA 0.996 57.156 56.100 0.100 0.000 0.823 81 R CB -2.271 28.139 30.300 0.183 0.000 1.285 81 R HN 0.729 nan 8.270 nan 0.000 0.499 82 N N -0.737 118.023 118.700 0.100 0.000 2.264 82 N HA 0.302 5.042 4.740 -0.000 0.000 0.288 82 N C -0.634 175.043 175.510 0.278 0.000 1.094 82 N CA -0.554 52.658 53.050 0.271 0.000 0.817 82 N CB 1.958 40.584 38.487 0.231 0.000 1.604 82 N HN 0.122 nan 8.380 nan 0.000 0.473 83 T N -0.947 113.860 114.554 0.421 0.000 2.929 83 T HA 0.730 5.080 4.350 -0.000 0.000 0.284 83 T C -0.580 174.386 174.700 0.444 0.000 1.014 83 T CA -0.629 61.708 62.100 0.395 0.000 1.051 83 T CB 0.522 69.602 68.868 0.354 0.000 1.028 83 T HN 0.393 nan 8.240 nan 0.000 0.485 84 F N -0.879 119.265 119.950 0.324 0.000 2.599 84 F HA 0.763 5.290 4.527 -0.000 0.000 0.311 84 F C 0.328 176.344 175.800 0.359 0.000 1.076 84 F CA -1.022 57.161 58.000 0.304 0.000 0.937 84 F CB 1.064 40.230 39.000 0.277 0.000 1.282 84 F HN 1.094 nan 8.300 nan 0.000 0.460 85 A N 1.148 124.226 122.820 0.430 0.000 2.846 85 A HA -0.248 4.072 4.320 -0.000 0.000 0.287 85 A C 0.976 178.616 177.584 0.093 0.000 1.469 85 A CA 1.247 53.472 52.037 0.313 0.000 0.757 85 A CB -2.570 16.714 19.000 0.474 0.000 1.033 85 A HN 1.060 nan 8.150 nan 0.000 0.516 86 E N -1.147 119.091 120.200 0.063 0.000 2.447 86 E HA 0.420 4.769 4.350 -0.000 0.000 0.195 86 E C 1.408 177.954 176.600 -0.090 0.000 1.028 86 E CA 0.584 56.912 56.400 -0.121 0.000 0.876 86 E CB -0.047 29.570 29.700 -0.138 0.000 0.885 86 E HN 1.210 nan 8.360 nan 0.000 0.500 87 A N 1.059 123.909 122.820 0.050 0.000 2.251 87 A HA 0.145 4.465 4.320 -0.000 0.000 0.209 87 A C 1.912 179.514 177.584 0.029 0.000 1.187 87 A CA 0.035 52.184 52.037 0.187 0.000 0.823 87 A CB -0.199 18.893 19.000 0.153 0.000 0.846 87 A HN 0.117 nan 8.150 nan 0.000 0.486 88 M N -0.793 118.718 119.600 -0.149 0.000 2.394 88 M HA 0.033 4.512 4.480 -0.000 0.000 0.264 88 M C 1.844 177.971 176.300 -0.288 0.000 1.073 88 M CA 1.139 56.285 55.300 -0.256 0.000 1.111 88 M CB -1.120 31.255 32.600 -0.374 0.000 1.401 88 M HN 0.493 nan 8.290 nan 0.000 0.448 89 M N -1.073 118.260 119.600 -0.445 0.000 2.229 89 M HA -0.127 4.353 4.480 -0.000 0.000 0.264 89 M C 1.514 177.493 176.300 -0.535 0.000 1.063 89 M CA 1.559 56.518 55.300 -0.568 0.000 1.114 89 M CB -0.376 31.708 32.600 -0.860 0.000 1.387 89 M HN 0.113 nan 8.290 nan 0.000 0.420 90 F N -0.813 119.094 119.950 -0.071 0.000 2.530 90 F HA 0.224 4.751 4.527 -0.000 0.000 0.292 90 F C 0.866 176.635 175.800 -0.053 0.000 1.109 90 F CA -0.189 57.781 58.000 -0.051 0.000 1.450 90 F CB -0.201 38.768 39.000 -0.052 0.000 1.114 90 F HN -0.063 nan 8.300 nan 0.000 0.560 91 M N 1.937 121.579 119.600 0.071 0.000 2.220 91 M HA 0.043 4.523 4.480 -0.000 0.000 0.343 91 M C -0.384 175.898 176.300 -0.030 0.000 1.470 91 M CA 0.039 55.346 55.300 0.012 0.000 1.161 91 M CB 0.190 32.772 32.600 -0.031 0.000 1.737 91 M HN -0.078 nan 8.290 nan 0.000 0.464 92 D N 3.746 124.143 120.400 -0.005 0.000 2.745 92 D HA 0.041 4.681 4.640 -0.000 0.000 0.229 92 D C -0.058 176.231 176.300 -0.018 0.000 1.088 92 D CA 0.368 54.364 54.000 -0.006 0.000 1.054 92 D CB -0.282 40.526 40.800 0.012 0.000 1.132 92 D HN 0.531 nan 8.370 nan 0.000 0.464 93 T N -2.030 112.492 114.554 -0.052 0.000 2.879 93 T HA 0.378 4.728 4.350 -0.000 0.000 0.290 93 T C -1.979 172.669 174.700 -0.086 0.000 0.993 93 T CA -1.546 60.522 62.100 -0.055 0.000 0.975 93 T CB 2.758 71.585 68.868 -0.068 0.000 0.981 93 T HN -0.170 nan 8.240 nan 0.000 0.439 94 P HA 0.097 nan 4.420 nan 0.000 0.241 94 P C -0.295 176.996 177.300 -0.015 0.000 1.191 94 P CA 0.003 63.109 63.100 0.010 0.000 0.771 94 P CB 0.138 31.910 31.700 0.119 0.000 0.929 95 N N -0.989 117.699 118.700 -0.019 0.000 2.404 95 N HA 0.280 5.020 4.740 -0.000 0.000 0.297 95 N C -1.074 174.450 175.510 0.024 0.000 1.163 95 N CA -0.779 52.294 53.050 0.038 0.000 0.864 95 N CB 1.035 39.560 38.487 0.063 0.000 1.247 95 N HN -0.128 nan 8.380 nan 0.000 0.510 96 Y N 0.855 121.178 120.300 0.039 0.000 2.319 96 Y HA 0.057 4.606 4.550 -0.000 0.000 0.328 96 Y C 1.543 177.503 175.900 0.099 0.000 1.133 96 Y CA -0.311 57.841 58.100 0.086 0.000 1.265 96 Y CB 0.877 39.469 38.460 0.220 0.000 1.218 96 Y HN 0.398 nan 8.280 nan 0.000 0.508 97 V N 1.308 121.339 119.914 0.196 0.000 2.788 97 V HA 0.349 4.468 4.120 -0.000 0.000 0.251 97 V C 0.616 176.893 176.094 0.304 0.000 1.068 97 V CA 1.002 63.413 62.300 0.184 0.000 1.090 97 V CB -0.818 31.038 31.823 0.056 0.000 0.710 97 V HN 0.682 nan 8.190 nan 0.000 0.467 98 A N -0.506 122.656 122.820 0.570 0.000 2.569 98 A HA 0.772 5.092 4.320 -0.000 0.000 0.290 98 A C -0.051 177.570 177.584 0.061 0.000 1.136 98 A CA -0.126 52.081 52.037 0.283 0.000 0.710 98 A CB 1.201 20.337 19.000 0.226 0.000 1.303 98 A HN 0.205 nan 8.150 nan 0.000 0.413 99 T N 0.239 114.641 114.554 -0.254 0.000 2.852 99 T HA 0.724 5.074 4.350 -0.000 0.000 0.281 99 T C 0.061 174.227 174.700 -0.890 0.000 0.993 99 T CA 0.435 62.229 62.100 -0.511 0.000 0.933 99 T CB 1.217 69.853 68.868 -0.387 0.000 1.187 99 T HN 1.790 nan 8.240 nan 0.000 0.559 100 A N 0.807 123.119 122.820 -0.848 0.000 2.488 100 A HA 0.687 5.007 4.320 -0.000 0.000 0.295 100 A C -1.168 176.146 177.584 -0.450 0.000 1.045 100 A CA -0.612 50.915 52.037 -0.850 0.000 0.703 100 A CB 1.606 19.768 19.000 -1.398 0.000 1.271 100 A HN 0.673 nan 8.150 nan 0.000 0.400 101 Q N 1.170 120.748 119.800 -0.369 0.000 2.391 101 Q HA 0.695 5.035 4.340 -0.000 0.000 0.279 101 Q C -1.404 174.446 176.000 -0.251 0.000 1.028 101 Q CA -0.591 55.023 55.803 -0.315 0.000 0.836 101 Q CB 2.248 30.843 28.738 -0.239 0.000 1.414 101 Q HN 1.583 nan 8.270 nan 0.000 0.397 102 A N 2.197 124.867 122.820 -0.250 0.000 2.304 102 A HA 0.519 4.839 4.320 -0.000 0.000 0.323 102 A C 0.643 178.130 177.584 -0.160 0.000 1.195 102 A CA -0.277 51.645 52.037 -0.191 0.000 0.826 102 A CB 0.925 19.825 19.000 -0.166 0.000 1.184 102 A HN 0.838 nan 8.150 nan 0.000 0.496 103 V N 1.454 121.291 119.914 -0.128 0.000 2.871 103 V HA 0.196 4.316 4.120 -0.000 0.000 0.256 103 V C 0.661 176.699 176.094 -0.093 0.000 1.082 103 V CA 1.254 63.489 62.300 -0.107 0.000 1.105 103 V CB -1.488 30.282 31.823 -0.088 0.000 0.713 103 V HN 1.185 nan 8.190 nan 0.000 0.473 104 V N -5.259 114.601 119.914 -0.090 0.000 2.925 104 V HA 0.685 4.805 4.120 -0.000 0.000 0.311 104 V C -3.137 172.912 176.094 -0.076 0.000 1.104 104 V CA -2.907 59.348 62.300 -0.074 0.000 0.954 104 V CB 1.290 33.077 31.823 -0.060 0.000 1.022 104 V HN 0.048 nan 8.190 nan 0.000 0.427 105 P HA 0.189 nan 4.420 nan 0.000 0.256 105 P C -0.343 176.919 177.300 -0.063 0.000 1.173 105 P CA 1.004 64.064 63.100 -0.066 0.000 0.768 105 P CB 0.163 31.829 31.700 -0.057 0.000 0.758 106 S N 2.314 117.973 115.700 -0.068 0.000 2.568 106 S HA 0.448 4.918 4.470 -0.000 0.000 0.293 106 S C -0.791 173.773 174.600 -0.060 0.000 1.089 106 S CA -0.764 57.401 58.200 -0.059 0.000 0.945 106 S CB 1.907 65.073 63.200 -0.057 0.000 1.077 106 S HN 0.406 nan 8.310 nan 0.000 0.485 107 Q N 1.717 121.483 119.800 -0.056 0.000 2.322 107 Q HA 0.651 4.990 4.340 -0.000 0.000 0.265 107 Q C -1.994 173.976 176.000 -0.050 0.000 0.985 107 Q CA -0.667 55.086 55.803 -0.083 0.000 0.849 107 Q CB 0.570 29.242 28.738 -0.108 0.000 1.274 107 Q HN 0.470 nan 8.270 nan 0.000 0.449 108 L N 3.431 124.617 121.223 -0.063 0.000 2.388 108 L HA 0.542 4.882 4.340 -0.000 0.000 0.264 108 L C -0.970 175.882 176.870 -0.030 0.000 0.998 108 L CA -0.298 54.581 54.840 0.065 0.000 0.817 108 L CB 1.499 43.659 42.059 0.167 0.000 1.338 108 L HN 0.595 nan 8.230 nan 0.000 0.414 109 F N 0.894 120.930 119.950 0.144 0.000 2.379 109 F HA 0.528 5.055 4.527 -0.000 0.000 0.332 109 F C 0.788 176.513 175.800 -0.126 0.000 1.096 109 F CA -0.307 57.651 58.000 -0.070 0.000 1.105 109 F CB 1.182 40.071 39.000 -0.185 0.000 1.189 109 F HN 0.360 nan 8.300 nan 0.000 0.515 110 R N 3.903 124.308 120.500 -0.160 0.000 2.575 110 R HA 0.344 4.684 4.340 -0.000 0.000 0.281 110 R C -1.528 174.470 176.300 -0.503 0.000 1.272 110 R CA -0.425 55.496 56.100 -0.299 0.000 1.417 110 R CB -0.159 30.086 30.300 -0.092 0.000 1.121 110 R HN 0.454 nan 8.270 nan 0.000 0.583 111 F N 0.978 120.590 119.950 -0.563 0.000 2.456 111 F HA 0.141 4.668 4.527 -0.000 0.000 0.358 111 F C 1.252 176.698 175.800 -0.590 0.000 1.095 111 F CA 0.208 57.830 58.000 -0.630 0.000 1.216 111 F CB 1.434 39.796 39.000 -1.064 0.000 1.125 111 F HN 0.257 nan 8.300 nan 0.000 0.549 112 S N 2.343 117.999 115.700 -0.073 0.000 2.565 112 S HA 0.126 4.596 4.470 -0.000 0.000 0.276 112 S C 1.119 175.811 174.600 0.153 0.000 1.326 112 S CA -0.759 57.442 58.200 0.002 0.000 1.045 112 S CB 0.455 63.678 63.200 0.040 0.000 0.918 112 S HN 0.620 nan 8.310 nan 0.000 0.505 113 N N 3.587 122.373 118.700 0.144 0.000 2.173 113 N HA -0.009 4.731 4.740 -0.000 0.000 0.184 113 N C 1.540 177.139 175.510 0.149 0.000 1.025 113 N CA 1.014 54.166 53.050 0.171 0.000 0.852 113 N CB -0.306 38.220 38.487 0.064 0.000 0.998 113 N HN 0.654 nan 8.380 nan 0.000 0.427 114 K N 0.681 121.154 120.400 0.121 0.000 2.097 114 K HA 0.063 4.383 4.320 -0.000 0.000 0.205 114 K C 1.820 178.475 176.600 0.091 0.000 1.050 114 K CA 1.027 57.366 56.287 0.086 0.000 0.938 114 K CB -0.040 32.491 32.500 0.052 0.000 0.718 114 K HN 0.114 nan 8.250 nan 0.000 0.442 115 A N 0.006 122.896 122.820 0.116 0.000 1.969 115 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 115 A C 1.971 179.650 177.584 0.158 0.000 1.169 115 A CA 1.168 53.276 52.037 0.117 0.000 0.635 115 A CB -0.674 18.399 19.000 0.120 0.000 0.810 115 A HN 0.529 nan 8.150 nan 0.000 0.445 116 Y N 0.216 120.573 120.300 0.096 0.000 2.220 116 Y HA -0.035 4.515 4.550 -0.000 0.000 0.291 116 Y C 1.911 177.821 175.900 0.016 0.000 1.129 116 Y CA 1.534 59.688 58.100 0.089 0.000 1.161 116 Y CB -0.180 38.375 38.460 0.158 0.000 0.997 116 Y HN 0.207 nan 8.280 nan 0.000 0.522 117 L N -0.335 120.934 121.223 0.075 0.000 2.083 117 L HA -0.212 4.128 4.340 -0.000 0.000 0.209 117 L C 2.461 179.299 176.870 -0.052 0.000 1.083 117 L CA 1.369 56.200 54.840 -0.015 0.000 0.752 117 L CB -0.409 41.658 42.059 0.015 0.000 0.899 117 L HN 0.115 nan 8.230 nan 0.000 0.433 118 R N -0.550 119.935 120.500 -0.025 0.000 2.115 118 R HA -0.146 4.194 4.340 -0.000 0.000 0.230 118 R C 2.275 178.540 176.300 -0.059 0.000 1.111 118 R CA 1.064 57.147 56.100 -0.028 0.000 0.976 118 R CB -0.187 30.111 30.300 -0.003 0.000 0.870 118 R HN 0.471 nan 8.270 nan 0.000 0.445 119 Q N 0.254 119.994 119.800 -0.100 0.000 2.172 119 Q HA -0.059 4.281 4.340 -0.000 0.000 0.200 119 Q C 2.099 177.996 176.000 -0.172 0.000 0.964 119 Q CA 0.972 56.697 55.803 -0.129 0.000 0.855 119 Q CB 0.110 28.755 28.738 -0.155 0.000 0.918 119 Q HN 0.355 nan 8.270 nan 0.000 0.444 120 L N 0.111 121.192 121.223 -0.236 0.000 2.007 120 L HA -0.170 4.170 4.340 -0.000 0.000 0.205 120 L C 1.821 178.632 176.870 -0.099 0.000 1.073 120 L CA 0.826 55.549 54.840 -0.196 0.000 0.744 120 L CB -0.782 41.148 42.059 -0.215 0.000 0.898 120 L HN 0.283 nan 8.230 nan 0.000 0.435 121 Q N 0.133 119.891 119.800 -0.071 0.000 2.733 121 Q HA -0.409 3.931 4.340 -0.000 0.000 0.479 121 Q C 0.596 176.576 176.000 -0.035 0.000 0.487 121 Q CA 1.949 57.728 55.803 -0.039 0.000 1.014 121 Q CB -0.681 28.037 28.738 -0.032 0.000 1.835 121 Q HN 0.456 nan 8.270 nan 0.000 1.126 122 D N -1.454 118.927 120.400 -0.031 0.000 3.584 122 D HA -0.226 4.414 4.640 -0.000 0.000 0.153 122 D C 0.430 176.718 176.300 -0.020 0.000 0.949 122 D CA 1.841 55.825 54.000 -0.026 0.000 1.011 122 D CB -0.991 39.790 40.800 -0.032 0.000 0.476 122 D HN 0.459 nan 8.370 nan 0.000 0.460 123 N N -2.019 116.669 118.700 -0.020 0.000 2.400 123 N HA 0.180 4.920 4.740 -0.000 0.000 0.117 123 N C 1.355 176.855 175.510 -0.017 0.000 1.809 123 N CA 0.990 54.030 53.050 -0.016 0.000 1.267 123 N CB -0.599 37.880 38.487 -0.014 0.000 1.107 123 N HN 0.535 nan 8.380 nan 0.000 0.353 124 T N -1.335 113.209 114.554 -0.016 0.000 3.040 124 T HA 0.221 4.570 4.350 -0.000 0.000 0.252 124 T C -1.464 173.225 174.700 -0.019 0.000 1.064 124 T CA 0.141 62.231 62.100 -0.017 0.000 1.110 124 T CB -0.562 68.297 68.868 -0.015 0.000 0.921 124 T HN 0.028 nan 8.240 nan 0.000 0.480 125 P HA -0.099 nan 4.420 nan 0.000 0.206 125 P C 1.623 178.909 177.300 -0.023 0.000 1.142 125 P CA 1.185 64.273 63.100 -0.019 0.000 0.946 125 P CB -0.276 31.412 31.700 -0.020 0.000 0.777 126 L N -1.761 119.443 121.223 -0.032 0.000 2.141 126 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 126 L C 2.515 179.362 176.870 -0.038 0.000 1.094 126 L CA 1.411 56.226 54.840 -0.042 0.000 0.763 126 L CB -1.142 40.877 42.059 -0.067 0.000 0.908 126 L HN -0.024 nan 8.230 nan 0.000 0.437 127 A N 0.572 123.372 122.820 -0.032 0.000 1.858 127 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 127 A C 2.231 179.801 177.584 -0.023 0.000 1.190 127 A CA 1.519 53.541 52.037 -0.024 0.000 0.617 127 A CB -0.729 18.259 19.000 -0.020 0.000 0.827 127 A HN 0.354 nan 8.150 nan 0.000 0.443 128 L N -0.855 120.355 121.223 -0.022 0.000 2.093 128 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 128 L C 3.078 179.938 176.870 -0.016 0.000 1.085 128 L CA 0.848 55.676 54.840 -0.020 0.000 0.755 128 L CB -0.655 41.394 42.059 -0.017 0.000 0.904 128 L HN 0.442 nan 8.230 nan 0.000 0.435 129 A N 0.558 123.369 122.820 -0.015 0.000 1.917 129 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 129 A C 2.265 179.846 177.584 -0.005 0.000 1.182 129 A CA 1.637 53.668 52.037 -0.010 0.000 0.633 129 A CB -0.699 18.294 19.000 -0.011 0.000 0.819 129 A HN 0.379 nan 8.150 nan 0.000 0.448 130 L N -0.972 120.246 121.223 -0.008 0.000 2.109 130 L HA -0.106 4.233 4.340 -0.000 0.000 0.207 130 L C 2.380 179.249 176.870 -0.001 0.000 1.086 130 L CA 0.807 55.648 54.840 0.002 0.000 0.760 130 L CB -0.507 41.557 42.059 0.009 0.000 0.910 130 L HN 0.340 nan 8.230 nan 0.000 0.437 131 L N -0.313 120.900 121.223 -0.017 0.000 2.265 131 L HA -0.149 4.191 4.340 -0.000 0.000 0.215 131 L C 2.727 179.588 176.870 -0.014 0.000 1.117 131 L CA 0.796 55.620 54.840 -0.027 0.000 0.782 131 L CB -0.654 41.383 42.059 -0.036 0.000 0.914 131 L HN 0.226 nan 8.230 nan 0.000 0.441 132 A N -0.420 122.397 122.820 -0.006 0.000 1.898 132 A HA -0.088 4.232 4.320 -0.000 0.000 0.214 132 A C 2.309 179.897 177.584 0.007 0.000 1.183 132 A CA 0.967 53.004 52.037 0.000 0.000 0.622 132 A CB -0.108 18.891 19.000 -0.001 0.000 0.824 132 A HN 0.128 nan 8.150 nan 0.000 0.444 133 K N -0.146 120.261 120.400 0.012 0.000 2.228 133 K HA 0.127 4.447 4.320 -0.000 0.000 0.202 133 K C 1.752 178.350 176.600 -0.003 0.000 1.051 133 K CA 0.640 56.939 56.287 0.021 0.000 0.960 133 K CB -0.380 32.148 32.500 0.047 0.000 0.743 133 K HN 0.504 nan 8.250 nan 0.000 0.458 134 L N 1.283 122.496 121.223 -0.018 0.000 2.156 134 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 134 L C 2.474 179.296 176.870 -0.079 0.000 1.095 134 L CA 1.185 55.974 54.840 -0.084 0.000 0.770 134 L CB -0.415 41.605 42.059 -0.064 0.000 0.914 134 L HN 0.166 nan 8.230 nan 0.000 0.439 135 S N -1.390 114.299 115.700 -0.018 0.000 2.377 135 S HA -0.149 4.321 4.470 -0.000 0.000 0.223 135 S C 2.092 176.784 174.600 0.154 0.000 1.030 135 S CA 1.069 59.296 58.200 0.045 0.000 0.970 135 S CB -0.884 62.362 63.200 0.078 0.000 0.830 135 S HN 0.512 nan 8.310 nan 0.000 0.473 136 T N 0.423 115.034 114.554 0.094 0.000 2.821 136 T HA -0.029 4.321 4.350 -0.000 0.000 0.267 136 T C 1.919 176.659 174.700 0.067 0.000 1.046 136 T CA 1.110 63.266 62.100 0.093 0.000 1.139 136 T CB -0.478 68.409 68.868 0.032 0.000 0.871 136 T HN 0.420 nan 8.240 nan 0.000 0.454 137 R N 0.379 120.876 120.500 -0.004 0.000 2.115 137 R HA 0.166 4.506 4.340 -0.000 0.000 0.230 137 R C 2.480 178.743 176.300 -0.062 0.000 1.111 137 R CA 0.778 56.847 56.100 -0.052 0.000 0.976 137 R CB -0.422 29.786 30.300 -0.154 0.000 0.870 137 R HN 0.420 nan 8.270 nan 0.000 0.445 138 L N -0.466 120.706 121.223 -0.086 0.000 2.027 138 L HA -0.204 4.136 4.340 -0.000 0.000 0.206 138 L C 2.405 179.196 176.870 -0.132 0.000 1.074 138 L CA 1.221 55.976 54.840 -0.141 0.000 0.745 138 L CB -0.526 41.403 42.059 -0.216 0.000 0.898 138 L HN 0.361 nan 8.230 nan 0.000 0.433 139 H N -0.346 118.700 119.070 -0.040 0.000 2.387 139 H HA -0.181 4.375 4.556 -0.000 0.000 0.299 139 H C 2.209 177.526 175.328 -0.019 0.000 1.090 139 H CA 1.477 57.510 56.048 -0.026 0.000 1.332 139 H CB 0.020 29.768 29.762 -0.023 0.000 1.386 139 H HN 0.506 nan 8.280 nan 0.000 0.516 140 Q N 0.240 120.097 119.800 0.095 0.000 2.224 140 Q HA -0.058 4.282 4.340 -0.000 0.000 0.203 140 Q C 2.282 178.297 176.000 0.025 0.000 0.970 140 Q CA 0.651 56.485 55.803 0.051 0.000 0.865 140 Q CB 0.177 28.937 28.738 0.037 0.000 0.922 140 Q HN 0.372 nan 8.270 nan 0.000 0.445 141 R N -0.100 120.402 120.500 0.003 0.000 2.140 141 R HA 0.075 4.415 4.340 -0.000 0.000 0.213 141 R C 2.129 178.423 176.300 -0.010 0.000 1.059 141 R CA 0.530 56.625 56.100 -0.008 0.000 1.000 141 R CB 0.098 30.381 30.300 -0.027 0.000 0.910 141 R HN 0.251 nan 8.270 nan 0.000 0.455 142 I N 1.081 121.638 120.570 -0.022 0.000 2.315 142 I HA -0.240 3.930 4.170 -0.000 0.000 0.248 142 I C 1.268 177.389 176.117 0.005 0.000 1.117 142 I CA 1.180 62.467 61.300 -0.022 0.000 1.404 142 I CB -0.264 37.704 38.000 -0.053 0.000 1.071 142 I HN 0.052 nan 8.210 nan 0.000 0.419 143 D N 0.857 121.271 120.400 0.023 0.000 2.178 143 D HA -0.157 4.482 4.640 -0.000 0.000 0.202 143 D C 2.040 178.354 176.300 0.024 0.000 0.974 143 D CA 1.034 55.052 54.000 0.029 0.000 0.841 143 D CB -0.150 40.672 40.800 0.038 0.000 0.953 143 D HN 0.416 nan 8.370 nan 0.000 0.478 144 E N -0.107 120.105 120.200 0.021 0.000 2.152 144 E HA -0.052 4.298 4.350 -0.000 0.000 0.192 144 E C 2.148 178.761 176.600 0.020 0.000 0.983 144 E CA 0.375 56.788 56.400 0.022 0.000 0.818 144 E CB 0.109 29.821 29.700 0.020 0.000 0.758 144 E HN 0.315 nan 8.360 nan 0.000 0.467 145 I N 0.987 121.566 120.570 0.014 0.000 2.406 145 I HA -0.184 3.986 4.170 -0.000 0.000 0.249 145 I C 2.030 178.156 176.117 0.016 0.000 1.122 145 I CA 0.915 62.223 61.300 0.013 0.000 1.431 145 I CB -0.094 37.909 38.000 0.004 0.000 1.087 145 I HN 0.028 nan 8.210 nan 0.000 0.424 146 E N 0.436 120.645 120.200 0.016 0.000 2.150 146 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 146 E C 2.188 178.802 176.600 0.023 0.000 0.985 146 E CA 1.929 58.340 56.400 0.018 0.000 0.814 146 E CB -0.091 29.620 29.700 0.018 0.000 0.752 146 E HN 0.620 nan 8.360 nan 0.000 0.466 147 T N -0.635 113.935 114.554 0.027 0.000 2.852 147 T HA -0.005 4.345 4.350 -0.000 0.000 0.256 147 T C 2.050 176.775 174.700 0.042 0.000 1.038 147 T CA 0.321 62.441 62.100 0.033 0.000 1.141 147 T CB -0.373 68.514 68.868 0.033 0.000 0.869 147 T HN 0.032 nan 8.240 nan 0.000 0.439 148 L N 1.365 122.612 121.223 0.040 0.000 2.141 148 L HA -0.007 4.333 4.340 -0.000 0.000 0.209 148 L C 3.173 180.073 176.870 0.050 0.000 1.094 148 L CA 1.188 56.057 54.840 0.048 0.000 0.763 148 L CB -0.678 41.403 42.059 0.036 0.000 0.908 148 L HN 0.361 nan 8.230 nan 0.000 0.437 149 S N 0.202 115.924 115.700 0.036 0.000 2.382 149 S HA -0.109 4.361 4.470 -0.000 0.000 0.228 149 S C 1.941 176.564 174.600 0.039 0.000 1.027 149 S CA 1.109 59.328 58.200 0.032 0.000 0.991 149 S CB -0.098 63.115 63.200 0.021 0.000 0.823 149 S HN 0.324 nan 8.310 nan 0.000 0.469 150 L N 0.430 121.676 121.223 0.038 0.000 2.240 150 L HA 0.070 4.410 4.340 -0.000 0.000 0.211 150 L C 2.585 179.484 176.870 0.048 0.000 1.106 150 L CA 0.825 55.686 54.840 0.034 0.000 0.793 150 L CB -0.243 41.831 42.059 0.025 0.000 0.927 150 L HN 0.222 nan 8.230 nan 0.000 0.446 151 K N 0.324 120.771 120.400 0.078 0.000 2.001 151 K HA -0.118 4.202 4.320 -0.000 0.000 0.208 151 K C 1.774 178.524 176.600 0.249 0.000 1.048 151 K CA 1.685 58.058 56.287 0.144 0.000 0.932 151 K CB -0.163 32.441 32.500 0.174 0.000 0.715 151 K HN 0.335 nan 8.250 nan 0.000 0.437 152 N N 0.421 119.227 118.700 0.177 0.000 2.223 152 N HA -0.145 4.594 4.740 -0.000 0.000 0.185 152 N C 1.674 177.259 175.510 0.126 0.000 1.016 152 N CA 0.790 53.931 53.050 0.152 0.000 0.863 152 N CB -0.008 38.520 38.487 0.069 0.000 0.983 152 N HN 0.186 nan 8.380 nan 0.000 0.429 153 A N 0.540 123.411 122.820 0.085 0.000 1.897 153 A HA -0.126 4.194 4.320 -0.000 0.000 0.215 153 A C 2.360 179.972 177.584 0.046 0.000 1.181 153 A CA 1.806 53.880 52.037 0.062 0.000 0.620 153 A CB -1.018 18.008 19.000 0.043 0.000 0.821 153 A HN 0.442 nan 8.150 nan 0.000 0.443 154 T N -3.442 111.124 114.554 0.019 0.000 2.857 154 T HA -0.126 4.223 4.350 -0.000 0.000 0.266 154 T C 1.805 176.479 174.700 -0.043 0.000 1.048 154 T CA 1.338 63.409 62.100 -0.048 0.000 1.139 154 T CB -0.638 68.171 68.868 -0.098 0.000 0.874 154 T HN 0.556 nan 8.240 nan 0.000 0.455 155 H N 1.807 120.904 119.070 0.045 0.000 2.321 155 H HA 0.115 4.671 4.556 -0.000 0.000 0.300 155 H C 2.607 177.976 175.328 0.069 0.000 1.087 155 H CA 1.486 57.568 56.048 0.057 0.000 1.319 155 H CB -0.062 29.730 29.762 0.050 0.000 1.379 155 H HN 0.417 nan 8.280 nan 0.000 0.501 156 R N 0.257 120.872 120.500 0.192 0.000 2.189 156 R HA -0.053 4.287 4.340 -0.000 0.000 0.223 156 R C 2.311 178.712 176.300 0.168 0.000 1.092 156 R CA 0.701 56.896 56.100 0.158 0.000 0.989 156 R CB 0.080 30.444 30.300 0.106 0.000 0.876 156 R HN 0.091 nan 8.270 nan 0.000 0.457 157 V N -0.121 119.864 119.914 0.119 0.000 2.446 157 V HA -0.126 3.994 4.120 -0.000 0.000 0.244 157 V C 2.183 178.344 176.094 0.112 0.000 1.039 157 V CA 1.139 63.495 62.300 0.093 0.000 1.045 157 V CB 0.019 31.808 31.823 -0.056 0.000 0.681 157 V HN 0.062 nan 8.190 nan 0.000 0.459 158 V N 0.004 119.965 119.914 0.079 0.000 2.323 158 V HA -0.145 3.974 4.120 -0.000 0.000 0.244 158 V C 2.705 178.870 176.094 0.117 0.000 1.041 158 V CA 1.579 63.924 62.300 0.075 0.000 1.025 158 V CB -0.754 31.100 31.823 0.052 0.000 0.656 158 V HN 0.404 nan 8.190 nan 0.000 0.451 159 R N -0.735 119.853 120.500 0.147 0.000 2.096 159 R HA -0.162 4.178 4.340 -0.000 0.000 0.235 159 R C 2.140 178.529 176.300 0.148 0.000 1.127 159 R CA 1.555 57.739 56.100 0.140 0.000 0.968 159 R CB -0.985 29.405 30.300 0.150 0.000 0.861 159 R HN 0.638 nan 8.270 nan 0.000 0.440 160 Y N 1.164 121.510 120.300 0.076 0.000 2.293 160 Y HA -0.058 4.492 4.550 -0.000 0.000 0.291 160 Y C 2.086 178.026 175.900 0.067 0.000 1.137 160 Y CA 1.154 59.300 58.100 0.077 0.000 1.202 160 Y CB -0.063 38.460 38.460 0.105 0.000 0.990 160 Y HN -0.079 nan 8.280 nan 0.000 0.537 161 L N -0.880 120.449 121.223 0.177 0.000 2.240 161 L HA -0.154 4.186 4.340 -0.000 0.000 0.211 161 L C 2.055 178.945 176.870 0.034 0.000 1.106 161 L CA 0.596 55.496 54.840 0.099 0.000 0.793 161 L CB -0.377 41.740 42.059 0.097 0.000 0.927 161 L HN 0.251 nan 8.230 nan 0.000 0.446 162 L N -0.358 120.887 121.223 0.037 0.000 2.156 162 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 162 L C 2.766 179.635 176.870 -0.001 0.000 1.095 162 L CA 1.618 56.474 54.840 0.026 0.000 0.770 162 L CB -0.835 41.249 42.059 0.043 0.000 0.914 162 L HN 0.421 nan 8.230 nan 0.000 0.439 163 T N -2.541 111.985 114.554 -0.048 0.000 2.951 163 T HA -0.067 4.283 4.350 -0.000 0.000 0.268 163 T C 1.697 176.349 174.700 -0.080 0.000 1.073 163 T CA 0.682 62.732 62.100 -0.083 0.000 1.134 163 T CB -0.281 68.477 68.868 -0.182 0.000 0.884 163 T HN 0.232 nan 8.240 nan 0.000 0.479 164 L N 0.153 121.317 121.223 -0.099 0.000 2.492 164 L HA 0.391 4.730 4.340 -0.000 0.000 0.223 164 L C 2.864 179.739 176.870 0.009 0.000 1.132 164 L CA 0.603 55.412 54.840 -0.052 0.000 0.850 164 L CB -0.293 41.735 42.059 -0.052 0.000 0.966 164 L HN 0.382 nan 8.230 nan 0.000 0.454 165 A N -0.501 122.326 122.820 0.012 0.000 1.973 165 A HA 0.285 4.605 4.320 -0.000 0.000 0.210 165 A C 2.393 179.990 177.584 0.022 0.000 1.200 165 A CA 0.875 52.923 52.037 0.020 0.000 0.707 165 A CB -0.227 18.785 19.000 0.019 0.000 0.862 165 A HN 0.247 nan 8.150 nan 0.000 0.461 166 A N -1.220 121.618 122.820 0.030 0.000 1.874 166 A HA -0.102 4.218 4.320 -0.000 0.000 0.214 166 A C 2.136 179.745 177.584 0.041 0.000 1.189 166 A CA 1.539 53.595 52.037 0.032 0.000 0.615 166 A CB -0.880 18.141 19.000 0.036 0.000 0.830 166 A HN 0.645 nan 8.150 nan 0.000 0.443 167 H N -0.218 118.835 119.070 -0.028 0.000 2.395 167 H HA 0.243 4.799 4.556 -0.000 0.000 0.299 167 H C 0.571 175.886 175.328 -0.022 0.000 1.070 167 H CA 1.271 57.303 56.048 -0.027 0.000 1.356 167 H CB 0.041 29.779 29.762 -0.039 0.000 1.401 167 H HN 0.358 nan 8.280 nan 0.000 0.524 168 A N 3.177 126.039 122.820 0.070 0.000 2.644 168 A HA 0.370 4.690 4.320 -0.000 0.000 0.343 168 A C -2.415 175.172 177.584 0.006 0.000 1.324 168 A CA -1.466 50.587 52.037 0.026 0.000 0.846 168 A CB 0.469 19.513 19.000 0.074 0.000 1.128 168 A HN 0.185 nan 8.150 nan 0.000 0.484 169 P HA 0.577 nan 4.420 nan 0.000 0.274 169 P C 0.569 177.865 177.300 -0.006 0.000 1.237 169 P CA 0.527 63.619 63.100 -0.012 0.000 0.793 169 P CB 1.965 33.650 31.700 -0.025 0.000 0.977 170 G N 0.944 109.742 108.800 -0.003 0.000 3.091 170 G HA2 0.120 4.080 3.960 -0.000 0.000 0.137 170 G HA3 0.120 4.080 3.960 -0.000 0.000 0.137 170 G C -1.142 173.758 174.900 -0.001 0.000 1.180 170 G CA -0.265 44.834 45.100 -0.001 0.000 1.466 170 G HN 0.511 nan 8.290 nan 0.000 0.704 171 E N 0.092 120.293 120.200 0.001 0.000 2.336 171 E HA 0.378 4.728 4.350 -0.000 0.000 0.267 171 E C 0.287 176.888 176.600 0.000 0.000 0.906 171 E CA -0.971 55.428 56.400 -0.001 0.000 0.781 171 E CB 2.336 32.034 29.700 -0.004 0.000 1.261 171 E HN 0.262 nan 8.360 nan 0.000 0.436 172 N N 0.580 119.278 118.700 -0.003 0.000 2.244 172 N HA -0.089 4.651 4.740 -0.000 0.000 0.183 172 N C 0.840 176.348 175.510 -0.004 0.000 1.016 172 N CA 1.078 54.127 53.050 -0.002 0.000 0.866 172 N CB -0.022 38.462 38.487 -0.005 0.000 0.980 172 N HN 0.408 nan 8.380 nan 0.000 0.430 173 C N 0.479 119.771 119.300 -0.013 0.000 2.791 173 C HA 0.380 4.840 4.460 -0.000 0.000 0.270 173 C C 0.471 175.461 174.990 0.001 0.000 1.257 173 C CA -0.478 58.528 59.018 -0.020 0.000 1.699 173 C CB -1.007 26.700 27.740 -0.056 0.000 1.904 173 C HN 0.225 nan 8.230 nan 0.000 0.603 174 R N 0.295 120.799 120.500 0.007 0.000 2.599 174 R HA 0.720 5.059 4.340 -0.000 0.000 0.295 174 R C -1.582 174.731 176.300 0.022 0.000 0.963 174 R CA -0.161 55.949 56.100 0.016 0.000 0.883 174 R CB 2.108 32.415 30.300 0.011 0.000 1.171 174 R HN -0.029 nan 8.270 nan 0.000 0.450 175 V N 2.265 122.198 119.914 0.031 0.000 2.737 175 V HA 0.099 4.218 4.120 -0.000 0.000 0.298 175 V C -0.441 175.680 176.094 0.045 0.000 1.163 175 V CA -0.995 61.327 62.300 0.036 0.000 0.925 175 V CB 2.033 33.880 31.823 0.039 0.000 1.037 175 V HN 0.768 nan 8.190 nan 0.000 0.433 176 E N 3.332 123.558 120.200 0.044 0.000 2.436 176 E HA 0.183 4.532 4.350 -0.000 0.000 0.262 176 E C 0.628 177.270 176.600 0.070 0.000 1.063 176 E CA -0.042 56.389 56.400 0.051 0.000 0.944 176 E CB 1.375 31.102 29.700 0.045 0.000 0.950 176 E HN 0.563 nan 8.360 nan 0.000 0.444 177 I N 2.718 123.337 120.570 0.080 0.000 2.235 177 I HA -0.108 4.062 4.170 -0.000 0.000 0.241 177 I C -0.762 175.443 176.117 0.147 0.000 1.085 177 I CA 0.536 61.905 61.300 0.115 0.000 1.378 177 I CB -0.922 37.137 38.000 0.100 0.000 1.076 177 I HN 0.480 nan 8.210 nan 0.000 0.415 178 P HA 0.182 nan 4.420 nan 0.000 0.267 178 P C 0.503 177.842 177.300 0.065 0.000 1.289 178 P CA 0.478 63.622 63.100 0.074 0.000 0.866 178 P CB 0.474 32.208 31.700 0.056 0.000 1.309 179 V N 0.127 120.087 119.914 0.075 0.000 3.842 179 V HA 0.649 4.769 4.120 -0.000 0.000 0.281 179 V C 1.217 177.339 176.094 0.047 0.000 1.228 179 V CA -0.655 61.676 62.300 0.053 0.000 0.897 179 V CB -0.206 31.645 31.823 0.047 0.000 1.257 179 V HN 0.035 nan 8.190 nan 0.000 0.451 180 A N -0.307 122.530 122.820 0.027 0.000 2.325 180 A HA 0.263 4.582 4.320 -0.000 0.000 0.260 180 A C 1.057 178.654 177.584 0.022 0.000 1.133 180 A CA 0.218 52.267 52.037 0.020 0.000 0.801 180 A CB -0.056 18.945 19.000 0.003 0.000 1.092 180 A HN 0.789 nan 8.150 nan 0.000 0.504 181 K N -0.992 119.421 120.400 0.022 0.000 2.262 181 K HA -0.003 4.317 4.320 -0.000 0.000 0.200 181 K C 1.859 178.438 176.600 -0.035 0.000 1.049 181 K CA 0.939 57.251 56.287 0.041 0.000 0.979 181 K CB 0.089 32.632 32.500 0.071 0.000 0.773 181 K HN 0.694 nan 8.250 nan 0.000 0.474 182 Q N 0.312 120.079 119.800 -0.055 0.000 2.354 182 Q HA 0.088 4.428 4.340 -0.000 0.000 0.203 182 Q C 1.849 177.761 176.000 -0.145 0.000 0.933 182 Q CA 0.334 56.075 55.803 -0.103 0.000 0.901 182 Q CB 0.316 29.019 28.738 -0.058 0.000 1.007 182 Q HN 0.229 nan 8.270 nan 0.000 0.495 183 L N -0.176 120.981 121.223 -0.110 0.000 2.156 183 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 183 L C 2.006 178.776 176.870 -0.167 0.000 1.095 183 L CA 0.619 55.398 54.840 -0.102 0.000 0.770 183 L CB 0.103 42.134 42.059 -0.046 0.000 0.914 183 L HN 0.066 nan 8.230 nan 0.000 0.439 184 V N -0.566 119.211 119.914 -0.229 0.000 2.667 184 V HA -0.112 4.007 4.120 -0.000 0.000 0.252 184 V C 2.281 177.968 176.094 -0.679 0.000 1.065 184 V CA 1.341 63.423 62.300 -0.363 0.000 1.083 184 V CB -0.689 31.000 31.823 -0.224 0.000 0.692 184 V HN 0.438 nan 8.190 nan 0.000 0.468 185 A N 0.503 122.803 122.820 -0.867 0.000 2.252 185 A HA 0.292 4.612 4.320 -0.000 0.000 0.207 185 A C 2.066 179.375 177.584 -0.458 0.000 1.194 185 A CA 0.933 52.342 52.037 -1.046 0.000 0.809 185 A CB -0.708 17.726 19.000 -0.943 0.000 0.814 185 A HN 0.472 nan 8.150 nan 0.000 0.482 186 G N -0.458 108.156 108.800 -0.309 0.000 2.605 186 G HA2 0.027 3.987 3.960 -0.000 0.000 0.215 186 G HA3 0.027 3.987 3.960 -0.000 0.000 0.215 186 G C 0.736 175.589 174.900 -0.079 0.000 1.279 186 G CA 0.870 45.882 45.100 -0.146 0.000 0.831 186 G HN 0.641 nan 8.290 nan 0.000 0.560 187 H N -1.189 117.793 119.070 -0.147 0.000 2.505 187 H HA 0.541 5.097 4.556 -0.000 0.000 0.358 187 H C 0.760 176.030 175.328 -0.097 0.000 1.304 187 H CA 0.057 56.049 56.048 -0.094 0.000 1.393 187 H CB 0.844 30.571 29.762 -0.058 0.000 1.591 187 H HN 0.160 nan 8.280 nan 0.000 0.595 188 L N 0.656 121.436 121.223 -0.738 0.000 2.732 188 L HA -0.276 4.064 4.340 -0.000 0.000 0.462 188 L C 0.453 177.167 176.870 -0.260 0.000 0.770 188 L CA 0.527 55.144 54.840 -0.373 0.000 2.310 188 L CB -1.988 39.992 42.059 -0.132 0.000 1.242 188 L HN 0.880 nan 8.230 nan 0.000 0.538 189 S N -1.263 114.255 115.700 -0.303 0.000 3.641 189 S HA -0.195 4.275 4.470 -0.000 0.000 0.346 189 S C -0.093 174.467 174.600 -0.067 0.000 1.074 189 S CA 1.394 59.504 58.200 -0.150 0.000 1.026 189 S CB -2.458 60.673 63.200 -0.115 0.000 0.908 189 S HN 0.508 nan 8.310 nan 0.000 0.479 190 I N 1.080 121.617 120.570 -0.055 0.000 2.389 190 I HA 0.319 4.489 4.170 -0.000 0.000 0.288 190 I C 0.690 176.814 176.117 0.012 0.000 0.999 190 I CA -0.732 60.581 61.300 0.021 0.000 1.129 190 I CB 1.553 39.631 38.000 0.129 0.000 1.288 190 I HN 0.314 nan 8.210 nan 0.000 0.444 191 Q N 6.825 126.641 119.800 0.027 0.000 2.392 191 Q HA 0.090 4.430 4.340 -0.000 0.000 0.262 191 Q C -1.535 174.492 176.000 0.044 0.000 1.003 191 Q CA -1.360 54.453 55.803 0.018 0.000 0.888 191 Q CB 0.699 29.447 28.738 0.017 0.000 1.260 191 Q HN 0.364 nan 8.270 nan 0.000 0.435 192 P HA -0.205 nan 4.420 nan 0.000 0.217 192 P C 0.292 177.631 177.300 0.064 0.000 1.148 192 P CA 1.405 64.519 63.100 0.024 0.000 0.828 192 P CB 0.271 31.967 31.700 -0.008 0.000 0.783 193 E N -1.269 118.957 120.200 0.043 0.000 2.158 193 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 193 E C 1.860 178.487 176.600 0.044 0.000 0.982 193 E CA 1.617 58.038 56.400 0.034 0.000 0.823 193 E CB -0.387 29.322 29.700 0.014 0.000 0.766 193 E HN 0.401 nan 8.360 nan 0.000 0.468 194 T N -1.123 113.468 114.554 0.061 0.000 2.978 194 T HA -0.069 4.281 4.350 -0.000 0.000 0.262 194 T C 1.726 176.469 174.700 0.072 0.000 1.063 194 T CA 0.154 62.286 62.100 0.053 0.000 1.140 194 T CB -0.398 68.498 68.868 0.048 0.000 0.886 194 T HN 0.071 nan 8.240 nan 0.000 0.470 195 F N 3.417 123.352 119.950 -0.026 0.000 2.171 195 F HA -0.082 4.445 4.527 -0.000 0.000 0.300 195 F C 2.565 178.353 175.800 -0.020 0.000 1.090 195 F CA 1.518 59.501 58.000 -0.030 0.000 1.293 195 F CB -0.276 38.698 39.000 -0.042 0.000 1.013 195 F HN 0.321 nan 8.300 nan 0.000 0.486 196 S N -0.368 115.403 115.700 0.119 0.000 2.481 196 S HA -0.075 4.395 4.470 -0.000 0.000 0.231 196 S C 1.955 176.537 174.600 -0.029 0.000 0.996 196 S CA 0.520 58.742 58.200 0.038 0.000 0.942 196 S CB -0.435 62.795 63.200 0.051 0.000 0.768 196 S HN 0.457 nan 8.310 nan 0.000 0.520 197 R N 0.513 120.993 120.500 -0.033 0.000 2.075 197 R HA 0.331 4.671 4.340 -0.000 0.000 0.220 197 R C 2.196 178.473 176.300 -0.038 0.000 1.118 197 R CA 1.047 57.138 56.100 -0.015 0.000 0.986 197 R CB -0.483 29.811 30.300 -0.010 0.000 0.884 197 R HN 0.383 nan 8.270 nan 0.000 0.439 198 I N 0.973 121.473 120.570 -0.117 0.000 2.118 198 I HA -0.344 3.826 4.170 -0.000 0.000 0.241 198 I C 2.291 178.293 176.117 -0.191 0.000 1.070 198 I CA 1.383 62.584 61.300 -0.165 0.000 1.327 198 I CB -0.235 37.625 38.000 -0.234 0.000 1.034 198 I HN 0.150 nan 8.210 nan 0.000 0.405 199 M N -0.663 118.784 119.600 -0.256 0.000 2.279 199 M HA -0.225 4.255 4.480 -0.000 0.000 0.264 199 M C 2.292 178.531 176.300 -0.103 0.000 1.062 199 M CA 1.837 57.013 55.300 -0.207 0.000 1.099 199 M CB -1.521 30.938 32.600 -0.235 0.000 1.394 199 M HN 0.373 nan 8.290 nan 0.000 0.426 200 H N 0.045 119.028 119.070 -0.145 0.000 2.399 200 H HA 0.097 4.653 4.556 -0.000 0.000 0.300 200 H C 2.122 177.387 175.328 -0.105 0.000 1.048 200 H CA 1.358 57.341 56.048 -0.108 0.000 1.370 200 H CB 0.263 29.976 29.762 -0.081 0.000 1.428 200 H HN 0.189 nan 8.280 nan 0.000 0.534 201 R N -0.068 120.404 120.500 -0.047 0.000 2.092 201 R HA -0.039 4.301 4.340 -0.000 0.000 0.231 201 R C 2.278 178.475 176.300 -0.171 0.000 1.119 201 R CA 1.328 57.373 56.100 -0.091 0.000 0.970 201 R CB -0.196 30.083 30.300 -0.035 0.000 0.864 201 R HN 0.344 nan 8.270 nan 0.000 0.440 202 L N -0.239 120.864 121.223 -0.200 0.000 2.313 202 L HA 0.058 4.398 4.340 -0.000 0.000 0.214 202 L C 1.818 178.529 176.870 -0.266 0.000 1.119 202 L CA 0.903 55.578 54.840 -0.275 0.000 0.809 202 L CB -0.092 41.790 42.059 -0.295 0.000 0.933 202 L HN 0.288 nan 8.230 nan 0.000 0.449 203 G N -1.379 107.277 108.800 -0.241 0.000 2.539 203 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.215 203 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.215 203 G C 0.872 175.629 174.900 -0.237 0.000 1.141 203 G CA 0.257 45.224 45.100 -0.222 0.000 0.806 203 G HN 0.287 nan 8.290 nan 0.000 0.533 204 D N 0.614 120.835 120.400 -0.298 0.000 2.348 204 D HA 0.010 4.649 4.640 -0.000 0.000 0.216 204 D C 2.008 178.216 176.300 -0.153 0.000 0.970 204 D CA 0.431 54.274 54.000 -0.261 0.000 0.889 204 D CB 0.111 40.724 40.800 -0.312 0.000 0.912 204 D HN 0.406 nan 8.370 nan 0.000 0.524 205 E N -0.421 119.691 120.200 -0.146 0.000 2.489 205 E HA 0.178 4.528 4.350 -0.000 0.000 0.193 205 E C 0.796 177.355 176.600 -0.069 0.000 1.057 205 E CA 0.110 56.454 56.400 -0.093 0.000 0.866 205 E CB 0.318 29.956 29.700 -0.104 0.000 0.916 205 E HN 0.198 nan 8.360 nan 0.000 0.500 206 G N 1.403 110.153 108.800 -0.082 0.000 2.212 206 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.255 206 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.255 206 G C 0.507 175.385 174.900 -0.037 0.000 1.062 206 G CA 0.328 45.401 45.100 -0.044 0.000 0.815 206 G HN 0.320 nan 8.290 nan 0.000 0.497 207 I N -1.287 119.237 120.570 -0.078 0.000 3.812 207 I HA 0.347 4.517 4.170 -0.000 0.000 0.292 207 I C 0.991 177.073 176.117 -0.058 0.000 1.206 207 I CA 0.227 61.481 61.300 -0.077 0.000 1.370 207 I CB 0.346 38.241 38.000 -0.176 0.000 1.328 207 I HN 0.110 nan 8.210 nan 0.000 0.453 208 I N 1.108 121.628 120.570 -0.083 0.000 2.354 208 I HA 0.192 4.362 4.170 -0.000 0.000 0.286 208 I C -0.203 175.905 176.117 -0.015 0.000 1.007 208 I CA -0.539 60.733 61.300 -0.047 0.000 1.167 208 I CB 1.046 38.994 38.000 -0.088 0.000 1.320 208 I HN 0.103 nan 8.210 nan 0.000 0.458 209 H N 6.770 125.810 119.070 -0.051 0.000 2.732 209 H HA 0.453 5.009 4.556 -0.000 0.000 0.351 209 H C -1.054 174.254 175.328 -0.032 0.000 1.090 209 H CA 0.246 56.270 56.048 -0.039 0.000 1.431 209 H CB 0.755 30.502 29.762 -0.026 0.000 1.447 209 H HN 0.446 nan 8.280 nan 0.000 0.582 210 L N 5.205 126.128 121.223 -0.500 0.000 2.333 210 L HA 0.268 4.607 4.340 -0.000 0.000 0.280 210 L C -0.058 176.660 176.870 -0.252 0.000 1.004 210 L CA -0.324 54.361 54.840 -0.258 0.000 0.820 210 L CB 1.834 43.781 42.059 -0.187 0.000 1.247 210 L HN 0.780 nan 8.230 nan 0.000 0.416 211 D N 1.456 121.831 120.400 -0.041 0.000 2.218 211 D HA 0.257 4.897 4.640 -0.000 0.000 0.307 211 D C 0.405 176.717 176.300 0.021 0.000 1.086 211 D CA 0.522 54.536 54.000 0.023 0.000 0.886 211 D CB 1.742 42.614 40.800 0.120 0.000 1.645 211 D HN 0.644 nan 8.370 nan 0.000 0.523 212 G N 0.891 109.705 108.800 0.024 0.000 2.677 212 G HA2 0.112 4.072 3.960 -0.000 0.000 0.321 212 G HA3 0.112 4.072 3.960 -0.000 0.000 0.321 212 G C 0.241 175.162 174.900 0.035 0.000 1.449 212 G CA -0.139 44.977 45.100 0.026 0.000 1.064 212 G HN 0.037 nan 8.290 nan 0.000 0.627 213 R N -0.006 120.517 120.500 0.039 0.000 1.195 213 R HA -0.199 4.141 4.340 -0.000 0.000 0.014 213 R C 0.833 177.165 176.300 0.054 0.000 0.961 213 R CA 1.988 58.116 56.100 0.047 0.000 1.984 213 R CB -1.261 29.063 30.300 0.041 0.000 0.125 213 R HN 0.663 nan 8.270 nan 0.000 0.732 214 E N 1.440 121.670 120.200 0.051 0.000 2.392 214 E HA 0.124 4.474 4.350 -0.000 0.000 0.264 214 E C -0.549 176.085 176.600 0.057 0.000 1.024 214 E CA 0.005 56.438 56.400 0.054 0.000 0.903 214 E CB 0.395 30.125 29.700 0.050 0.000 0.963 214 E HN 0.099 nan 8.360 nan 0.000 0.432 215 I N 2.915 123.519 120.570 0.057 0.000 2.316 215 I HA 0.014 4.184 4.170 -0.000 0.000 0.286 215 I C 0.040 176.188 176.117 0.053 0.000 1.107 215 I CA -0.127 61.203 61.300 0.051 0.000 1.219 215 I CB 0.206 38.236 38.000 0.050 0.000 1.455 215 I HN 0.235 nan 8.210 nan 0.000 0.498 216 S N 5.902 121.647 115.700 0.074 0.000 2.565 216 S HA 0.683 5.153 4.470 -0.000 0.000 0.276 216 S C -0.068 174.571 174.600 0.066 0.000 1.326 216 S CA -0.603 57.642 58.200 0.075 0.000 1.045 216 S CB 1.005 64.274 63.200 0.115 0.000 0.918 216 S HN 0.363 nan 8.310 nan 0.000 0.505 217 I N 2.559 123.150 120.570 0.034 0.000 2.406 217 I HA 0.262 4.432 4.170 -0.000 0.000 0.290 217 I C 0.456 176.580 176.117 0.012 0.000 0.999 217 I CA -0.698 60.616 61.300 0.023 0.000 1.124 217 I CB 1.530 39.539 38.000 0.015 0.000 1.289 217 I HN 0.626 nan 8.210 nan 0.000 0.441 218 L N 3.331 124.564 121.223 0.017 0.000 2.189 218 L HA 0.193 4.533 4.340 -0.000 0.000 0.199 218 L C 0.052 176.926 176.870 0.008 0.000 1.074 218 L CA 0.863 55.707 54.840 0.006 0.000 0.783 218 L CB 0.034 42.105 42.059 0.020 0.000 0.955 218 L HN 0.534 nan 8.230 nan 0.000 0.460 219 D N -0.222 120.187 120.400 0.015 0.000 2.440 219 D HA 0.178 4.818 4.640 -0.000 0.000 0.239 219 D C 0.440 176.760 176.300 0.033 0.000 1.084 219 D CA -0.138 53.878 54.000 0.027 0.000 0.843 219 D CB 2.173 42.998 40.800 0.041 0.000 1.097 219 D HN -0.008 nan 8.370 nan 0.000 0.531 220 R N 1.975 122.493 120.500 0.030 0.000 2.161 220 R HA -0.009 4.331 4.340 -0.000 0.000 0.213 220 R C 0.975 177.302 176.300 0.045 0.000 1.055 220 R CA 0.793 56.913 56.100 0.033 0.000 0.996 220 R CB 0.431 30.745 30.300 0.023 0.000 0.901 220 R HN 0.349 nan 8.270 nan 0.000 0.456 221 E N -0.301 119.926 120.200 0.044 0.000 2.285 221 E HA -0.093 4.257 4.350 -0.000 0.000 0.194 221 E C 1.850 178.490 176.600 0.068 0.000 0.997 221 E CA 0.590 57.017 56.400 0.046 0.000 0.845 221 E CB 0.255 29.975 29.700 0.033 0.000 0.782 221 E HN 0.286 nan 8.360 nan 0.000 0.491 222 R N 0.088 120.648 120.500 0.100 0.000 2.112 222 R HA 0.089 4.429 4.340 -0.000 0.000 0.216 222 R C 2.286 178.764 176.300 0.296 0.000 1.080 222 R CA 0.314 56.522 56.100 0.180 0.000 0.996 222 R CB -0.035 30.402 30.300 0.228 0.000 0.902 222 R HN 0.107 nan 8.270 nan 0.000 0.449 223 L N 1.180 122.521 121.223 0.196 0.000 2.131 223 L HA -0.149 4.190 4.340 -0.000 0.000 0.210 223 L C 1.276 178.247 176.870 0.170 0.000 1.092 223 L CA 1.340 56.282 54.840 0.170 0.000 0.759 223 L CB -0.089 42.003 42.059 0.054 0.000 0.903 223 L HN 0.202 nan 8.230 nan 0.000 0.435 224 E N -1.577 118.696 120.200 0.123 0.000 2.416 224 E HA -0.048 4.302 4.350 -0.000 0.000 0.189 224 E C 1.157 177.808 176.600 0.085 0.000 1.091 224 E CA -0.118 56.338 56.400 0.093 0.000 0.889 224 E CB 0.067 29.806 29.700 0.064 0.000 1.015 224 E HN 0.525 nan 8.360 nan 0.000 0.479 225 C N -0.642 118.719 119.300 0.102 0.000 3.931 225 C HA 0.246 4.706 4.460 -0.000 0.000 0.378 225 C C 0.509 175.472 174.990 -0.045 0.000 1.554 225 C CA -0.695 58.329 59.018 0.011 0.000 1.926 225 C CB -0.405 27.301 27.740 -0.057 0.000 2.837 225 C HN 0.238 nan 8.230 nan 0.000 0.701 226 F N 2.772 122.708 119.950 -0.023 0.000 2.484 226 F HA 0.282 4.808 4.527 -0.000 0.000 0.360 226 F C 0.913 176.642 175.800 -0.118 0.000 1.101 226 F CA 0.833 58.798 58.000 -0.058 0.000 1.251 226 F CB 0.526 39.486 39.000 -0.067 0.000 1.132 226 F HN 0.221 nan 8.300 nan 0.000 0.570 227 E N 0.000 120.203 120.200 0.004 0.000 2.725 227 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 227 E CA 0.000 56.244 56.400 -0.259 0.000 0.976 227 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 227 E HN 0.000 nan 8.360 nan 0.000 0.440