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 2d3a_1_A DATA FIRST_RESID 3 DATA SEQUENCE CLTDLVNLNL SDTTEKIIAE YIWIGGSGMD LRSKARTLPG PVTDPSKLPK DATA SEQUENCE WNYDGSSTGQ APGEDSEVIL YPQAIFKDPF RRGNNILVMC DCYTPAGEPI DATA SEQUENCE PTNKRYSAAK IFSSPEVAAE EPWYGIEQEY TLLQKDTNWP LGWPIGGFPG DATA SEQUENCE PQGPYYCGIG AEKSFGRDIV DAHYKACLYA GINISGINGE VMPGQWEFQV DATA SEQUENCE GPSVGISSGD QVWVARYILE RITEIAGVVV TFDPKPIPGD WNGAGAHTNY DATA SEQUENCE STESMRKEGG YEVIKAAIEK LKLRHKEHIA AYGEGNERRL TGRHETADIN DATA SEQUENCE TFSWGVANRG ASVRVGRETE QNGKGYFEDR RPASNMDPYV VTSMIAETTI DATA SEQUENCE VWK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 C HA 0.000 nan 4.460 nan 0.000 0.325 3 C C 0.000 174.991 174.990 0.001 0.000 1.270 3 C CA 0.000 59.018 59.018 0.001 0.000 1.963 3 C CB 0.000 27.740 27.740 -0.001 0.000 2.134 4 L N 2.034 123.257 121.223 0.000 0.000 2.072 4 L HA 0.037 4.377 4.340 0.000 0.000 0.205 4 L C 2.876 179.747 176.870 0.002 0.000 1.079 4 L CA 2.958 57.798 54.840 0.001 0.000 0.752 4 L CB -0.538 41.520 42.059 -0.002 0.000 0.906 4 L HN 0.952 nan 8.230 nan 0.000 0.436 5 T N -4.840 109.715 114.554 0.001 0.000 2.962 5 T HA -0.149 4.202 4.350 0.000 0.000 0.270 5 T C 1.599 176.301 174.700 0.005 0.000 1.088 5 T CA 1.101 63.203 62.100 0.003 0.000 1.127 5 T CB -0.447 68.422 68.868 0.001 0.000 0.883 5 T HN 0.223 nan 8.240 nan 0.000 0.493 6 D N 1.309 121.711 120.400 0.004 0.000 2.178 6 D HA 0.028 4.669 4.640 0.000 0.000 0.201 6 D C 1.992 178.297 176.300 0.008 0.000 0.980 6 D CA 0.816 54.819 54.000 0.005 0.000 0.842 6 D CB -0.113 40.689 40.800 0.004 0.000 0.948 6 D HN 0.422 nan 8.370 nan 0.000 0.472 7 L N -0.134 121.094 121.223 0.009 0.000 2.202 7 L HA -0.035 4.306 4.340 0.000 0.000 0.205 7 L C 2.467 179.348 176.870 0.017 0.000 1.083 7 L CA 0.235 55.082 54.840 0.012 0.000 0.790 7 L CB -0.111 41.955 42.059 0.011 0.000 0.942 7 L HN -0.131 nan 8.230 nan 0.000 0.452 8 V N 0.288 120.213 119.914 0.017 0.000 2.490 8 V HA -0.209 3.911 4.120 0.000 0.000 0.250 8 V C 1.556 177.667 176.094 0.029 0.000 1.061 8 V CA 1.498 63.812 62.300 0.025 0.000 1.064 8 V CB -0.505 31.331 31.823 0.022 0.000 0.670 8 V HN 0.496 nan 8.190 nan 0.000 0.461 9 N N -0.257 118.455 118.700 0.020 0.000 2.270 9 N HA 0.198 4.939 4.740 0.000 0.000 0.198 9 N C 0.359 175.879 175.510 0.015 0.000 1.117 9 N CA 0.003 53.062 53.050 0.016 0.000 0.845 9 N CB 0.107 38.597 38.487 0.005 0.000 0.980 9 N HN 0.377 nan 8.380 nan 0.000 0.486 10 L N 1.520 122.754 121.223 0.018 0.000 2.559 10 L HA -0.066 4.275 4.340 0.000 0.000 0.282 10 L C 0.758 177.641 176.870 0.021 0.000 1.232 10 L CA 0.131 54.982 54.840 0.018 0.000 0.885 10 L CB 0.172 42.243 42.059 0.019 0.000 1.131 10 L HN 0.019 nan 8.230 nan 0.000 0.498 11 N N 3.527 122.237 118.700 0.018 0.000 2.406 11 N HA 0.154 4.894 4.740 0.000 0.000 0.251 11 N C 0.624 176.147 175.510 0.021 0.000 1.069 11 N CA -0.029 53.033 53.050 0.020 0.000 0.947 11 N CB 0.897 39.394 38.487 0.017 0.000 1.111 11 N HN 0.527 nan 8.380 nan 0.000 0.497 12 L N 1.766 123.004 121.223 0.025 0.000 2.179 12 L HA -0.060 4.281 4.340 0.000 0.000 0.208 12 L C 1.853 178.734 176.870 0.019 0.000 1.096 12 L CA 0.425 55.279 54.840 0.023 0.000 0.779 12 L CB -0.248 41.828 42.059 0.028 0.000 0.922 12 L HN 0.497 nan 8.230 nan 0.000 0.443 13 S N 0.190 115.902 115.700 0.020 0.000 2.413 13 S HA -0.226 4.244 4.470 0.000 0.000 0.237 13 S C 1.236 175.844 174.600 0.012 0.000 1.044 13 S CA 1.622 59.831 58.200 0.016 0.000 1.024 13 S CB -0.387 62.823 63.200 0.017 0.000 0.829 13 S HN 0.490 nan 8.310 nan 0.000 0.475 14 D N 0.384 120.791 120.400 0.012 0.000 2.371 14 D HA 0.035 4.676 4.640 0.000 0.000 0.221 14 D C 1.344 177.649 176.300 0.008 0.000 0.986 14 D CA 0.932 54.937 54.000 0.009 0.000 0.899 14 D CB -0.088 40.718 40.800 0.009 0.000 0.902 14 D HN 0.463 nan 8.370 nan 0.000 0.530 15 T N -1.729 112.831 114.554 0.009 0.000 3.048 15 T HA 0.092 4.442 4.350 0.000 0.000 0.254 15 T C 0.836 175.540 174.700 0.008 0.000 0.942 15 T CA 0.159 62.264 62.100 0.008 0.000 0.931 15 T CB 1.120 69.994 68.868 0.010 0.000 1.220 15 T HN 0.216 nan 8.240 nan 0.000 0.503 16 T N -0.440 114.120 114.554 0.009 0.000 2.816 16 T HA 0.505 4.855 4.350 0.000 0.000 0.299 16 T C -0.156 174.549 174.700 0.008 0.000 1.230 16 T CA -0.758 61.346 62.100 0.007 0.000 1.007 16 T CB 2.349 71.221 68.868 0.007 0.000 1.289 16 T HN -0.090 nan 8.240 nan 0.000 0.508 17 E N -0.109 120.094 120.200 0.005 0.000 2.442 17 E HA 0.092 4.442 4.350 0.000 0.000 0.195 17 E C 0.231 176.834 176.600 0.005 0.000 1.030 17 E CA 0.051 56.453 56.400 0.004 0.000 0.869 17 E CB 0.229 29.929 29.700 -0.001 0.000 0.857 17 E HN 0.426 nan 8.360 nan 0.000 0.505 18 K N 0.864 121.268 120.400 0.006 0.000 2.380 18 K HA 0.124 4.444 4.320 0.000 0.000 0.267 18 K C -0.410 176.199 176.600 0.015 0.000 0.990 18 K CA 0.250 56.541 56.287 0.006 0.000 0.946 18 K CB 0.550 33.054 32.500 0.006 0.000 0.937 18 K HN -0.135 nan 8.250 nan 0.000 0.491 19 I N 2.229 122.808 120.570 0.016 0.000 2.647 19 I HA 0.335 4.505 4.170 0.000 0.000 0.295 19 I C -0.734 175.406 176.117 0.040 0.000 1.078 19 I CA -0.533 60.785 61.300 0.028 0.000 1.048 19 I CB 1.881 39.895 38.000 0.022 0.000 1.239 19 I HN 0.433 nan 8.210 nan 0.000 0.421 20 I N 4.892 125.500 120.570 0.063 0.000 2.359 20 I HA 0.688 4.858 4.170 0.000 0.000 0.294 20 I C -0.136 176.051 176.117 0.118 0.000 0.987 20 I CA -0.505 60.847 61.300 0.088 0.000 1.225 20 I CB 1.557 39.618 38.000 0.101 0.000 1.366 20 I HN 0.623 nan 8.210 nan 0.000 0.466 21 A N 4.872 127.785 122.820 0.155 0.000 2.330 21 A HA 0.611 4.931 4.320 0.000 0.000 0.313 21 A C -0.717 177.077 177.584 0.351 0.000 1.124 21 A CA -0.514 51.651 52.037 0.214 0.000 0.774 21 A CB 1.221 20.356 19.000 0.226 0.000 1.198 21 A HN 0.677 nan 8.150 nan 0.000 0.465 22 E N 1.745 122.121 120.200 0.294 0.000 2.081 22 E HA 0.475 4.826 4.350 0.000 0.000 0.276 22 E C -1.722 175.085 176.600 0.345 0.000 0.950 22 E CA -0.126 56.471 56.400 0.328 0.000 0.776 22 E CB 0.233 30.069 29.700 0.228 0.000 1.094 22 E HN 0.478 nan 8.360 nan 0.000 0.402 23 Y N 4.235 124.712 120.300 0.294 0.000 2.365 23 Y HA 0.349 4.899 4.550 0.000 0.000 0.340 23 Y C 0.111 176.169 175.900 0.265 0.000 1.016 23 Y CA -0.517 57.780 58.100 0.328 0.000 1.196 23 Y CB 0.647 39.428 38.460 0.535 0.000 1.167 23 Y HN 0.452 nan 8.280 nan 0.000 0.509 24 I N 4.384 125.090 120.570 0.226 0.000 2.441 24 I HA 0.401 4.571 4.170 0.000 0.000 0.295 24 I C -0.811 175.425 176.117 0.197 0.000 0.994 24 I CA -0.709 60.584 61.300 -0.013 0.000 1.144 24 I CB 1.238 39.045 38.000 -0.322 0.000 1.314 24 I HN 0.737 nan 8.210 nan 0.000 0.445 25 W N 5.895 127.115 121.300 -0.133 0.000 3.018 25 W HA 0.782 5.443 4.660 0.000 0.000 0.352 25 W C -2.173 174.198 176.519 -0.247 0.000 1.230 25 W CA -1.021 56.221 57.345 -0.171 0.000 1.162 25 W CB 0.447 29.811 29.460 -0.160 0.000 1.483 25 W HN 0.083 nan 8.180 nan 0.000 0.584 26 I N 2.801 123.314 120.570 -0.095 0.000 2.336 26 I HA 0.556 4.726 4.170 0.000 0.000 0.292 26 I C 0.955 177.042 176.117 -0.050 0.000 0.991 26 I CA -0.593 60.538 61.300 -0.283 0.000 1.227 26 I CB 1.062 38.773 38.000 -0.482 0.000 1.366 26 I HN 0.735 nan 8.210 nan 0.000 0.466 27 G N 3.123 111.848 108.800 -0.124 0.000 2.535 27 G HA2 0.324 4.284 3.960 0.000 0.000 0.282 27 G HA3 0.324 4.284 3.960 0.000 0.000 0.282 27 G C 1.080 176.000 174.900 0.034 0.000 1.350 27 G CA -0.052 45.054 45.100 0.010 0.000 1.039 27 G HN 0.799 nan 8.290 nan 0.000 0.509 28 G N -0.484 108.354 108.800 0.063 0.000 2.507 28 G HA2 -0.237 3.723 3.960 0.000 0.000 0.221 28 G HA3 -0.237 3.723 3.960 0.000 0.000 0.221 28 G C 1.985 176.904 174.900 0.031 0.000 1.119 28 G CA 1.984 47.114 45.100 0.050 0.000 0.751 28 G HN 1.086 nan 8.290 nan 0.000 0.574 29 S N -0.582 115.132 115.700 0.024 0.000 2.562 29 S HA 0.334 4.805 4.470 0.000 0.000 0.221 29 S C 2.063 176.687 174.600 0.040 0.000 0.975 29 S CA 0.923 59.142 58.200 0.031 0.000 0.918 29 S CB -0.154 63.065 63.200 0.033 0.000 0.772 29 S HN 1.587 nan 8.310 nan 0.000 0.531 30 G N 0.890 109.705 108.800 0.026 0.000 2.212 30 G HA2 -0.266 3.694 3.960 0.000 0.000 0.266 30 G HA3 -0.266 3.694 3.960 0.000 0.000 0.266 30 G C 0.707 175.667 174.900 0.099 0.000 0.978 30 G CA 0.753 45.879 45.100 0.043 0.000 0.632 30 G HN 0.488 nan 8.290 nan 0.000 0.537 31 M N 1.268 120.926 119.600 0.097 0.000 2.279 31 M HA 0.204 4.684 4.480 0.000 0.000 0.306 31 M C -0.013 176.361 176.300 0.124 0.000 0.965 31 M CA 0.412 55.819 55.300 0.178 0.000 1.038 31 M CB 0.370 33.057 32.600 0.145 0.000 1.636 31 M HN 0.460 nan 8.290 nan 0.000 0.574 32 D N 1.663 122.074 120.400 0.018 0.000 2.317 32 D HA 0.316 4.956 4.640 0.000 0.000 0.234 32 D C -0.434 175.789 176.300 -0.128 0.000 1.112 32 D CA -0.232 53.754 54.000 -0.024 0.000 0.840 32 D CB 1.606 42.382 40.800 -0.039 0.000 1.078 32 D HN 0.141 nan 8.370 nan 0.000 0.486 33 L N 2.236 123.404 121.223 -0.091 0.000 2.349 33 L HA 0.341 4.681 4.340 0.000 0.000 0.275 33 L C 0.927 177.603 176.870 -0.324 0.000 1.115 33 L CA -0.419 54.314 54.840 -0.178 0.000 0.820 33 L CB 0.655 42.748 42.059 0.058 0.000 1.135 33 L HN 0.180 nan 8.230 nan 0.000 0.445 34 R N 1.905 121.984 120.500 -0.702 0.000 2.854 34 R HA 0.778 5.118 4.340 0.000 0.000 0.271 34 R C -0.931 174.701 176.300 -1.114 0.000 0.994 34 R CA -0.752 54.734 56.100 -1.024 0.000 0.945 34 R CB 2.107 31.430 30.300 -1.629 0.000 1.194 34 R HN 0.721 nan 8.270 nan 0.000 0.476 35 S N 0.025 115.265 115.700 -0.768 0.000 2.567 35 S HA 0.640 5.110 4.470 0.000 0.000 0.270 35 S C -1.479 173.118 174.600 -0.006 0.000 1.152 35 S CA -0.967 57.050 58.200 -0.305 0.000 0.835 35 S CB 2.279 65.457 63.200 -0.036 0.000 1.115 35 S HN 0.695 nan 8.310 nan 0.000 0.459 36 K N 0.398 120.946 120.400 0.246 0.000 2.578 36 K HA 0.875 5.195 4.320 0.000 0.000 0.287 36 K C -1.275 175.575 176.600 0.417 0.000 1.010 36 K CA -1.126 55.316 56.287 0.258 0.000 0.889 36 K CB 1.473 34.077 32.500 0.172 0.000 1.514 36 K HN 1.130 nan 8.250 nan 0.000 0.424 37 A N 1.195 124.254 122.820 0.398 0.000 2.374 37 A HA 0.810 5.130 4.320 0.000 0.000 0.317 37 A C -1.114 176.682 177.584 0.353 0.000 1.094 37 A CA -0.990 51.279 52.037 0.386 0.000 0.765 37 A CB 1.236 20.384 19.000 0.247 0.000 1.268 37 A HN 0.858 nan 8.150 nan 0.000 0.438 38 R N 0.260 120.853 120.500 0.155 0.000 2.771 38 R HA 0.727 5.067 4.340 0.000 0.000 0.274 38 R C -1.319 174.950 176.300 -0.052 0.000 0.987 38 R CA -0.525 55.521 56.100 -0.089 0.000 0.908 38 R CB 1.278 31.161 30.300 -0.696 0.000 1.213 38 R HN 0.440 nan 8.270 nan 0.000 0.468 39 T N 3.172 117.689 114.554 -0.061 0.000 2.856 39 T HA 0.389 4.739 4.350 0.000 0.000 0.292 39 T C 0.052 174.712 174.700 -0.067 0.000 0.980 39 T CA -0.468 61.613 62.100 -0.032 0.000 1.091 39 T CB 0.576 69.434 68.868 -0.017 0.000 0.936 39 T HN 0.275 nan 8.240 nan 0.000 0.503 40 L N 4.298 125.500 121.223 -0.036 0.000 2.354 40 L HA 0.366 4.706 4.340 0.000 0.000 0.269 40 L C -1.690 175.165 176.870 -0.024 0.000 1.005 40 L CA -2.672 52.143 54.840 -0.041 0.000 0.819 40 L CB 2.280 44.326 42.059 -0.022 0.000 1.311 40 L HN 0.350 nan 8.230 nan 0.000 0.423 41 P HA -0.031 nan 4.420 nan 0.000 0.220 41 P C 0.328 177.620 177.300 -0.013 0.000 1.148 41 P CA 0.564 63.651 63.100 -0.020 0.000 0.803 41 P CB 0.358 32.044 31.700 -0.024 0.000 0.782 42 G N -2.406 106.387 108.800 -0.012 0.000 2.550 42 G HA2 0.443 4.404 3.960 0.000 0.000 0.293 42 G HA3 0.443 4.404 3.960 0.000 0.000 0.293 42 G C -3.266 171.630 174.900 -0.008 0.000 1.402 42 G CA -1.081 44.014 45.100 -0.008 0.000 0.784 42 G HN -0.349 nan 8.290 nan 0.000 0.482 43 P HA 0.340 nan 4.420 nan 0.000 0.266 43 P C -0.582 176.708 177.300 -0.018 0.000 1.186 43 P CA -0.058 63.036 63.100 -0.010 0.000 0.767 43 P CB 0.933 32.626 31.700 -0.012 0.000 0.820 44 V N 1.954 121.854 119.914 -0.023 0.000 2.733 44 V HA 0.292 4.412 4.120 0.000 0.000 0.306 44 V C 0.574 176.641 176.094 -0.045 0.000 1.084 44 V CA -0.350 61.931 62.300 -0.032 0.000 0.905 44 V CB 2.115 33.920 31.823 -0.030 0.000 1.010 44 V HN 0.636 nan 8.190 nan 0.000 0.424 45 T N -0.720 113.802 114.554 -0.052 0.000 2.975 45 T HA 0.171 4.522 4.350 0.000 0.000 0.257 45 T C 0.040 174.694 174.700 -0.078 0.000 1.003 45 T CA 0.005 62.064 62.100 -0.068 0.000 0.932 45 T CB 0.293 69.124 68.868 -0.062 0.000 1.087 45 T HN 0.633 nan 8.240 nan 0.000 0.512 46 D N 1.849 122.210 120.400 -0.064 0.000 2.344 46 D HA 0.393 5.033 4.640 0.000 0.000 0.239 46 D C -1.854 174.408 176.300 -0.063 0.000 1.064 46 D CA -2.528 51.434 54.000 -0.063 0.000 0.829 46 D CB 2.045 42.816 40.800 -0.048 0.000 1.129 46 D HN -0.237 nan 8.370 nan 0.000 0.506 47 P HA -0.235 nan 4.420 nan 0.000 0.217 47 P C 1.127 178.401 177.300 -0.044 0.000 1.158 47 P CA 1.561 64.623 63.100 -0.063 0.000 0.887 47 P CB 0.004 31.672 31.700 -0.054 0.000 0.792 48 S N -1.274 114.402 115.700 -0.040 0.000 2.515 48 S HA -0.048 4.423 4.470 0.000 0.000 0.231 48 S C 1.471 176.046 174.600 -0.041 0.000 0.987 48 S CA 0.762 58.938 58.200 -0.041 0.000 0.936 48 S CB -0.776 62.401 63.200 -0.039 0.000 0.766 48 S HN 0.242 nan 8.310 nan 0.000 0.528 49 K N 0.519 120.896 120.400 -0.037 0.000 2.444 49 K HA 0.322 4.642 4.320 0.000 0.000 0.193 49 K C -0.176 176.409 176.600 -0.025 0.000 1.024 49 K CA -0.027 56.241 56.287 -0.033 0.000 1.077 49 K CB -0.022 32.459 32.500 -0.033 0.000 0.833 49 K HN 0.387 nan 8.250 nan 0.000 0.517 50 L N 3.046 124.258 121.223 -0.019 0.000 2.312 50 L HA 0.267 4.607 4.340 0.000 0.000 0.281 50 L C -2.041 174.852 176.870 0.037 0.000 1.070 50 L CA -2.333 52.513 54.840 0.011 0.000 0.805 50 L CB 0.661 42.720 42.059 -0.000 0.000 1.174 50 L HN -0.074 nan 8.230 nan 0.000 0.434 51 P HA 0.095 nan 4.420 nan 0.000 0.268 51 P C -0.817 176.568 177.300 0.141 0.000 1.205 51 P CA -0.246 62.877 63.100 0.039 0.000 0.771 51 P CB 0.618 32.297 31.700 -0.035 0.000 0.858 52 K N 1.054 121.518 120.400 0.106 0.000 2.187 52 K HA 0.314 4.634 4.320 0.000 0.000 0.247 52 K C -0.232 176.538 176.600 0.284 0.000 1.019 52 K CA 0.229 56.643 56.287 0.212 0.000 0.893 52 K CB 0.306 32.864 32.500 0.097 0.000 1.025 52 K HN 0.479 nan 8.250 nan 0.000 0.500 53 W N 0.262 121.610 121.300 0.081 0.000 2.923 53 W HA 0.274 4.934 4.660 0.000 0.000 0.373 53 W C -1.600 174.891 176.519 -0.047 0.000 1.205 53 W CA -0.692 56.617 57.345 -0.059 0.000 1.180 53 W CB 0.801 30.087 29.460 -0.290 0.000 1.477 53 W HN 0.795 nan 8.180 nan 0.000 0.581 54 N N 0.844 119.453 118.700 -0.152 0.000 2.697 54 N HA 0.629 5.369 4.740 0.000 0.000 0.272 54 N C -1.619 173.536 175.510 -0.592 0.000 1.381 54 N CA -0.383 52.461 53.050 -0.345 0.000 0.797 54 N CB 3.020 41.368 38.487 -0.232 0.000 1.523 54 N HN 0.461 nan 8.380 nan 0.000 0.518 55 Y N -2.796 117.163 120.300 -0.569 0.000 2.705 55 Y HA 0.420 4.970 4.550 0.000 0.000 0.332 55 Y C -1.412 174.302 175.900 -0.312 0.000 1.221 55 Y CA -1.197 56.576 58.100 -0.545 0.000 1.059 55 Y CB 0.516 38.500 38.460 -0.793 0.000 1.298 55 Y HN 0.406 nan 8.280 nan 0.000 0.459 56 D N 0.994 121.421 120.400 0.044 0.000 2.416 56 D HA 0.191 4.832 4.640 0.000 0.000 0.240 56 D C 1.209 177.589 176.300 0.133 0.000 1.250 56 D CA 0.706 54.716 54.000 0.017 0.000 0.967 56 D CB 0.743 41.569 40.800 0.044 0.000 1.059 56 D HN 0.932 nan 8.370 nan 0.000 0.512 57 G N 2.124 110.858 108.800 -0.111 0.000 2.535 57 G HA2 -0.236 3.724 3.960 0.000 0.000 0.218 57 G HA3 -0.236 3.724 3.960 0.000 0.000 0.218 57 G C 1.419 176.363 174.900 0.073 0.000 1.122 57 G CA 0.892 46.005 45.100 0.022 0.000 0.769 57 G HN 0.526 nan 8.290 nan 0.000 0.549 58 S N -0.500 115.218 115.700 0.031 0.000 2.496 58 S HA 0.095 4.565 4.470 0.000 0.000 0.224 58 S C 2.005 176.636 174.600 0.052 0.000 0.996 58 S CA 1.048 59.264 58.200 0.027 0.000 0.927 58 S CB 0.080 63.281 63.200 0.002 0.000 0.774 58 S HN 0.089 nan 8.310 nan 0.000 0.524 59 S N 1.426 117.177 115.700 0.085 0.000 2.575 59 S HA 0.127 4.597 4.470 0.000 0.000 0.215 59 S C 1.291 175.953 174.600 0.102 0.000 0.966 59 S CA 0.699 58.950 58.200 0.084 0.000 0.911 59 S CB 0.208 63.460 63.200 0.088 0.000 0.780 59 S HN 0.904 nan 8.310 nan 0.000 0.514 60 T N -2.712 111.927 114.554 0.142 0.000 3.209 60 T HA 0.447 4.797 4.350 0.000 0.000 0.295 60 T C 1.037 175.807 174.700 0.117 0.000 0.977 60 T CA 0.396 62.584 62.100 0.147 0.000 0.922 60 T CB 0.419 69.444 68.868 0.262 0.000 1.152 60 T HN 0.344 nan 8.240 nan 0.000 0.527 61 G N 1.671 110.524 108.800 0.087 0.000 2.225 61 G HA2 -0.250 3.711 3.960 0.000 0.000 0.264 61 G HA3 -0.250 3.711 3.960 0.000 0.000 0.264 61 G C 0.242 175.175 174.900 0.056 0.000 1.060 61 G CA 0.470 45.604 45.100 0.057 0.000 0.833 61 G HN 0.602 nan 8.290 nan 0.000 0.498 62 Q N -1.427 118.413 119.800 0.067 0.000 2.113 62 Q HA 0.600 4.940 4.340 0.000 0.000 0.225 62 Q C 0.588 176.581 176.000 -0.011 0.000 0.786 62 Q CA 0.635 56.465 55.803 0.044 0.000 0.989 62 Q CB 1.393 30.196 28.738 0.109 0.000 1.174 62 Q HN 1.262 nan 8.270 nan 0.000 0.470 63 A N 1.374 124.185 122.820 -0.015 0.000 2.605 63 A HA 0.629 4.949 4.320 0.000 0.000 0.294 63 A C -2.920 174.647 177.584 -0.029 0.000 1.062 63 A CA -1.152 50.857 52.037 -0.047 0.000 0.682 63 A CB 1.117 20.061 19.000 -0.095 0.000 1.278 63 A HN -0.144 nan 8.150 nan 0.000 0.410 64 P HA 0.307 nan 4.420 nan 0.000 0.276 64 P C 0.999 178.283 177.300 -0.027 0.000 1.252 64 P CA 0.368 63.454 63.100 -0.023 0.000 0.802 64 P CB 0.918 32.604 31.700 -0.023 0.000 1.035 65 G N 1.093 109.882 108.800 -0.018 0.000 2.422 65 G HA2 -0.219 3.741 3.960 0.000 0.000 0.218 65 G HA3 -0.219 3.741 3.960 0.000 0.000 0.218 65 G C 0.964 175.850 174.900 -0.024 0.000 1.140 65 G CA 0.601 45.690 45.100 -0.018 0.000 0.775 65 G HN 0.496 nan 8.290 nan 0.000 0.545 66 E N -0.069 120.117 120.200 -0.024 0.000 2.216 66 E HA 0.081 4.432 4.350 0.000 0.000 0.192 66 E C 0.402 176.983 176.600 -0.032 0.000 0.988 66 E CA 0.756 57.142 56.400 -0.024 0.000 0.834 66 E CB 0.232 29.920 29.700 -0.020 0.000 0.772 66 E HN 0.311 nan 8.360 nan 0.000 0.479 67 D N -0.539 119.837 120.400 -0.039 0.000 2.502 67 D HA 0.131 4.772 4.640 0.000 0.000 0.301 67 D C 0.186 176.443 176.300 -0.072 0.000 1.202 67 D CA -0.103 53.867 54.000 -0.051 0.000 0.878 67 D CB 0.259 41.032 40.800 -0.046 0.000 1.062 67 D HN -0.020 nan 8.370 nan 0.000 0.499 68 S N 0.879 116.531 115.700 -0.080 0.000 2.486 68 S HA 0.112 4.582 4.470 0.000 0.000 0.220 68 S C 0.633 175.131 174.600 -0.169 0.000 1.011 68 S CA -0.180 57.961 58.200 -0.099 0.000 0.921 68 S CB -0.044 63.113 63.200 -0.071 0.000 0.785 68 S HN 0.286 nan 8.310 nan 0.000 0.517 69 E N 1.564 121.659 120.200 -0.175 0.000 2.344 69 E HA 0.408 4.758 4.350 0.000 0.000 0.270 69 E C -1.138 175.261 176.600 -0.334 0.000 1.021 69 E CA -0.295 55.953 56.400 -0.253 0.000 0.887 69 E CB 1.408 31.003 29.700 -0.175 0.000 0.997 69 E HN 0.130 nan 8.360 nan 0.000 0.429 70 V N 4.528 124.089 119.914 -0.587 0.000 2.628 70 V HA 0.339 4.459 4.120 0.000 0.000 0.306 70 V C -0.103 175.639 176.094 -0.586 0.000 1.045 70 V CA -0.909 60.998 62.300 -0.655 0.000 0.905 70 V CB 1.778 33.025 31.823 -0.960 0.000 0.997 70 V HN 0.543 nan 8.190 nan 0.000 0.436 71 I N 4.472 124.874 120.570 -0.279 0.000 2.412 71 I HA 0.473 4.643 4.170 0.000 0.000 0.296 71 I C -0.365 175.790 176.117 0.064 0.000 0.987 71 I CA -0.482 60.787 61.300 -0.051 0.000 1.180 71 I CB 1.608 39.680 38.000 0.119 0.000 1.340 71 I HN 0.385 nan 8.210 nan 0.000 0.455 72 L N 6.090 127.434 121.223 0.201 0.000 2.287 72 L HA 0.356 4.697 4.340 0.000 0.000 0.287 72 L C -1.049 176.170 176.870 0.581 0.000 1.022 72 L CA -0.719 54.318 54.840 0.328 0.000 0.814 72 L CB 0.967 43.220 42.059 0.322 0.000 1.217 72 L HN 0.320 nan 8.230 nan 0.000 0.420 73 Y N 3.651 124.119 120.300 0.281 0.000 2.385 73 Y HA 0.350 4.900 4.550 0.000 0.000 0.341 73 Y C -2.067 173.941 175.900 0.181 0.000 0.965 73 Y CA -3.805 54.426 58.100 0.220 0.000 1.180 73 Y CB 0.597 39.193 38.460 0.226 0.000 1.139 73 Y HN 0.361 nan 8.280 nan 0.000 0.502 74 P HA 0.012 nan 4.420 nan 0.000 0.262 74 P C 0.218 177.584 177.300 0.109 0.000 1.182 74 P CA 0.400 63.554 63.100 0.090 0.000 0.761 74 P CB 0.898 32.594 31.700 -0.007 0.000 0.795 75 Q N 1.584 121.442 119.800 0.097 0.000 2.471 75 Q HA 0.352 4.692 4.340 0.000 0.000 0.259 75 Q C 0.313 176.335 176.000 0.037 0.000 0.850 75 Q CA 0.486 56.348 55.803 0.099 0.000 0.981 75 Q CB 0.812 29.642 28.738 0.153 0.000 1.180 75 Q HN 0.499 nan 8.270 nan 0.000 0.571 76 A N 0.803 123.631 122.820 0.012 0.000 2.486 76 A HA 0.729 5.049 4.320 0.000 0.000 0.300 76 A C -1.137 176.299 177.584 -0.246 0.000 1.048 76 A CA -0.536 51.424 52.037 -0.127 0.000 0.696 76 A CB 1.283 20.257 19.000 -0.042 0.000 1.278 76 A HN 0.124 nan 8.150 nan 0.000 0.405 77 I N 1.540 121.825 120.570 -0.475 0.000 2.441 77 I HA 0.582 4.752 4.170 0.000 0.000 0.295 77 I C -1.233 174.440 176.117 -0.739 0.000 0.994 77 I CA -0.347 60.720 61.300 -0.388 0.000 1.144 77 I CB 1.586 39.444 38.000 -0.235 0.000 1.314 77 I HN 0.605 nan 8.210 nan 0.000 0.445 78 F N 3.519 123.450 119.950 -0.031 0.000 2.603 78 F HA 0.480 5.007 4.527 0.000 0.000 0.317 78 F C 0.008 175.790 175.800 -0.029 0.000 1.066 78 F CA -1.062 56.917 58.000 -0.034 0.000 0.941 78 F CB 1.302 40.292 39.000 -0.016 0.000 1.291 78 F HN 0.189 nan 8.300 nan 0.000 0.472 79 K N 0.719 121.191 120.400 0.120 0.000 2.326 79 K HA 0.116 4.436 4.320 0.000 0.000 0.275 79 K C -0.746 175.969 176.600 0.192 0.000 1.018 79 K CA -0.406 55.919 56.287 0.062 0.000 0.962 79 K CB 0.391 32.779 32.500 -0.188 0.000 0.953 79 K HN 0.427 nan 8.250 nan 0.000 0.475 80 D N 3.797 124.328 120.400 0.218 0.000 2.339 80 D HA 0.080 4.721 4.640 0.000 0.000 0.241 80 D C -1.707 174.681 176.300 0.146 0.000 1.183 80 D CA -2.353 51.769 54.000 0.203 0.000 0.859 80 D CB 1.236 42.168 40.800 0.219 0.000 1.067 80 D HN 0.221 nan 8.370 nan 0.000 0.484 81 P HA -0.011 nan 4.420 nan 0.000 0.236 81 P C 1.023 177.979 177.300 -0.573 0.000 1.177 81 P CA 0.514 63.324 63.100 -0.483 0.000 0.773 81 P CB 0.104 31.431 31.700 -0.620 0.000 0.878 82 F N 0.624 120.570 119.950 -0.008 0.000 2.164 82 F HA 0.173 4.700 4.527 0.000 0.000 0.287 82 F C 2.695 178.493 175.800 -0.003 0.000 1.086 82 F CA 0.585 58.577 58.000 -0.015 0.000 1.249 82 F CB -0.778 38.235 39.000 0.021 0.000 1.059 82 F HN -0.317 nan 8.300 nan 0.000 0.490 83 R N 0.339 120.981 120.500 0.236 0.000 2.189 83 R HA 0.078 4.418 4.340 0.000 0.000 0.218 83 R C 0.616 176.970 176.300 0.090 0.000 1.074 83 R CA 0.329 56.517 56.100 0.145 0.000 0.991 83 R CB -0.229 30.164 30.300 0.155 0.000 0.883 83 R HN 0.231 nan 8.270 nan 0.000 0.457 84 R N -1.748 118.800 120.500 0.079 0.000 3.819 84 R HA -0.277 4.063 4.340 0.000 0.000 0.488 84 R C 0.916 177.294 176.300 0.131 0.000 0.241 84 R CA 0.862 57.017 56.100 0.092 0.000 1.530 84 R CB -1.576 28.709 30.300 -0.025 0.000 1.019 84 R HN 0.476 nan 8.270 nan 0.000 0.557 85 G N -0.194 108.681 108.800 0.124 0.000 2.611 85 G HA2 -0.382 3.579 3.960 0.000 0.000 0.301 85 G HA3 -0.382 3.579 3.960 0.000 0.000 0.301 85 G C 0.099 175.052 174.900 0.089 0.000 1.233 85 G CA 0.689 45.844 45.100 0.090 0.000 0.993 85 G HN 0.649 nan 8.290 nan 0.000 0.553 86 N N 2.422 121.158 118.700 0.061 0.000 2.251 86 N HA 0.092 4.832 4.740 0.000 0.000 0.217 86 N C 0.229 175.771 175.510 0.052 0.000 1.124 86 N CA -0.010 53.066 53.050 0.043 0.000 0.843 86 N CB -0.102 38.399 38.487 0.022 0.000 1.024 86 N HN 0.464 nan 8.380 nan 0.000 0.501 87 N N 1.446 120.195 118.700 0.081 0.000 2.467 87 N HA 0.301 5.042 4.740 0.000 0.000 0.262 87 N C 0.409 175.983 175.510 0.106 0.000 1.234 87 N CA 0.017 53.123 53.050 0.094 0.000 0.952 87 N CB 1.532 40.088 38.487 0.114 0.000 1.158 87 N HN 0.182 nan 8.380 nan 0.000 0.463 88 I N -2.678 117.956 120.570 0.108 0.000 2.969 88 I HA 0.547 4.717 4.170 0.000 0.000 0.307 88 I C -1.132 175.061 176.117 0.127 0.000 1.149 88 I CA -1.087 60.273 61.300 0.100 0.000 1.008 88 I CB 1.720 39.744 38.000 0.040 0.000 1.232 88 I HN 0.126 nan 8.210 nan 0.000 0.435 89 L N 3.738 125.046 121.223 0.142 0.000 2.334 89 L HA 0.772 5.112 4.340 0.000 0.000 0.273 89 L C -0.892 176.038 176.870 0.100 0.000 1.013 89 L CA -1.180 53.739 54.840 0.132 0.000 0.816 89 L CB 2.054 44.213 42.059 0.168 0.000 1.278 89 L HN 0.397 nan 8.230 nan 0.000 0.431 90 V N 3.000 122.919 119.914 0.009 0.000 2.488 90 V HA 0.283 4.403 4.120 0.000 0.000 0.293 90 V C -0.145 175.943 176.094 -0.010 0.000 1.027 90 V CA -0.382 61.869 62.300 -0.082 0.000 0.862 90 V CB 1.638 33.207 31.823 -0.423 0.000 1.008 90 V HN 0.704 nan 8.190 nan 0.000 0.428 91 M N 5.192 124.860 119.600 0.112 0.000 2.200 91 M HA 0.479 4.959 4.480 0.000 0.000 0.355 91 M C -0.366 176.018 176.300 0.140 0.000 1.283 91 M CA 0.627 56.018 55.300 0.151 0.000 1.124 91 M CB 0.238 33.002 32.600 0.274 0.000 1.625 91 M HN 0.760 nan 8.290 nan 0.000 0.463 92 C N 2.474 121.877 119.300 0.171 0.000 0.000 92 C HA 0.807 5.267 4.460 0.000 0.000 0.000 92 C C -0.575 174.521 174.990 0.177 0.000 0.000 92 C CA -0.672 58.472 59.018 0.211 0.000 0.000 92 C CB 2.264 30.183 27.740 0.298 0.000 0.000 92 C HN 0.811 nan 8.230 nan 0.000 0.000 93 D N -0.721 119.783 120.400 0.173 0.000 2.819 93 D HA 0.552 5.192 4.640 0.000 0.000 0.232 93 D C -1.449 174.801 176.300 -0.083 0.000 1.160 93 D CA -0.072 53.947 54.000 0.032 0.000 0.858 93 D CB 1.646 42.565 40.800 0.198 0.000 1.610 93 D HN 0.648 nan 8.370 nan 0.000 0.481 94 C N 2.888 121.971 119.300 -0.361 0.000 2.382 94 C HA 0.716 5.176 4.460 0.000 0.000 0.327 94 C C -0.840 173.673 174.990 -0.796 0.000 1.250 94 C CA -0.570 58.218 59.018 -0.385 0.000 1.707 94 C CB -0.432 27.216 27.740 -0.154 0.000 2.272 94 C HN 0.479 nan 8.230 nan 0.000 0.506 95 Y N 0.065 120.159 120.300 -0.344 0.000 2.562 95 Y HA 0.510 5.060 4.550 0.000 0.000 0.345 95 Y C 0.812 176.563 175.900 -0.249 0.000 1.045 95 Y CA -0.709 57.174 58.100 -0.362 0.000 1.028 95 Y CB 1.381 39.502 38.460 -0.566 0.000 1.297 95 Y HN 0.709 nan 8.280 nan 0.000 0.463 96 T N -1.456 113.074 114.554 -0.039 0.000 2.802 96 T HA 0.144 4.495 4.350 0.000 0.000 0.305 96 T C -2.076 172.614 174.700 -0.017 0.000 1.053 96 T CA -1.414 60.652 62.100 -0.057 0.000 1.058 96 T CB 0.993 69.828 68.868 -0.055 0.000 0.988 96 T HN 0.378 nan 8.240 nan 0.000 0.539 97 P HA 0.086 nan 4.420 nan 0.000 0.222 97 P C 1.267 178.568 177.300 0.003 0.000 1.147 97 P CA 0.853 63.945 63.100 -0.013 0.000 0.790 97 P CB -0.278 31.402 31.700 -0.033 0.000 0.780 98 A N -0.636 122.180 122.820 -0.006 0.000 2.239 98 A HA 0.342 4.662 4.320 0.000 0.000 0.209 98 A C 1.788 179.376 177.584 0.007 0.000 1.171 98 A CA 0.990 53.025 52.037 -0.003 0.000 0.768 98 A CB -1.420 17.573 19.000 -0.012 0.000 0.790 98 A HN 0.266 nan 8.150 nan 0.000 0.478 99 G N -0.949 107.864 108.800 0.022 0.000 2.176 99 G HA2 -0.204 3.756 3.960 0.000 0.000 0.253 99 G HA3 -0.204 3.756 3.960 0.000 0.000 0.253 99 G C -0.156 174.759 174.900 0.025 0.000 0.979 99 G CA 0.204 45.314 45.100 0.016 0.000 0.641 99 G HN 0.516 nan 8.290 nan 0.000 0.530 100 E N 1.708 121.918 120.200 0.017 0.000 2.360 100 E HA 0.297 4.648 4.350 0.000 0.000 0.269 100 E C -2.194 174.379 176.600 -0.045 0.000 1.022 100 E CA -1.599 54.779 56.400 -0.038 0.000 0.887 100 E CB 1.137 30.798 29.700 -0.065 0.000 0.990 100 E HN 0.305 nan 8.360 nan 0.000 0.426 101 P HA 0.097 nan 4.420 nan 0.000 0.276 101 P C 0.261 177.348 177.300 -0.355 0.000 1.235 101 P CA -0.174 62.588 63.100 -0.562 0.000 0.772 101 P CB 0.358 31.591 31.700 -0.779 0.000 0.871 102 I N 1.659 122.021 120.570 -0.346 0.000 2.882 102 I HA 0.214 4.384 4.170 0.000 0.000 0.286 102 I C -1.496 174.524 176.117 -0.161 0.000 1.139 102 I CA -2.234 58.942 61.300 -0.206 0.000 1.379 102 I CB -0.387 37.509 38.000 -0.172 0.000 1.410 102 I HN 0.110 nan 8.210 nan 0.000 0.594 103 P HA -0.137 nan 4.420 nan 0.000 0.221 103 P C 1.084 178.355 177.300 -0.048 0.000 1.145 103 P CA 1.542 64.605 63.100 -0.062 0.000 0.795 103 P CB -0.188 31.490 31.700 -0.037 0.000 0.775 104 T N -5.505 109.016 114.554 -0.054 0.000 3.107 104 T HA 0.035 4.385 4.350 0.000 0.000 0.249 104 T C 0.624 175.291 174.700 -0.053 0.000 1.096 104 T CA -0.358 61.724 62.100 -0.030 0.000 1.012 104 T CB -1.031 67.832 68.868 -0.008 0.000 0.977 104 T HN 0.098 nan 8.240 nan 0.000 0.527 105 N N 1.672 120.302 118.700 -0.115 0.000 2.415 105 N HA 0.097 4.837 4.740 0.000 0.000 0.250 105 N C 0.935 176.389 175.510 -0.094 0.000 1.127 105 N CA -0.507 52.443 53.050 -0.167 0.000 0.945 105 N CB 0.270 38.548 38.487 -0.349 0.000 1.196 105 N HN 0.013 nan 8.380 nan 0.000 0.499 106 K N 2.510 122.889 120.400 -0.035 0.000 2.374 106 K HA 0.001 4.321 4.320 0.000 0.000 0.196 106 K C 1.488 178.030 176.600 -0.095 0.000 1.023 106 K CA -0.008 56.296 56.287 0.029 0.000 1.103 106 K CB 0.236 32.837 32.500 0.168 0.000 0.848 106 K HN 0.548 nan 8.250 nan 0.000 0.528 107 R N 0.200 120.456 120.500 -0.407 0.000 2.092 107 R HA -0.140 4.200 4.340 0.000 0.000 0.231 107 R C 1.938 178.116 176.300 -0.203 0.000 1.119 107 R CA 1.171 56.826 56.100 -0.742 0.000 0.970 107 R CB -0.206 29.567 30.300 -0.877 0.000 0.864 107 R HN 0.154 nan 8.270 nan 0.000 0.440 108 Y N 0.989 121.175 120.300 -0.190 0.000 2.070 108 Y HA -0.292 4.258 4.550 0.000 0.000 0.280 108 Y C 2.471 178.363 175.900 -0.014 0.000 1.148 108 Y CA 2.406 60.471 58.100 -0.059 0.000 1.125 108 Y CB -0.293 38.130 38.460 -0.063 0.000 0.975 108 Y HN 0.069 nan 8.280 nan 0.000 0.492 109 S N 0.494 116.240 115.700 0.076 0.000 2.365 109 S HA -0.309 4.162 4.470 0.000 0.000 0.225 109 S C 2.218 176.789 174.600 -0.049 0.000 1.039 109 S CA 1.260 59.458 58.200 -0.004 0.000 1.033 109 S CB -1.007 62.221 63.200 0.047 0.000 0.887 109 S HN 0.654 nan 8.310 nan 0.000 0.447 110 A N 1.619 124.446 122.820 0.011 0.000 1.902 110 A HA 0.082 4.402 4.320 0.000 0.000 0.217 110 A C 2.382 180.066 177.584 0.167 0.000 1.181 110 A CA 1.790 53.885 52.037 0.097 0.000 0.623 110 A CB -1.122 18.040 19.000 0.271 0.000 0.818 110 A HN 0.541 nan 8.150 nan 0.000 0.443 111 A N -0.461 122.413 122.820 0.091 0.000 1.898 111 A HA -0.136 4.184 4.320 0.000 0.000 0.216 111 A C 2.132 179.735 177.584 0.031 0.000 1.181 111 A CA 1.692 53.797 52.037 0.114 0.000 0.620 111 A CB -0.434 18.577 19.000 0.019 0.000 0.819 111 A HN 0.445 nan 8.150 nan 0.000 0.442 112 K N -0.352 119.973 120.400 -0.126 0.000 2.015 112 K HA -0.192 4.128 4.320 0.000 0.000 0.216 112 K C 1.884 178.446 176.600 -0.063 0.000 1.052 112 K CA 1.969 58.178 56.287 -0.130 0.000 0.937 112 K CB -0.567 31.816 32.500 -0.196 0.000 0.719 112 K HN 0.587 nan 8.250 nan 0.000 0.446 113 I N 0.018 120.520 120.570 -0.112 0.000 2.264 113 I HA -0.271 3.899 4.170 0.000 0.000 0.248 113 I C 1.985 177.996 176.117 -0.176 0.000 1.111 113 I CA 1.346 62.530 61.300 -0.193 0.000 1.382 113 I CB -0.287 37.505 38.000 -0.346 0.000 1.060 113 I HN 0.042 nan 8.210 nan 0.000 0.418 114 F N 0.162 120.157 119.950 0.076 0.000 2.558 114 F HA -0.043 4.485 4.527 0.000 0.000 0.298 114 F C 2.560 178.410 175.800 0.083 0.000 1.119 114 F CA 0.607 58.673 58.000 0.109 0.000 1.451 114 F CB -0.477 38.606 39.000 0.139 0.000 1.091 114 F HN -0.074 nan 8.300 nan 0.000 0.563 115 S N -0.867 114.942 115.700 0.182 0.000 2.371 115 S HA -0.087 4.383 4.470 0.000 0.000 0.221 115 S C 1.009 175.659 174.600 0.083 0.000 1.036 115 S CA 0.483 58.753 58.200 0.116 0.000 0.965 115 S CB -0.467 62.773 63.200 0.065 0.000 0.845 115 S HN 0.301 nan 8.310 nan 0.000 0.475 116 S N 3.248 118.979 115.700 0.053 0.000 3.116 116 S HA -0.042 4.428 4.470 0.000 0.000 0.367 116 S C -1.857 172.779 174.600 0.061 0.000 1.202 116 S CA -0.705 57.520 58.200 0.041 0.000 1.018 116 S CB 0.401 63.612 63.200 0.019 0.000 0.726 116 S HN 0.065 nan 8.310 nan 0.000 0.506 117 P HA -0.099 nan 4.420 nan 0.000 0.221 117 P C 1.460 178.796 177.300 0.059 0.000 1.150 117 P CA 1.017 64.151 63.100 0.056 0.000 0.800 117 P CB 0.006 31.731 31.700 0.043 0.000 0.787 118 E N -0.169 120.064 120.200 0.055 0.000 2.347 118 E HA -0.053 4.297 4.350 0.000 0.000 0.196 118 E C 1.638 178.283 176.600 0.076 0.000 1.008 118 E CA 0.938 57.372 56.400 0.056 0.000 0.852 118 E CB -1.164 28.564 29.700 0.047 0.000 0.783 118 E HN 0.110 nan 8.360 nan 0.000 0.505 119 V N 1.833 121.802 119.914 0.092 0.000 2.331 119 V HA -0.040 4.080 4.120 0.000 0.000 0.242 119 V C 2.672 178.865 176.094 0.164 0.000 1.034 119 V CA 1.568 63.949 62.300 0.135 0.000 1.027 119 V CB -0.772 31.123 31.823 0.120 0.000 0.667 119 V HN 0.392 nan 8.190 nan 0.000 0.457 120 A N 0.245 123.159 122.820 0.156 0.000 1.978 120 A HA -0.172 4.148 4.320 0.000 0.000 0.220 120 A C 2.389 180.038 177.584 0.108 0.000 1.170 120 A CA 2.195 54.324 52.037 0.153 0.000 0.636 120 A CB -0.768 18.310 19.000 0.130 0.000 0.810 120 A HN 0.579 nan 8.150 nan 0.000 0.448 121 A N -0.502 122.367 122.820 0.081 0.000 1.883 121 A HA -0.177 4.144 4.320 0.000 0.000 0.217 121 A C 1.924 179.529 177.584 0.035 0.000 1.186 121 A CA 1.669 53.736 52.037 0.051 0.000 0.624 121 A CB -0.422 18.603 19.000 0.041 0.000 0.822 121 A HN 0.470 nan 8.150 nan 0.000 0.444 122 E N -0.552 119.675 120.200 0.045 0.000 2.347 122 E HA -0.080 4.270 4.350 0.000 0.000 0.196 122 E C -0.019 176.568 176.600 -0.022 0.000 1.008 122 E CA 0.391 56.799 56.400 0.012 0.000 0.852 122 E CB -0.204 29.524 29.700 0.046 0.000 0.783 122 E HN 0.675 nan 8.360 nan 0.000 0.505 123 E N 1.022 121.250 120.200 0.046 0.000 2.369 123 E HA -0.163 4.187 4.350 0.000 0.000 0.165 123 E C -2.432 174.175 176.600 0.011 0.000 1.622 123 E CA -0.245 56.193 56.400 0.063 0.000 0.660 123 E CB -0.279 29.433 29.700 0.021 0.000 1.085 123 E HN 0.075 nan 8.360 nan 0.000 0.346 124 P HA 0.196 nan 4.420 nan 0.000 0.284 124 P C -0.708 176.674 177.300 0.136 0.000 1.253 124 P CA -0.132 62.985 63.100 0.029 0.000 0.800 124 P CB 0.433 32.298 31.700 0.274 0.000 0.961 125 W N 2.497 123.559 121.300 -0.397 0.000 2.587 125 W HA 0.412 5.072 4.660 0.001 0.000 0.324 125 W C -0.752 175.490 176.519 -0.461 0.000 1.040 125 W CA -0.113 57.048 57.345 -0.307 0.000 1.222 125 W CB 0.705 30.036 29.460 -0.215 0.000 1.381 125 W HN 0.316 nan 8.180 nan 0.000 0.483 126 Y N 1.084 121.503 120.300 0.199 0.000 2.409 126 Y HA 0.639 5.189 4.550 0.000 0.000 0.343 126 Y C 0.758 176.648 175.900 -0.018 0.000 0.973 126 Y CA -1.275 56.893 58.100 0.113 0.000 1.064 126 Y CB 2.190 40.707 38.460 0.096 0.000 1.207 126 Y HN 0.497 nan 8.280 nan 0.000 0.452 127 G N 3.369 112.234 108.800 0.107 0.000 2.660 127 G HA2 0.512 4.473 3.960 0.000 0.000 0.305 127 G HA3 0.512 4.473 3.960 0.000 0.000 0.305 127 G C -1.431 173.482 174.900 0.021 0.000 1.329 127 G CA -0.513 44.584 45.100 -0.006 0.000 1.000 127 G HN 0.625 nan 8.290 nan 0.000 0.514 128 I N -0.007 120.560 120.570 -0.005 0.000 2.336 128 I HA 0.547 4.717 4.170 0.000 0.000 0.292 128 I C -0.255 175.794 176.117 -0.114 0.000 0.991 128 I CA -0.777 60.489 61.300 -0.056 0.000 1.227 128 I CB 1.509 39.440 38.000 -0.115 0.000 1.366 128 I HN 0.372 nan 8.210 nan 0.000 0.466 129 E N 5.678 125.805 120.200 -0.120 0.000 1.993 129 E HA 0.175 4.525 4.350 0.000 0.000 0.271 129 E C -0.910 175.496 176.600 -0.322 0.000 1.008 129 E CA -0.465 55.823 56.400 -0.187 0.000 0.814 129 E CB 0.808 30.439 29.700 -0.114 0.000 1.098 129 E HN 0.522 nan 8.360 nan 0.000 0.407 130 Q N 3.257 122.750 119.800 -0.512 0.000 2.361 130 Q HA 0.082 4.423 4.340 0.000 0.000 0.250 130 Q C -0.888 174.911 176.000 -0.335 0.000 1.023 130 Q CA 0.157 55.623 55.803 -0.561 0.000 0.915 130 Q CB 0.447 28.560 28.738 -1.042 0.000 1.238 130 Q HN 0.338 nan 8.270 nan 0.000 0.451 131 E N 3.214 123.314 120.200 -0.168 0.000 2.231 131 E HA 0.434 4.784 4.350 0.000 0.000 0.277 131 E C -1.054 175.596 176.600 0.083 0.000 0.999 131 E CA -0.600 55.736 56.400 -0.107 0.000 0.827 131 E CB 0.952 30.551 29.700 -0.168 0.000 1.101 131 E HN 0.644 nan 8.360 nan 0.000 0.393 132 Y N -1.886 118.382 120.300 -0.053 0.000 2.705 132 Y HA 0.620 5.170 4.550 0.000 0.000 0.332 132 Y C -0.973 174.854 175.900 -0.120 0.000 1.221 132 Y CA -1.159 56.862 58.100 -0.132 0.000 1.059 132 Y CB 1.288 39.603 38.460 -0.241 0.000 1.298 132 Y HN 0.188 nan 8.280 nan 0.000 0.459 133 T N 2.694 117.195 114.554 -0.087 0.000 2.881 133 T HA 0.533 4.883 4.350 0.000 0.000 0.290 133 T C -0.868 173.776 174.700 -0.094 0.000 1.000 133 T CA -0.657 61.355 62.100 -0.147 0.000 0.978 133 T CB 1.236 69.968 68.868 -0.226 0.000 0.997 133 T HN 0.621 nan 8.240 nan 0.000 0.443 134 L N 3.637 124.828 121.223 -0.053 0.000 2.312 134 L HA 0.598 4.939 4.340 0.000 0.000 0.281 134 L C -0.502 176.262 176.870 -0.178 0.000 1.070 134 L CA -0.736 54.072 54.840 -0.055 0.000 0.805 134 L CB 0.697 42.785 42.059 0.050 0.000 1.174 134 L HN 0.381 nan 8.230 nan 0.000 0.434 135 L N 2.741 123.860 121.223 -0.173 0.000 2.354 135 L HA 0.441 4.781 4.340 0.000 0.000 0.264 135 L C -0.441 176.348 176.870 -0.136 0.000 1.008 135 L CA -0.860 53.856 54.840 -0.207 0.000 0.819 135 L CB 2.100 44.039 42.059 -0.199 0.000 1.339 135 L HN 0.554 nan 8.230 nan 0.000 0.420 136 Q N 1.880 121.609 119.800 -0.118 0.000 2.313 136 Q HA 0.143 4.484 4.340 0.000 0.000 0.266 136 Q C -0.363 175.603 176.000 -0.057 0.000 0.989 136 Q CA -0.067 55.696 55.803 -0.068 0.000 0.890 136 Q CB 1.140 29.857 28.738 -0.035 0.000 1.200 136 Q HN 0.278 nan 8.270 nan 0.000 0.396 137 K N 2.445 122.813 120.400 -0.054 0.000 2.489 137 K HA -0.186 4.134 4.320 0.000 0.000 0.278 137 K C -0.368 176.207 176.600 -0.041 0.000 1.000 137 K CA 0.535 56.792 56.287 -0.050 0.000 1.012 137 K CB 0.346 32.817 32.500 -0.049 0.000 0.903 137 K HN 0.679 nan 8.250 nan 0.000 0.485 138 D N 0.287 120.663 120.400 -0.040 0.000 3.000 138 D HA -0.222 4.418 4.640 0.000 0.000 0.201 138 D C 1.072 177.351 176.300 -0.035 0.000 1.381 138 D CA 2.512 56.490 54.000 -0.036 0.000 2.051 138 D CB -1.163 39.616 40.800 -0.036 0.000 1.331 138 D HN 0.791 nan 8.370 nan 0.000 0.502 139 T N -1.823 112.714 114.554 -0.030 0.000 3.067 139 T HA 0.065 4.416 4.350 0.000 0.000 0.257 139 T C 0.795 175.502 174.700 0.012 0.000 1.105 139 T CA 1.094 63.178 62.100 -0.026 0.000 1.104 139 T CB 0.035 68.887 68.868 -0.026 0.000 0.925 139 T HN 0.170 nan 8.240 nan 0.000 0.498 140 N N 0.697 119.398 118.700 0.001 0.000 2.708 140 N HA -0.130 4.610 4.740 0.000 0.000 0.249 140 N C -0.853 174.681 175.510 0.040 0.000 1.097 140 N CA 0.756 53.802 53.050 -0.008 0.000 0.710 140 N CB -1.709 36.771 38.487 -0.013 0.000 1.032 140 N HN 0.784 nan 8.380 nan 0.000 0.551 141 W N 0.318 121.471 121.300 -0.244 0.000 2.606 141 W HA 0.389 5.050 4.660 0.000 0.000 0.332 141 W C -2.385 173.864 176.519 -0.450 0.000 1.052 141 W CA -1.936 55.204 57.345 -0.341 0.000 1.223 141 W CB 1.618 30.930 29.460 -0.246 0.000 1.383 141 W HN -0.116 nan 8.180 nan 0.000 0.524 142 P HA -0.072 nan 4.420 nan 0.000 0.266 142 P C 0.149 177.038 177.300 -0.684 0.000 1.195 142 P CA 0.350 62.752 63.100 -1.164 0.000 0.768 142 P CB 0.484 30.774 31.700 -2.350 0.000 0.838 143 L N 2.807 123.808 121.223 -0.370 0.000 2.559 143 L HA -0.053 4.287 4.340 0.000 0.000 0.282 143 L C 1.628 178.350 176.870 -0.246 0.000 1.232 143 L CA 1.564 56.292 54.840 -0.187 0.000 0.885 143 L CB -0.650 41.386 42.059 -0.038 0.000 1.131 143 L HN 0.848 nan 8.230 nan 0.000 0.498 144 G N 2.685 111.255 108.800 -0.385 0.000 2.184 144 G HA2 -0.280 3.680 3.960 0.000 0.000 0.264 144 G HA3 -0.280 3.680 3.960 0.000 0.000 0.264 144 G C -0.361 174.223 174.900 -0.527 0.000 0.975 144 G CA 0.022 44.548 45.100 -0.957 0.000 0.642 144 G HN 0.576 nan 8.290 nan 0.000 0.536 145 W N 2.046 123.038 121.300 -0.514 0.000 2.316 145 W HA 0.584 5.244 4.660 0.000 0.000 0.321 145 W C -1.632 174.838 176.519 -0.082 0.000 1.203 145 W CA -2.639 54.514 57.345 -0.321 0.000 1.214 145 W CB 0.436 29.583 29.460 -0.521 0.000 1.169 145 W HN -0.018 nan 8.180 nan 0.000 0.561 146 P HA 0.158 nan 4.420 nan 0.000 0.275 146 P C -0.173 177.228 177.300 0.169 0.000 1.227 146 P CA -0.085 63.085 63.100 0.117 0.000 0.781 146 P CB 0.879 32.609 31.700 0.050 0.000 0.906 147 I N 1.421 122.006 120.570 0.025 0.000 2.683 147 I HA 0.108 4.279 4.170 0.000 0.000 0.286 147 I C 1.639 177.552 176.117 -0.339 0.000 1.175 147 I CA 0.766 61.951 61.300 -0.192 0.000 1.429 147 I CB -0.690 37.217 38.000 -0.155 0.000 1.371 147 I HN 0.697 nan 8.210 nan 0.000 0.569 148 G N 3.988 112.349 108.800 -0.732 0.000 2.283 148 G HA2 -0.089 3.871 3.960 0.000 0.000 0.280 148 G HA3 -0.089 3.871 3.960 0.000 0.000 0.280 148 G C 0.246 174.934 174.900 -0.354 0.000 1.029 148 G CA 0.224 44.966 45.100 -0.597 0.000 0.840 148 G HN 1.243 nan 8.290 nan 0.000 0.505 149 G N -1.863 106.774 108.800 -0.272 0.000 2.706 149 G HA2 0.797 4.757 3.960 0.000 0.000 0.307 149 G HA3 0.797 4.757 3.960 0.000 0.000 0.307 149 G C -1.286 173.447 174.900 -0.279 0.000 1.307 149 G CA -0.974 44.031 45.100 -0.160 0.000 0.790 149 G HN 0.520 nan 8.290 nan 0.000 0.503 150 F N 0.694 120.739 119.950 0.158 0.000 2.588 150 F HA 0.616 5.143 4.527 0.000 0.000 0.310 150 F C -1.832 173.837 175.800 -0.218 0.000 1.082 150 F CA -1.456 56.481 58.000 -0.104 0.000 0.929 150 F CB 2.426 41.469 39.000 0.072 0.000 1.254 150 F HN 0.298 nan 8.300 nan 0.000 0.455 151 P HA 0.265 nan 4.420 nan 0.000 0.279 151 P C -0.051 177.335 177.300 0.144 0.000 1.282 151 P CA -0.345 62.663 63.100 -0.153 0.000 0.788 151 P CB 0.415 31.872 31.700 -0.405 0.000 1.139 152 G N 0.425 109.355 108.800 0.217 0.000 2.647 152 G HA2 0.231 4.191 3.960 0.000 0.000 0.234 152 G HA3 0.231 4.191 3.960 0.000 0.000 0.234 152 G C -2.297 172.789 174.900 0.310 0.000 1.252 152 G CA -0.543 44.688 45.100 0.220 0.000 0.846 152 G HN 0.377 nan 8.290 nan 0.000 0.589 153 P HA 0.056 nan 4.420 nan 0.000 0.269 153 P C 0.107 177.487 177.300 0.135 0.000 1.217 153 P CA -0.081 63.008 63.100 -0.017 0.000 0.783 153 P CB 0.418 32.053 31.700 -0.110 0.000 0.898 154 Q N 0.178 120.016 119.800 0.064 0.000 2.386 154 Q HA 0.316 4.657 4.340 0.000 0.000 0.282 154 Q C 1.075 177.095 176.000 0.035 0.000 1.050 154 Q CA 1.210 57.143 55.803 0.217 0.000 0.918 154 Q CB 0.014 28.830 28.738 0.129 0.000 1.266 154 Q HN 0.816 nan 8.270 nan 0.000 0.423 155 G N 1.736 110.533 108.800 -0.006 0.000 4.278 155 G HA2 -0.135 3.825 3.960 0.000 0.000 0.160 155 G HA3 -0.135 3.825 3.960 0.000 0.000 0.160 155 G C -1.744 173.054 174.900 -0.169 0.000 2.002 155 G CA -0.034 45.008 45.100 -0.097 0.000 1.013 155 G HN 0.614 nan 8.290 nan 0.000 0.315 156 P HA 0.231 nan 4.420 nan 0.000 0.245 156 P C 0.772 177.858 177.300 -0.357 0.000 1.206 156 P CA 0.589 63.452 63.100 -0.394 0.000 0.781 156 P CB -0.141 31.270 31.700 -0.481 0.000 0.994 157 Y N -1.536 118.755 120.300 -0.014 0.000 2.365 157 Y HA 0.019 4.569 4.550 0.000 0.000 0.293 157 Y C 1.379 177.209 175.900 -0.116 0.000 1.119 157 Y CA -0.510 57.535 58.100 -0.090 0.000 1.203 157 Y CB -0.830 37.593 38.460 -0.061 0.000 1.026 157 Y HN -0.158 nan 8.280 nan 0.000 0.549 158 Y N 0.993 121.281 120.300 -0.021 0.000 2.650 158 Y HA 0.054 4.604 4.550 0.001 0.000 0.331 158 Y C 0.802 176.646 175.900 -0.093 0.000 1.165 158 Y CA -0.825 57.230 58.100 -0.075 0.000 1.473 158 Y CB -0.082 38.356 38.460 -0.037 0.000 1.224 158 Y HN 0.349 nan 8.280 nan 0.000 0.533 159 C N 4.047 122.962 119.300 -0.642 0.000 4.259 159 C HA -0.211 4.250 4.460 0.000 0.000 0.294 159 C C 1.262 176.118 174.990 -0.224 0.000 1.459 159 C CA 0.573 59.306 59.018 -0.475 0.000 2.016 159 C CB -2.434 24.962 27.740 -0.572 0.000 1.274 159 C HN 1.237 nan 8.230 nan 0.000 0.792 160 G N -0.399 108.289 108.800 -0.187 0.000 2.562 160 G HA2 0.693 4.653 3.960 0.000 0.000 0.275 160 G HA3 0.693 4.653 3.960 0.000 0.000 0.275 160 G C -0.482 174.373 174.900 -0.076 0.000 1.196 160 G CA -0.074 44.957 45.100 -0.114 0.000 0.908 160 G HN 1.121 nan 8.290 nan 0.000 0.524 161 I N -3.062 117.477 120.570 -0.051 0.000 2.865 161 I HA 0.911 5.081 4.170 0.000 0.000 0.302 161 I C 0.092 176.192 176.117 -0.027 0.000 1.140 161 I CA -0.844 60.445 61.300 -0.018 0.000 1.021 161 I CB 2.329 40.329 38.000 0.001 0.000 1.233 161 I HN 1.359 nan 8.210 nan 0.000 0.427 162 G N 2.205 110.999 108.800 -0.009 0.000 2.640 162 G HA2 0.280 4.240 3.960 0.000 0.000 0.686 162 G HA3 0.280 4.240 3.960 0.000 0.000 0.686 162 G C 0.139 175.035 174.900 -0.006 0.000 1.229 162 G CA -0.248 44.851 45.100 -0.002 0.000 0.796 162 G HN 1.441 nan 8.290 nan 0.000 0.654 163 A N 0.294 123.138 122.820 0.040 0.000 2.024 163 A HA 0.075 4.395 4.320 0.000 0.000 0.220 163 A C 1.991 179.659 177.584 0.140 0.000 1.164 163 A CA 2.499 54.591 52.037 0.092 0.000 0.643 163 A CB -0.328 18.736 19.000 0.108 0.000 0.806 163 A HN 1.224 nan 8.150 nan 0.000 0.451 164 E N 0.018 120.276 120.200 0.097 0.000 2.447 164 E HA 0.054 4.404 4.350 0.000 0.000 0.195 164 E C 1.373 177.994 176.600 0.035 0.000 1.028 164 E CA 0.920 57.428 56.400 0.179 0.000 0.876 164 E CB -0.051 29.741 29.700 0.153 0.000 0.885 164 E HN 0.678 nan 8.360 nan 0.000 0.500 165 K N -0.069 120.221 120.400 -0.184 0.000 2.350 165 K HA 0.214 4.534 4.320 0.000 0.000 0.196 165 K C 0.476 176.734 176.600 -0.571 0.000 1.084 165 K CA 0.388 56.558 56.287 -0.194 0.000 0.967 165 K CB 0.728 33.161 32.500 -0.110 0.000 0.950 165 K HN -0.004 nan 8.250 nan 0.000 0.512 166 S N 1.239 116.581 115.700 -0.597 0.000 2.566 166 S HA 0.476 4.946 4.470 0.000 0.000 0.324 166 S C -1.272 173.197 174.600 -0.218 0.000 1.081 166 S CA -0.837 57.148 58.200 -0.359 0.000 1.105 166 S CB 0.120 63.299 63.200 -0.035 0.000 0.981 166 S HN 0.052 nan 8.310 nan 0.000 0.464 167 F N 3.065 123.225 119.950 0.350 0.000 2.375 167 F HA 0.650 5.178 4.527 0.000 0.000 0.361 167 F C 1.328 177.370 175.800 0.403 0.000 1.117 167 F CA -0.624 57.559 58.000 0.306 0.000 1.037 167 F CB 1.360 40.477 39.000 0.195 0.000 1.192 167 F HN 0.829 nan 8.300 nan 0.000 0.452 168 G N 2.186 111.192 108.800 0.343 0.000 2.144 168 G HA2 -0.297 3.663 3.960 0.000 0.000 0.218 168 G HA3 -0.297 3.663 3.960 0.000 0.000 0.218 168 G C 1.441 176.189 174.900 -0.253 0.000 0.988 168 G CA 0.204 45.340 45.100 0.059 0.000 0.659 168 G HN 0.656 nan 8.290 nan 0.000 0.522 169 R N 0.239 120.628 120.500 -0.184 0.000 2.154 169 R HA -0.166 4.174 4.340 0.000 0.000 0.248 169 R C 2.044 178.195 176.300 -0.248 0.000 1.155 169 R CA 2.185 58.068 56.100 -0.361 0.000 0.979 169 R CB -0.327 29.956 30.300 -0.028 0.000 0.869 169 R HN 0.420 nan 8.270 nan 0.000 0.452 170 D N 0.272 120.597 120.400 -0.125 0.000 2.154 170 D HA -0.223 4.417 4.640 0.000 0.000 0.190 170 D C 1.762 177.995 176.300 -0.112 0.000 1.003 170 D CA 1.710 55.658 54.000 -0.085 0.000 0.849 170 D CB -0.157 40.614 40.800 -0.049 0.000 0.942 170 D HN 0.321 nan 8.370 nan 0.000 0.446 171 I N -0.345 120.128 120.570 -0.162 0.000 2.233 171 I HA -0.201 3.969 4.170 0.000 0.000 0.243 171 I C 2.391 178.420 176.117 -0.147 0.000 1.093 171 I CA 0.422 61.638 61.300 -0.140 0.000 1.380 171 I CB -0.061 37.847 38.000 -0.153 0.000 1.067 171 I HN -0.084 nan 8.210 nan 0.000 0.413 172 V N 0.641 120.376 119.914 -0.299 0.000 2.295 172 V HA -0.307 3.814 4.120 0.000 0.000 0.246 172 V C 2.041 178.113 176.094 -0.037 0.000 1.049 172 V CA 2.015 64.167 62.300 -0.247 0.000 1.024 172 V CB -0.605 30.825 31.823 -0.654 0.000 0.648 172 V HN 0.396 nan 8.190 nan 0.000 0.447 173 D N -0.018 120.350 120.400 -0.053 0.000 2.178 173 D HA -0.064 4.576 4.640 0.000 0.000 0.202 173 D C 2.183 178.511 176.300 0.047 0.000 0.974 173 D CA 1.467 55.498 54.000 0.052 0.000 0.841 173 D CB -0.165 40.641 40.800 0.011 0.000 0.953 173 D HN 0.433 nan 8.370 nan 0.000 0.478 174 A N 0.228 123.051 122.820 0.005 0.000 1.898 174 A HA -0.203 4.117 4.320 0.000 0.000 0.216 174 A C 2.093 179.679 177.584 0.004 0.000 1.181 174 A CA 1.423 53.453 52.037 -0.012 0.000 0.620 174 A CB -0.814 18.177 19.000 -0.015 0.000 0.819 174 A HN 0.355 nan 8.150 nan 0.000 0.442 175 H N -2.105 116.920 119.070 -0.074 0.000 2.321 175 H HA -0.192 4.365 4.556 0.000 0.000 0.300 175 H C 1.940 177.234 175.328 -0.057 0.000 1.087 175 H CA 2.033 58.012 56.048 -0.114 0.000 1.319 175 H CB -0.411 29.243 29.762 -0.179 0.000 1.379 175 H HN 0.669 nan 8.280 nan 0.000 0.501 176 Y N 1.539 121.770 120.300 -0.115 0.000 2.053 176 Y HA -0.290 4.261 4.550 0.001 0.000 0.277 176 Y C 2.774 178.570 175.900 -0.173 0.000 1.159 176 Y CA 1.627 59.644 58.100 -0.138 0.000 1.125 176 Y CB 0.098 38.539 38.460 -0.032 0.000 0.969 176 Y HN 0.190 nan 8.280 nan 0.000 0.492 177 K N -0.146 120.250 120.400 -0.007 0.000 2.057 177 K HA -0.168 4.152 4.320 0.000 0.000 0.206 177 K C 2.271 178.810 176.600 -0.102 0.000 1.050 177 K CA 0.873 57.097 56.287 -0.105 0.000 0.935 177 K CB -0.332 32.096 32.500 -0.120 0.000 0.715 177 K HN 0.370 nan 8.250 nan 0.000 0.439 178 A N 1.213 123.933 122.820 -0.167 0.000 1.908 178 A HA -0.223 4.097 4.320 0.000 0.000 0.218 178 A C 2.454 179.930 177.584 -0.180 0.000 1.181 178 A CA 1.683 53.581 52.037 -0.233 0.000 0.627 178 A CB -1.046 17.757 19.000 -0.328 0.000 0.818 178 A HN 0.414 nan 8.150 nan 0.000 0.445 179 C N -1.052 118.082 119.300 -0.276 0.000 2.446 179 C HA 0.005 4.465 4.460 0.000 0.000 0.277 179 C C 2.648 177.577 174.990 -0.101 0.000 1.275 179 C CA 0.900 59.753 59.018 -0.275 0.000 1.727 179 C CB -1.439 26.028 27.740 -0.454 0.000 2.010 179 C HN 0.634 nan 8.230 nan 0.000 0.486 180 L N -0.535 120.665 121.223 -0.039 0.000 2.046 180 L HA -0.190 4.150 4.340 0.000 0.000 0.208 180 L C 2.501 179.380 176.870 0.016 0.000 1.077 180 L CA 1.890 56.727 54.840 -0.004 0.000 0.747 180 L CB -0.800 41.244 42.059 -0.025 0.000 0.896 180 L HN 0.435 nan 8.230 nan 0.000 0.432 181 Y N 0.633 120.873 120.300 -0.100 0.000 2.224 181 Y HA -0.260 4.290 4.550 0.000 0.000 0.289 181 Y C 2.376 178.244 175.900 -0.053 0.000 1.146 181 Y CA 1.368 59.417 58.100 -0.084 0.000 1.182 181 Y CB -0.106 38.286 38.460 -0.113 0.000 0.983 181 Y HN 0.114 nan 8.280 nan 0.000 0.524 182 A N -0.275 122.590 122.820 0.075 0.000 2.119 182 A HA 0.207 4.528 4.320 0.000 0.000 0.217 182 A C 1.972 179.621 177.584 0.108 0.000 1.153 182 A CA 1.185 53.259 52.037 0.062 0.000 0.692 182 A CB -1.235 17.792 19.000 0.046 0.000 0.799 182 A HN 1.034 nan 8.150 nan 0.000 0.458 183 G N -1.360 107.472 108.800 0.053 0.000 2.144 183 G HA2 -0.162 3.799 3.960 0.000 0.000 0.218 183 G HA3 -0.162 3.799 3.960 0.000 0.000 0.218 183 G C 0.039 175.043 174.900 0.172 0.000 0.988 183 G CA -0.008 45.152 45.100 0.101 0.000 0.659 183 G HN 0.354 nan 8.290 nan 0.000 0.522 184 I N 0.974 121.588 120.570 0.073 0.000 2.588 184 I HA 0.100 4.270 4.170 0.000 0.000 0.283 184 I C 0.793 176.918 176.117 0.012 0.000 1.119 184 I CA -0.268 61.031 61.300 -0.001 0.000 1.419 184 I CB 0.785 38.685 38.000 -0.166 0.000 1.394 184 I HN 0.124 nan 8.210 nan 0.000 0.562 185 N N 6.520 125.233 118.700 0.022 0.000 3.050 185 N HA 0.142 4.882 4.740 0.000 0.000 0.289 185 N C -0.384 175.134 175.510 0.014 0.000 1.209 185 N CA -0.085 52.968 53.050 0.006 0.000 1.154 185 N CB -0.249 38.225 38.487 -0.023 0.000 1.444 185 N HN 0.563 nan 8.380 nan 0.000 0.529 186 I N 1.468 122.060 120.570 0.036 0.000 2.337 186 I HA 0.082 4.252 4.170 0.000 0.000 0.291 186 I C 0.903 177.077 176.117 0.097 0.000 1.046 186 I CA -0.036 61.301 61.300 0.062 0.000 1.324 186 I CB 0.636 38.652 38.000 0.027 0.000 1.409 186 I HN 0.386 nan 8.210 nan 0.000 0.494 187 S N 5.108 120.844 115.700 0.060 0.000 2.501 187 S HA 0.486 4.956 4.470 0.000 0.000 0.220 187 S C 0.718 175.365 174.600 0.077 0.000 0.997 187 S CA 0.153 58.389 58.200 0.061 0.000 0.919 187 S CB 0.166 63.376 63.200 0.018 0.000 0.778 187 S HN 0.970 nan 8.310 nan 0.000 0.523 188 G N 0.929 109.715 108.800 -0.023 0.000 2.337 188 G HA2 0.412 4.372 3.960 0.000 0.000 0.298 188 G HA3 0.412 4.372 3.960 0.000 0.000 0.298 188 G C -1.692 173.077 174.900 -0.219 0.000 1.335 188 G CA -0.581 44.452 45.100 -0.111 0.000 0.875 188 G HN 0.722 nan 8.290 nan 0.000 0.579 189 I N -1.865 118.601 120.570 -0.175 0.000 2.969 189 I HA 0.944 5.114 4.170 0.000 0.000 0.307 189 I C -0.952 175.203 176.117 0.063 0.000 1.149 189 I CA -1.366 59.908 61.300 -0.043 0.000 1.008 189 I CB 2.706 40.651 38.000 -0.092 0.000 1.232 189 I HN 0.972 nan 8.210 nan 0.000 0.435 190 N N 1.204 119.974 118.700 0.117 0.000 2.823 190 N HA 0.628 5.368 4.740 0.000 0.000 0.251 190 N C -0.882 174.660 175.510 0.053 0.000 1.392 190 N CA -0.927 52.153 53.050 0.049 0.000 0.864 190 N CB 1.628 40.058 38.487 -0.095 0.000 1.481 190 N HN 0.931 nan 8.380 nan 0.000 0.508 191 G N -0.230 108.428 108.800 -0.237 0.000 2.415 191 G HA2 0.369 4.329 3.960 0.000 0.000 0.269 191 G HA3 0.369 4.329 3.960 0.000 0.000 0.269 191 G C -0.460 174.118 174.900 -0.536 0.000 1.209 191 G CA -0.271 44.339 45.100 -0.817 0.000 0.835 191 G HN 0.511 nan 8.290 nan 0.000 0.534 192 E N 0.570 120.475 120.200 -0.492 0.000 2.700 192 E HA 0.242 4.592 4.350 0.000 0.000 0.253 192 E C 1.614 178.217 176.600 0.005 0.000 1.175 192 E CA -0.773 55.549 56.400 -0.131 0.000 1.010 192 E CB 1.489 31.116 29.700 -0.121 0.000 1.284 192 E HN 0.112 nan 8.360 nan 0.000 0.557 193 V N 0.457 120.449 119.914 0.129 0.000 2.453 193 V HA -0.074 4.046 4.120 0.000 0.000 0.247 193 V C 1.513 177.732 176.094 0.209 0.000 1.048 193 V CA 1.061 63.473 62.300 0.186 0.000 1.049 193 V CB -0.164 31.729 31.823 0.115 0.000 0.672 193 V HN 0.509 nan 8.190 nan 0.000 0.457 194 M N 3.013 122.689 119.600 0.127 0.000 2.162 194 M HA 0.291 4.771 4.480 0.000 0.000 0.356 194 M C -2.439 173.854 176.300 -0.012 0.000 1.303 194 M CA -1.821 53.577 55.300 0.163 0.000 1.116 194 M CB 1.401 34.092 32.600 0.152 0.000 1.632 194 M HN -0.026 nan 8.290 nan 0.000 0.469 195 P HA 0.116 nan 4.420 nan 0.000 0.267 195 P C 0.409 177.802 177.300 0.155 0.000 1.205 195 P CA 0.900 63.831 63.100 -0.281 0.000 0.765 195 P CB 0.607 31.819 31.700 -0.814 0.000 0.828 196 G N 1.588 110.480 108.800 0.153 0.000 2.175 196 G HA2 -0.235 3.725 3.960 0.000 0.000 0.244 196 G HA3 -0.235 3.725 3.960 0.000 0.000 0.244 196 G C -0.001 174.898 174.900 -0.001 0.000 0.982 196 G CA -0.052 45.143 45.100 0.159 0.000 0.641 196 G HN 0.703 nan 8.290 nan 0.000 0.527 197 Q N -0.667 118.999 119.800 -0.223 0.000 2.312 197 Q HA 0.637 4.977 4.340 0.000 0.000 0.263 197 Q C -0.738 174.941 176.000 -0.535 0.000 0.995 197 Q CA -1.004 54.626 55.803 -0.289 0.000 0.853 197 Q CB 1.160 29.767 28.738 -0.219 0.000 1.300 197 Q HN 0.325 nan 8.270 nan 0.000 0.448 198 W N 1.126 122.061 121.300 -0.608 0.000 3.055 198 W HA 0.522 5.182 4.660 0.000 0.000 0.340 198 W C -0.771 175.387 176.519 -0.602 0.000 1.180 198 W CA -0.540 56.468 57.345 -0.562 0.000 1.077 198 W CB 1.517 30.687 29.460 -0.483 0.000 1.479 198 W HN 0.558 nan 8.180 nan 0.000 0.593 199 E N 1.104 121.334 120.200 0.051 0.000 2.343 199 E HA 0.501 4.851 4.350 0.000 0.000 0.278 199 E C -1.793 174.946 176.600 0.232 0.000 0.910 199 E CA -0.700 55.727 56.400 0.045 0.000 0.757 199 E CB 1.803 31.477 29.700 -0.043 0.000 1.218 199 E HN 0.284 nan 8.360 nan 0.000 0.435 200 F N 0.590 120.636 119.950 0.160 0.000 2.593 200 F HA 0.643 5.170 4.527 0.001 0.000 0.320 200 F C -1.069 174.737 175.800 0.009 0.000 1.060 200 F CA -0.946 57.083 58.000 0.048 0.000 0.940 200 F CB 1.382 40.429 39.000 0.079 0.000 1.268 200 F HN 0.216 nan 8.300 nan 0.000 0.475 201 Q N 1.652 121.543 119.800 0.152 0.000 2.322 201 Q HA 0.602 4.942 4.340 0.000 0.000 0.265 201 Q C -1.169 174.919 176.000 0.147 0.000 0.985 201 Q CA -0.859 54.978 55.803 0.055 0.000 0.849 201 Q CB 2.402 31.151 28.738 0.018 0.000 1.274 201 Q HN 0.661 nan 8.270 nan 0.000 0.449 202 V N 2.880 122.860 119.914 0.109 0.000 2.353 202 V HA 0.490 4.610 4.120 0.000 0.000 0.264 202 V C 0.794 176.893 176.094 0.007 0.000 1.049 202 V CA -0.403 61.945 62.300 0.080 0.000 0.896 202 V CB 0.534 32.406 31.823 0.082 0.000 1.025 202 V HN 0.868 nan 8.190 nan 0.000 0.475 203 G N 6.309 115.101 108.800 -0.014 0.000 2.611 203 G HA2 0.383 4.344 3.960 0.000 0.000 0.273 203 G HA3 0.383 4.344 3.960 0.000 0.000 0.273 203 G C -2.634 172.192 174.900 -0.124 0.000 1.305 203 G CA -1.270 43.792 45.100 -0.064 0.000 1.010 203 G HN 0.574 nan 8.290 nan 0.000 0.509 204 P HA 0.205 nan 4.420 nan 0.000 0.265 204 P C -0.653 176.404 177.300 -0.404 0.000 1.222 204 P CA 0.263 63.148 63.100 -0.359 0.000 0.767 204 P CB 0.911 32.233 31.700 -0.630 0.000 0.801 205 S N 1.845 117.413 115.700 -0.219 0.000 2.521 205 S HA 0.444 4.915 4.470 0.000 0.000 0.295 205 S C -0.280 174.307 174.600 -0.022 0.000 1.098 205 S CA -0.813 57.305 58.200 -0.137 0.000 0.999 205 S CB 1.550 64.732 63.200 -0.030 0.000 1.034 205 S HN 0.378 nan 8.310 nan 0.000 0.483 206 V N 2.545 122.446 119.914 -0.022 0.000 2.461 206 V HA 0.787 4.907 4.120 0.000 0.000 0.275 206 V C 0.926 177.037 176.094 0.029 0.000 1.047 206 V CA 0.809 63.175 62.300 0.110 0.000 0.955 206 V CB -0.092 31.828 31.823 0.162 0.000 0.988 206 V HN 1.247 nan 8.190 nan 0.000 0.471 207 G N 5.164 113.969 108.800 0.007 0.000 2.672 207 G HA2 -0.392 3.568 3.960 0.000 0.000 0.324 207 G HA3 -0.392 3.568 3.960 0.000 0.000 0.324 207 G C 0.650 175.006 174.900 -0.907 0.000 1.286 207 G CA 1.027 45.686 45.100 -0.735 0.000 1.004 207 G HN 1.367 nan 8.290 nan 0.000 0.548 208 I N 2.302 122.467 120.570 -0.675 0.000 2.567 208 I HA -0.034 4.136 4.170 0.000 0.000 0.257 208 I C 2.993 179.114 176.117 0.007 0.000 1.184 208 I CA 2.468 63.643 61.300 -0.207 0.000 1.451 208 I CB -0.347 37.684 38.000 0.051 0.000 1.089 208 I HN 0.740 nan 8.210 nan 0.000 0.441 209 S N -1.701 113.989 115.700 -0.015 0.000 2.481 209 S HA -0.118 4.352 4.470 0.000 0.000 0.231 209 S C 2.160 176.798 174.600 0.064 0.000 0.996 209 S CA 1.036 59.279 58.200 0.071 0.000 0.942 209 S CB -0.729 62.505 63.200 0.056 0.000 0.768 209 S HN 0.488 nan 8.310 nan 0.000 0.520 210 S N 2.001 117.701 115.700 -0.001 0.000 2.343 210 S HA 0.006 4.476 4.470 0.000 0.000 0.219 210 S C 2.148 176.704 174.600 -0.073 0.000 1.033 210 S CA 1.593 59.779 58.200 -0.024 0.000 1.014 210 S CB -1.439 61.746 63.200 -0.026 0.000 0.915 210 S HN 0.716 nan 8.310 nan 0.000 0.435 211 G N 0.851 109.592 108.800 -0.097 0.000 2.450 211 G HA2 -0.215 3.746 3.960 0.000 0.000 0.220 211 G HA3 -0.215 3.746 3.960 0.000 0.000 0.220 211 G C 1.179 176.005 174.900 -0.122 0.000 1.130 211 G CA 1.214 46.155 45.100 -0.265 0.000 0.760 211 G HN 0.539 nan 8.290 nan 0.000 0.557 212 D N -0.049 120.459 120.400 0.180 0.000 2.144 212 D HA -0.031 4.609 4.640 0.000 0.000 0.200 212 D C 2.616 179.031 176.300 0.193 0.000 0.978 212 D CA 0.745 54.933 54.000 0.314 0.000 0.833 212 D CB -0.130 40.894 40.800 0.373 0.000 0.961 212 D HN 0.381 nan 8.370 nan 0.000 0.470 213 Q N -0.140 119.720 119.800 0.100 0.000 2.137 213 Q HA -0.032 4.309 4.340 0.000 0.000 0.198 213 Q C 2.283 178.240 176.000 -0.071 0.000 0.960 213 Q CA 0.465 56.259 55.803 -0.015 0.000 0.847 213 Q CB 0.294 29.051 28.738 0.031 0.000 0.915 213 Q HN 0.095 nan 8.270 nan 0.000 0.448 214 V N -0.347 119.511 119.914 -0.094 0.000 2.261 214 V HA -0.265 3.856 4.120 0.000 0.000 0.246 214 V C 1.615 177.605 176.094 -0.174 0.000 1.047 214 V CA 1.856 64.065 62.300 -0.152 0.000 1.015 214 V CB -0.617 31.013 31.823 -0.321 0.000 0.642 214 V HN 0.506 nan 8.190 nan 0.000 0.446 215 W N -0.410 120.793 121.300 -0.161 0.000 2.321 215 W HA -0.192 4.468 4.660 0.000 0.000 0.306 215 W C 2.399 178.881 176.519 -0.061 0.000 1.217 215 W CA 1.306 58.573 57.345 -0.130 0.000 1.257 215 W CB -0.549 28.831 29.460 -0.133 0.000 1.145 215 W HN 0.032 nan 8.180 nan 0.000 0.509 216 V N 0.086 120.066 119.914 0.109 0.000 2.488 216 V HA -0.213 3.907 4.120 0.000 0.000 0.246 216 V C 2.292 178.391 176.094 0.008 0.000 1.046 216 V CA 1.651 63.946 62.300 -0.008 0.000 1.053 216 V CB -1.348 30.260 31.823 -0.357 0.000 0.679 216 V HN 0.224 nan 8.190 nan 0.000 0.458 217 A N 0.316 123.102 122.820 -0.057 0.000 1.883 217 A HA -0.264 4.056 4.320 0.000 0.000 0.217 217 A C 2.374 180.022 177.584 0.107 0.000 1.186 217 A CA 2.054 54.060 52.037 -0.052 0.000 0.624 217 A CB -0.501 18.472 19.000 -0.046 0.000 0.822 217 A HN 0.497 nan 8.150 nan 0.000 0.444 218 R N -2.281 118.295 120.500 0.128 0.000 2.083 218 R HA -0.172 4.168 4.340 0.000 0.000 0.237 218 R C 2.183 178.583 176.300 0.166 0.000 1.137 218 R CA 1.770 57.945 56.100 0.124 0.000 0.951 218 R CB -0.616 29.659 30.300 -0.042 0.000 0.851 218 R HN 0.687 nan 8.270 nan 0.000 0.434 219 Y N 1.418 121.771 120.300 0.088 0.000 2.151 219 Y HA -0.254 4.296 4.550 0.000 0.000 0.284 219 Y C 1.957 177.917 175.900 0.099 0.000 1.166 219 Y CA 1.670 59.816 58.100 0.076 0.000 1.163 219 Y CB -0.151 38.349 38.460 0.066 0.000 0.974 219 Y HN -0.007 nan 8.280 nan 0.000 0.511 220 I N -1.037 119.670 120.570 0.228 0.000 2.252 220 I HA -0.260 3.910 4.170 0.000 0.000 0.245 220 I C 2.260 178.495 176.117 0.196 0.000 1.102 220 I CA 0.910 62.365 61.300 0.258 0.000 1.385 220 I CB -0.448 37.643 38.000 0.151 0.000 1.064 220 I HN 0.286 nan 8.210 nan 0.000 0.414 221 L N 1.159 122.444 121.223 0.104 0.000 1.970 221 L HA -0.269 4.071 4.340 0.000 0.000 0.212 221 L C 2.431 179.208 176.870 -0.155 0.000 1.071 221 L CA 2.051 56.784 54.840 -0.179 0.000 0.751 221 L CB -0.684 41.084 42.059 -0.486 0.000 0.889 221 L HN 0.208 nan 8.230 nan 0.000 0.432 222 E N -1.335 118.785 120.200 -0.133 0.000 2.204 222 E HA -0.196 4.154 4.350 0.000 0.000 0.195 222 E C 2.123 178.578 176.600 -0.241 0.000 0.990 222 E CA 0.506 56.807 56.400 -0.165 0.000 0.821 222 E CB 0.072 29.707 29.700 -0.107 0.000 0.750 222 E HN 0.348 nan 8.360 nan 0.000 0.477 223 R N -0.053 120.256 120.500 -0.317 0.000 2.153 223 R HA -0.008 4.333 4.340 0.000 0.000 0.218 223 R C 2.198 178.339 176.300 -0.266 0.000 1.072 223 R CA 0.579 56.415 56.100 -0.439 0.000 0.990 223 R CB -0.132 29.705 30.300 -0.772 0.000 0.889 223 R HN 0.350 nan 8.270 nan 0.000 0.452 224 I N 0.631 121.156 120.570 -0.075 0.000 2.277 224 I HA -0.220 3.950 4.170 0.000 0.000 0.243 224 I C 2.428 178.504 176.117 -0.069 0.000 1.094 224 I CA 1.603 62.906 61.300 0.005 0.000 1.393 224 I CB -0.571 37.475 38.000 0.078 0.000 1.078 224 I HN 0.214 nan 8.210 nan 0.000 0.417 225 T N -1.348 113.143 114.554 -0.106 0.000 2.699 225 T HA -0.308 4.043 4.350 0.000 0.000 0.268 225 T C 1.692 176.327 174.700 -0.108 0.000 1.036 225 T CA 1.742 63.777 62.100 -0.109 0.000 1.147 225 T CB -0.652 68.136 68.868 -0.133 0.000 0.862 225 T HN 0.414 nan 8.240 nan 0.000 0.446 226 E N 0.904 121.023 120.200 -0.136 0.000 2.086 226 E HA -0.183 4.168 4.350 0.000 0.000 0.200 226 E C 2.185 178.717 176.600 -0.113 0.000 1.012 226 E CA 1.730 58.047 56.400 -0.137 0.000 0.812 226 E CB -0.375 29.214 29.700 -0.186 0.000 0.743 226 E HN 0.675 nan 8.360 nan 0.000 0.453 227 I N 0.499 121.001 120.570 -0.112 0.000 2.286 227 I HA -0.226 3.945 4.170 0.000 0.000 0.248 227 I C 2.367 178.450 176.117 -0.056 0.000 1.115 227 I CA 0.986 62.239 61.300 -0.079 0.000 1.392 227 I CB -0.218 37.751 38.000 -0.052 0.000 1.065 227 I HN 0.171 nan 8.210 nan 0.000 0.418 228 A N 0.220 123.008 122.820 -0.055 0.000 2.206 228 A HA 0.204 4.525 4.320 0.000 0.000 0.211 228 A C 1.854 179.410 177.584 -0.046 0.000 1.158 228 A CA 0.857 52.867 52.037 -0.044 0.000 0.761 228 A CB -0.684 18.289 19.000 -0.045 0.000 0.801 228 A HN 0.584 nan 8.150 nan 0.000 0.473 229 G N -1.670 107.096 108.800 -0.057 0.000 2.147 229 G HA2 -0.162 3.798 3.960 0.000 0.000 0.244 229 G HA3 -0.162 3.798 3.960 0.000 0.000 0.244 229 G C 0.085 174.952 174.900 -0.056 0.000 1.005 229 G CA 0.335 45.403 45.100 -0.054 0.000 0.713 229 G HN 0.820 nan 8.290 nan 0.000 0.515 230 V N -0.566 119.309 119.914 -0.065 0.000 2.919 230 V HA 0.756 4.877 4.120 0.000 0.000 0.316 230 V C 0.497 176.539 176.094 -0.087 0.000 1.077 230 V CA -0.827 61.431 62.300 -0.070 0.000 0.977 230 V CB 2.230 34.016 31.823 -0.061 0.000 1.039 230 V HN 0.230 nan 8.190 nan 0.000 0.441 231 V N 2.911 122.767 119.914 -0.095 0.000 2.630 231 V HA 0.572 4.692 4.120 0.000 0.000 0.305 231 V C -0.457 175.552 176.094 -0.142 0.000 1.046 231 V CA -0.522 61.710 62.300 -0.112 0.000 0.934 231 V CB 1.980 33.742 31.823 -0.102 0.000 1.003 231 V HN 0.658 nan 8.190 nan 0.000 0.451 232 V N 1.565 121.367 119.914 -0.185 0.000 2.513 232 V HA 0.793 4.913 4.120 0.000 0.000 0.299 232 V C -0.047 175.835 176.094 -0.353 0.000 1.035 232 V CA -0.504 61.620 62.300 -0.294 0.000 0.889 232 V CB 1.509 33.045 31.823 -0.478 0.000 0.988 232 V HN 0.937 nan 8.190 nan 0.000 0.440 233 T N 0.464 114.786 114.554 -0.387 0.000 2.908 233 T HA 0.700 5.051 4.350 0.000 0.000 0.290 233 T C -0.318 174.080 174.700 -0.504 0.000 1.034 233 T CA -0.292 61.613 62.100 -0.325 0.000 1.010 233 T CB 1.822 70.588 68.868 -0.171 0.000 1.068 233 T HN 0.386 nan 8.240 nan 0.000 0.481 234 F N -0.101 119.844 119.950 -0.008 0.000 2.668 234 F HA 0.254 4.781 4.527 0.000 0.000 0.301 234 F C 1.237 177.024 175.800 -0.021 0.000 1.106 234 F CA -0.877 57.116 58.000 -0.012 0.000 1.289 234 F CB 0.411 39.390 39.000 -0.035 0.000 1.006 234 F HN 0.600 nan 8.300 nan 0.000 0.535 235 D N 3.816 124.264 120.400 0.079 0.000 2.493 235 D HA -0.033 4.607 4.640 0.000 0.000 0.240 235 D C -1.485 174.834 176.300 0.032 0.000 1.142 235 D CA -0.971 53.057 54.000 0.047 0.000 0.872 235 D CB 1.513 42.314 40.800 0.003 0.000 1.173 235 D HN 0.052 nan 8.370 nan 0.000 0.467 236 P HA -0.074 nan 4.420 nan 0.000 0.226 236 P C 0.156 177.472 177.300 0.025 0.000 1.153 236 P CA 0.966 64.089 63.100 0.038 0.000 0.777 236 P CB 0.311 32.042 31.700 0.052 0.000 0.794 237 K N -0.029 120.382 120.400 0.017 0.000 3.050 237 K HA 0.245 4.565 4.320 0.000 0.000 0.185 237 K C -2.117 174.477 176.600 -0.011 0.000 1.147 237 K CA -1.497 54.799 56.287 0.013 0.000 0.916 237 K CB 0.503 33.029 32.500 0.043 0.000 1.119 237 K HN -0.203 nan 8.250 nan 0.000 0.605 238 P HA -0.066 nan 4.420 nan 0.000 0.218 238 P C 0.009 177.235 177.300 -0.124 0.000 1.149 238 P CA 0.687 63.719 63.100 -0.113 0.000 0.817 238 P CB 0.302 31.879 31.700 -0.204 0.000 0.785 239 I N 0.780 121.284 120.570 -0.110 0.000 2.436 239 I HA 0.359 4.529 4.170 0.000 0.000 0.289 239 I C -2.558 173.638 176.117 0.132 0.000 1.010 239 I CA -3.596 57.675 61.300 -0.048 0.000 1.098 239 I CB 1.239 39.095 38.000 -0.241 0.000 1.266 239 I HN -0.222 nan 8.210 nan 0.000 0.434 240 P HA 0.516 nan 4.420 nan 0.000 0.274 240 P C 0.368 177.843 177.300 0.290 0.000 1.237 240 P CA 0.371 63.590 63.100 0.199 0.000 0.793 240 P CB 0.908 32.713 31.700 0.174 0.000 0.977 241 G N 1.115 110.037 108.800 0.202 0.000 2.451 241 G HA2 -0.171 3.789 3.960 0.000 0.000 0.208 241 G HA3 -0.171 3.789 3.960 0.000 0.000 0.208 241 G C -0.729 174.201 174.900 0.049 0.000 1.248 241 G CA -0.251 44.937 45.100 0.147 0.000 0.989 241 G HN 0.548 nan 8.290 nan 0.000 0.559 242 D N 1.064 121.355 120.400 -0.180 0.000 2.934 242 D HA 0.449 5.089 4.640 0.000 0.000 0.237 242 D C -0.688 175.124 176.300 -0.813 0.000 1.158 242 D CA 0.139 53.940 54.000 -0.331 0.000 0.971 242 D CB -0.562 40.011 40.800 -0.378 0.000 1.123 242 D HN 0.429 nan 8.370 nan 0.000 0.467 243 W N 0.694 121.803 121.300 -0.318 0.000 3.129 243 W HA 0.343 5.003 4.660 0.000 0.000 0.333 243 W C 0.104 176.350 176.519 -0.456 0.000 1.141 243 W CA -1.228 55.970 57.345 -0.244 0.000 1.224 243 W CB 0.620 30.084 29.460 0.007 0.000 1.393 243 W HN -0.213 nan 8.180 nan 0.000 0.499 244 N N 0.937 119.600 118.700 -0.061 0.000 2.395 244 N HA 0.284 5.024 4.740 0.000 0.000 0.246 244 N C 0.493 175.999 175.510 -0.007 0.000 1.246 244 N CA 0.715 53.734 53.050 -0.051 0.000 0.879 244 N CB 0.573 39.092 38.487 0.054 0.000 1.098 244 N HN 0.640 nan 8.380 nan 0.000 0.444 245 G N -0.871 107.936 108.800 0.012 0.000 2.532 245 G HA2 0.667 4.627 3.960 0.000 0.000 0.291 245 G HA3 0.667 4.627 3.960 0.000 0.000 0.291 245 G C -1.224 173.681 174.900 0.009 0.000 1.349 245 G CA -0.393 44.718 45.100 0.019 0.000 1.038 245 G HN 0.644 nan 8.290 nan 0.000 0.518 246 A N -0.952 121.869 122.820 0.002 0.000 2.335 246 A HA 0.808 5.129 4.320 0.000 0.000 0.304 246 A C 0.203 177.778 177.584 -0.015 0.000 1.118 246 A CA 0.079 52.102 52.037 -0.023 0.000 0.757 246 A CB 1.352 20.337 19.000 -0.026 0.000 1.188 246 A HN 1.373 nan 8.150 nan 0.000 0.460 247 G N 0.051 108.810 108.800 -0.069 0.000 2.597 247 G HA2 0.675 4.636 3.960 0.000 0.000 0.317 247 G HA3 0.675 4.636 3.960 0.000 0.000 0.317 247 G C -0.208 174.581 174.900 -0.185 0.000 1.230 247 G CA -0.083 44.971 45.100 -0.077 0.000 0.996 247 G HN 1.675 nan 8.290 nan 0.000 0.490 248 A N 0.413 123.143 122.820 -0.150 0.000 3.105 248 A HA 0.513 4.833 4.320 0.000 0.000 0.336 248 A C -0.002 177.529 177.584 -0.089 0.000 1.042 248 A CA -0.579 51.341 52.037 -0.195 0.000 0.851 248 A CB -0.708 18.160 19.000 -0.221 0.000 1.068 248 A HN 0.765 nan 8.150 nan 0.000 0.477 249 H N 0.739 119.768 119.070 -0.068 0.000 3.094 249 H HA 0.121 4.677 4.556 0.000 0.000 0.320 249 H C 0.014 175.323 175.328 -0.032 0.000 1.000 249 H CA 0.665 56.700 56.048 -0.023 0.000 1.413 249 H CB 0.544 30.320 29.762 0.023 0.000 1.405 249 H HN 0.376 nan 8.280 nan 0.000 0.586 250 T N 4.901 119.531 114.554 0.127 0.000 2.788 250 T HA 0.144 4.494 4.350 0.000 0.000 0.296 250 T C 0.142 174.918 174.700 0.127 0.000 1.009 250 T CA -0.996 61.161 62.100 0.094 0.000 0.949 250 T CB 0.313 69.208 68.868 0.044 0.000 0.946 250 T HN 0.546 nan 8.240 nan 0.000 0.453 251 N N 2.758 121.524 118.700 0.111 0.000 2.498 251 N HA 0.382 5.122 4.740 0.000 0.000 0.287 251 N C -1.182 174.376 175.510 0.079 0.000 1.097 251 N CA -0.327 52.759 53.050 0.060 0.000 0.973 251 N CB 1.886 40.326 38.487 -0.078 0.000 1.153 251 N HN 0.673 nan 8.380 nan 0.000 0.472 252 Y N 0.378 120.531 120.300 -0.245 0.000 2.479 252 Y HA 0.325 4.875 4.550 0.000 0.000 0.338 252 Y C -1.146 174.604 175.900 -0.249 0.000 1.055 252 Y CA -0.610 57.291 58.100 -0.331 0.000 1.023 252 Y CB 1.343 39.532 38.460 -0.452 0.000 1.287 252 Y HN 0.605 nan 8.280 nan 0.000 0.447 253 S N 2.735 117.992 115.700 -0.738 0.000 2.537 253 S HA 0.701 5.171 4.470 0.000 0.000 0.270 253 S C -0.943 173.179 174.600 -0.796 0.000 1.142 253 S CA -0.469 57.358 58.200 -0.622 0.000 0.870 253 S CB 1.580 64.671 63.200 -0.181 0.000 1.112 253 S HN 0.874 nan 8.310 nan 0.000 0.466 254 T N -0.696 113.498 114.554 -0.600 0.000 2.952 254 T HA 0.546 4.896 4.350 0.000 0.000 0.286 254 T C 0.979 175.455 174.700 -0.374 0.000 1.024 254 T CA -0.395 61.455 62.100 -0.416 0.000 1.029 254 T CB 1.368 70.103 68.868 -0.221 0.000 1.094 254 T HN 0.694 nan 8.240 nan 0.000 0.515 255 E N 1.408 121.405 120.200 -0.337 0.000 2.113 255 E HA -0.251 4.099 4.350 0.000 0.000 0.210 255 E C 2.136 178.620 176.600 -0.193 0.000 1.040 255 E CA 2.640 58.870 56.400 -0.284 0.000 0.847 255 E CB -0.740 28.856 29.700 -0.174 0.000 0.755 255 E HN 0.794 nan 8.360 nan 0.000 0.459 256 S N -1.105 114.517 115.700 -0.130 0.000 2.481 256 S HA -0.048 4.422 4.470 0.000 0.000 0.231 256 S C 2.018 176.577 174.600 -0.069 0.000 0.996 256 S CA 1.002 59.154 58.200 -0.079 0.000 0.942 256 S CB -0.177 62.997 63.200 -0.043 0.000 0.768 256 S HN 0.237 nan 8.310 nan 0.000 0.520 257 M N 1.389 120.932 119.600 -0.096 0.000 2.288 257 M HA 0.091 4.572 4.480 0.000 0.000 0.266 257 M C 2.026 178.294 176.300 -0.053 0.000 1.072 257 M CA 0.904 56.174 55.300 -0.050 0.000 1.132 257 M CB -0.074 32.499 32.600 -0.045 0.000 1.386 257 M HN 0.357 nan 8.290 nan 0.000 0.432 258 R N -0.287 120.137 120.500 -0.127 0.000 2.317 258 R HA 0.206 4.546 4.340 0.000 0.000 0.208 258 R C 0.620 176.872 176.300 -0.080 0.000 0.914 258 R CA 0.123 56.156 56.100 -0.112 0.000 1.060 258 R CB 0.020 30.190 30.300 -0.217 0.000 1.015 258 R HN 0.172 nan 8.270 nan 0.000 0.498 259 K N 1.338 121.695 120.400 -0.071 0.000 2.177 259 K HA 0.117 4.437 4.320 0.000 0.000 0.238 259 K C -0.335 176.255 176.600 -0.017 0.000 1.015 259 K CA -0.756 55.504 56.287 -0.045 0.000 0.922 259 K CB 0.990 33.459 32.500 -0.051 0.000 1.127 259 K HN -0.242 nan 8.250 nan 0.000 0.469 260 E N -0.050 120.145 120.200 -0.009 0.000 2.502 260 E HA 0.019 4.369 4.350 0.000 0.000 0.261 260 E C 0.275 176.883 176.600 0.014 0.000 0.974 260 E CA 1.728 58.131 56.400 0.005 0.000 0.936 260 E CB 0.218 29.920 29.700 0.004 0.000 0.926 260 E HN 0.699 nan 8.360 nan 0.000 0.459 261 G N 2.948 111.766 108.800 0.031 0.000 2.258 261 G HA2 -0.307 3.653 3.960 0.000 0.000 0.274 261 G HA3 -0.307 3.653 3.960 0.000 0.000 0.274 261 G C 1.021 175.954 174.900 0.056 0.000 1.021 261 G CA 0.754 45.883 45.100 0.049 0.000 0.798 261 G HN 0.770 nan 8.290 nan 0.000 0.507 262 G N -0.524 108.309 108.800 0.056 0.000 2.450 262 G HA2 -0.213 3.747 3.960 0.000 0.000 0.220 262 G HA3 -0.213 3.747 3.960 0.000 0.000 0.220 262 G C 1.366 176.338 174.900 0.120 0.000 1.130 262 G CA 1.545 46.679 45.100 0.056 0.000 0.760 262 G HN 0.591 nan 8.290 nan 0.000 0.557 263 Y N 1.787 122.079 120.300 -0.013 0.000 2.241 263 Y HA -0.130 4.421 4.550 0.000 0.000 0.286 263 Y C 2.634 178.515 175.900 -0.032 0.000 1.166 263 Y CA 1.408 59.500 58.100 -0.014 0.000 1.203 263 Y CB -0.063 38.398 38.460 0.001 0.000 0.977 263 Y HN 0.216 nan 8.280 nan 0.000 0.529 264 E N -0.532 119.655 120.200 -0.021 0.000 2.072 264 E HA -0.134 4.216 4.350 0.000 0.000 0.191 264 E C 2.492 179.027 176.600 -0.108 0.000 0.985 264 E CA 1.473 57.803 56.400 -0.117 0.000 0.801 264 E CB -0.750 28.915 29.700 -0.057 0.000 0.750 264 E HN 0.385 nan 8.360 nan 0.000 0.452 265 V N 1.718 121.605 119.914 -0.044 0.000 2.332 265 V HA -0.252 3.869 4.120 0.000 0.000 0.248 265 V C 2.476 178.545 176.094 -0.042 0.000 1.055 265 V CA 1.457 63.739 62.300 -0.029 0.000 1.038 265 V CB -0.613 31.212 31.823 0.003 0.000 0.651 265 V HN 0.163 nan 8.190 nan 0.000 0.450 266 I N -0.020 120.532 120.570 -0.030 0.000 2.127 266 I HA -0.298 3.872 4.170 0.000 0.000 0.241 266 I C 2.637 178.551 176.117 -0.338 0.000 1.075 266 I CA 1.919 63.175 61.300 -0.073 0.000 1.334 266 I CB -0.444 37.617 38.000 0.101 0.000 1.040 266 I HN 0.273 nan 8.210 nan 0.000 0.405 267 K N 0.775 120.925 120.400 -0.415 0.000 2.152 267 K HA -0.163 4.158 4.320 0.000 0.000 0.206 267 K C 2.190 178.561 176.600 -0.382 0.000 1.048 267 K CA 1.472 57.430 56.287 -0.549 0.000 0.933 267 K CB -0.293 31.919 32.500 -0.480 0.000 0.721 267 K HN 0.359 nan 8.250 nan 0.000 0.447 268 A N 1.686 124.362 122.820 -0.239 0.000 1.873 268 A HA -0.066 4.254 4.320 0.000 0.000 0.215 268 A C 2.436 179.943 177.584 -0.129 0.000 1.186 268 A CA 1.656 53.604 52.037 -0.150 0.000 0.616 268 A CB -0.726 18.221 19.000 -0.088 0.000 0.823 268 A HN 0.307 nan 8.150 nan 0.000 0.442 269 A N 0.111 122.863 122.820 -0.114 0.000 1.883 269 A HA -0.139 4.181 4.320 0.000 0.000 0.217 269 A C 2.118 179.598 177.584 -0.175 0.000 1.186 269 A CA 1.636 53.649 52.037 -0.041 0.000 0.624 269 A CB -0.714 18.349 19.000 0.105 0.000 0.822 269 A HN 0.504 nan 8.150 nan 0.000 0.444 270 I N -0.757 119.552 120.570 -0.435 0.000 2.151 270 I HA -0.279 3.891 4.170 0.000 0.000 0.243 270 I C 2.575 178.510 176.117 -0.304 0.000 1.080 270 I CA 1.827 62.844 61.300 -0.471 0.000 1.339 270 I CB -0.327 37.169 38.000 -0.840 0.000 1.039 270 I HN 0.323 nan 8.210 nan 0.000 0.409 271 E N 1.426 121.461 120.200 -0.275 0.000 2.085 271 E HA -0.217 4.133 4.350 0.000 0.000 0.194 271 E C 2.072 178.591 176.600 -0.135 0.000 0.994 271 E CA 1.539 57.828 56.400 -0.185 0.000 0.801 271 E CB -0.040 29.582 29.700 -0.130 0.000 0.743 271 E HN 0.334 nan 8.360 nan 0.000 0.453 272 K N -0.134 120.236 120.400 -0.050 0.000 2.057 272 K HA -0.100 4.220 4.320 0.000 0.000 0.206 272 K C 2.365 178.932 176.600 -0.054 0.000 1.050 272 K CA 1.199 57.556 56.287 0.117 0.000 0.935 272 K CB -0.337 32.309 32.500 0.245 0.000 0.715 272 K HN 0.199 nan 8.250 nan 0.000 0.439 273 L N 1.507 122.633 121.223 -0.162 0.000 2.042 273 L HA -0.214 4.126 4.340 0.000 0.000 0.210 273 L C 2.714 179.241 176.870 -0.572 0.000 1.076 273 L CA 1.359 56.024 54.840 -0.291 0.000 0.749 273 L CB -0.462 41.566 42.059 -0.051 0.000 0.893 273 L HN 0.216 nan 8.230 nan 0.000 0.432 274 K N 0.605 120.460 120.400 -0.908 0.000 2.074 274 K HA -0.217 4.104 4.320 0.000 0.000 0.209 274 K C 2.068 178.335 176.600 -0.555 0.000 1.048 274 K CA 1.526 57.027 56.287 -1.310 0.000 0.926 274 K CB -0.130 31.823 32.500 -0.912 0.000 0.713 274 K HN 0.268 nan 8.250 nan 0.000 0.444 275 L N 0.020 121.065 121.223 -0.296 0.000 2.156 275 L HA -0.081 4.259 4.340 0.000 0.000 0.208 275 L C 1.722 178.489 176.870 -0.173 0.000 1.095 275 L CA 0.920 55.688 54.840 -0.119 0.000 0.770 275 L CB -0.126 41.998 42.059 0.108 0.000 0.914 275 L HN 0.073 nan 8.230 nan 0.000 0.439 276 R N -1.243 119.069 120.500 -0.313 0.000 2.609 276 R HA 0.059 4.399 4.340 0.000 0.000 0.326 276 R C 1.455 177.591 176.300 -0.275 0.000 1.090 276 R CA -0.147 55.739 56.100 -0.356 0.000 1.072 276 R CB -0.130 29.831 30.300 -0.565 0.000 1.330 276 R HN 0.349 nan 8.270 nan 0.000 0.572 277 H N 1.736 120.649 119.070 -0.263 0.000 2.267 277 H HA -0.156 4.401 4.556 0.000 0.000 0.297 277 H C 1.511 176.794 175.328 -0.075 0.000 1.080 277 H CA 1.869 57.841 56.048 -0.126 0.000 1.278 277 H CB 0.516 30.278 29.762 -0.000 0.000 1.365 277 H HN -0.035 nan 8.280 nan 0.000 0.489 278 K N 0.458 120.848 120.400 -0.017 0.000 2.077 278 K HA -0.182 4.139 4.320 0.000 0.000 0.213 278 K C 2.261 178.787 176.600 -0.124 0.000 1.051 278 K CA 2.324 58.579 56.287 -0.054 0.000 0.929 278 K CB -0.056 32.450 32.500 0.010 0.000 0.715 278 K HN 0.576 nan 8.250 nan 0.000 0.451 279 E N -1.160 118.975 120.200 -0.109 0.000 2.230 279 E HA -0.148 4.202 4.350 0.000 0.000 0.192 279 E C 1.862 178.386 176.600 -0.126 0.000 0.987 279 E CA 1.043 57.386 56.400 -0.095 0.000 0.841 279 E CB -0.434 29.215 29.700 -0.085 0.000 0.783 279 E HN 0.572 nan 8.360 nan 0.000 0.481 280 H N 0.791 119.625 119.070 -0.393 0.000 2.299 280 H HA -0.035 4.521 4.556 0.000 0.000 0.302 280 H C 2.184 177.027 175.328 -0.808 0.000 1.078 280 H CA 0.990 56.630 56.048 -0.680 0.000 1.323 280 H CB 0.193 29.461 29.762 -0.824 0.000 1.381 280 H HN 0.056 nan 8.280 nan 0.000 0.498 281 I N 1.425 121.683 120.570 -0.520 0.000 2.113 281 I HA -0.306 3.864 4.170 0.000 0.000 0.242 281 I C 2.788 178.831 176.117 -0.123 0.000 1.057 281 I CA 1.402 62.519 61.300 -0.305 0.000 1.314 281 I CB -1.447 36.391 38.000 -0.270 0.000 1.022 281 I HN 0.214 nan 8.210 nan 0.000 0.408 282 A N -0.045 122.707 122.820 -0.114 0.000 2.076 282 A HA -0.012 4.308 4.320 0.000 0.000 0.220 282 A C 2.098 179.676 177.584 -0.009 0.000 1.160 282 A CA 1.833 53.844 52.037 -0.044 0.000 0.653 282 A CB -0.575 18.397 19.000 -0.046 0.000 0.801 282 A HN 0.480 nan 8.150 nan 0.000 0.455 283 A N -2.890 119.920 122.820 -0.017 0.000 2.503 283 A HA 0.453 4.774 4.320 0.000 0.000 0.263 283 A C 0.889 178.621 177.584 0.247 0.000 1.258 283 A CA -0.288 51.786 52.037 0.063 0.000 0.936 283 A CB -0.169 18.831 19.000 0.001 0.000 1.070 283 A HN 0.557 nan 8.150 nan 0.000 0.522 284 Y N 0.434 120.721 120.300 -0.022 0.000 2.524 284 Y HA 0.376 4.926 4.550 0.000 0.000 0.266 284 Y C 1.151 177.051 175.900 0.001 0.000 1.180 284 Y CA 0.157 58.252 58.100 -0.009 0.000 1.244 284 Y CB 0.510 38.977 38.460 0.012 0.000 1.125 284 Y HN 0.498 nan 8.280 nan 0.000 0.524 285 G N 1.902 110.782 108.800 0.133 0.000 2.885 285 G HA2 -0.149 3.811 3.960 0.000 0.000 0.685 285 G HA3 -0.149 3.811 3.960 0.000 0.000 0.685 285 G C -0.957 173.989 174.900 0.077 0.000 1.216 285 G CA -1.034 44.111 45.100 0.075 0.000 0.790 285 G HN 0.262 nan 8.290 nan 0.000 0.631 286 E N 0.918 121.157 120.200 0.064 0.000 2.343 286 E HA 0.555 4.905 4.350 0.000 0.000 0.269 286 E C 1.223 177.858 176.600 0.059 0.000 1.047 286 E CA -0.119 56.317 56.400 0.060 0.000 0.874 286 E CB 1.516 31.248 29.700 0.053 0.000 1.033 286 E HN 2.395 nan 8.360 nan 0.000 0.409 287 G N 2.902 111.736 108.800 0.057 0.000 2.199 287 G HA2 -0.405 3.555 3.960 0.000 0.000 0.254 287 G HA3 -0.405 3.555 3.960 0.000 0.000 0.254 287 G C 0.777 175.716 174.900 0.064 0.000 0.982 287 G CA 0.422 45.556 45.100 0.057 0.000 0.632 287 G HN 0.753 nan 8.290 nan 0.000 0.529 288 N N 0.505 119.248 118.700 0.072 0.000 2.348 288 N HA -0.107 4.633 4.740 0.000 0.000 0.185 288 N C 1.963 177.524 175.510 0.085 0.000 1.019 288 N CA 1.546 54.647 53.050 0.085 0.000 0.880 288 N CB -0.065 38.484 38.487 0.104 0.000 0.965 288 N HN 0.691 nan 8.380 nan 0.000 0.437 289 E N 0.404 120.650 120.200 0.075 0.000 2.160 289 E HA -0.172 4.179 4.350 0.000 0.000 0.195 289 E C 1.606 178.251 176.600 0.075 0.000 0.991 289 E CA 0.966 57.410 56.400 0.073 0.000 0.810 289 E CB -0.063 29.675 29.700 0.063 0.000 0.742 289 E HN 0.382 nan 8.360 nan 0.000 0.466 290 R N 0.190 120.733 120.500 0.072 0.000 2.193 290 R HA 0.105 4.445 4.340 0.000 0.000 0.213 290 R C 2.324 178.674 176.300 0.084 0.000 1.055 290 R CA 0.949 57.094 56.100 0.074 0.000 0.995 290 R CB -0.099 30.241 30.300 0.066 0.000 0.893 290 R HN 0.091 nan 8.270 nan 0.000 0.459 291 R N 1.031 121.583 120.500 0.085 0.000 2.064 291 R HA 0.072 4.412 4.340 0.000 0.000 0.221 291 R C 0.329 176.695 176.300 0.110 0.000 1.136 291 R CA 0.588 56.745 56.100 0.096 0.000 0.980 291 R CB 0.075 30.428 30.300 0.088 0.000 0.876 291 R HN 0.043 nan 8.270 nan 0.000 0.437 292 L N 2.793 124.080 121.223 0.106 0.000 2.404 292 L HA 0.166 4.506 4.340 0.000 0.000 0.277 292 L C 0.496 177.423 176.870 0.094 0.000 1.184 292 L CA -0.170 54.735 54.840 0.108 0.000 1.013 292 L CB 1.159 43.291 42.059 0.122 0.000 1.318 292 L HN 0.434 nan 8.230 nan 0.000 0.435 293 T N -3.497 111.109 114.554 0.087 0.000 3.003 293 T HA 0.263 4.614 4.350 0.000 0.000 0.261 293 T C 1.333 176.055 174.700 0.037 0.000 1.003 293 T CA 0.396 62.537 62.100 0.068 0.000 0.917 293 T CB 0.971 69.889 68.868 0.083 0.000 1.084 293 T HN 0.639 nan 8.240 nan 0.000 0.522 294 G N 1.571 110.390 108.800 0.032 0.000 2.241 294 G HA2 -0.229 3.731 3.960 0.000 0.000 0.244 294 G HA3 -0.229 3.731 3.960 0.000 0.000 0.244 294 G C 0.244 175.122 174.900 -0.036 0.000 0.998 294 G CA -0.029 45.070 45.100 -0.002 0.000 0.621 294 G HN 0.699 nan 8.290 nan 0.000 0.519 295 R N -0.670 119.798 120.500 -0.054 0.000 2.700 295 R HA 0.601 4.941 4.340 0.000 0.000 0.253 295 R C 0.787 177.022 176.300 -0.109 0.000 1.091 295 R CA -0.465 55.527 56.100 -0.181 0.000 1.104 295 R CB 0.279 30.373 30.300 -0.343 0.000 1.202 295 R HN 0.395 nan 8.270 nan 0.000 0.532 296 H N 1.242 120.307 119.070 -0.008 0.000 2.713 296 H HA -0.162 4.394 4.556 0.000 0.000 0.311 296 H C -0.694 174.642 175.328 0.013 0.000 1.175 296 H CA 1.111 57.160 56.048 0.001 0.000 1.143 296 H CB -1.645 28.130 29.762 0.023 0.000 1.434 296 H HN 0.850 nan 8.280 nan 0.000 0.418 297 E N -1.578 118.653 120.200 0.052 0.000 2.513 297 E HA -0.190 4.160 4.350 0.000 0.000 0.257 297 E C 0.237 176.876 176.600 0.065 0.000 1.098 297 E CA 0.991 57.416 56.400 0.041 0.000 0.752 297 E CB -1.344 28.382 29.700 0.043 0.000 1.324 297 E HN 0.773 nan 8.360 nan 0.000 0.403 298 T N -3.247 111.343 114.554 0.059 0.000 2.916 298 T HA 0.782 5.132 4.350 0.000 0.000 0.292 298 T C -0.078 174.640 174.700 0.030 0.000 1.064 298 T CA -0.432 61.707 62.100 0.064 0.000 1.011 298 T CB 2.328 71.255 68.868 0.099 0.000 1.152 298 T HN 0.364 nan 8.240 nan 0.000 0.510 299 A N 1.110 123.948 122.820 0.030 0.000 2.303 299 A HA 0.612 4.933 4.320 0.000 0.000 0.317 299 A C -0.005 177.607 177.584 0.047 0.000 1.149 299 A CA -0.673 51.371 52.037 0.013 0.000 0.822 299 A CB 0.320 19.307 19.000 -0.021 0.000 1.131 299 A HN 1.016 nan 8.150 nan 0.000 0.493 300 D N 0.976 121.398 120.400 0.036 0.000 2.488 300 D HA 0.086 4.726 4.640 0.000 0.000 0.238 300 D C 1.209 177.570 176.300 0.102 0.000 1.138 300 D CA 0.245 54.279 54.000 0.057 0.000 0.873 300 D CB 0.237 41.059 40.800 0.035 0.000 1.183 300 D HN 0.371 nan 8.370 nan 0.000 0.458 301 I N 1.956 122.602 120.570 0.128 0.000 2.335 301 I HA -0.248 3.923 4.170 0.000 0.000 0.251 301 I C 1.688 177.971 176.117 0.277 0.000 1.129 301 I CA 0.939 62.354 61.300 0.192 0.000 1.402 301 I CB -0.509 37.574 38.000 0.139 0.000 1.069 301 I HN 0.360 nan 8.210 nan 0.000 0.424 302 N N 0.544 119.342 118.700 0.162 0.000 2.333 302 N HA -0.015 4.726 4.740 0.000 0.000 0.178 302 N C 1.111 176.652 175.510 0.051 0.000 1.018 302 N CA 1.277 54.406 53.050 0.133 0.000 0.882 302 N CB -0.220 38.315 38.487 0.080 0.000 0.984 302 N HN 0.561 nan 8.380 nan 0.000 0.434 303 T N -1.827 112.730 114.554 0.004 0.000 2.902 303 T HA 0.469 4.819 4.350 0.000 0.000 0.280 303 T C -0.425 174.158 174.700 -0.194 0.000 0.992 303 T CA -0.773 61.291 62.100 -0.060 0.000 1.015 303 T CB 1.518 70.371 68.868 -0.024 0.000 1.044 303 T HN 0.029 nan 8.240 nan 0.000 0.520 304 F N 1.605 121.349 119.950 -0.343 0.000 2.495 304 F HA 0.637 5.165 4.527 0.000 0.000 0.327 304 F C -0.341 175.418 175.800 -0.068 0.000 1.103 304 F CA -0.273 57.547 58.000 -0.300 0.000 0.949 304 F CB 1.779 40.553 39.000 -0.376 0.000 1.142 304 F HN 1.024 nan 8.300 nan 0.000 0.457 305 S N 5.201 120.645 115.700 -0.428 0.000 2.607 305 S HA 0.697 5.167 4.470 0.000 0.000 0.273 305 S C -1.637 172.854 174.600 -0.182 0.000 1.148 305 S CA -0.856 57.255 58.200 -0.148 0.000 0.833 305 S CB 2.090 65.224 63.200 -0.110 0.000 1.130 305 S HN 1.002 nan 8.310 nan 0.000 0.470 306 W N 0.161 121.377 121.300 -0.139 0.000 3.062 306 W HA 0.832 5.493 4.660 0.000 0.000 0.336 306 W C -0.661 175.839 176.519 -0.032 0.000 1.224 306 W CA -0.835 56.453 57.345 -0.096 0.000 1.159 306 W CB 0.993 30.438 29.460 -0.025 0.000 1.454 306 W HN 1.306 nan 8.180 nan 0.000 0.569 307 G N -0.250 108.542 108.800 -0.014 0.000 2.506 307 G HA2 0.416 4.376 3.960 0.000 0.000 0.292 307 G HA3 0.416 4.376 3.960 0.000 0.000 0.292 307 G C -0.952 173.979 174.900 0.053 0.000 1.425 307 G CA -0.319 44.656 45.100 -0.209 0.000 0.788 307 G HN 0.456 nan 8.290 nan 0.000 0.490 308 V N 0.611 120.525 119.914 -0.000 0.000 2.261 308 V HA 0.256 4.376 4.120 0.000 0.000 0.235 308 V C 2.503 178.631 176.094 0.056 0.000 1.044 308 V CA 2.188 64.536 62.300 0.080 0.000 1.007 308 V CB -0.417 31.445 31.823 0.065 0.000 0.647 308 V HN 1.154 nan 8.190 nan 0.000 0.462 309 A N 0.646 123.476 122.820 0.017 0.000 2.833 309 A HA 0.297 4.618 4.320 0.000 0.000 0.293 309 A C 0.399 177.985 177.584 0.004 0.000 1.338 309 A CA -0.103 51.944 52.037 0.017 0.000 0.959 309 A CB -0.830 18.173 19.000 0.006 0.000 1.094 309 A HN 0.437 nan 8.150 nan 0.000 0.569 310 N N 0.646 119.348 118.700 0.004 0.000 2.500 310 N HA 0.205 4.945 4.740 0.000 0.000 0.236 310 N C 0.678 176.178 175.510 -0.017 0.000 1.022 310 N CA -0.222 52.817 53.050 -0.019 0.000 0.935 310 N CB 0.444 38.904 38.487 -0.046 0.000 1.147 310 N HN 0.346 nan 8.380 nan 0.000 0.512 311 R N 1.627 122.112 120.500 -0.024 0.000 2.310 311 R HA 0.129 4.469 4.340 0.000 0.000 0.202 311 R C 1.290 177.573 176.300 -0.029 0.000 0.933 311 R CA 0.362 56.447 56.100 -0.025 0.000 1.054 311 R CB 0.372 30.660 30.300 -0.020 0.000 0.985 311 R HN 0.516 nan 8.270 nan 0.000 0.489 312 G N -0.038 108.739 108.800 -0.037 0.000 3.042 312 G HA2 0.164 4.124 3.960 0.000 0.000 0.212 312 G HA3 0.164 4.124 3.960 0.000 0.000 0.212 312 G C 0.274 175.146 174.900 -0.047 0.000 1.166 312 G CA 0.019 45.095 45.100 -0.040 0.000 0.767 312 G HN 0.254 nan 8.290 nan 0.000 0.546 313 A N -0.189 122.600 122.820 -0.052 0.000 2.282 313 A HA 0.657 4.977 4.320 0.000 0.000 0.319 313 A C 1.533 179.065 177.584 -0.087 0.000 1.121 313 A CA 0.094 52.087 52.037 -0.074 0.000 0.836 313 A CB 1.014 19.978 19.000 -0.059 0.000 1.146 313 A HN 0.086 nan 8.150 nan 0.000 0.494 314 S N -0.795 114.795 115.700 -0.184 0.000 2.382 314 S HA -0.001 4.469 4.470 0.000 0.000 0.228 314 S C 0.611 175.144 174.600 -0.112 0.000 1.027 314 S CA 1.243 59.317 58.200 -0.210 0.000 0.991 314 S CB -0.170 62.705 63.200 -0.543 0.000 0.823 314 S HN 0.529 nan 8.310 nan 0.000 0.469 315 V N 0.962 120.826 119.914 -0.084 0.000 2.789 315 V HA 0.542 4.662 4.120 0.000 0.000 0.311 315 V C -0.334 175.875 176.094 0.193 0.000 1.073 315 V CA -1.016 61.360 62.300 0.127 0.000 0.921 315 V CB 2.163 34.100 31.823 0.190 0.000 1.009 315 V HN 0.247 nan 8.190 nan 0.000 0.426 316 R N 2.611 123.249 120.500 0.231 0.000 2.686 316 R HA 0.839 5.179 4.340 0.000 0.000 0.286 316 R C -2.174 174.291 176.300 0.276 0.000 0.969 316 R CA -0.432 55.797 56.100 0.215 0.000 0.898 316 R CB 2.277 32.641 30.300 0.108 0.000 1.183 316 R HN 0.483 nan 8.270 nan 0.000 0.456 317 V N 3.004 123.075 119.914 0.261 0.000 2.448 317 V HA 0.474 4.594 4.120 0.000 0.000 0.295 317 V C 0.711 176.846 176.094 0.069 0.000 1.025 317 V CA -0.657 61.763 62.300 0.200 0.000 0.859 317 V CB 1.593 33.599 31.823 0.304 0.000 0.988 317 V HN 0.969 nan 8.190 nan 0.000 0.431 318 G N 3.249 112.013 108.800 -0.059 0.000 2.491 318 G HA2 0.156 4.116 3.960 0.000 0.000 0.238 318 G HA3 0.156 4.116 3.960 0.000 0.000 0.238 318 G C 0.893 175.745 174.900 -0.080 0.000 1.277 318 G CA -0.330 44.723 45.100 -0.078 0.000 0.851 318 G HN 0.632 nan 8.290 nan 0.000 0.573 319 R N 0.657 121.132 120.500 -0.041 0.000 2.103 319 R HA -0.120 4.221 4.340 0.000 0.000 0.242 319 R C 2.222 178.475 176.300 -0.078 0.000 1.142 319 R CA 1.511 57.582 56.100 -0.047 0.000 0.960 319 R CB -0.579 29.709 30.300 -0.019 0.000 0.858 319 R HN 0.845 nan 8.270 nan 0.000 0.439 320 E N -0.123 120.036 120.200 -0.069 0.000 2.058 320 E HA -0.182 4.168 4.350 0.000 0.000 0.194 320 E C 1.749 178.277 176.600 -0.119 0.000 0.997 320 E CA 2.126 58.486 56.400 -0.067 0.000 0.801 320 E CB 0.030 29.712 29.700 -0.030 0.000 0.746 320 E HN 0.469 nan 8.360 nan 0.000 0.450 321 T N -1.563 112.877 114.554 -0.191 0.000 3.023 321 T HA -0.089 4.262 4.350 0.000 0.000 0.266 321 T C 1.723 176.207 174.700 -0.359 0.000 1.093 321 T CA 1.171 63.127 62.100 -0.241 0.000 1.129 321 T CB 0.090 68.778 68.868 -0.299 0.000 0.899 321 T HN 0.202 nan 8.240 nan 0.000 0.491 322 E N 0.789 120.761 120.200 -0.380 0.000 2.028 322 E HA -0.210 4.140 4.350 0.000 0.000 0.190 322 E C 2.372 178.769 176.600 -0.339 0.000 0.984 322 E CA 0.900 56.964 56.400 -0.559 0.000 0.800 322 E CB -0.304 29.218 29.700 -0.296 0.000 0.758 322 E HN 0.665 nan 8.360 nan 0.000 0.448 323 Q N 0.099 119.789 119.800 -0.183 0.000 2.226 323 Q HA -0.120 4.220 4.340 0.000 0.000 0.204 323 Q C 1.027 176.973 176.000 -0.090 0.000 0.975 323 Q CA 1.448 57.190 55.803 -0.102 0.000 0.866 323 Q CB -0.011 28.689 28.738 -0.064 0.000 0.915 323 Q HN 0.383 nan 8.270 nan 0.000 0.440 324 N N -1.407 117.226 118.700 -0.112 0.000 2.280 324 N HA 0.096 4.836 4.740 0.000 0.000 0.192 324 N C 0.586 176.056 175.510 -0.068 0.000 1.109 324 N CA 0.258 53.266 53.050 -0.070 0.000 0.855 324 N CB 0.714 39.171 38.487 -0.051 0.000 0.974 324 N HN 0.302 nan 8.380 nan 0.000 0.482 325 G N 2.204 110.930 108.800 -0.124 0.000 2.225 325 G HA2 -0.352 3.608 3.960 0.000 0.000 0.272 325 G HA3 -0.352 3.608 3.960 0.000 0.000 0.272 325 G C -0.061 174.845 174.900 0.009 0.000 0.996 325 G CA 1.311 46.380 45.100 -0.053 0.000 0.710 325 G HN 0.543 nan 8.290 nan 0.000 0.522 326 K N -2.381 117.991 120.400 -0.047 0.000 2.546 326 K HA 0.781 5.101 4.320 0.000 0.000 0.264 326 K C 0.289 176.869 176.600 -0.033 0.000 0.937 326 K CA -0.536 55.747 56.287 -0.005 0.000 0.833 326 K CB 1.812 34.314 32.500 0.003 0.000 1.378 326 K HN 1.271 nan 8.250 nan 0.000 0.432 327 G N 0.910 109.712 108.800 0.003 0.000 2.520 327 G HA2 0.174 4.134 3.960 0.000 0.000 0.067 327 G HA3 0.174 4.134 3.960 0.000 0.000 0.067 327 G C -1.893 173.076 174.900 0.115 0.000 0.977 327 G CA 0.028 45.143 45.100 0.025 0.000 1.152 327 G HN 0.898 nan 8.290 nan 0.000 0.479 328 Y N -0.337 120.013 120.300 0.082 0.000 2.677 328 Y HA 0.863 5.413 4.550 0.000 0.000 0.334 328 Y C -0.686 175.345 175.900 0.218 0.000 1.154 328 Y CA -2.005 56.142 58.100 0.078 0.000 1.070 328 Y CB 1.045 39.514 38.460 0.015 0.000 1.294 328 Y HN 1.057 nan 8.280 nan 0.000 0.475 329 F N -1.096 119.048 119.950 0.323 0.000 2.654 329 F HA 0.751 5.278 4.527 0.000 0.000 0.334 329 F C -0.948 175.091 175.800 0.399 0.000 1.078 329 F CA -1.320 56.840 58.000 0.267 0.000 0.986 329 F CB 2.118 41.231 39.000 0.188 0.000 1.362 329 F HN 0.667 nan 8.300 nan 0.000 0.498 330 E N 1.393 121.860 120.200 0.444 0.000 2.155 330 E HA 0.141 4.491 4.350 0.000 0.000 0.264 330 E C -1.793 174.998 176.600 0.318 0.000 0.886 330 E CA -0.694 55.878 56.400 0.288 0.000 0.752 330 E CB 1.172 31.009 29.700 0.228 0.000 1.133 330 E HN 0.692 nan 8.360 nan 0.000 0.414 331 D N 4.099 124.660 120.400 0.267 0.000 2.365 331 D HA 0.103 4.743 4.640 0.000 0.000 0.237 331 D C 0.455 176.847 176.300 0.153 0.000 1.190 331 D CA -0.108 54.066 54.000 0.290 0.000 0.867 331 D CB 0.605 41.614 40.800 0.349 0.000 1.050 331 D HN 0.452 nan 8.370 nan 0.000 0.491 332 R N 2.857 123.399 120.500 0.070 0.000 2.310 332 R HA 0.157 4.498 4.340 0.000 0.000 0.202 332 R C 1.546 177.932 176.300 0.144 0.000 0.933 332 R CA 0.045 56.109 56.100 -0.060 0.000 1.054 332 R CB 0.593 30.747 30.300 -0.242 0.000 0.985 332 R HN 0.282 nan 8.270 nan 0.000 0.489 333 R N 0.732 121.361 120.500 0.215 0.000 2.119 333 R HA 0.039 4.380 4.340 0.000 0.000 0.222 333 R C -1.678 174.764 176.300 0.236 0.000 1.088 333 R CA 0.162 56.439 56.100 0.296 0.000 0.984 333 R CB -0.945 29.638 30.300 0.472 0.000 0.884 333 R HN 0.122 nan 8.270 nan 0.000 0.447 334 P HA 0.033 nan 4.420 nan 0.000 0.271 334 P C -0.781 176.489 177.300 -0.051 0.000 1.220 334 P CA 0.169 63.121 63.100 -0.246 0.000 0.768 334 P CB 1.095 32.457 31.700 -0.564 0.000 0.848 335 A N 3.026 125.839 122.820 -0.011 0.000 2.406 335 A HA 0.200 4.520 4.320 0.000 0.000 0.243 335 A C 1.629 179.183 177.584 -0.050 0.000 1.082 335 A CA 0.395 52.435 52.037 0.004 0.000 0.786 335 A CB -0.348 18.675 19.000 0.037 0.000 1.029 335 A HN 0.603 nan 8.150 nan 0.000 0.495 336 S N 0.639 116.329 115.700 -0.018 0.000 2.442 336 S HA -0.180 4.290 4.470 0.000 0.000 0.236 336 S C 0.973 175.552 174.600 -0.035 0.000 1.007 336 S CA 1.273 59.467 58.200 -0.010 0.000 0.965 336 S CB -0.524 62.731 63.200 0.092 0.000 0.773 336 S HN 0.908 nan 8.310 nan 0.000 0.504 337 N N 1.282 119.973 118.700 -0.015 0.000 2.270 337 N HA 0.112 4.853 4.740 0.000 0.000 0.198 337 N C 0.577 176.023 175.510 -0.106 0.000 1.117 337 N CA -0.241 52.779 53.050 -0.050 0.000 0.845 337 N CB -0.514 38.006 38.487 0.055 0.000 0.980 337 N HN 0.463 nan 8.380 nan 0.000 0.486 338 M N 1.235 120.751 119.600 -0.140 0.000 2.235 338 M HA -0.030 4.450 4.480 0.000 0.000 0.336 338 M C -0.687 175.480 176.300 -0.221 0.000 1.146 338 M CA 0.587 55.793 55.300 -0.157 0.000 1.018 338 M CB 0.307 32.772 32.600 -0.224 0.000 1.694 338 M HN 0.023 nan 8.290 nan 0.000 0.451 339 D N 7.209 127.559 120.400 -0.083 0.000 2.325 339 D HA 0.272 4.912 4.640 0.000 0.000 0.251 339 D C -1.804 174.420 176.300 -0.126 0.000 1.196 339 D CA -1.896 52.099 54.000 -0.008 0.000 0.866 339 D CB 1.174 42.119 40.800 0.242 0.000 1.101 339 D HN 0.393 nan 8.370 nan 0.000 0.476 340 P HA -0.179 nan 4.420 nan 0.000 0.217 340 P C 1.094 178.297 177.300 -0.160 0.000 1.150 340 P CA 0.933 63.821 63.100 -0.353 0.000 0.832 340 P CB 0.139 31.509 31.700 -0.550 0.000 0.787 341 Y N 0.463 120.821 120.300 0.098 0.000 2.081 341 Y HA -0.191 4.359 4.550 0.000 0.000 0.280 341 Y C 2.706 178.659 175.900 0.089 0.000 1.163 341 Y CA 0.786 58.971 58.100 0.142 0.000 1.135 341 Y CB -1.958 36.627 38.460 0.208 0.000 0.970 341 Y HN -0.233 nan 8.280 nan 0.000 0.498 342 V N -1.054 118.999 119.914 0.233 0.000 2.261 342 V HA -0.261 3.859 4.120 0.000 0.000 0.246 342 V C 2.347 178.468 176.094 0.045 0.000 1.047 342 V CA 1.759 64.130 62.300 0.118 0.000 1.015 342 V CB -1.017 30.868 31.823 0.104 0.000 0.642 342 V HN 0.248 nan 8.190 nan 0.000 0.446 343 V N -0.822 119.088 119.914 -0.007 0.000 2.358 343 V HA -0.256 3.864 4.120 0.000 0.000 0.246 343 V C 2.619 178.678 176.094 -0.057 0.000 1.047 343 V CA 2.596 64.867 62.300 -0.048 0.000 1.035 343 V CB -0.602 31.078 31.823 -0.238 0.000 0.658 343 V HN 0.612 nan 8.190 nan 0.000 0.452 344 T N -0.094 114.381 114.554 -0.131 0.000 2.737 344 T HA -0.154 4.196 4.350 0.000 0.000 0.265 344 T C 2.134 176.863 174.700 0.047 0.000 1.038 344 T CA 2.055 63.974 62.100 -0.302 0.000 1.144 344 T CB -0.198 68.350 68.868 -0.534 0.000 0.866 344 T HN 0.738 nan 8.240 nan 0.000 0.434 345 S N 0.615 116.378 115.700 0.105 0.000 2.395 345 S HA -0.004 4.466 4.470 0.000 0.000 0.225 345 S C 2.186 176.730 174.600 -0.093 0.000 1.027 345 S CA 1.054 59.189 58.200 -0.109 0.000 0.965 345 S CB -0.584 62.525 63.200 -0.152 0.000 0.812 345 S HN 0.518 nan 8.310 nan 0.000 0.482 346 M N 1.105 120.671 119.600 -0.057 0.000 2.213 346 M HA 0.038 4.518 4.480 0.000 0.000 0.263 346 M C 1.830 178.125 176.300 -0.008 0.000 1.062 346 M CA 1.507 56.742 55.300 -0.108 0.000 1.105 346 M CB -0.351 32.100 32.600 -0.248 0.000 1.385 346 M HN 0.345 nan 8.290 nan 0.000 0.417 347 I N -0.063 120.549 120.570 0.069 0.000 2.286 347 I HA -0.205 3.965 4.170 0.000 0.000 0.245 347 I C 2.579 178.720 176.117 0.040 0.000 1.104 347 I CA 1.030 62.404 61.300 0.122 0.000 1.397 347 I CB -0.607 37.389 38.000 -0.008 0.000 1.072 347 I HN 0.363 nan 8.210 nan 0.000 0.417 348 A N 0.120 122.988 122.820 0.080 0.000 1.902 348 A HA -0.252 4.068 4.320 0.000 0.000 0.217 348 A C 2.340 179.996 177.584 0.120 0.000 1.181 348 A CA 1.750 53.884 52.037 0.162 0.000 0.623 348 A CB -0.552 18.527 19.000 0.132 0.000 0.818 348 A HN 0.440 nan 8.150 nan 0.000 0.443 349 E N -0.918 119.313 120.200 0.053 0.000 2.072 349 E HA -0.127 4.224 4.350 0.000 0.000 0.190 349 E C 1.807 178.494 176.600 0.145 0.000 0.982 349 E CA 1.487 57.927 56.400 0.066 0.000 0.803 349 E CB -0.086 29.616 29.700 0.003 0.000 0.755 349 E HN 0.525 nan 8.360 nan 0.000 0.453 350 T N -0.357 114.283 114.554 0.144 0.000 3.007 350 T HA -0.062 4.288 4.350 0.000 0.000 0.270 350 T C 1.585 176.449 174.700 0.272 0.000 1.107 350 T CA 1.352 63.541 62.100 0.147 0.000 1.118 350 T CB -0.024 68.897 68.868 0.087 0.000 0.889 350 T HN 0.096 nan 8.240 nan 0.000 0.506 351 T N 0.102 114.805 114.554 0.249 0.000 3.018 351 T HA 0.375 4.726 4.350 0.000 0.000 0.246 351 T C 1.569 176.417 174.700 0.248 0.000 1.026 351 T CA 0.036 62.301 62.100 0.275 0.000 1.081 351 T CB 0.230 69.309 68.868 0.353 0.000 0.970 351 T HN 0.229 nan 8.240 nan 0.000 0.475 352 I N -0.381 120.323 120.570 0.224 0.000 3.341 352 I HA 0.088 4.258 4.170 0.000 0.000 0.243 352 I C 2.191 178.395 176.117 0.145 0.000 1.094 352 I CA 0.267 61.669 61.300 0.170 0.000 1.507 352 I CB -0.189 37.910 38.000 0.164 0.000 1.441 352 I HN -0.068 nan 8.210 nan 0.000 0.465 353 V N 0.367 120.371 119.914 0.151 0.000 2.220 353 V HA -0.247 3.873 4.120 0.000 0.000 0.246 353 V C 0.884 177.086 176.094 0.180 0.000 1.049 353 V CA 1.328 63.710 62.300 0.137 0.000 1.003 353 V CB -0.539 31.356 31.823 0.119 0.000 0.634 353 V HN 0.497 nan 8.190 nan 0.000 0.444 354 W N 1.721 123.037 121.300 0.026 0.000 2.193 354 W HA 0.344 5.005 4.660 0.000 0.000 0.338 354 W C 0.424 176.950 176.519 0.010 0.000 1.310 354 W CA 0.204 57.559 57.345 0.018 0.000 1.243 354 W CB 0.260 29.733 29.460 0.022 0.000 1.165 354 W HN 0.010 nan 8.180 nan 0.000 0.566 355 K N 0.000 119.996 120.400 -0.673 0.000 2.780 355 K HA 0.000 4.320 4.320 0.000 0.000 0.191 355 K CA 0.000 55.843 56.287 -0.740 0.000 0.838 355 K CB 0.000 32.288 32.500 -0.353 0.000 1.064 355 K HN 0.000 nan 8.250 nan 0.000 0.543