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 2paq_1_A DATA FIRST_RESID 2 DATA SEQUENCE KQSHFFAHLS RLKLINRWPL XRNVRTENVS EHSLQVAXVA HALAAIKNRK DATA SEQUENCE FGGNVNAERI ALLAXYHDAS EVLTGDLPTP XXXXXXXXXQ EYKAIEKIAQ DATA SEQUENCE QKLVDXVPEE LRDIFAPLID EHAYSDEEKS LVKQADALCA YLKCLEELAA DATA SEQUENCE GNNEFLLAKT RLEATLEARR SQEXDYFXEI FVPSFH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.573 176.600 -0.045 0.000 0.988 2 K CA 0.000 56.269 56.287 -0.030 0.000 0.838 2 K CB 0.000 32.491 32.500 -0.016 0.000 1.064 3 Q N 1.584 121.347 119.800 -0.063 0.000 2.313 3 Q HA 0.469 4.809 4.340 0.001 0.000 0.266 3 Q C -0.132 175.750 176.000 -0.197 0.000 0.989 3 Q CA 0.124 55.873 55.803 -0.091 0.000 0.890 3 Q CB 1.561 30.257 28.738 -0.070 0.000 1.200 3 Q HN 0.481 nan 8.270 nan 0.000 0.396 4 S N 1.450 117.066 115.700 -0.140 0.000 2.509 4 S HA 0.264 4.734 4.470 0.001 0.000 0.297 4 S C -0.037 174.505 174.600 -0.097 0.000 1.118 4 S CA -0.743 57.369 58.200 -0.146 0.000 1.074 4 S CB 0.647 63.840 63.200 -0.011 0.000 1.038 4 S HN 0.690 nan 8.310 nan 0.000 0.498 5 H N 4.033 123.203 119.070 0.167 0.000 2.529 5 H HA 0.140 4.697 4.556 0.001 0.000 0.277 5 H C 1.057 176.552 175.328 0.279 0.000 1.004 5 H CA 0.026 56.198 56.048 0.206 0.000 1.167 5 H CB -0.234 29.675 29.762 0.245 0.000 1.445 5 H HN 0.718 nan 8.280 nan 0.000 0.554 6 F N 1.012 121.038 119.950 0.126 0.000 2.069 6 F HA -0.238 4.290 4.527 0.001 0.000 0.298 6 F C 1.720 177.485 175.800 -0.059 0.000 1.113 6 F CA 1.426 59.415 58.000 -0.019 0.000 1.214 6 F CB -0.594 38.275 39.000 -0.217 0.000 0.978 6 F HN -0.048 nan 8.300 nan 0.000 0.474 7 F N 0.334 120.259 119.950 -0.041 0.000 2.259 7 F HA 0.007 4.534 4.527 0.001 0.000 0.298 7 F C 2.540 178.286 175.800 -0.089 0.000 1.088 7 F CA 1.096 59.001 58.000 -0.160 0.000 1.358 7 F CB -1.267 37.712 39.000 -0.036 0.000 1.040 7 F HN 0.087 nan 8.300 nan 0.000 0.505 8 A N -0.532 122.382 122.820 0.157 0.000 1.908 8 A HA -0.232 4.089 4.320 0.001 0.000 0.218 8 A C 2.110 179.644 177.584 -0.085 0.000 1.181 8 A CA 1.918 53.977 52.037 0.036 0.000 0.627 8 A CB -1.028 17.999 19.000 0.045 0.000 0.818 8 A HN 0.438 nan 8.150 nan 0.000 0.445 9 H N -1.325 117.732 119.070 -0.021 0.000 2.395 9 H HA -0.033 4.524 4.556 0.001 0.000 0.299 9 H C 1.990 177.243 175.328 -0.125 0.000 1.070 9 H CA 1.457 57.467 56.048 -0.063 0.000 1.356 9 H CB -0.137 29.599 29.762 -0.042 0.000 1.401 9 H HN 0.328 nan 8.280 nan 0.000 0.524 10 L N 0.555 121.691 121.223 -0.146 0.000 2.079 10 L HA -0.169 4.171 4.340 0.001 0.000 0.210 10 L C 2.666 179.494 176.870 -0.070 0.000 1.081 10 L CA 1.221 55.946 54.840 -0.192 0.000 0.752 10 L CB -1.118 40.701 42.059 -0.400 0.000 0.896 10 L HN 0.132 nan 8.230 nan 0.000 0.433 11 S N -0.788 114.897 115.700 -0.025 0.000 2.462 11 S HA -0.205 4.266 4.470 0.001 0.000 0.243 11 S C 1.965 176.557 174.600 -0.014 0.000 1.003 11 S CA 1.110 59.309 58.200 -0.002 0.000 0.970 11 S CB -0.197 63.006 63.200 0.005 0.000 0.762 11 S HN 0.449 nan 8.310 nan 0.000 0.510 12 R N -0.016 120.473 120.500 -0.019 0.000 2.310 12 R HA 0.264 4.605 4.340 0.001 0.000 0.202 12 R C 1.859 178.162 176.300 0.005 0.000 0.933 12 R CA 0.026 56.121 56.100 -0.008 0.000 1.054 12 R CB -0.124 30.174 30.300 -0.003 0.000 0.985 12 R HN 0.398 nan 8.270 nan 0.000 0.489 13 L N 1.706 122.928 121.223 -0.002 0.000 2.131 13 L HA -0.199 4.142 4.340 0.001 0.000 0.210 13 L C 2.364 179.244 176.870 0.017 0.000 1.092 13 L CA 1.464 56.307 54.840 0.005 0.000 0.759 13 L CB -0.232 41.820 42.059 -0.011 0.000 0.903 13 L HN 0.222 nan 8.230 nan 0.000 0.435 14 K N 0.157 120.566 120.400 0.015 0.000 2.362 14 K HA -0.121 4.199 4.320 0.001 0.000 0.200 14 K C 1.660 178.275 176.600 0.024 0.000 1.046 14 K CA 1.053 57.354 56.287 0.023 0.000 0.952 14 K CB -0.148 32.363 32.500 0.018 0.000 0.753 14 K HN 0.352 nan 8.250 nan 0.000 0.466 15 L N 0.796 122.031 121.223 0.019 0.000 2.418 15 L HA 0.156 4.497 4.340 0.001 0.000 0.218 15 L C 0.457 177.341 176.870 0.024 0.000 1.125 15 L CA -0.080 54.771 54.840 0.019 0.000 0.835 15 L CB -0.148 41.919 42.059 0.013 0.000 0.953 15 L HN 0.084 nan 8.230 nan 0.000 0.454 16 I N 0.477 121.062 120.570 0.026 0.000 2.325 16 I HA 0.123 4.294 4.170 0.001 0.000 0.291 16 I C -0.051 176.083 176.117 0.029 0.000 1.019 16 I CA 0.054 61.369 61.300 0.025 0.000 1.302 16 I CB 0.684 38.697 38.000 0.022 0.000 1.401 16 I HN 0.008 nan 8.210 nan 0.000 0.485 17 N N 6.591 125.308 118.700 0.029 0.000 2.456 17 N HA 0.457 5.197 4.740 0.001 0.000 0.288 17 N C -0.229 175.301 175.510 0.033 0.000 1.059 17 N CA -0.612 52.465 53.050 0.046 0.000 0.946 17 N CB 1.578 40.099 38.487 0.057 0.000 1.150 17 N HN 0.447 nan 8.380 nan 0.000 0.479 18 R N 0.238 120.775 120.500 0.062 0.000 2.607 18 R HA 0.257 4.598 4.340 0.001 0.000 0.261 18 R C -0.247 176.156 176.300 0.171 0.000 1.051 18 R CA -0.573 55.517 56.100 -0.016 0.000 1.110 18 R CB 0.910 31.154 30.300 -0.094 0.000 1.158 18 R HN 0.631 nan 8.270 nan 0.000 0.543 19 W N 0.219 121.529 121.300 0.017 0.000 6.486 19 W HA -0.119 4.541 4.660 0.001 0.000 0.411 19 W C -1.468 175.059 176.519 0.012 0.000 1.595 19 W CA -0.344 57.025 57.345 0.038 0.000 1.075 19 W CB -1.318 28.259 29.460 0.195 0.000 2.798 19 W HN 0.582 nan 8.180 nan 0.000 1.534 20 P HA -0.099 nan 4.420 nan 0.000 0.223 20 P C 0.759 178.090 177.300 0.052 0.000 1.151 20 P CA 1.274 64.416 63.100 0.071 0.000 0.787 20 P CB 0.490 32.198 31.700 0.014 0.000 0.788 24 N N 2.727 121.524 118.700 0.162 0.000 2.362 24 N HA 0.179 4.920 4.740 0.001 0.000 0.298 24 N C 0.712 176.252 175.510 0.051 0.000 1.048 24 N CA -0.452 52.688 53.050 0.149 0.000 0.858 24 N CB 2.480 41.045 38.487 0.131 0.000 1.218 24 N HN 0.225 nan 8.380 nan 0.000 0.488 25 V N 1.691 121.598 119.914 -0.011 0.000 2.358 25 V HA -0.095 4.025 4.120 0.001 0.000 0.246 25 V C 1.049 177.134 176.094 -0.016 0.000 1.047 25 V CA 1.541 63.828 62.300 -0.021 0.000 1.035 25 V CB -0.259 31.532 31.823 -0.052 0.000 0.658 25 V HN 0.604 nan 8.190 nan 0.000 0.452 26 R N 0.328 120.808 120.500 -0.032 0.000 2.574 26 R HA 0.367 4.708 4.340 0.001 0.000 0.288 26 R C -0.625 175.680 176.300 0.009 0.000 1.004 26 R CA -0.280 55.815 56.100 -0.009 0.000 0.895 26 R CB 1.838 32.129 30.300 -0.016 0.000 1.191 26 R HN 0.354 nan 8.270 nan 0.000 0.444 27 T N 0.302 114.881 114.554 0.042 0.000 2.869 27 T HA 0.201 4.552 4.350 0.001 0.000 0.295 27 T C 0.027 174.779 174.700 0.086 0.000 0.987 27 T CA -0.673 61.475 62.100 0.079 0.000 1.109 27 T CB 1.433 70.348 68.868 0.078 0.000 0.932 27 T HN 0.639 nan 8.240 nan 0.000 0.518 28 E N 2.956 123.236 120.200 0.133 0.000 2.151 28 E HA 0.323 4.674 4.350 0.001 0.000 0.275 28 E C -0.323 176.358 176.600 0.135 0.000 0.936 28 E CA -0.941 55.546 56.400 0.144 0.000 0.777 28 E CB 0.789 30.612 29.700 0.206 0.000 1.108 28 E HN 0.822 nan 8.360 nan 0.000 0.401 29 N N 2.127 120.891 118.700 0.108 0.000 2.476 29 N HA 0.093 4.834 4.740 0.001 0.000 0.276 29 N C 0.469 176.043 175.510 0.106 0.000 1.204 29 N CA -0.666 52.436 53.050 0.087 0.000 0.974 29 N CB 1.191 39.716 38.487 0.064 0.000 1.204 29 N HN 0.221 nan 8.380 nan 0.000 0.543 30 V N -0.295 119.669 119.914 0.082 0.000 2.490 30 V HA -0.204 3.916 4.120 0.001 0.000 0.250 30 V C 2.359 178.523 176.094 0.117 0.000 1.061 30 V CA 2.040 64.405 62.300 0.109 0.000 1.064 30 V CB -0.980 30.884 31.823 0.068 0.000 0.670 30 V HN 0.863 nan 8.190 nan 0.000 0.461 31 S N -0.032 115.712 115.700 0.073 0.000 2.348 31 S HA -0.243 4.228 4.470 0.001 0.000 0.221 31 S C 1.963 176.602 174.600 0.065 0.000 1.033 31 S CA 2.011 60.240 58.200 0.048 0.000 1.010 31 S CB -0.214 63.003 63.200 0.027 0.000 0.891 31 S HN 0.735 nan 8.310 nan 0.000 0.442 32 E N -0.415 119.837 120.200 0.087 0.000 2.070 32 E HA -0.245 4.106 4.350 0.001 0.000 0.197 32 E C 2.068 178.753 176.600 0.143 0.000 1.004 32 E CA 1.624 58.084 56.400 0.101 0.000 0.805 32 E CB -0.377 29.386 29.700 0.105 0.000 0.744 32 E HN 0.697 nan 8.360 nan 0.000 0.451 33 H N 0.626 119.740 119.070 0.074 0.000 2.290 33 H HA -0.090 4.467 4.556 0.001 0.000 0.298 33 H C 2.097 177.468 175.328 0.071 0.000 1.087 33 H CA 2.108 58.207 56.048 0.086 0.000 1.291 33 H CB -0.187 29.631 29.762 0.093 0.000 1.369 33 H HN -0.021 nan 8.280 nan 0.000 0.492 34 S N -0.070 115.629 115.700 -0.001 0.000 2.383 34 S HA -0.140 4.330 4.470 0.001 0.000 0.229 34 S C 2.175 176.731 174.600 -0.074 0.000 1.030 34 S CA 1.152 59.310 58.200 -0.070 0.000 1.002 34 S CB -0.459 62.739 63.200 -0.003 0.000 0.829 34 S HN 0.367 nan 8.310 nan 0.000 0.467 35 L N 1.669 122.874 121.223 -0.029 0.000 2.046 35 L HA -0.080 4.261 4.340 0.001 0.000 0.208 35 L C 2.453 179.310 176.870 -0.023 0.000 1.077 35 L CA 1.789 56.617 54.840 -0.019 0.000 0.747 35 L CB -0.567 41.494 42.059 0.004 0.000 0.896 35 L HN 0.306 nan 8.230 nan 0.000 0.432 36 Q N -1.261 118.525 119.800 -0.023 0.000 2.123 36 Q HA -0.137 4.204 4.340 0.001 0.000 0.199 36 Q C 2.071 178.036 176.000 -0.058 0.000 0.966 36 Q CA 1.742 57.544 55.803 -0.001 0.000 0.845 36 Q CB 0.035 28.804 28.738 0.052 0.000 0.907 36 Q HN 0.448 nan 8.270 nan 0.000 0.439 37 V N 1.609 121.423 119.914 -0.167 0.000 2.287 37 V HA -0.205 3.915 4.120 0.001 0.000 0.248 37 V C 1.599 177.635 176.094 -0.096 0.000 1.053 37 V CA 1.217 63.410 62.300 -0.179 0.000 1.027 37 V CB -1.195 30.459 31.823 -0.282 0.000 0.646 37 V HN 0.492 nan 8.190 nan 0.000 0.447 41 A N 0.343 123.120 122.820 -0.073 0.000 1.883 41 A HA -0.289 4.031 4.320 0.001 0.000 0.217 41 A C 1.964 179.538 177.584 -0.016 0.000 1.186 41 A CA 2.434 54.432 52.037 -0.064 0.000 0.624 41 A CB -0.969 17.992 19.000 -0.064 0.000 0.822 41 A HN 0.793 nan 8.150 nan 0.000 0.444 42 H N 0.065 119.107 119.070 -0.047 0.000 2.352 42 H HA -0.134 4.422 4.556 0.001 0.000 0.299 42 H C 2.213 177.541 175.328 0.001 0.000 1.097 42 H CA 1.948 57.982 56.048 -0.024 0.000 1.311 42 H CB -0.194 29.558 29.762 -0.016 0.000 1.377 42 H HN 0.406 nan 8.280 nan 0.000 0.504 43 A N 1.298 124.104 122.820 -0.023 0.000 1.930 43 A HA -0.052 4.268 4.320 0.001 0.000 0.217 43 A C 2.868 180.452 177.584 0.001 0.000 1.175 43 A CA 1.037 53.067 52.037 -0.012 0.000 0.627 43 A CB -0.730 18.363 19.000 0.156 0.000 0.815 43 A HN 0.433 nan 8.150 nan 0.000 0.443 44 L N -0.884 120.338 121.223 -0.002 0.000 2.141 44 L HA -0.166 4.174 4.340 0.001 0.000 0.209 44 L C 3.058 179.914 176.870 -0.024 0.000 1.094 44 L CA 0.938 55.787 54.840 0.015 0.000 0.763 44 L CB -0.551 41.482 42.059 -0.043 0.000 0.908 44 L HN 0.452 nan 8.230 nan 0.000 0.437 45 A N 0.137 122.903 122.820 -0.090 0.000 1.873 45 A HA -0.109 4.211 4.320 0.001 0.000 0.215 45 A C 2.533 180.039 177.584 -0.130 0.000 1.186 45 A CA 1.599 53.575 52.037 -0.102 0.000 0.616 45 A CB -0.609 18.323 19.000 -0.113 0.000 0.823 45 A HN 0.372 nan 8.150 nan 0.000 0.442 46 A N -0.123 122.556 122.820 -0.236 0.000 1.930 46 A HA -0.029 4.292 4.320 0.001 0.000 0.217 46 A C 2.085 179.590 177.584 -0.133 0.000 1.175 46 A CA 1.400 53.311 52.037 -0.210 0.000 0.627 46 A CB -0.609 18.207 19.000 -0.307 0.000 0.815 46 A HN 0.481 nan 8.150 nan 0.000 0.443 47 I N -0.431 120.074 120.570 -0.110 0.000 2.208 47 I HA -0.285 3.886 4.170 0.001 0.000 0.245 47 I C 2.543 178.636 176.117 -0.040 0.000 1.097 47 I CA 1.871 63.081 61.300 -0.150 0.000 1.363 47 I CB -0.202 37.734 38.000 -0.106 0.000 1.051 47 I HN 0.360 nan 8.210 nan 0.000 0.413 48 K N 0.869 121.317 120.400 0.080 0.000 2.025 48 K HA -0.194 4.127 4.320 0.001 0.000 0.207 48 K C 1.992 178.634 176.600 0.070 0.000 1.049 48 K CA 1.588 57.984 56.287 0.183 0.000 0.933 48 K CB -0.022 32.536 32.500 0.097 0.000 0.714 48 K HN 0.232 nan 8.250 nan 0.000 0.438 49 N N 0.898 119.594 118.700 -0.008 0.000 2.069 49 N HA -0.192 4.549 4.740 0.001 0.000 0.191 49 N C 1.886 177.356 175.510 -0.067 0.000 1.031 49 N CA 1.316 54.346 53.050 -0.033 0.000 0.852 49 N CB -0.333 38.125 38.487 -0.048 0.000 1.018 49 N HN 0.170 nan 8.380 nan 0.000 0.423 50 R N 1.200 121.631 120.500 -0.114 0.000 2.073 50 R HA 0.105 4.446 4.340 0.001 0.000 0.229 50 R C 1.376 177.541 176.300 -0.225 0.000 1.120 50 R CA 1.569 57.581 56.100 -0.148 0.000 0.967 50 R CB 0.103 30.309 30.300 -0.156 0.000 0.862 50 R HN 0.139 nan 8.270 nan 0.000 0.436 51 K N -1.807 118.362 120.400 -0.385 0.000 2.435 51 K HA 0.161 4.482 4.320 0.001 0.000 0.199 51 K C -0.123 176.083 176.600 -0.656 0.000 1.153 51 K CA 0.159 56.047 56.287 -0.666 0.000 0.974 51 K CB 0.769 32.563 32.500 -1.177 0.000 0.997 51 K HN 0.086 nan 8.250 nan 0.000 0.547 52 F N 0.567 120.498 119.950 -0.032 0.000 2.805 52 F HA 0.300 4.827 4.527 0.001 0.000 0.317 52 F C 0.863 176.656 175.800 -0.013 0.000 1.146 52 F CA -0.535 57.458 58.000 -0.012 0.000 1.265 52 F CB 1.044 40.040 39.000 -0.007 0.000 0.992 52 F HN 0.113 nan 8.300 nan 0.000 0.511 53 G N 0.454 109.309 108.800 0.092 0.000 2.160 53 G HA2 -0.193 3.768 3.960 0.001 0.000 0.251 53 G HA3 -0.193 3.768 3.960 0.001 0.000 0.251 53 G C 0.731 175.659 174.900 0.046 0.000 1.008 53 G CA -0.137 44.996 45.100 0.055 0.000 0.724 53 G HN 0.810 nan 8.290 nan 0.000 0.514 54 G N -0.623 108.206 108.800 0.047 0.000 2.544 54 G HA2 0.412 4.372 3.960 0.001 0.000 0.242 54 G HA3 0.412 4.372 3.960 0.001 0.000 0.242 54 G C 0.259 175.163 174.900 0.006 0.000 1.247 54 G CA 0.277 45.395 45.100 0.029 0.000 0.840 54 G HN 0.576 nan 8.290 nan 0.000 0.578 55 N N -0.090 118.611 118.700 0.001 0.000 2.642 55 N HA 0.193 4.934 4.740 0.001 0.000 0.308 55 N C -0.243 175.260 175.510 -0.012 0.000 1.914 55 N CA -0.435 52.611 53.050 -0.006 0.000 0.893 55 N CB 0.829 39.314 38.487 -0.003 0.000 1.322 55 N HN 0.485 nan 8.380 nan 0.000 0.490 56 V N -0.878 119.026 119.914 -0.017 0.000 2.713 56 V HA 0.614 4.734 4.120 0.001 0.000 0.307 56 V C 0.230 176.308 176.094 -0.027 0.000 1.052 56 V CA -0.993 61.292 62.300 -0.025 0.000 0.967 56 V CB 1.681 33.485 31.823 -0.031 0.000 1.019 56 V HN 0.268 nan 8.190 nan 0.000 0.459 57 N N 2.873 121.556 118.700 -0.028 0.000 2.482 57 N HA 0.388 5.129 4.740 0.001 0.000 0.242 57 N C 0.811 176.313 175.510 -0.013 0.000 1.100 57 N CA 0.354 53.393 53.050 -0.019 0.000 0.946 57 N CB 1.205 39.678 38.487 -0.024 0.000 1.227 57 N HN 0.977 nan 8.380 nan 0.000 0.508 58 A N 3.551 126.373 122.820 0.002 0.000 2.015 58 A HA -0.075 4.245 4.320 0.001 0.000 0.219 58 A C 1.759 179.436 177.584 0.154 0.000 1.163 58 A CA 1.122 53.172 52.037 0.021 0.000 0.646 58 A CB -0.110 18.835 19.000 -0.092 0.000 0.806 58 A HN 0.664 nan 8.150 nan 0.000 0.448 59 E N -0.560 119.711 120.200 0.118 0.000 2.072 59 E HA -0.122 4.229 4.350 0.001 0.000 0.190 59 E C 2.183 178.799 176.600 0.027 0.000 0.982 59 E CA 0.997 57.445 56.400 0.081 0.000 0.803 59 E CB -0.198 29.527 29.700 0.042 0.000 0.755 59 E HN 0.371 nan 8.360 nan 0.000 0.453 60 R N 0.926 121.423 120.500 -0.005 0.000 2.096 60 R HA -0.113 4.227 4.340 0.001 0.000 0.240 60 R C 1.857 178.118 176.300 -0.065 0.000 1.139 60 R CA 1.229 57.302 56.100 -0.045 0.000 0.952 60 R CB -0.803 29.457 30.300 -0.065 0.000 0.854 60 R HN 0.169 nan 8.270 nan 0.000 0.436 61 I N 0.664 121.201 120.570 -0.055 0.000 2.226 61 I HA -0.165 4.006 4.170 0.001 0.000 0.245 61 I C 2.250 178.340 176.117 -0.045 0.000 1.100 61 I CA 1.464 62.715 61.300 -0.082 0.000 1.374 61 I CB -1.586 36.378 38.000 -0.060 0.000 1.057 61 I HN 0.221 nan 8.210 nan 0.000 0.413 62 A N 0.546 123.378 122.820 0.019 0.000 1.883 62 A HA -0.230 4.091 4.320 0.001 0.000 0.217 62 A C 2.336 179.932 177.584 0.020 0.000 1.186 62 A CA 1.684 53.738 52.037 0.028 0.000 0.624 62 A CB -1.054 17.965 19.000 0.031 0.000 0.822 62 A HN 0.370 nan 8.150 nan 0.000 0.444 63 L N -0.041 121.200 121.223 0.030 0.000 2.012 63 L HA -0.171 4.169 4.340 0.001 0.000 0.210 63 L C 2.373 179.329 176.870 0.143 0.000 1.073 63 L CA 1.826 56.722 54.840 0.092 0.000 0.748 63 L CB -0.559 41.538 42.059 0.063 0.000 0.891 63 L HN 0.445 nan 8.230 nan 0.000 0.431 64 L N -0.613 120.617 121.223 0.011 0.000 2.017 64 L HA -0.117 4.224 4.340 0.001 0.000 0.208 64 L C 1.813 178.719 176.870 0.061 0.000 1.073 64 L CA 0.682 55.494 54.840 -0.047 0.000 0.745 64 L CB -1.172 40.654 42.059 -0.388 0.000 0.894 64 L HN 0.361 nan 8.230 nan 0.000 0.432 68 H N 0.560 119.777 119.070 0.245 0.000 2.422 68 H HA -0.129 4.428 4.556 0.001 0.000 0.298 68 H C 0.283 175.712 175.328 0.169 0.000 1.098 68 H CA 1.976 58.168 56.048 0.239 0.000 1.315 68 H CB 0.427 30.307 29.762 0.197 0.000 1.382 68 H HN 0.253 nan 8.280 nan 0.000 0.523 69 D N -0.547 119.918 120.400 0.108 0.000 2.402 69 D HA 0.162 4.803 4.640 0.001 0.000 0.216 69 D C 1.672 178.000 176.300 0.047 0.000 1.128 69 D CA 0.433 54.449 54.000 0.026 0.000 0.833 69 D CB 0.400 41.247 40.800 0.079 0.000 0.971 69 D HN 0.382 nan 8.370 nan 0.000 0.503 70 A N 0.737 123.611 122.820 0.090 0.000 1.940 70 A HA -0.190 4.130 4.320 0.001 0.000 0.219 70 A C 2.210 179.830 177.584 0.060 0.000 1.176 70 A CA 1.970 54.057 52.037 0.084 0.000 0.631 70 A CB -0.463 18.665 19.000 0.214 0.000 0.814 70 A HN 0.292 nan 8.150 nan 0.000 0.446 71 S N -0.278 115.455 115.700 0.056 0.000 2.555 71 S HA -0.074 4.397 4.470 0.001 0.000 0.230 71 S C 1.271 175.877 174.600 0.010 0.000 0.978 71 S CA 0.995 59.210 58.200 0.025 0.000 0.934 71 S CB -0.413 62.788 63.200 0.001 0.000 0.766 71 S HN 0.672 nan 8.310 nan 0.000 0.533 72 E N 1.194 121.405 120.200 0.019 0.000 2.409 72 E HA -0.063 4.288 4.350 0.001 0.000 0.198 72 E C 2.056 178.674 176.600 0.030 0.000 1.024 72 E CA 1.013 57.428 56.400 0.026 0.000 0.861 72 E CB -0.325 29.390 29.700 0.026 0.000 0.788 72 E HN 0.716 nan 8.360 nan 0.000 0.521 73 V N -1.386 118.547 119.914 0.031 0.000 2.759 73 V HA -0.162 3.959 4.120 0.001 0.000 0.256 73 V C 1.775 177.905 176.094 0.059 0.000 1.080 73 V CA 1.290 63.620 62.300 0.051 0.000 1.101 73 V CB -0.477 31.388 31.823 0.069 0.000 0.698 73 V HN 0.190 nan 8.190 nan 0.000 0.477 74 L N 1.009 122.245 121.223 0.022 0.000 2.354 74 L HA 0.088 4.429 4.340 0.001 0.000 0.212 74 L C 2.649 179.525 176.870 0.011 0.000 1.091 74 L CA 1.327 56.168 54.840 0.003 0.000 0.828 74 L CB -0.476 41.558 42.059 -0.042 0.000 0.973 74 L HN 0.567 nan 8.230 nan 0.000 0.461 75 T N -3.619 110.946 114.554 0.019 0.000 2.990 75 T HA 0.408 4.758 4.350 0.001 0.000 0.249 75 T C 1.107 175.847 174.700 0.067 0.000 1.039 75 T CA 0.390 62.515 62.100 0.042 0.000 1.036 75 T CB 0.517 69.414 68.868 0.048 0.000 0.994 75 T HN 0.378 nan 8.240 nan 0.000 0.489 76 G N 1.242 110.072 108.800 0.051 0.000 2.750 76 G HA2 -0.163 3.798 3.960 0.001 0.000 0.228 76 G HA3 -0.163 3.798 3.960 0.001 0.000 0.228 76 G C -0.905 174.022 174.900 0.046 0.000 1.367 76 G CA -0.209 44.915 45.100 0.040 0.000 0.871 76 G HN 0.733 nan 8.290 nan 0.000 0.560 77 D N -0.677 119.727 120.400 0.006 0.000 2.274 77 D HA 0.535 5.175 4.640 0.001 0.000 0.239 77 D C 0.222 176.475 176.300 -0.079 0.000 1.104 77 D CA -0.498 53.481 54.000 -0.035 0.000 0.840 77 D CB 0.919 41.678 40.800 -0.068 0.000 1.100 77 D HN 0.571 nan 8.370 nan 0.000 0.477 78 L N 5.793 126.936 121.223 -0.134 0.000 2.277 78 L HA 0.497 4.837 4.340 0.001 0.000 0.284 78 L C -2.096 174.601 176.870 -0.288 0.000 1.028 78 L CA -1.807 52.858 54.840 -0.292 0.000 0.835 78 L CB 0.911 42.543 42.059 -0.712 0.000 1.215 78 L HN 0.416 nan 8.230 nan 0.000 0.425 79 P HA -0.000 nan 4.420 nan 0.000 0.267 79 P C -0.559 176.610 177.300 -0.218 0.000 1.201 79 P CA -0.145 62.813 63.100 -0.236 0.000 0.775 79 P CB 0.247 31.838 31.700 -0.182 0.000 0.854 80 T N 0.461 114.896 114.554 -0.198 0.000 2.793 80 T HA 0.225 4.576 4.350 0.001 0.000 0.289 80 T C -1.558 173.077 174.700 -0.108 0.000 0.956 80 T CA -1.192 60.822 62.100 -0.142 0.000 1.177 80 T CB -1.060 67.740 68.868 -0.113 0.000 0.897 80 T HN 0.224 nan 8.240 nan 0.000 0.533 92 E N -0.677 119.556 120.200 0.055 0.000 2.401 92 E HA -0.114 4.236 4.350 0.001 0.000 0.199 92 E C 1.262 177.891 176.600 0.049 0.000 1.023 92 E CA 1.517 57.939 56.400 0.036 0.000 0.859 92 E CB -0.431 29.285 29.700 0.026 0.000 0.780 92 E HN 0.744 nan 8.360 nan 0.000 0.523 93 Y N 0.277 120.561 120.300 -0.027 0.000 2.403 93 Y HA -0.161 4.389 4.550 0.001 0.000 0.291 93 Y C 2.243 178.122 175.900 -0.035 0.000 1.143 93 Y CA 2.203 60.284 58.100 -0.031 0.000 1.257 93 Y CB -0.435 38.005 38.460 -0.034 0.000 0.984 93 Y HN 0.186 nan 8.280 nan 0.000 0.550 94 K N 0.294 120.690 120.400 -0.007 0.000 2.057 94 K HA -0.008 4.312 4.320 0.001 0.000 0.207 94 K C 2.305 178.829 176.600 -0.126 0.000 1.049 94 K CA 1.431 57.677 56.287 -0.067 0.000 0.931 94 K CB -1.594 30.896 32.500 -0.015 0.000 0.714 94 K HN 0.509 nan 8.250 nan 0.000 0.440 95 A N 0.709 123.468 122.820 -0.101 0.000 1.933 95 A HA 0.017 4.337 4.320 0.001 0.000 0.218 95 A C 2.431 179.926 177.584 -0.148 0.000 1.175 95 A CA 1.568 53.544 52.037 -0.101 0.000 0.628 95 A CB -0.363 18.596 19.000 -0.067 0.000 0.814 95 A HN 0.504 nan 8.150 nan 0.000 0.444 96 I N -0.434 120.002 120.570 -0.223 0.000 2.315 96 I HA -0.237 3.933 4.170 0.001 0.000 0.248 96 I C 2.518 178.434 176.117 -0.336 0.000 1.117 96 I CA 1.673 62.802 61.300 -0.286 0.000 1.404 96 I CB -0.184 37.583 38.000 -0.387 0.000 1.071 96 I HN 0.621 nan 8.210 nan 0.000 0.419 97 E N 1.597 121.543 120.200 -0.423 0.000 2.106 97 E HA -0.285 4.066 4.350 0.001 0.000 0.192 97 E C 2.208 178.706 176.600 -0.170 0.000 0.984 97 E CA 1.182 57.401 56.400 -0.300 0.000 0.806 97 E CB -0.066 29.456 29.700 -0.296 0.000 0.750 97 E HN 0.319 nan 8.360 nan 0.000 0.458 98 K N 0.133 120.443 120.400 -0.151 0.000 2.103 98 K HA -0.144 4.177 4.320 0.001 0.000 0.207 98 K C 1.934 178.480 176.600 -0.090 0.000 1.048 98 K CA 1.421 57.646 56.287 -0.102 0.000 0.930 98 K CB 0.002 32.447 32.500 -0.092 0.000 0.716 98 K HN 0.196 nan 8.250 nan 0.000 0.444 99 I N 1.029 121.536 120.570 -0.105 0.000 2.353 99 I HA -0.130 4.041 4.170 0.001 0.000 0.248 99 I C 2.441 178.513 176.117 -0.075 0.000 1.119 99 I CA 1.179 62.429 61.300 -0.084 0.000 1.417 99 I CB -1.621 36.327 38.000 -0.087 0.000 1.078 99 I HN 0.161 nan 8.210 nan 0.000 0.421 100 A N 0.300 123.066 122.820 -0.090 0.000 1.898 100 A HA -0.211 4.110 4.320 0.001 0.000 0.216 100 A C 2.278 179.837 177.584 -0.042 0.000 1.181 100 A CA 1.221 53.216 52.037 -0.071 0.000 0.620 100 A CB -0.591 18.360 19.000 -0.082 0.000 0.819 100 A HN 0.457 nan 8.150 nan 0.000 0.442 101 Q N -1.199 118.580 119.800 -0.035 0.000 2.014 101 Q HA -0.305 4.035 4.340 0.001 0.000 0.207 101 Q C 2.393 178.394 176.000 0.001 0.000 0.993 101 Q CA 2.012 57.815 55.803 -0.000 0.000 0.850 101 Q CB -0.235 28.498 28.738 -0.007 0.000 0.916 101 Q HN 0.707 nan 8.270 nan 0.000 0.417 102 Q N 1.044 120.830 119.800 -0.022 0.000 2.084 102 Q HA -0.149 4.192 4.340 0.001 0.000 0.202 102 Q C 1.659 177.645 176.000 -0.024 0.000 0.978 102 Q CA 1.642 57.431 55.803 -0.024 0.000 0.844 102 Q CB 0.012 28.728 28.738 -0.036 0.000 0.898 102 Q HN 0.181 nan 8.270 nan 0.000 0.426 103 K N -0.406 119.975 120.400 -0.032 0.000 2.089 103 K HA -0.207 4.114 4.320 0.001 0.000 0.210 103 K C 1.972 178.558 176.600 -0.024 0.000 1.048 103 K CA 1.473 57.738 56.287 -0.036 0.000 0.926 103 K CB -0.350 32.117 32.500 -0.055 0.000 0.714 103 K HN 0.202 nan 8.250 nan 0.000 0.448 104 L N 0.793 122.017 121.223 0.002 0.000 2.027 104 L HA -0.138 4.203 4.340 0.001 0.000 0.206 104 L C 2.218 179.129 176.870 0.069 0.000 1.074 104 L CA 1.276 56.162 54.840 0.076 0.000 0.745 104 L CB -0.439 41.696 42.059 0.127 0.000 0.898 104 L HN -0.100 nan 8.230 nan 0.000 0.433 105 V N -0.438 119.486 119.914 0.015 0.000 2.282 105 V HA -0.289 3.832 4.120 0.001 0.000 0.249 105 V C 1.091 177.131 176.094 -0.091 0.000 1.057 105 V CA 1.319 63.584 62.300 -0.059 0.000 1.032 105 V CB -0.762 31.046 31.823 -0.025 0.000 0.645 105 V HN 0.413 nan 8.190 nan 0.000 0.447 109 P HA 0.127 nan 4.420 nan 0.000 0.265 109 P C 0.930 178.190 177.300 -0.067 0.000 1.193 109 P CA 0.264 63.313 63.100 -0.086 0.000 0.765 109 P CB 0.734 32.404 31.700 -0.049 0.000 0.823 110 E N 2.681 122.852 120.200 -0.048 0.000 2.136 110 E HA -0.342 4.009 4.350 0.001 0.000 0.202 110 E C 1.438 178.029 176.600 -0.015 0.000 1.019 110 E CA 1.656 58.037 56.400 -0.032 0.000 0.819 110 E CB -0.024 29.661 29.700 -0.024 0.000 0.739 110 E HN 0.569 nan 8.360 nan 0.000 0.458 111 E N -0.384 119.813 120.200 -0.006 0.000 2.333 111 E HA -0.142 4.209 4.350 0.001 0.000 0.198 111 E C 1.612 178.229 176.600 0.029 0.000 1.007 111 E CA 0.697 57.103 56.400 0.010 0.000 0.845 111 E CB 0.108 29.816 29.700 0.013 0.000 0.766 111 E HN 0.372 nan 8.360 nan 0.000 0.507 112 L N -0.620 120.628 121.223 0.042 0.000 2.766 112 L HA 0.242 4.583 4.340 0.001 0.000 0.242 112 L C 2.167 179.117 176.870 0.133 0.000 1.136 112 L CA -0.215 54.694 54.840 0.116 0.000 0.933 112 L CB 0.121 42.294 42.059 0.191 0.000 1.241 112 L HN -0.037 nan 8.230 nan 0.000 0.522 113 R N 1.310 121.832 120.500 0.037 0.000 2.115 113 R HA -0.156 4.184 4.340 0.001 0.000 0.230 113 R C 1.881 178.194 176.300 0.021 0.000 1.111 113 R CA 1.785 57.889 56.100 0.006 0.000 0.976 113 R CB -0.031 30.246 30.300 -0.039 0.000 0.870 113 R HN 0.478 nan 8.270 nan 0.000 0.445 114 D N 0.307 120.714 120.400 0.011 0.000 2.263 114 D HA -0.176 4.465 4.640 0.001 0.000 0.208 114 D C 1.682 177.955 176.300 -0.045 0.000 0.971 114 D CA 0.829 54.826 54.000 -0.005 0.000 0.867 114 D CB -0.032 40.765 40.800 -0.006 0.000 0.929 114 D HN 0.325 nan 8.370 nan 0.000 0.492 115 I N -0.457 120.075 120.570 -0.063 0.000 2.277 115 I HA -0.122 4.048 4.170 0.001 0.000 0.243 115 I C 2.068 177.956 176.117 -0.382 0.000 1.094 115 I CA 0.751 61.911 61.300 -0.233 0.000 1.393 115 I CB -0.724 37.086 38.000 -0.316 0.000 1.078 115 I HN -0.102 nan 8.210 nan 0.000 0.417 116 F N 1.290 121.146 119.950 -0.157 0.000 2.473 116 F HA 0.133 4.661 4.527 0.001 0.000 0.294 116 F C 2.660 178.345 175.800 -0.193 0.000 1.103 116 F CA 0.810 58.666 58.000 -0.239 0.000 1.442 116 F CB -0.588 38.189 39.000 -0.372 0.000 1.097 116 F HN -0.059 nan 8.300 nan 0.000 0.547 117 A N 1.155 123.984 122.820 0.016 0.000 1.865 117 A HA -0.154 4.167 4.320 0.001 0.000 0.217 117 A C -0.255 177.362 177.584 0.055 0.000 1.191 117 A CA 1.753 53.809 52.037 0.032 0.000 0.623 117 A CB -2.049 16.978 19.000 0.044 0.000 0.826 117 A HN 0.195 nan 8.150 nan 0.000 0.444 118 P HA -0.058 nan 4.420 nan 0.000 0.223 118 P C 1.300 178.637 177.300 0.062 0.000 1.151 118 P CA 0.728 63.840 63.100 0.020 0.000 0.787 118 P CB -0.171 31.473 31.700 -0.092 0.000 0.788 119 L N -1.377 119.829 121.223 -0.030 0.000 2.156 119 L HA -0.068 4.273 4.340 0.001 0.000 0.208 119 L C 2.235 179.189 176.870 0.139 0.000 1.095 119 L CA 0.985 55.810 54.840 -0.026 0.000 0.770 119 L CB -0.652 41.191 42.059 -0.359 0.000 0.914 119 L HN -0.078 nan 8.230 nan 0.000 0.439 120 I N -0.780 119.856 120.570 0.110 0.000 2.585 120 I HA -0.017 4.153 4.170 0.001 0.000 0.254 120 I C 0.795 177.008 176.117 0.161 0.000 1.129 120 I CA 0.548 61.956 61.300 0.181 0.000 1.455 120 I CB -0.642 37.450 38.000 0.154 0.000 1.111 120 I HN 0.177 nan 8.210 nan 0.000 0.433 121 D N 1.171 121.651 120.400 0.133 0.000 2.193 121 D HA 0.123 4.764 4.640 0.001 0.000 0.249 121 D C -0.218 176.104 176.300 0.036 0.000 1.034 121 D CA -0.245 53.801 54.000 0.076 0.000 0.902 121 D CB 1.138 41.989 40.800 0.086 0.000 1.182 121 D HN -0.156 nan 8.370 nan 0.000 0.436 122 E N 1.605 121.707 120.200 -0.162 0.000 1.999 122 E HA 0.117 4.468 4.350 0.001 0.000 0.296 122 E C -0.276 176.237 176.600 -0.144 0.000 1.187 122 E CA 0.281 56.350 56.400 -0.551 0.000 1.229 122 E CB 0.113 29.472 29.700 -0.568 0.000 1.131 122 E HN 0.478 nan 8.360 nan 0.000 0.478 123 H N 0.063 119.121 119.070 -0.020 0.000 2.089 123 H HA 0.359 4.916 4.556 0.001 0.000 0.206 123 H C 1.712 177.097 175.328 0.096 0.000 0.872 123 H CA 0.957 57.023 56.048 0.030 0.000 0.979 123 H CB -0.379 29.389 29.762 0.010 0.000 1.266 123 H HN 0.180 nan 8.280 nan 0.000 0.389 124 A N 0.959 123.620 122.820 -0.266 0.000 1.903 124 A HA -0.185 4.136 4.320 0.001 0.000 0.219 124 A C 0.233 177.850 177.584 0.054 0.000 1.191 124 A CA 1.245 53.180 52.037 -0.170 0.000 0.638 124 A CB -1.488 17.465 19.000 -0.077 0.000 0.823 124 A HN 0.485 nan 8.150 nan 0.000 0.451 125 Y N 1.800 122.063 120.300 -0.061 0.000 2.852 125 Y HA 0.152 4.702 4.550 0.001 0.000 0.343 125 Y C 1.491 177.376 175.900 -0.024 0.000 1.280 125 Y CA -0.119 57.965 58.100 -0.027 0.000 1.604 125 Y CB -0.517 37.947 38.460 0.006 0.000 1.216 125 Y HN 0.385 nan 8.280 nan 0.000 0.541 126 S N 1.220 116.966 115.700 0.075 0.000 2.579 126 S HA 0.012 4.482 4.470 0.001 0.000 0.275 126 S C 0.833 175.475 174.600 0.071 0.000 1.345 126 S CA -0.369 57.861 58.200 0.049 0.000 1.031 126 S CB 0.791 63.996 63.200 0.010 0.000 0.892 126 S HN 0.630 nan 8.310 nan 0.000 0.529 127 D N 1.947 122.379 120.400 0.054 0.000 2.133 127 D HA -0.034 4.607 4.640 0.001 0.000 0.195 127 D C 2.390 178.714 176.300 0.040 0.000 0.997 127 D CA 2.114 56.145 54.000 0.052 0.000 0.840 127 D CB -0.619 40.201 40.800 0.034 0.000 0.947 127 D HN 0.881 nan 8.370 nan 0.000 0.452 128 E N 1.105 121.317 120.200 0.020 0.000 2.110 128 E HA -0.257 4.094 4.350 0.001 0.000 0.193 128 E C 1.849 178.446 176.600 -0.005 0.000 0.988 128 E CA 1.536 57.938 56.400 0.004 0.000 0.804 128 E CB -0.904 28.793 29.700 -0.004 0.000 0.745 128 E HN 0.511 nan 8.360 nan 0.000 0.458 129 E N -0.298 119.898 120.200 -0.007 0.000 2.072 129 E HA -0.066 4.284 4.350 0.001 0.000 0.191 129 E C 2.739 179.329 176.600 -0.016 0.000 0.985 129 E CA 1.505 57.874 56.400 -0.051 0.000 0.801 129 E CB -0.187 29.451 29.700 -0.104 0.000 0.750 129 E HN 0.528 nan 8.360 nan 0.000 0.452 130 K N 0.930 121.406 120.400 0.126 0.000 2.097 130 K HA -0.103 4.218 4.320 0.001 0.000 0.205 130 K C 2.021 178.677 176.600 0.093 0.000 1.050 130 K CA 1.567 58.005 56.287 0.252 0.000 0.938 130 K CB -1.075 31.589 32.500 0.273 0.000 0.718 130 K HN 0.102 nan 8.250 nan 0.000 0.442 131 S N 0.319 116.047 115.700 0.046 0.000 2.356 131 S HA -0.087 4.384 4.470 0.001 0.000 0.223 131 S C 2.133 176.722 174.600 -0.018 0.000 1.032 131 S CA 1.350 59.557 58.200 0.013 0.000 1.005 131 S CB -0.340 62.864 63.200 0.006 0.000 0.867 131 S HN 0.502 nan 8.310 nan 0.000 0.449 132 L N 1.052 122.256 121.223 -0.033 0.000 2.079 132 L HA -0.066 4.275 4.340 0.001 0.000 0.210 132 L C 2.501 179.322 176.870 -0.081 0.000 1.081 132 L CA 0.965 55.771 54.840 -0.057 0.000 0.752 132 L CB -0.511 41.512 42.059 -0.060 0.000 0.896 132 L HN 0.250 nan 8.230 nan 0.000 0.433 133 V N -0.398 119.459 119.914 -0.095 0.000 2.453 133 V HA -0.233 3.888 4.120 0.001 0.000 0.247 133 V C 2.390 178.400 176.094 -0.139 0.000 1.048 133 V CA 1.577 63.781 62.300 -0.160 0.000 1.049 133 V CB -0.440 31.228 31.823 -0.259 0.000 0.672 133 V HN 0.395 nan 8.190 nan 0.000 0.457 134 K N -0.281 120.073 120.400 -0.077 0.000 2.097 134 K HA -0.183 4.138 4.320 0.001 0.000 0.205 134 K C 2.296 178.889 176.600 -0.011 0.000 1.050 134 K CA 1.328 57.609 56.287 -0.010 0.000 0.938 134 K CB -0.186 32.330 32.500 0.027 0.000 0.718 134 K HN 0.520 nan 8.250 nan 0.000 0.442 135 Q N 0.195 119.972 119.800 -0.038 0.000 2.030 135 Q HA -0.173 4.167 4.340 0.001 0.000 0.204 135 Q C 2.265 178.217 176.000 -0.080 0.000 0.986 135 Q CA 1.657 57.427 55.803 -0.055 0.000 0.843 135 Q CB -0.230 28.466 28.738 -0.069 0.000 0.904 135 Q HN 0.359 nan 8.270 nan 0.000 0.420 136 A N 1.350 124.107 122.820 -0.104 0.000 1.877 136 A HA -0.259 4.062 4.320 0.001 0.000 0.216 136 A C 1.895 179.441 177.584 -0.063 0.000 1.186 136 A CA 1.752 53.708 52.037 -0.135 0.000 0.620 136 A CB -0.741 18.175 19.000 -0.140 0.000 0.822 136 A HN 0.442 nan 8.150 nan 0.000 0.443 137 D N -0.028 120.367 120.400 -0.009 0.000 2.123 137 D HA -0.135 4.506 4.640 0.001 0.000 0.196 137 D C 2.132 178.527 176.300 0.158 0.000 0.992 137 D CA 1.500 55.566 54.000 0.110 0.000 0.833 137 D CB -0.058 40.849 40.800 0.178 0.000 0.954 137 D HN 0.347 nan 8.370 nan 0.000 0.455 138 A N 0.866 123.742 122.820 0.094 0.000 1.902 138 A HA -0.109 4.212 4.320 0.001 0.000 0.217 138 A C 2.553 180.205 177.584 0.113 0.000 1.181 138 A CA 0.789 52.887 52.037 0.101 0.000 0.623 138 A CB -0.781 18.245 19.000 0.043 0.000 0.818 138 A HN 0.314 nan 8.150 nan 0.000 0.443 139 L N -0.828 120.417 121.223 0.036 0.000 2.042 139 L HA -0.268 4.073 4.340 0.001 0.000 0.210 139 L C 2.678 179.618 176.870 0.117 0.000 1.076 139 L CA 1.443 56.303 54.840 0.034 0.000 0.749 139 L CB -0.571 41.401 42.059 -0.145 0.000 0.893 139 L HN 0.499 nan 8.230 nan 0.000 0.432 140 C N -0.803 118.564 119.300 0.112 0.000 2.450 140 C HA -0.033 4.428 4.460 0.001 0.000 0.279 140 C C 3.093 178.256 174.990 0.288 0.000 1.335 140 C CA 0.411 59.531 59.018 0.169 0.000 1.749 140 C CB -0.979 26.860 27.740 0.166 0.000 1.963 140 C HN 0.606 nan 8.230 nan 0.000 0.501 141 A N -0.383 122.657 122.820 0.367 0.000 1.877 141 A HA -0.234 4.086 4.320 0.001 0.000 0.216 141 A C 1.990 179.801 177.584 0.379 0.000 1.186 141 A CA 1.793 54.121 52.037 0.485 0.000 0.620 141 A CB -0.998 18.277 19.000 0.458 0.000 0.822 141 A HN 0.631 nan 8.150 nan 0.000 0.443 142 Y N 0.591 120.980 120.300 0.149 0.000 2.145 142 Y HA -0.183 4.367 4.550 0.001 0.000 0.286 142 Y C 2.044 177.925 175.900 -0.032 0.000 1.145 142 Y CA 1.825 59.962 58.100 0.061 0.000 1.148 142 Y CB -0.356 38.131 38.460 0.045 0.000 0.981 142 Y HN 0.218 nan 8.280 nan 0.000 0.507 143 L N 0.229 121.415 121.223 -0.061 0.000 2.043 143 L HA -0.293 4.048 4.340 0.001 0.000 0.212 143 L C 2.483 179.210 176.870 -0.239 0.000 1.075 143 L CA 2.085 56.754 54.840 -0.285 0.000 0.752 143 L CB -0.681 41.168 42.059 -0.349 0.000 0.891 143 L HN 0.194 nan 8.230 nan 0.000 0.432 144 K N 0.112 120.424 120.400 -0.147 0.000 2.057 144 K HA -0.148 4.172 4.320 0.001 0.000 0.207 144 K C 2.084 178.365 176.600 -0.532 0.000 1.049 144 K CA 1.884 58.012 56.287 -0.266 0.000 0.931 144 K CB -0.685 31.714 32.500 -0.168 0.000 0.714 144 K HN 0.258 nan 8.250 nan 0.000 0.440 145 C N 0.803 119.822 119.300 -0.468 0.000 2.398 145 C HA -0.084 4.376 4.460 0.001 0.000 0.276 145 C C 2.520 177.277 174.990 -0.388 0.000 1.222 145 C CA 0.884 59.643 59.018 -0.432 0.000 1.746 145 C CB -1.123 26.520 27.740 -0.163 0.000 2.039 145 C HN 0.505 nan 8.230 nan 0.000 0.470 146 L N 0.495 121.484 121.223 -0.389 0.000 2.042 146 L HA -0.189 4.152 4.340 0.001 0.000 0.210 146 L C 2.679 179.434 176.870 -0.193 0.000 1.076 146 L CA 1.686 56.353 54.840 -0.289 0.000 0.749 146 L CB -0.961 40.925 42.059 -0.288 0.000 0.893 146 L HN 0.493 nan 8.230 nan 0.000 0.432 147 E N -0.163 119.917 120.200 -0.200 0.000 2.077 147 E HA -0.200 4.150 4.350 0.001 0.000 0.193 147 E C 2.162 178.638 176.600 -0.208 0.000 0.989 147 E CA 0.972 57.290 56.400 -0.136 0.000 0.800 147 E CB 0.024 29.657 29.700 -0.111 0.000 0.746 147 E HN 0.443 nan 8.360 nan 0.000 0.452 148 E N 0.540 120.507 120.200 -0.389 0.000 2.072 148 E HA -0.155 4.196 4.350 0.001 0.000 0.191 148 E C 2.203 178.673 176.600 -0.217 0.000 0.985 148 E CA 0.648 56.801 56.400 -0.412 0.000 0.801 148 E CB -0.112 29.035 29.700 -0.921 0.000 0.750 148 E HN 0.153 nan 8.360 nan 0.000 0.452 149 L N 0.796 121.904 121.223 -0.192 0.000 2.083 149 L HA -0.134 4.207 4.340 0.001 0.000 0.209 149 L C 2.342 179.152 176.870 -0.099 0.000 1.083 149 L CA 1.734 56.510 54.840 -0.106 0.000 0.752 149 L CB -0.834 41.163 42.059 -0.103 0.000 0.899 149 L HN 0.041 nan 8.230 nan 0.000 0.433 150 A N -1.064 121.693 122.820 -0.105 0.000 2.067 150 A HA 0.136 4.456 4.320 0.001 0.000 0.217 150 A C 2.286 179.848 177.584 -0.037 0.000 1.156 150 A CA 1.019 53.003 52.037 -0.089 0.000 0.683 150 A CB -0.599 18.380 19.000 -0.035 0.000 0.808 150 A HN 0.312 nan 8.150 nan 0.000 0.455 151 A N -1.500 121.294 122.820 -0.044 0.000 2.235 151 A HA 0.410 4.730 4.320 0.001 0.000 0.208 151 A C 1.639 179.205 177.584 -0.029 0.000 1.172 151 A CA 1.154 53.173 52.037 -0.031 0.000 0.786 151 A CB -0.842 18.129 19.000 -0.049 0.000 0.804 151 A HN 1.775 nan 8.150 nan 0.000 0.479 152 G N -0.781 107.998 108.800 -0.036 0.000 2.134 152 G HA2 -0.220 3.741 3.960 0.001 0.000 0.209 152 G HA3 -0.220 3.741 3.960 0.001 0.000 0.209 152 G C -0.132 174.763 174.900 -0.010 0.000 0.993 152 G CA 0.132 45.218 45.100 -0.022 0.000 0.669 152 G HN 0.630 nan 8.290 nan 0.000 0.519 153 N N 0.748 119.443 118.700 -0.009 0.000 2.546 153 N HA 0.359 5.100 4.740 0.001 0.000 0.238 153 N C 1.015 176.565 175.510 0.066 0.000 0.984 153 N CA -0.697 52.375 53.050 0.035 0.000 0.935 153 N CB 0.381 38.901 38.487 0.055 0.000 1.122 153 N HN 0.072 nan 8.380 nan 0.000 0.510 154 N N 2.077 120.804 118.700 0.047 0.000 2.494 154 N HA -0.037 4.703 4.740 0.001 0.000 0.182 154 N C 0.430 175.962 175.510 0.037 0.000 1.076 154 N CA 0.396 53.467 53.050 0.036 0.000 0.908 154 N CB 0.342 38.836 38.487 0.013 0.000 0.967 154 N HN 0.688 nan 8.380 nan 0.000 0.449 155 E N -0.540 119.687 120.200 0.046 0.000 2.333 155 E HA -0.119 4.231 4.350 0.001 0.000 0.198 155 E C 0.426 176.916 176.600 -0.184 0.000 1.007 155 E CA 0.692 57.058 56.400 -0.057 0.000 0.845 155 E CB -0.070 29.581 29.700 -0.083 0.000 0.766 155 E HN 0.334 nan 8.360 nan 0.000 0.507 156 F N -0.062 119.829 119.950 -0.098 0.000 2.727 156 F HA 0.039 4.567 4.527 0.001 0.000 0.302 156 F C 1.668 177.412 175.800 -0.094 0.000 1.097 156 F CA -0.139 57.777 58.000 -0.141 0.000 1.330 156 F CB 0.297 39.149 39.000 -0.247 0.000 1.084 156 F HN 0.015 nan 8.300 nan 0.000 0.578 157 L N 0.026 121.284 121.223 0.059 0.000 1.976 157 L HA -0.211 4.129 4.340 0.001 0.000 0.209 157 L C 2.319 179.213 176.870 0.040 0.000 1.071 157 L CA 1.950 56.813 54.840 0.039 0.000 0.746 157 L CB -1.206 40.866 42.059 0.020 0.000 0.890 157 L HN 0.194 nan 8.230 nan 0.000 0.432 158 L N -0.594 120.639 121.223 0.017 0.000 2.043 158 L HA -0.228 4.113 4.340 0.001 0.000 0.212 158 L C 2.744 179.645 176.870 0.053 0.000 1.075 158 L CA 1.506 56.359 54.840 0.021 0.000 0.752 158 L CB -1.108 40.947 42.059 -0.007 0.000 0.891 158 L HN 0.244 nan 8.230 nan 0.000 0.432 159 A N 0.146 122.999 122.820 0.055 0.000 1.930 159 A HA -0.213 4.108 4.320 0.001 0.000 0.217 159 A C 2.470 180.167 177.584 0.189 0.000 1.175 159 A CA 1.758 53.884 52.037 0.149 0.000 0.627 159 A CB -0.429 18.691 19.000 0.200 0.000 0.815 159 A HN 0.358 nan 8.150 nan 0.000 0.443 160 K N -0.747 119.744 120.400 0.151 0.000 2.009 160 K HA -0.160 4.161 4.320 0.001 0.000 0.210 160 K C 2.036 178.757 176.600 0.202 0.000 1.049 160 K CA 1.975 58.365 56.287 0.173 0.000 0.929 160 K CB -0.407 32.140 32.500 0.079 0.000 0.714 160 K HN 0.417 nan 8.250 nan 0.000 0.440 161 T N 1.140 115.773 114.554 0.131 0.000 2.720 161 T HA -0.181 4.170 4.350 0.001 0.000 0.268 161 T C 1.765 176.526 174.700 0.101 0.000 1.037 161 T CA 1.878 64.042 62.100 0.107 0.000 1.144 161 T CB -0.239 68.670 68.868 0.068 0.000 0.864 161 T HN 0.480 nan 8.240 nan 0.000 0.444 162 R N 0.809 121.371 120.500 0.103 0.000 2.153 162 R HA 0.142 4.483 4.340 0.001 0.000 0.218 162 R C 2.176 178.540 176.300 0.106 0.000 1.072 162 R CA 0.945 57.099 56.100 0.089 0.000 0.990 162 R CB -0.615 29.732 30.300 0.078 0.000 0.889 162 R HN 0.314 nan 8.270 nan 0.000 0.452 163 L N 1.200 122.522 121.223 0.165 0.000 2.217 163 L HA -0.031 4.310 4.340 0.001 0.000 0.211 163 L C 2.140 179.052 176.870 0.070 0.000 1.107 163 L CA 1.311 56.255 54.840 0.173 0.000 0.783 163 L CB -0.190 42.057 42.059 0.313 0.000 0.919 163 L HN 0.281 nan 8.230 nan 0.000 0.442 164 E N -0.055 120.190 120.200 0.075 0.000 2.153 164 E HA -0.205 4.145 4.350 0.001 0.000 0.194 164 E C 2.267 178.849 176.600 -0.030 0.000 0.988 164 E CA 1.050 57.427 56.400 -0.037 0.000 0.811 164 E CB -0.109 29.615 29.700 0.040 0.000 0.746 164 E HN 0.530 nan 8.360 nan 0.000 0.466 165 A N 0.865 123.691 122.820 0.010 0.000 1.897 165 A HA -0.117 4.204 4.320 0.001 0.000 0.215 165 A C 2.350 179.933 177.584 -0.002 0.000 1.181 165 A CA 1.482 53.522 52.037 0.005 0.000 0.620 165 A CB -0.690 18.320 19.000 0.018 0.000 0.821 165 A HN 0.143 nan 8.150 nan 0.000 0.443 166 T N 0.629 115.188 114.554 0.008 0.000 2.759 166 T HA -0.110 4.241 4.350 0.001 0.000 0.269 166 T C 1.774 176.462 174.700 -0.019 0.000 1.042 166 T CA 1.494 63.598 62.100 0.006 0.000 1.140 166 T CB -0.337 68.550 68.868 0.031 0.000 0.864 166 T HN 0.354 nan 8.240 nan 0.000 0.455 167 L N 0.406 121.596 121.223 -0.055 0.000 2.044 167 L HA -0.019 4.322 4.340 0.001 0.000 0.205 167 L C 2.955 179.782 176.870 -0.072 0.000 1.075 167 L CA 0.984 55.769 54.840 -0.092 0.000 0.747 167 L CB -0.440 41.498 42.059 -0.202 0.000 0.903 167 L HN 0.114 nan 8.230 nan 0.000 0.435 168 E N 0.500 120.662 120.200 -0.063 0.000 2.065 168 E HA -0.290 4.060 4.350 0.001 0.000 0.201 168 E C 2.226 178.808 176.600 -0.029 0.000 1.016 168 E CA 1.708 58.084 56.400 -0.041 0.000 0.818 168 E CB -0.252 29.430 29.700 -0.028 0.000 0.749 168 E HN 0.465 nan 8.360 nan 0.000 0.453 169 A N 1.031 123.838 122.820 -0.022 0.000 1.940 169 A HA -0.177 4.144 4.320 0.001 0.000 0.219 169 A C 1.984 179.558 177.584 -0.016 0.000 1.176 169 A CA 1.463 53.492 52.037 -0.014 0.000 0.631 169 A CB -0.366 18.631 19.000 -0.006 0.000 0.814 169 A HN 0.125 nan 8.150 nan 0.000 0.446 170 R N -0.976 119.510 120.500 -0.022 0.000 2.388 170 R HA 0.144 4.484 4.340 0.001 0.000 0.247 170 R C 0.597 176.876 176.300 -0.035 0.000 0.931 170 R CA -0.366 55.719 56.100 -0.024 0.000 1.082 170 R CB 0.007 30.294 30.300 -0.021 0.000 1.135 170 R HN 0.401 nan 8.270 nan 0.000 0.525 171 R N 1.935 122.412 120.500 -0.038 0.000 2.640 171 R HA -0.023 4.318 4.340 0.001 0.000 0.270 171 R C -0.368 175.900 176.300 -0.053 0.000 1.024 171 R CA 0.754 56.828 56.100 -0.044 0.000 1.085 171 R CB 0.477 30.753 30.300 -0.041 0.000 0.963 171 R HN 0.149 nan 8.270 nan 0.000 0.426 172 S N 1.438 117.098 115.700 -0.067 0.000 2.638 172 S HA 0.141 4.612 4.470 0.001 0.000 0.274 172 S C 0.456 174.956 174.600 -0.167 0.000 1.157 172 S CA -1.036 57.102 58.200 -0.104 0.000 0.826 172 S CB 1.833 64.980 63.200 -0.088 0.000 1.139 172 S HN 0.718 nan 8.310 nan 0.000 0.474 173 Q N 0.756 120.367 119.800 -0.314 0.000 2.030 173 Q HA -0.089 4.252 4.340 0.001 0.000 0.204 173 Q C 0.948 176.599 176.000 -0.582 0.000 0.986 173 Q CA 1.730 57.145 55.803 -0.646 0.000 0.843 173 Q CB -0.325 27.673 28.738 -1.234 0.000 0.904 173 Q HN 0.838 nan 8.270 nan 0.000 0.420 177 Y N 2.018 122.423 120.300 0.176 0.000 2.040 177 Y HA -0.150 4.400 4.550 0.001 0.000 0.275 177 Y C 1.121 177.164 175.900 0.238 0.000 1.171 177 Y CA 1.637 59.882 58.100 0.241 0.000 1.123 177 Y CB -0.336 38.374 38.460 0.418 0.000 0.963 177 Y HN 0.017 nan 8.280 nan 0.000 0.493 181 I N 0.017 120.372 120.570 -0.359 0.000 2.810 181 I HA 0.112 4.283 4.170 0.001 0.000 0.262 181 I C 1.754 177.559 176.117 -0.520 0.000 1.131 181 I CA 1.025 61.973 61.300 -0.587 0.000 1.453 181 I CB -0.674 36.701 38.000 -1.043 0.000 1.161 181 I HN -0.057 nan 8.210 nan 0.000 0.444 182 F N 0.083 119.889 119.950 -0.241 0.000 2.678 182 F HA 0.176 4.704 4.527 0.001 0.000 0.291 182 F C 2.246 178.070 175.800 0.040 0.000 1.123 182 F CA 0.361 58.213 58.000 -0.247 0.000 1.395 182 F CB -0.514 38.027 39.000 -0.765 0.000 1.121 182 F HN -0.264 nan 8.300 nan 0.000 0.592 183 V N 0.532 120.599 119.914 0.256 0.000 2.992 183 V HA -0.010 4.111 4.120 0.001 0.000 0.250 183 V C -0.656 175.652 176.094 0.357 0.000 1.090 183 V CA 0.972 63.505 62.300 0.389 0.000 1.101 183 V CB -1.217 30.802 31.823 0.327 0.000 0.743 183 V HN 0.113 nan 8.190 nan 0.000 0.468 184 P HA -0.039 nan 4.420 nan 0.000 0.221 184 P C 1.735 179.144 177.300 0.182 0.000 1.150 184 P CA 1.078 64.280 63.100 0.170 0.000 0.800 184 P CB -0.001 31.754 31.700 0.091 0.000 0.787 185 S N -1.018 114.781 115.700 0.165 0.000 2.447 185 S HA -0.044 4.426 4.470 0.001 0.000 0.233 185 S C 0.645 175.272 174.600 0.045 0.000 1.006 185 S CA 0.623 58.856 58.200 0.056 0.000 0.957 185 S CB -0.971 62.204 63.200 -0.041 0.000 0.773 185 S HN 0.130 nan 8.310 nan 0.000 0.507 186 F N 2.592 122.583 119.950 0.068 0.000 2.625 186 F HA 0.234 4.761 4.527 0.001 0.000 0.373 186 F C 0.911 176.778 175.800 0.111 0.000 1.158 186 F CA -0.211 57.828 58.000 0.066 0.000 1.354 186 F CB -1.768 37.270 39.000 0.062 0.000 1.692 186 F HN 0.264 nan 8.300 nan 0.000 0.634 187 H N 0.000 119.127 119.070 0.095 0.000 2.539 187 H HA 0.000 4.557 4.556 0.001 0.000 0.296 187 H CA 0.000 56.079 56.048 0.052 0.000 1.023 187 H CB 0.000 29.779 29.762 0.028 0.000 1.292 187 H HN 0.000 nan 8.280 nan 0.000 0.496