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 1bq4_1_D DATA FIRST_RESID 1 DATA SEQUENCE PKLVLVRHGQ SEWNEKNLFT GWVDVKLSAK GQQEAARAGE LLKEKKVYPD DATA SEQUENCE VLYTSKLSRA IQTANIALEK ADRLWIPVNR SWRLNERHYG DLQGKDKAET DATA SEQUENCE LKKFGEEKFN TYRRSFDVPP PPIDASSPFS QKGDERYKYV DPNVLPETES DATA SEQUENCE LALVIDRLLP YWQDVIAKDL LSGKTVMIAA HGNSLRGLVK HLEGISDADI DATA SEQUENCE AKLNIPTGIP LVFELDENLK PSKPSYYLDP EAAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.346 177.300 0.076 0.000 1.155 1 P CA 0.000 63.128 63.100 0.047 0.000 0.800 1 P CB 0.000 31.720 31.700 0.033 0.000 0.726 2 K N 2.484 122.929 120.400 0.076 0.000 2.235 2 K HA 0.702 5.022 4.320 -0.000 0.000 0.266 2 K C -1.122 175.534 176.600 0.093 0.000 0.980 2 K CA -0.817 55.524 56.287 0.089 0.000 0.849 2 K CB 1.242 33.791 32.500 0.080 0.000 1.098 2 K HN 0.416 nan 8.250 nan 0.000 0.445 3 L N 4.404 125.699 121.223 0.120 0.000 2.354 3 L HA 0.582 4.922 4.340 -0.000 0.000 0.269 3 L C -1.677 175.255 176.870 0.103 0.000 1.005 3 L CA -0.605 54.316 54.840 0.134 0.000 0.819 3 L CB 2.170 44.344 42.059 0.192 0.000 1.311 3 L HN 0.391 nan 8.230 nan 0.000 0.423 4 V N 4.969 124.932 119.914 0.082 0.000 2.577 4 V HA 0.516 4.636 4.120 -0.000 0.000 0.303 4 V C -0.409 175.719 176.094 0.057 0.000 1.042 4 V CA -0.641 61.678 62.300 0.031 0.000 0.872 4 V CB 1.479 33.303 31.823 0.001 0.000 0.998 4 V HN 0.646 nan 8.190 nan 0.000 0.423 5 L N 4.510 125.760 121.223 0.045 0.000 2.329 5 L HA 0.790 5.130 4.340 -0.000 0.000 0.279 5 L C -0.848 176.041 176.870 0.032 0.000 1.014 5 L CA -0.885 53.986 54.840 0.051 0.000 0.814 5 L CB 2.052 44.158 42.059 0.078 0.000 1.257 5 L HN 0.413 nan 8.230 nan 0.000 0.424 6 V N 2.992 122.922 119.914 0.026 0.000 2.447 6 V HA 0.402 4.522 4.120 -0.000 0.000 0.292 6 V C -0.035 176.053 176.094 -0.009 0.000 1.021 6 V CA -0.638 61.674 62.300 0.020 0.000 0.850 6 V CB 1.647 33.483 31.823 0.022 0.000 1.005 6 V HN 0.743 nan 8.190 nan 0.000 0.426 7 R N 2.818 123.307 120.500 -0.017 0.000 2.500 7 R HA 0.481 4.821 4.340 -0.000 0.000 0.275 7 R C -0.046 176.209 176.300 -0.075 0.000 1.051 7 R CA -0.471 55.566 56.100 -0.104 0.000 1.088 7 R CB 0.832 31.074 30.300 -0.096 0.000 1.063 7 R HN 0.973 nan 8.270 nan 0.000 0.511 8 H N 0.405 119.480 119.070 0.009 0.000 2.495 8 H HA 0.548 5.103 4.556 -0.000 0.000 0.350 8 H C 0.305 175.660 175.328 0.044 0.000 1.202 8 H CA -0.512 55.548 56.048 0.021 0.000 1.322 8 H CB 0.891 30.667 29.762 0.024 0.000 1.544 8 H HN 0.701 nan 8.280 nan 0.000 0.565 9 G N -0.473 108.497 108.800 0.282 0.000 2.531 9 G HA2 0.203 4.163 3.960 -0.000 0.000 0.281 9 G HA3 0.203 4.163 3.960 -0.000 0.000 0.281 9 G C -0.702 174.349 174.900 0.251 0.000 1.382 9 G CA -1.110 44.109 45.100 0.199 0.000 1.045 9 G HN 0.747 nan 8.290 nan 0.000 0.533 10 Q N 0.136 120.022 119.800 0.142 0.000 2.269 10 Q HA 0.169 4.509 4.340 -0.000 0.000 0.300 10 Q C 0.871 176.930 176.000 0.098 0.000 1.070 10 Q CA 0.110 55.986 55.803 0.121 0.000 0.957 10 Q CB 0.592 29.376 28.738 0.077 0.000 1.131 10 Q HN 0.555 nan 8.270 nan 0.000 0.377 11 S N 1.985 117.741 115.700 0.095 0.000 2.686 11 S HA 0.104 4.574 4.470 -0.000 0.000 0.270 11 S C 0.880 175.522 174.600 0.070 0.000 1.194 11 S CA -0.579 57.639 58.200 0.030 0.000 0.990 11 S CB 1.082 64.271 63.200 -0.019 0.000 1.029 11 S HN 0.681 nan 8.310 nan 0.000 0.560 12 E N -0.180 120.057 120.200 0.061 0.000 2.058 12 E HA -0.155 4.194 4.350 -0.000 0.000 0.194 12 E C 1.411 178.167 176.600 0.260 0.000 0.997 12 E CA 1.643 58.125 56.400 0.136 0.000 0.801 12 E CB -0.243 29.542 29.700 0.141 0.000 0.746 12 E HN 0.791 nan 8.360 nan 0.000 0.450 13 W N 1.340 122.610 121.300 -0.051 0.000 2.465 13 W HA -0.059 4.601 4.660 -0.000 0.000 0.268 13 W C 1.878 178.347 176.519 -0.082 0.000 1.242 13 W CA 0.248 57.547 57.345 -0.076 0.000 1.248 13 W CB -0.777 28.622 29.460 -0.102 0.000 1.118 13 W HN 0.119 nan 8.180 nan 0.000 0.587 14 N N 0.517 119.309 118.700 0.154 0.000 2.550 14 N HA -0.143 4.597 4.740 -0.000 0.000 0.186 14 N C 1.362 176.883 175.510 0.018 0.000 1.110 14 N CA 0.917 54.006 53.050 0.065 0.000 0.912 14 N CB 0.095 38.632 38.487 0.083 0.000 0.968 14 N HN 0.365 nan 8.380 nan 0.000 0.448 15 E N 0.001 120.215 120.200 0.023 0.000 2.290 15 E HA 0.063 4.413 4.350 -0.000 0.000 0.197 15 E C 1.017 177.593 176.600 -0.041 0.000 0.948 15 E CA 0.152 56.551 56.400 -0.001 0.000 0.895 15 E CB 0.357 30.068 29.700 0.019 0.000 0.865 15 E HN 0.150 nan 8.360 nan 0.000 0.486 16 K N 0.777 121.137 120.400 -0.067 0.000 2.487 16 K HA 0.066 4.386 4.320 -0.000 0.000 0.192 16 K C 0.228 176.702 176.600 -0.210 0.000 1.027 16 K CA 0.294 56.495 56.287 -0.144 0.000 1.054 16 K CB -0.079 32.292 32.500 -0.215 0.000 0.824 16 K HN 0.153 nan 8.250 nan 0.000 0.510 17 N N 0.806 119.391 118.700 -0.193 0.000 2.776 17 N HA -0.174 4.566 4.740 -0.000 0.000 0.249 17 N C -1.182 174.097 175.510 -0.384 0.000 1.111 17 N CA -0.042 52.862 53.050 -0.242 0.000 0.711 17 N CB -0.821 37.556 38.487 -0.182 0.000 1.065 17 N HN 0.098 nan 8.380 nan 0.000 0.556 18 L N 0.560 121.519 121.223 -0.440 0.000 2.334 18 L HA 0.566 4.906 4.340 -0.000 0.000 0.273 18 L C 0.149 176.761 176.870 -0.430 0.000 1.013 18 L CA -0.882 53.622 54.840 -0.560 0.000 0.816 18 L CB 0.924 42.416 42.059 -0.944 0.000 1.278 18 L HN -0.088 nan 8.230 nan 0.000 0.431 19 F N 0.339 120.166 119.950 -0.205 0.000 2.456 19 F HA 0.157 4.684 4.527 -0.000 0.000 0.358 19 F C 1.336 177.122 175.800 -0.023 0.000 1.095 19 F CA 0.013 57.831 58.000 -0.305 0.000 1.216 19 F CB 1.171 39.837 39.000 -0.557 0.000 1.125 19 F HN 0.562 nan 8.300 nan 0.000 0.549 20 T N 0.964 115.628 114.554 0.184 0.000 2.980 20 T HA 0.288 4.638 4.350 -0.000 0.000 0.239 20 T C 1.656 176.424 174.700 0.113 0.000 1.011 20 T CA 0.492 62.721 62.100 0.215 0.000 1.171 20 T CB -0.570 68.354 68.868 0.094 0.000 0.873 20 T HN 0.938 nan 8.240 nan 0.000 0.431 21 G N 1.058 109.966 108.800 0.180 0.000 2.602 21 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.310 21 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.310 21 G C 0.421 175.442 174.900 0.202 0.000 1.183 21 G CA 0.562 45.826 45.100 0.273 0.000 0.979 21 G HN 0.464 nan 8.290 nan 0.000 0.545 22 W N 1.547 122.716 121.300 -0.217 0.000 3.345 22 W HA 0.507 5.167 4.660 -0.000 0.000 0.282 22 W C 1.139 177.588 176.519 -0.116 0.000 1.302 22 W CA 0.098 57.350 57.345 -0.155 0.000 1.724 22 W CB -0.459 28.896 29.460 -0.175 0.000 1.104 22 W HN 0.338 nan 8.180 nan 0.000 0.694 23 V N 1.383 121.292 119.914 -0.008 0.000 2.555 23 V HA -0.076 4.044 4.120 -0.000 0.000 0.286 23 V C 0.388 176.330 176.094 -0.254 0.000 1.044 23 V CA -0.243 61.961 62.300 -0.159 0.000 1.026 23 V CB 0.946 32.505 31.823 -0.440 0.000 0.981 23 V HN -0.198 nan 8.190 nan 0.000 0.480 24 D N 4.125 124.405 120.400 -0.201 0.000 2.688 24 D HA 0.171 4.810 4.640 -0.000 0.000 0.228 24 D C -0.124 176.008 176.300 -0.280 0.000 1.116 24 D CA 0.117 53.996 54.000 -0.201 0.000 1.023 24 D CB 0.099 40.823 40.800 -0.127 0.000 1.100 24 D HN 0.287 nan 8.370 nan 0.000 0.487 25 V N 3.073 122.740 119.914 -0.411 0.000 2.583 25 V HA 0.116 4.236 4.120 -0.000 0.000 0.287 25 V C 0.697 176.621 176.094 -0.285 0.000 1.051 25 V CA -0.498 61.507 62.300 -0.493 0.000 1.010 25 V CB 1.114 32.464 31.823 -0.787 0.000 0.988 25 V HN 0.364 nan 8.190 nan 0.000 0.478 26 K N 4.420 124.699 120.400 -0.201 0.000 2.154 26 K HA 0.538 4.858 4.320 -0.000 0.000 0.264 26 K C -0.467 176.071 176.600 -0.103 0.000 1.008 26 K CA -0.812 55.397 56.287 -0.129 0.000 0.937 26 K CB 0.829 33.280 32.500 -0.081 0.000 1.002 26 K HN 0.301 nan 8.250 nan 0.000 0.469 27 L N 1.933 123.102 121.223 -0.091 0.000 2.482 27 L HA 0.041 4.381 4.340 -0.000 0.000 0.273 27 L C 0.229 177.089 176.870 -0.017 0.000 1.228 27 L CA 0.894 55.699 54.840 -0.057 0.000 0.827 27 L CB 0.977 43.006 42.059 -0.049 0.000 1.099 27 L HN 1.071 nan 8.230 nan 0.000 0.494 28 S N 1.401 117.106 115.700 0.008 0.000 2.776 28 S HA 0.697 5.167 4.470 -0.000 0.000 0.306 28 S C 1.055 175.666 174.600 0.018 0.000 1.114 28 S CA -0.245 57.966 58.200 0.018 0.000 0.973 28 S CB 0.675 63.894 63.200 0.032 0.000 1.250 28 S HN 0.763 nan 8.310 nan 0.000 0.549 29 A N 1.089 123.921 122.820 0.019 0.000 1.884 29 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 29 A C 2.117 179.714 177.584 0.021 0.000 1.197 29 A CA 2.161 54.208 52.037 0.018 0.000 0.637 29 A CB -1.191 17.819 19.000 0.017 0.000 0.827 29 A HN 0.849 nan 8.150 nan 0.000 0.450 30 K N -0.850 119.564 120.400 0.025 0.000 2.148 30 K HA -0.071 4.249 4.320 -0.000 0.000 0.204 30 K C 2.030 178.650 176.600 0.035 0.000 1.050 30 K CA 1.072 57.375 56.287 0.027 0.000 0.942 30 K CB -0.438 32.078 32.500 0.027 0.000 0.724 30 K HN 0.437 nan 8.250 nan 0.000 0.446 31 G N 0.932 109.756 108.800 0.040 0.000 2.421 31 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.216 31 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.216 31 G C 1.208 176.132 174.900 0.041 0.000 1.171 31 G CA 0.441 45.573 45.100 0.053 0.000 0.775 31 G HN 0.408 nan 8.290 nan 0.000 0.543 32 Q N -0.310 119.506 119.800 0.026 0.000 2.436 32 Q HA 0.014 4.354 4.340 -0.000 0.000 0.209 32 Q C 2.458 178.470 176.000 0.021 0.000 0.965 32 Q CA 0.581 56.396 55.803 0.020 0.000 0.910 32 Q CB 0.049 28.794 28.738 0.012 0.000 0.980 32 Q HN 0.594 nan 8.270 nan 0.000 0.491 33 Q N 0.485 120.300 119.800 0.024 0.000 2.134 33 Q HA -0.074 4.266 4.340 -0.000 0.000 0.195 33 Q C 1.584 177.598 176.000 0.024 0.000 0.958 33 Q CA 0.658 56.474 55.803 0.022 0.000 0.840 33 Q CB 0.341 29.091 28.738 0.020 0.000 0.918 33 Q HN 0.389 nan 8.270 nan 0.000 0.467 34 E N 0.894 121.111 120.200 0.029 0.000 2.204 34 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 34 E C 1.840 178.460 176.600 0.033 0.000 0.990 34 E CA 0.873 57.291 56.400 0.030 0.000 0.821 34 E CB -0.088 29.634 29.700 0.035 0.000 0.750 34 E HN 0.299 nan 8.360 nan 0.000 0.477 35 A N 1.618 124.460 122.820 0.036 0.000 1.898 35 A HA -0.031 4.289 4.320 -0.000 0.000 0.216 35 A C 2.410 180.010 177.584 0.027 0.000 1.181 35 A CA 1.449 53.507 52.037 0.034 0.000 0.620 35 A CB -0.498 18.522 19.000 0.034 0.000 0.819 35 A HN 0.284 nan 8.150 nan 0.000 0.442 36 A N -0.515 122.320 122.820 0.024 0.000 2.015 36 A HA -0.075 4.244 4.320 -0.000 0.000 0.219 36 A C 2.137 179.735 177.584 0.024 0.000 1.163 36 A CA 1.879 53.929 52.037 0.022 0.000 0.646 36 A CB -0.350 18.663 19.000 0.020 0.000 0.806 36 A HN 0.428 nan 8.150 nan 0.000 0.448 37 R N 0.026 120.540 120.500 0.023 0.000 2.153 37 R HA 0.167 4.507 4.340 -0.000 0.000 0.218 37 R C 1.986 178.301 176.300 0.025 0.000 1.072 37 R CA 1.548 57.661 56.100 0.023 0.000 0.990 37 R CB -0.699 29.612 30.300 0.019 0.000 0.889 37 R HN 0.342 nan 8.270 nan 0.000 0.452 38 A N -0.424 122.412 122.820 0.027 0.000 1.897 38 A HA 0.085 4.405 4.320 -0.000 0.000 0.215 38 A C 2.313 179.913 177.584 0.027 0.000 1.181 38 A CA 1.336 53.390 52.037 0.029 0.000 0.620 38 A CB -1.228 17.790 19.000 0.031 0.000 0.821 38 A HN 0.473 nan 8.150 nan 0.000 0.443 39 G N -0.248 108.567 108.800 0.026 0.000 2.421 39 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.216 39 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.216 39 G C 1.409 176.330 174.900 0.036 0.000 1.171 39 G CA 1.056 46.173 45.100 0.029 0.000 0.775 39 G HN 0.635 nan 8.290 nan 0.000 0.543 40 E N 0.011 120.231 120.200 0.034 0.000 2.110 40 E HA -0.035 4.315 4.350 -0.000 0.000 0.193 40 E C 2.549 179.168 176.600 0.032 0.000 0.988 40 E CA 0.480 56.902 56.400 0.036 0.000 0.804 40 E CB -0.191 29.527 29.700 0.030 0.000 0.745 40 E HN 0.372 nan 8.360 nan 0.000 0.458 41 L N 0.547 121.787 121.223 0.027 0.000 2.083 41 L HA -0.208 4.132 4.340 -0.000 0.000 0.209 41 L C 2.364 179.242 176.870 0.012 0.000 1.083 41 L CA 0.849 55.704 54.840 0.024 0.000 0.752 41 L CB -0.256 41.822 42.059 0.031 0.000 0.899 41 L HN 0.191 nan 8.230 nan 0.000 0.433 42 L N -0.233 120.994 121.223 0.007 0.000 2.005 42 L HA -0.245 4.095 4.340 -0.000 0.000 0.207 42 L C 2.725 179.559 176.870 -0.060 0.000 1.072 42 L CA 1.462 56.286 54.840 -0.026 0.000 0.744 42 L CB -0.491 41.567 42.059 -0.002 0.000 0.895 42 L HN 0.255 nan 8.230 nan 0.000 0.433 43 K N 0.458 120.875 120.400 0.027 0.000 2.009 43 K HA -0.252 4.068 4.320 -0.000 0.000 0.210 43 K C 1.910 178.531 176.600 0.036 0.000 1.049 43 K CA 1.841 58.188 56.287 0.100 0.000 0.929 43 K CB -0.113 32.467 32.500 0.133 0.000 0.714 43 K HN 0.260 nan 8.250 nan 0.000 0.440 44 E N 0.356 120.571 120.200 0.025 0.000 2.021 44 E HA -0.201 4.149 4.350 -0.000 0.000 0.200 44 E C 1.690 178.282 176.600 -0.013 0.000 1.015 44 E CA 1.624 58.035 56.400 0.017 0.000 0.824 44 E CB 0.042 29.754 29.700 0.019 0.000 0.762 44 E HN 0.101 nan 8.360 nan 0.000 0.454 45 K N 0.737 121.118 120.400 -0.031 0.000 2.589 45 K HA -0.007 4.313 4.320 -0.000 0.000 0.192 45 K C -0.412 176.116 176.600 -0.119 0.000 1.029 45 K CA 0.310 56.572 56.287 -0.043 0.000 1.031 45 K CB 0.104 32.607 32.500 0.004 0.000 0.821 45 K HN 0.053 nan 8.250 nan 0.000 0.502 46 K N -0.575 119.692 120.400 -0.222 0.000 3.244 46 K HA -0.157 4.163 4.320 -0.000 0.000 0.270 46 K C -0.953 175.225 176.600 -0.703 0.000 1.016 46 K CA 0.357 56.339 56.287 -0.508 0.000 0.754 46 K CB -2.424 29.959 32.500 -0.195 0.000 1.326 46 K HN -0.055 nan 8.250 nan 0.000 0.465 47 V N 2.213 121.740 119.914 -0.644 0.000 2.293 47 V HA 0.232 4.352 4.120 -0.000 0.000 0.275 47 V C -0.208 175.671 176.094 -0.358 0.000 1.021 47 V CA -0.548 61.526 62.300 -0.376 0.000 0.815 47 V CB 0.281 32.026 31.823 -0.131 0.000 1.025 47 V HN 0.223 nan 8.190 nan 0.000 0.448 48 Y N 5.853 126.177 120.300 0.040 0.000 2.700 48 Y HA 0.372 4.922 4.550 -0.000 0.000 0.333 48 Y C -1.978 173.925 175.900 0.005 0.000 1.036 48 Y CA -2.839 55.276 58.100 0.025 0.000 1.287 48 Y CB 0.628 39.119 38.460 0.051 0.000 1.132 48 Y HN 0.495 nan 8.280 nan 0.000 0.510 49 P HA -0.073 nan 4.420 nan 0.000 0.266 49 P C 0.063 177.358 177.300 -0.009 0.000 1.193 49 P CA 0.407 63.525 63.100 0.031 0.000 0.770 49 P CB 1.016 32.706 31.700 -0.017 0.000 0.836 50 D N 0.269 120.670 120.400 0.000 0.000 2.392 50 D HA 0.121 4.761 4.640 -0.000 0.000 0.206 50 D C 0.193 176.451 176.300 -0.070 0.000 1.046 50 D CA 0.658 54.654 54.000 -0.008 0.000 0.865 50 D CB 0.796 41.630 40.800 0.057 0.000 0.969 50 D HN 0.135 nan 8.370 nan 0.000 0.509 51 V N 0.615 120.484 119.914 -0.074 0.000 3.167 51 V HA 0.464 4.583 4.120 -0.000 0.000 0.293 51 V C -2.209 173.800 176.094 -0.142 0.000 1.379 51 V CA -0.961 61.261 62.300 -0.129 0.000 1.019 51 V CB 2.624 34.387 31.823 -0.100 0.000 1.115 51 V HN -0.089 nan 8.190 nan 0.000 0.442 52 L N 5.244 126.307 121.223 -0.266 0.000 2.365 52 L HA 0.786 5.126 4.340 -0.000 0.000 0.273 52 L C -1.850 174.769 176.870 -0.418 0.000 1.000 52 L CA -0.071 54.638 54.840 -0.218 0.000 0.819 52 L CB 1.918 43.889 42.059 -0.147 0.000 1.284 52 L HN 0.699 nan 8.230 nan 0.000 0.418 53 Y N 2.547 122.862 120.300 0.025 0.000 2.376 53 Y HA 0.740 5.290 4.550 -0.000 0.000 0.340 53 Y C 0.298 176.230 175.900 0.053 0.000 0.965 53 Y CA -0.318 57.826 58.100 0.073 0.000 1.078 53 Y CB 2.337 40.866 38.460 0.116 0.000 1.193 53 Y HN 0.745 nan 8.280 nan 0.000 0.452 54 T N -1.835 112.816 114.554 0.162 0.000 2.865 54 T HA 0.632 4.982 4.350 -0.000 0.000 0.294 54 T C 0.014 174.757 174.700 0.071 0.000 1.119 54 T CA -0.898 61.250 62.100 0.080 0.000 1.007 54 T CB 1.251 70.133 68.868 0.023 0.000 1.225 54 T HN 0.578 nan 8.240 nan 0.000 0.515 55 S N 0.575 116.297 115.700 0.037 0.000 2.549 55 S HA 0.393 4.863 4.470 -0.000 0.000 0.260 55 S C 0.556 175.175 174.600 0.031 0.000 1.217 55 S CA -0.707 57.523 58.200 0.051 0.000 1.001 55 S CB 0.048 63.344 63.200 0.160 0.000 1.059 55 S HN 0.786 nan 8.310 nan 0.000 0.537 56 K N -0.138 120.272 120.400 0.018 0.000 2.455 56 K HA 0.401 4.721 4.320 -0.000 0.000 0.206 56 K C -0.882 175.672 176.600 -0.076 0.000 1.027 56 K CA -0.034 56.225 56.287 -0.047 0.000 1.113 56 K CB -0.065 32.383 32.500 -0.088 0.000 0.850 56 K HN 0.453 nan 8.250 nan 0.000 0.503 57 L N 0.648 121.872 121.223 0.001 0.000 2.282 57 L HA 0.211 4.551 4.340 -0.000 0.000 0.288 57 L C 1.286 178.145 176.870 -0.018 0.000 1.033 57 L CA -0.377 54.447 54.840 -0.028 0.000 0.807 57 L CB 1.813 43.856 42.059 -0.027 0.000 1.209 57 L HN 0.059 nan 8.230 nan 0.000 0.423 58 S N 2.376 118.032 115.700 -0.074 0.000 2.381 58 S HA -0.276 4.194 4.470 -0.000 0.000 0.230 58 S C 1.908 176.459 174.600 -0.081 0.000 1.052 58 S CA 2.228 60.382 58.200 -0.076 0.000 1.068 58 S CB -0.363 62.782 63.200 -0.093 0.000 0.918 58 S HN 0.776 nan 8.310 nan 0.000 0.448 59 R N 1.839 122.260 120.500 -0.132 0.000 2.133 59 R HA -0.099 4.241 4.340 -0.000 0.000 0.247 59 R C 2.130 178.337 176.300 -0.155 0.000 1.151 59 R CA 1.611 57.577 56.100 -0.224 0.000 0.971 59 R CB -0.620 29.382 30.300 -0.497 0.000 0.866 59 R HN 0.416 nan 8.270 nan 0.000 0.447 60 A N 1.079 123.871 122.820 -0.046 0.000 2.044 60 A HA 0.200 4.520 4.320 -0.000 0.000 0.213 60 A C 2.159 179.737 177.584 -0.011 0.000 1.169 60 A CA 0.227 52.266 52.037 0.003 0.000 0.724 60 A CB -0.057 18.887 19.000 -0.093 0.000 0.840 60 A HN 0.251 nan 8.150 nan 0.000 0.463 61 I N -0.600 119.959 120.570 -0.018 0.000 2.315 61 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 61 I C 2.714 178.818 176.117 -0.022 0.000 1.117 61 I CA 1.388 62.675 61.300 -0.021 0.000 1.404 61 I CB -0.316 37.667 38.000 -0.028 0.000 1.071 61 I HN 0.426 nan 8.210 nan 0.000 0.419 62 Q N 0.373 120.157 119.800 -0.026 0.000 2.050 62 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 62 Q C 2.243 178.239 176.000 -0.007 0.000 0.980 62 Q CA 2.240 58.030 55.803 -0.021 0.000 0.840 62 Q CB -0.014 28.704 28.738 -0.032 0.000 0.898 62 Q HN 0.451 nan 8.270 nan 0.000 0.424 63 T N 0.543 115.100 114.554 0.005 0.000 2.684 63 T HA -0.228 4.122 4.350 -0.000 0.000 0.267 63 T C 1.735 176.441 174.700 0.011 0.000 1.036 63 T CA 1.405 63.520 62.100 0.024 0.000 1.148 63 T CB -0.404 68.501 68.868 0.061 0.000 0.863 63 T HN 0.449 nan 8.240 nan 0.000 0.436 64 A N 1.874 124.695 122.820 0.001 0.000 1.877 64 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 64 A C 2.148 179.720 177.584 -0.019 0.000 1.186 64 A CA 1.990 54.020 52.037 -0.011 0.000 0.620 64 A CB -0.982 18.007 19.000 -0.019 0.000 0.822 64 A HN 0.643 nan 8.150 nan 0.000 0.443 65 N N -0.441 118.248 118.700 -0.019 0.000 2.149 65 N HA -0.131 4.609 4.740 -0.000 0.000 0.188 65 N C 1.626 177.130 175.510 -0.010 0.000 1.019 65 N CA 1.542 54.581 53.050 -0.018 0.000 0.857 65 N CB -0.283 38.194 38.487 -0.016 0.000 0.997 65 N HN 0.536 nan 8.380 nan 0.000 0.426 66 I N 0.615 121.184 120.570 -0.003 0.000 2.277 66 I HA -0.111 4.059 4.170 -0.000 0.000 0.243 66 I C 2.443 178.565 176.117 0.007 0.000 1.094 66 I CA 0.427 61.729 61.300 0.004 0.000 1.393 66 I CB -0.247 37.758 38.000 0.009 0.000 1.078 66 I HN 0.114 nan 8.210 nan 0.000 0.417 67 A N 0.930 123.754 122.820 0.007 0.000 1.933 67 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 67 A C 2.254 179.841 177.584 0.005 0.000 1.175 67 A CA 1.381 53.424 52.037 0.010 0.000 0.628 67 A CB -0.699 18.308 19.000 0.012 0.000 0.814 67 A HN 0.385 nan 8.150 nan 0.000 0.444 68 L N -0.919 120.297 121.223 -0.013 0.000 2.341 68 L HA -0.049 4.290 4.340 -0.000 0.000 0.214 68 L C 2.583 179.442 176.870 -0.018 0.000 1.115 68 L CA 0.948 55.770 54.840 -0.031 0.000 0.820 68 L CB -0.422 41.590 42.059 -0.077 0.000 0.944 68 L HN 0.512 nan 8.230 nan 0.000 0.452 69 E N 1.105 121.302 120.200 -0.005 0.000 2.072 69 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 69 E C 1.770 178.384 176.600 0.023 0.000 0.985 69 E CA 1.055 57.461 56.400 0.010 0.000 0.801 69 E CB 0.261 29.968 29.700 0.011 0.000 0.750 69 E HN 0.306 nan 8.360 nan 0.000 0.452 70 K N -0.153 120.262 120.400 0.024 0.000 2.365 70 K HA -0.001 4.319 4.320 -0.000 0.000 0.199 70 K C 1.737 178.367 176.600 0.050 0.000 1.045 70 K CA 0.798 57.106 56.287 0.034 0.000 0.962 70 K CB 0.080 32.599 32.500 0.031 0.000 0.759 70 K HN 0.104 nan 8.250 nan 0.000 0.469 71 A N 0.915 123.765 122.820 0.051 0.000 2.195 71 A HA -0.012 4.307 4.320 -0.000 0.000 0.210 71 A C -0.033 177.611 177.584 0.099 0.000 1.165 71 A CA 0.538 52.628 52.037 0.088 0.000 0.806 71 A CB 0.251 19.300 19.000 0.082 0.000 0.847 71 A HN 0.260 nan 8.150 nan 0.000 0.482 72 D N -1.962 118.477 120.400 0.065 0.000 2.876 72 D HA -0.126 4.514 4.640 -0.000 0.000 0.196 72 D C 0.441 176.800 176.300 0.099 0.000 1.014 72 D CA 0.945 54.996 54.000 0.084 0.000 1.012 72 D CB -1.061 39.792 40.800 0.089 0.000 1.080 72 D HN 0.582 nan 8.370 nan 0.000 0.438 73 R N 0.580 121.060 120.500 -0.035 0.000 2.893 73 R HA 0.169 4.509 4.340 -0.000 0.000 0.317 73 R C 1.557 177.591 176.300 -0.444 0.000 1.239 73 R CA -0.586 55.307 56.100 -0.345 0.000 1.128 73 R CB 0.206 30.315 30.300 -0.319 0.000 1.377 73 R HN 0.017 nan 8.270 nan 0.000 0.583 74 L N 1.378 122.497 121.223 -0.173 0.000 2.127 74 L HA -0.179 4.161 4.340 -0.000 0.000 0.211 74 L C 1.969 178.763 176.870 -0.127 0.000 1.089 74 L CA 1.626 56.410 54.840 -0.095 0.000 0.757 74 L CB -0.611 41.467 42.059 0.032 0.000 0.899 74 L HN 0.534 nan 8.230 nan 0.000 0.434 75 W N 0.791 122.085 121.300 -0.009 0.000 2.937 75 W HA 0.130 4.789 4.660 -0.000 0.000 0.245 75 W C 0.932 177.440 176.519 -0.019 0.000 1.306 75 W CA -0.655 56.682 57.345 -0.015 0.000 1.470 75 W CB -1.381 28.068 29.460 -0.017 0.000 1.132 75 W HN 0.130 nan 8.180 nan 0.000 0.675 76 I N 2.048 122.155 120.570 -0.770 0.000 2.754 76 I HA 0.233 4.403 4.170 -0.000 0.000 0.285 76 I C -1.584 174.405 176.117 -0.214 0.000 1.166 76 I CA -1.987 58.942 61.300 -0.619 0.000 1.417 76 I CB -0.250 37.285 38.000 -0.776 0.000 1.382 76 I HN -0.368 nan 8.210 nan 0.000 0.588 77 P HA 0.011 nan 4.420 nan 0.000 0.267 77 P C -0.696 176.504 177.300 -0.166 0.000 1.200 77 P CA -0.111 62.934 63.100 -0.091 0.000 0.772 77 P CB 1.122 32.785 31.700 -0.061 0.000 0.855 78 V N 3.542 123.370 119.914 -0.143 0.000 2.483 78 V HA 0.396 4.515 4.120 -0.000 0.000 0.297 78 V C -0.915 175.082 176.094 -0.161 0.000 1.027 78 V CA -0.670 61.529 62.300 -0.168 0.000 0.855 78 V CB 1.205 32.966 31.823 -0.104 0.000 0.995 78 V HN 0.490 nan 8.190 nan 0.000 0.424 79 N N 6.444 124.994 118.700 -0.249 0.000 2.269 79 N HA 0.642 5.382 4.740 -0.000 0.000 0.304 79 N C -1.203 174.324 175.510 0.028 0.000 1.072 79 N CA -0.685 52.291 53.050 -0.123 0.000 0.802 79 N CB 2.557 40.903 38.487 -0.236 0.000 1.348 79 N HN 0.645 nan 8.380 nan 0.000 0.484 80 R N 0.115 120.678 120.500 0.105 0.000 2.686 80 R HA 0.661 5.001 4.340 -0.000 0.000 0.283 80 R C -0.941 175.386 176.300 0.046 0.000 0.978 80 R CA -0.868 55.286 56.100 0.090 0.000 0.897 80 R CB 2.268 32.587 30.300 0.032 0.000 1.192 80 R HN 0.531 nan 8.270 nan 0.000 0.457 81 S N 1.279 116.933 115.700 -0.076 0.000 2.537 81 S HA 0.228 4.698 4.470 -0.000 0.000 0.270 81 S C 0.163 174.670 174.600 -0.155 0.000 1.142 81 S CA -0.938 57.115 58.200 -0.246 0.000 0.870 81 S CB 0.861 63.470 63.200 -0.985 0.000 1.112 81 S HN 0.856 nan 8.310 nan 0.000 0.466 82 W N 4.610 125.868 121.300 -0.071 0.000 2.525 82 W HA 0.026 4.686 4.660 -0.000 0.000 0.259 82 W C 0.810 177.305 176.519 -0.039 0.000 1.253 82 W CA 0.424 57.765 57.345 -0.007 0.000 1.262 82 W CB -0.583 28.963 29.460 0.144 0.000 1.122 82 W HN 0.688 nan 8.180 nan 0.000 0.607 83 R N 0.798 120.715 120.500 -0.971 0.000 2.276 83 R HA 0.082 4.422 4.340 -0.000 0.000 0.203 83 R C 2.079 178.155 176.300 -0.374 0.000 1.017 83 R CA 0.556 56.094 56.100 -0.937 0.000 1.010 83 R CB -0.208 29.497 30.300 -0.992 0.000 0.900 83 R HN 0.264 nan 8.270 nan 0.000 0.469 84 L N 0.517 121.590 121.223 -0.250 0.000 2.607 84 L HA 0.084 4.424 4.340 -0.000 0.000 0.228 84 L C 0.145 177.063 176.870 0.080 0.000 1.123 84 L CA -0.276 54.534 54.840 -0.049 0.000 0.890 84 L CB -0.078 41.978 42.059 -0.006 0.000 1.103 84 L HN 0.101 nan 8.230 nan 0.000 0.468 85 N N 0.966 119.704 118.700 0.063 0.000 2.231 85 N HA -0.062 4.678 4.740 -0.000 0.000 0.223 85 N C 0.193 175.840 175.510 0.230 0.000 1.329 85 N CA 0.159 53.269 53.050 0.099 0.000 0.889 85 N CB 0.344 38.714 38.487 -0.196 0.000 1.125 85 N HN 0.056 nan 8.380 nan 0.000 0.447 86 E N 0.269 120.500 120.200 0.052 0.000 2.345 86 E HA 0.103 4.453 4.350 -0.000 0.000 0.259 86 E C -0.191 176.604 176.600 0.325 0.000 1.117 86 E CA -0.542 55.916 56.400 0.098 0.000 0.913 86 E CB 0.658 30.241 29.700 -0.194 0.000 1.057 86 E HN 0.236 nan 8.360 nan 0.000 0.432 87 R N 2.278 122.926 120.500 0.247 0.000 2.570 87 R HA -0.040 4.300 4.340 -0.000 0.000 0.277 87 R C -0.345 176.090 176.300 0.225 0.000 1.039 87 R CA -0.070 56.137 56.100 0.178 0.000 1.065 87 R CB 0.164 30.465 30.300 0.001 0.000 0.964 87 R HN 0.665 nan 8.270 nan 0.000 0.428 88 H N 3.450 122.498 119.070 -0.036 0.000 2.683 88 H HA -0.030 4.526 4.556 -0.000 0.000 0.339 88 H C -0.400 174.806 175.328 -0.202 0.000 1.081 88 H CA 0.531 56.458 56.048 -0.203 0.000 1.432 88 H CB 0.629 30.016 29.762 -0.625 0.000 1.462 88 H HN 0.574 nan 8.280 nan 0.000 0.557 89 Y N 3.181 123.449 120.300 -0.053 0.000 2.571 89 Y HA 0.101 4.650 4.550 -0.000 0.000 0.275 89 Y C 1.723 177.586 175.900 -0.061 0.000 1.179 89 Y CA 0.602 58.645 58.100 -0.096 0.000 1.242 89 Y CB 0.248 38.651 38.460 -0.095 0.000 1.126 89 Y HN 1.081 nan 8.280 nan 0.000 0.524 90 G N 0.778 109.750 108.800 0.287 0.000 2.661 90 G HA2 -0.486 3.474 3.960 -0.000 0.000 0.327 90 G HA3 -0.486 3.474 3.960 -0.000 0.000 0.327 90 G C 0.673 175.648 174.900 0.125 0.000 1.320 90 G CA 0.960 46.152 45.100 0.154 0.000 0.997 90 G HN 0.391 nan 8.290 nan 0.000 0.543 91 D N 0.296 120.719 120.400 0.039 0.000 2.355 91 D HA 0.288 4.928 4.640 -0.000 0.000 0.253 91 D C 1.779 178.162 176.300 0.138 0.000 1.187 91 D CA 0.220 54.281 54.000 0.102 0.000 0.900 91 D CB -0.121 40.735 40.800 0.093 0.000 0.915 91 D HN 0.207 nan 8.370 nan 0.000 0.516 92 L N -0.167 121.120 121.223 0.107 0.000 2.858 92 L HA 0.236 4.576 4.340 -0.000 0.000 0.251 92 L C 0.427 177.419 176.870 0.204 0.000 1.149 92 L CA 0.111 55.013 54.840 0.103 0.000 0.955 92 L CB 0.279 42.206 42.059 -0.221 0.000 1.289 92 L HN -0.070 nan 8.230 nan 0.000 0.542 93 Q N 0.015 119.932 119.800 0.195 0.000 2.293 93 Q HA 0.416 4.756 4.340 -0.000 0.000 0.263 93 Q C 1.102 177.126 176.000 0.039 0.000 1.002 93 Q CA 0.657 56.562 55.803 0.171 0.000 0.910 93 Q CB 0.537 29.368 28.738 0.154 0.000 1.185 93 Q HN 0.366 nan 8.270 nan 0.000 0.401 94 G N 2.793 111.496 108.800 -0.163 0.000 2.176 94 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.253 94 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.253 94 G C -0.012 174.675 174.900 -0.355 0.000 0.979 94 G CA -0.179 44.432 45.100 -0.815 0.000 0.641 94 G HN 0.464 nan 8.290 nan 0.000 0.530 95 K N 0.747 121.114 120.400 -0.055 0.000 2.118 95 K HA 0.397 4.716 4.320 -0.000 0.000 0.254 95 K C -0.641 175.953 176.600 -0.009 0.000 0.961 95 K CA -0.747 55.578 56.287 0.063 0.000 0.876 95 K CB 1.407 34.049 32.500 0.237 0.000 1.077 95 K HN 0.212 nan 8.250 nan 0.000 0.440 96 D N 2.142 122.525 120.400 -0.028 0.000 2.351 96 D HA 0.010 4.650 4.640 -0.000 0.000 0.251 96 D C 0.377 176.696 176.300 0.030 0.000 1.137 96 D CA 0.145 54.085 54.000 -0.101 0.000 0.879 96 D CB 1.001 41.752 40.800 -0.081 0.000 1.181 96 D HN 0.400 nan 8.370 nan 0.000 0.448 97 K N 2.643 122.951 120.400 -0.153 0.000 2.103 97 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 97 K C 1.737 178.468 176.600 0.218 0.000 1.048 97 K CA 1.355 57.668 56.287 0.043 0.000 0.930 97 K CB 0.006 32.324 32.500 -0.304 0.000 0.716 97 K HN 0.463 nan 8.250 nan 0.000 0.444 98 A N 1.622 124.466 122.820 0.040 0.000 1.898 98 A HA -0.106 4.214 4.320 -0.000 0.000 0.214 98 A C 1.877 179.471 177.584 0.017 0.000 1.183 98 A CA 0.939 52.966 52.037 -0.018 0.000 0.622 98 A CB -0.109 18.864 19.000 -0.044 0.000 0.824 98 A HN 0.163 nan 8.150 nan 0.000 0.444 99 E N -0.408 119.825 120.200 0.056 0.000 2.274 99 E HA -0.093 4.257 4.350 -0.000 0.000 0.194 99 E C 1.784 178.470 176.600 0.144 0.000 0.996 99 E CA 1.254 57.692 56.400 0.065 0.000 0.840 99 E CB -0.254 29.476 29.700 0.049 0.000 0.772 99 E HN 0.556 nan 8.360 nan 0.000 0.491 100 T N 1.688 116.424 114.554 0.303 0.000 2.737 100 T HA -0.121 4.229 4.350 -0.000 0.000 0.265 100 T C 1.836 176.843 174.700 0.512 0.000 1.038 100 T CA 0.574 63.007 62.100 0.554 0.000 1.144 100 T CB -0.191 69.208 68.868 0.886 0.000 0.866 100 T HN 0.053 nan 8.240 nan 0.000 0.434 101 L N 1.518 122.881 121.223 0.233 0.000 2.079 101 L HA -0.041 4.299 4.340 -0.000 0.000 0.210 101 L C 2.024 178.891 176.870 -0.005 0.000 1.081 101 L CA 1.817 56.604 54.840 -0.087 0.000 0.752 101 L CB -0.517 41.231 42.059 -0.519 0.000 0.896 101 L HN 0.126 nan 8.230 nan 0.000 0.433 102 K N -0.957 119.437 120.400 -0.010 0.000 2.362 102 K HA -0.162 4.157 4.320 -0.000 0.000 0.200 102 K C 2.005 178.562 176.600 -0.072 0.000 1.046 102 K CA 0.942 57.208 56.287 -0.036 0.000 0.952 102 K CB 0.006 32.486 32.500 -0.033 0.000 0.753 102 K HN 0.319 nan 8.250 nan 0.000 0.466 103 K N -0.373 119.953 120.400 -0.123 0.000 2.244 103 K HA 0.068 4.388 4.320 -0.000 0.000 0.200 103 K C 1.261 177.576 176.600 -0.475 0.000 1.052 103 K CA 0.567 56.632 56.287 -0.369 0.000 0.980 103 K CB 0.315 32.444 32.500 -0.618 0.000 0.838 103 K HN -0.013 nan 8.250 nan 0.000 0.481 104 F N -0.078 119.919 119.950 0.079 0.000 2.453 104 F HA 0.298 4.825 4.527 -0.000 0.000 0.284 104 F C 1.040 176.842 175.800 0.004 0.000 1.065 104 F CA 0.383 58.407 58.000 0.041 0.000 1.411 104 F CB 0.580 39.606 39.000 0.043 0.000 1.131 104 F HN 0.120 nan 8.300 nan 0.000 0.582 105 G N 0.686 109.593 108.800 0.178 0.000 2.612 105 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.686 105 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.686 105 G C 0.132 175.084 174.900 0.085 0.000 1.274 105 G CA -0.139 45.005 45.100 0.074 0.000 0.849 105 G HN 0.201 nan 8.290 nan 0.000 0.595 106 E N 0.047 120.263 120.200 0.027 0.000 2.055 106 E HA -0.227 4.123 4.350 -0.000 0.000 0.209 106 E C 2.070 178.732 176.600 0.103 0.000 1.036 106 E CA 2.809 59.236 56.400 0.046 0.000 0.849 106 E CB -0.316 29.395 29.700 0.018 0.000 0.767 106 E HN 0.745 nan 8.360 nan 0.000 0.461 107 E N -0.268 119.966 120.200 0.056 0.000 2.021 107 E HA -0.285 4.065 4.350 -0.000 0.000 0.200 107 E C 1.977 178.573 176.600 -0.007 0.000 1.015 107 E CA 1.918 58.336 56.400 0.031 0.000 0.824 107 E CB -0.237 29.470 29.700 0.011 0.000 0.762 107 E HN 0.036 nan 8.360 nan 0.000 0.454 108 K N -0.380 119.985 120.400 -0.057 0.000 2.280 108 K HA -0.116 4.204 4.320 -0.000 0.000 0.202 108 K C 1.665 178.016 176.600 -0.414 0.000 1.047 108 K CA 1.021 57.136 56.287 -0.286 0.000 0.942 108 K CB -0.412 31.957 32.500 -0.218 0.000 0.739 108 K HN 0.264 nan 8.250 nan 0.000 0.457 109 F N -0.059 119.768 119.950 -0.206 0.000 2.262 109 F HA 0.043 4.570 4.527 -0.000 0.000 0.292 109 F C 1.428 177.215 175.800 -0.021 0.000 1.081 109 F CA 0.899 58.846 58.000 -0.087 0.000 1.355 109 F CB -0.068 38.977 39.000 0.075 0.000 1.069 109 F HN 0.040 nan 8.300 nan 0.000 0.506 110 N N -0.498 118.344 118.700 0.236 0.000 2.309 110 N HA -0.120 4.620 4.740 -0.000 0.000 0.182 110 N C 1.659 177.188 175.510 0.031 0.000 1.018 110 N CA 1.693 54.832 53.050 0.148 0.000 0.876 110 N CB -0.275 38.298 38.487 0.143 0.000 0.972 110 N HN 0.207 nan 8.380 nan 0.000 0.434 111 T N -0.475 114.064 114.554 -0.025 0.000 2.732 111 T HA -0.055 4.295 4.350 -0.000 0.000 0.261 111 T C 1.035 175.755 174.700 0.033 0.000 1.040 111 T CA 0.831 62.919 62.100 -0.019 0.000 1.145 111 T CB -0.250 68.584 68.868 -0.057 0.000 0.866 111 T HN 0.198 nan 8.240 nan 0.000 0.427 112 Y N 1.642 121.821 120.300 -0.200 0.000 2.483 112 Y HA 0.081 4.631 4.550 -0.000 0.000 0.291 112 Y C 2.429 178.129 175.900 -0.334 0.000 1.143 112 Y CA 0.198 58.109 58.100 -0.315 0.000 1.289 112 Y CB -0.419 37.771 38.460 -0.450 0.000 0.983 112 Y HN 0.157 nan 8.280 nan 0.000 0.556 113 R N -0.982 119.448 120.500 -0.117 0.000 2.167 113 R HA 0.156 4.496 4.340 -0.000 0.000 0.201 113 R C 1.618 177.908 176.300 -0.015 0.000 1.024 113 R CA 0.315 56.358 56.100 -0.095 0.000 1.053 113 R CB 0.312 30.528 30.300 -0.140 0.000 0.987 113 R HN 0.091 nan 8.270 nan 0.000 0.493 114 R N 0.561 121.065 120.500 0.007 0.000 2.509 114 R HA 0.151 4.491 4.340 -0.000 0.000 0.297 114 R C 0.155 176.489 176.300 0.056 0.000 0.951 114 R CA 0.021 56.146 56.100 0.043 0.000 1.103 114 R CB 1.269 31.608 30.300 0.064 0.000 1.283 114 R HN 0.070 nan 8.270 nan 0.000 0.534 115 S N -0.468 115.257 115.700 0.042 0.000 2.603 115 S HA 0.084 4.554 4.470 -0.000 0.000 0.268 115 S C 0.698 175.357 174.600 0.098 0.000 1.317 115 S CA -0.621 57.621 58.200 0.071 0.000 1.012 115 S CB 0.811 64.041 63.200 0.050 0.000 0.926 115 S HN 0.229 nan 8.310 nan 0.000 0.539 116 F N 1.404 121.340 119.950 -0.023 0.000 2.335 116 F HA 0.123 4.650 4.527 -0.000 0.000 0.296 116 F C 1.273 177.049 175.800 -0.040 0.000 1.091 116 F CA 1.183 59.166 58.000 -0.029 0.000 1.399 116 F CB 0.036 39.024 39.000 -0.019 0.000 1.067 116 F HN 0.733 nan 8.300 nan 0.000 0.520 117 D N -0.676 119.642 120.400 -0.136 0.000 2.500 117 D HA 0.133 4.773 4.640 -0.000 0.000 0.217 117 D C -0.400 175.816 176.300 -0.138 0.000 1.159 117 D CA 0.302 54.169 54.000 -0.222 0.000 0.828 117 D CB -0.532 40.217 40.800 -0.085 0.000 1.039 117 D HN 0.054 nan 8.370 nan 0.000 0.512 118 V N 3.160 123.019 119.914 -0.092 0.000 2.318 118 V HA 0.386 4.506 4.120 -0.000 0.000 0.271 118 V C -2.165 173.843 176.094 -0.143 0.000 1.030 118 V CA -1.365 60.896 62.300 -0.066 0.000 0.844 118 V CB 1.317 33.159 31.823 0.032 0.000 1.015 118 V HN 0.061 nan 8.190 nan 0.000 0.460 119 P HA 0.431 nan 4.420 nan 0.000 0.281 119 P C -2.818 174.161 177.300 -0.534 0.000 1.249 119 P CA -2.087 60.813 63.100 -0.333 0.000 0.810 119 P CB 1.137 32.661 31.700 -0.294 0.000 1.008 120 P HA 0.203 nan 4.420 nan 0.000 0.271 120 P C -2.282 174.575 177.300 -0.739 0.000 1.244 120 P CA -0.892 61.513 63.100 -1.159 0.000 0.793 120 P CB -1.231 30.012 31.700 -0.761 0.000 0.984 121 P HA 0.084 nan 4.420 nan 0.000 0.271 121 P C -2.226 174.948 177.300 -0.210 0.000 1.238 121 P CA -0.722 62.206 63.100 -0.288 0.000 0.794 121 P CB -0.901 30.733 31.700 -0.111 0.000 0.959 122 P HA 0.287 nan 4.420 nan 0.000 0.282 122 P C -0.751 176.513 177.300 -0.059 0.000 1.287 122 P CA -0.044 62.975 63.100 -0.136 0.000 0.792 122 P CB 0.940 32.559 31.700 -0.136 0.000 1.163 123 I N -0.114 120.432 120.570 -0.041 0.000 2.509 123 I HA 0.301 4.471 4.170 -0.000 0.000 0.293 123 I C -0.614 175.507 176.117 0.007 0.000 1.020 123 I CA -0.990 60.330 61.300 0.033 0.000 1.088 123 I CB 1.822 39.897 38.000 0.125 0.000 1.267 123 I HN 0.198 nan 8.210 nan 0.000 0.430 124 D N 5.030 125.442 120.400 0.021 0.000 2.351 124 D HA 0.312 4.952 4.640 -0.000 0.000 0.251 124 D C 1.109 177.415 176.300 0.009 0.000 1.137 124 D CA 0.406 54.408 54.000 0.003 0.000 0.879 124 D CB 1.925 42.727 40.800 0.004 0.000 1.181 124 D HN 0.630 nan 8.370 nan 0.000 0.448 125 A N 2.870 125.684 122.820 -0.008 0.000 2.009 125 A HA -0.247 4.073 4.320 -0.000 0.000 0.222 125 A C 2.182 179.769 177.584 0.004 0.000 1.175 125 A CA 2.053 54.089 52.037 -0.003 0.000 0.651 125 A CB -0.569 18.419 19.000 -0.020 0.000 0.815 125 A HN 0.585 nan 8.150 nan 0.000 0.459 126 S N -0.289 115.409 115.700 -0.003 0.000 2.399 126 S HA -0.041 4.428 4.470 -0.000 0.000 0.231 126 S C 1.341 175.928 174.600 -0.022 0.000 1.022 126 S CA 0.703 58.897 58.200 -0.011 0.000 0.983 126 S CB -0.418 62.774 63.200 -0.013 0.000 0.803 126 S HN 0.676 nan 8.310 nan 0.000 0.480 127 S N 2.209 117.901 115.700 -0.013 0.000 2.559 127 S HA 0.019 4.489 4.470 -0.000 0.000 0.282 127 S C -1.484 173.056 174.600 -0.099 0.000 1.336 127 S CA -0.904 57.269 58.200 -0.046 0.000 1.037 127 S CB 0.615 63.835 63.200 0.033 0.000 0.853 127 S HN 0.182 nan 8.310 nan 0.000 0.523 128 P HA 0.136 nan 4.420 nan 0.000 0.249 128 P C 0.088 177.230 177.300 -0.263 0.000 1.229 128 P CA 0.619 63.517 63.100 -0.336 0.000 0.788 128 P CB -0.163 31.218 31.700 -0.532 0.000 1.072 129 F N -0.875 119.146 119.950 0.119 0.000 2.698 129 F HA 0.255 4.781 4.527 -0.000 0.000 0.304 129 F C 0.971 176.848 175.800 0.128 0.000 1.108 129 F CA -0.567 57.520 58.000 0.144 0.000 1.263 129 F CB 0.712 39.825 39.000 0.188 0.000 1.013 129 F HN -0.173 nan 8.300 nan 0.000 0.532 130 S N 0.411 116.259 115.700 0.247 0.000 2.449 130 S HA 0.258 4.728 4.470 -0.000 0.000 0.310 130 S C 0.582 175.302 174.600 0.200 0.000 1.096 130 S CA -0.517 57.809 58.200 0.211 0.000 1.095 130 S CB 1.242 64.517 63.200 0.125 0.000 1.007 130 S HN 0.171 nan 8.310 nan 0.000 0.474 131 Q N 2.245 122.203 119.800 0.264 0.000 2.444 131 Q HA 0.179 4.518 4.340 -0.000 0.000 0.206 131 Q C 0.176 176.309 176.000 0.222 0.000 0.948 131 Q CA 0.319 56.309 55.803 0.311 0.000 0.946 131 Q CB -0.130 28.944 28.738 0.561 0.000 1.027 131 Q HN 0.545 nan 8.270 nan 0.000 0.513 132 K N 0.264 120.729 120.400 0.109 0.000 2.472 132 K HA 0.150 4.470 4.320 -0.000 0.000 0.280 132 K C 0.717 177.351 176.600 0.056 0.000 1.028 132 K CA 1.001 57.310 56.287 0.036 0.000 1.045 132 K CB -0.182 32.306 32.500 -0.020 0.000 0.902 132 K HN 0.355 nan 8.250 nan 0.000 0.478 133 G N 3.062 111.894 108.800 0.053 0.000 2.176 133 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.253 133 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.253 133 G C -0.411 174.527 174.900 0.062 0.000 0.979 133 G CA 0.134 45.256 45.100 0.037 0.000 0.641 133 G HN 0.728 nan 8.290 nan 0.000 0.530 134 D N 0.232 120.719 120.400 0.144 0.000 2.455 134 D HA 0.337 4.977 4.640 -0.000 0.000 0.241 134 D C 1.364 177.678 176.300 0.025 0.000 1.138 134 D CA 0.150 54.221 54.000 0.118 0.000 0.877 134 D CB 0.731 41.662 40.800 0.218 0.000 1.187 134 D HN 0.342 nan 8.370 nan 0.000 0.451 135 E N 2.320 122.489 120.200 -0.051 0.000 2.097 135 E HA -0.282 4.068 4.350 -0.000 0.000 0.196 135 E C 1.526 178.021 176.600 -0.176 0.000 1.000 135 E CA 0.919 57.254 56.400 -0.109 0.000 0.804 135 E CB 0.135 29.780 29.700 -0.092 0.000 0.740 135 E HN 0.465 nan 8.360 nan 0.000 0.454 136 R N -0.772 119.564 120.500 -0.274 0.000 2.357 136 R HA -0.124 4.216 4.340 -0.000 0.000 0.202 136 R C 0.250 176.245 176.300 -0.509 0.000 1.047 136 R CA 1.021 56.870 56.100 -0.417 0.000 1.034 136 R CB -0.205 29.739 30.300 -0.595 0.000 0.875 136 R HN 0.316 nan 8.270 nan 0.000 0.473 137 Y N 0.647 120.910 120.300 -0.061 0.000 2.738 137 Y HA 0.209 4.759 4.550 -0.000 0.000 0.249 137 Y C 0.814 176.634 175.900 -0.133 0.000 1.153 137 Y CA -0.851 57.201 58.100 -0.080 0.000 1.165 137 Y CB 0.967 39.387 38.460 -0.066 0.000 1.235 137 Y HN 0.102 nan 8.280 nan 0.000 0.559 138 K N -0.739 119.589 120.400 -0.121 0.000 2.525 138 K HA 0.005 4.325 4.320 -0.000 0.000 0.192 138 K C -0.201 176.172 176.600 -0.378 0.000 1.029 138 K CA 1.122 57.235 56.287 -0.290 0.000 1.029 138 K CB -0.189 32.049 32.500 -0.436 0.000 0.814 138 K HN 0.434 nan 8.250 nan 0.000 0.503 139 Y N 0.770 121.095 120.300 0.042 0.000 2.696 139 Y HA 0.255 4.805 4.550 -0.000 0.000 0.260 139 Y C -0.378 175.557 175.900 0.058 0.000 1.165 139 Y CA -1.116 57.011 58.100 0.045 0.000 1.189 139 Y CB 1.323 39.812 38.460 0.049 0.000 1.180 139 Y HN -0.175 nan 8.280 nan 0.000 0.538 140 V N -0.121 119.865 119.914 0.120 0.000 2.628 140 V HA 0.131 4.251 4.120 -0.000 0.000 0.306 140 V C -0.262 175.817 176.094 -0.025 0.000 1.045 140 V CA -1.283 61.043 62.300 0.045 0.000 0.905 140 V CB 1.803 33.517 31.823 -0.181 0.000 0.997 140 V HN 0.052 nan 8.190 nan 0.000 0.436 141 D N 5.343 125.742 120.400 -0.000 0.000 2.570 141 D HA 0.031 4.671 4.640 -0.000 0.000 0.243 141 D C -1.479 174.762 176.300 -0.097 0.000 1.171 141 D CA -1.091 52.897 54.000 -0.020 0.000 0.879 141 D CB 1.511 42.319 40.800 0.012 0.000 1.143 141 D HN 0.239 nan 8.370 nan 0.000 0.511 142 P HA -0.156 nan 4.420 nan 0.000 0.216 142 P C 1.002 178.218 177.300 -0.139 0.000 1.150 142 P CA 0.971 64.000 63.100 -0.117 0.000 0.843 142 P CB 0.142 31.797 31.700 -0.076 0.000 0.787 143 N N -0.686 117.954 118.700 -0.101 0.000 2.272 143 N HA -0.107 4.632 4.740 -0.000 0.000 0.185 143 N C 1.596 177.038 175.510 -0.113 0.000 1.014 143 N CA 0.903 53.897 53.050 -0.093 0.000 0.870 143 N CB -0.436 38.018 38.487 -0.054 0.000 0.975 143 N HN 0.065 nan 8.380 nan 0.000 0.433 144 V N 1.129 120.966 119.914 -0.129 0.000 3.235 144 V HA 0.031 4.151 4.120 -0.000 0.000 0.259 144 V C 0.298 176.243 176.094 -0.249 0.000 1.133 144 V CA 0.248 62.481 62.300 -0.112 0.000 1.128 144 V CB -0.084 31.746 31.823 0.013 0.000 0.757 144 V HN 0.059 nan 8.190 nan 0.000 0.469 145 L N 4.391 125.373 121.223 -0.401 0.000 2.678 145 L HA 0.235 4.575 4.340 -0.000 0.000 0.276 145 L C -1.625 174.957 176.870 -0.480 0.000 1.142 145 L CA -1.717 52.801 54.840 -0.536 0.000 0.961 145 L CB -0.370 41.406 42.059 -0.471 0.000 1.291 145 L HN 0.257 nan 8.230 nan 0.000 0.476 146 P HA -0.031 nan 4.420 nan 0.000 0.265 146 P C -0.116 176.655 177.300 -0.882 0.000 1.187 146 P CA 0.032 62.774 63.100 -0.597 0.000 0.766 146 P CB 0.889 32.249 31.700 -0.568 0.000 0.820 147 E N -0.089 119.679 120.200 -0.720 0.000 2.558 147 E HA 0.186 4.536 4.350 -0.000 0.000 0.205 147 E C 0.140 176.322 176.600 -0.697 0.000 1.006 147 E CA -0.117 55.847 56.400 -0.728 0.000 0.961 147 E CB 0.620 30.102 29.700 -0.365 0.000 1.044 147 E HN 0.551 nan 8.360 nan 0.000 0.465 148 T N -1.011 113.064 114.554 -0.799 0.000 2.631 148 T HA 0.169 4.518 4.350 -0.000 0.000 0.294 148 T C -1.961 172.507 174.700 -0.386 0.000 1.881 148 T CA -0.666 61.175 62.100 -0.433 0.000 0.964 148 T CB 1.167 69.851 68.868 -0.307 0.000 1.962 148 T HN 0.073 nan 8.240 nan 0.000 0.496 149 E N -0.492 119.531 120.200 -0.295 0.000 2.417 149 E HA 0.551 4.901 4.350 -0.000 0.000 0.280 149 E C -1.700 174.729 176.600 -0.285 0.000 1.112 149 E CA -0.669 55.578 56.400 -0.255 0.000 0.863 149 E CB 1.856 31.450 29.700 -0.177 0.000 1.346 149 E HN 0.857 nan 8.360 nan 0.000 0.443 150 S N -0.018 115.525 115.700 -0.261 0.000 2.661 150 S HA 0.412 4.882 4.470 -0.000 0.000 0.285 150 S C 0.266 174.697 174.600 -0.282 0.000 1.138 150 S CA -0.784 57.240 58.200 -0.294 0.000 0.855 150 S CB 1.482 64.490 63.200 -0.319 0.000 1.136 150 S HN 0.529 nan 8.310 nan 0.000 0.484 151 L N 1.443 122.490 121.223 -0.293 0.000 2.131 151 L HA 0.151 4.491 4.340 -0.000 0.000 0.210 151 L C 2.582 179.231 176.870 -0.367 0.000 1.092 151 L CA 2.353 57.064 54.840 -0.214 0.000 0.759 151 L CB -1.227 40.817 42.059 -0.025 0.000 0.903 151 L HN 0.966 nan 8.230 nan 0.000 0.435 152 A N -0.745 121.541 122.820 -0.890 0.000 1.883 152 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 152 A C 2.179 179.564 177.584 -0.332 0.000 1.186 152 A CA 2.098 53.583 52.037 -0.920 0.000 0.624 152 A CB -0.891 17.449 19.000 -1.100 0.000 0.822 152 A HN 0.407 nan 8.150 nan 0.000 0.444 153 L N -0.716 120.336 121.223 -0.285 0.000 2.109 153 L HA -0.067 4.273 4.340 -0.000 0.000 0.207 153 L C 2.549 179.361 176.870 -0.097 0.000 1.086 153 L CA 1.229 55.972 54.840 -0.161 0.000 0.760 153 L CB -0.493 41.464 42.059 -0.170 0.000 0.910 153 L HN 0.193 nan 8.230 nan 0.000 0.437 154 V N -0.231 119.624 119.914 -0.098 0.000 2.295 154 V HA -0.317 3.803 4.120 -0.000 0.000 0.246 154 V C 2.368 178.438 176.094 -0.041 0.000 1.049 154 V CA 2.049 64.329 62.300 -0.035 0.000 1.024 154 V CB -0.338 31.481 31.823 -0.008 0.000 0.648 154 V HN 0.347 nan 8.190 nan 0.000 0.447 155 I N 0.078 120.623 120.570 -0.041 0.000 2.264 155 I HA -0.239 3.930 4.170 -0.000 0.000 0.248 155 I C 2.163 178.256 176.117 -0.040 0.000 1.111 155 I CA 1.544 62.828 61.300 -0.027 0.000 1.382 155 I CB -0.584 37.437 38.000 0.036 0.000 1.060 155 I HN 0.340 nan 8.210 nan 0.000 0.418 156 D N 1.094 121.472 120.400 -0.038 0.000 2.144 156 D HA -0.149 4.491 4.640 -0.000 0.000 0.200 156 D C 2.228 178.511 176.300 -0.028 0.000 0.978 156 D CA 1.204 55.188 54.000 -0.026 0.000 0.833 156 D CB -0.157 40.628 40.800 -0.025 0.000 0.961 156 D HN 0.462 nan 8.370 nan 0.000 0.470 157 R N 0.365 120.839 120.500 -0.045 0.000 2.161 157 R HA 0.137 4.477 4.340 -0.000 0.000 0.213 157 R C 2.155 178.348 176.300 -0.179 0.000 1.055 157 R CA 0.402 56.449 56.100 -0.089 0.000 0.996 157 R CB -0.900 29.352 30.300 -0.079 0.000 0.901 157 R HN 0.177 nan 8.270 nan 0.000 0.456 158 L N 0.261 121.408 121.223 -0.128 0.000 2.049 158 L HA 0.105 4.445 4.340 -0.000 0.000 0.203 158 L C 1.978 178.843 176.870 -0.008 0.000 1.074 158 L CA 1.086 55.868 54.840 -0.096 0.000 0.749 158 L CB -0.227 41.790 42.059 -0.070 0.000 0.907 158 L HN 0.198 nan 8.230 nan 0.000 0.439 159 L N 0.102 121.304 121.223 -0.036 0.000 2.030 159 L HA -0.264 4.076 4.340 -0.000 0.000 0.222 159 L C -0.203 176.702 176.870 0.058 0.000 1.082 159 L CA 2.060 56.886 54.840 -0.023 0.000 0.785 159 L CB -2.221 39.785 42.059 -0.088 0.000 0.895 159 L HN 0.294 nan 8.230 nan 0.000 0.439 160 P HA -0.221 nan 4.420 nan 0.000 0.219 160 P C 1.247 178.583 177.300 0.060 0.000 1.146 160 P CA 1.406 64.530 63.100 0.040 0.000 0.808 160 P CB -0.058 31.668 31.700 0.042 0.000 0.779 161 Y N -1.385 118.879 120.300 -0.061 0.000 2.365 161 Y HA -0.070 4.480 4.550 -0.000 0.000 0.293 161 Y C 2.231 178.070 175.900 -0.101 0.000 1.119 161 Y CA 0.813 58.864 58.100 -0.083 0.000 1.203 161 Y CB -0.725 37.670 38.460 -0.109 0.000 1.026 161 Y HN 0.032 nan 8.280 nan 0.000 0.549 162 W N 1.154 122.346 121.300 -0.181 0.000 2.378 162 W HA -0.216 4.444 4.660 0.000 0.000 0.313 162 W C 1.794 178.163 176.519 -0.250 0.000 1.197 162 W CA 2.028 59.213 57.345 -0.267 0.000 1.304 162 W CB -0.480 28.843 29.460 -0.228 0.000 1.148 162 W HN 0.170 nan 8.180 nan 0.000 0.494 163 Q N 0.256 119.925 119.800 -0.218 0.000 2.045 163 Q HA -0.258 4.082 4.340 -0.000 0.000 0.206 163 Q C 1.776 177.608 176.000 -0.280 0.000 0.991 163 Q CA 2.604 58.272 55.803 -0.225 0.000 0.851 163 Q CB -0.266 28.441 28.738 -0.051 0.000 0.911 163 Q HN 0.175 nan 8.270 nan 0.000 0.418 164 D N -1.404 118.858 120.400 -0.229 0.000 2.269 164 D HA -0.031 4.609 4.640 -0.000 0.000 0.220 164 D C 1.881 178.011 176.300 -0.283 0.000 0.962 164 D CA 0.783 54.661 54.000 -0.204 0.000 0.884 164 D CB 0.182 40.918 40.800 -0.106 0.000 1.023 164 D HN 0.053 nan 8.370 nan 0.000 0.484 165 V N 0.734 120.398 119.914 -0.417 0.000 2.436 165 V HA 0.018 4.138 4.120 -0.000 0.000 0.240 165 V C 2.449 178.154 176.094 -0.649 0.000 1.040 165 V CA 0.570 62.558 62.300 -0.520 0.000 1.052 165 V CB -0.236 31.172 31.823 -0.691 0.000 0.707 165 V HN 0.088 nan 8.190 nan 0.000 0.469 166 I N 1.113 121.126 120.570 -0.928 0.000 2.142 166 I HA -0.214 3.956 4.170 -0.000 0.000 0.240 166 I C 2.782 178.431 176.117 -0.780 0.000 1.078 166 I CA 1.610 62.300 61.300 -1.017 0.000 1.343 166 I CB -0.594 36.847 38.000 -0.931 0.000 1.046 166 I HN 0.296 nan 8.210 nan 0.000 0.405 167 A N 0.859 123.136 122.820 -0.906 0.000 1.986 167 A HA -0.311 4.009 4.320 -0.000 0.000 0.220 167 A C 2.310 179.658 177.584 -0.394 0.000 1.171 167 A CA 2.245 53.847 52.037 -0.725 0.000 0.640 167 A CB -0.629 17.924 19.000 -0.746 0.000 0.811 167 A HN 0.414 nan 8.150 nan 0.000 0.451 168 K N -0.348 119.862 120.400 -0.318 0.000 2.020 168 K HA -0.240 4.080 4.320 -0.000 0.000 0.212 168 K C 1.438 177.957 176.600 -0.135 0.000 1.050 168 K CA 2.041 58.218 56.287 -0.185 0.000 0.929 168 K CB -0.239 32.176 32.500 -0.141 0.000 0.714 168 K HN 0.381 nan 8.250 nan 0.000 0.443 169 D N 0.266 120.592 120.400 -0.124 0.000 2.097 169 D HA -0.129 4.511 4.640 -0.000 0.000 0.197 169 D C 1.906 178.166 176.300 -0.066 0.000 0.984 169 D CA 0.700 54.671 54.000 -0.048 0.000 0.826 169 D CB -0.150 40.680 40.800 0.050 0.000 0.973 169 D HN 0.105 nan 8.370 nan 0.000 0.460 170 L N 0.653 121.794 121.223 -0.138 0.000 1.989 170 L HA -0.111 4.229 4.340 -0.000 0.000 0.211 170 L C 2.474 179.292 176.870 -0.087 0.000 1.071 170 L CA 1.278 56.048 54.840 -0.117 0.000 0.749 170 L CB -1.178 40.755 42.059 -0.210 0.000 0.890 170 L HN 0.110 nan 8.230 nan 0.000 0.431 171 L N -1.434 119.717 121.223 -0.120 0.000 2.141 171 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 171 L C 2.375 179.215 176.870 -0.051 0.000 1.094 171 L CA 0.764 55.555 54.840 -0.081 0.000 0.763 171 L CB -0.465 41.534 42.059 -0.100 0.000 0.908 171 L HN 0.180 nan 8.230 nan 0.000 0.437 172 S N -0.578 115.092 115.700 -0.050 0.000 2.442 172 S HA -0.039 4.431 4.470 -0.000 0.000 0.236 172 S C 1.571 176.166 174.600 -0.008 0.000 1.007 172 S CA 1.144 59.329 58.200 -0.025 0.000 0.965 172 S CB 0.061 63.249 63.200 -0.020 0.000 0.773 172 S HN 0.720 nan 8.310 nan 0.000 0.504 173 G N 0.446 109.242 108.800 -0.006 0.000 2.296 173 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.188 173 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.188 173 G C -0.088 174.828 174.900 0.026 0.000 1.000 173 G CA -0.552 44.555 45.100 0.012 0.000 0.672 173 G HN 0.328 nan 8.290 nan 0.000 0.483 174 K N 1.189 121.604 120.400 0.026 0.000 2.219 174 K HA 0.502 4.822 4.320 -0.000 0.000 0.258 174 K C -0.163 176.466 176.600 0.049 0.000 1.008 174 K CA 0.093 56.406 56.287 0.043 0.000 0.928 174 K CB 0.377 32.904 32.500 0.044 0.000 0.983 174 K HN 0.102 nan 8.250 nan 0.000 0.484 175 T N 1.248 115.840 114.554 0.063 0.000 2.749 175 T HA 0.299 4.649 4.350 -0.000 0.000 0.287 175 T C -0.145 174.598 174.700 0.071 0.000 0.970 175 T CA -0.652 61.488 62.100 0.068 0.000 0.980 175 T CB 0.832 69.746 68.868 0.075 0.000 0.924 175 T HN 0.170 nan 8.240 nan 0.000 0.456 176 V N 5.006 124.972 119.914 0.087 0.000 2.483 176 V HA 0.504 4.624 4.120 -0.000 0.000 0.295 176 V C -0.021 176.151 176.094 0.130 0.000 1.035 176 V CA -0.862 61.518 62.300 0.133 0.000 0.896 176 V CB 1.717 33.631 31.823 0.152 0.000 0.986 176 V HN 0.846 nan 8.190 nan 0.000 0.447 177 M N 6.047 125.728 119.600 0.135 0.000 2.167 177 M HA 0.612 5.092 4.480 -0.000 0.000 0.333 177 M C -1.399 174.994 176.300 0.154 0.000 1.030 177 M CA -0.363 54.998 55.300 0.101 0.000 0.963 177 M CB 1.078 33.702 32.600 0.041 0.000 1.589 177 M HN 0.538 nan 8.290 nan 0.000 0.431 178 I N 3.676 124.329 120.570 0.139 0.000 2.525 178 I HA 0.648 4.818 4.170 -0.000 0.000 0.301 178 I C -0.209 175.955 176.117 0.077 0.000 0.992 178 I CA -0.846 60.546 61.300 0.153 0.000 1.162 178 I CB 2.065 40.149 38.000 0.140 0.000 1.332 178 I HN 0.791 nan 8.210 nan 0.000 0.458 179 A N 4.216 127.069 122.820 0.054 0.000 2.815 179 A HA 0.799 5.119 4.320 -0.000 0.000 0.318 179 A C -0.147 177.388 177.584 -0.082 0.000 1.186 179 A CA -0.159 51.874 52.037 -0.006 0.000 0.754 179 A CB 0.699 19.700 19.000 0.001 0.000 1.151 179 A HN 0.874 nan 8.150 nan 0.000 0.452 180 A N 1.678 124.411 122.820 -0.144 0.000 2.939 180 A HA 0.904 5.224 4.320 -0.000 0.000 0.207 180 A C 0.449 177.573 177.584 -0.767 0.000 1.881 180 A CA 0.118 51.952 52.037 -0.338 0.000 1.796 180 A CB 0.529 19.477 19.000 -0.086 0.000 1.411 180 A HN 0.740 nan 8.150 nan 0.000 0.422 181 H N -3.286 115.813 119.070 0.048 0.000 2.928 181 H HA 0.383 4.939 4.556 -0.000 0.000 0.285 181 H C 1.192 176.503 175.328 -0.028 0.000 1.438 181 H CA -0.132 55.911 56.048 -0.009 0.000 1.176 181 H CB 0.715 30.546 29.762 0.115 0.000 1.864 181 H HN 0.594 nan 8.280 nan 0.000 0.567 182 G N 0.320 109.184 108.800 0.107 0.000 2.433 182 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.216 182 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.216 182 G C 1.189 176.149 174.900 0.100 0.000 1.186 182 G CA 0.688 45.834 45.100 0.078 0.000 0.779 182 G HN 0.463 nan 8.290 nan 0.000 0.543 183 N N 1.154 119.933 118.700 0.132 0.000 2.022 183 N HA -0.149 4.591 4.740 -0.000 0.000 0.194 183 N C 2.791 178.353 175.510 0.087 0.000 1.057 183 N CA 2.007 55.120 53.050 0.105 0.000 0.849 183 N CB -0.745 37.804 38.487 0.103 0.000 1.044 183 N HN 0.395 nan 8.380 nan 0.000 0.424 184 S N 1.569 117.334 115.700 0.109 0.000 2.380 184 S HA -0.120 4.350 4.470 -0.000 0.000 0.229 184 S C 2.180 176.796 174.600 0.027 0.000 1.043 184 S CA 1.004 59.246 58.200 0.070 0.000 1.038 184 S CB -0.769 62.492 63.200 0.102 0.000 0.872 184 S HN 0.255 nan 8.310 nan 0.000 0.456 185 L N 0.460 121.703 121.223 0.034 0.000 2.179 185 L HA 0.089 4.429 4.340 -0.000 0.000 0.208 185 L C 3.069 179.943 176.870 0.006 0.000 1.096 185 L CA 0.911 55.754 54.840 0.005 0.000 0.779 185 L CB -0.348 41.720 42.059 0.015 0.000 0.922 185 L HN 0.302 nan 8.230 nan 0.000 0.443 186 R N -0.203 120.317 120.500 0.034 0.000 2.090 186 R HA -0.048 4.292 4.340 -0.000 0.000 0.228 186 R C 2.331 178.646 176.300 0.025 0.000 1.110 186 R CA 1.086 57.210 56.100 0.041 0.000 0.973 186 R CB -0.464 29.875 30.300 0.064 0.000 0.869 186 R HN 0.349 nan 8.270 nan 0.000 0.440 187 G N 1.321 110.138 108.800 0.028 0.000 2.422 187 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 187 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 187 G C 1.302 176.175 174.900 -0.044 0.000 1.146 187 G CA 0.310 45.425 45.100 0.026 0.000 0.769 187 G HN 0.136 nan 8.290 nan 0.000 0.547 188 L N 0.825 121.984 121.223 -0.108 0.000 2.044 188 L HA 0.084 4.424 4.340 -0.000 0.000 0.205 188 L C 2.932 179.637 176.870 -0.276 0.000 1.075 188 L CA 1.276 55.962 54.840 -0.255 0.000 0.747 188 L CB -0.617 41.257 42.059 -0.309 0.000 0.903 188 L HN 0.074 nan 8.230 nan 0.000 0.435 189 V N 0.240 120.044 119.914 -0.184 0.000 2.392 189 V HA -0.332 3.788 4.120 -0.000 0.000 0.249 189 V C 2.647 178.679 176.094 -0.102 0.000 1.059 189 V CA 2.071 64.288 62.300 -0.138 0.000 1.051 189 V CB -0.881 30.966 31.823 0.040 0.000 0.658 189 V HN 0.554 nan 8.190 nan 0.000 0.455 190 K N -0.003 120.361 120.400 -0.061 0.000 2.032 190 K HA -0.304 4.016 4.320 -0.000 0.000 0.209 190 K C 2.252 178.799 176.600 -0.088 0.000 1.048 190 K CA 2.365 58.622 56.287 -0.051 0.000 0.927 190 K CB -0.321 32.173 32.500 -0.009 0.000 0.712 190 K HN 0.691 nan 8.250 nan 0.000 0.441 191 H N 0.383 119.345 119.070 -0.180 0.000 2.326 191 H HA -0.032 4.524 4.556 -0.000 0.000 0.301 191 H C 1.962 177.141 175.328 -0.248 0.000 1.081 191 H CA 1.975 57.897 56.048 -0.210 0.000 1.334 191 H CB -0.202 29.390 29.762 -0.283 0.000 1.385 191 H HN 0.154 nan 8.280 nan 0.000 0.504 192 L N -0.101 120.849 121.223 -0.455 0.000 2.042 192 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 192 L C 1.835 178.518 176.870 -0.311 0.000 1.076 192 L CA 1.926 56.467 54.840 -0.498 0.000 0.749 192 L CB -0.223 41.417 42.059 -0.697 0.000 0.893 192 L HN 0.426 nan 8.230 nan 0.000 0.432 193 E N -1.192 118.893 120.200 -0.192 0.000 2.498 193 E HA 0.148 4.498 4.350 -0.000 0.000 0.203 193 E C 0.988 177.531 176.600 -0.094 0.000 1.013 193 E CA 0.411 56.760 56.400 -0.086 0.000 0.927 193 E CB 0.793 30.503 29.700 0.016 0.000 1.012 193 E HN 0.433 nan 8.360 nan 0.000 0.482 194 G N 1.883 110.601 108.800 -0.137 0.000 2.147 194 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.244 194 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.244 194 G C 0.186 175.033 174.900 -0.088 0.000 1.005 194 G CA -0.114 44.919 45.100 -0.112 0.000 0.713 194 G HN 0.228 nan 8.290 nan 0.000 0.515 195 I N 2.240 122.760 120.570 -0.083 0.000 2.668 195 I HA 0.189 4.359 4.170 -0.000 0.000 0.285 195 I C 1.431 177.476 176.117 -0.120 0.000 1.168 195 I CA 0.449 61.701 61.300 -0.079 0.000 1.424 195 I CB 0.687 38.653 38.000 -0.057 0.000 1.377 195 I HN 0.391 nan 8.210 nan 0.000 0.560 196 S N 3.317 118.943 115.700 -0.123 0.000 2.562 196 S HA 0.048 4.518 4.470 -0.000 0.000 0.281 196 S C 0.733 175.171 174.600 -0.270 0.000 1.333 196 S CA -0.808 57.292 58.200 -0.166 0.000 1.052 196 S CB 1.157 64.288 63.200 -0.115 0.000 0.884 196 S HN 0.620 nan 8.310 nan 0.000 0.506 197 D N 2.626 122.791 120.400 -0.391 0.000 2.242 197 D HA -0.223 4.417 4.640 -0.000 0.000 0.190 197 D C 1.735 177.782 176.300 -0.423 0.000 1.012 197 D CA 2.431 56.027 54.000 -0.673 0.000 0.875 197 D CB -0.361 40.179 40.800 -0.433 0.000 0.922 197 D HN 0.812 nan 8.370 nan 0.000 0.448 198 A N -1.080 121.615 122.820 -0.208 0.000 2.308 198 A HA 0.134 4.454 4.320 -0.000 0.000 0.217 198 A C 1.255 178.795 177.584 -0.072 0.000 1.216 198 A CA 0.337 52.313 52.037 -0.102 0.000 0.864 198 A CB 0.265 19.231 19.000 -0.057 0.000 0.902 198 A HN 0.059 nan 8.150 nan 0.000 0.499 199 D N -1.241 119.103 120.400 -0.093 0.000 2.392 199 D HA 0.083 4.723 4.640 -0.000 0.000 0.206 199 D C 1.413 177.689 176.300 -0.040 0.000 1.046 199 D CA 0.029 53.996 54.000 -0.055 0.000 0.865 199 D CB 0.176 40.943 40.800 -0.056 0.000 0.969 199 D HN 0.295 nan 8.370 nan 0.000 0.509 200 I N 0.600 121.134 120.570 -0.060 0.000 2.756 200 I HA -0.073 4.097 4.170 -0.000 0.000 0.262 200 I C 1.871 178.003 176.117 0.025 0.000 1.225 200 I CA 0.613 61.900 61.300 -0.020 0.000 1.472 200 I CB -0.157 37.823 38.000 -0.034 0.000 1.094 200 I HN -0.027 nan 8.210 nan 0.000 0.454 201 A N 0.442 123.280 122.820 0.031 0.000 1.902 201 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 201 A C 2.168 179.780 177.584 0.045 0.000 1.181 201 A CA 1.428 53.496 52.037 0.051 0.000 0.623 201 A CB -0.508 18.522 19.000 0.051 0.000 0.818 201 A HN 0.331 nan 8.150 nan 0.000 0.443 202 K N -0.614 119.805 120.400 0.032 0.000 2.280 202 K HA -0.040 4.280 4.320 -0.000 0.000 0.202 202 K C 0.553 177.175 176.600 0.036 0.000 1.047 202 K CA 0.146 56.452 56.287 0.031 0.000 0.942 202 K CB -0.981 31.531 32.500 0.020 0.000 0.739 202 K HN 0.469 nan 8.250 nan 0.000 0.457 203 L N 2.621 123.868 121.223 0.040 0.000 2.418 203 L HA 0.072 4.412 4.340 -0.000 0.000 0.274 203 L C -0.270 176.636 176.870 0.061 0.000 1.135 203 L CA -0.014 54.857 54.840 0.051 0.000 0.870 203 L CB 0.099 42.188 42.059 0.051 0.000 1.154 203 L HN 0.009 nan 8.230 nan 0.000 0.462 204 N N 4.956 123.694 118.700 0.064 0.000 2.399 204 N HA 0.494 5.234 4.740 -0.000 0.000 0.295 204 N C -1.279 174.283 175.510 0.085 0.000 1.048 204 N CA -0.455 52.630 53.050 0.059 0.000 0.886 204 N CB 1.056 39.562 38.487 0.032 0.000 1.185 204 N HN 0.564 nan 8.380 nan 0.000 0.487 205 I N 3.864 124.483 120.570 0.082 0.000 2.354 205 I HA 0.366 4.536 4.170 -0.000 0.000 0.286 205 I C -2.050 174.100 176.117 0.055 0.000 1.007 205 I CA -2.158 59.215 61.300 0.123 0.000 1.167 205 I CB 1.685 39.749 38.000 0.106 0.000 1.320 205 I HN 0.417 nan 8.210 nan 0.000 0.458 206 P HA 0.053 nan 4.420 nan 0.000 0.269 206 P C -0.354 176.938 177.300 -0.013 0.000 1.217 206 P CA -0.109 62.951 63.100 -0.067 0.000 0.783 206 P CB 0.426 31.993 31.700 -0.222 0.000 0.898 207 T N -1.759 112.783 114.554 -0.019 0.000 2.907 207 T HA 0.498 4.848 4.350 -0.000 0.000 0.284 207 T C 1.152 175.855 174.700 0.004 0.000 1.004 207 T CA 0.007 62.102 62.100 -0.009 0.000 1.063 207 T CB 1.007 69.875 68.868 -0.001 0.000 0.992 207 T HN 0.781 nan 8.240 nan 0.000 0.483 208 G N 1.876 110.688 108.800 0.020 0.000 2.212 208 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.266 208 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.266 208 G C 0.042 174.960 174.900 0.030 0.000 0.978 208 G CA 0.258 45.374 45.100 0.028 0.000 0.632 208 G HN 0.908 nan 8.290 nan 0.000 0.537 209 I N 2.269 122.860 120.570 0.036 0.000 2.377 209 I HA 0.427 4.596 4.170 -0.000 0.000 0.293 209 I C -2.188 174.015 176.117 0.143 0.000 0.987 209 I CA -2.649 58.694 61.300 0.071 0.000 1.185 209 I CB 2.055 40.060 38.000 0.009 0.000 1.341 209 I HN -0.146 nan 8.210 nan 0.000 0.455 210 P HA 0.277 nan 4.420 nan 0.000 0.280 210 P C -0.980 176.344 177.300 0.039 0.000 1.244 210 P CA -0.352 62.786 63.100 0.062 0.000 0.784 210 P CB 1.041 32.755 31.700 0.024 0.000 0.913 211 L N 3.639 124.800 121.223 -0.102 0.000 2.319 211 L HA 0.426 4.766 4.340 -0.000 0.000 0.281 211 L C -0.768 175.847 176.870 -0.426 0.000 1.005 211 L CA -0.993 53.584 54.840 -0.440 0.000 0.828 211 L CB 1.552 43.352 42.059 -0.432 0.000 1.227 211 L HN 0.075 nan 8.230 nan 0.000 0.415 212 V N 4.885 124.370 119.914 -0.716 0.000 2.532 212 V HA 0.454 4.574 4.120 -0.000 0.000 0.295 212 V C -0.519 175.096 176.094 -0.798 0.000 1.041 212 V CA -0.293 61.591 62.300 -0.693 0.000 0.926 212 V CB 1.858 33.145 31.823 -0.894 0.000 0.992 212 V HN 0.447 nan 8.190 nan 0.000 0.457 213 F N 1.922 121.684 119.950 -0.312 0.000 2.546 213 F HA 0.540 5.067 4.527 -0.000 0.000 0.320 213 F C 0.349 176.116 175.800 -0.056 0.000 1.076 213 F CA -0.577 57.322 58.000 -0.168 0.000 0.928 213 F CB 2.029 40.968 39.000 -0.102 0.000 1.189 213 F HN 0.392 nan 8.300 nan 0.000 0.465 214 E N 3.832 124.153 120.200 0.202 0.000 2.186 214 E HA 0.434 4.784 4.350 -0.000 0.000 0.255 214 E C -1.284 175.410 176.600 0.155 0.000 0.881 214 E CA -0.406 56.092 56.400 0.163 0.000 0.752 214 E CB 1.552 31.348 29.700 0.160 0.000 1.176 214 E HN 0.426 nan 8.360 nan 0.000 0.421 215 L N 2.804 124.109 121.223 0.136 0.000 2.334 215 L HA 0.399 4.739 4.340 -0.000 0.000 0.275 215 L C 0.434 177.351 176.870 0.079 0.000 1.036 215 L CA -0.978 53.929 54.840 0.112 0.000 0.807 215 L CB 0.757 42.891 42.059 0.124 0.000 1.231 215 L HN 0.538 nan 8.230 nan 0.000 0.438 216 D N 0.421 120.859 120.400 0.064 0.000 2.511 216 D HA -0.005 4.635 4.640 -0.000 0.000 0.276 216 D C 0.871 177.193 176.300 0.036 0.000 1.220 216 D CA -0.520 53.507 54.000 0.045 0.000 1.077 216 D CB 0.244 41.066 40.800 0.037 0.000 1.126 216 D HN 0.618 nan 8.370 nan 0.000 0.583 217 E N -0.083 120.132 120.200 0.025 0.000 2.267 217 E HA -0.252 4.098 4.350 -0.000 0.000 0.197 217 E C 0.183 176.792 176.600 0.015 0.000 0.998 217 E CA 1.029 57.438 56.400 0.015 0.000 0.830 217 E CB -0.422 29.284 29.700 0.010 0.000 0.751 217 E HN 0.424 nan 8.360 nan 0.000 0.491 218 N N 0.814 119.530 118.700 0.027 0.000 2.270 218 N HA 0.110 4.850 4.740 -0.000 0.000 0.198 218 N C 0.288 175.838 175.510 0.067 0.000 1.117 218 N CA 0.209 53.281 53.050 0.036 0.000 0.845 218 N CB 0.388 38.894 38.487 0.031 0.000 0.980 218 N HN 0.172 nan 8.380 nan 0.000 0.486 219 L N -0.258 121.010 121.223 0.076 0.000 3.737 219 L HA -0.258 4.081 4.340 -0.000 0.000 0.418 219 L C -0.209 176.740 176.870 0.133 0.000 1.216 219 L CA 1.080 56.007 54.840 0.144 0.000 0.915 219 L CB -1.184 41.005 42.059 0.217 0.000 1.834 219 L HN 0.056 nan 8.230 nan 0.000 0.943 220 K N -0.178 120.262 120.400 0.066 0.000 2.259 220 K HA 0.564 4.884 4.320 -0.000 0.000 0.249 220 K C -2.327 174.299 176.600 0.045 0.000 0.942 220 K CA -2.030 54.267 56.287 0.018 0.000 0.816 220 K CB 1.782 34.284 32.500 0.003 0.000 1.155 220 K HN -0.334 nan 8.250 nan 0.000 0.428 221 P HA -0.051 nan 4.420 nan 0.000 0.264 221 P C 0.404 177.749 177.300 0.075 0.000 1.183 221 P CA 0.545 63.709 63.100 0.107 0.000 0.763 221 P CB 0.594 32.370 31.700 0.127 0.000 0.807 222 S N 3.024 118.775 115.700 0.084 0.000 2.475 222 S HA 0.081 4.551 4.470 -0.000 0.000 0.224 222 S C 0.440 175.072 174.600 0.053 0.000 1.042 222 S CA 0.298 58.534 58.200 0.061 0.000 0.935 222 S CB -0.276 62.962 63.200 0.063 0.000 0.801 222 S HN 0.529 nan 8.310 nan 0.000 0.509 223 K N 0.694 121.134 120.400 0.068 0.000 2.533 223 K HA 0.627 4.947 4.320 -0.000 0.000 0.272 223 K C -3.417 173.217 176.600 0.056 0.000 0.985 223 K CA -2.186 54.133 56.287 0.053 0.000 0.876 223 K CB 0.527 33.056 32.500 0.049 0.000 1.452 223 K HN -0.149 nan 8.250 nan 0.000 0.439 224 P HA -0.025 nan 4.420 nan 0.000 0.271 224 P C -0.242 177.045 177.300 -0.023 0.000 1.216 224 P CA -0.139 62.965 63.100 0.007 0.000 0.771 224 P CB 0.961 32.664 31.700 0.004 0.000 0.864 225 S N 2.752 118.332 115.700 -0.200 0.000 2.572 225 S HA 0.227 4.697 4.470 -0.000 0.000 0.262 225 S C -0.179 174.255 174.600 -0.276 0.000 1.375 225 S CA 0.088 57.975 58.200 -0.521 0.000 0.996 225 S CB -0.423 62.011 63.200 -1.276 0.000 0.892 225 S HN 0.624 nan 8.310 nan 0.000 0.562 226 Y N -3.351 116.669 120.300 -0.468 0.000 2.480 226 Y HA 0.633 5.183 4.550 -0.000 0.000 0.329 226 Y C -1.813 173.904 175.900 -0.306 0.000 1.127 226 Y CA -1.718 56.206 58.100 -0.293 0.000 1.037 226 Y CB 0.164 38.535 38.460 -0.150 0.000 1.320 226 Y HN 0.579 nan 8.280 nan 0.000 0.446 227 Y N 3.334 123.644 120.300 0.015 0.000 2.310 227 Y HA 0.380 4.930 4.550 -0.000 0.000 0.326 227 Y C 1.066 177.021 175.900 0.092 0.000 1.151 227 Y CA -0.833 57.258 58.100 -0.016 0.000 1.195 227 Y CB 1.468 39.913 38.460 -0.026 0.000 1.210 227 Y HN 0.737 nan 8.280 nan 0.000 0.483 228 L N 2.256 123.610 121.223 0.218 0.000 2.749 228 L HA -0.021 4.319 4.340 -0.000 0.000 0.245 228 L C 0.134 177.074 176.870 0.117 0.000 1.156 228 L CA 0.999 55.938 54.840 0.165 0.000 0.890 228 L CB -0.123 41.997 42.059 0.101 0.000 1.036 228 L HN 0.647 nan 8.230 nan 0.000 0.441 229 D N -0.702 119.777 120.400 0.131 0.000 2.584 229 D HA 0.150 4.790 4.640 -0.000 0.000 0.238 229 D C -2.217 174.110 176.300 0.045 0.000 1.302 229 D CA -1.023 53.014 54.000 0.062 0.000 0.884 229 D CB 1.359 42.175 40.800 0.026 0.000 1.456 229 D HN -0.154 nan 8.370 nan 0.000 0.528 230 P HA 0.027 nan 4.420 nan 0.000 0.239 230 P C 0.812 178.107 177.300 -0.008 0.000 1.184 230 P CA 0.609 63.741 63.100 0.054 0.000 0.760 230 P CB 0.735 32.477 31.700 0.069 0.000 0.884 231 E N -0.191 119.996 120.200 -0.022 0.000 2.132 231 E HA 0.148 4.498 4.350 -0.000 0.000 0.193 231 E C 2.022 178.587 176.600 -0.058 0.000 0.951 231 E CA 0.661 57.042 56.400 -0.031 0.000 0.843 231 E CB -0.839 28.851 29.700 -0.017 0.000 0.807 231 E HN -0.006 nan 8.360 nan 0.000 0.467 232 A N 0.298 123.077 122.820 -0.069 0.000 2.168 232 A HA 0.163 4.483 4.320 -0.000 0.000 0.215 232 A C 2.069 179.562 177.584 -0.152 0.000 1.152 232 A CA 1.308 53.293 52.037 -0.086 0.000 0.716 232 A CB -0.420 18.541 19.000 -0.065 0.000 0.794 232 A HN 0.265 nan 8.150 nan 0.000 0.465 233 A N -0.775 121.906 122.820 -0.233 0.000 1.935 233 A HA 0.584 4.903 4.320 -0.000 0.000 0.214 233 A C 1.320 178.755 177.584 -0.249 0.000 1.178 233 A CA 1.377 53.166 52.037 -0.413 0.000 0.640 233 A CB -0.316 18.212 19.000 -0.785 0.000 0.825 233 A HN 1.131 nan 8.150 nan 0.000 0.447 234 A N 0.000 122.733 122.820 -0.146 0.000 2.254 234 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 234 A CA 0.000 51.987 52.037 -0.083 0.000 0.836 234 A CB 0.000 18.968 19.000 -0.053 0.000 0.831 234 A HN 0.000 nan 8.150 nan 0.000 0.486