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 3dqz_1_D DATA FIRST_RESID 3 DATA SEQUENCE RKHHFVLVHN AYHGAWIWYK LKPLLESAGH RVTAVELAAS GIDPRPIQAV DATA SEQUENCE ETVDEYSKPL IETLKSLPEN EEVILVGFSF GGINIALAAD IFPAKIKVLV DATA SEQUENCE FLNAFLPDTT HVPSHVLDKY MEMPGGLGDC EFSSHETRNG TMSLLKMGPK DATA SEQUENCE FMKARLYQNC PIEDYELAKM LHRQGSFFTE DLSKKEKFSE EGYGSVQRVY DATA SEQUENCE VMSSEDKAIP CDFIRWMIDN FNVSKVYEID GGDHMVMLSK PQKLFDSLSA DATA SEQUENCE IATDY 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.180 176.300 -0.200 0.000 0.893 3 R CA 0.000 56.036 56.100 -0.107 0.000 0.921 3 R CB 0.000 30.217 30.300 -0.138 0.000 0.687 4 K N 2.214 122.462 120.400 -0.253 0.000 2.118 4 K HA 0.449 4.770 4.320 0.001 0.000 0.267 4 K C -0.570 175.873 176.600 -0.263 0.000 0.991 4 K CA -0.661 55.519 56.287 -0.178 0.000 0.916 4 K CB 0.929 33.320 32.500 -0.181 0.000 1.041 4 K HN 0.675 nan 8.250 nan 0.000 0.455 5 H N -1.078 118.191 119.070 0.332 0.000 2.812 5 H HA 0.318 4.875 4.556 0.001 0.000 0.355 5 H C -0.741 174.667 175.328 0.134 0.000 1.207 5 H CA -0.696 55.401 56.048 0.082 0.000 1.217 5 H CB 1.365 31.000 29.762 -0.212 0.000 1.874 5 H HN 0.586 nan 8.280 nan 0.000 0.581 6 H N 1.143 120.215 119.070 0.002 0.000 2.623 6 H HA 0.261 4.818 4.556 0.001 0.000 0.299 6 H C -1.069 174.165 175.328 -0.155 0.000 1.052 6 H CA -0.697 55.349 56.048 -0.004 0.000 1.231 6 H CB 0.212 29.961 29.762 -0.022 0.000 1.389 6 H HN 0.323 nan 8.280 nan 0.000 0.469 7 F N 4.704 124.708 119.950 0.089 0.000 2.420 7 F HA 0.183 4.711 4.527 0.001 0.000 0.352 7 F C -0.041 175.606 175.800 -0.255 0.000 1.108 7 F CA -0.659 57.248 58.000 -0.155 0.000 1.162 7 F CB 1.227 40.120 39.000 -0.178 0.000 1.118 7 F HN 0.236 nan 8.300 nan 0.000 0.510 8 V N 5.860 125.628 119.914 -0.243 0.000 2.347 8 V HA 0.313 4.434 4.120 0.001 0.000 0.280 8 V C -0.048 175.862 176.094 -0.307 0.000 1.021 8 V CA -0.731 61.403 62.300 -0.276 0.000 0.847 8 V CB 1.153 32.781 31.823 -0.325 0.000 0.990 8 V HN 0.521 nan 8.190 nan 0.000 0.444 9 L N 5.714 126.693 121.223 -0.406 0.000 2.275 9 L HA 0.636 4.977 4.340 0.001 0.000 0.288 9 L C -0.563 176.079 176.870 -0.381 0.000 1.046 9 L CA -0.659 53.734 54.840 -0.744 0.000 0.805 9 L CB 1.714 42.824 42.059 -1.582 0.000 1.193 9 L HN 0.335 nan 8.230 nan 0.000 0.426 10 V N 2.181 122.009 119.914 -0.143 0.000 2.407 10 V HA 0.240 4.360 4.120 0.001 0.000 0.291 10 V C -0.089 176.236 176.094 0.384 0.000 1.018 10 V CA -0.832 61.509 62.300 0.069 0.000 0.842 10 V CB 1.152 32.915 31.823 -0.100 0.000 0.996 10 V HN 0.844 nan 8.190 nan 0.000 0.426 11 H N 3.724 123.113 119.070 0.531 0.000 2.598 11 H HA 0.478 5.034 4.556 0.001 0.000 0.371 11 H C 0.336 175.832 175.328 0.282 0.000 1.468 11 H CA -0.646 55.643 56.048 0.402 0.000 1.454 11 H CB 0.338 30.193 29.762 0.155 0.000 1.579 11 H HN 0.624 nan 8.280 nan 0.000 0.611 12 N N -0.173 118.747 118.700 0.366 0.000 2.447 12 N HA 0.334 5.075 4.740 0.001 0.000 0.271 12 N C -0.472 175.310 175.510 0.454 0.000 1.226 12 N CA -0.457 52.728 53.050 0.225 0.000 0.980 12 N CB 0.465 38.871 38.487 -0.136 0.000 1.206 12 N HN 0.930 nan 8.380 nan 0.000 0.558 13 A N -1.034 121.954 122.820 0.280 0.000 2.425 13 A HA 0.335 4.656 4.320 0.001 0.000 0.242 13 A C -0.490 177.094 177.584 0.001 0.000 1.077 13 A CA -0.211 51.793 52.037 -0.055 0.000 0.781 13 A CB -0.842 17.740 19.000 -0.697 0.000 1.020 13 A HN 0.840 nan 8.150 nan 0.000 0.494 14 Y N -2.218 118.315 120.300 0.387 0.000 4.929 14 Y HA -0.263 4.288 4.550 0.001 0.000 0.253 14 Y C 0.478 176.449 175.900 0.118 0.000 0.946 14 Y CA 1.639 59.885 58.100 0.243 0.000 1.905 14 Y CB -2.880 35.717 38.460 0.227 0.000 1.400 14 Y HN 0.902 nan 8.280 nan 0.000 0.531 15 H N -1.497 117.808 119.070 0.391 0.000 3.196 15 H HA 0.880 5.436 4.556 0.001 0.000 0.303 15 H C 0.860 176.135 175.328 -0.087 0.000 1.605 15 H CA -0.472 55.715 56.048 0.231 0.000 1.351 15 H CB 1.494 31.260 29.762 0.006 0.000 1.860 15 H HN 0.207 nan 8.280 nan 0.000 0.697 16 G N -1.515 106.992 108.800 -0.487 0.000 2.682 16 G HA2 0.453 4.413 3.960 0.001 0.000 0.303 16 G HA3 0.453 4.413 3.960 0.001 0.000 0.303 16 G C 0.106 174.527 174.900 -0.798 0.000 1.341 16 G CA -0.233 44.372 45.100 -0.824 0.000 0.784 16 G HN 0.665 nan 8.290 nan 0.000 0.497 17 A N -0.237 122.413 122.820 -0.283 0.000 2.024 17 A HA -0.009 4.312 4.320 0.001 0.000 0.220 17 A C 1.952 179.603 177.584 0.111 0.000 1.164 17 A CA 2.095 54.208 52.037 0.128 0.000 0.643 17 A CB -1.027 18.114 19.000 0.235 0.000 0.806 17 A HN 1.052 nan 8.150 nan 0.000 0.451 18 W N 1.015 122.371 121.300 0.094 0.000 2.387 18 W HA -0.167 4.493 4.660 0.001 0.000 0.272 18 W C 1.464 178.077 176.519 0.156 0.000 1.224 18 W CA 0.996 58.405 57.345 0.106 0.000 1.210 18 W CB -1.070 28.407 29.460 0.028 0.000 1.125 18 W HN 0.543 nan 8.180 nan 0.000 0.572 19 I N -2.102 118.119 120.570 -0.581 0.000 2.756 19 I HA -0.075 4.096 4.170 0.001 0.000 0.262 19 I C 1.333 177.218 176.117 -0.388 0.000 1.225 19 I CA 1.264 62.178 61.300 -0.644 0.000 1.472 19 I CB -0.903 36.401 38.000 -1.160 0.000 1.094 19 I HN -0.139 nan 8.210 nan 0.000 0.454 20 W N 0.853 122.166 121.300 0.023 0.000 3.400 20 W HA 0.185 4.846 4.660 0.001 0.000 0.347 20 W C 1.849 178.400 176.519 0.053 0.000 1.218 20 W CA -0.725 56.612 57.345 -0.013 0.000 1.837 20 W CB -0.488 28.962 29.460 -0.017 0.000 1.067 20 W HN 0.305 nan 8.180 nan 0.000 0.701 21 Y N -0.354 120.061 120.300 0.191 0.000 2.509 21 Y HA 0.093 4.643 4.550 0.001 0.000 0.293 21 Y C 1.759 177.728 175.900 0.114 0.000 1.133 21 Y CA 1.014 59.213 58.100 0.165 0.000 1.283 21 Y CB -0.467 38.098 38.460 0.175 0.000 1.001 21 Y HN -0.117 nan 8.280 nan 0.000 0.555 22 K N -0.123 119.996 120.400 -0.469 0.000 2.202 22 K HA 0.057 4.378 4.320 0.001 0.000 0.201 22 K C 1.721 178.233 176.600 -0.146 0.000 1.051 22 K CA 0.819 56.870 56.287 -0.394 0.000 0.977 22 K CB -0.034 32.168 32.500 -0.496 0.000 0.792 22 K HN 0.277 nan 8.250 nan 0.000 0.469 23 L N 1.986 123.179 121.223 -0.049 0.000 2.131 23 L HA -0.022 4.319 4.340 0.001 0.000 0.206 23 L C 2.180 179.051 176.870 0.002 0.000 1.087 23 L CA 1.672 56.517 54.840 0.008 0.000 0.767 23 L CB -0.239 41.883 42.059 0.105 0.000 0.917 23 L HN -0.045 nan 8.230 nan 0.000 0.441 24 K N 0.068 120.498 120.400 0.050 0.000 2.020 24 K HA -0.143 4.178 4.320 0.001 0.000 0.212 24 K C -0.648 175.964 176.600 0.019 0.000 1.050 24 K CA 2.026 58.335 56.287 0.037 0.000 0.929 24 K CB -1.060 31.501 32.500 0.101 0.000 0.714 24 K HN 0.319 nan 8.250 nan 0.000 0.443 25 P HA -0.146 nan 4.420 nan 0.000 0.219 25 P C 1.422 178.684 177.300 -0.063 0.000 1.150 25 P CA 1.204 64.299 63.100 -0.009 0.000 0.814 25 P CB -0.018 31.678 31.700 -0.006 0.000 0.787 26 L N -1.002 120.151 121.223 -0.116 0.000 2.017 26 L HA -0.149 4.192 4.340 0.001 0.000 0.208 26 L C 2.866 179.627 176.870 -0.182 0.000 1.073 26 L CA 1.326 55.992 54.840 -0.290 0.000 0.745 26 L CB -1.033 40.799 42.059 -0.378 0.000 0.894 26 L HN -0.094 nan 8.230 nan 0.000 0.432 27 L N -0.413 120.845 121.223 0.059 0.000 1.976 27 L HA -0.230 4.110 4.340 0.001 0.000 0.209 27 L C 2.594 179.612 176.870 0.246 0.000 1.071 27 L CA 1.513 56.485 54.840 0.220 0.000 0.746 27 L CB -0.563 41.424 42.059 -0.119 0.000 0.890 27 L HN 0.279 nan 8.230 nan 0.000 0.432 28 E N -0.773 119.495 120.200 0.114 0.000 2.160 28 E HA -0.216 4.135 4.350 0.001 0.000 0.195 28 E C 2.279 178.909 176.600 0.049 0.000 0.991 28 E CA 1.272 57.727 56.400 0.091 0.000 0.810 28 E CB -0.101 29.631 29.700 0.054 0.000 0.742 28 E HN 0.270 nan 8.360 nan 0.000 0.466 29 S N -0.142 115.566 115.700 0.015 0.000 2.453 29 S HA -0.030 4.441 4.470 0.001 0.000 0.231 29 S C 1.795 176.392 174.600 -0.005 0.000 1.005 29 S CA 0.767 58.955 58.200 -0.022 0.000 0.949 29 S CB 0.050 63.203 63.200 -0.077 0.000 0.774 29 S HN 0.340 nan 8.310 nan 0.000 0.510 30 A N -0.242 122.619 122.820 0.068 0.000 2.251 30 A HA 0.509 4.830 4.320 0.001 0.000 0.209 30 A C 1.493 179.025 177.584 -0.087 0.000 1.187 30 A CA 0.770 52.870 52.037 0.105 0.000 0.823 30 A CB -0.644 18.631 19.000 0.457 0.000 0.846 30 A HN 1.061 nan 8.150 nan 0.000 0.486 31 G N -0.924 107.832 108.800 -0.073 0.000 2.131 31 G HA2 -0.176 3.784 3.960 0.001 0.000 0.223 31 G HA3 -0.176 3.784 3.960 0.001 0.000 0.223 31 G C -0.055 174.740 174.900 -0.175 0.000 0.990 31 G CA 0.110 45.131 45.100 -0.131 0.000 0.671 31 G HN 0.692 nan 8.290 nan 0.000 0.521 32 H N -0.298 118.861 119.070 0.149 0.000 2.482 32 H HA 0.529 5.085 4.556 0.001 0.000 0.344 32 H C 0.709 176.135 175.328 0.163 0.000 1.151 32 H CA -0.036 56.148 56.048 0.225 0.000 1.300 32 H CB 1.334 31.356 29.762 0.434 0.000 1.494 32 H HN 0.461 nan 8.280 nan 0.000 0.542 33 R N 1.343 122.005 120.500 0.270 0.000 2.312 33 R HA 0.440 4.781 4.340 0.001 0.000 0.311 33 R C -1.548 174.907 176.300 0.258 0.000 1.004 33 R CA -0.489 55.679 56.100 0.114 0.000 0.902 33 R CB 0.629 30.852 30.300 -0.129 0.000 1.073 33 R HN 0.291 nan 8.270 nan 0.000 0.457 34 V N 3.772 123.794 119.914 0.181 0.000 2.555 34 V HA 0.441 4.562 4.120 0.001 0.000 0.302 34 V C -0.572 175.623 176.094 0.169 0.000 1.038 34 V CA -0.656 61.768 62.300 0.206 0.000 0.887 34 V CB 2.268 34.141 31.823 0.084 0.000 0.991 34 V HN 0.927 nan 8.190 nan 0.000 0.434 35 T N 3.978 118.640 114.554 0.180 0.000 2.833 35 T HA 0.587 4.937 4.350 0.001 0.000 0.297 35 T C -0.073 174.618 174.700 -0.014 0.000 1.015 35 T CA -0.249 61.921 62.100 0.117 0.000 0.963 35 T CB 1.366 70.350 68.868 0.193 0.000 0.955 35 T HN 0.855 nan 8.240 nan 0.000 0.449 36 A N 3.991 126.818 122.820 0.011 0.000 2.478 36 A HA 0.607 4.928 4.320 0.001 0.000 0.327 36 A C 0.390 178.041 177.584 0.111 0.000 1.431 36 A CA -0.517 51.529 52.037 0.014 0.000 1.014 36 A CB -0.073 19.010 19.000 0.139 0.000 1.143 36 A HN 0.705 nan 8.150 nan 0.000 0.532 37 V N 2.172 122.136 119.914 0.084 0.000 2.655 37 V HA 0.068 4.189 4.120 0.001 0.000 0.300 37 V C 0.623 176.860 176.094 0.237 0.000 1.044 37 V CA 0.330 62.694 62.300 0.106 0.000 1.095 37 V CB 1.120 32.956 31.823 0.022 0.000 0.952 37 V HN 0.932 nan 8.190 nan 0.000 0.485 38 E N 4.604 124.919 120.200 0.191 0.000 2.073 38 E HA 0.449 4.800 4.350 0.001 0.000 0.269 38 E C -0.484 176.235 176.600 0.199 0.000 0.917 38 E CA -0.371 56.173 56.400 0.240 0.000 0.757 38 E CB 0.605 30.396 29.700 0.152 0.000 1.111 38 E HN 0.571 nan 8.360 nan 0.000 0.410 39 L N 2.206 123.608 121.223 0.298 0.000 2.468 39 L HA 0.378 4.718 4.340 0.001 0.000 0.253 39 L C 0.775 177.661 176.870 0.026 0.000 1.237 39 L CA -0.615 54.192 54.840 -0.054 0.000 0.823 39 L CB 0.318 42.047 42.059 -0.550 0.000 1.124 39 L HN 0.573 nan 8.230 nan 0.000 0.504 40 A N 0.896 123.700 122.820 -0.027 0.000 2.445 40 A HA 0.444 4.764 4.320 0.001 0.000 0.242 40 A C 0.999 178.765 177.584 0.304 0.000 1.075 40 A CA 0.280 52.409 52.037 0.153 0.000 0.777 40 A CB 0.163 19.268 19.000 0.175 0.000 1.013 40 A HN 1.329 nan 8.150 nan 0.000 0.493 41 A N 1.481 124.445 122.820 0.239 0.000 2.829 41 A HA -0.116 4.205 4.320 0.001 0.000 0.267 41 A C 0.690 178.428 177.584 0.258 0.000 1.370 41 A CA 1.348 53.525 52.037 0.234 0.000 0.900 41 A CB -2.342 16.814 19.000 0.259 0.000 1.044 41 A HN 1.438 nan 8.150 nan 0.000 0.691 42 S N -1.376 114.479 115.700 0.259 0.000 2.501 42 S HA 0.709 5.180 4.470 0.001 0.000 0.301 42 S C 1.219 175.916 174.600 0.162 0.000 1.096 42 S CA 0.337 58.689 58.200 0.252 0.000 1.063 42 S CB 1.610 65.024 63.200 0.357 0.000 1.042 42 S HN 2.327 nan 8.310 nan 0.000 0.494 43 G N 2.553 111.462 108.800 0.182 0.000 2.629 43 G HA2 -0.309 3.651 3.960 0.001 0.000 0.313 43 G HA3 -0.309 3.651 3.960 0.001 0.000 0.313 43 G C 0.604 175.592 174.900 0.146 0.000 1.217 43 G CA 0.669 45.909 45.100 0.233 0.000 0.994 43 G HN 1.242 nan 8.290 nan 0.000 0.549 44 I N -0.315 120.330 120.570 0.126 0.000 3.855 44 I HA 0.480 4.651 4.170 0.001 0.000 0.327 44 I C 0.383 176.546 176.117 0.076 0.000 1.359 44 I CA 0.304 61.650 61.300 0.078 0.000 1.142 44 I CB -0.065 37.971 38.000 0.060 0.000 1.041 44 I HN 0.287 nan 8.210 nan 0.000 0.403 45 D N 3.638 124.095 120.400 0.095 0.000 2.450 45 D HA 0.075 4.716 4.640 0.001 0.000 0.247 45 D C -0.975 175.372 176.300 0.077 0.000 1.162 45 D CA -1.273 52.782 54.000 0.091 0.000 0.879 45 D CB 1.065 41.934 40.800 0.116 0.000 1.163 45 D HN 0.157 nan 8.370 nan 0.000 0.472 46 P HA -0.092 nan 4.420 nan 0.000 0.230 46 P C -0.159 177.173 177.300 0.052 0.000 1.158 46 P CA 0.511 63.640 63.100 0.049 0.000 0.769 46 P CB 0.336 32.062 31.700 0.043 0.000 0.807 47 R N 0.974 121.516 120.500 0.070 0.000 2.340 47 R HA 0.330 4.671 4.340 0.001 0.000 0.300 47 R C -2.167 174.177 176.300 0.073 0.000 1.069 47 R CA -1.877 54.268 56.100 0.075 0.000 0.984 47 R CB -0.050 30.310 30.300 0.099 0.000 1.003 47 R HN 0.087 nan 8.270 nan 0.000 0.459 48 P HA -0.006 nan 4.420 nan 0.000 0.272 48 P C 0.423 177.750 177.300 0.045 0.000 1.240 48 P CA -0.294 62.821 63.100 0.026 0.000 0.791 48 P CB 0.533 32.226 31.700 -0.011 0.000 0.978 49 I N 1.006 121.591 120.570 0.025 0.000 2.493 49 I HA -0.199 3.972 4.170 0.001 0.000 0.254 49 I C 1.681 177.786 176.117 -0.021 0.000 1.160 49 I CA 1.699 63.021 61.300 0.036 0.000 1.445 49 I CB -0.674 37.324 38.000 -0.004 0.000 1.086 49 I HN 0.236 nan 8.210 nan 0.000 0.433 50 Q N 0.456 120.170 119.800 -0.143 0.000 2.291 50 Q HA 0.049 4.390 4.340 0.001 0.000 0.205 50 Q C 2.063 178.054 176.000 -0.015 0.000 0.970 50 Q CA 1.426 57.016 55.803 -0.354 0.000 0.876 50 Q CB -0.460 27.939 28.738 -0.565 0.000 0.935 50 Q HN 0.602 nan 8.270 nan 0.000 0.455 51 A N -0.488 122.358 122.820 0.045 0.000 2.251 51 A HA 0.166 4.487 4.320 0.001 0.000 0.209 51 A C 0.234 177.911 177.584 0.156 0.000 1.187 51 A CA 0.059 52.160 52.037 0.105 0.000 0.823 51 A CB 0.565 19.613 19.000 0.080 0.000 0.846 51 A HN 0.100 nan 8.150 nan 0.000 0.486 52 V N 0.989 121.021 119.914 0.197 0.000 2.266 52 V HA 0.187 4.308 4.120 0.001 0.000 0.271 52 V C 0.270 176.584 176.094 0.366 0.000 1.032 52 V CA -0.257 62.211 62.300 0.280 0.000 0.806 52 V CB 0.548 32.589 31.823 0.363 0.000 1.052 52 V HN 0.576 nan 8.190 nan 0.000 0.449 53 E N 1.927 122.309 120.200 0.304 0.000 2.400 53 E HA 0.052 4.403 4.350 0.001 0.000 0.195 53 E C 0.804 177.618 176.600 0.357 0.000 1.012 53 E CA 0.503 57.080 56.400 0.294 0.000 0.875 53 E CB 0.646 30.456 29.700 0.184 0.000 0.859 53 E HN 0.790 nan 8.360 nan 0.000 0.498 54 T N -3.053 111.691 114.554 0.317 0.000 2.907 54 T HA 0.236 4.587 4.350 0.001 0.000 0.292 54 T C 0.779 175.380 174.700 -0.165 0.000 1.043 54 T CA -0.816 61.397 62.100 0.188 0.000 1.003 54 T CB 1.979 70.900 68.868 0.088 0.000 1.084 54 T HN -0.176 nan 8.240 nan 0.000 0.483 55 V N 1.035 120.707 119.914 -0.404 0.000 2.490 55 V HA -0.124 3.997 4.120 0.001 0.000 0.250 55 V C 1.915 177.865 176.094 -0.241 0.000 1.061 55 V CA 2.200 64.072 62.300 -0.714 0.000 1.064 55 V CB -0.826 30.820 31.823 -0.295 0.000 0.670 55 V HN 0.939 nan 8.190 nan 0.000 0.461 56 D N -0.112 120.224 120.400 -0.107 0.000 2.117 56 D HA -0.179 4.461 4.640 0.001 0.000 0.197 56 D C 2.179 178.473 176.300 -0.009 0.000 0.987 56 D CA 1.713 55.691 54.000 -0.036 0.000 0.829 56 D CB -0.115 40.676 40.800 -0.014 0.000 0.961 56 D HN 0.635 nan 8.370 nan 0.000 0.460 57 E N -0.582 119.625 120.200 0.012 0.000 2.072 57 E HA -0.189 4.162 4.350 0.001 0.000 0.191 57 E C 1.968 178.619 176.600 0.086 0.000 0.985 57 E CA 0.488 56.925 56.400 0.062 0.000 0.801 57 E CB -0.186 29.578 29.700 0.108 0.000 0.750 57 E HN 0.304 nan 8.360 nan 0.000 0.452 58 Y N 1.557 121.799 120.300 -0.097 0.000 2.165 58 Y HA -0.245 4.306 4.550 0.001 0.000 0.286 58 Y C 2.102 177.991 175.900 -0.020 0.000 1.155 58 Y CA 1.795 59.858 58.100 -0.063 0.000 1.164 58 Y CB -0.110 38.162 38.460 -0.313 0.000 0.978 58 Y HN -0.088 nan 8.280 nan 0.000 0.513 59 S N -0.350 115.298 115.700 -0.087 0.000 2.558 59 S HA -0.028 4.443 4.470 0.001 0.000 0.217 59 S C 1.773 176.327 174.600 -0.076 0.000 0.975 59 S CA 0.451 58.569 58.200 -0.137 0.000 0.912 59 S CB -0.099 63.064 63.200 -0.061 0.000 0.776 59 S HN 0.417 nan 8.310 nan 0.000 0.526 60 K N 2.127 122.508 120.400 -0.033 0.000 2.059 60 K HA -0.155 4.165 4.320 0.001 0.000 0.212 60 K C -1.191 175.409 176.600 -0.000 0.000 1.050 60 K CA 1.727 58.017 56.287 0.003 0.000 0.927 60 K CB -0.868 31.647 32.500 0.024 0.000 0.714 60 K HN 0.246 nan 8.250 nan 0.000 0.447 61 P HA -0.169 nan 4.420 nan 0.000 0.216 61 P C 1.249 178.534 177.300 -0.024 0.000 1.150 61 P CA 0.889 63.983 63.100 -0.011 0.000 0.837 61 P CB -0.007 31.689 31.700 -0.007 0.000 0.786 62 L N -0.914 120.279 121.223 -0.050 0.000 2.005 62 L HA -0.115 4.225 4.340 0.001 0.000 0.207 62 L C 2.069 178.922 176.870 -0.027 0.000 1.072 62 L CA 1.891 56.697 54.840 -0.058 0.000 0.744 62 L CB -1.424 40.582 42.059 -0.089 0.000 0.895 62 L HN -0.188 nan 8.230 nan 0.000 0.433 63 I N 0.073 120.657 120.570 0.022 0.000 2.264 63 I HA -0.244 3.927 4.170 0.001 0.000 0.248 63 I C 2.495 178.647 176.117 0.057 0.000 1.111 63 I CA 1.265 62.637 61.300 0.121 0.000 1.382 63 I CB -0.578 37.519 38.000 0.163 0.000 1.060 63 I HN 0.336 nan 8.210 nan 0.000 0.418 64 E N -0.132 120.080 120.200 0.020 0.000 2.106 64 E HA -0.149 4.202 4.350 0.001 0.000 0.192 64 E C 2.258 178.824 176.600 -0.057 0.000 0.984 64 E CA 1.494 57.890 56.400 -0.005 0.000 0.806 64 E CB -0.299 29.407 29.700 0.009 0.000 0.750 64 E HN 0.399 nan 8.360 nan 0.000 0.458 65 T N 0.515 115.032 114.554 -0.062 0.000 2.708 65 T HA -0.097 4.254 4.350 0.001 0.000 0.266 65 T C 1.811 176.425 174.700 -0.145 0.000 1.037 65 T CA 1.147 63.202 62.100 -0.076 0.000 1.146 65 T CB -0.189 68.641 68.868 -0.064 0.000 0.865 65 T HN 0.121 nan 8.240 nan 0.000 0.435 66 L N 0.497 121.586 121.223 -0.224 0.000 2.109 66 L HA 0.005 4.345 4.340 0.001 0.000 0.207 66 L C 2.673 179.163 176.870 -0.634 0.000 1.086 66 L CA 1.118 55.721 54.840 -0.395 0.000 0.760 66 L CB -0.480 41.330 42.059 -0.415 0.000 0.910 66 L HN 0.190 nan 8.230 nan 0.000 0.437 67 K N 0.646 120.668 120.400 -0.630 0.000 2.032 67 K HA -0.190 4.131 4.320 0.001 0.000 0.209 67 K C 1.900 178.338 176.600 -0.269 0.000 1.048 67 K CA 1.868 57.840 56.287 -0.526 0.000 0.927 67 K CB -0.035 32.376 32.500 -0.148 0.000 0.712 67 K HN 0.342 nan 8.250 nan 0.000 0.441 68 S N 0.377 115.973 115.700 -0.172 0.000 2.660 68 S HA 0.117 4.588 4.470 0.001 0.000 0.227 68 S C 0.209 174.758 174.600 -0.085 0.000 0.948 68 S CA -0.621 57.522 58.200 -0.095 0.000 0.948 68 S CB -0.020 63.148 63.200 -0.052 0.000 0.779 68 S HN 0.089 nan 8.310 nan 0.000 0.487 69 L N 3.038 124.185 121.223 -0.127 0.000 2.380 69 L HA 0.454 4.795 4.340 0.001 0.000 0.273 69 L C -2.312 174.524 176.870 -0.057 0.000 1.138 69 L CA -1.911 52.882 54.840 -0.080 0.000 0.832 69 L CB -0.118 41.870 42.059 -0.118 0.000 1.124 69 L HN 0.046 nan 8.230 nan 0.000 0.454 70 P HA -0.010 nan 4.420 nan 0.000 0.263 70 P C -0.758 176.529 177.300 -0.022 0.000 1.175 70 P CA 0.056 63.144 63.100 -0.020 0.000 0.761 70 P CB 0.211 31.904 31.700 -0.012 0.000 0.794 71 E N 2.667 122.856 120.200 -0.018 0.000 2.438 71 E HA -0.061 4.290 4.350 0.001 0.000 0.261 71 E C 0.653 177.249 176.600 -0.007 0.000 1.103 71 E CA -0.136 56.256 56.400 -0.013 0.000 0.959 71 E CB -0.087 29.610 29.700 -0.004 0.000 0.958 71 E HN 0.367 nan 8.360 nan 0.000 0.447 72 N N -0.209 118.489 118.700 -0.002 0.000 2.900 72 N HA -0.243 4.498 4.740 0.001 0.000 0.240 72 N C -0.238 175.272 175.510 -0.001 0.000 0.953 72 N CA 1.601 54.651 53.050 0.001 0.000 0.950 72 N CB -1.114 37.374 38.487 0.001 0.000 1.102 72 N HN 0.708 nan 8.380 nan 0.000 0.593 73 E N 1.254 121.451 120.200 -0.004 0.000 2.354 73 E HA 0.244 4.595 4.350 0.001 0.000 0.269 73 E C -0.573 176.022 176.600 -0.008 0.000 1.036 73 E CA -0.004 56.398 56.400 0.003 0.000 0.876 73 E CB 0.634 30.346 29.700 0.018 0.000 1.009 73 E HN 0.148 nan 8.360 nan 0.000 0.416 74 E N 2.142 122.338 120.200 -0.006 0.000 2.256 74 E HA 0.402 4.753 4.350 0.001 0.000 0.267 74 E C -0.960 175.602 176.600 -0.065 0.000 0.892 74 E CA -1.002 55.379 56.400 -0.032 0.000 0.775 74 E CB 2.174 31.864 29.700 -0.016 0.000 1.207 74 E HN 0.406 nan 8.360 nan 0.000 0.420 75 V N -1.017 118.814 119.914 -0.138 0.000 3.113 75 V HA 0.596 4.717 4.120 0.001 0.000 0.316 75 V C -0.325 175.591 176.094 -0.296 0.000 1.125 75 V CA -1.021 61.133 62.300 -0.244 0.000 1.026 75 V CB 1.446 33.049 31.823 -0.368 0.000 1.080 75 V HN 0.603 nan 8.190 nan 0.000 0.444 76 I N 2.655 122.961 120.570 -0.440 0.000 2.291 76 I HA 0.318 4.488 4.170 0.001 0.000 0.290 76 I C -0.669 175.223 176.117 -0.374 0.000 1.050 76 I CA -0.363 60.647 61.300 -0.484 0.000 1.245 76 I CB 1.296 38.807 38.000 -0.815 0.000 1.405 76 I HN 0.453 nan 8.210 nan 0.000 0.478 77 L N 9.093 130.128 121.223 -0.314 0.000 2.261 77 L HA 0.379 4.720 4.340 0.001 0.000 0.289 77 L C -0.350 176.329 176.870 -0.317 0.000 1.059 77 L CA -0.134 54.530 54.840 -0.293 0.000 0.816 77 L CB 1.134 43.039 42.059 -0.256 0.000 1.191 77 L HN 0.255 nan 8.230 nan 0.000 0.431 78 V N 4.954 124.688 119.914 -0.299 0.000 2.350 78 V HA 0.653 4.774 4.120 0.001 0.000 0.276 78 V C 0.696 176.644 176.094 -0.243 0.000 1.028 78 V CA -0.391 61.734 62.300 -0.292 0.000 0.860 78 V CB 1.087 32.728 31.823 -0.304 0.000 0.990 78 V HN 0.880 nan 8.190 nan 0.000 0.453 79 G N 4.095 112.737 108.800 -0.263 0.000 2.437 79 G HA2 0.548 4.508 3.960 0.001 0.000 0.315 79 G HA3 0.548 4.508 3.960 0.001 0.000 0.315 79 G C -1.163 173.752 174.900 0.024 0.000 1.210 79 G CA -0.366 44.635 45.100 -0.166 0.000 0.943 79 G HN 0.489 nan 8.290 nan 0.000 0.471 80 F N 4.163 124.128 119.950 0.026 0.000 2.405 80 F HA 0.577 5.104 4.527 0.001 0.000 0.355 80 F C 0.938 176.737 175.800 -0.003 0.000 1.121 80 F CA 0.134 58.141 58.000 0.012 0.000 1.112 80 F CB 1.402 40.439 39.000 0.062 0.000 1.126 80 F HN 0.740 nan 8.300 nan 0.000 0.481 81 S N 4.838 120.210 115.700 -0.545 0.000 4.151 81 S HA -0.380 4.091 4.470 0.001 0.000 0.603 81 S C 1.033 175.570 174.600 -0.104 0.000 1.878 81 S CA 1.444 59.334 58.200 -0.518 0.000 4.246 81 S CB -1.864 60.864 63.200 -0.786 0.000 0.211 81 S HN 0.931 nan 8.310 nan 0.000 0.469 82 F N 3.073 122.972 119.950 -0.086 0.000 2.604 82 F HA 0.295 4.823 4.527 0.001 0.000 0.298 82 F C 1.971 177.773 175.800 0.003 0.000 1.131 82 F CA 1.590 59.587 58.000 -0.005 0.000 1.457 82 F CB -0.691 38.156 39.000 -0.255 0.000 1.095 82 F HN 0.417 nan 8.300 nan 0.000 0.574 83 G N -0.127 108.665 108.800 -0.013 0.000 2.559 83 G HA2 -0.155 3.806 3.960 0.001 0.000 0.216 83 G HA3 -0.155 3.806 3.960 0.001 0.000 0.216 83 G C 1.870 176.665 174.900 -0.175 0.000 1.126 83 G CA 0.573 45.624 45.100 -0.081 0.000 0.778 83 G HN 0.544 nan 8.290 nan 0.000 0.543 84 G N 1.050 109.779 108.800 -0.118 0.000 2.408 84 G HA2 -0.097 3.864 3.960 0.001 0.000 0.217 84 G HA3 -0.097 3.864 3.960 0.001 0.000 0.217 84 G C 1.609 176.461 174.900 -0.080 0.000 1.150 84 G CA 0.730 45.834 45.100 0.007 0.000 0.776 84 G HN 0.369 nan 8.290 nan 0.000 0.542 85 I N 1.458 121.846 120.570 -0.302 0.000 2.252 85 I HA -0.100 4.071 4.170 0.001 0.000 0.245 85 I C 2.383 178.300 176.117 -0.334 0.000 1.102 85 I CA 1.058 62.121 61.300 -0.396 0.000 1.385 85 I CB -0.542 37.041 38.000 -0.694 0.000 1.064 85 I HN 0.155 nan 8.210 nan 0.000 0.414 86 N N 0.654 119.142 118.700 -0.353 0.000 2.061 86 N HA -0.213 4.528 4.740 0.001 0.000 0.193 86 N C 1.972 177.366 175.510 -0.192 0.000 1.030 86 N CA 1.925 54.852 53.050 -0.205 0.000 0.856 86 N CB -0.417 37.971 38.487 -0.165 0.000 1.023 86 N HN 0.515 nan 8.380 nan 0.000 0.424 87 I N -1.871 118.549 120.570 -0.250 0.000 2.353 87 I HA 0.023 4.194 4.170 0.001 0.000 0.248 87 I C 2.193 178.157 176.117 -0.255 0.000 1.119 87 I CA 0.985 62.129 61.300 -0.260 0.000 1.417 87 I CB -0.389 37.381 38.000 -0.382 0.000 1.078 87 I HN -0.010 nan 8.210 nan 0.000 0.421 88 A N 1.844 124.424 122.820 -0.400 0.000 1.883 88 A HA -0.152 4.168 4.320 0.001 0.000 0.217 88 A C 2.216 179.514 177.584 -0.478 0.000 1.186 88 A CA 1.718 53.247 52.037 -0.846 0.000 0.624 88 A CB -0.932 17.042 19.000 -1.710 0.000 0.822 88 A HN 0.450 nan 8.150 nan 0.000 0.444 89 L N -0.347 120.788 121.223 -0.147 0.000 1.990 89 L HA -0.207 4.134 4.340 0.001 0.000 0.213 89 L C 2.998 179.890 176.870 0.037 0.000 1.072 89 L CA 2.171 57.078 54.840 0.112 0.000 0.755 89 L CB -1.280 40.818 42.059 0.065 0.000 0.889 89 L HN 0.426 nan 8.230 nan 0.000 0.432 90 A N -1.193 121.622 122.820 -0.009 0.000 1.933 90 A HA -0.094 4.227 4.320 0.001 0.000 0.218 90 A C 2.400 180.029 177.584 0.076 0.000 1.175 90 A CA 1.641 53.707 52.037 0.047 0.000 0.628 90 A CB -0.824 18.190 19.000 0.022 0.000 0.814 90 A HN 0.422 nan 8.150 nan 0.000 0.444 91 A N -0.726 122.122 122.820 0.047 0.000 2.067 91 A HA -0.114 4.207 4.320 0.001 0.000 0.219 91 A C 1.728 179.389 177.584 0.128 0.000 1.158 91 A CA 1.794 53.895 52.037 0.107 0.000 0.661 91 A CB -0.396 18.713 19.000 0.182 0.000 0.801 91 A HN 0.404 nan 8.150 nan 0.000 0.452 92 D N -0.855 119.617 120.400 0.120 0.000 2.355 92 D HA 0.102 4.743 4.640 0.001 0.000 0.218 92 D C 1.521 177.817 176.300 -0.007 0.000 1.004 92 D CA 0.538 54.614 54.000 0.127 0.000 0.880 92 D CB 0.057 40.988 40.800 0.218 0.000 0.911 92 D HN 0.538 nan 8.370 nan 0.000 0.528 93 I N -1.494 119.017 120.570 -0.099 0.000 3.194 93 I HA 0.036 4.207 4.170 0.001 0.000 0.271 93 I C 0.130 175.902 176.117 -0.574 0.000 1.150 93 I CA 0.281 61.349 61.300 -0.387 0.000 1.440 93 I CB 0.414 38.093 38.000 -0.535 0.000 1.276 93 I HN -0.210 nan 8.210 nan 0.000 0.457 94 F N 2.144 122.103 119.950 0.014 0.000 2.627 94 F HA 0.339 4.867 4.527 0.001 0.000 0.329 94 F C -1.662 174.139 175.800 0.002 0.000 1.378 94 F CA -2.091 55.911 58.000 0.002 0.000 1.134 94 F CB -0.178 38.813 39.000 -0.014 0.000 1.229 94 F HN -0.119 nan 8.300 nan 0.000 0.537 95 P HA -0.194 nan 4.420 nan 0.000 0.219 95 P C 1.349 178.693 177.300 0.074 0.000 1.146 95 P CA 1.390 64.544 63.100 0.090 0.000 0.808 95 P CB 0.351 32.092 31.700 0.067 0.000 0.779 96 A N -0.106 122.765 122.820 0.086 0.000 2.218 96 A HA 0.012 4.333 4.320 0.001 0.000 0.209 96 A C 1.905 179.517 177.584 0.048 0.000 1.168 96 A CA 0.526 52.599 52.037 0.060 0.000 0.804 96 A CB -0.564 18.471 19.000 0.060 0.000 0.834 96 A HN 0.137 nan 8.150 nan 0.000 0.482 97 K N -0.249 120.188 120.400 0.062 0.000 2.404 97 K HA 0.287 4.607 4.320 0.001 0.000 0.194 97 K C -0.602 175.978 176.600 -0.033 0.000 1.023 97 K CA 0.366 56.656 56.287 0.004 0.000 1.094 97 K CB 0.256 32.739 32.500 -0.029 0.000 0.841 97 K HN 0.456 nan 8.250 nan 0.000 0.523 98 I N 1.983 122.543 120.570 -0.018 0.000 2.448 98 I HA 0.093 4.263 4.170 0.001 0.000 0.281 98 I C 1.038 177.122 176.117 -0.055 0.000 1.027 98 I CA -0.517 60.748 61.300 -0.059 0.000 1.111 98 I CB 1.713 39.686 38.000 -0.046 0.000 1.236 98 I HN -0.006 nan 8.210 nan 0.000 0.452 99 K N 4.969 125.320 120.400 -0.082 0.000 2.167 99 K HA 0.151 4.472 4.320 0.001 0.000 0.203 99 K C 0.289 176.835 176.600 -0.089 0.000 1.052 99 K CA 0.659 56.912 56.287 -0.058 0.000 0.956 99 K CB 0.748 33.223 32.500 -0.042 0.000 0.735 99 K HN 0.366 nan 8.250 nan 0.000 0.451 100 V N 1.614 121.421 119.914 -0.179 0.000 2.924 100 V HA 0.317 4.438 4.120 0.001 0.000 0.300 100 V C -1.809 174.134 176.094 -0.252 0.000 1.227 100 V CA -0.962 61.187 62.300 -0.251 0.000 0.954 100 V CB 1.930 33.465 31.823 -0.480 0.000 1.055 100 V HN 0.206 nan 8.190 nan 0.000 0.429 101 L N 6.330 127.439 121.223 -0.190 0.000 2.276 101 L HA 0.588 4.928 4.340 0.001 0.000 0.286 101 L C -0.515 176.194 176.870 -0.269 0.000 1.061 101 L CA -0.642 54.053 54.840 -0.241 0.000 0.807 101 L CB 1.685 43.671 42.059 -0.121 0.000 1.177 101 L HN 0.453 nan 8.230 nan 0.000 0.429 102 V N 4.181 123.868 119.914 -0.379 0.000 2.313 102 V HA 0.268 4.389 4.120 0.001 0.000 0.278 102 V C -0.338 175.523 176.094 -0.387 0.000 1.017 102 V CA -0.371 61.755 62.300 -0.291 0.000 0.823 102 V CB 0.844 32.513 31.823 -0.257 0.000 1.010 102 V HN 0.375 nan 8.190 nan 0.000 0.443 103 F N 5.480 125.295 119.950 -0.225 0.000 2.405 103 F HA 0.413 4.941 4.527 0.001 0.000 0.358 103 F C 0.049 175.492 175.800 -0.595 0.000 1.151 103 F CA -0.443 57.341 58.000 -0.360 0.000 1.161 103 F CB 1.022 39.815 39.000 -0.346 0.000 1.245 103 F HN 0.320 nan 8.300 nan 0.000 0.545 104 L N 5.897 127.006 121.223 -0.189 0.000 2.255 104 L HA 0.386 4.727 4.340 0.001 0.000 0.289 104 L C 0.345 177.235 176.870 0.033 0.000 1.046 104 L CA -0.273 54.515 54.840 -0.086 0.000 0.816 104 L CB -0.083 42.018 42.059 0.070 0.000 1.197 104 L HN 0.534 nan 8.230 nan 0.000 0.427 105 N N 3.006 121.697 118.700 -0.014 0.000 2.693 105 N HA -0.244 4.497 4.740 0.001 0.000 0.250 105 N C -0.195 175.338 175.510 0.038 0.000 1.033 105 N CA 1.193 54.339 53.050 0.159 0.000 0.747 105 N CB -1.051 37.581 38.487 0.241 0.000 0.964 105 N HN 0.727 nan 8.380 nan 0.000 0.540 106 A N -0.665 122.133 122.820 -0.036 0.000 2.281 106 A HA 0.733 5.053 4.320 0.001 0.000 0.329 106 A C -0.040 177.559 177.584 0.025 0.000 1.122 106 A CA -0.584 51.427 52.037 -0.044 0.000 0.850 106 A CB 0.548 19.612 19.000 0.107 0.000 1.207 106 A HN 0.075 nan 8.150 nan 0.000 0.495 107 F N 0.412 120.456 119.950 0.157 0.000 2.472 107 F HA 0.342 4.870 4.527 0.001 0.000 0.364 107 F C 0.298 176.159 175.800 0.103 0.000 1.090 107 F CA -0.080 58.007 58.000 0.145 0.000 1.188 107 F CB 0.891 39.920 39.000 0.050 0.000 1.105 107 F HN 0.316 nan 8.300 nan 0.000 0.536 108 L N 7.717 129.049 121.223 0.182 0.000 2.287 108 L HA 0.550 4.891 4.340 0.001 0.000 0.280 108 L C -2.584 174.215 176.870 -0.119 0.000 1.055 108 L CA -2.230 52.511 54.840 -0.164 0.000 0.863 108 L CB 0.123 42.050 42.059 -0.221 0.000 1.245 108 L HN 0.214 nan 8.230 nan 0.000 0.432 109 P HA 0.310 nan 4.420 nan 0.000 0.276 109 P C -1.242 175.798 177.300 -0.433 0.000 1.244 109 P CA -0.349 62.651 63.100 -0.166 0.000 0.801 109 P CB 0.776 32.343 31.700 -0.222 0.000 1.006 110 D N -1.183 118.968 120.400 -0.415 0.000 2.560 110 D HA 0.289 4.929 4.640 0.001 0.000 0.277 110 D C 0.174 176.224 176.300 -0.417 0.000 1.194 110 D CA -0.326 53.084 54.000 -0.983 0.000 1.092 110 D CB -0.414 40.126 40.800 -0.433 0.000 1.169 110 D HN 0.229 nan 8.370 nan 0.000 0.607 111 T N -2.383 112.006 114.554 -0.276 0.000 3.231 111 T HA 0.282 4.633 4.350 0.001 0.000 0.292 111 T C 0.238 174.950 174.700 0.020 0.000 1.001 111 T CA 0.054 62.178 62.100 0.040 0.000 0.920 111 T CB -0.296 68.665 68.868 0.154 0.000 1.140 111 T HN 0.430 nan 8.240 nan 0.000 0.525 112 T N -0.497 114.027 114.554 -0.049 0.000 3.075 112 T HA 0.283 4.634 4.350 0.001 0.000 0.251 112 T C 0.080 174.569 174.700 -0.351 0.000 0.979 112 T CA 0.178 62.158 62.100 -0.199 0.000 1.033 112 T CB 0.339 69.037 68.868 -0.283 0.000 1.104 112 T HN 0.376 nan 8.240 nan 0.000 0.473 113 H N 0.920 119.907 119.070 -0.139 0.000 2.570 113 H HA 0.593 5.150 4.556 0.001 0.000 0.342 113 H C 0.163 175.463 175.328 -0.046 0.000 1.245 113 H CA -0.954 54.998 56.048 -0.160 0.000 1.318 113 H CB 0.425 29.893 29.762 -0.489 0.000 1.694 113 H HN 0.054 nan 8.280 nan 0.000 0.592 114 V N -0.528 119.468 119.914 0.136 0.000 3.032 114 V HA -0.006 4.115 4.120 0.001 0.000 0.307 114 V C -1.866 174.292 176.094 0.107 0.000 1.097 114 V CA -1.075 61.272 62.300 0.078 0.000 1.191 114 V CB 0.316 32.193 31.823 0.090 0.000 0.964 114 V HN 0.693 nan 8.190 nan 0.000 0.494 115 P HA -0.126 nan 4.420 nan 0.000 0.217 115 P C 1.760 179.151 177.300 0.151 0.000 1.148 115 P CA 1.991 65.087 63.100 -0.008 0.000 0.828 115 P CB -0.051 31.460 31.700 -0.315 0.000 0.783 116 S N -2.576 113.206 115.700 0.137 0.000 2.561 116 S HA -0.127 4.344 4.470 0.001 0.000 0.225 116 S C 1.813 176.527 174.600 0.189 0.000 0.977 116 S CA 0.412 58.707 58.200 0.158 0.000 0.926 116 S CB -1.307 61.978 63.200 0.142 0.000 0.769 116 S HN 0.175 nan 8.310 nan 0.000 0.533 117 H N 3.089 122.240 119.070 0.136 0.000 2.255 117 H HA -0.169 4.387 4.556 0.001 0.000 0.290 117 H C 2.081 177.544 175.328 0.226 0.000 1.087 117 H CA 3.055 59.194 56.048 0.151 0.000 1.213 117 H CB -0.708 29.129 29.762 0.124 0.000 1.349 117 H HN 0.355 nan 8.280 nan 0.000 0.487 118 V N -1.001 119.037 119.914 0.206 0.000 2.759 118 V HA -0.104 4.016 4.120 0.001 0.000 0.256 118 V C 2.395 178.702 176.094 0.354 0.000 1.080 118 V CA 1.719 64.229 62.300 0.349 0.000 1.101 118 V CB -0.780 31.277 31.823 0.391 0.000 0.698 118 V HN 0.408 nan 8.190 nan 0.000 0.477 119 L N -0.011 121.281 121.223 0.116 0.000 2.095 119 L HA -0.011 4.330 4.340 0.001 0.000 0.204 119 L C 2.633 179.604 176.870 0.168 0.000 1.080 119 L CA 1.660 56.508 54.840 0.014 0.000 0.759 119 L CB -0.703 41.356 42.059 -0.001 0.000 0.914 119 L HN 0.280 nan 8.230 nan 0.000 0.439 120 D N 0.488 120.959 120.400 0.119 0.000 2.084 120 D HA -0.219 4.421 4.640 0.001 0.000 0.194 120 D C 2.020 178.343 176.300 0.038 0.000 0.990 120 D CA 1.317 55.361 54.000 0.073 0.000 0.826 120 D CB -0.116 40.713 40.800 0.048 0.000 0.971 120 D HN 0.112 nan 8.370 nan 0.000 0.453 121 K N 0.234 120.636 120.400 0.003 0.000 2.152 121 K HA -0.226 4.095 4.320 0.001 0.000 0.206 121 K C 2.151 178.803 176.600 0.087 0.000 1.048 121 K CA 0.960 57.224 56.287 -0.038 0.000 0.933 121 K CB -0.563 31.791 32.500 -0.242 0.000 0.721 121 K HN 0.183 nan 8.250 nan 0.000 0.447 122 Y N 0.537 120.872 120.300 0.059 0.000 2.153 122 Y HA -0.046 4.505 4.550 0.001 0.000 0.289 122 Y C 1.806 177.599 175.900 -0.178 0.000 1.127 122 Y CA 2.044 59.961 58.100 -0.306 0.000 1.131 122 Y CB -0.145 38.229 38.460 -0.144 0.000 0.995 122 Y HN 0.015 nan 8.280 nan 0.000 0.505 123 M N 0.087 119.643 119.600 -0.074 0.000 2.358 123 M HA -0.191 4.290 4.480 0.001 0.000 0.264 123 M C 1.484 177.670 176.300 -0.190 0.000 1.064 123 M CA 1.639 56.852 55.300 -0.145 0.000 1.093 123 M CB -0.196 32.409 32.600 0.009 0.000 1.401 123 M HN 0.319 nan 8.290 nan 0.000 0.440 124 E N 0.014 120.116 120.200 -0.163 0.000 2.427 124 E HA 0.042 4.392 4.350 0.001 0.000 0.196 124 E C 0.224 176.717 176.600 -0.179 0.000 1.028 124 E CA 0.056 56.369 56.400 -0.145 0.000 0.864 124 E CB 0.057 29.691 29.700 -0.110 0.000 0.813 124 E HN 0.488 nan 8.360 nan 0.000 0.514 125 M N 3.122 122.563 119.600 -0.265 0.000 2.269 125 M HA 0.089 4.570 4.480 0.001 0.000 0.350 125 M C -1.942 174.235 176.300 -0.206 0.000 1.429 125 M CA -0.856 54.291 55.300 -0.255 0.000 1.063 125 M CB -0.400 31.969 32.600 -0.385 0.000 1.841 125 M HN -0.133 nan 8.290 nan 0.000 0.455 126 P HA 0.304 nan 4.420 nan 0.000 0.272 126 P C 0.552 177.796 177.300 -0.094 0.000 1.230 126 P CA 0.219 63.255 63.100 -0.106 0.000 0.788 126 P CB 1.243 32.897 31.700 -0.076 0.000 0.949 127 G N -0.893 107.864 108.800 -0.072 0.000 3.180 127 G HA2 0.279 4.239 3.960 0.001 0.000 0.197 127 G HA3 0.279 4.239 3.960 0.001 0.000 0.197 127 G C 0.307 175.192 174.900 -0.026 0.000 1.149 127 G CA 0.492 45.566 45.100 -0.042 0.000 0.847 127 G HN 1.093 nan 8.290 nan 0.000 0.469 128 G N -0.890 107.887 108.800 -0.039 0.000 2.525 128 G HA2 0.266 4.227 3.960 0.001 0.000 0.685 128 G HA3 0.266 4.227 3.960 0.001 0.000 0.685 128 G C -0.291 174.623 174.900 0.024 0.000 1.290 128 G CA -0.181 44.912 45.100 -0.012 0.000 0.915 128 G HN 1.198 nan 8.290 nan 0.000 0.548 129 L N 2.141 123.379 121.223 0.024 0.000 3.083 129 L HA 0.498 4.839 4.340 0.001 0.000 0.286 129 L C 1.670 178.428 176.870 -0.188 0.000 1.307 129 L CA 0.336 55.089 54.840 -0.144 0.000 0.897 129 L CB -0.194 41.649 42.059 -0.361 0.000 1.306 129 L HN 2.064 nan 8.230 nan 0.000 0.569 130 G N 2.025 110.869 108.800 0.073 0.000 2.634 130 G HA2 -0.413 3.547 3.960 0.001 0.000 0.309 130 G HA3 -0.413 3.547 3.960 0.001 0.000 0.309 130 G C 0.439 175.354 174.900 0.025 0.000 1.265 130 G CA 0.683 45.855 45.100 0.121 0.000 0.998 130 G HN 0.651 nan 8.290 nan 0.000 0.551 131 D N 0.510 120.931 120.400 0.035 0.000 2.325 131 D HA 0.232 4.873 4.640 0.001 0.000 0.225 131 D C 1.051 177.288 176.300 -0.106 0.000 1.096 131 D CA 0.273 54.269 54.000 -0.008 0.000 0.844 131 D CB -1.027 39.793 40.800 0.033 0.000 0.925 131 D HN 0.567 nan 8.370 nan 0.000 0.513 132 C N 1.257 120.392 119.300 -0.275 0.000 2.702 132 C HA 0.134 4.595 4.460 0.001 0.000 0.411 132 C C 0.726 175.447 174.990 -0.447 0.000 1.286 132 C CA -0.281 58.445 59.018 -0.486 0.000 1.979 132 C CB -0.297 26.914 27.740 -0.882 0.000 2.728 132 C HN 0.311 nan 8.230 nan 0.000 0.652 133 E N 0.954 120.876 120.200 -0.464 0.000 2.145 133 E HA 0.388 4.738 4.350 0.001 0.000 0.262 133 E C -1.194 175.178 176.600 -0.380 0.000 0.883 133 E CA -0.054 56.173 56.400 -0.288 0.000 0.748 133 E CB 0.789 30.395 29.700 -0.157 0.000 1.140 133 E HN 0.447 nan 8.360 nan 0.000 0.417 134 F N 1.860 121.728 119.950 -0.136 0.000 2.412 134 F HA 0.297 4.824 4.527 0.001 0.000 0.348 134 F C 0.891 176.636 175.800 -0.092 0.000 1.102 134 F CA -0.184 57.739 58.000 -0.128 0.000 1.196 134 F CB 1.092 40.018 39.000 -0.124 0.000 1.144 134 F HN 0.310 nan 8.300 nan 0.000 0.541 135 S N 0.477 116.223 115.700 0.075 0.000 2.685 135 S HA 0.801 5.272 4.470 0.001 0.000 0.282 135 S C -1.004 173.620 174.600 0.041 0.000 1.159 135 S CA -1.025 57.199 58.200 0.039 0.000 0.833 135 S CB 1.923 65.121 63.200 -0.004 0.000 1.151 135 S HN 0.432 nan 8.310 nan 0.000 0.485 136 S N 0.081 115.806 115.700 0.041 0.000 2.632 136 S HA 0.691 5.161 4.470 0.001 0.000 0.289 136 S C -1.613 173.054 174.600 0.112 0.000 1.115 136 S CA -0.668 57.563 58.200 0.053 0.000 0.889 136 S CB 1.342 64.560 63.200 0.029 0.000 1.116 136 S HN 0.814 nan 8.310 nan 0.000 0.486 137 H N 1.219 120.276 119.070 -0.020 0.000 3.083 137 H HA 0.248 4.805 4.556 0.001 0.000 0.339 137 H C -1.382 173.942 175.328 -0.006 0.000 1.020 137 H CA -0.419 55.620 56.048 -0.015 0.000 1.360 137 H CB 0.954 30.703 29.762 -0.022 0.000 1.811 137 H HN 0.594 nan 8.280 nan 0.000 0.493 138 E N 3.156 123.179 120.200 -0.296 0.000 2.316 138 E HA 0.196 4.547 4.350 0.001 0.000 0.275 138 E C 0.189 176.490 176.600 -0.499 0.000 1.029 138 E CA 0.029 56.255 56.400 -0.290 0.000 0.871 138 E CB 1.487 31.109 29.700 -0.131 0.000 1.022 138 E HN 0.644 nan 8.360 nan 0.000 0.418 139 T N -0.692 113.682 114.554 -0.301 0.000 2.858 139 T HA 0.318 4.668 4.350 0.001 0.000 0.285 139 T C 0.858 175.505 174.700 -0.089 0.000 1.052 139 T CA -0.952 61.018 62.100 -0.216 0.000 1.009 139 T CB 1.475 70.259 68.868 -0.140 0.000 1.241 139 T HN 0.459 nan 8.240 nan 0.000 0.542 140 R N 0.114 120.591 120.500 -0.039 0.000 2.170 140 R HA -0.013 4.327 4.340 0.001 0.000 0.242 140 R C -0.015 176.280 176.300 -0.009 0.000 1.145 140 R CA 1.402 57.495 56.100 -0.012 0.000 0.984 140 R CB -0.224 30.082 30.300 0.010 0.000 0.869 140 R HN 0.535 nan 8.270 nan 0.000 0.455 141 N N -0.208 118.487 118.700 -0.008 0.000 2.644 141 N HA 0.239 4.980 4.740 0.001 0.000 0.313 141 N C -0.792 174.715 175.510 -0.005 0.000 1.863 141 N CA 0.655 53.706 53.050 0.001 0.000 0.918 141 N CB 1.387 39.885 38.487 0.020 0.000 1.320 141 N HN 0.385 nan 8.380 nan 0.000 0.490 142 G N 0.025 108.811 108.800 -0.023 0.000 2.698 142 G HA2 -0.240 3.721 3.960 0.001 0.000 0.225 142 G HA3 -0.240 3.721 3.960 0.001 0.000 0.225 142 G C -0.178 174.693 174.900 -0.048 0.000 1.345 142 G CA -0.438 44.646 45.100 -0.026 0.000 0.871 142 G HN 0.435 nan 8.290 nan 0.000 0.540 143 T N -1.979 112.552 114.554 -0.040 0.000 2.910 143 T HA 0.595 4.946 4.350 0.001 0.000 0.293 143 T C 0.457 175.140 174.700 -0.028 0.000 1.015 143 T CA 0.411 62.481 62.100 -0.050 0.000 1.094 143 T CB 1.507 70.357 68.868 -0.030 0.000 0.968 143 T HN 1.118 nan 8.240 nan 0.000 0.521 144 M N 2.348 121.930 119.600 -0.030 0.000 2.294 144 M HA 0.438 4.919 4.480 0.001 0.000 0.335 144 M C -0.820 175.474 176.300 -0.010 0.000 1.079 144 M CA -0.497 54.796 55.300 -0.012 0.000 0.982 144 M CB 1.615 34.224 32.600 0.015 0.000 1.651 144 M HN 0.707 nan 8.290 nan 0.000 0.437 145 S N 5.647 121.324 115.700 -0.039 0.000 2.465 145 S HA 0.551 5.022 4.470 0.001 0.000 0.279 145 S C -0.438 174.115 174.600 -0.079 0.000 1.201 145 S CA -0.652 57.532 58.200 -0.027 0.000 1.053 145 S CB 0.356 63.555 63.200 -0.001 0.000 0.953 145 S HN 0.601 nan 8.310 nan 0.000 0.488 146 L N 3.121 124.313 121.223 -0.051 0.000 2.332 146 L HA 0.778 5.119 4.340 0.001 0.000 0.269 146 L C -0.703 176.102 176.870 -0.109 0.000 1.016 146 L CA -1.044 53.744 54.840 -0.088 0.000 0.809 146 L CB 1.148 43.164 42.059 -0.071 0.000 1.280 146 L HN 0.432 nan 8.230 nan 0.000 0.447 147 L N 1.568 122.707 121.223 -0.139 0.000 2.505 147 L HA 0.509 4.850 4.340 0.001 0.000 0.259 147 L C -1.307 175.356 176.870 -0.346 0.000 0.952 147 L CA -0.292 54.339 54.840 -0.347 0.000 0.840 147 L CB 1.978 43.719 42.059 -0.531 0.000 1.358 147 L HN 0.518 nan 8.230 nan 0.000 0.409 148 K N 4.822 124.981 120.400 -0.403 0.000 2.397 148 K HA 0.605 4.925 4.320 0.001 0.000 0.253 148 K C -0.924 175.475 176.600 -0.335 0.000 0.932 148 K CA -0.699 55.411 56.287 -0.294 0.000 0.795 148 K CB 1.597 34.010 32.500 -0.144 0.000 1.159 148 K HN 0.781 nan 8.250 nan 0.000 0.424 149 M N 1.648 121.101 119.600 -0.245 0.000 2.232 149 M HA 0.193 4.674 4.480 0.001 0.000 0.321 149 M C 0.847 177.121 176.300 -0.043 0.000 1.101 149 M CA -0.034 55.149 55.300 -0.196 0.000 1.181 149 M CB 0.687 33.254 32.600 -0.055 0.000 1.432 149 M HN 0.720 nan 8.290 nan 0.000 0.457 150 G N 0.821 109.610 108.800 -0.019 0.000 2.417 150 G HA2 0.505 4.466 3.960 0.001 0.000 0.334 150 G HA3 0.505 4.466 3.960 0.001 0.000 0.334 150 G C -2.517 172.448 174.900 0.108 0.000 1.150 150 G CA -1.466 43.660 45.100 0.042 0.000 0.923 150 G HN 0.386 nan 8.290 nan 0.000 0.485 151 P HA -0.073 nan 4.420 nan 0.000 0.215 151 P C 1.674 179.113 177.300 0.230 0.000 1.153 151 P CA 1.285 64.475 63.100 0.150 0.000 0.853 151 P CB 0.296 32.067 31.700 0.120 0.000 0.788 152 K N -1.390 119.105 120.400 0.159 0.000 2.026 152 K HA -0.145 4.175 4.320 0.001 0.000 0.208 152 K C 2.073 178.746 176.600 0.121 0.000 1.048 152 K CA 1.311 57.666 56.287 0.113 0.000 0.929 152 K CB -0.818 31.737 32.500 0.092 0.000 0.713 152 K HN 0.102 nan 8.250 nan 0.000 0.439 153 F N 1.717 121.686 119.950 0.033 0.000 2.095 153 F HA -0.215 4.313 4.527 0.001 0.000 0.298 153 F C 2.101 177.953 175.800 0.086 0.000 1.104 153 F CA 1.502 59.522 58.000 0.034 0.000 1.232 153 F CB -0.100 38.900 39.000 0.000 0.000 0.987 153 F HN -0.082 nan 8.300 nan 0.000 0.475 154 M N 0.278 119.956 119.600 0.131 0.000 2.080 154 M HA -0.240 4.241 4.480 0.001 0.000 0.260 154 M C 2.356 178.760 176.300 0.172 0.000 1.068 154 M CA 2.078 57.498 55.300 0.200 0.000 1.109 154 M CB -0.574 32.231 32.600 0.342 0.000 1.342 154 M HN 0.085 nan 8.290 nan 0.000 0.405 155 K N 0.242 120.640 120.400 -0.004 0.000 2.097 155 K HA -0.097 4.224 4.320 0.001 0.000 0.205 155 K C 1.808 178.291 176.600 -0.195 0.000 1.050 155 K CA 1.412 57.469 56.287 -0.384 0.000 0.938 155 K CB 0.019 32.073 32.500 -0.743 0.000 0.718 155 K HN 0.311 nan 8.250 nan 0.000 0.442 156 A N 0.480 123.210 122.820 -0.149 0.000 2.030 156 A HA 0.066 4.386 4.320 0.001 0.000 0.215 156 A C 1.687 179.181 177.584 -0.149 0.000 1.164 156 A CA 0.512 52.474 52.037 -0.125 0.000 0.697 156 A CB 0.090 19.040 19.000 -0.084 0.000 0.827 156 A HN 0.229 nan 8.150 nan 0.000 0.457 157 R N -2.028 118.310 120.500 -0.271 0.000 2.469 157 R HA 0.353 4.694 4.340 0.001 0.000 0.250 157 R C 0.680 176.840 176.300 -0.234 0.000 0.909 157 R CA 0.065 55.979 56.100 -0.311 0.000 1.050 157 R CB 0.272 30.251 30.300 -0.536 0.000 1.256 157 R HN 0.337 nan 8.270 nan 0.000 0.550 158 L N -1.625 119.507 121.223 -0.152 0.000 2.624 158 L HA 0.189 4.530 4.340 0.001 0.000 0.222 158 L C 0.575 177.350 176.870 -0.158 0.000 1.046 158 L CA 1.040 55.836 54.840 -0.073 0.000 0.872 158 L CB 0.338 42.407 42.059 0.016 0.000 1.190 158 L HN 0.025 nan 8.230 nan 0.000 0.487 159 Y N -0.702 119.612 120.300 0.023 0.000 2.636 159 Y HA 0.143 4.694 4.550 0.001 0.000 0.260 159 Y C 1.667 177.548 175.900 -0.033 0.000 1.177 159 Y CA -0.476 57.649 58.100 0.041 0.000 1.209 159 Y CB -0.269 38.268 38.460 0.129 0.000 1.166 159 Y HN 0.171 nan 8.280 nan 0.000 0.531 160 Q N -0.069 119.758 119.800 0.045 0.000 2.197 160 Q HA -0.183 4.157 4.340 0.001 0.000 0.207 160 Q C 0.819 176.829 176.000 0.017 0.000 0.984 160 Q CA 1.791 57.594 55.803 -0.001 0.000 0.869 160 Q CB -0.233 28.495 28.738 -0.017 0.000 0.906 160 Q HN 0.220 nan 8.270 nan 0.000 0.426 161 N N -1.013 117.707 118.700 0.034 0.000 2.203 161 N HA 0.136 4.877 4.740 0.001 0.000 0.207 161 N C -0.932 174.610 175.510 0.053 0.000 1.130 161 N CA -0.137 52.932 53.050 0.032 0.000 0.861 161 N CB 0.468 38.967 38.487 0.020 0.000 1.005 161 N HN 0.143 nan 8.380 nan 0.000 0.507 162 C N 1.915 121.275 119.300 0.099 0.000 2.466 162 C HA 0.402 4.863 4.460 0.001 0.000 0.379 162 C C -1.767 173.302 174.990 0.132 0.000 1.251 162 C CA -1.121 57.985 59.018 0.147 0.000 2.263 162 C CB 0.942 28.865 27.740 0.304 0.000 2.511 162 C HN 0.238 nan 8.230 nan 0.000 0.573 163 P HA 0.021 nan 4.420 nan 0.000 0.266 163 P C 0.791 178.174 177.300 0.138 0.000 1.193 163 P CA 0.065 63.230 63.100 0.108 0.000 0.770 163 P CB 0.310 32.072 31.700 0.105 0.000 0.836 164 I N 2.669 123.306 120.570 0.112 0.000 2.335 164 I HA -0.269 3.902 4.170 0.001 0.000 0.251 164 I C 1.583 177.784 176.117 0.140 0.000 1.129 164 I CA 1.819 63.201 61.300 0.136 0.000 1.402 164 I CB -0.518 37.542 38.000 0.100 0.000 1.069 164 I HN 0.321 nan 8.210 nan 0.000 0.424 165 E N 0.624 120.887 120.200 0.105 0.000 2.118 165 E HA -0.223 4.127 4.350 0.001 0.000 0.195 165 E C 1.900 178.554 176.600 0.089 0.000 0.992 165 E CA 1.673 58.120 56.400 0.077 0.000 0.804 165 E CB -0.369 29.379 29.700 0.080 0.000 0.741 165 E HN 0.572 nan 8.360 nan 0.000 0.458 166 D N -0.863 119.638 120.400 0.168 0.000 2.194 166 D HA -0.124 4.517 4.640 0.001 0.000 0.204 166 D C 1.698 178.090 176.300 0.153 0.000 0.964 166 D CA 0.638 54.782 54.000 0.241 0.000 0.846 166 D CB -0.101 40.910 40.800 0.350 0.000 0.962 166 D HN 0.228 nan 8.370 nan 0.000 0.490 167 Y N 2.392 122.661 120.300 -0.053 0.000 2.200 167 Y HA -0.139 4.412 4.550 0.001 0.000 0.290 167 Y C 2.125 177.876 175.900 -0.249 0.000 1.137 167 Y CA 1.313 59.215 58.100 -0.330 0.000 1.163 167 Y CB -0.005 38.347 38.460 -0.181 0.000 0.988 167 Y HN -0.207 nan 8.280 nan 0.000 0.518 168 E N 0.196 120.243 120.200 -0.256 0.000 2.077 168 E HA -0.198 4.153 4.350 0.001 0.000 0.193 168 E C 2.230 178.657 176.600 -0.289 0.000 0.989 168 E CA 1.275 57.487 56.400 -0.314 0.000 0.800 168 E CB -0.695 28.925 29.700 -0.134 0.000 0.746 168 E HN 0.500 nan 8.360 nan 0.000 0.452 169 L N 1.010 122.109 121.223 -0.208 0.000 2.046 169 L HA -0.115 4.226 4.340 0.001 0.000 0.208 169 L C 2.213 178.859 176.870 -0.374 0.000 1.077 169 L CA 2.164 56.847 54.840 -0.262 0.000 0.747 169 L CB -0.731 41.219 42.059 -0.182 0.000 0.896 169 L HN 0.033 nan 8.230 nan 0.000 0.432 170 A N -0.615 122.050 122.820 -0.258 0.000 1.902 170 A HA -0.232 4.089 4.320 0.001 0.000 0.217 170 A C 2.322 179.818 177.584 -0.148 0.000 1.181 170 A CA 1.908 53.875 52.037 -0.117 0.000 0.623 170 A CB -0.569 18.415 19.000 -0.026 0.000 0.818 170 A HN 0.511 nan 8.150 nan 0.000 0.443 171 K N -1.111 119.098 120.400 -0.319 0.000 2.211 171 K HA -0.086 4.235 4.320 0.001 0.000 0.204 171 K C 1.733 178.285 176.600 -0.080 0.000 1.047 171 K CA 1.655 57.826 56.287 -0.192 0.000 0.935 171 K CB -0.246 32.012 32.500 -0.403 0.000 0.728 171 K HN 0.528 nan 8.250 nan 0.000 0.452 172 M N -0.181 119.301 119.600 -0.197 0.000 2.558 172 M HA 0.006 4.487 4.480 0.001 0.000 0.255 172 M C 1.374 177.524 176.300 -0.250 0.000 1.113 172 M CA 0.893 56.066 55.300 -0.212 0.000 1.097 172 M CB 0.452 32.906 32.600 -0.244 0.000 1.426 172 M HN 0.075 nan 8.290 nan 0.000 0.488 173 L N -2.408 118.647 121.223 -0.280 0.000 2.854 173 L HA 0.171 4.512 4.340 0.001 0.000 0.249 173 L C 0.709 177.551 176.870 -0.047 0.000 1.091 173 L CA -0.362 54.275 54.840 -0.338 0.000 0.935 173 L CB -0.094 41.375 42.059 -0.984 0.000 1.367 173 L HN 0.284 nan 8.230 nan 0.000 0.524 174 H N 0.783 119.838 119.070 -0.024 0.000 2.871 174 H HA 0.380 4.937 4.556 0.001 0.000 0.355 174 H C -0.238 175.112 175.328 0.036 0.000 1.092 174 H CA -0.148 55.926 56.048 0.044 0.000 1.420 174 H CB 0.614 30.356 29.762 -0.032 0.000 1.400 174 H HN 0.040 nan 8.280 nan 0.000 0.604 175 R N 1.835 122.322 120.500 -0.021 0.000 2.867 175 R HA 0.183 4.523 4.340 0.001 0.000 0.268 175 R C -0.856 175.487 176.300 0.071 0.000 1.014 175 R CA -1.258 54.809 56.100 -0.055 0.000 0.946 175 R CB 1.725 32.057 30.300 0.054 0.000 1.208 175 R HN 0.811 nan 8.270 nan 0.000 0.477 176 Q N 0.581 120.390 119.800 0.016 0.000 2.337 176 Q HA 0.348 4.689 4.340 0.001 0.000 0.270 176 Q C -0.599 175.502 176.000 0.168 0.000 1.002 176 Q CA 0.146 55.987 55.803 0.064 0.000 0.888 176 Q CB 0.958 29.680 28.738 -0.027 0.000 1.222 176 Q HN 0.772 nan 8.270 nan 0.000 0.400 177 G N 1.382 110.375 108.800 0.322 0.000 3.021 177 G HA2 0.577 4.537 3.960 0.001 0.000 0.290 177 G HA3 0.577 4.537 3.960 0.001 0.000 0.290 177 G C -1.548 173.361 174.900 0.015 0.000 1.291 177 G CA -0.388 44.801 45.100 0.148 0.000 0.834 177 G HN 0.600 nan 8.290 nan 0.000 0.564 178 S N -2.144 113.359 115.700 -0.328 0.000 2.570 178 S HA 0.578 5.048 4.470 0.001 0.000 0.270 178 S C -0.934 173.368 174.600 -0.496 0.000 1.149 178 S CA -0.484 57.419 58.200 -0.495 0.000 0.837 178 S CB 1.256 63.875 63.200 -0.969 0.000 1.124 178 S HN 0.325 nan 8.310 nan 0.000 0.465 179 F N 1.790 121.386 119.950 -0.589 0.000 2.749 179 F HA 0.436 4.963 4.527 0.001 0.000 0.300 179 F C 0.560 176.336 175.800 -0.040 0.000 1.103 179 F CA -1.011 56.660 58.000 -0.548 0.000 1.342 179 F CB -0.774 38.114 39.000 -0.187 0.000 1.098 179 F HN 0.673 nan 8.300 nan 0.000 0.586 180 F N -0.129 119.821 119.950 -0.000 0.000 3.090 180 F HA -0.354 4.174 4.527 0.001 0.000 0.282 180 F C 1.705 177.579 175.800 0.124 0.000 0.923 180 F CA 0.714 58.752 58.000 0.064 0.000 0.977 180 F CB -2.312 36.741 39.000 0.087 0.000 0.954 180 F HN 0.035 nan 8.300 nan 0.000 0.695 181 T N -3.571 111.123 114.554 0.233 0.000 2.803 181 T HA -0.219 4.132 4.350 0.001 0.000 0.269 181 T C 1.532 176.320 174.700 0.148 0.000 1.052 181 T CA 1.752 63.972 62.100 0.200 0.000 1.136 181 T CB -0.069 68.900 68.868 0.169 0.000 0.864 181 T HN 0.478 nan 8.240 nan 0.000 0.467 182 E N 1.320 121.592 120.200 0.121 0.000 2.046 182 E HA -0.019 4.331 4.350 0.001 0.000 0.190 182 E C 2.070 178.733 176.600 0.105 0.000 0.982 182 E CA 1.082 57.538 56.400 0.092 0.000 0.800 182 E CB -0.371 29.366 29.700 0.062 0.000 0.756 182 E HN 0.530 nan 8.360 nan 0.000 0.449 183 D N 0.145 120.637 120.400 0.154 0.000 2.117 183 D HA -0.123 4.518 4.640 0.001 0.000 0.197 183 D C 1.698 178.061 176.300 0.105 0.000 0.987 183 D CA 0.893 54.980 54.000 0.145 0.000 0.829 183 D CB -0.014 40.920 40.800 0.224 0.000 0.961 183 D HN 0.096 nan 8.370 nan 0.000 0.460 184 L N 0.154 121.459 121.223 0.137 0.000 2.201 184 L HA -0.095 4.246 4.340 0.001 0.000 0.212 184 L C 2.507 179.407 176.870 0.051 0.000 1.105 184 L CA 1.157 56.049 54.840 0.086 0.000 0.775 184 L CB -0.404 41.741 42.059 0.144 0.000 0.913 184 L HN 0.134 nan 8.230 nan 0.000 0.440 185 S N -0.330 115.415 115.700 0.074 0.000 2.423 185 S HA -0.155 4.316 4.470 0.001 0.000 0.231 185 S C 1.633 176.254 174.600 0.034 0.000 1.014 185 S CA 0.680 58.917 58.200 0.062 0.000 0.965 185 S CB -0.235 63.008 63.200 0.072 0.000 0.785 185 S HN 0.427 nan 8.310 nan 0.000 0.495 186 K N 0.657 121.073 120.400 0.026 0.000 2.417 186 K HA 0.291 4.612 4.320 0.001 0.000 0.196 186 K C 0.253 176.844 176.600 -0.015 0.000 1.023 186 K CA -0.033 56.261 56.287 0.011 0.000 1.122 186 K CB 0.244 32.755 32.500 0.019 0.000 0.850 186 K HN 0.284 nan 8.250 nan 0.000 0.521 187 K N 1.736 122.113 120.400 -0.038 0.000 2.123 187 K HA 0.146 4.467 4.320 0.001 0.000 0.259 187 K C -0.644 175.883 176.600 -0.123 0.000 0.960 187 K CA -0.456 55.779 56.287 -0.087 0.000 0.872 187 K CB 1.048 33.472 32.500 -0.126 0.000 1.079 187 K HN -0.019 nan 8.250 nan 0.000 0.440 188 E N 3.067 123.189 120.200 -0.131 0.000 2.415 188 E HA -0.053 4.297 4.350 0.001 0.000 0.263 188 E C -0.515 175.952 176.600 -0.223 0.000 0.995 188 E CA 0.180 56.500 56.400 -0.133 0.000 0.915 188 E CB 0.555 30.196 29.700 -0.099 0.000 0.951 188 E HN 0.385 nan 8.360 nan 0.000 0.449 189 K N 2.260 122.559 120.400 -0.168 0.000 2.440 189 K HA 0.026 4.347 4.320 0.001 0.000 0.270 189 K C -0.611 175.887 176.600 -0.170 0.000 0.980 189 K CA -0.200 55.973 56.287 -0.190 0.000 0.953 189 K CB 0.271 32.731 32.500 -0.066 0.000 0.925 189 K HN 0.171 nan 8.250 nan 0.000 0.497 190 F N 1.522 121.477 119.950 0.008 0.000 2.572 190 F HA -0.040 4.488 4.527 0.001 0.000 0.370 190 F C 1.378 177.240 175.800 0.104 0.000 1.103 190 F CA 0.113 58.151 58.000 0.065 0.000 1.286 190 F CB 0.454 39.529 39.000 0.125 0.000 1.105 190 F HN 0.667 nan 8.300 nan 0.000 0.583 191 S N 1.447 117.318 115.700 0.285 0.000 2.617 191 S HA 0.199 4.670 4.470 0.001 0.000 0.269 191 S C 0.860 175.568 174.600 0.179 0.000 1.292 191 S CA -0.659 57.644 58.200 0.171 0.000 1.010 191 S CB 1.554 64.818 63.200 0.108 0.000 0.944 191 S HN 0.673 nan 8.310 nan 0.000 0.536 192 E N 0.909 121.174 120.200 0.108 0.000 2.170 192 E HA 0.008 4.358 4.350 0.001 0.000 0.191 192 E C 1.504 178.133 176.600 0.047 0.000 0.981 192 E CA 1.056 57.500 56.400 0.073 0.000 0.830 192 E CB -0.190 29.539 29.700 0.049 0.000 0.775 192 E HN 0.810 nan 8.360 nan 0.000 0.470 193 E N -0.637 119.593 120.200 0.049 0.000 2.106 193 E HA -0.005 4.346 4.350 0.001 0.000 0.192 193 E C 1.547 178.175 176.600 0.046 0.000 0.984 193 E CA 1.261 57.682 56.400 0.035 0.000 0.806 193 E CB -0.415 29.302 29.700 0.028 0.000 0.750 193 E HN 0.330 nan 8.360 nan 0.000 0.458 194 G N -0.317 108.530 108.800 0.079 0.000 2.548 194 G HA2 -0.165 3.796 3.960 0.001 0.000 0.221 194 G HA3 -0.165 3.796 3.960 0.001 0.000 0.221 194 G C 1.241 176.229 174.900 0.146 0.000 1.796 194 G CA 0.299 45.459 45.100 0.100 0.000 0.889 194 G HN 0.253 nan 8.290 nan 0.000 0.599 195 Y N 2.126 122.474 120.300 0.081 0.000 2.114 195 Y HA -0.121 4.430 4.550 0.001 0.000 0.282 195 Y C 2.643 178.610 175.900 0.112 0.000 1.165 195 Y CA 1.947 60.093 58.100 0.077 0.000 1.148 195 Y CB -0.755 37.734 38.460 0.048 0.000 0.972 195 Y HN 0.153 nan 8.280 nan 0.000 0.504 196 G N -0.902 107.825 108.800 -0.123 0.000 2.432 196 G HA2 -0.272 3.689 3.960 0.001 0.000 0.219 196 G HA3 -0.272 3.689 3.960 0.001 0.000 0.219 196 G C 1.782 176.605 174.900 -0.129 0.000 1.135 196 G CA 1.350 46.341 45.100 -0.181 0.000 0.767 196 G HN 0.575 nan 8.290 nan 0.000 0.550 197 S N -0.328 115.342 115.700 -0.050 0.000 2.453 197 S HA 0.128 4.598 4.470 0.001 0.000 0.231 197 S C 0.981 175.564 174.600 -0.029 0.000 1.005 197 S CA 0.062 58.242 58.200 -0.032 0.000 0.949 197 S CB -0.182 63.017 63.200 -0.002 0.000 0.774 197 S HN 0.033 nan 8.310 nan 0.000 0.510 198 V N 2.948 122.850 119.914 -0.019 0.000 2.637 198 V HA 0.127 4.248 4.120 0.001 0.000 0.296 198 V C 0.551 176.634 176.094 -0.018 0.000 1.046 198 V CA -0.365 61.936 62.300 0.001 0.000 1.066 198 V CB 0.745 32.595 31.823 0.046 0.000 0.968 198 V HN 0.502 nan 8.190 nan 0.000 0.483 199 Q N 4.133 123.928 119.800 -0.009 0.000 2.330 199 Q HA 0.311 4.652 4.340 0.001 0.000 0.279 199 Q C -0.017 175.964 176.000 -0.032 0.000 1.024 199 Q CA 0.242 56.040 55.803 -0.007 0.000 0.900 199 Q CB 0.575 29.336 28.738 0.038 0.000 1.221 199 Q HN 0.767 nan 8.270 nan 0.000 0.396 200 R N -0.323 120.173 120.500 -0.007 0.000 2.604 200 R HA 0.692 5.033 4.340 0.001 0.000 0.281 200 R C -0.988 175.356 176.300 0.073 0.000 1.020 200 R CA -0.865 55.284 56.100 0.083 0.000 0.899 200 R CB 0.978 31.436 30.300 0.263 0.000 1.205 200 R HN 0.371 nan 8.270 nan 0.000 0.450 201 V N -0.730 119.243 119.914 0.099 0.000 3.126 201 V HA 0.658 4.778 4.120 0.001 0.000 0.314 201 V C -1.314 174.961 176.094 0.301 0.000 1.138 201 V CA -1.060 61.347 62.300 0.178 0.000 1.034 201 V CB 1.931 33.859 31.823 0.174 0.000 1.075 201 V HN 0.786 nan 8.190 nan 0.000 0.442 202 Y N 0.397 120.824 120.300 0.212 0.000 2.446 202 Y HA 0.802 5.353 4.550 0.001 0.000 0.345 202 Y C -0.601 175.444 175.900 0.242 0.000 0.984 202 Y CA -0.702 57.525 58.100 0.212 0.000 1.058 202 Y CB 2.264 40.799 38.460 0.124 0.000 1.220 202 Y HN 0.628 nan 8.280 nan 0.000 0.455 203 V N 7.192 127.151 119.914 0.075 0.000 2.443 203 V HA 0.452 4.573 4.120 0.001 0.000 0.293 203 V C -0.554 175.654 176.094 0.190 0.000 1.021 203 V CA -0.686 61.714 62.300 0.167 0.000 0.848 203 V CB 1.250 33.076 31.823 0.006 0.000 0.998 203 V HN 0.781 nan 8.190 nan 0.000 0.424 204 M N 2.548 122.337 119.600 0.314 0.000 2.464 204 M HA 0.745 5.225 4.480 0.001 0.000 0.308 204 M C -0.471 175.942 176.300 0.189 0.000 1.127 204 M CA -0.320 55.166 55.300 0.309 0.000 0.913 204 M CB 2.241 35.077 32.600 0.395 0.000 1.689 204 M HN 0.332 nan 8.290 nan 0.000 0.445 205 S N 1.533 117.328 115.700 0.159 0.000 2.564 205 S HA 0.137 4.608 4.470 0.001 0.000 0.278 205 S C 1.153 175.822 174.600 0.115 0.000 1.333 205 S CA -0.159 58.108 58.200 0.112 0.000 1.048 205 S CB 1.251 64.507 63.200 0.095 0.000 0.900 205 S HN 0.894 nan 8.310 nan 0.000 0.505 206 S N 1.624 117.376 115.700 0.087 0.000 2.453 206 S HA -0.021 4.450 4.470 0.001 0.000 0.231 206 S C 0.490 175.134 174.600 0.073 0.000 1.005 206 S CA 0.434 58.681 58.200 0.078 0.000 0.949 206 S CB -0.226 63.011 63.200 0.062 0.000 0.774 206 S HN 0.772 nan 8.310 nan 0.000 0.510 207 E N 1.562 121.804 120.200 0.070 0.000 3.105 207 E HA 0.231 4.581 4.350 0.001 0.000 0.219 207 E C -1.263 175.381 176.600 0.073 0.000 1.064 207 E CA -0.333 56.104 56.400 0.061 0.000 1.342 207 E CB 0.294 30.020 29.700 0.043 0.000 1.295 207 E HN 0.292 nan 8.360 nan 0.000 0.438 208 D N 1.653 122.116 120.400 0.104 0.000 2.336 208 D HA 0.049 4.690 4.640 0.001 0.000 0.249 208 D C 0.425 176.780 176.300 0.091 0.000 1.213 208 D CA 0.130 54.212 54.000 0.135 0.000 0.870 208 D CB 0.783 41.709 40.800 0.209 0.000 1.076 208 D HN 0.048 nan 8.370 nan 0.000 0.483 209 K N 2.271 122.699 120.400 0.047 0.000 2.374 209 K HA 0.166 4.487 4.320 0.001 0.000 0.196 209 K C 1.171 177.759 176.600 -0.020 0.000 1.023 209 K CA -0.082 56.212 56.287 0.011 0.000 1.103 209 K CB 0.824 33.312 32.500 -0.018 0.000 0.848 209 K HN 0.322 nan 8.250 nan 0.000 0.528 210 A N 1.144 123.917 122.820 -0.079 0.000 1.901 210 A HA 0.178 4.499 4.320 0.001 0.000 0.210 210 A C 0.958 178.557 177.584 0.024 0.000 1.208 210 A CA 0.486 52.442 52.037 -0.135 0.000 0.644 210 A CB 0.246 18.892 19.000 -0.589 0.000 0.863 210 A HN 0.113 nan 8.150 nan 0.000 0.454 211 I N 1.291 121.847 120.570 -0.024 0.000 2.405 211 I HA 0.276 4.446 4.170 0.001 0.000 0.280 211 I C -2.763 173.483 176.117 0.214 0.000 1.027 211 I CA -2.247 59.137 61.300 0.139 0.000 1.161 211 I CB 1.787 39.796 38.000 0.016 0.000 1.300 211 I HN 0.004 nan 8.210 nan 0.000 0.463 212 P HA -0.061 nan 4.420 nan 0.000 0.264 212 P C 0.967 178.412 177.300 0.241 0.000 1.183 212 P CA -0.030 63.196 63.100 0.210 0.000 0.763 212 P CB 0.623 32.439 31.700 0.195 0.000 0.807 213 C N 2.974 122.377 119.300 0.172 0.000 2.396 213 C HA -0.229 4.231 4.460 0.001 0.000 0.277 213 C C 1.752 176.830 174.990 0.146 0.000 1.231 213 C CA 1.998 61.102 59.018 0.143 0.000 1.775 213 C CB -1.771 26.032 27.740 0.104 0.000 2.036 213 C HN 0.624 nan 8.230 nan 0.000 0.484 214 D N -0.840 119.662 120.400 0.171 0.000 2.194 214 D HA -0.004 4.637 4.640 0.001 0.000 0.204 214 D C 1.786 178.237 176.300 0.251 0.000 0.964 214 D CA 0.907 55.009 54.000 0.170 0.000 0.846 214 D CB -0.443 40.443 40.800 0.143 0.000 0.962 214 D HN 0.589 nan 8.370 nan 0.000 0.490 215 F N 1.175 121.229 119.950 0.172 0.000 2.146 215 F HA -0.012 4.516 4.527 0.001 0.000 0.298 215 F C 1.839 177.822 175.800 0.305 0.000 1.096 215 F CA 1.003 59.162 58.000 0.265 0.000 1.275 215 F CB -0.106 39.066 39.000 0.285 0.000 1.008 215 F HN -0.122 nan 8.300 nan 0.000 0.480 216 I N 0.102 120.826 120.570 0.257 0.000 2.264 216 I HA -0.317 3.854 4.170 0.001 0.000 0.248 216 I C 2.388 178.422 176.117 -0.138 0.000 1.111 216 I CA 1.105 62.423 61.300 0.030 0.000 1.382 216 I CB -0.391 37.633 38.000 0.041 0.000 1.060 216 I HN 0.098 nan 8.210 nan 0.000 0.418 217 R N -0.363 120.117 120.500 -0.032 0.000 2.090 217 R HA -0.190 4.151 4.340 0.001 0.000 0.228 217 R C 1.941 178.222 176.300 -0.032 0.000 1.110 217 R CA 1.236 57.301 56.100 -0.057 0.000 0.973 217 R CB -0.816 29.489 30.300 0.008 0.000 0.869 217 R HN 0.511 nan 8.270 nan 0.000 0.440 218 W N 1.596 122.808 121.300 -0.147 0.000 2.363 218 W HA -0.116 4.545 4.660 0.001 0.000 0.296 218 W C 1.947 178.351 176.519 -0.192 0.000 1.212 218 W CA 1.259 58.511 57.345 -0.154 0.000 1.260 218 W CB -0.217 29.142 29.460 -0.169 0.000 1.131 218 W HN -0.074 nan 8.180 nan 0.000 0.530 219 M N 0.036 119.395 119.600 -0.401 0.000 2.067 219 M HA -0.215 4.266 4.480 0.001 0.000 0.260 219 M C 2.089 178.142 176.300 -0.412 0.000 1.069 219 M CA 2.080 57.040 55.300 -0.567 0.000 1.117 219 M CB -0.672 31.757 32.600 -0.286 0.000 1.334 219 M HN 0.001 nan 8.290 nan 0.000 0.407 220 I N -0.204 120.167 120.570 -0.331 0.000 2.315 220 I HA -0.287 3.884 4.170 0.001 0.000 0.248 220 I C 2.124 178.107 176.117 -0.224 0.000 1.117 220 I CA 1.088 62.227 61.300 -0.268 0.000 1.404 220 I CB -0.585 37.234 38.000 -0.302 0.000 1.071 220 I HN 0.308 nan 8.210 nan 0.000 0.419 221 D N 1.366 121.624 120.400 -0.236 0.000 2.104 221 D HA -0.253 4.388 4.640 0.001 0.000 0.194 221 D C 1.889 178.052 176.300 -0.228 0.000 0.994 221 D CA 1.529 55.414 54.000 -0.193 0.000 0.830 221 D CB -0.278 40.434 40.800 -0.145 0.000 0.959 221 D HN 0.113 nan 8.370 nan 0.000 0.452 222 N N -1.433 117.025 118.700 -0.403 0.000 2.443 222 N HA -0.108 4.633 4.740 0.001 0.000 0.184 222 N C -0.578 174.892 175.510 -0.066 0.000 1.037 222 N CA 0.507 53.331 53.050 -0.377 0.000 0.896 222 N CB -0.029 37.948 38.487 -0.850 0.000 0.959 222 N HN 0.151 nan 8.380 nan 0.000 0.442 223 F N 0.299 120.084 119.950 -0.276 0.000 3.482 223 F HA 0.323 4.851 4.527 0.001 0.000 0.383 223 F C -1.180 174.504 175.800 -0.193 0.000 1.242 223 F CA -1.046 56.831 58.000 -0.203 0.000 1.339 223 F CB -0.097 38.788 39.000 -0.191 0.000 1.855 223 F HN -0.224 nan 8.300 nan 0.000 0.731 224 N N 2.824 121.283 118.700 -0.402 0.000 2.381 224 N HA 0.405 5.146 4.740 0.001 0.000 0.241 224 N C -0.380 174.929 175.510 -0.335 0.000 1.279 224 N CA 0.421 53.283 53.050 -0.313 0.000 0.896 224 N CB 1.554 39.895 38.487 -0.244 0.000 1.118 224 N HN 0.377 nan 8.380 nan 0.000 0.438 225 V N -2.311 117.496 119.914 -0.178 0.000 3.074 225 V HA 0.447 4.567 4.120 0.001 0.000 0.314 225 V C 1.025 177.094 176.094 -0.043 0.000 1.117 225 V CA -0.759 61.487 62.300 -0.090 0.000 1.014 225 V CB 1.634 33.474 31.823 0.027 0.000 1.057 225 V HN 0.599 nan 8.190 nan 0.000 0.438 226 S N 0.508 116.220 115.700 0.020 0.000 2.355 226 S HA 0.079 4.549 4.470 0.001 0.000 0.222 226 S C 0.650 175.287 174.600 0.062 0.000 1.031 226 S CA 1.118 59.358 58.200 0.066 0.000 0.993 226 S CB -0.281 63.038 63.200 0.199 0.000 0.859 226 S HN 0.766 nan 8.310 nan 0.000 0.453 227 K N 0.255 120.712 120.400 0.094 0.000 2.482 227 K HA 0.619 4.939 4.320 0.001 0.000 0.257 227 K C -1.749 174.857 176.600 0.010 0.000 0.969 227 K CA -0.517 55.758 56.287 -0.019 0.000 0.842 227 K CB 2.751 35.184 32.500 -0.113 0.000 1.359 227 K HN -0.134 nan 8.250 nan 0.000 0.441 228 V N 2.897 122.747 119.914 -0.106 0.000 2.409 228 V HA 0.312 4.433 4.120 0.001 0.000 0.290 228 V C -1.369 174.686 176.094 -0.064 0.000 1.017 228 V CA -0.889 61.435 62.300 0.040 0.000 0.841 228 V CB 0.632 32.471 31.823 0.028 0.000 1.003 228 V HN 0.577 nan 8.190 nan 0.000 0.426 229 Y N 2.282 122.650 120.300 0.114 0.000 2.310 229 Y HA 0.593 5.143 4.550 0.001 0.000 0.326 229 Y C 0.462 176.420 175.900 0.096 0.000 1.151 229 Y CA -0.657 57.492 58.100 0.082 0.000 1.195 229 Y CB 1.193 39.687 38.460 0.056 0.000 1.210 229 Y HN 0.612 nan 8.280 nan 0.000 0.483 230 E N 2.689 123.013 120.200 0.206 0.000 2.199 230 E HA 0.554 4.905 4.350 0.001 0.000 0.269 230 E C -1.516 175.160 176.600 0.126 0.000 0.899 230 E CA -0.610 55.882 56.400 0.152 0.000 0.772 230 E CB 1.088 30.849 29.700 0.103 0.000 1.155 230 E HN 0.600 nan 8.360 nan 0.000 0.408 231 I N 3.645 124.278 120.570 0.105 0.000 2.328 231 I HA 0.152 4.322 4.170 0.001 0.000 0.287 231 I C -0.421 175.732 176.117 0.060 0.000 1.012 231 I CA -0.694 60.649 61.300 0.072 0.000 1.195 231 I CB 1.292 39.321 38.000 0.048 0.000 1.350 231 I HN 0.557 nan 8.210 nan 0.000 0.464 232 D N 5.278 125.710 120.400 0.053 0.000 2.358 232 D HA 0.338 4.979 4.640 0.001 0.000 0.258 232 D C 1.097 177.419 176.300 0.036 0.000 1.223 232 D CA 1.217 55.244 54.000 0.045 0.000 0.886 232 D CB 0.626 41.450 40.800 0.041 0.000 1.120 232 D HN 0.813 nan 8.370 nan 0.000 0.482 233 G N 2.633 111.454 108.800 0.036 0.000 2.175 233 G HA2 -0.166 3.795 3.960 0.001 0.000 0.244 233 G HA3 -0.166 3.795 3.960 0.001 0.000 0.244 233 G C 0.641 175.556 174.900 0.025 0.000 0.982 233 G CA -0.129 44.988 45.100 0.029 0.000 0.641 233 G HN 0.859 nan 8.290 nan 0.000 0.527 234 G N 0.518 109.335 108.800 0.027 0.000 2.432 234 G HA2 0.537 4.498 3.960 0.001 0.000 0.257 234 G HA3 0.537 4.498 3.960 0.001 0.000 0.257 234 G C 0.276 175.192 174.900 0.027 0.000 1.238 234 G CA 0.613 45.721 45.100 0.014 0.000 0.838 234 G HN 0.617 nan 8.290 nan 0.000 0.547 235 D N -0.680 119.726 120.400 0.010 0.000 2.507 235 D HA 0.117 4.758 4.640 0.001 0.000 0.280 235 D C 1.256 177.591 176.300 0.058 0.000 1.219 235 D CA -0.661 53.358 54.000 0.031 0.000 1.085 235 D CB 0.130 40.934 40.800 0.007 0.000 1.134 235 D HN 0.359 nan 8.370 nan 0.000 0.583 236 H N -0.961 118.095 119.070 -0.024 0.000 2.352 236 H HA 0.005 4.562 4.556 0.001 0.000 0.299 236 H C 0.665 176.023 175.328 0.049 0.000 1.097 236 H CA 1.427 57.502 56.048 0.046 0.000 1.311 236 H CB 0.020 29.798 29.762 0.027 0.000 1.377 236 H HN 0.127 nan 8.280 nan 0.000 0.504 237 M N 1.367 120.854 119.600 -0.189 0.000 3.690 237 M HA 0.041 4.522 4.480 0.001 0.000 0.209 237 M C 1.473 177.550 176.300 -0.372 0.000 1.403 237 M CA 0.009 55.052 55.300 -0.429 0.000 1.621 237 M CB -0.264 31.995 32.600 -0.568 0.000 1.056 237 M HN 0.198 nan 8.290 nan 0.000 0.593 238 V N 3.121 122.812 119.914 -0.372 0.000 2.913 238 V HA -0.174 3.947 4.120 0.001 0.000 0.260 238 V C 2.159 178.105 176.094 -0.246 0.000 1.098 238 V CA 1.325 63.485 62.300 -0.234 0.000 1.121 238 V CB -0.235 31.491 31.823 -0.162 0.000 0.714 238 V HN 0.726 nan 8.190 nan 0.000 0.487 239 M N -1.777 117.588 119.600 -0.392 0.000 2.619 239 M HA 0.083 4.564 4.480 0.001 0.000 0.251 239 M C 1.395 177.549 176.300 -0.243 0.000 1.106 239 M CA 1.667 56.788 55.300 -0.298 0.000 1.086 239 M CB -0.640 31.713 32.600 -0.410 0.000 1.465 239 M HN 0.355 nan 8.290 nan 0.000 0.506 240 L N 0.216 121.309 121.223 -0.217 0.000 2.547 240 L HA 0.101 4.442 4.340 0.001 0.000 0.218 240 L C 2.643 179.487 176.870 -0.044 0.000 1.048 240 L CA 0.761 55.542 54.840 -0.098 0.000 0.859 240 L CB -0.276 41.800 42.059 0.028 0.000 1.128 240 L HN 0.365 nan 8.230 nan 0.000 0.483 241 S N -0.608 115.058 115.700 -0.056 0.000 2.371 241 S HA 0.037 4.508 4.470 0.001 0.000 0.221 241 S C 1.078 175.661 174.600 -0.029 0.000 1.036 241 S CA 0.483 58.671 58.200 -0.020 0.000 0.965 241 S CB -0.018 63.172 63.200 -0.017 0.000 0.845 241 S HN 0.104 nan 8.310 nan 0.000 0.475 242 K N 1.867 122.238 120.400 -0.049 0.000 2.961 242 K HA 0.366 4.687 4.320 0.001 0.000 0.187 242 K C -2.559 174.016 176.600 -0.042 0.000 1.110 242 K CA -1.961 54.306 56.287 -0.033 0.000 0.968 242 K CB 1.231 33.721 32.500 -0.017 0.000 1.287 242 K HN 0.231 nan 8.250 nan 0.000 0.578 243 P HA -0.161 nan 4.420 nan 0.000 0.217 243 P C 1.470 178.767 177.300 -0.005 0.000 1.150 243 P CA 1.049 64.114 63.100 -0.058 0.000 0.832 243 P CB 0.534 32.175 31.700 -0.099 0.000 0.787 244 Q N 0.242 120.040 119.800 -0.003 0.000 2.083 244 Q HA -0.130 4.211 4.340 0.001 0.000 0.198 244 Q C 1.896 177.961 176.000 0.108 0.000 0.969 244 Q CA 1.802 57.629 55.803 0.040 0.000 0.838 244 Q CB -0.548 28.192 28.738 0.002 0.000 0.900 244 Q HN -0.039 nan 8.270 nan 0.000 0.436 245 K N -0.238 120.195 120.400 0.056 0.000 2.097 245 K HA -0.061 4.260 4.320 0.001 0.000 0.205 245 K C 1.719 178.335 176.600 0.028 0.000 1.050 245 K CA 0.818 57.135 56.287 0.050 0.000 0.938 245 K CB -0.456 32.063 32.500 0.032 0.000 0.718 245 K HN 0.199 nan 8.250 nan 0.000 0.442 246 L N 0.255 121.484 121.223 0.010 0.000 2.042 246 L HA -0.108 4.232 4.340 0.001 0.000 0.210 246 L C 1.915 178.755 176.870 -0.049 0.000 1.076 246 L CA 1.605 56.426 54.840 -0.031 0.000 0.749 246 L CB -0.650 41.385 42.059 -0.041 0.000 0.893 246 L HN 0.226 nan 8.230 nan 0.000 0.432 247 F N 0.332 120.205 119.950 -0.127 0.000 2.134 247 F HA -0.200 4.328 4.527 0.001 0.000 0.299 247 F C 2.074 177.798 175.800 -0.125 0.000 1.097 247 F CA 1.858 59.763 58.000 -0.159 0.000 1.264 247 F CB -0.362 38.563 39.000 -0.125 0.000 1.001 247 F HN 0.189 nan 8.300 nan 0.000 0.479 248 D N -0.081 120.294 120.400 -0.043 0.000 2.097 248 D HA -0.162 4.479 4.640 0.001 0.000 0.195 248 D C 2.511 178.691 176.300 -0.201 0.000 0.989 248 D CA 1.614 55.549 54.000 -0.109 0.000 0.827 248 D CB -0.575 40.253 40.800 0.047 0.000 0.966 248 D HN 0.274 nan 8.370 nan 0.000 0.456 249 S N 0.279 115.875 115.700 -0.173 0.000 2.353 249 S HA -0.087 4.384 4.470 0.001 0.000 0.222 249 S C 2.186 176.531 174.600 -0.425 0.000 1.035 249 S CA 0.642 58.688 58.200 -0.256 0.000 1.025 249 S CB -0.285 62.796 63.200 -0.199 0.000 0.902 249 S HN 0.234 nan 8.310 nan 0.000 0.440 250 L N 0.683 121.670 121.223 -0.393 0.000 2.131 250 L HA -0.061 4.279 4.340 0.001 0.000 0.210 250 L C 2.603 179.268 176.870 -0.343 0.000 1.092 250 L CA 0.872 55.495 54.840 -0.362 0.000 0.759 250 L CB -0.467 41.346 42.059 -0.410 0.000 0.903 250 L HN 0.291 nan 8.230 nan 0.000 0.435 251 S N -0.452 114.943 115.700 -0.507 0.000 2.383 251 S HA -0.096 4.375 4.470 0.001 0.000 0.227 251 S C 2.131 176.627 174.600 -0.174 0.000 1.026 251 S CA 1.103 59.056 58.200 -0.412 0.000 0.981 251 S CB 0.003 62.822 63.200 -0.635 0.000 0.818 251 S HN 0.453 nan 8.310 nan 0.000 0.472 252 A N 1.287 124.008 122.820 -0.166 0.000 1.898 252 A HA 0.030 4.351 4.320 0.001 0.000 0.216 252 A C 2.036 179.622 177.584 0.002 0.000 1.181 252 A CA 1.228 53.248 52.037 -0.029 0.000 0.620 252 A CB -0.679 18.358 19.000 0.062 0.000 0.819 252 A HN 0.585 nan 8.150 nan 0.000 0.442 253 I N -0.188 120.276 120.570 -0.177 0.000 2.179 253 I HA -0.299 3.872 4.170 0.001 0.000 0.242 253 I C 2.984 179.112 176.117 0.019 0.000 1.088 253 I CA 1.086 62.332 61.300 -0.090 0.000 1.357 253 I CB -0.338 37.447 38.000 -0.358 0.000 1.051 253 I HN 0.364 nan 8.210 nan 0.000 0.409 254 A N 0.058 122.804 122.820 -0.124 0.000 1.908 254 A HA -0.224 4.097 4.320 0.001 0.000 0.218 254 A C 2.385 179.934 177.584 -0.057 0.000 1.181 254 A CA 2.520 54.390 52.037 -0.278 0.000 0.627 254 A CB -1.060 17.835 19.000 -0.174 0.000 0.818 254 A HN 0.375 nan 8.150 nan 0.000 0.445 255 T N 0.069 114.657 114.554 0.056 0.000 2.701 255 T HA -0.114 4.237 4.350 0.001 0.000 0.263 255 T C 1.522 176.251 174.700 0.049 0.000 1.040 255 T CA 1.561 63.713 62.100 0.087 0.000 1.147 255 T CB -0.434 68.478 68.868 0.073 0.000 0.865 255 T HN 0.474 nan 8.240 nan 0.000 0.426 256 D N -0.198 120.237 120.400 0.057 0.000 2.218 256 D HA -0.006 4.635 4.640 0.001 0.000 0.204 256 D C 0.229 176.282 176.300 -0.411 0.000 0.976 256 D CA 1.158 55.076 54.000 -0.138 0.000 0.853 256 D CB -0.010 40.745 40.800 -0.076 0.000 0.939 256 D HN 0.433 nan 8.370 nan 0.000 0.481 257 Y N 0.000 120.269 120.300 -0.052 0.000 2.660 257 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 257 Y CA 0.000 58.059 58.100 -0.069 0.000 1.940 257 Y CB 0.000 38.396 38.460 -0.107 0.000 1.050 257 Y HN 0.000 nan 8.280 nan 0.000 0.758