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 2o06_1_B DATA FIRST_RESID 14 DATA SEQUENCE AAIREGWFRE TCSLWPGQAL SLQVEQLLHH RRSRYQDILV FRSKTYGNVL DATA SEQUENCE VLDGVIQCTE RDEFSYQEMI ANLPLCSHPN PRKVLIIGGG DGGVLREVVK DATA SEQUENCE HPSVESVVQC EIDEDVIQVS KKFLPGMAIG YSSSKLTLHV GDGFEFMKQN DATA SEQUENCE QDAFDVIITD SSDPMGPAES LFKESYYQLM KTALKEDGVL CCQGECQWLH DATA SEQUENCE LDLIKEMRQF CQSLFPVVAY AYCTIPTYPS GQIGFMLCSK NPSTNFQEPV DATA SEQUENCE QPLTQQQVAQ MQLKYYNSDV HRAAFVLPEF ARKALNDVS 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 14 A HA 0.000 nan 4.320 nan 0.000 0.244 14 A C 0.000 177.589 177.584 0.008 0.000 1.274 14 A CA 0.000 52.051 52.037 0.024 0.000 0.836 14 A CB 0.000 19.044 19.000 0.073 0.000 0.831 15 A N -0.010 122.823 122.820 0.023 0.000 2.206 15 A HA 0.480 4.801 4.320 0.002 0.000 0.211 15 A C 0.671 178.255 177.584 0.000 0.000 1.158 15 A CA 0.595 52.641 52.037 0.015 0.000 0.761 15 A CB -0.466 18.645 19.000 0.185 0.000 0.801 15 A HN 0.477 nan 8.150 nan 0.000 0.473 16 I N 1.078 121.651 120.570 0.006 0.000 2.312 16 I HA 0.344 4.515 4.170 0.002 0.000 0.290 16 I C -0.318 175.789 176.117 -0.017 0.000 1.008 16 I CA -0.337 60.950 61.300 -0.023 0.000 1.226 16 I CB 1.067 39.008 38.000 -0.097 0.000 1.371 16 I HN 0.181 nan 8.210 nan 0.000 0.468 17 R N 4.979 125.484 120.500 0.009 0.000 2.574 17 R HA 0.394 4.735 4.340 0.002 0.000 0.288 17 R C -0.590 175.755 176.300 0.073 0.000 1.004 17 R CA -0.950 55.162 56.100 0.020 0.000 0.895 17 R CB 1.759 32.056 30.300 -0.004 0.000 1.191 17 R HN 0.561 nan 8.270 nan 0.000 0.444 18 E N 0.980 121.219 120.200 0.064 0.000 2.328 18 E HA -0.276 4.075 4.350 0.002 0.000 0.233 18 E C 0.507 177.217 176.600 0.183 0.000 1.219 18 E CA 0.779 57.242 56.400 0.105 0.000 0.717 18 E CB -1.195 28.566 29.700 0.102 0.000 1.210 18 E HN 1.160 nan 8.360 nan 0.000 0.381 19 G N -1.679 107.170 108.800 0.081 0.000 2.148 19 G HA2 -0.290 3.671 3.960 0.002 0.000 0.254 19 G HA3 -0.290 3.671 3.960 0.002 0.000 0.254 19 G C -0.393 174.423 174.900 -0.140 0.000 0.981 19 G CA 0.339 45.419 45.100 -0.033 0.000 0.670 19 G HN 0.266 nan 8.290 nan 0.000 0.528 20 W N -0.850 120.401 121.300 -0.081 0.000 2.819 20 W HA 0.700 5.361 4.660 0.002 0.000 0.337 20 W C -0.220 176.235 176.519 -0.106 0.000 1.077 20 W CA -1.577 55.721 57.345 -0.079 0.000 1.226 20 W CB 1.018 30.445 29.460 -0.055 0.000 1.419 20 W HN 0.161 nan 8.180 nan 0.000 0.502 21 F N 4.257 124.171 119.950 -0.059 0.000 2.410 21 F HA 0.579 5.107 4.527 0.002 0.000 0.349 21 F C 0.069 175.914 175.800 0.075 0.000 1.117 21 F CA -0.967 56.967 58.000 -0.110 0.000 1.104 21 F CB 0.607 39.393 39.000 -0.357 0.000 1.122 21 F HN 0.286 nan 8.300 nan 0.000 0.483 22 R N 5.589 125.636 120.500 -0.755 0.000 2.387 22 R HA 0.234 4.575 4.340 0.002 0.000 0.314 22 R C -0.893 174.858 176.300 -0.915 0.000 0.958 22 R CA -0.616 55.122 56.100 -0.604 0.000 0.846 22 R CB 1.079 31.201 30.300 -0.297 0.000 1.147 22 R HN 0.837 nan 8.270 nan 0.000 0.447 23 E N 3.647 123.570 120.200 -0.462 0.000 2.089 23 E HA 0.130 4.481 4.350 0.002 0.000 0.284 23 E C -1.153 175.482 176.600 0.058 0.000 1.023 23 E CA -0.379 55.964 56.400 -0.094 0.000 0.819 23 E CB 0.908 30.796 29.700 0.312 0.000 1.076 23 E HN 0.673 nan 8.360 nan 0.000 0.396 24 T N 0.952 115.488 114.554 -0.030 0.000 2.887 24 T HA 0.596 4.947 4.350 0.002 0.000 0.288 24 T C -0.658 173.864 174.700 -0.297 0.000 1.021 24 T CA -0.857 61.179 62.100 -0.106 0.000 1.000 24 T CB 1.540 70.329 68.868 -0.132 0.000 1.034 24 T HN 0.472 nan 8.240 nan 0.000 0.467 25 C N 2.476 121.388 119.300 -0.647 0.000 3.046 25 C HA 0.562 5.023 4.460 0.002 0.000 0.388 25 C C 1.580 176.101 174.990 -0.782 0.000 1.041 25 C CA 0.101 58.579 59.018 -0.899 0.000 1.241 25 C CB 0.816 27.573 27.740 -1.639 0.000 1.638 25 C HN 1.216 nan 8.230 nan 0.000 0.539 26 S N 3.466 118.890 115.700 -0.459 0.000 2.500 26 S HA -0.087 4.384 4.470 0.002 0.000 0.239 26 S C 1.237 175.693 174.600 -0.239 0.000 0.989 26 S CA 1.137 59.167 58.200 -0.283 0.000 0.951 26 S CB -0.407 62.682 63.200 -0.185 0.000 0.759 26 S HN 0.820 nan 8.310 nan 0.000 0.523 27 L N -0.418 120.597 121.223 -0.346 0.000 2.478 27 L HA 0.194 4.535 4.340 0.002 0.000 0.223 27 L C 0.569 177.606 176.870 0.280 0.000 1.140 27 L CA 0.139 54.948 54.840 -0.051 0.000 0.842 27 L CB -0.375 41.676 42.059 -0.014 0.000 0.953 27 L HN 0.721 nan 8.230 nan 0.000 0.452 28 W N -0.524 120.815 121.300 0.065 0.000 1.949 28 W HA 0.462 5.123 4.660 0.001 0.000 0.299 28 W C -2.876 173.644 176.519 0.001 0.000 0.959 28 W CA -2.229 55.139 57.345 0.037 0.000 1.665 28 W CB -0.756 28.725 29.460 0.035 0.000 1.829 28 W HN -0.297 nan 8.180 nan 0.000 0.375 29 P HA 0.292 nan 4.420 nan 0.000 0.275 29 P C 1.051 178.364 177.300 0.022 0.000 1.228 29 P CA 1.007 64.094 63.100 -0.021 0.000 0.786 29 P CB 1.579 33.260 31.700 -0.031 0.000 0.927 30 G N 1.062 109.861 108.800 -0.003 0.000 2.159 30 G HA2 -0.191 3.770 3.960 0.002 0.000 0.256 30 G HA3 -0.191 3.770 3.960 0.002 0.000 0.256 30 G C -0.084 174.827 174.900 0.020 0.000 0.977 30 G CA 0.482 45.581 45.100 0.000 0.000 0.652 30 G HN 0.923 nan 8.290 nan 0.000 0.531 31 Q N -1.159 118.683 119.800 0.069 0.000 2.421 31 Q HA 0.836 5.177 4.340 0.002 0.000 0.280 31 Q C -0.824 175.265 176.000 0.149 0.000 1.085 31 Q CA -0.598 55.259 55.803 0.090 0.000 0.807 31 Q CB 2.347 31.144 28.738 0.099 0.000 1.405 31 Q HN 1.574 nan 8.270 nan 0.000 0.419 32 A N 1.737 124.610 122.820 0.089 0.000 2.547 32 A HA 0.598 4.919 4.320 0.002 0.000 0.297 32 A C -1.998 175.613 177.584 0.044 0.000 1.056 32 A CA -0.685 51.409 52.037 0.095 0.000 0.688 32 A CB 1.887 20.894 19.000 0.012 0.000 1.282 32 A HN 0.702 nan 8.150 nan 0.000 0.400 33 L N 1.510 122.773 121.223 0.068 0.000 2.307 33 L HA 0.811 5.152 4.340 0.002 0.000 0.282 33 L C -0.182 176.729 176.870 0.068 0.000 1.051 33 L CA 0.392 55.260 54.840 0.048 0.000 0.804 33 L CB 1.804 43.887 42.059 0.040 0.000 1.197 33 L HN 0.587 nan 8.230 nan 0.000 0.431 34 S N 5.131 120.892 115.700 0.102 0.000 2.513 34 S HA 0.745 5.216 4.470 0.002 0.000 0.299 34 S C -0.888 173.976 174.600 0.441 0.000 1.087 34 S CA -0.564 57.771 58.200 0.225 0.000 1.012 34 S CB 1.453 64.738 63.200 0.142 0.000 1.044 34 S HN 0.544 nan 8.310 nan 0.000 0.485 35 L N 2.253 123.770 121.223 0.490 0.000 2.362 35 L HA 0.485 4.826 4.340 0.002 0.000 0.275 35 L C 0.055 176.987 176.870 0.104 0.000 0.998 35 L CA -0.633 54.407 54.840 0.333 0.000 0.820 35 L CB 1.822 44.077 42.059 0.325 0.000 1.270 35 L HN 0.597 nan 8.230 nan 0.000 0.415 36 Q N 1.545 121.057 119.800 -0.481 0.000 2.337 36 Q HA 0.277 4.618 4.340 0.002 0.000 0.270 36 Q C -1.026 174.752 176.000 -0.370 0.000 1.002 36 Q CA -0.233 54.974 55.803 -0.994 0.000 0.888 36 Q CB 1.276 29.200 28.738 -1.357 0.000 1.222 36 Q HN 0.425 nan 8.270 nan 0.000 0.400 37 V N 4.111 123.802 119.914 -0.371 0.000 2.394 37 V HA 0.068 4.189 4.120 0.002 0.000 0.282 37 V C 0.552 176.570 176.094 -0.126 0.000 1.031 37 V CA -0.320 61.852 62.300 -0.213 0.000 0.881 37 V CB 1.414 33.021 31.823 -0.360 0.000 0.982 37 V HN 0.916 nan 8.190 nan 0.000 0.451 38 E N 3.292 123.484 120.200 -0.013 0.000 2.099 38 E HA 0.045 4.396 4.350 0.002 0.000 0.191 38 E C 0.572 177.170 176.600 -0.004 0.000 0.962 38 E CA 0.756 57.147 56.400 -0.015 0.000 0.826 38 E CB 0.383 30.090 29.700 0.012 0.000 0.788 38 E HN 0.683 nan 8.360 nan 0.000 0.461 39 Q N -0.045 119.772 119.800 0.030 0.000 2.313 39 Q HA 0.305 4.646 4.340 0.002 0.000 0.255 39 Q C -1.933 174.088 176.000 0.035 0.000 0.944 39 Q CA -0.481 55.332 55.803 0.017 0.000 0.881 39 Q CB 1.144 29.892 28.738 0.017 0.000 1.375 39 Q HN 0.219 nan 8.270 nan 0.000 0.422 40 L N 4.884 126.109 121.223 0.004 0.000 2.499 40 L HA 0.211 4.552 4.340 0.002 0.000 0.273 40 L C -0.549 176.296 176.870 -0.042 0.000 1.195 40 L CA 0.919 55.761 54.840 0.003 0.000 0.882 40 L CB 0.300 42.347 42.059 -0.021 0.000 1.133 40 L HN 1.020 nan 8.230 nan 0.000 0.483 41 L N 3.546 124.692 121.223 -0.128 0.000 2.467 41 L HA 0.297 4.638 4.340 0.002 0.000 0.213 41 L C -0.239 176.479 176.870 -0.253 0.000 1.053 41 L CA -0.243 54.386 54.840 -0.352 0.000 0.847 41 L CB 0.109 41.630 42.059 -0.896 0.000 1.075 41 L HN 0.732 nan 8.230 nan 0.000 0.479 42 H N -0.967 117.963 119.070 -0.232 0.000 3.123 42 H HA 0.439 4.996 4.556 0.002 0.000 0.346 42 H C -1.588 173.801 175.328 0.102 0.000 1.138 42 H CA -0.674 55.349 56.048 -0.042 0.000 1.273 42 H CB 1.239 30.988 29.762 -0.021 0.000 1.926 42 H HN -0.004 nan 8.280 nan 0.000 0.524 43 H N 3.159 122.000 119.070 -0.381 0.000 3.277 43 H HA 0.700 5.257 4.556 0.002 0.000 0.329 43 H C -1.338 173.823 175.328 -0.278 0.000 1.034 43 H CA 0.298 56.231 56.048 -0.190 0.000 1.530 43 H CB 0.400 30.120 29.762 -0.071 0.000 1.837 43 H HN 1.018 nan 8.280 nan 0.000 0.493 44 R N 1.536 121.862 120.500 -0.290 0.000 2.629 44 R HA 0.721 5.062 4.340 0.002 0.000 0.266 44 R C -1.382 174.877 176.300 -0.068 0.000 1.051 44 R CA -0.450 55.508 56.100 -0.237 0.000 0.895 44 R CB 1.147 31.338 30.300 -0.182 0.000 1.246 44 R HN 0.492 nan 8.270 nan 0.000 0.459 45 R N 1.133 121.581 120.500 -0.086 0.000 2.308 45 R HA 0.630 4.971 4.340 0.002 0.000 0.305 45 R C 0.647 176.959 176.300 0.019 0.000 1.053 45 R CA 0.405 56.493 56.100 -0.021 0.000 0.957 45 R CB 0.698 30.968 30.300 -0.049 0.000 1.022 45 R HN 1.527 nan 8.270 nan 0.000 0.461 46 S N 2.603 118.338 115.700 0.058 0.000 2.738 46 S HA 0.318 4.789 4.470 0.002 0.000 0.284 46 S C 1.273 175.870 174.600 -0.006 0.000 1.146 46 S CA -0.613 57.625 58.200 0.064 0.000 0.997 46 S CB 1.041 64.324 63.200 0.138 0.000 1.081 46 S HN 0.783 nan 8.310 nan 0.000 0.553 47 R N -0.763 119.688 120.500 -0.081 0.000 2.200 47 R HA -0.104 4.237 4.340 0.002 0.000 0.234 47 R C 0.718 176.728 176.300 -0.483 0.000 1.127 47 R CA 1.535 57.431 56.100 -0.340 0.000 0.989 47 R CB -0.328 29.635 30.300 -0.563 0.000 0.869 47 R HN 0.837 nan 8.270 nan 0.000 0.459 48 Y N -1.156 119.160 120.300 0.026 0.000 2.535 48 Y HA 0.182 4.733 4.550 0.002 0.000 0.264 48 Y C 0.502 176.420 175.900 0.030 0.000 1.087 48 Y CA -0.094 58.022 58.100 0.026 0.000 1.285 48 Y CB 0.678 39.156 38.460 0.029 0.000 1.200 48 Y HN 0.074 nan 8.280 nan 0.000 0.514 49 Q N -1.165 118.726 119.800 0.152 0.000 2.829 49 Q HA 0.175 4.516 4.340 0.002 0.000 0.296 49 Q C -2.112 173.951 176.000 0.105 0.000 0.893 49 Q CA -0.911 54.965 55.803 0.121 0.000 0.772 49 Q CB 1.363 30.184 28.738 0.139 0.000 1.489 49 Q HN -0.048 nan 8.270 nan 0.000 0.420 50 D N 1.097 121.561 120.400 0.106 0.000 2.277 50 D HA 0.478 5.119 4.640 0.002 0.000 0.249 50 D C -0.887 175.516 176.300 0.172 0.000 1.134 50 D CA -0.172 53.902 54.000 0.123 0.000 0.863 50 D CB 0.657 41.543 40.800 0.143 0.000 1.143 50 D HN 0.465 nan 8.370 nan 0.000 0.458 51 I N 4.500 125.191 120.570 0.201 0.000 2.382 51 I HA 0.245 4.416 4.170 0.002 0.000 0.285 51 I C -0.731 175.598 176.117 0.354 0.000 1.007 51 I CA -1.042 60.402 61.300 0.240 0.000 1.142 51 I CB 1.441 39.584 38.000 0.240 0.000 1.289 51 I HN 0.213 nan 8.210 nan 0.000 0.453 52 L N 8.719 130.094 121.223 0.253 0.000 2.341 52 L HA 0.748 5.089 4.340 0.002 0.000 0.278 52 L C -1.115 175.795 176.870 0.067 0.000 1.005 52 L CA -0.392 54.563 54.840 0.192 0.000 0.818 52 L CB 1.839 43.917 42.059 0.032 0.000 1.259 52 L HN 0.295 nan 8.230 nan 0.000 0.418 53 V N 5.894 125.838 119.914 0.050 0.000 2.638 53 V HA 0.639 4.760 4.120 0.002 0.000 0.306 53 V C -0.707 175.319 176.094 -0.114 0.000 1.052 53 V CA -0.440 61.781 62.300 -0.131 0.000 0.885 53 V CB 1.377 33.072 31.823 -0.214 0.000 0.999 53 V HN 0.719 nan 8.190 nan 0.000 0.424 54 F N 1.442 121.252 119.950 -0.234 0.000 2.613 54 F HA 0.743 5.271 4.527 0.001 0.000 0.310 54 F C -0.537 175.170 175.800 -0.154 0.000 1.085 54 F CA -1.366 56.510 58.000 -0.206 0.000 0.945 54 F CB 1.686 40.580 39.000 -0.177 0.000 1.298 54 F HN 0.454 nan 8.300 nan 0.000 0.455 55 R N 2.578 123.107 120.500 0.048 0.000 2.248 55 R HA 0.477 4.818 4.340 0.002 0.000 0.328 55 R C -0.299 176.110 176.300 0.182 0.000 1.067 55 R CA -0.088 56.029 56.100 0.028 0.000 0.924 55 R CB 0.643 30.959 30.300 0.027 0.000 1.013 55 R HN 1.000 nan 8.270 nan 0.000 0.454 56 S N 3.482 119.261 115.700 0.131 0.000 2.669 56 S HA 0.214 4.685 4.470 0.002 0.000 0.270 56 S C 0.748 175.408 174.600 0.100 0.000 1.225 56 S CA -0.835 57.505 58.200 0.233 0.000 0.991 56 S CB 1.605 64.958 63.200 0.256 0.000 0.987 56 S HN 0.616 nan 8.310 nan 0.000 0.552 57 K N 0.690 121.118 120.400 0.046 0.000 2.057 57 K HA -0.033 4.288 4.320 0.002 0.000 0.206 57 K C 1.712 178.328 176.600 0.027 0.000 1.050 57 K CA 1.910 58.195 56.287 -0.003 0.000 0.935 57 K CB -0.736 31.713 32.500 -0.085 0.000 0.715 57 K HN 0.940 nan 8.250 nan 0.000 0.439 58 T N -4.047 110.559 114.554 0.087 0.000 3.058 58 T HA 0.169 4.520 4.350 0.002 0.000 0.278 58 T C 0.747 175.424 174.700 -0.038 0.000 0.974 58 T CA -0.411 61.717 62.100 0.046 0.000 0.893 58 T CB -0.070 68.838 68.868 0.067 0.000 1.138 58 T HN -0.037 nan 8.240 nan 0.000 0.529 59 Y N 1.983 122.284 120.300 0.001 0.000 2.557 59 Y HA 0.540 5.091 4.550 0.001 0.000 0.247 59 Y C 1.685 177.563 175.900 -0.036 0.000 1.164 59 Y CA -0.279 57.814 58.100 -0.012 0.000 1.218 59 Y CB 0.648 39.100 38.460 -0.013 0.000 1.210 59 Y HN 0.558 nan 8.280 nan 0.000 0.529 60 G N 0.998 109.825 108.800 0.045 0.000 2.598 60 G HA2 -0.301 3.660 3.960 0.002 0.000 0.244 60 G HA3 -0.301 3.660 3.960 0.002 0.000 0.244 60 G C -0.424 174.455 174.900 -0.034 0.000 1.302 60 G CA -0.518 44.588 45.100 0.010 0.000 0.903 60 G HN 0.230 nan 8.290 nan 0.000 0.575 61 N N -0.553 118.114 118.700 -0.055 0.000 2.525 61 N HA 0.520 5.261 4.740 0.002 0.000 0.271 61 N C -0.078 175.293 175.510 -0.233 0.000 1.194 61 N CA 0.006 52.969 53.050 -0.144 0.000 0.964 61 N CB 1.552 40.004 38.487 -0.057 0.000 1.126 61 N HN 0.707 nan 8.380 nan 0.000 0.452 62 V N 2.065 121.696 119.914 -0.472 0.000 2.577 62 V HA 0.323 4.444 4.120 0.002 0.000 0.303 62 V C -0.577 175.221 176.094 -0.493 0.000 1.042 62 V CA -0.898 61.060 62.300 -0.569 0.000 0.872 62 V CB 1.862 33.051 31.823 -1.057 0.000 0.998 62 V HN 0.430 nan 8.190 nan 0.000 0.423 63 L N 6.591 127.656 121.223 -0.262 0.000 2.282 63 L HA 0.802 5.143 4.340 0.002 0.000 0.288 63 L C -0.655 176.143 176.870 -0.121 0.000 1.033 63 L CA 0.117 54.868 54.840 -0.149 0.000 0.807 63 L CB 1.619 43.648 42.059 -0.049 0.000 1.209 63 L HN 0.454 nan 8.230 nan 0.000 0.423 64 V N 6.655 126.515 119.914 -0.089 0.000 2.531 64 V HA 0.491 4.612 4.120 0.002 0.000 0.301 64 V C -0.375 175.758 176.094 0.064 0.000 1.034 64 V CA -0.528 61.751 62.300 -0.035 0.000 0.865 64 V CB 1.693 33.415 31.823 -0.168 0.000 0.995 64 V HN 0.622 nan 8.190 nan 0.000 0.424 65 L N 3.712 124.994 121.223 0.098 0.000 2.356 65 L HA 0.589 4.930 4.340 0.002 0.000 0.277 65 L C -0.067 176.882 176.870 0.131 0.000 0.996 65 L CA -0.743 54.166 54.840 0.115 0.000 0.822 65 L CB 1.732 43.848 42.059 0.095 0.000 1.256 65 L HN 0.608 nan 8.230 nan 0.000 0.413 66 D N 3.306 123.788 120.400 0.135 0.000 2.701 66 D HA -0.209 4.432 4.640 0.002 0.000 0.235 66 D C 1.221 177.607 176.300 0.144 0.000 1.155 66 D CA 1.576 55.650 54.000 0.123 0.000 0.649 66 D CB -0.692 40.160 40.800 0.086 0.000 1.050 66 D HN 1.110 nan 8.370 nan 0.000 0.425 67 G N -2.284 106.641 108.800 0.209 0.000 2.184 67 G HA2 -0.320 3.641 3.960 0.002 0.000 0.264 67 G HA3 -0.320 3.641 3.960 0.002 0.000 0.264 67 G C 0.367 175.490 174.900 0.372 0.000 0.975 67 G CA 0.344 45.624 45.100 0.301 0.000 0.642 67 G HN 0.616 nan 8.290 nan 0.000 0.536 68 V N 1.997 122.081 119.914 0.283 0.000 2.370 68 V HA 0.481 4.602 4.120 0.002 0.000 0.283 68 V C 1.008 177.248 176.094 0.243 0.000 1.023 68 V CA -0.890 61.601 62.300 0.318 0.000 0.857 68 V CB 1.552 33.543 31.823 0.280 0.000 0.985 68 V HN 0.326 nan 8.190 nan 0.000 0.443 69 I N 5.160 125.895 120.570 0.275 0.000 2.742 69 I HA -0.037 4.134 4.170 0.002 0.000 0.287 69 I C 1.366 177.564 176.117 0.135 0.000 1.186 69 I CA 0.333 61.729 61.300 0.161 0.000 1.417 69 I CB 0.534 38.646 38.000 0.187 0.000 1.377 69 I HN 0.693 nan 8.210 nan 0.000 0.556 70 Q N 5.467 125.314 119.800 0.078 0.000 2.200 70 Q HA 0.109 4.450 4.340 0.002 0.000 0.197 70 Q C 0.380 176.443 176.000 0.104 0.000 0.953 70 Q CA 0.749 56.597 55.803 0.075 0.000 0.851 70 Q CB 0.372 29.131 28.738 0.034 0.000 0.938 70 Q HN 0.882 nan 8.270 nan 0.000 0.488 71 C N -1.275 118.033 119.300 0.014 0.000 3.285 71 C HA 0.820 5.281 4.460 0.002 0.000 0.325 71 C C -0.222 174.716 174.990 -0.087 0.000 1.304 71 C CA -0.802 58.186 59.018 -0.049 0.000 1.319 71 C CB 1.316 29.038 27.740 -0.031 0.000 1.640 71 C HN 0.380 nan 8.230 nan 0.000 0.477 72 T N -2.133 112.371 114.554 -0.085 0.000 2.907 72 T HA 0.531 4.882 4.350 0.002 0.000 0.292 72 T C 0.385 175.083 174.700 -0.003 0.000 1.043 72 T CA -0.324 61.751 62.100 -0.043 0.000 1.003 72 T CB 1.719 70.618 68.868 0.052 0.000 1.084 72 T HN 0.804 nan 8.240 nan 0.000 0.483 73 E N 0.351 120.558 120.200 0.012 0.000 2.153 73 E HA -0.154 4.197 4.350 0.002 0.000 0.194 73 E C 2.119 178.762 176.600 0.072 0.000 0.988 73 E CA 0.748 57.171 56.400 0.039 0.000 0.811 73 E CB 0.025 29.742 29.700 0.028 0.000 0.746 73 E HN 0.620 nan 8.360 nan 0.000 0.466 74 R N 1.079 121.616 120.500 0.061 0.000 2.075 74 R HA -0.136 4.205 4.340 0.002 0.000 0.232 74 R C 1.172 177.521 176.300 0.082 0.000 1.126 74 R CA 1.940 58.058 56.100 0.030 0.000 0.963 74 R CB 0.210 30.398 30.300 -0.187 0.000 0.858 74 R HN 0.165 nan 8.270 nan 0.000 0.435 75 D N -0.915 119.473 120.400 -0.020 0.000 2.500 75 D HA -0.074 4.567 4.640 0.002 0.000 0.217 75 D C 1.034 177.030 176.300 -0.507 0.000 1.159 75 D CA 0.161 53.971 54.000 -0.316 0.000 0.828 75 D CB 0.083 40.772 40.800 -0.184 0.000 1.039 75 D HN 0.383 nan 8.370 nan 0.000 0.512 76 E N 1.312 121.374 120.200 -0.229 0.000 2.130 76 E HA -0.260 4.091 4.350 0.002 0.000 0.196 76 E C 1.753 178.276 176.600 -0.128 0.000 0.998 76 E CA 1.473 57.777 56.400 -0.159 0.000 0.806 76 E CB -1.442 28.247 29.700 -0.018 0.000 0.738 76 E HN 0.454 nan 8.360 nan 0.000 0.459 77 F N 0.867 120.821 119.950 0.006 0.000 2.250 77 F HA -0.110 4.418 4.527 0.001 0.000 0.301 77 F C 2.299 178.092 175.800 -0.012 0.000 1.077 77 F CA 1.009 59.021 58.000 0.021 0.000 1.348 77 F CB -1.071 37.957 39.000 0.046 0.000 1.040 77 F HN 0.113 nan 8.300 nan 0.000 0.509 78 S N 0.109 115.435 115.700 -0.623 0.000 2.351 78 S HA -0.288 4.183 4.470 0.002 0.000 0.220 78 S C 2.056 176.428 174.600 -0.380 0.000 1.035 78 S CA 1.467 59.258 58.200 -0.682 0.000 1.031 78 S CB -1.012 61.677 63.200 -0.852 0.000 0.928 78 S HN 0.633 nan 8.310 nan 0.000 0.433 79 Y N 1.297 121.409 120.300 -0.312 0.000 2.200 79 Y HA -0.060 4.491 4.550 0.001 0.000 0.290 79 Y C 2.509 178.391 175.900 -0.029 0.000 1.137 79 Y CA 2.009 60.079 58.100 -0.049 0.000 1.163 79 Y CB -0.482 37.991 38.460 0.020 0.000 0.988 79 Y HN 0.282 nan 8.280 nan 0.000 0.518 80 Q N 0.734 120.589 119.800 0.092 0.000 2.050 80 Q HA -0.167 4.174 4.340 0.002 0.000 0.202 80 Q C 2.092 178.037 176.000 -0.091 0.000 0.980 80 Q CA 2.244 58.059 55.803 0.020 0.000 0.840 80 Q CB -0.184 28.608 28.738 0.090 0.000 0.898 80 Q HN 0.621 nan 8.270 nan 0.000 0.424 81 E N -0.962 119.221 120.200 -0.029 0.000 2.106 81 E HA -0.132 4.219 4.350 0.002 0.000 0.192 81 E C 1.816 178.316 176.600 -0.167 0.000 0.984 81 E CA 0.904 57.287 56.400 -0.027 0.000 0.806 81 E CB -0.017 29.786 29.700 0.171 0.000 0.750 81 E HN 0.299 nan 8.360 nan 0.000 0.458 82 M N 0.438 119.909 119.600 -0.214 0.000 2.099 82 M HA -0.085 4.396 4.480 0.002 0.000 0.262 82 M C 2.522 178.356 176.300 -0.776 0.000 1.067 82 M CA 1.118 56.185 55.300 -0.389 0.000 1.124 82 M CB -0.738 31.629 32.600 -0.389 0.000 1.353 82 M HN 0.156 nan 8.290 nan 0.000 0.410 83 I N 0.319 120.314 120.570 -0.958 0.000 2.423 83 I HA -0.264 3.907 4.170 0.002 0.000 0.254 83 I C 2.286 178.090 176.117 -0.522 0.000 1.151 83 I CA 1.198 61.943 61.300 -0.925 0.000 1.421 83 I CB -0.048 37.483 38.000 -0.781 0.000 1.079 83 I HN 0.202 nan 8.210 nan 0.000 0.431 84 A N 0.334 122.910 122.820 -0.406 0.000 1.855 84 A HA -0.128 4.193 4.320 0.002 0.000 0.213 84 A C 2.048 179.425 177.584 -0.346 0.000 1.195 84 A CA 1.395 53.242 52.037 -0.316 0.000 0.610 84 A CB -0.552 18.308 19.000 -0.234 0.000 0.837 84 A HN 0.442 nan 8.150 nan 0.000 0.444 85 N N -0.110 118.340 118.700 -0.418 0.000 2.333 85 N HA 0.044 4.785 4.740 0.002 0.000 0.178 85 N C 1.752 177.096 175.510 -0.275 0.000 1.018 85 N CA 0.647 53.396 53.050 -0.502 0.000 0.882 85 N CB -0.199 37.570 38.487 -1.196 0.000 0.984 85 N HN 0.404 nan 8.380 nan 0.000 0.434 86 L N 1.721 122.795 121.223 -0.249 0.000 1.990 86 L HA -0.166 4.175 4.340 0.002 0.000 0.213 86 L C -0.454 176.468 176.870 0.086 0.000 1.072 86 L CA 1.785 56.567 54.840 -0.097 0.000 0.755 86 L CB -1.662 40.198 42.059 -0.332 0.000 0.889 86 L HN 0.166 nan 8.230 nan 0.000 0.432 87 P HA -0.144 nan 4.420 nan 0.000 0.215 87 P C 1.989 179.341 177.300 0.087 0.000 1.157 87 P CA 1.450 64.602 63.100 0.086 0.000 0.856 87 P CB 0.041 31.721 31.700 -0.033 0.000 0.786 88 L N -0.408 120.776 121.223 -0.064 0.000 2.042 88 L HA -0.157 4.184 4.340 0.002 0.000 0.210 88 L C 2.567 179.473 176.870 0.060 0.000 1.076 88 L CA 1.578 56.344 54.840 -0.124 0.000 0.749 88 L CB -1.146 40.600 42.059 -0.521 0.000 0.893 88 L HN 0.029 nan 8.230 nan 0.000 0.432 89 C N -1.085 118.300 119.300 0.142 0.000 2.576 89 C HA 0.018 4.479 4.460 0.002 0.000 0.267 89 C C 2.397 177.510 174.990 0.206 0.000 1.364 89 C CA 0.295 59.443 59.018 0.218 0.000 1.723 89 C CB -0.872 27.051 27.740 0.305 0.000 1.778 89 C HN 0.394 nan 8.230 nan 0.000 0.572 90 S N -1.305 114.546 115.700 0.251 0.000 2.557 90 S HA 0.087 4.558 4.470 0.002 0.000 0.223 90 S C 0.202 174.853 174.600 0.085 0.000 0.969 90 S CA 0.040 58.353 58.200 0.189 0.000 0.927 90 S CB -0.250 63.181 63.200 0.384 0.000 0.806 90 S HN 0.710 nan 8.310 nan 0.000 0.489 91 H N 2.095 121.186 119.070 0.035 0.000 2.489 91 H HA 0.282 4.839 4.556 0.002 0.000 0.343 91 H C -2.444 172.890 175.328 0.010 0.000 1.086 91 H CA -1.851 54.202 56.048 0.007 0.000 1.198 91 H CB 2.380 32.151 29.762 0.016 0.000 1.490 91 H HN -0.083 nan 8.280 nan 0.000 0.504 92 P HA -0.039 nan 4.420 nan 0.000 0.229 92 P C 0.011 177.399 177.300 0.147 0.000 1.160 92 P CA 0.761 63.880 63.100 0.032 0.000 0.777 92 P CB 0.647 32.313 31.700 -0.057 0.000 0.814 93 N N -0.645 118.272 118.700 0.362 0.000 2.785 93 N HA 0.166 4.907 4.740 0.002 0.000 0.224 93 N C -3.046 172.574 175.510 0.183 0.000 1.448 93 N CA -1.593 51.604 53.050 0.246 0.000 0.748 93 N CB 0.479 39.053 38.487 0.144 0.000 1.385 93 N HN -0.134 nan 8.380 nan 0.000 0.538 94 P HA 0.245 nan 4.420 nan 0.000 0.280 94 P C 0.106 177.324 177.300 -0.136 0.000 1.300 94 P CA -0.072 62.823 63.100 -0.341 0.000 0.785 94 P CB 1.770 33.269 31.700 -0.335 0.000 0.874 95 R N 2.571 123.005 120.500 -0.109 0.000 2.142 95 R HA 0.085 4.426 4.340 0.002 0.000 0.204 95 R C -0.029 176.264 176.300 -0.012 0.000 1.059 95 R CA 0.541 56.622 56.100 -0.033 0.000 1.055 95 R CB 0.717 31.012 30.300 -0.009 0.000 0.976 95 R HN 0.147 nan 8.270 nan 0.000 0.483 96 K N 0.941 121.341 120.400 0.001 0.000 2.358 96 K HA 0.459 4.780 4.320 0.002 0.000 0.260 96 K C -1.005 175.708 176.600 0.189 0.000 0.956 96 K CA -0.605 55.744 56.287 0.103 0.000 0.834 96 K CB 2.177 34.727 32.500 0.082 0.000 1.102 96 K HN -0.009 nan 8.250 nan 0.000 0.431 97 V N 2.902 122.914 119.914 0.163 0.000 2.604 97 V HA 0.536 4.657 4.120 0.002 0.000 0.305 97 V C -0.772 175.250 176.094 -0.119 0.000 1.043 97 V CA -1.036 61.275 62.300 0.017 0.000 0.888 97 V CB 1.770 33.547 31.823 -0.077 0.000 0.995 97 V HN 0.717 nan 8.190 nan 0.000 0.429 98 L N 5.798 126.749 121.223 -0.454 0.000 2.322 98 L HA 0.688 5.029 4.340 0.002 0.000 0.281 98 L C -0.728 175.936 176.870 -0.344 0.000 1.014 98 L CA 0.121 54.557 54.840 -0.672 0.000 0.815 98 L CB 1.278 42.530 42.059 -1.346 0.000 1.247 98 L HN 0.557 nan 8.230 nan 0.000 0.421 99 I N 6.012 126.437 120.570 -0.242 0.000 2.378 99 I HA 0.389 4.560 4.170 0.002 0.000 0.291 99 I C -0.666 175.368 176.117 -0.137 0.000 0.992 99 I CA -0.544 60.659 61.300 -0.162 0.000 1.154 99 I CB 1.575 39.498 38.000 -0.129 0.000 1.315 99 I HN 0.381 nan 8.210 nan 0.000 0.448 100 I N 5.599 126.116 120.570 -0.087 0.000 2.321 100 I HA 0.577 4.748 4.170 0.002 0.000 0.291 100 I C 0.871 176.971 176.117 -0.029 0.000 0.998 100 I CA 0.163 61.436 61.300 -0.045 0.000 1.227 100 I CB 0.284 38.306 38.000 0.037 0.000 1.368 100 I HN 0.903 nan 8.210 nan 0.000 0.466 101 G N 5.007 113.788 108.800 -0.032 0.000 2.496 101 G HA2 0.066 4.027 3.960 0.002 0.000 0.243 101 G HA3 0.066 4.027 3.960 0.002 0.000 0.243 101 G C 0.558 175.465 174.900 0.012 0.000 1.176 101 G CA 0.141 45.238 45.100 -0.005 0.000 0.940 101 G HN 1.634 nan 8.290 nan 0.000 0.573 102 G N -0.695 108.131 108.800 0.042 0.000 2.221 102 G HA2 0.150 4.111 3.960 0.002 0.000 0.265 102 G HA3 0.150 4.111 3.960 0.002 0.000 0.265 102 G C 2.067 177.005 174.900 0.062 0.000 1.041 102 G CA 1.210 46.337 45.100 0.046 0.000 0.807 102 G HN 2.401 nan 8.290 nan 0.000 0.502 103 G N 0.853 109.709 108.800 0.093 0.000 2.475 103 G HA2 -0.154 3.807 3.960 0.002 0.000 0.220 103 G HA3 -0.154 3.807 3.960 0.002 0.000 0.220 103 G C 1.287 176.318 174.900 0.218 0.000 1.125 103 G CA 1.664 46.857 45.100 0.155 0.000 0.755 103 G HN 0.914 nan 8.290 nan 0.000 0.565 104 D N -1.282 119.201 120.400 0.139 0.000 2.310 104 D HA 0.227 4.868 4.640 0.002 0.000 0.212 104 D C 1.900 178.282 176.300 0.136 0.000 0.965 104 D CA 1.178 55.261 54.000 0.139 0.000 0.879 104 D CB -0.326 40.524 40.800 0.084 0.000 0.921 104 D HN 0.523 nan 8.370 nan 0.000 0.510 105 G N -0.677 108.117 108.800 -0.011 0.000 2.195 105 G HA2 -0.289 3.672 3.960 0.002 0.000 0.246 105 G HA3 -0.289 3.672 3.960 0.002 0.000 0.246 105 G C 1.258 176.048 174.900 -0.184 0.000 0.984 105 G CA 0.321 45.220 45.100 -0.335 0.000 0.633 105 G HN 0.648 nan 8.290 nan 0.000 0.525 106 G N 0.131 108.900 108.800 -0.050 0.000 2.440 106 G HA2 0.010 3.971 3.960 0.002 0.000 0.218 106 G HA3 0.010 3.971 3.960 0.002 0.000 0.218 106 G C 1.834 176.718 174.900 -0.027 0.000 1.154 106 G CA 2.217 47.312 45.100 -0.009 0.000 0.767 106 G HN 1.296 nan 8.290 nan 0.000 0.552 107 V N 0.387 120.282 119.914 -0.032 0.000 2.295 107 V HA -0.098 4.023 4.120 0.002 0.000 0.246 107 V C 2.681 178.713 176.094 -0.104 0.000 1.049 107 V CA 2.060 64.322 62.300 -0.064 0.000 1.024 107 V CB -0.278 31.510 31.823 -0.057 0.000 0.648 107 V HN 0.284 nan 8.190 nan 0.000 0.447 108 L N 1.014 122.150 121.223 -0.144 0.000 2.013 108 L HA -0.224 4.117 4.340 0.002 0.000 0.212 108 L C 2.671 179.467 176.870 -0.123 0.000 1.073 108 L CA 2.765 57.505 54.840 -0.167 0.000 0.753 108 L CB -1.159 40.730 42.059 -0.284 0.000 0.890 108 L HN 0.425 nan 8.230 nan 0.000 0.432 109 R N -0.836 119.597 120.500 -0.113 0.000 2.091 109 R HA -0.180 4.161 4.340 0.002 0.000 0.238 109 R C 1.965 178.245 176.300 -0.033 0.000 1.136 109 R CA 1.701 57.763 56.100 -0.064 0.000 0.959 109 R CB -0.138 30.135 30.300 -0.045 0.000 0.856 109 R HN 0.444 nan 8.270 nan 0.000 0.437 110 E N 0.069 120.248 120.200 -0.035 0.000 2.112 110 E HA -0.086 4.265 4.350 0.002 0.000 0.190 110 E C 2.126 178.725 176.600 -0.001 0.000 0.979 110 E CA 0.826 57.217 56.400 -0.015 0.000 0.814 110 E CB -0.181 29.497 29.700 -0.036 0.000 0.762 110 E HN 0.192 nan 8.360 nan 0.000 0.460 111 V N 1.832 121.710 119.914 -0.059 0.000 2.343 111 V HA -0.193 3.928 4.120 0.002 0.000 0.247 111 V C 2.593 178.679 176.094 -0.014 0.000 1.051 111 V CA 1.771 64.014 62.300 -0.095 0.000 1.036 111 V CB -0.592 31.151 31.823 -0.134 0.000 0.654 111 V HN 0.219 nan 8.190 nan 0.000 0.451 112 V N -2.116 117.795 119.914 -0.007 0.000 3.305 112 V HA -0.070 4.051 4.120 0.002 0.000 0.269 112 V C 2.002 178.124 176.094 0.046 0.000 1.157 112 V CA 1.294 63.601 62.300 0.012 0.000 1.157 112 V CB -1.045 30.770 31.823 -0.012 0.000 0.772 112 V HN 0.501 nan 8.190 nan 0.000 0.498 113 K N -0.490 119.956 120.400 0.075 0.000 2.283 113 K HA 0.026 4.347 4.320 0.002 0.000 0.202 113 K C 0.546 177.168 176.600 0.036 0.000 1.048 113 K CA 0.485 56.799 56.287 0.046 0.000 0.948 113 K CB -0.212 32.302 32.500 0.023 0.000 0.742 113 K HN 0.657 nan 8.250 nan 0.000 0.458 114 H N 1.561 120.611 119.070 -0.034 0.000 2.742 114 H HA 0.032 4.589 4.556 0.002 0.000 0.302 114 H C -1.669 173.648 175.328 -0.017 0.000 1.069 114 H CA -1.720 54.312 56.048 -0.025 0.000 1.446 114 H CB 1.111 30.854 29.762 -0.032 0.000 1.462 114 H HN 0.003 nan 8.280 nan 0.000 0.499 115 P HA -0.194 nan 4.420 nan 0.000 0.218 115 P C 1.612 178.943 177.300 0.050 0.000 1.148 115 P CA 1.238 64.360 63.100 0.038 0.000 0.822 115 P CB 0.212 31.919 31.700 0.012 0.000 0.784 116 S N -0.845 114.899 115.700 0.074 0.000 2.399 116 S HA -0.063 4.408 4.470 0.002 0.000 0.231 116 S C 1.073 175.695 174.600 0.037 0.000 1.022 116 S CA 0.503 58.738 58.200 0.058 0.000 0.983 116 S CB -1.530 61.716 63.200 0.075 0.000 0.803 116 S HN -0.049 nan 8.310 nan 0.000 0.480 117 V N 2.698 122.638 119.914 0.043 0.000 2.479 117 V HA 0.195 4.316 4.120 0.002 0.000 0.281 117 V C 0.937 177.042 176.094 0.018 0.000 1.031 117 V CA 0.161 62.468 62.300 0.012 0.000 1.038 117 V CB 0.685 32.505 31.823 -0.006 0.000 0.981 117 V HN 0.484 nan 8.190 nan 0.000 0.478 118 E N 2.275 122.484 120.200 0.015 0.000 2.372 118 E HA 0.141 4.492 4.350 0.002 0.000 0.201 118 E C 0.539 177.154 176.600 0.025 0.000 0.938 118 E CA 0.185 56.596 56.400 0.019 0.000 0.944 118 E CB 0.955 30.665 29.700 0.017 0.000 0.937 118 E HN 0.574 nan 8.360 nan 0.000 0.495 119 S N 0.764 116.484 115.700 0.034 0.000 2.677 119 S HA 0.406 4.877 4.470 0.002 0.000 0.283 119 S C -1.278 173.365 174.600 0.071 0.000 1.159 119 S CA -0.644 57.591 58.200 0.057 0.000 1.001 119 S CB 1.354 64.599 63.200 0.075 0.000 1.032 119 S HN -0.068 nan 8.310 nan 0.000 0.487 120 V N 5.174 125.121 119.914 0.054 0.000 2.444 120 V HA 0.539 4.660 4.120 0.002 0.000 0.294 120 V C -0.347 175.778 176.094 0.052 0.000 1.022 120 V CA -0.753 61.565 62.300 0.031 0.000 0.850 120 V CB 1.593 33.400 31.823 -0.028 0.000 0.992 120 V HN 0.711 nan 8.190 nan 0.000 0.426 121 V N 4.707 124.666 119.914 0.075 0.000 2.427 121 V HA 0.453 4.574 4.120 0.002 0.000 0.286 121 V C -0.062 175.999 176.094 -0.055 0.000 1.034 121 V CA -0.367 61.984 62.300 0.086 0.000 0.893 121 V CB 1.523 33.505 31.823 0.265 0.000 0.982 121 V HN 0.963 nan 8.190 nan 0.000 0.452 122 Q N 3.071 122.839 119.800 -0.055 0.000 2.331 122 Q HA 0.487 4.828 4.340 0.002 0.000 0.267 122 Q C -1.227 174.683 176.000 -0.150 0.000 1.006 122 Q CA -0.443 55.298 55.803 -0.102 0.000 0.818 122 Q CB 1.791 30.494 28.738 -0.058 0.000 1.276 122 Q HN 0.835 nan 8.270 nan 0.000 0.450 123 C N 4.464 123.628 119.300 -0.227 0.000 2.291 123 C HA 0.534 4.995 4.460 0.002 0.000 0.322 123 C C -0.803 174.105 174.990 -0.137 0.000 1.205 123 C CA -0.351 58.498 59.018 -0.282 0.000 1.495 123 C CB 0.187 27.593 27.740 -0.557 0.000 2.127 123 C HN 0.887 nan 8.230 nan 0.000 0.452 124 E N 4.090 124.237 120.200 -0.087 0.000 2.158 124 E HA 0.340 4.691 4.350 0.002 0.000 0.271 124 E C 0.342 176.877 176.600 -0.109 0.000 0.911 124 E CA -0.485 55.878 56.400 -0.062 0.000 0.767 124 E CB 1.047 30.749 29.700 0.003 0.000 1.120 124 E HN 0.703 nan 8.360 nan 0.000 0.405 125 I N 2.347 122.816 120.570 -0.169 0.000 2.394 125 I HA -0.044 4.127 4.170 0.002 0.000 0.251 125 I C 0.034 175.897 176.117 -0.424 0.000 1.136 125 I CA 0.967 62.062 61.300 -0.343 0.000 1.425 125 I CB 0.494 38.218 38.000 -0.460 0.000 1.079 125 I HN 0.448 nan 8.210 nan 0.000 0.425 126 D N 0.398 120.666 120.400 -0.220 0.000 2.446 126 D HA 0.044 4.684 4.640 0.002 0.000 0.251 126 D C 0.906 177.205 176.300 -0.002 0.000 1.137 126 D CA -0.281 53.677 54.000 -0.070 0.000 0.890 126 D CB 0.942 41.748 40.800 0.010 0.000 1.071 126 D HN 0.387 nan 8.370 nan 0.000 0.528 127 E N 1.759 121.968 120.200 0.015 0.000 2.265 127 E HA -0.202 4.149 4.350 0.002 0.000 0.196 127 E C 0.241 176.829 176.600 -0.020 0.000 0.996 127 E CA 0.780 57.170 56.400 -0.016 0.000 0.832 127 E CB 0.192 29.889 29.700 -0.005 0.000 0.756 127 E HN 0.257 nan 8.360 nan 0.000 0.491 128 D N 1.064 121.480 120.400 0.028 0.000 2.183 128 D HA -0.078 4.563 4.640 0.002 0.000 0.203 128 D C 2.106 178.401 176.300 -0.008 0.000 0.969 128 D CA 0.745 54.758 54.000 0.021 0.000 0.842 128 D CB 0.013 40.861 40.800 0.079 0.000 0.957 128 D HN 0.119 nan 8.370 nan 0.000 0.484 129 V N 1.162 121.083 119.914 0.012 0.000 2.358 129 V HA -0.194 3.927 4.120 0.002 0.000 0.246 129 V C 2.484 178.566 176.094 -0.019 0.000 1.047 129 V CA 0.975 63.282 62.300 0.011 0.000 1.035 129 V CB -0.330 31.516 31.823 0.037 0.000 0.658 129 V HN 0.187 nan 8.190 nan 0.000 0.452 130 I N -0.147 120.384 120.570 -0.066 0.000 2.163 130 I HA -0.361 3.810 4.170 0.002 0.000 0.243 130 I C 2.658 178.644 176.117 -0.217 0.000 1.085 130 I CA 2.123 63.302 61.300 -0.202 0.000 1.347 130 I CB -0.429 37.365 38.000 -0.343 0.000 1.044 130 I HN 0.387 nan 8.210 nan 0.000 0.408 131 Q N 0.760 120.463 119.800 -0.162 0.000 2.050 131 Q HA -0.201 4.140 4.340 0.002 0.000 0.202 131 Q C 2.373 178.279 176.000 -0.156 0.000 0.980 131 Q CA 2.724 58.435 55.803 -0.153 0.000 0.840 131 Q CB -0.035 28.637 28.738 -0.111 0.000 0.898 131 Q HN 0.554 nan 8.270 nan 0.000 0.424 132 V N -1.983 117.853 119.914 -0.130 0.000 2.515 132 V HA -0.130 3.991 4.120 0.002 0.000 0.250 132 V C 1.969 178.063 176.094 0.001 0.000 1.058 132 V CA 1.891 64.139 62.300 -0.085 0.000 1.064 132 V CB -0.550 31.195 31.823 -0.130 0.000 0.675 132 V HN 0.221 nan 8.190 nan 0.000 0.461 133 S N 0.550 116.247 115.700 -0.004 0.000 2.355 133 S HA -0.139 4.332 4.470 0.002 0.000 0.222 133 S C 1.931 176.534 174.600 0.005 0.000 1.031 133 S CA 1.950 60.176 58.200 0.043 0.000 0.993 133 S CB -0.411 62.846 63.200 0.095 0.000 0.859 133 S HN 0.690 nan 8.310 nan 0.000 0.453 134 K N 1.094 121.462 120.400 -0.053 0.000 2.113 134 K HA -0.151 4.170 4.320 0.002 0.000 0.208 134 K C 2.219 178.732 176.600 -0.146 0.000 1.047 134 K CA 1.289 57.531 56.287 -0.075 0.000 0.928 134 K CB -0.117 32.309 32.500 -0.124 0.000 0.716 134 K HN 0.250 nan 8.250 nan 0.000 0.446 135 K N -0.252 119.979 120.400 -0.282 0.000 2.098 135 K HA -0.032 4.289 4.320 0.002 0.000 0.203 135 K C 1.161 177.436 176.600 -0.542 0.000 1.051 135 K CA 1.026 56.991 56.287 -0.538 0.000 0.957 135 K CB 0.223 32.166 32.500 -0.929 0.000 0.738 135 K HN -0.004 nan 8.250 nan 0.000 0.447 136 F N -0.169 119.763 119.950 -0.030 0.000 2.724 136 F HA 0.274 4.802 4.527 0.002 0.000 0.306 136 F C 0.377 176.162 175.800 -0.026 0.000 1.100 136 F CA -0.176 57.808 58.000 -0.027 0.000 1.255 136 F CB 0.685 39.663 39.000 -0.037 0.000 1.072 136 F HN -0.167 nan 8.300 nan 0.000 0.589 137 L N 2.318 123.610 121.223 0.115 0.000 2.892 137 L HA 0.275 4.616 4.340 0.002 0.000 0.251 137 L C -1.572 175.330 176.870 0.053 0.000 1.339 137 L CA -1.082 53.804 54.840 0.077 0.000 0.900 137 L CB 0.461 42.564 42.059 0.073 0.000 1.246 137 L HN -0.194 nan 8.230 nan 0.000 0.524 138 P HA -0.129 nan 4.420 nan 0.000 0.218 138 P C 1.552 178.870 177.300 0.031 0.000 1.149 138 P CA 1.221 64.335 63.100 0.023 0.000 0.817 138 P CB 0.308 32.012 31.700 0.006 0.000 0.785 139 G N -0.687 108.133 108.800 0.033 0.000 2.509 139 G HA2 -0.139 3.822 3.960 0.002 0.000 0.218 139 G HA3 -0.139 3.822 3.960 0.002 0.000 0.218 139 G C 1.438 176.359 174.900 0.035 0.000 1.124 139 G CA 0.515 45.634 45.100 0.031 0.000 0.776 139 G HN 0.241 nan 8.290 nan 0.000 0.547 140 M N 0.092 119.717 119.600 0.042 0.000 2.557 140 M HA 0.270 4.751 4.480 0.002 0.000 0.262 140 M C 2.752 179.071 176.300 0.031 0.000 1.168 140 M CA 0.871 56.193 55.300 0.037 0.000 1.194 140 M CB 0.254 32.884 32.600 0.050 0.000 1.311 140 M HN 0.146 nan 8.290 nan 0.000 0.489 141 A N 0.440 123.309 122.820 0.082 0.000 2.209 141 A HA -0.014 4.307 4.320 0.002 0.000 0.212 141 A C 2.013 179.687 177.584 0.150 0.000 1.158 141 A CA 0.555 52.705 52.037 0.187 0.000 0.742 141 A CB -0.962 18.177 19.000 0.232 0.000 0.790 141 A HN 0.457 nan 8.150 nan 0.000 0.472 142 I N 0.144 120.750 120.570 0.061 0.000 2.315 142 I HA -0.231 3.940 4.170 0.002 0.000 0.251 142 I C 2.310 178.430 176.117 0.004 0.000 1.125 142 I CA 1.520 62.841 61.300 0.035 0.000 1.392 142 I CB -0.253 37.756 38.000 0.015 0.000 1.065 142 I HN 0.307 nan 8.210 nan 0.000 0.424 143 G N -0.279 108.485 108.800 -0.060 0.000 2.503 143 G HA2 -0.346 3.615 3.960 0.002 0.000 0.221 143 G HA3 -0.346 3.615 3.960 0.002 0.000 0.221 143 G C 1.376 176.164 174.900 -0.186 0.000 1.131 143 G CA 1.276 46.279 45.100 -0.162 0.000 0.756 143 G HN 0.482 nan 8.290 nan 0.000 0.572 144 Y N 1.268 121.557 120.300 -0.018 0.000 2.497 144 Y HA 0.034 4.585 4.550 0.002 0.000 0.292 144 Y C 2.717 178.603 175.900 -0.023 0.000 1.137 144 Y CA 1.067 59.152 58.100 -0.025 0.000 1.285 144 Y CB 0.169 38.611 38.460 -0.030 0.000 0.991 144 Y HN 0.129 nan 8.280 nan 0.000 0.556 145 S N -1.233 114.526 115.700 0.098 0.000 2.634 145 S HA 0.023 4.494 4.470 0.002 0.000 0.221 145 S C 0.746 175.361 174.600 0.025 0.000 0.952 145 S CA -0.147 58.087 58.200 0.055 0.000 0.930 145 S CB -0.119 63.105 63.200 0.039 0.000 0.780 145 S HN 0.217 nan 8.310 nan 0.000 0.498 146 S N 2.207 117.914 115.700 0.011 0.000 2.549 146 S HA 0.125 4.596 4.470 0.002 0.000 0.279 146 S C 1.391 175.996 174.600 0.007 0.000 1.321 146 S CA -0.352 57.848 58.200 -0.000 0.000 1.054 146 S CB 0.622 63.811 63.200 -0.020 0.000 0.899 146 S HN 0.463 nan 8.310 nan 0.000 0.497 147 S N 4.197 119.901 115.700 0.006 0.000 2.507 147 S HA 0.024 4.495 4.470 0.002 0.000 0.235 147 S C 1.135 175.741 174.600 0.010 0.000 0.988 147 S CA 0.430 58.635 58.200 0.009 0.000 0.944 147 S CB -0.253 62.952 63.200 0.007 0.000 0.762 147 S HN 0.804 nan 8.310 nan 0.000 0.526 148 K N 0.277 120.681 120.400 0.007 0.000 2.426 148 K HA 0.259 4.580 4.320 0.002 0.000 0.193 148 K C 0.119 176.728 176.600 0.014 0.000 1.028 148 K CA -0.139 56.154 56.287 0.011 0.000 1.047 148 K CB -0.105 32.399 32.500 0.006 0.000 0.821 148 K HN 0.351 nan 8.250 nan 0.000 0.513 149 L N 1.198 122.427 121.223 0.010 0.000 2.326 149 L HA 0.177 4.518 4.340 0.002 0.000 0.278 149 L C -0.763 176.120 176.870 0.021 0.000 1.092 149 L CA 0.493 55.339 54.840 0.011 0.000 0.810 149 L CB 1.497 43.559 42.059 0.005 0.000 1.153 149 L HN -0.163 nan 8.230 nan 0.000 0.439 150 T N 6.512 121.085 114.554 0.031 0.000 2.791 150 T HA 0.462 4.813 4.350 0.002 0.000 0.288 150 T C -0.833 173.853 174.700 -0.024 0.000 0.999 150 T CA -0.245 61.862 62.100 0.012 0.000 0.952 150 T CB 0.906 69.823 68.868 0.083 0.000 0.938 150 T HN 0.520 nan 8.240 nan 0.000 0.444 151 L N 4.733 125.894 121.223 -0.103 0.000 2.295 151 L HA 0.480 4.821 4.340 0.002 0.000 0.285 151 L C -0.673 176.023 176.870 -0.290 0.000 1.035 151 L CA -0.195 54.584 54.840 -0.100 0.000 0.806 151 L CB 0.435 42.485 42.059 -0.016 0.000 1.214 151 L HN 0.617 nan 8.230 nan 0.000 0.426 152 H N 4.360 123.358 119.070 -0.119 0.000 2.529 152 H HA 0.441 4.998 4.556 0.002 0.000 0.348 152 H C -1.052 174.190 175.328 -0.142 0.000 1.079 152 H CA -0.668 55.288 56.048 -0.153 0.000 1.198 152 H CB 2.162 31.719 29.762 -0.342 0.000 1.521 152 H HN 0.363 nan 8.280 nan 0.000 0.514 153 V N 3.200 123.129 119.914 0.025 0.000 2.348 153 V HA 0.584 4.705 4.120 0.002 0.000 0.270 153 V C 0.656 176.759 176.094 0.015 0.000 1.037 153 V CA -0.115 62.183 62.300 -0.003 0.000 0.872 153 V CB 0.876 32.699 31.823 -0.001 0.000 1.002 153 V HN 1.012 nan 8.190 nan 0.000 0.464 154 G N 3.439 112.219 108.800 -0.033 0.000 2.356 154 G HA2 0.354 4.315 3.960 0.002 0.000 0.294 154 G HA3 0.354 4.315 3.960 0.002 0.000 0.294 154 G C -1.773 173.106 174.900 -0.035 0.000 1.423 154 G CA -0.827 44.271 45.100 -0.004 0.000 0.806 154 G HN 0.542 nan 8.290 nan 0.000 0.527 155 D N -0.146 120.270 120.400 0.026 0.000 2.371 155 D HA 0.432 5.073 4.640 0.002 0.000 0.256 155 D C 1.602 177.987 176.300 0.142 0.000 1.193 155 D CA 0.908 54.942 54.000 0.057 0.000 0.881 155 D CB 1.132 42.000 40.800 0.112 0.000 1.143 155 D HN 0.578 nan 8.370 nan 0.000 0.473 156 G N 3.309 112.180 108.800 0.119 0.000 2.422 156 G HA2 -0.297 3.664 3.960 0.002 0.000 0.218 156 G HA3 -0.297 3.664 3.960 0.002 0.000 0.218 156 G C 1.300 176.400 174.900 0.332 0.000 1.146 156 G CA 0.226 45.441 45.100 0.191 0.000 0.769 156 G HN 0.607 nan 8.290 nan 0.000 0.547 157 F N 1.410 121.466 119.950 0.177 0.000 2.126 157 F HA -0.070 4.458 4.527 0.002 0.000 0.299 157 F C 2.654 178.569 175.800 0.192 0.000 1.096 157 F CA 1.835 59.983 58.000 0.246 0.000 1.255 157 F CB 0.232 39.302 39.000 0.116 0.000 0.997 157 F HN 0.073 nan 8.300 nan 0.000 0.479 158 E N -0.259 120.148 120.200 0.346 0.000 2.076 158 E HA -0.194 4.157 4.350 0.002 0.000 0.190 158 E C 2.076 178.756 176.600 0.134 0.000 0.979 158 E CA 1.000 57.530 56.400 0.217 0.000 0.807 158 E CB -0.942 28.894 29.700 0.227 0.000 0.761 158 E HN 0.520 nan 8.360 nan 0.000 0.454 159 F N 1.028 120.996 119.950 0.031 0.000 2.269 159 F HA -0.191 4.337 4.527 0.002 0.000 0.301 159 F C 2.292 178.075 175.800 -0.030 0.000 1.082 159 F CA 1.024 59.014 58.000 -0.018 0.000 1.360 159 F CB -0.024 38.956 39.000 -0.034 0.000 1.041 159 F HN -0.024 nan 8.300 nan 0.000 0.512 160 M N 0.944 120.561 119.600 0.027 0.000 2.159 160 M HA -0.192 4.289 4.480 0.002 0.000 0.263 160 M C 1.939 178.127 176.300 -0.186 0.000 1.063 160 M CA 1.800 57.045 55.300 -0.091 0.000 1.110 160 M CB -0.502 32.025 32.600 -0.123 0.000 1.374 160 M HN 0.022 nan 8.290 nan 0.000 0.411 161 K N -0.670 119.620 120.400 -0.184 0.000 2.147 161 K HA -0.151 4.170 4.320 0.002 0.000 0.205 161 K C 1.675 178.173 176.600 -0.170 0.000 1.049 161 K CA 1.018 57.208 56.287 -0.161 0.000 0.936 161 K CB -0.221 32.211 32.500 -0.115 0.000 0.722 161 K HN 0.403 nan 8.250 nan 0.000 0.446 162 Q N 0.614 120.266 119.800 -0.248 0.000 2.444 162 Q HA 0.047 4.388 4.340 0.002 0.000 0.206 162 Q C -0.419 175.405 176.000 -0.294 0.000 0.948 162 Q CA 0.592 56.234 55.803 -0.268 0.000 0.946 162 Q CB -0.047 28.492 28.738 -0.332 0.000 1.027 162 Q HN 0.338 nan 8.270 nan 0.000 0.513 163 N N 2.102 120.629 118.700 -0.287 0.000 2.372 163 N HA 0.209 4.950 4.740 0.002 0.000 0.285 163 N C -0.948 174.490 175.510 -0.120 0.000 1.008 163 N CA -0.516 52.415 53.050 -0.199 0.000 0.880 163 N CB 1.204 39.638 38.487 -0.090 0.000 1.239 163 N HN -0.100 nan 8.380 nan 0.000 0.484 164 Q N 1.011 120.738 119.800 -0.122 0.000 2.305 164 Q HA 0.327 4.668 4.340 0.002 0.000 0.271 164 Q C -1.054 174.886 176.000 -0.099 0.000 1.046 164 Q CA -0.627 55.123 55.803 -0.087 0.000 0.798 164 Q CB 1.864 30.554 28.738 -0.079 0.000 1.286 164 Q HN 0.621 nan 8.270 nan 0.000 0.435 165 D N 1.343 121.703 120.400 -0.066 0.000 2.723 165 D HA -0.226 4.415 4.640 0.002 0.000 0.236 165 D C 0.014 176.228 176.300 -0.143 0.000 1.138 165 D CA 1.373 55.332 54.000 -0.068 0.000 0.676 165 D CB -0.815 39.950 40.800 -0.059 0.000 1.069 165 D HN 0.747 nan 8.370 nan 0.000 0.430 166 A N -0.931 121.748 122.820 -0.236 0.000 2.127 166 A HA 0.398 4.719 4.320 0.002 0.000 0.204 166 A C 0.385 177.532 177.584 -0.728 0.000 1.243 166 A CA 0.140 51.835 52.037 -0.570 0.000 0.887 166 A CB 0.481 18.944 19.000 -0.894 0.000 0.933 166 A HN 0.153 nan 8.150 nan 0.000 0.479 167 F N -0.041 119.901 119.950 -0.013 0.000 2.540 167 F HA 0.382 4.910 4.527 0.002 0.000 0.317 167 F C 0.467 176.251 175.800 -0.026 0.000 1.104 167 F CA -1.212 56.776 58.000 -0.021 0.000 0.913 167 F CB 1.538 40.528 39.000 -0.017 0.000 1.170 167 F HN -0.008 nan 8.300 nan 0.000 0.450 168 D N 1.019 121.482 120.400 0.104 0.000 2.123 168 D HA 0.007 4.648 4.640 0.002 0.000 0.200 168 D C 0.159 176.425 176.300 -0.055 0.000 0.976 168 D CA 1.568 55.534 54.000 -0.057 0.000 0.831 168 D CB 0.471 41.058 40.800 -0.356 0.000 0.974 168 D HN 0.081 nan 8.370 nan 0.000 0.469 169 V N 1.272 121.166 119.914 -0.033 0.000 2.709 169 V HA 0.369 4.490 4.120 0.002 0.000 0.308 169 V C -0.291 175.768 176.094 -0.058 0.000 1.062 169 V CA -0.687 61.588 62.300 -0.041 0.000 0.901 169 V CB 2.745 34.501 31.823 -0.111 0.000 1.003 169 V HN -0.090 nan 8.190 nan 0.000 0.425 170 I N 5.214 125.737 120.570 -0.078 0.000 2.406 170 I HA 0.531 4.702 4.170 0.002 0.000 0.290 170 I C -0.828 175.205 176.117 -0.141 0.000 0.999 170 I CA -0.408 60.798 61.300 -0.156 0.000 1.124 170 I CB 1.931 39.837 38.000 -0.156 0.000 1.289 170 I HN 0.426 nan 8.210 nan 0.000 0.441 171 I N 5.219 125.699 120.570 -0.151 0.000 2.389 171 I HA 0.259 4.430 4.170 0.002 0.000 0.288 171 I C -0.270 175.796 176.117 -0.084 0.000 0.999 171 I CA -0.222 61.004 61.300 -0.124 0.000 1.129 171 I CB 1.928 39.843 38.000 -0.141 0.000 1.288 171 I HN 0.476 nan 8.210 nan 0.000 0.444 172 T N 3.591 118.116 114.554 -0.049 0.000 2.832 172 T HA 0.129 4.480 4.350 0.002 0.000 0.313 172 T C -0.299 174.413 174.700 0.019 0.000 1.035 172 T CA -0.323 61.771 62.100 -0.011 0.000 0.950 172 T CB 0.216 69.094 68.868 0.016 0.000 0.984 172 T HN 0.403 nan 8.240 nan 0.000 0.486 173 D N 3.431 123.859 120.400 0.046 0.000 2.524 173 D HA 0.240 4.881 4.640 0.002 0.000 0.222 173 D C 0.231 176.613 176.300 0.136 0.000 1.142 173 D CA -0.416 53.678 54.000 0.156 0.000 0.973 173 D CB 0.070 40.964 40.800 0.157 0.000 1.025 173 D HN 0.468 nan 8.370 nan 0.000 0.519 174 S N 1.222 116.998 115.700 0.127 0.000 2.681 174 S HA 0.620 5.091 4.470 0.002 0.000 0.299 174 S C 0.533 175.209 174.600 0.127 0.000 1.113 174 S CA -0.783 57.475 58.200 0.097 0.000 1.013 174 S CB 1.750 64.975 63.200 0.042 0.000 1.076 174 S HN 0.192 nan 8.310 nan 0.000 0.534 175 S N 0.089 115.852 115.700 0.105 0.000 2.484 175 S HA 0.223 4.694 4.470 0.002 0.000 0.256 175 S C -0.041 174.662 174.600 0.172 0.000 1.223 175 S CA -0.419 57.825 58.200 0.074 0.000 1.002 175 S CB -0.413 62.823 63.200 0.061 0.000 1.043 175 S HN 0.798 nan 8.310 nan 0.000 0.517 176 D N 1.379 121.827 120.400 0.080 0.000 2.377 176 D HA 0.253 4.894 4.640 0.002 0.000 0.245 176 D C -2.253 173.960 176.300 -0.146 0.000 1.196 176 D CA -1.236 52.734 54.000 -0.050 0.000 0.962 176 D CB -0.134 40.665 40.800 -0.002 0.000 1.127 176 D HN 0.296 nan 8.370 nan 0.000 0.471 177 P HA 0.155 nan 4.420 nan 0.000 0.232 177 P C -0.453 176.748 177.300 -0.165 0.000 1.738 177 P CA 0.539 63.344 63.100 -0.491 0.000 0.948 177 P CB -0.027 31.187 31.700 -0.809 0.000 1.943 178 M N -0.450 119.112 119.600 -0.063 0.000 2.593 178 M HA 0.500 4.981 4.480 0.002 0.000 0.290 178 M C 0.945 177.251 176.300 0.010 0.000 1.244 178 M CA -0.319 54.959 55.300 -0.037 0.000 0.857 178 M CB 2.522 35.091 32.600 -0.051 0.000 1.738 178 M HN 0.282 nan 8.290 nan 0.000 0.461 179 G N 2.048 110.853 108.800 0.009 0.000 2.596 179 G HA2 -0.239 3.722 3.960 0.002 0.000 0.295 179 G HA3 -0.239 3.722 3.960 0.002 0.000 0.295 179 G C -1.796 173.129 174.900 0.042 0.000 1.240 179 G CA 0.176 45.295 45.100 0.032 0.000 0.985 179 G HN 0.541 nan 8.290 nan 0.000 0.555 180 P HA 0.122 nan 4.420 nan 0.000 0.223 180 P C 1.480 178.794 177.300 0.024 0.000 1.151 180 P CA 2.360 65.494 63.100 0.056 0.000 0.787 180 P CB -0.255 31.489 31.700 0.073 0.000 0.788 181 A N -0.202 122.649 122.820 0.052 0.000 2.251 181 A HA -0.016 4.305 4.320 0.002 0.000 0.209 181 A C 2.225 179.899 177.584 0.150 0.000 1.187 181 A CA 0.531 52.619 52.037 0.085 0.000 0.823 181 A CB -0.900 18.198 19.000 0.163 0.000 0.846 181 A HN 0.151 nan 8.150 nan 0.000 0.486 182 E N 1.161 121.414 120.200 0.087 0.000 2.065 182 E HA -0.263 4.088 4.350 0.002 0.000 0.201 182 E C 2.078 178.748 176.600 0.117 0.000 1.016 182 E CA 2.331 58.783 56.400 0.087 0.000 0.818 182 E CB -0.186 29.520 29.700 0.010 0.000 0.749 182 E HN 0.678 nan 8.360 nan 0.000 0.453 183 S N 0.071 115.755 115.700 -0.026 0.000 2.474 183 S HA -0.079 4.392 4.470 0.002 0.000 0.235 183 S C 1.885 176.467 174.600 -0.030 0.000 0.997 183 S CA 0.804 58.938 58.200 -0.111 0.000 0.949 183 S CB -0.406 62.500 63.200 -0.490 0.000 0.766 183 S HN 0.347 nan 8.310 nan 0.000 0.517 184 L N -0.737 120.382 121.223 -0.173 0.000 2.622 184 L HA 0.191 4.532 4.340 0.002 0.000 0.233 184 L C 1.020 177.696 176.870 -0.322 0.000 1.156 184 L CA 0.689 55.119 54.840 -0.684 0.000 0.866 184 L CB -0.511 41.131 42.059 -0.694 0.000 0.980 184 L HN 0.294 nan 8.230 nan 0.000 0.448 185 F N -0.608 119.440 119.950 0.163 0.000 2.661 185 F HA 0.212 4.740 4.527 0.002 0.000 0.306 185 F C 1.089 177.170 175.800 0.468 0.000 1.094 185 F CA -0.349 57.871 58.000 0.367 0.000 1.254 185 F CB 0.303 39.426 39.000 0.205 0.000 1.040 185 F HN -0.168 nan 8.300 nan 0.000 0.562 186 K N 0.807 121.522 120.400 0.524 0.000 2.098 186 K HA 0.089 4.410 4.320 0.002 0.000 0.257 186 K C 1.210 177.928 176.600 0.197 0.000 0.999 186 K CA -0.359 56.122 56.287 0.323 0.000 0.924 186 K CB 1.235 33.876 32.500 0.236 0.000 1.028 186 K HN 0.052 nan 8.250 nan 0.000 0.466 187 E N 1.025 120.946 120.200 -0.466 0.000 2.153 187 E HA -0.205 4.146 4.350 0.002 0.000 0.194 187 E C 1.433 177.971 176.600 -0.103 0.000 0.988 187 E CA 1.722 57.620 56.400 -0.837 0.000 0.811 187 E CB 0.182 29.219 29.700 -1.106 0.000 0.746 187 E HN 0.670 nan 8.360 nan 0.000 0.466 188 S N -0.150 115.588 115.700 0.064 0.000 2.368 188 S HA -0.236 4.235 4.470 0.002 0.000 0.225 188 S C 1.985 176.730 174.600 0.241 0.000 1.030 188 S CA 1.157 59.463 58.200 0.178 0.000 0.999 188 S CB -0.767 62.606 63.200 0.288 0.000 0.844 188 S HN 0.494 nan 8.310 nan 0.000 0.459 189 Y N 1.465 121.942 120.300 0.295 0.000 2.200 189 Y HA -0.082 4.469 4.550 0.002 0.000 0.290 189 Y C 2.055 178.010 175.900 0.092 0.000 1.137 189 Y CA 1.047 59.251 58.100 0.173 0.000 1.163 189 Y CB -0.726 37.944 38.460 0.351 0.000 0.988 189 Y HN 0.206 nan 8.280 nan 0.000 0.518 190 Y N 0.104 120.482 120.300 0.131 0.000 2.274 190 Y HA -0.258 4.293 4.550 0.002 0.000 0.290 190 Y C 2.704 178.661 175.900 0.095 0.000 1.145 190 Y CA 1.884 60.080 58.100 0.161 0.000 1.203 190 Y CB -0.655 38.083 38.460 0.464 0.000 0.984 190 Y HN 0.232 nan 8.280 nan 0.000 0.533 191 Q N 0.568 120.452 119.800 0.140 0.000 2.079 191 Q HA -0.143 4.198 4.340 0.002 0.000 0.200 191 Q C 1.967 177.929 176.000 -0.063 0.000 0.974 191 Q CA 1.656 57.464 55.803 0.008 0.000 0.840 191 Q CB -0.595 28.132 28.738 -0.018 0.000 0.898 191 Q HN 0.549 nan 8.270 nan 0.000 0.430 192 L N -0.549 120.585 121.223 -0.147 0.000 2.079 192 L HA -0.204 4.137 4.340 0.002 0.000 0.210 192 L C 2.552 179.290 176.870 -0.220 0.000 1.081 192 L CA 1.408 56.109 54.840 -0.232 0.000 0.752 192 L CB -0.455 41.369 42.059 -0.391 0.000 0.896 192 L HN 0.369 nan 8.230 nan 0.000 0.433 193 M N -0.598 118.828 119.600 -0.290 0.000 2.132 193 M HA -0.218 4.263 4.480 0.002 0.000 0.263 193 M C 2.381 178.700 176.300 0.031 0.000 1.065 193 M CA 1.550 56.724 55.300 -0.210 0.000 1.122 193 M CB -0.290 32.095 32.600 -0.358 0.000 1.365 193 M HN 0.128 nan 8.290 nan 0.000 0.411 194 K N -0.043 120.447 120.400 0.150 0.000 2.044 194 K HA -0.174 4.147 4.320 0.002 0.000 0.210 194 K C 1.700 178.342 176.600 0.070 0.000 1.049 194 K CA 2.012 58.412 56.287 0.187 0.000 0.927 194 K CB -0.084 32.378 32.500 -0.064 0.000 0.713 194 K HN 0.237 nan 8.250 nan 0.000 0.443 195 T N 0.292 114.844 114.554 -0.002 0.000 2.821 195 T HA -0.072 4.279 4.350 0.002 0.000 0.267 195 T C 1.740 176.436 174.700 -0.006 0.000 1.046 195 T CA 1.220 63.307 62.100 -0.021 0.000 1.139 195 T CB -0.165 68.670 68.868 -0.055 0.000 0.871 195 T HN 0.414 nan 8.240 nan 0.000 0.454 196 A N 0.613 123.437 122.820 0.007 0.000 2.067 196 A HA 0.283 4.604 4.320 0.002 0.000 0.217 196 A C 1.043 178.712 177.584 0.140 0.000 1.156 196 A CA 0.349 52.426 52.037 0.067 0.000 0.683 196 A CB -0.437 18.622 19.000 0.099 0.000 0.808 196 A HN 0.431 nan 8.150 nan 0.000 0.455 197 L N 0.770 122.069 121.223 0.127 0.000 2.439 197 L HA 0.109 4.450 4.340 0.002 0.000 0.269 197 L C 0.488 177.413 176.870 0.093 0.000 1.179 197 L CA -0.379 54.549 54.840 0.146 0.000 0.828 197 L CB 0.610 42.769 42.059 0.167 0.000 1.106 197 L HN 0.261 nan 8.230 nan 0.000 0.467 198 K N 1.335 121.786 120.400 0.086 0.000 2.234 198 K HA -0.045 4.276 4.320 0.002 0.000 0.251 198 K C 1.212 177.858 176.600 0.078 0.000 1.011 198 K CA -0.041 56.279 56.287 0.057 0.000 0.889 198 K CB 0.405 32.939 32.500 0.057 0.000 1.011 198 K HN 0.658 nan 8.250 nan 0.000 0.505 199 E N 0.900 121.132 120.200 0.054 0.000 2.267 199 E HA -0.217 4.134 4.350 0.002 0.000 0.197 199 E C 0.211 176.851 176.600 0.068 0.000 0.998 199 E CA 1.591 58.022 56.400 0.052 0.000 0.830 199 E CB -0.070 29.647 29.700 0.028 0.000 0.751 199 E HN 0.589 nan 8.360 nan 0.000 0.491 200 D N 0.670 121.116 120.400 0.076 0.000 2.538 200 D HA 0.171 4.812 4.640 0.002 0.000 0.231 200 D C 0.531 176.902 176.300 0.118 0.000 1.229 200 D CA -0.239 53.799 54.000 0.063 0.000 0.828 200 D CB 0.025 40.828 40.800 0.005 0.000 1.035 200 D HN 0.160 nan 8.370 nan 0.000 0.495 201 G N -0.157 108.745 108.800 0.171 0.000 2.539 201 G HA2 0.465 4.426 3.960 0.002 0.000 0.258 201 G HA3 0.465 4.426 3.960 0.002 0.000 0.258 201 G C -0.441 174.582 174.900 0.206 0.000 1.202 201 G CA -0.376 44.857 45.100 0.222 0.000 0.851 201 G HN 0.103 nan 8.290 nan 0.000 0.556 202 V N 1.040 121.086 119.914 0.220 0.000 2.680 202 V HA 0.610 4.731 4.120 0.002 0.000 0.309 202 V C -0.148 176.002 176.094 0.094 0.000 1.052 202 V CA -0.589 61.834 62.300 0.205 0.000 0.908 202 V CB 1.452 33.455 31.823 0.301 0.000 1.001 202 V HN 0.858 nan 8.190 nan 0.000 0.431 203 L N 2.795 124.030 121.223 0.021 0.000 2.354 203 L HA 0.966 5.307 4.340 0.002 0.000 0.264 203 L C -0.731 176.078 176.870 -0.101 0.000 1.008 203 L CA -0.385 54.408 54.840 -0.079 0.000 0.819 203 L CB 1.775 43.730 42.059 -0.174 0.000 1.339 203 L HN 0.674 nan 8.230 nan 0.000 0.420 204 C N 2.252 121.485 119.300 -0.111 0.000 2.446 204 C HA 0.864 5.325 4.460 0.002 0.000 0.329 204 C C -0.534 174.422 174.990 -0.058 0.000 1.166 204 C CA -0.340 58.608 59.018 -0.115 0.000 1.341 204 C CB -0.047 27.585 27.740 -0.180 0.000 1.970 204 C HN 1.051 nan 8.230 nan 0.000 0.452 205 C N 4.767 124.083 119.300 0.026 0.000 2.561 205 C HA 0.486 4.947 4.460 0.002 0.000 0.319 205 C C -0.072 175.023 174.990 0.175 0.000 1.198 205 C CA -0.422 58.633 59.018 0.061 0.000 1.665 205 C CB 1.590 29.354 27.740 0.040 0.000 2.258 205 C HN 0.855 nan 8.230 nan 0.000 0.493 206 Q N 1.051 120.963 119.800 0.187 0.000 2.247 206 Q HA 0.147 4.488 4.340 0.002 0.000 0.288 206 Q C 0.735 176.876 176.000 0.234 0.000 1.079 206 Q CA 0.644 56.591 55.803 0.239 0.000 0.932 206 Q CB 0.754 29.685 28.738 0.321 0.000 1.133 206 Q HN 1.088 nan 8.270 nan 0.000 0.377 207 G N 3.651 112.548 108.800 0.162 0.000 3.596 207 G HA2 0.131 4.092 3.960 0.002 0.000 0.274 207 G HA3 0.131 4.092 3.960 0.002 0.000 0.274 207 G C -0.428 174.650 174.900 0.297 0.000 1.007 207 G CA -0.198 45.072 45.100 0.283 0.000 0.825 207 G HN 0.692 nan 8.290 nan 0.000 0.508 208 E N -1.422 118.899 120.200 0.201 0.000 8.957 208 E HA -0.222 4.129 4.350 0.002 0.000 0.219 208 E C -0.418 176.364 176.600 0.303 0.000 1.448 208 E CA 0.657 57.188 56.400 0.217 0.000 2.519 208 E CB -1.183 28.604 29.700 0.145 0.000 1.189 208 E HN 0.317 nan 8.360 nan 0.000 0.444 209 C N 1.914 121.454 119.300 0.400 0.000 2.273 209 C HA 0.277 4.738 4.460 0.002 0.000 0.328 209 C C 2.060 177.119 174.990 0.115 0.000 1.275 209 C CA 0.362 59.509 59.018 0.214 0.000 1.704 209 C CB -0.306 27.487 27.740 0.088 0.000 2.326 209 C HN 0.595 nan 8.230 nan 0.000 0.517 210 Q N 2.585 122.447 119.800 0.104 0.000 2.364 210 Q HA -0.130 4.211 4.340 0.002 0.000 0.207 210 Q C 0.869 176.882 176.000 0.022 0.000 0.970 210 Q CA 1.583 57.352 55.803 -0.057 0.000 0.888 210 Q CB -0.066 28.532 28.738 -0.234 0.000 0.951 210 Q HN 0.935 nan 8.270 nan 0.000 0.469 211 W N 0.388 121.714 121.300 0.042 0.000 3.180 211 W HA 0.287 4.948 4.660 0.001 0.000 0.254 211 W C 1.320 177.759 176.519 -0.135 0.000 1.318 211 W CA 0.182 57.532 57.345 0.009 0.000 1.608 211 W CB 0.499 29.953 29.460 -0.009 0.000 1.124 211 W HN 0.106 nan 8.180 nan 0.000 0.694 212 L N -2.247 118.932 121.223 -0.074 0.000 2.885 212 L HA 0.142 4.483 4.340 0.002 0.000 0.251 212 L C 0.695 177.323 176.870 -0.403 0.000 1.071 212 L CA 0.352 54.973 54.840 -0.365 0.000 0.956 212 L CB 0.205 41.790 42.059 -0.790 0.000 1.483 212 L HN -0.075 nan 8.230 nan 0.000 0.525 213 H N -0.223 118.882 119.070 0.059 0.000 2.651 213 H HA 0.214 4.771 4.556 0.002 0.000 0.241 213 H C 1.171 176.484 175.328 -0.025 0.000 1.225 213 H CA -0.315 55.746 56.048 0.021 0.000 0.942 213 H CB 1.041 30.816 29.762 0.023 0.000 1.996 213 H HN 0.033 nan 8.280 nan 0.000 0.600 214 L N 1.073 122.309 121.223 0.022 0.000 2.187 214 L HA -0.126 4.215 4.340 0.002 0.000 0.213 214 L C 1.492 178.338 176.870 -0.039 0.000 1.100 214 L CA 1.600 56.413 54.840 -0.045 0.000 0.765 214 L CB -0.074 41.970 42.059 -0.024 0.000 0.904 214 L HN 0.121 nan 8.230 nan 0.000 0.437 215 D N -0.754 119.648 120.400 0.003 0.000 2.084 215 D HA -0.212 4.429 4.640 0.002 0.000 0.194 215 D C 2.292 178.592 176.300 0.001 0.000 0.990 215 D CA 1.277 55.279 54.000 0.004 0.000 0.826 215 D CB -0.264 40.549 40.800 0.022 0.000 0.971 215 D HN 0.317 nan 8.370 nan 0.000 0.453 216 L N 0.704 121.942 121.223 0.025 0.000 2.042 216 L HA -0.178 4.163 4.340 0.002 0.000 0.210 216 L C 2.349 179.204 176.870 -0.025 0.000 1.076 216 L CA 1.085 55.934 54.840 0.016 0.000 0.749 216 L CB -0.252 41.818 42.059 0.018 0.000 0.893 216 L HN 0.044 nan 8.230 nan 0.000 0.432 217 I N -0.141 120.398 120.570 -0.051 0.000 2.179 217 I HA -0.368 3.803 4.170 0.002 0.000 0.242 217 I C 2.627 178.647 176.117 -0.161 0.000 1.088 217 I CA 1.489 62.706 61.300 -0.139 0.000 1.357 217 I CB -0.334 37.474 38.000 -0.321 0.000 1.051 217 I HN 0.252 nan 8.210 nan 0.000 0.409 218 K N 0.859 121.180 120.400 -0.132 0.000 2.097 218 K HA -0.192 4.129 4.320 0.002 0.000 0.205 218 K C 2.301 178.838 176.600 -0.104 0.000 1.050 218 K CA 1.632 57.853 56.287 -0.110 0.000 0.938 218 K CB -0.028 32.426 32.500 -0.077 0.000 0.718 218 K HN 0.378 nan 8.250 nan 0.000 0.442 219 E N 0.873 121.021 120.200 -0.087 0.000 2.047 219 E HA -0.177 4.174 4.350 0.002 0.000 0.191 219 E C 1.789 178.241 176.600 -0.248 0.000 0.987 219 E CA 1.552 57.912 56.400 -0.068 0.000 0.799 219 E CB -0.580 29.130 29.700 0.016 0.000 0.752 219 E HN 0.371 nan 8.360 nan 0.000 0.449 220 M N -0.737 118.623 119.600 -0.399 0.000 2.117 220 M HA -0.090 4.391 4.480 0.002 0.000 0.262 220 M C 2.642 178.431 176.300 -0.851 0.000 1.065 220 M CA 2.022 56.738 55.300 -0.973 0.000 1.114 220 M CB -0.134 32.154 32.600 -0.520 0.000 1.361 220 M HN 0.301 nan 8.290 nan 0.000 0.408 221 R N -0.154 120.115 120.500 -0.385 0.000 2.083 221 R HA -0.221 4.120 4.340 0.002 0.000 0.237 221 R C 2.409 178.616 176.300 -0.154 0.000 1.137 221 R CA 2.321 58.298 56.100 -0.206 0.000 0.951 221 R CB -0.437 29.798 30.300 -0.107 0.000 0.851 221 R HN 0.306 nan 8.270 nan 0.000 0.434 222 Q N 0.115 119.835 119.800 -0.134 0.000 2.061 222 Q HA -0.180 4.161 4.340 0.002 0.000 0.204 222 Q C 1.967 177.989 176.000 0.036 0.000 0.984 222 Q CA 2.046 57.830 55.803 -0.031 0.000 0.846 222 Q CB -0.727 28.011 28.738 0.001 0.000 0.902 222 Q HN 0.695 nan 8.270 nan 0.000 0.421 223 F N -0.589 119.365 119.950 0.008 0.000 2.206 223 F HA 0.074 4.602 4.527 0.002 0.000 0.298 223 F C 2.445 178.264 175.800 0.033 0.000 1.090 223 F CA 0.532 58.538 58.000 0.010 0.000 1.323 223 F CB -1.510 37.491 39.000 0.002 0.000 1.028 223 F HN 0.318 nan 8.300 nan 0.000 0.492 224 C N 1.019 120.358 119.300 0.065 0.000 2.413 224 C HA -0.174 4.287 4.460 0.002 0.000 0.277 224 C C 2.735 177.913 174.990 0.313 0.000 1.265 224 C CA 1.367 60.547 59.018 0.270 0.000 1.752 224 C CB -1.460 26.324 27.740 0.073 0.000 1.998 224 C HN 0.603 nan 8.230 nan 0.000 0.489 225 Q N 0.710 120.613 119.800 0.171 0.000 2.364 225 Q HA -0.136 4.205 4.340 0.002 0.000 0.209 225 Q C 2.223 178.300 176.000 0.129 0.000 0.977 225 Q CA 1.691 57.586 55.803 0.154 0.000 0.885 225 Q CB -0.134 28.662 28.738 0.097 0.000 0.941 225 Q HN 0.866 nan 8.270 nan 0.000 0.464 226 S N -0.845 114.932 115.700 0.129 0.000 2.527 226 S HA 0.055 4.526 4.470 0.002 0.000 0.222 226 S C 1.542 176.154 174.600 0.020 0.000 0.985 226 S CA 0.285 58.533 58.200 0.080 0.000 0.921 226 S CB 0.151 63.406 63.200 0.091 0.000 0.772 226 S HN 0.293 nan 8.310 nan 0.000 0.529 227 L N -1.414 119.806 121.223 -0.005 0.000 2.577 227 L HA 0.515 4.856 4.340 0.002 0.000 0.225 227 L C -0.526 176.043 176.870 -0.501 0.000 1.053 227 L CA 0.128 54.783 54.840 -0.309 0.000 0.866 227 L CB 0.325 42.097 42.059 -0.479 0.000 1.132 227 L HN 0.216 nan 8.230 nan 0.000 0.486 228 F N -0.333 119.689 119.950 0.121 0.000 2.565 228 F HA 0.393 4.921 4.527 0.002 0.000 0.313 228 F C -1.651 174.212 175.800 0.104 0.000 1.091 228 F CA -1.855 56.218 58.000 0.122 0.000 0.915 228 F CB 0.906 40.005 39.000 0.165 0.000 1.208 228 F HN -0.304 nan 8.300 nan 0.000 0.453 229 P HA -0.035 nan 4.420 nan 0.000 0.221 229 P C -0.117 177.290 177.300 0.178 0.000 1.150 229 P CA 1.042 64.243 63.100 0.168 0.000 0.800 229 P CB 0.730 32.499 31.700 0.115 0.000 0.787 230 V N 0.667 120.723 119.914 0.237 0.000 2.525 230 V HA 0.329 4.450 4.120 0.002 0.000 0.299 230 V C -0.280 176.019 176.094 0.341 0.000 1.034 230 V CA -0.747 61.696 62.300 0.239 0.000 0.863 230 V CB 2.602 34.511 31.823 0.144 0.000 0.999 230 V HN -0.286 nan 8.190 nan 0.000 0.423 231 V N 3.289 123.374 119.914 0.286 0.000 2.638 231 V HA 0.978 5.099 4.120 0.002 0.000 0.306 231 V C -0.022 176.197 176.094 0.207 0.000 1.052 231 V CA -0.311 62.118 62.300 0.216 0.000 0.885 231 V CB 1.866 33.786 31.823 0.161 0.000 0.999 231 V HN 1.103 nan 8.190 nan 0.000 0.424 232 A N 3.595 126.496 122.820 0.135 0.000 2.587 232 A HA 0.858 5.179 4.320 0.002 0.000 0.293 232 A C -2.151 175.556 177.584 0.205 0.000 1.087 232 A CA -0.581 51.589 52.037 0.222 0.000 0.692 232 A CB 1.837 21.038 19.000 0.335 0.000 1.291 232 A HN 1.013 nan 8.150 nan 0.000 0.407 233 Y N 1.009 121.399 120.300 0.151 0.000 2.331 233 Y HA 0.673 5.224 4.550 0.001 0.000 0.334 233 Y C -0.061 175.812 175.900 -0.045 0.000 0.960 233 Y CA -0.170 57.957 58.100 0.046 0.000 1.130 233 Y CB 1.375 39.850 38.460 0.026 0.000 1.164 233 Y HN 1.103 nan 8.280 nan 0.000 0.458 234 A N 5.580 127.954 122.820 -0.744 0.000 2.386 234 A HA 0.810 5.131 4.320 0.002 0.000 0.308 234 A C -1.982 175.212 177.584 -0.651 0.000 1.128 234 A CA -0.601 50.898 52.037 -0.896 0.000 0.789 234 A CB 1.071 19.214 19.000 -1.428 0.000 1.325 234 A HN 0.943 nan 8.150 nan 0.000 0.437 235 Y N -1.516 118.516 120.300 -0.448 0.000 2.609 235 Y HA 0.704 5.255 4.550 0.001 0.000 0.342 235 Y C -0.436 175.475 175.900 0.019 0.000 1.058 235 Y CA -1.330 56.621 58.100 -0.249 0.000 1.055 235 Y CB 0.918 39.283 38.460 -0.158 0.000 1.292 235 Y HN 1.207 nan 8.280 nan 0.000 0.476 236 C N 0.040 119.360 119.300 0.033 0.000 2.994 236 C HA 0.906 5.367 4.460 0.002 0.000 0.304 236 C C -0.064 175.011 174.990 0.141 0.000 1.273 236 C CA -0.206 58.822 59.018 0.017 0.000 1.537 236 C CB 1.277 29.000 27.740 -0.029 0.000 2.001 236 C HN 1.203 nan 8.230 nan 0.000 0.471 237 T N -0.029 114.630 114.554 0.175 0.000 2.882 237 T HA 0.667 5.018 4.350 0.002 0.000 0.287 237 T C -0.610 174.094 174.700 0.006 0.000 0.992 237 T CA -0.365 61.839 62.100 0.173 0.000 1.076 237 T CB 1.096 70.107 68.868 0.240 0.000 0.961 237 T HN 1.563 nan 8.240 nan 0.000 0.490 238 I N 3.447 124.003 120.570 -0.023 0.000 2.654 238 I HA 0.325 4.496 4.170 0.002 0.000 0.282 238 I C -2.588 173.460 176.117 -0.114 0.000 1.258 238 I CA -2.324 58.878 61.300 -0.163 0.000 1.088 238 I CB 2.289 40.068 38.000 -0.370 0.000 1.316 238 I HN 0.358 nan 8.210 nan 0.000 0.448 239 P HA -0.181 nan 4.420 nan 0.000 0.218 239 P C 1.170 178.429 177.300 -0.069 0.000 1.152 239 P CA 2.109 65.207 63.100 -0.003 0.000 0.857 239 P CB -0.007 31.767 31.700 0.124 0.000 0.787 240 T N -6.816 107.654 114.554 -0.140 0.000 3.122 240 T HA 0.091 4.442 4.350 0.002 0.000 0.250 240 T C 0.340 175.030 174.700 -0.017 0.000 1.067 240 T CA -0.223 61.788 62.100 -0.147 0.000 0.966 240 T CB -0.546 68.193 68.868 -0.215 0.000 1.002 240 T HN -0.155 nan 8.240 nan 0.000 0.542 241 Y N 1.991 122.195 120.300 -0.160 0.000 2.354 241 Y HA 0.504 5.055 4.550 0.001 0.000 0.322 241 Y C -2.418 173.298 175.900 -0.306 0.000 1.253 241 Y CA -3.768 54.194 58.100 -0.230 0.000 1.272 241 Y CB 0.386 38.727 38.460 -0.198 0.000 1.255 241 Y HN -0.013 nan 8.280 nan 0.000 0.500 242 P HA 0.037 nan 4.420 nan 0.000 0.264 242 P C 0.184 177.311 177.300 -0.288 0.000 1.193 242 P CA 0.992 63.740 63.100 -0.586 0.000 0.763 242 P CB 0.534 31.425 31.700 -1.348 0.000 0.810 243 S N 2.133 117.704 115.700 -0.216 0.000 3.261 243 S HA -0.175 4.296 4.470 0.002 0.000 0.287 243 S C 1.229 175.758 174.600 -0.119 0.000 1.281 243 S CA 1.366 59.467 58.200 -0.165 0.000 1.053 243 S CB -2.038 61.085 63.200 -0.128 0.000 1.251 243 S HN 1.077 nan 8.310 nan 0.000 0.659 244 G N 0.391 109.148 108.800 -0.071 0.000 2.143 244 G HA2 -0.255 3.706 3.960 0.002 0.000 0.248 244 G HA3 -0.255 3.706 3.960 0.002 0.000 0.248 244 G C -0.338 174.594 174.900 0.053 0.000 0.991 244 G CA 1.213 46.301 45.100 -0.020 0.000 0.689 244 G HN 1.407 nan 8.290 nan 0.000 0.522 245 Q N -1.744 118.114 119.800 0.096 0.000 2.756 245 Q HA 0.812 5.153 4.340 0.002 0.000 0.295 245 Q C -1.386 174.724 176.000 0.183 0.000 0.903 245 Q CA -1.195 54.717 55.803 0.182 0.000 0.768 245 Q CB 1.651 30.563 28.738 0.291 0.000 1.472 245 Q HN 0.750 nan 8.270 nan 0.000 0.416 246 I N -0.171 120.505 120.570 0.176 0.000 2.913 246 I HA 0.746 4.917 4.170 0.002 0.000 0.302 246 I C -0.797 175.208 176.117 -0.185 0.000 1.246 246 I CA -0.681 60.650 61.300 0.052 0.000 1.010 246 I CB 2.438 40.491 38.000 0.087 0.000 1.259 246 I HN 0.884 nan 8.210 nan 0.000 0.434 247 G N 3.360 112.007 108.800 -0.255 0.000 2.601 247 G HA2 0.719 4.680 3.960 0.002 0.000 0.317 247 G HA3 0.719 4.680 3.960 0.002 0.000 0.317 247 G C -1.750 172.585 174.900 -0.942 0.000 1.246 247 G CA -0.368 44.364 45.100 -0.613 0.000 1.012 247 G HN 0.334 nan 8.290 nan 0.000 0.494 248 F N -0.767 118.958 119.950 -0.375 0.000 2.561 248 F HA 0.478 5.006 4.527 0.002 0.000 0.313 248 F C 0.074 175.766 175.800 -0.180 0.000 1.126 248 F CA -0.922 56.946 58.000 -0.220 0.000 0.918 248 F CB 2.626 41.444 39.000 -0.304 0.000 1.199 248 F HN 0.386 nan 8.300 nan 0.000 0.444 249 M N 4.673 124.361 119.600 0.146 0.000 2.146 249 M HA 0.593 5.074 4.480 0.002 0.000 0.357 249 M C -1.893 174.393 176.300 -0.024 0.000 1.261 249 M CA -0.021 55.348 55.300 0.116 0.000 1.106 249 M CB 0.422 33.144 32.600 0.203 0.000 1.612 249 M HN 0.546 nan 8.290 nan 0.000 0.470 250 L N 5.565 126.677 121.223 -0.185 0.000 2.333 250 L HA 0.672 5.013 4.340 0.002 0.000 0.280 250 L C -1.292 175.321 176.870 -0.428 0.000 1.004 250 L CA -0.451 54.068 54.840 -0.535 0.000 0.820 250 L CB 1.796 43.163 42.059 -1.154 0.000 1.247 250 L HN 0.801 nan 8.230 nan 0.000 0.416 251 C N 1.195 120.347 119.300 -0.246 0.000 2.712 251 C HA 0.763 5.224 4.460 0.002 0.000 0.308 251 C C 0.011 175.077 174.990 0.126 0.000 1.201 251 C CA -0.796 58.143 59.018 -0.131 0.000 1.554 251 C CB 1.930 29.176 27.740 -0.824 0.000 2.117 251 C HN 0.772 nan 8.230 nan 0.000 0.480 252 S N 0.215 116.058 115.700 0.239 0.000 2.548 252 S HA 0.457 4.928 4.470 0.002 0.000 0.286 252 S C 0.270 175.035 174.600 0.276 0.000 1.098 252 S CA -0.581 57.738 58.200 0.198 0.000 0.930 252 S CB 1.069 64.286 63.200 0.027 0.000 1.070 252 S HN 0.758 nan 8.310 nan 0.000 0.480 253 K N 1.571 122.138 120.400 0.278 0.000 2.400 253 K HA 0.124 4.445 4.320 0.002 0.000 0.194 253 K C 0.261 176.941 176.600 0.133 0.000 1.033 253 K CA 0.013 56.465 56.287 0.275 0.000 1.021 253 K CB 0.006 32.655 32.500 0.249 0.000 0.808 253 K HN 0.390 nan 8.250 nan 0.000 0.505 254 N N 1.969 120.711 118.700 0.070 0.000 2.402 254 N HA 0.059 4.800 4.740 0.002 0.000 0.252 254 N C -2.188 173.314 175.510 -0.013 0.000 1.118 254 N CA -2.137 50.912 53.050 -0.002 0.000 0.945 254 N CB 1.295 39.738 38.487 -0.073 0.000 1.147 254 N HN -0.169 nan 8.380 nan 0.000 0.495 255 P HA -0.052 nan 4.420 nan 0.000 0.221 255 P C 0.660 177.939 177.300 -0.035 0.000 1.145 255 P CA 1.020 64.122 63.100 0.004 0.000 0.795 255 P CB 0.391 32.097 31.700 0.010 0.000 0.775 256 S N -2.114 113.548 115.700 -0.063 0.000 2.528 256 S HA 0.026 4.497 4.470 0.002 0.000 0.219 256 S C 0.723 175.239 174.600 -0.141 0.000 0.985 256 S CA 0.375 58.523 58.200 -0.086 0.000 0.914 256 S CB -0.805 62.346 63.200 -0.081 0.000 0.776 256 S HN 0.200 nan 8.310 nan 0.000 0.526 257 T N 3.890 118.323 114.554 -0.201 0.000 2.908 257 T HA 0.019 4.370 4.350 0.002 0.000 0.301 257 T C 0.069 174.555 174.700 -0.356 0.000 1.019 257 T CA 0.219 62.105 62.100 -0.357 0.000 1.152 257 T CB 0.043 68.568 68.868 -0.572 0.000 0.966 257 T HN 0.121 nan 8.240 nan 0.000 0.540 258 N N 2.504 121.008 118.700 -0.327 0.000 2.626 258 N HA 0.238 4.979 4.740 0.002 0.000 0.242 258 N C 0.167 175.541 175.510 -0.227 0.000 1.005 258 N CA -0.845 52.067 53.050 -0.229 0.000 0.905 258 N CB 0.122 38.524 38.487 -0.141 0.000 1.128 258 N HN 0.345 nan 8.380 nan 0.000 0.512 259 F N 1.622 121.494 119.950 -0.131 0.000 2.186 259 F HA -0.061 4.466 4.527 0.002 0.000 0.299 259 F C 2.058 177.611 175.800 -0.412 0.000 1.090 259 F CA 1.019 58.924 58.000 -0.157 0.000 1.307 259 F CB 0.015 38.939 39.000 -0.127 0.000 1.019 259 F HN 0.490 nan 8.300 nan 0.000 0.489 260 Q N -0.264 119.242 119.800 -0.489 0.000 2.224 260 Q HA -0.132 4.209 4.340 0.002 0.000 0.203 260 Q C 0.511 176.431 176.000 -0.133 0.000 0.970 260 Q CA 0.904 56.356 55.803 -0.585 0.000 0.865 260 Q CB -0.110 28.407 28.738 -0.368 0.000 0.922 260 Q HN 0.109 nan 8.270 nan 0.000 0.445 261 E N 1.182 121.317 120.200 -0.109 0.000 2.102 261 E HA 0.197 4.548 4.350 0.002 0.000 0.263 261 E C -2.574 173.930 176.600 -0.160 0.000 0.894 261 E CA -3.214 53.123 56.400 -0.105 0.000 0.746 261 E CB 0.779 30.429 29.700 -0.084 0.000 1.129 261 E HN -0.117 nan 8.360 nan 0.000 0.416 262 P HA -0.093 nan 4.420 nan 0.000 0.260 262 P C 0.838 178.055 177.300 -0.137 0.000 1.185 262 P CA 0.125 63.017 63.100 -0.346 0.000 0.763 262 P CB 1.307 32.701 31.700 -0.510 0.000 0.776 263 V N 3.338 123.206 119.914 -0.077 0.000 2.626 263 V HA -0.169 3.952 4.120 0.002 0.000 0.252 263 V C 1.160 177.240 176.094 -0.023 0.000 1.067 263 V CA 1.863 64.130 62.300 -0.055 0.000 1.081 263 V CB -0.421 31.362 31.823 -0.066 0.000 0.686 263 V HN 0.533 nan 8.190 nan 0.000 0.468 264 Q N 2.033 121.837 119.800 0.007 0.000 2.626 264 Q HA 0.321 4.662 4.340 0.002 0.000 0.239 264 Q C -2.459 173.561 176.000 0.033 0.000 1.101 264 Q CA -1.872 53.953 55.803 0.036 0.000 0.918 264 Q CB 1.251 30.044 28.738 0.091 0.000 1.151 264 Q HN 0.431 nan 8.270 nan 0.000 0.531 265 P HA 0.113 nan 4.420 nan 0.000 0.272 265 P C -0.560 176.755 177.300 0.025 0.000 1.230 265 P CA -0.072 63.024 63.100 -0.007 0.000 0.788 265 P CB 1.233 32.913 31.700 -0.032 0.000 0.949 266 L N 1.231 122.477 121.223 0.038 0.000 2.329 266 L HA 0.391 4.732 4.340 0.002 0.000 0.279 266 L C 1.232 178.108 176.870 0.009 0.000 1.014 266 L CA -0.780 54.084 54.840 0.039 0.000 0.814 266 L CB 1.830 43.946 42.059 0.095 0.000 1.257 266 L HN 0.421 nan 8.230 nan 0.000 0.424 267 T N -1.846 112.708 114.554 -0.000 0.000 2.868 267 T HA 0.054 4.405 4.350 0.002 0.000 0.292 267 T C 0.749 175.444 174.700 -0.008 0.000 1.028 267 T CA -0.467 61.628 62.100 -0.009 0.000 1.059 267 T CB 1.540 70.402 68.868 -0.011 0.000 0.991 267 T HN 0.594 nan 8.240 nan 0.000 0.531 268 Q N 0.501 120.293 119.800 -0.014 0.000 2.133 268 Q HA -0.240 4.101 4.340 0.002 0.000 0.208 268 Q C 2.352 178.344 176.000 -0.013 0.000 0.991 268 Q CA 2.347 58.140 55.803 -0.016 0.000 0.867 268 Q CB -0.593 28.133 28.738 -0.019 0.000 0.911 268 Q HN 0.916 nan 8.270 nan 0.000 0.417 269 Q N -0.675 119.117 119.800 -0.014 0.000 2.084 269 Q HA -0.237 4.104 4.340 0.002 0.000 0.202 269 Q C 2.140 178.130 176.000 -0.016 0.000 0.978 269 Q CA 1.745 57.539 55.803 -0.015 0.000 0.844 269 Q CB -0.066 28.663 28.738 -0.015 0.000 0.898 269 Q HN 0.584 nan 8.270 nan 0.000 0.426 270 Q N -0.589 119.202 119.800 -0.015 0.000 2.084 270 Q HA -0.155 4.186 4.340 0.002 0.000 0.202 270 Q C 2.191 178.185 176.000 -0.011 0.000 0.978 270 Q CA 1.750 57.541 55.803 -0.020 0.000 0.844 270 Q CB 0.036 28.761 28.738 -0.022 0.000 0.898 270 Q HN 0.278 nan 8.270 nan 0.000 0.426 271 V N 0.893 120.812 119.914 0.008 0.000 2.287 271 V HA -0.321 3.799 4.120 0.002 0.000 0.248 271 V C 2.253 178.349 176.094 0.004 0.000 1.053 271 V CA 1.902 64.216 62.300 0.024 0.000 1.027 271 V CB -1.032 30.805 31.823 0.023 0.000 0.646 271 V HN 0.427 nan 8.190 nan 0.000 0.447 272 A N -0.666 122.148 122.820 -0.009 0.000 1.858 272 A HA -0.309 4.012 4.320 0.002 0.000 0.216 272 A C 2.164 179.736 177.584 -0.020 0.000 1.190 272 A CA 2.090 54.116 52.037 -0.017 0.000 0.617 272 A CB -0.575 18.414 19.000 -0.019 0.000 0.827 272 A HN 0.622 nan 8.150 nan 0.000 0.443 273 Q N -0.984 118.803 119.800 -0.020 0.000 2.181 273 Q HA -0.072 4.268 4.340 0.002 0.000 0.205 273 Q C 1.927 177.912 176.000 -0.027 0.000 0.980 273 Q CA 1.675 57.464 55.803 -0.024 0.000 0.862 273 Q CB -0.261 28.460 28.738 -0.027 0.000 0.905 273 Q HN 0.717 nan 8.270 nan 0.000 0.429 274 M N 0.029 119.613 119.600 -0.026 0.000 2.618 274 M HA -0.028 4.453 4.480 0.002 0.000 0.240 274 M C -0.231 176.062 176.300 -0.012 0.000 1.123 274 M CA 0.389 55.674 55.300 -0.025 0.000 1.060 274 M CB 0.604 33.185 32.600 -0.032 0.000 1.535 274 M HN 0.042 nan 8.290 nan 0.000 0.507 275 Q N 0.003 119.793 119.800 -0.017 0.000 2.480 275 Q HA -0.175 4.166 4.340 0.002 0.000 0.265 275 Q C -0.567 175.416 176.000 -0.029 0.000 1.072 275 Q CA 0.781 56.567 55.803 -0.028 0.000 1.018 275 Q CB -2.682 26.037 28.738 -0.033 0.000 1.433 275 Q HN 0.559 nan 8.270 nan 0.000 0.513 276 L N 0.496 121.723 121.223 0.005 0.000 2.499 276 L HA -0.040 4.301 4.340 0.002 0.000 0.273 276 L C 1.653 178.514 176.870 -0.014 0.000 1.195 276 L CA 0.707 55.574 54.840 0.044 0.000 0.882 276 L CB 0.216 42.353 42.059 0.130 0.000 1.133 276 L HN 0.065 nan 8.230 nan 0.000 0.483 277 K N 2.243 122.606 120.400 -0.062 0.000 2.354 277 K HA 0.019 4.340 4.320 0.002 0.000 0.194 277 K C 0.514 177.163 176.600 0.083 0.000 1.038 277 K CA 0.418 56.550 56.287 -0.259 0.000 1.052 277 K CB 0.540 32.407 32.500 -1.056 0.000 0.861 277 K HN 0.564 nan 8.250 nan 0.000 0.535 278 Y N -1.014 119.406 120.300 0.201 0.000 2.921 278 Y HA 0.158 4.709 4.550 0.002 0.000 0.246 278 Y C -0.144 175.863 175.900 0.178 0.000 1.030 278 Y CA -0.717 57.553 58.100 0.284 0.000 1.338 278 Y CB 0.494 39.202 38.460 0.414 0.000 1.493 278 Y HN -0.116 nan 8.280 nan 0.000 0.452 279 Y N 3.979 124.461 120.300 0.304 0.000 2.425 279 Y HA 0.297 4.848 4.550 0.002 0.000 0.331 279 Y C -0.346 175.601 175.900 0.077 0.000 1.157 279 Y CA 0.361 58.574 58.100 0.187 0.000 1.372 279 Y CB 0.203 38.770 38.460 0.178 0.000 1.253 279 Y HN 0.477 nan 8.280 nan 0.000 0.536 280 N N 0.122 118.478 118.700 -0.574 0.000 3.106 280 N HA 0.239 4.980 4.740 0.002 0.000 0.253 280 N C -0.502 174.605 175.510 -0.671 0.000 1.506 280 N CA -0.423 52.358 53.050 -0.448 0.000 0.876 280 N CB 0.833 39.214 38.487 -0.176 0.000 1.452 280 N HN 0.304 nan 8.380 nan 0.000 0.542 281 S N -0.845 114.667 115.700 -0.313 0.000 2.402 281 S HA -0.073 4.398 4.470 0.002 0.000 0.229 281 S C 0.539 175.057 174.600 -0.137 0.000 1.021 281 S CA 1.057 59.130 58.200 -0.211 0.000 0.974 281 S CB -0.445 62.694 63.200 -0.101 0.000 0.800 281 S HN 0.572 nan 8.310 nan 0.000 0.484 282 D N 1.212 121.535 120.400 -0.127 0.000 2.117 282 D HA -0.024 4.617 4.640 0.002 0.000 0.198 282 D C 2.039 178.298 176.300 -0.068 0.000 0.982 282 D CA 0.622 54.578 54.000 -0.073 0.000 0.828 282 D CB -0.478 40.280 40.800 -0.071 0.000 0.967 282 D HN 0.146 nan 8.370 nan 0.000 0.464 283 V N 0.528 120.351 119.914 -0.152 0.000 2.332 283 V HA -0.291 3.829 4.120 0.002 0.000 0.248 283 V C 2.286 178.342 176.094 -0.063 0.000 1.055 283 V CA 2.042 64.244 62.300 -0.164 0.000 1.038 283 V CB -0.629 31.024 31.823 -0.282 0.000 0.651 283 V HN 0.352 nan 8.190 nan 0.000 0.450 284 H N 0.297 119.237 119.070 -0.217 0.000 2.289 284 H HA -0.209 4.348 4.556 0.002 0.000 0.296 284 H C 2.603 178.061 175.328 0.216 0.000 1.091 284 H CA 2.260 58.328 56.048 0.033 0.000 1.274 284 H CB 0.043 29.831 29.762 0.043 0.000 1.364 284 H HN 0.302 nan 8.280 nan 0.000 0.490 285 R N 0.009 120.732 120.500 0.373 0.000 2.083 285 R HA -0.113 4.228 4.340 0.002 0.000 0.237 285 R C 2.632 179.104 176.300 0.286 0.000 1.137 285 R CA 1.157 57.447 56.100 0.317 0.000 0.951 285 R CB -0.340 30.039 30.300 0.131 0.000 0.851 285 R HN 0.401 nan 8.270 nan 0.000 0.434 286 A N 1.144 124.053 122.820 0.148 0.000 2.015 286 A HA -0.018 4.303 4.320 0.002 0.000 0.219 286 A C 2.298 179.913 177.584 0.052 0.000 1.163 286 A CA 1.357 53.449 52.037 0.091 0.000 0.646 286 A CB -0.497 18.515 19.000 0.020 0.000 0.806 286 A HN 0.394 nan 8.150 nan 0.000 0.448 287 A N -1.413 121.387 122.820 -0.032 0.000 2.125 287 A HA 0.033 4.354 4.320 0.002 0.000 0.219 287 A C 1.599 179.020 177.584 -0.272 0.000 1.156 287 A CA 1.158 53.006 52.037 -0.315 0.000 0.671 287 A CB -0.691 18.073 19.000 -0.393 0.000 0.794 287 A HN 0.504 nan 8.150 nan 0.000 0.459 288 F N -1.015 118.971 119.950 0.060 0.000 2.776 288 F HA 0.165 4.692 4.527 0.002 0.000 0.300 288 F C 0.560 176.455 175.800 0.160 0.000 1.116 288 F CA 0.058 58.132 58.000 0.123 0.000 1.375 288 F CB 0.434 39.501 39.000 0.113 0.000 1.109 288 F HN -0.147 nan 8.300 nan 0.000 0.585 289 V N 3.929 124.018 119.914 0.292 0.000 2.356 289 V HA 0.132 4.253 4.120 0.002 0.000 0.258 289 V C 0.235 176.473 176.094 0.239 0.000 1.065 289 V CA -0.426 62.008 62.300 0.223 0.000 0.935 289 V CB -0.045 31.878 31.823 0.168 0.000 1.061 289 V HN 0.076 nan 8.190 nan 0.000 0.484 290 L N 6.413 127.716 121.223 0.134 0.000 2.379 290 L HA 0.507 4.848 4.340 0.002 0.000 0.269 290 L C -1.990 174.792 176.870 -0.146 0.000 1.084 290 L CA -1.983 52.844 54.840 -0.022 0.000 0.802 290 L CB 0.851 42.848 42.059 -0.103 0.000 1.175 290 L HN 0.353 nan 8.230 nan 0.000 0.448 291 P HA -0.077 nan 4.420 nan 0.000 0.266 291 P C 0.361 177.407 177.300 -0.423 0.000 1.186 291 P CA 0.100 62.975 63.100 -0.374 0.000 0.767 291 P CB 0.606 31.867 31.700 -0.732 0.000 0.820 292 E N 2.622 122.705 120.200 -0.194 0.000 2.097 292 E HA -0.232 4.119 4.350 0.002 0.000 0.196 292 E C 1.519 178.027 176.600 -0.154 0.000 1.000 292 E CA 1.781 58.110 56.400 -0.119 0.000 0.804 292 E CB -0.872 28.821 29.700 -0.012 0.000 0.740 292 E HN 0.561 nan 8.360 nan 0.000 0.454 293 F N -0.323 119.537 119.950 -0.150 0.000 2.161 293 F HA -0.023 4.505 4.527 0.001 0.000 0.300 293 F C 2.071 177.759 175.800 -0.187 0.000 1.089 293 F CA 1.255 59.150 58.000 -0.174 0.000 1.282 293 F CB -1.044 37.815 39.000 -0.235 0.000 1.010 293 F HN 0.090 nan 8.300 nan 0.000 0.485 294 A N 0.999 123.241 122.820 -0.964 0.000 1.903 294 A HA -0.017 4.304 4.320 0.002 0.000 0.213 294 A C 2.475 179.853 177.584 -0.343 0.000 1.185 294 A CA 0.987 52.615 52.037 -0.682 0.000 0.628 294 A CB -0.846 17.574 19.000 -0.966 0.000 0.830 294 A HN 0.438 nan 8.150 nan 0.000 0.446 295 R N 0.222 120.545 120.500 -0.295 0.000 2.096 295 R HA -0.205 4.136 4.340 0.002 0.000 0.240 295 R C 2.262 178.507 176.300 -0.091 0.000 1.139 295 R CA 2.103 58.121 56.100 -0.137 0.000 0.952 295 R CB -0.314 29.930 30.300 -0.094 0.000 0.854 295 R HN 0.522 nan 8.270 nan 0.000 0.436 296 K N -0.192 120.156 120.400 -0.087 0.000 2.026 296 K HA -0.128 4.193 4.320 0.002 0.000 0.208 296 K C 1.970 178.545 176.600 -0.040 0.000 1.048 296 K CA 1.482 57.743 56.287 -0.043 0.000 0.929 296 K CB -0.193 32.295 32.500 -0.019 0.000 0.713 296 K HN 0.267 nan 8.250 nan 0.000 0.439 297 A N 1.237 124.024 122.820 -0.054 0.000 1.933 297 A HA -0.118 4.203 4.320 0.002 0.000 0.218 297 A C 2.065 179.612 177.584 -0.060 0.000 1.175 297 A CA 1.312 53.321 52.037 -0.047 0.000 0.628 297 A CB -0.435 18.539 19.000 -0.044 0.000 0.814 297 A HN 0.337 nan 8.150 nan 0.000 0.444 298 L N -1.226 119.947 121.223 -0.082 0.000 2.375 298 L HA 0.031 4.372 4.340 0.002 0.000 0.215 298 L C 1.674 178.526 176.870 -0.030 0.000 1.108 298 L CA 0.579 55.377 54.840 -0.070 0.000 0.830 298 L CB -0.252 41.749 42.059 -0.096 0.000 0.959 298 L HN 0.386 nan 8.230 nan 0.000 0.457 299 N N -1.559 117.128 118.700 -0.022 0.000 2.503 299 N HA 0.057 4.798 4.740 0.002 0.000 0.210 299 N C -0.019 175.491 175.510 -0.000 0.000 1.077 299 N CA 0.104 53.152 53.050 -0.002 0.000 0.855 299 N CB 0.644 39.135 38.487 0.007 0.000 1.323 299 N HN 0.101 nan 8.380 nan 0.000 0.452 300 D N 1.081 121.477 120.400 -0.006 0.000 2.313 300 D HA 0.219 4.860 4.640 0.002 0.000 0.247 300 D C 0.116 176.415 176.300 -0.001 0.000 1.094 300 D CA -0.146 53.853 54.000 -0.002 0.000 0.925 300 D CB 1.941 42.740 40.800 -0.003 0.000 1.188 300 D HN -0.247 nan 8.370 nan 0.000 0.430 301 V N 1.265 121.181 119.914 0.003 0.000 2.607 301 V HA 0.541 4.662 4.120 0.002 0.000 0.289 301 V C 0.588 176.684 176.094 0.003 0.000 1.053 301 V CA -0.341 61.961 62.300 0.004 0.000 0.996 301 V CB 1.232 33.059 31.823 0.007 0.000 0.995 301 V HN 0.758 nan 8.190 nan 0.000 0.476 302 S N 0.000 115.702 115.700 0.003 0.000 2.498 302 S HA 0.000 4.471 4.470 0.002 0.000 0.327 302 S CA 0.000 58.202 58.200 0.003 0.000 1.107 302 S CB 0.000 63.201 63.200 0.002 0.000 0.593 302 S HN 0.000 nan 8.310 nan 0.000 0.517