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 2eez_1_C DATA FIRST_RESID 1 DATA SEQUENCE MVIGVPKEIK TLENRVALTP GGVESLVRRG HTVLVERGAG EGSGLSDAEY DATA SEQUENCE ARAGAELVGR EEAWGAEMVV KVKEPLPEEY GFLREGLILF TYLHLAADRG DATA SEQUENCE LTEAMLRSGV TGIAYETVQL PDGTLPLLVP MSEVAGRMAP QVGAQFLEKP DATA SEQUENCE KGGRGVLLGG VPGVAPASVV ILGGGTVGTN AAKIALGMGA QVTILDVNHK DATA SEQUENCE RLQYLDDVFG GRVITLTATE ANIKKSVQHA DLLIGAVLXX XXXXXKLVTR DATA SEQUENCE DMLSLMKEGA VIVDVAXXXX XXXXXXXXXX XXXXXYVVDG VVHYGVANMP DATA SEQUENCE GAVPRTSTFA LTNQTLPYVL KLAEKGLDAL LEDAALLKGL NTHKGRLTHP DATA SEQUENCE GVAEAFGLPY TPPEEALRG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.381 176.300 0.134 0.000 1.140 1 M CA 0.000 55.409 55.300 0.182 0.000 0.988 1 M CB 0.000 32.682 32.600 0.137 0.000 1.302 2 V N 4.734 124.689 119.914 0.069 0.000 2.364 2 V HA 0.497 4.618 4.120 0.002 0.000 0.272 2 V C -0.298 175.805 176.094 0.015 0.000 1.036 2 V CA -0.224 62.102 62.300 0.044 0.000 0.880 2 V CB 1.112 32.955 31.823 0.032 0.000 0.991 2 V HN 0.586 nan 8.190 nan 0.000 0.460 3 I N 3.947 124.517 120.570 -0.000 0.000 2.493 3 I HA 0.731 4.902 4.170 0.002 0.000 0.298 3 I C 0.647 176.727 176.117 -0.062 0.000 0.998 3 I CA -0.390 60.889 61.300 -0.035 0.000 1.137 3 I CB 2.036 40.009 38.000 -0.046 0.000 1.310 3 I HN 0.673 nan 8.210 nan 0.000 0.445 4 G N 4.186 112.923 108.800 -0.106 0.000 2.495 4 G HA2 0.628 4.589 3.960 0.002 0.000 0.318 4 G HA3 0.628 4.589 3.960 0.002 0.000 0.318 4 G C -1.225 173.532 174.900 -0.238 0.000 1.257 4 G CA -0.400 44.596 45.100 -0.173 0.000 0.962 4 G HN 0.336 nan 8.290 nan 0.000 0.483 5 V N 3.646 123.407 119.914 -0.255 0.000 2.327 5 V HA 0.288 4.409 4.120 0.002 0.000 0.272 5 V C -2.215 173.684 176.094 -0.325 0.000 1.019 5 V CA -1.332 60.804 62.300 -0.273 0.000 0.814 5 V CB 1.419 33.111 31.823 -0.218 0.000 1.040 5 V HN 0.530 nan 8.190 nan 0.000 0.440 6 P HA 0.212 nan 4.420 nan 0.000 0.274 6 P C -0.450 176.717 177.300 -0.222 0.000 1.246 6 P CA -0.474 62.392 63.100 -0.389 0.000 0.795 6 P CB 0.813 32.134 31.700 -0.632 0.000 1.006 7 K N 1.730 122.048 120.400 -0.135 0.000 2.249 7 K HA 0.094 4.415 4.320 0.002 0.000 0.280 7 K C -0.173 176.414 176.600 -0.021 0.000 1.033 7 K CA -0.349 55.892 56.287 -0.076 0.000 0.946 7 K CB 0.412 32.883 32.500 -0.048 0.000 1.005 7 K HN 0.349 nan 8.250 nan 0.000 0.469 8 E N 4.630 124.826 120.200 -0.005 0.000 2.265 8 E HA -0.017 4.335 4.350 0.002 0.000 0.272 8 E C 0.842 177.473 176.600 0.051 0.000 1.067 8 E CA 0.173 56.594 56.400 0.035 0.000 0.900 8 E CB 0.411 30.135 29.700 0.040 0.000 1.017 8 E HN 0.596 nan 8.360 nan 0.000 0.431 9 I N 0.029 120.645 120.570 0.077 0.000 3.728 9 I HA 0.149 4.320 4.170 0.002 0.000 0.307 9 I C 0.903 177.060 176.117 0.067 0.000 1.276 9 I CA -0.228 61.117 61.300 0.075 0.000 1.285 9 I CB 0.201 38.260 38.000 0.098 0.000 1.038 9 I HN 0.027 nan 8.210 nan 0.000 0.445 10 K N 3.491 123.934 120.400 0.072 0.000 2.412 10 K HA 0.097 4.418 4.320 0.002 0.000 0.281 10 K C 0.320 176.949 176.600 0.049 0.000 1.027 10 K CA 0.077 56.401 56.287 0.062 0.000 0.989 10 K CB 0.546 33.088 32.500 0.071 0.000 0.935 10 K HN 0.390 nan 8.250 nan 0.000 0.475 11 T N 1.921 116.498 114.554 0.038 0.000 2.905 11 T HA 0.059 4.410 4.350 0.002 0.000 0.299 11 T C 1.089 175.810 174.700 0.035 0.000 1.024 11 T CA -0.017 62.103 62.100 0.033 0.000 1.151 11 T CB 0.126 69.009 68.868 0.025 0.000 0.987 11 T HN 0.822 nan 8.240 nan 0.000 0.535 12 L N -2.411 118.834 121.223 0.037 0.000 5.060 12 L HA -0.143 4.198 4.340 0.002 0.000 0.408 12 L C 0.590 177.487 176.870 0.046 0.000 0.917 12 L CA 1.116 55.981 54.840 0.040 0.000 1.627 12 L CB -1.509 40.573 42.059 0.039 0.000 1.732 12 L HN 0.749 nan 8.230 nan 0.000 0.611 13 E N 1.438 121.666 120.200 0.047 0.000 2.217 13 E HA 0.200 4.551 4.350 0.002 0.000 0.279 13 E C 0.530 177.160 176.600 0.050 0.000 1.068 13 E CA 0.411 56.844 56.400 0.054 0.000 0.882 13 E CB 0.463 30.200 29.700 0.061 0.000 1.039 13 E HN 0.305 nan 8.360 nan 0.000 0.418 14 N N 3.065 121.796 118.700 0.052 0.000 2.171 14 N HA 0.141 4.883 4.740 0.002 0.000 0.212 14 N C -0.273 175.264 175.510 0.045 0.000 1.184 14 N CA -0.355 52.723 53.050 0.047 0.000 0.888 14 N CB 0.535 39.052 38.487 0.051 0.000 1.038 14 N HN 0.207 nan 8.380 nan 0.000 0.517 15 R N 0.654 121.184 120.500 0.049 0.000 2.726 15 R HA 0.410 4.751 4.340 0.002 0.000 0.272 15 R C -0.603 175.708 176.300 0.018 0.000 1.097 15 R CA -0.184 55.939 56.100 0.038 0.000 1.198 15 R CB 1.116 31.451 30.300 0.059 0.000 1.114 15 R HN -0.151 nan 8.270 nan 0.000 0.550 16 V N 0.160 120.068 119.914 -0.011 0.000 2.841 16 V HA 0.445 4.567 4.120 0.002 0.000 0.310 16 V C 0.161 176.226 176.094 -0.048 0.000 1.090 16 V CA -0.266 62.017 62.300 -0.029 0.000 0.930 16 V CB 1.958 33.770 31.823 -0.019 0.000 1.014 16 V HN 0.895 nan 8.190 nan 0.000 0.425 17 A N 5.313 128.103 122.820 -0.050 0.000 2.167 17 A HA 0.402 4.724 4.320 0.002 0.000 0.214 17 A C 0.247 177.798 177.584 -0.055 0.000 1.151 17 A CA 0.884 52.892 52.037 -0.047 0.000 0.735 17 A CB -0.218 18.765 19.000 -0.028 0.000 0.802 17 A HN 0.857 nan 8.150 nan 0.000 0.467 18 L N -0.514 120.686 121.223 -0.039 0.000 2.445 18 L HA 0.482 4.823 4.340 0.002 0.000 0.262 18 L C 0.028 176.940 176.870 0.070 0.000 0.974 18 L CA 0.046 54.886 54.840 -0.000 0.000 0.822 18 L CB 2.297 44.368 42.059 0.021 0.000 1.339 18 L HN 0.212 nan 8.230 nan 0.000 0.409 19 T N 0.482 115.028 114.554 -0.014 0.000 2.944 19 T HA 0.549 4.900 4.350 0.002 0.000 0.284 19 T C -2.251 172.393 174.700 -0.093 0.000 1.010 19 T CA -1.892 60.144 62.100 -0.106 0.000 1.025 19 T CB 1.515 70.216 68.868 -0.278 0.000 1.079 19 T HN 0.404 nan 8.240 nan 0.000 0.516 20 P HA -0.006 nan 4.420 nan 0.000 0.216 20 P C 1.780 179.021 177.300 -0.099 0.000 1.150 20 P CA 1.286 64.181 63.100 -0.340 0.000 0.837 20 P CB -0.368 31.064 31.700 -0.447 0.000 0.786 21 G N -0.540 108.229 108.800 -0.052 0.000 2.422 21 G HA2 -0.192 3.770 3.960 0.002 0.000 0.218 21 G HA3 -0.192 3.770 3.960 0.002 0.000 0.218 21 G C 1.763 176.671 174.900 0.014 0.000 1.146 21 G CA 0.891 45.993 45.100 0.005 0.000 0.769 21 G HN 0.352 nan 8.290 nan 0.000 0.547 22 G N 0.335 109.141 108.800 0.009 0.000 2.402 22 G HA2 -0.104 3.857 3.960 0.002 0.000 0.216 22 G HA3 -0.104 3.857 3.960 0.002 0.000 0.216 22 G C 1.760 176.679 174.900 0.032 0.000 1.162 22 G CA 1.036 46.147 45.100 0.019 0.000 0.777 22 G HN 0.293 nan 8.290 nan 0.000 0.539 23 V N 0.606 120.549 119.914 0.047 0.000 2.332 23 V HA -0.207 3.914 4.120 0.002 0.000 0.248 23 V C 2.614 178.740 176.094 0.054 0.000 1.055 23 V CA 2.373 64.714 62.300 0.068 0.000 1.038 23 V CB -0.328 31.568 31.823 0.122 0.000 0.651 23 V HN 0.557 nan 8.190 nan 0.000 0.450 24 E N -0.183 120.038 120.200 0.035 0.000 2.051 24 E HA -0.203 4.149 4.350 0.002 0.000 0.192 24 E C 2.387 179.010 176.600 0.040 0.000 0.991 24 E CA 1.589 58.008 56.400 0.031 0.000 0.799 24 E CB -0.112 29.598 29.700 0.016 0.000 0.748 24 E HN 0.587 nan 8.360 nan 0.000 0.449 25 S N 0.521 116.245 115.700 0.039 0.000 2.359 25 S HA -0.160 4.312 4.470 0.002 0.000 0.224 25 S C 1.780 176.425 174.600 0.075 0.000 1.035 25 S CA 0.786 59.013 58.200 0.045 0.000 1.018 25 S CB -0.227 62.993 63.200 0.034 0.000 0.876 25 S HN 0.203 nan 8.310 nan 0.000 0.448 26 L N 1.389 122.660 121.223 0.079 0.000 1.970 26 L HA -0.050 4.291 4.340 0.002 0.000 0.212 26 L C 2.461 179.453 176.870 0.203 0.000 1.071 26 L CA 1.527 56.449 54.840 0.138 0.000 0.751 26 L CB -1.587 40.505 42.059 0.056 0.000 0.889 26 L HN 0.182 nan 8.230 nan 0.000 0.432 27 V N -0.356 119.627 119.914 0.115 0.000 2.392 27 V HA -0.288 3.834 4.120 0.002 0.000 0.249 27 V C 2.735 178.861 176.094 0.053 0.000 1.059 27 V CA 1.762 64.111 62.300 0.082 0.000 1.051 27 V CB -0.650 31.207 31.823 0.057 0.000 0.658 27 V HN 0.448 nan 8.190 nan 0.000 0.455 28 R N 0.204 120.735 120.500 0.052 0.000 2.152 28 R HA -0.093 4.248 4.340 0.002 0.000 0.232 28 R C 2.034 178.345 176.300 0.018 0.000 1.117 28 R CA 1.317 57.435 56.100 0.030 0.000 0.981 28 R CB -0.090 30.228 30.300 0.030 0.000 0.870 28 R HN 0.406 nan 8.270 nan 0.000 0.451 29 R N -1.081 119.445 120.500 0.043 0.000 2.426 29 R HA 0.171 4.512 4.340 0.002 0.000 0.263 29 R C 0.535 176.721 176.300 -0.190 0.000 0.961 29 R CA 0.512 56.607 56.100 -0.009 0.000 1.086 29 R CB 0.831 31.196 30.300 0.109 0.000 1.186 29 R HN 0.474 nan 8.270 nan 0.000 0.537 30 G N 0.452 109.172 108.800 -0.134 0.000 2.176 30 G HA2 -0.296 3.665 3.960 0.002 0.000 0.253 30 G HA3 -0.296 3.665 3.960 0.002 0.000 0.253 30 G C -0.194 174.572 174.900 -0.222 0.000 0.979 30 G CA 0.050 45.036 45.100 -0.190 0.000 0.641 30 G HN 0.482 nan 8.290 nan 0.000 0.530 31 H N 0.182 119.255 119.070 0.005 0.000 2.505 31 H HA 0.623 5.181 4.556 0.002 0.000 0.355 31 H C 0.741 176.074 175.328 0.007 0.000 1.179 31 H CA 0.618 56.669 56.048 0.006 0.000 1.343 31 H CB 1.332 31.098 29.762 0.006 0.000 1.501 31 H HN 0.263 nan 8.280 nan 0.000 0.569 32 T N 0.598 115.232 114.554 0.133 0.000 2.771 32 T HA 0.479 4.831 4.350 0.002 0.000 0.281 32 T C -0.849 173.886 174.700 0.058 0.000 0.982 32 T CA -0.849 61.294 62.100 0.072 0.000 0.978 32 T CB 0.150 69.044 68.868 0.044 0.000 0.930 32 T HN 0.307 nan 8.240 nan 0.000 0.447 33 V N 5.922 125.863 119.914 0.044 0.000 2.370 33 V HA 0.470 4.591 4.120 0.002 0.000 0.283 33 V C -0.652 175.438 176.094 -0.005 0.000 1.023 33 V CA -0.966 61.346 62.300 0.019 0.000 0.857 33 V CB 1.096 32.940 31.823 0.034 0.000 0.985 33 V HN 0.746 nan 8.190 nan 0.000 0.443 34 L N 6.364 127.564 121.223 -0.038 0.000 2.264 34 L HA 0.481 4.822 4.340 0.002 0.000 0.287 34 L C -0.038 176.759 176.870 -0.121 0.000 1.039 34 L CA -0.109 54.692 54.840 -0.064 0.000 0.829 34 L CB 1.343 43.365 42.059 -0.062 0.000 1.211 34 L HN 0.402 nan 8.230 nan 0.000 0.427 35 V N 2.899 122.728 119.914 -0.143 0.000 2.394 35 V HA 0.285 4.406 4.120 0.002 0.000 0.282 35 V C 0.556 176.513 176.094 -0.228 0.000 1.031 35 V CA -0.922 61.225 62.300 -0.255 0.000 0.881 35 V CB 1.613 33.180 31.823 -0.427 0.000 0.982 35 V HN 0.694 nan 8.190 nan 0.000 0.451 36 E N 4.879 124.940 120.200 -0.231 0.000 2.376 36 E HA 0.130 4.481 4.350 0.002 0.000 0.266 36 E C 0.084 176.588 176.600 -0.161 0.000 1.009 36 E CA -0.533 55.767 56.400 -0.167 0.000 0.902 36 E CB 0.533 30.137 29.700 -0.158 0.000 0.972 36 E HN 0.506 nan 8.360 nan 0.000 0.439 37 R N 2.258 122.698 120.500 -0.100 0.000 2.619 37 R HA 0.012 4.353 4.340 0.002 0.000 0.268 37 R C 1.102 177.363 176.300 -0.065 0.000 0.990 37 R CA 0.904 56.961 56.100 -0.072 0.000 1.092 37 R CB 0.012 30.294 30.300 -0.031 0.000 0.935 37 R HN 0.927 nan 8.270 nan 0.000 0.415 38 G N 1.280 110.051 108.800 -0.049 0.000 2.175 38 G HA2 -0.401 3.560 3.960 0.002 0.000 0.265 38 G HA3 -0.401 3.560 3.960 0.002 0.000 0.265 38 G C 0.963 175.836 174.900 -0.046 0.000 0.979 38 G CA 0.521 45.607 45.100 -0.024 0.000 0.663 38 G HN 0.778 nan 8.290 nan 0.000 0.533 39 A N -0.225 122.523 122.820 -0.120 0.000 1.972 39 A HA 0.375 4.697 4.320 0.002 0.000 0.219 39 A C 2.431 179.964 177.584 -0.084 0.000 1.169 39 A CA 2.211 54.164 52.037 -0.140 0.000 0.635 39 A CB -0.339 18.509 19.000 -0.254 0.000 0.810 39 A HN 1.610 nan 8.150 nan 0.000 0.446 40 G N -1.254 107.531 108.800 -0.026 0.000 3.277 40 G HA2 0.253 4.214 3.960 0.002 0.000 0.243 40 G HA3 0.253 4.214 3.960 0.002 0.000 0.243 40 G C 0.872 175.839 174.900 0.111 0.000 1.107 40 G CA 0.361 45.528 45.100 0.112 0.000 0.771 40 G HN 0.580 nan 8.290 nan 0.000 0.544 41 E N 0.518 120.762 120.200 0.073 0.000 2.153 41 E HA -0.071 4.280 4.350 0.002 0.000 0.194 41 E C 2.511 179.146 176.600 0.060 0.000 0.988 41 E CA 0.720 57.161 56.400 0.068 0.000 0.811 41 E CB -0.011 29.718 29.700 0.048 0.000 0.746 41 E HN 0.356 nan 8.360 nan 0.000 0.466 42 G N 0.176 109.006 108.800 0.051 0.000 2.679 42 G HA2 -0.143 3.818 3.960 0.002 0.000 0.212 42 G HA3 -0.143 3.818 3.960 0.002 0.000 0.212 42 G C 1.329 176.265 174.900 0.060 0.000 1.137 42 G CA 0.353 45.483 45.100 0.050 0.000 0.787 42 G HN 0.099 nan 8.290 nan 0.000 0.534 43 S N -0.947 114.795 115.700 0.069 0.000 2.603 43 S HA 0.401 4.872 4.470 0.002 0.000 0.232 43 S C 1.478 176.142 174.600 0.107 0.000 1.016 43 S CA 0.426 58.676 58.200 0.084 0.000 0.976 43 S CB 0.713 63.948 63.200 0.058 0.000 0.921 43 S HN 1.054 nan 8.310 nan 0.000 0.516 44 G N 1.901 110.756 108.800 0.092 0.000 2.137 44 G HA2 -0.212 3.750 3.960 0.002 0.000 0.237 44 G HA3 -0.212 3.750 3.960 0.002 0.000 0.237 44 G C -0.188 174.766 174.900 0.091 0.000 1.002 44 G CA -0.190 44.963 45.100 0.089 0.000 0.702 44 G HN 0.461 nan 8.290 nan 0.000 0.515 45 L N 2.293 123.579 121.223 0.105 0.000 2.277 45 L HA 0.541 4.882 4.340 0.002 0.000 0.284 45 L C 1.075 178.049 176.870 0.175 0.000 1.028 45 L CA -0.367 54.525 54.840 0.086 0.000 0.835 45 L CB 1.470 43.564 42.059 0.059 0.000 1.215 45 L HN 0.360 nan 8.230 nan 0.000 0.425 46 S N 0.050 115.817 115.700 0.112 0.000 2.614 46 S HA 0.147 4.618 4.470 0.002 0.000 0.265 46 S C 0.684 175.426 174.600 0.236 0.000 1.303 46 S CA -0.759 57.524 58.200 0.138 0.000 1.000 46 S CB 1.279 64.525 63.200 0.077 0.000 0.935 46 S HN 0.550 nan 8.310 nan 0.000 0.551 47 D N 1.246 121.753 120.400 0.179 0.000 2.182 47 D HA -0.072 4.569 4.640 0.002 0.000 0.201 47 D C 2.116 178.515 176.300 0.165 0.000 0.986 47 D CA 1.633 55.740 54.000 0.178 0.000 0.847 47 D CB -0.697 40.150 40.800 0.077 0.000 0.942 47 D HN 0.707 nan 8.370 nan 0.000 0.467 48 A N 1.054 123.936 122.820 0.104 0.000 1.930 48 A HA -0.178 4.143 4.320 0.002 0.000 0.217 48 A C 2.080 179.693 177.584 0.048 0.000 1.175 48 A CA 1.161 53.238 52.037 0.066 0.000 0.627 48 A CB -0.393 18.632 19.000 0.042 0.000 0.815 48 A HN 0.164 nan 8.150 nan 0.000 0.443 49 E N -1.442 118.770 120.200 0.021 0.000 2.106 49 E HA -0.188 4.163 4.350 0.002 0.000 0.192 49 E C 1.699 178.230 176.600 -0.115 0.000 0.984 49 E CA 1.273 57.629 56.400 -0.074 0.000 0.806 49 E CB -0.247 29.357 29.700 -0.160 0.000 0.750 49 E HN 0.806 nan 8.360 nan 0.000 0.458 50 Y N 0.418 120.721 120.300 0.004 0.000 2.263 50 Y HA -0.137 4.414 4.550 0.002 0.000 0.292 50 Y C 2.340 178.240 175.900 0.000 0.000 1.130 50 Y CA 1.036 59.135 58.100 -0.003 0.000 1.179 50 Y CB -0.371 38.082 38.460 -0.013 0.000 0.998 50 Y HN 0.041 nan 8.280 nan 0.000 0.532 51 A N 0.326 123.235 122.820 0.149 0.000 1.877 51 A HA -0.194 4.127 4.320 0.002 0.000 0.216 51 A C 2.230 179.845 177.584 0.052 0.000 1.186 51 A CA 1.628 53.716 52.037 0.086 0.000 0.620 51 A CB -0.564 18.476 19.000 0.066 0.000 0.822 51 A HN 0.376 nan 8.150 nan 0.000 0.443 52 R N -0.621 119.899 120.500 0.033 0.000 2.193 52 R HA -0.049 4.292 4.340 0.002 0.000 0.229 52 R C 2.093 178.399 176.300 0.010 0.000 1.110 52 R CA 0.958 57.067 56.100 0.014 0.000 0.988 52 R CB -0.332 29.968 30.300 0.001 0.000 0.871 52 R HN 0.514 nan 8.270 nan 0.000 0.458 53 A N -0.261 122.564 122.820 0.009 0.000 2.169 53 A HA 0.176 4.497 4.320 0.002 0.000 0.212 53 A C 1.406 179.010 177.584 0.033 0.000 1.153 53 A CA 0.969 53.011 52.037 0.007 0.000 0.756 53 A CB 0.121 19.110 19.000 -0.019 0.000 0.813 53 A HN 0.440 nan 8.150 nan 0.000 0.471 54 G N -2.453 106.373 108.800 0.044 0.000 2.168 54 G HA2 0.177 4.138 3.960 0.002 0.000 0.197 54 G HA3 0.177 4.138 3.960 0.002 0.000 0.197 54 G C 0.371 175.305 174.900 0.057 0.000 0.997 54 G CA 0.166 45.292 45.100 0.044 0.000 0.658 54 G HN 1.423 nan 8.290 nan 0.000 0.513 55 A N -0.222 122.647 122.820 0.082 0.000 2.287 55 A HA 0.730 5.052 4.320 0.002 0.000 0.273 55 A C 0.226 177.842 177.584 0.053 0.000 1.091 55 A CA 0.007 52.093 52.037 0.082 0.000 0.817 55 A CB 0.532 19.621 19.000 0.148 0.000 1.069 55 A HN 0.384 nan 8.150 nan 0.000 0.492 56 E N 0.582 120.797 120.200 0.025 0.000 2.129 56 E HA 0.388 4.739 4.350 0.002 0.000 0.268 56 E C -1.230 175.364 176.600 -0.010 0.000 0.900 56 E CA -0.263 56.144 56.400 0.012 0.000 0.755 56 E CB 1.323 31.027 29.700 0.007 0.000 1.117 56 E HN 0.537 nan 8.360 nan 0.000 0.410 57 L N 4.703 125.923 121.223 -0.005 0.000 2.385 57 L HA 0.225 4.566 4.340 0.002 0.000 0.281 57 L C 0.263 177.117 176.870 -0.027 0.000 1.106 57 L CA -0.402 54.421 54.840 -0.027 0.000 0.856 57 L CB -0.168 41.887 42.059 -0.006 0.000 1.186 57 L HN 0.316 nan 8.230 nan 0.000 0.453 58 V N 0.624 120.509 119.914 -0.047 0.000 3.182 58 V HA 0.921 5.042 4.120 0.002 0.000 0.311 58 V C 0.388 176.461 176.094 -0.035 0.000 1.221 58 V CA -0.593 61.687 62.300 -0.034 0.000 1.060 58 V CB 1.417 33.218 31.823 -0.037 0.000 1.164 58 V HN 0.614 nan 8.190 nan 0.000 0.466 59 G N -0.556 108.235 108.800 -0.014 0.000 2.522 59 G HA2 0.379 4.340 3.960 0.002 0.000 0.304 59 G HA3 0.379 4.340 3.960 0.002 0.000 0.304 59 G C 0.455 175.351 174.900 -0.007 0.000 1.210 59 G CA -0.455 44.645 45.100 -0.001 0.000 0.960 59 G HN 0.906 nan 8.290 nan 0.000 0.497 60 R N -0.106 120.403 120.500 0.015 0.000 2.096 60 R HA -0.129 4.213 4.340 0.002 0.000 0.240 60 R C 2.198 178.521 176.300 0.039 0.000 1.139 60 R CA 2.125 58.239 56.100 0.022 0.000 0.952 60 R CB -0.473 29.874 30.300 0.077 0.000 0.854 60 R HN 0.626 nan 8.270 nan 0.000 0.436 61 E N 0.354 120.610 120.200 0.094 0.000 2.106 61 E HA -0.130 4.222 4.350 0.002 0.000 0.192 61 E C 1.905 178.577 176.600 0.120 0.000 0.984 61 E CA 1.188 57.681 56.400 0.156 0.000 0.806 61 E CB -0.119 29.722 29.700 0.235 0.000 0.750 61 E HN 0.458 nan 8.360 nan 0.000 0.458 62 E N -0.182 120.056 120.200 0.063 0.000 2.110 62 E HA -0.168 4.184 4.350 0.002 0.000 0.193 62 E C 1.945 178.542 176.600 -0.004 0.000 0.988 62 E CA 0.842 57.264 56.400 0.038 0.000 0.804 62 E CB -0.068 29.642 29.700 0.016 0.000 0.745 62 E HN 0.274 nan 8.360 nan 0.000 0.458 63 A N 0.117 122.892 122.820 -0.076 0.000 1.933 63 A HA -0.180 4.142 4.320 0.002 0.000 0.218 63 A C 1.650 179.087 177.584 -0.245 0.000 1.175 63 A CA 1.125 53.044 52.037 -0.197 0.000 0.628 63 A CB -0.985 17.827 19.000 -0.313 0.000 0.814 63 A HN 0.434 nan 8.150 nan 0.000 0.444 64 W N -0.342 120.835 121.300 -0.205 0.000 2.595 64 W HA 0.126 4.787 4.660 0.002 0.000 0.257 64 W C 2.269 178.764 176.519 -0.041 0.000 1.267 64 W CA 0.643 57.872 57.345 -0.194 0.000 1.300 64 W CB -0.045 29.129 29.460 -0.478 0.000 1.120 64 W HN 0.395 nan 8.180 nan 0.000 0.618 65 G N 0.183 109.087 108.800 0.172 0.000 2.744 65 G HA2 0.157 4.118 3.960 0.002 0.000 0.211 65 G HA3 0.157 4.118 3.960 0.002 0.000 0.211 65 G C 0.779 175.731 174.900 0.086 0.000 1.143 65 G CA 0.261 45.446 45.100 0.141 0.000 0.788 65 G HN 0.179 nan 8.290 nan 0.000 0.534 66 A N 0.302 123.146 122.820 0.041 0.000 2.448 66 A HA 0.362 4.683 4.320 0.002 0.000 0.239 66 A C 1.215 178.821 177.584 0.037 0.000 1.080 66 A CA 0.224 52.271 52.037 0.016 0.000 0.779 66 A CB 0.419 19.399 19.000 -0.033 0.000 1.026 66 A HN 0.392 nan 8.150 nan 0.000 0.499 67 E N -0.168 120.051 120.200 0.031 0.000 2.077 67 E HA -0.116 4.236 4.350 0.002 0.000 0.193 67 E C 0.622 177.239 176.600 0.028 0.000 0.989 67 E CA 1.209 57.631 56.400 0.037 0.000 0.800 67 E CB 0.026 29.745 29.700 0.031 0.000 0.746 67 E HN 0.690 nan 8.360 nan 0.000 0.452 68 M N 1.190 120.792 119.600 0.003 0.000 2.253 68 M HA 0.318 4.799 4.480 0.002 0.000 0.314 68 M C -1.700 174.575 176.300 -0.042 0.000 1.019 68 M CA -0.537 54.757 55.300 -0.010 0.000 0.932 68 M CB 1.860 34.444 32.600 -0.025 0.000 1.606 68 M HN -0.257 nan 8.290 nan 0.000 0.430 69 V N 5.566 125.447 119.914 -0.054 0.000 2.417 69 V HA 0.517 4.638 4.120 0.002 0.000 0.291 69 V C -0.670 175.352 176.094 -0.120 0.000 1.024 69 V CA -0.653 61.542 62.300 -0.175 0.000 0.861 69 V CB 1.820 33.440 31.823 -0.338 0.000 0.985 69 V HN 0.697 nan 8.190 nan 0.000 0.436 70 V N 5.824 125.656 119.914 -0.136 0.000 2.384 70 V HA 0.569 4.690 4.120 0.002 0.000 0.287 70 V C 0.019 176.029 176.094 -0.140 0.000 1.020 70 V CA -0.674 61.590 62.300 -0.060 0.000 0.850 70 V CB 1.427 33.262 31.823 0.019 0.000 0.987 70 V HN 0.859 nan 8.190 nan 0.000 0.436 71 K N 2.506 122.820 120.400 -0.143 0.000 2.372 71 K HA 0.707 5.028 4.320 0.002 0.000 0.251 71 K C 0.011 176.589 176.600 -0.036 0.000 1.055 71 K CA -0.745 55.472 56.287 -0.117 0.000 0.879 71 K CB 2.542 34.969 32.500 -0.122 0.000 1.384 71 K HN 0.231 nan 8.250 nan 0.000 0.465 72 V N 0.201 120.137 119.914 0.036 0.000 2.602 72 V HA 0.099 4.220 4.120 0.002 0.000 0.235 72 V C 0.336 176.571 176.094 0.235 0.000 1.087 72 V CA 0.792 63.190 62.300 0.164 0.000 1.117 72 V CB 0.054 31.969 31.823 0.153 0.000 0.820 72 V HN 0.497 nan 8.190 nan 0.000 0.490 73 K N 1.564 122.070 120.400 0.176 0.000 2.148 73 K HA 0.325 4.647 4.320 0.002 0.000 0.239 73 K C 0.132 176.821 176.600 0.148 0.000 1.018 73 K CA -0.468 55.935 56.287 0.195 0.000 0.923 73 K CB 0.521 33.116 32.500 0.159 0.000 1.117 73 K HN 0.433 nan 8.250 nan 0.000 0.477 74 E N 1.248 121.549 120.200 0.168 0.000 2.374 74 E HA 0.250 4.602 4.350 0.002 0.000 0.260 74 E C -2.392 174.330 176.600 0.203 0.000 1.101 74 E CA -1.877 54.617 56.400 0.157 0.000 0.907 74 E CB -0.330 29.465 29.700 0.159 0.000 1.014 74 E HN 0.105 nan 8.360 nan 0.000 0.427 75 P HA 0.091 nan 4.420 nan 0.000 0.265 75 P C -0.551 176.966 177.300 0.362 0.000 1.193 75 P CA 0.251 63.547 63.100 0.327 0.000 0.765 75 P CB 0.414 32.292 31.700 0.297 0.000 0.823 76 L N 6.045 127.428 121.223 0.268 0.000 2.375 76 L HA 0.296 4.637 4.340 0.002 0.000 0.268 76 L C -1.230 175.515 176.870 -0.207 0.000 1.058 76 L CA -2.236 52.669 54.840 0.107 0.000 0.803 76 L CB 1.055 43.143 42.059 0.048 0.000 1.212 76 L HN 0.241 nan 8.230 nan 0.000 0.451 77 P HA -0.252 nan 4.420 nan 0.000 0.218 77 P C 1.149 178.006 177.300 -0.739 0.000 1.152 77 P CA 1.250 63.560 63.100 -1.316 0.000 0.857 77 P CB 0.149 31.459 31.700 -0.650 0.000 0.787 78 E N 0.013 120.009 120.200 -0.341 0.000 2.409 78 E HA -0.180 4.171 4.350 0.002 0.000 0.198 78 E C 1.003 177.530 176.600 -0.122 0.000 1.024 78 E CA 0.845 57.134 56.400 -0.184 0.000 0.861 78 E CB -0.170 29.483 29.700 -0.079 0.000 0.788 78 E HN 0.357 nan 8.360 nan 0.000 0.521 79 E N -0.919 119.245 120.200 -0.059 0.000 2.526 79 E HA 0.002 4.353 4.350 0.002 0.000 0.208 79 E C 0.815 177.398 176.600 -0.030 0.000 0.997 79 E CA -0.312 56.111 56.400 0.039 0.000 0.961 79 E CB 0.206 30.000 29.700 0.157 0.000 1.030 79 E HN 0.255 nan 8.360 nan 0.000 0.483 80 Y N 0.873 121.049 120.300 -0.206 0.000 2.315 80 Y HA -0.098 4.454 4.550 0.002 0.000 0.288 80 Y C 2.472 178.202 175.900 -0.283 0.000 1.154 80 Y CA 1.231 59.216 58.100 -0.193 0.000 1.229 80 Y CB -1.058 37.324 38.460 -0.130 0.000 0.980 80 Y HN 0.117 nan 8.280 nan 0.000 0.540 81 G N -1.558 107.070 108.800 -0.286 0.000 2.509 81 G HA2 -0.210 3.751 3.960 0.002 0.000 0.218 81 G HA3 -0.210 3.751 3.960 0.002 0.000 0.218 81 G C 1.356 175.947 174.900 -0.514 0.000 1.124 81 G CA 0.250 45.097 45.100 -0.422 0.000 0.776 81 G HN 0.393 nan 8.290 nan 0.000 0.547 82 F N 0.372 120.114 119.950 -0.346 0.000 2.615 82 F HA 0.323 4.851 4.527 0.002 0.000 0.297 82 F C 1.190 176.875 175.800 -0.192 0.000 1.124 82 F CA -0.365 57.390 58.000 -0.410 0.000 1.451 82 F CB 0.046 38.358 39.000 -1.148 0.000 1.103 82 F HN -0.097 nan 8.300 nan 0.000 0.569 83 L N 2.606 123.807 121.223 -0.036 0.000 2.455 83 L HA 0.249 4.590 4.340 0.002 0.000 0.272 83 L C 0.287 177.174 176.870 0.027 0.000 1.174 83 L CA 0.136 54.991 54.840 0.025 0.000 0.869 83 L CB 0.342 42.382 42.059 -0.032 0.000 1.130 83 L HN 0.205 nan 8.230 nan 0.000 0.474 84 R N 1.270 121.807 120.500 0.063 0.000 2.795 84 R HA 0.344 4.685 4.340 0.002 0.000 0.268 84 R C 0.165 176.494 176.300 0.048 0.000 1.041 84 R CA -0.941 55.187 56.100 0.046 0.000 0.927 84 R CB 1.344 31.682 30.300 0.063 0.000 1.235 84 R HN 0.442 nan 8.270 nan 0.000 0.463 85 E N 0.442 120.660 120.200 0.031 0.000 2.047 85 E HA -0.075 4.276 4.350 0.002 0.000 0.191 85 E C 1.482 178.112 176.600 0.050 0.000 0.987 85 E CA 1.638 58.052 56.400 0.024 0.000 0.799 85 E CB -0.311 29.389 29.700 -0.001 0.000 0.752 85 E HN 0.798 nan 8.360 nan 0.000 0.449 86 G N 0.806 109.639 108.800 0.054 0.000 2.848 86 G HA2 -0.020 3.941 3.960 0.002 0.000 0.208 86 G HA3 -0.020 3.941 3.960 0.002 0.000 0.208 86 G C 0.338 175.285 174.900 0.077 0.000 1.152 86 G CA -0.241 44.898 45.100 0.065 0.000 0.789 86 G HN 0.116 nan 8.290 nan 0.000 0.531 87 L N 1.048 122.326 121.223 0.091 0.000 2.326 87 L HA 0.630 4.971 4.340 0.002 0.000 0.278 87 L C -0.358 176.569 176.870 0.094 0.000 1.092 87 L CA -1.110 53.793 54.840 0.105 0.000 0.810 87 L CB 1.355 43.506 42.059 0.153 0.000 1.153 87 L HN 0.024 nan 8.230 nan 0.000 0.439 88 I N 5.730 126.340 120.570 0.067 0.000 2.354 88 I HA 0.447 4.618 4.170 0.002 0.000 0.286 88 I C -1.551 174.594 176.117 0.046 0.000 1.007 88 I CA -0.423 60.898 61.300 0.035 0.000 1.167 88 I CB 1.303 39.293 38.000 -0.018 0.000 1.320 88 I HN 0.606 nan 8.210 nan 0.000 0.458 89 L N 8.483 129.745 121.223 0.066 0.000 2.265 89 L HA 0.588 4.929 4.340 0.002 0.000 0.289 89 L C -1.687 175.234 176.870 0.085 0.000 1.033 89 L CA -0.134 54.751 54.840 0.076 0.000 0.814 89 L CB 0.974 43.103 42.059 0.117 0.000 1.203 89 L HN 0.595 nan 8.230 nan 0.000 0.423 90 F N 5.209 125.059 119.950 -0.167 0.000 2.427 90 F HA 0.753 5.282 4.527 0.002 0.000 0.348 90 F C 0.001 175.445 175.800 -0.592 0.000 1.125 90 F CA -0.116 57.712 58.000 -0.287 0.000 0.989 90 F CB 1.242 40.169 39.000 -0.122 0.000 1.165 90 F HN 0.674 nan 8.300 nan 0.000 0.442 91 T N 3.826 117.736 114.554 -1.074 0.000 2.660 91 T HA 0.298 4.649 4.350 0.002 0.000 0.299 91 T C -2.019 171.943 174.700 -1.229 0.000 1.763 91 T CA -0.450 60.773 62.100 -1.461 0.000 0.959 91 T CB 0.070 68.646 68.868 -0.487 0.000 1.935 91 T HN 0.131 nan 8.240 nan 0.000 0.470 92 Y N 2.122 122.091 120.300 -0.552 0.000 2.365 92 Y HA 0.485 5.037 4.550 0.002 0.000 0.340 92 Y C 1.093 176.815 175.900 -0.297 0.000 1.016 92 Y CA -0.422 57.474 58.100 -0.340 0.000 1.196 92 Y CB 0.718 39.119 38.460 -0.098 0.000 1.167 92 Y HN 0.441 nan 8.280 nan 0.000 0.509 93 L N 1.328 122.441 121.223 -0.184 0.000 2.433 93 L HA 0.086 4.427 4.340 0.002 0.000 0.200 93 L C 0.154 177.026 176.870 0.003 0.000 1.059 93 L CA 0.007 54.802 54.840 -0.075 0.000 0.835 93 L CB -0.112 41.906 42.059 -0.069 0.000 1.076 93 L HN 0.769 nan 8.230 nan 0.000 0.481 94 H N -0.405 118.687 119.070 0.038 0.000 2.692 94 H HA -0.173 4.385 4.556 0.002 0.000 0.316 94 H C 1.243 176.590 175.328 0.032 0.000 1.176 94 H CA 0.035 56.092 56.048 0.014 0.000 1.142 94 H CB -1.716 28.054 29.762 0.014 0.000 1.475 94 H HN 0.230 nan 8.280 nan 0.000 0.423 95 L N -0.634 120.641 121.223 0.086 0.000 2.042 95 L HA -0.233 4.108 4.340 0.002 0.000 0.210 95 L C 2.710 179.720 176.870 0.233 0.000 1.076 95 L CA 1.374 56.301 54.840 0.145 0.000 0.749 95 L CB -0.503 41.616 42.059 0.100 0.000 0.893 95 L HN 0.676 nan 8.230 nan 0.000 0.432 96 A N -0.177 122.668 122.820 0.041 0.000 2.194 96 A HA -0.087 4.235 4.320 0.002 0.000 0.220 96 A C 2.033 179.657 177.584 0.066 0.000 1.162 96 A CA 1.719 53.676 52.037 -0.134 0.000 0.674 96 A CB -0.482 18.415 19.000 -0.171 0.000 0.789 96 A HN 0.447 nan 8.150 nan 0.000 0.470 97 A N -1.753 121.178 122.820 0.185 0.000 2.503 97 A HA 0.398 4.720 4.320 0.002 0.000 0.263 97 A C 0.230 177.942 177.584 0.212 0.000 1.258 97 A CA 0.335 52.478 52.037 0.177 0.000 0.936 97 A CB 0.335 19.386 19.000 0.085 0.000 1.070 97 A HN 0.201 nan 8.150 nan 0.000 0.522 98 D N -0.262 120.313 120.400 0.293 0.000 2.586 98 D HA 0.163 4.804 4.640 0.002 0.000 0.254 98 D C 0.934 177.256 176.300 0.036 0.000 1.248 98 D CA -0.337 53.758 54.000 0.158 0.000 0.843 98 D CB 0.410 41.293 40.800 0.138 0.000 1.332 98 D HN 0.245 nan 8.370 nan 0.000 0.523 99 R N 1.342 121.701 120.500 -0.234 0.000 2.096 99 R HA -0.144 4.198 4.340 0.002 0.000 0.240 99 R C 1.954 178.039 176.300 -0.359 0.000 1.139 99 R CA 2.372 57.977 56.100 -0.826 0.000 0.952 99 R CB -0.387 29.357 30.300 -0.926 0.000 0.854 99 R HN 0.360 nan 8.270 nan 0.000 0.436 100 G N 1.096 109.800 108.800 -0.160 0.000 2.505 100 G HA2 -0.313 3.648 3.960 0.002 0.000 0.220 100 G HA3 -0.313 3.648 3.960 0.002 0.000 0.220 100 G C 1.287 176.167 174.900 -0.033 0.000 1.145 100 G CA 1.020 46.097 45.100 -0.037 0.000 0.761 100 G HN 0.356 nan 8.290 nan 0.000 0.571 101 L N 0.808 122.016 121.223 -0.024 0.000 2.056 101 L HA 0.059 4.400 4.340 0.002 0.000 0.207 101 L C 2.891 179.659 176.870 -0.171 0.000 1.078 101 L CA 2.536 57.285 54.840 -0.152 0.000 0.749 101 L CB -0.980 41.080 42.059 0.001 0.000 0.901 101 L HN 0.183 nan 8.230 nan 0.000 0.433 102 T N -0.294 114.213 114.554 -0.078 0.000 2.788 102 T HA -0.169 4.183 4.350 0.002 0.000 0.268 102 T C 1.637 176.293 174.700 -0.073 0.000 1.044 102 T CA 1.778 63.864 62.100 -0.024 0.000 1.139 102 T CB -0.216 68.705 68.868 0.088 0.000 0.867 102 T HN 0.509 nan 8.240 nan 0.000 0.454 103 E N 1.297 121.422 120.200 -0.126 0.000 2.046 103 E HA 0.004 4.356 4.350 0.002 0.000 0.190 103 E C 2.695 179.224 176.600 -0.118 0.000 0.982 103 E CA 0.910 57.246 56.400 -0.105 0.000 0.800 103 E CB -0.275 29.360 29.700 -0.108 0.000 0.756 103 E HN 0.470 nan 8.360 nan 0.000 0.449 104 A N 1.638 124.342 122.820 -0.192 0.000 1.908 104 A HA -0.213 4.108 4.320 0.002 0.000 0.218 104 A C 2.224 179.671 177.584 -0.227 0.000 1.181 104 A CA 1.641 53.520 52.037 -0.264 0.000 0.627 104 A CB -0.576 18.025 19.000 -0.665 0.000 0.818 104 A HN 0.146 nan 8.150 nan 0.000 0.445 105 M N -0.881 118.586 119.600 -0.223 0.000 2.279 105 M HA -0.065 4.416 4.480 0.002 0.000 0.264 105 M C 1.967 178.231 176.300 -0.059 0.000 1.062 105 M CA 1.113 56.338 55.300 -0.125 0.000 1.099 105 M CB -0.382 32.166 32.600 -0.088 0.000 1.394 105 M HN 0.378 nan 8.290 nan 0.000 0.426 106 L N -0.791 120.401 121.223 -0.051 0.000 2.131 106 L HA -0.106 4.236 4.340 0.002 0.000 0.206 106 L C 2.506 179.356 176.870 -0.033 0.000 1.087 106 L CA 0.925 55.751 54.840 -0.023 0.000 0.767 106 L CB -0.437 41.618 42.059 -0.007 0.000 0.917 106 L HN 0.225 nan 8.230 nan 0.000 0.441 107 R N -0.194 120.278 120.500 -0.047 0.000 2.148 107 R HA -0.087 4.254 4.340 0.002 0.000 0.227 107 R C 2.404 178.680 176.300 -0.041 0.000 1.103 107 R CA 1.450 57.525 56.100 -0.042 0.000 0.983 107 R CB -0.243 30.031 30.300 -0.044 0.000 0.874 107 R HN 0.426 nan 8.270 nan 0.000 0.451 108 S N -0.841 114.831 115.700 -0.047 0.000 2.501 108 S HA 0.071 4.543 4.470 0.002 0.000 0.220 108 S C 1.528 176.116 174.600 -0.021 0.000 0.997 108 S CA 0.482 58.661 58.200 -0.036 0.000 0.919 108 S CB 0.502 63.676 63.200 -0.043 0.000 0.778 108 S HN 0.458 nan 8.310 nan 0.000 0.523 109 G N 0.716 109.502 108.800 -0.024 0.000 2.155 109 G HA2 -0.260 3.701 3.960 0.002 0.000 0.257 109 G HA3 -0.260 3.701 3.960 0.002 0.000 0.257 109 G C 0.172 175.074 174.900 0.003 0.000 0.983 109 G CA 0.276 45.360 45.100 -0.027 0.000 0.676 109 G HN 0.996 nan 8.290 nan 0.000 0.528 110 V N 1.184 121.113 119.914 0.025 0.000 2.715 110 V HA 0.618 4.739 4.120 0.002 0.000 0.299 110 V C 1.154 177.309 176.094 0.101 0.000 1.054 110 V CA 0.926 63.266 62.300 0.065 0.000 1.077 110 V CB 1.531 33.392 31.823 0.064 0.000 0.972 110 V HN 0.946 nan 8.190 nan 0.000 0.484 111 T N 5.029 119.670 114.554 0.144 0.000 2.727 111 T HA 0.614 4.965 4.350 0.002 0.000 0.298 111 T C -0.004 174.741 174.700 0.075 0.000 0.942 111 T CA 0.107 62.303 62.100 0.161 0.000 0.997 111 T CB -0.013 68.967 68.868 0.186 0.000 0.917 111 T HN 1.131 nan 8.240 nan 0.000 0.487 112 G N 4.951 113.790 108.800 0.065 0.000 2.368 112 G HA2 0.638 4.600 3.960 0.002 0.000 0.320 112 G HA3 0.638 4.600 3.960 0.002 0.000 0.320 112 G C -0.540 174.382 174.900 0.036 0.000 1.158 112 G CA -0.833 44.294 45.100 0.046 0.000 0.912 112 G HN 0.872 nan 8.290 nan 0.000 0.456 113 I N 2.091 122.690 120.570 0.049 0.000 2.362 113 I HA 0.459 4.630 4.170 0.002 0.000 0.289 113 I C 0.545 176.733 176.117 0.119 0.000 0.994 113 I CA -0.821 60.534 61.300 0.092 0.000 1.158 113 I CB 1.979 39.998 38.000 0.031 0.000 1.315 113 I HN 0.507 nan 8.210 nan 0.000 0.451 114 A N 5.217 128.063 122.820 0.042 0.000 2.301 114 A HA 0.402 4.724 4.320 0.002 0.000 0.298 114 A C 0.256 177.820 177.584 -0.035 0.000 1.185 114 A CA -0.283 51.708 52.037 -0.076 0.000 0.830 114 A CB 0.282 19.235 19.000 -0.079 0.000 1.112 114 A HN 0.669 nan 8.150 nan 0.000 0.508 115 Y N 1.421 121.567 120.300 -0.257 0.000 2.128 115 Y HA -0.200 4.352 4.550 0.002 0.000 0.284 115 Y C 2.548 178.370 175.900 -0.130 0.000 1.154 115 Y CA 1.975 59.839 58.100 -0.394 0.000 1.149 115 Y CB -0.282 37.641 38.460 -0.894 0.000 0.976 115 Y HN 0.826 nan 8.280 nan 0.000 0.505 116 E N 0.273 120.581 120.200 0.181 0.000 2.472 116 E HA -0.125 4.226 4.350 0.002 0.000 0.200 116 E C 1.250 177.899 176.600 0.083 0.000 1.046 116 E CA 1.566 58.062 56.400 0.161 0.000 0.871 116 E CB -0.861 28.919 29.700 0.133 0.000 0.806 116 E HN 0.562 nan 8.360 nan 0.000 0.533 117 T N -2.107 112.484 114.554 0.061 0.000 3.054 117 T HA 0.239 4.590 4.350 0.002 0.000 0.255 117 T C 0.656 175.411 174.700 0.091 0.000 1.035 117 T CA -0.322 61.834 62.100 0.092 0.000 0.941 117 T CB 0.048 68.984 68.868 0.112 0.000 1.026 117 T HN -0.061 nan 8.240 nan 0.000 0.533 118 V N 2.583 122.532 119.914 0.058 0.000 2.450 118 V HA 0.298 4.419 4.120 0.002 0.000 0.281 118 V C 0.004 176.113 176.094 0.025 0.000 1.019 118 V CA 0.052 62.361 62.300 0.015 0.000 1.062 118 V CB 0.425 32.194 31.823 -0.090 0.000 0.979 118 V HN 0.594 nan 8.190 nan 0.000 0.477 119 Q N 4.630 124.456 119.800 0.044 0.000 2.347 119 Q HA 0.584 4.925 4.340 0.002 0.000 0.271 119 Q C -1.185 174.848 176.000 0.054 0.000 1.064 119 Q CA -0.785 55.048 55.803 0.050 0.000 0.800 119 Q CB 2.019 30.789 28.738 0.053 0.000 1.304 119 Q HN 0.673 nan 8.270 nan 0.000 0.438 120 L N 4.118 125.373 121.223 0.054 0.000 2.468 120 L HA 0.301 4.642 4.340 0.002 0.000 0.254 120 L C -1.619 175.274 176.870 0.039 0.000 1.171 120 L CA -1.841 53.032 54.840 0.054 0.000 0.809 120 L CB 0.250 42.341 42.059 0.054 0.000 1.155 120 L HN 0.634 nan 8.230 nan 0.000 0.473 121 P HA -0.178 nan 4.420 nan 0.000 0.216 121 P C 0.685 177.995 177.300 0.017 0.000 1.150 121 P CA 1.172 64.286 63.100 0.024 0.000 0.837 121 P CB 0.009 31.722 31.700 0.021 0.000 0.786 122 D N -1.582 118.827 120.400 0.016 0.000 2.378 122 D HA 0.008 4.649 4.640 0.002 0.000 0.227 122 D C 1.379 177.686 176.300 0.011 0.000 1.012 122 D CA 0.968 54.973 54.000 0.009 0.000 0.905 122 D CB -0.958 39.843 40.800 0.002 0.000 0.895 122 D HN 0.266 nan 8.370 nan 0.000 0.532 123 G N 0.089 108.900 108.800 0.018 0.000 2.175 123 G HA2 -0.254 3.708 3.960 0.002 0.000 0.244 123 G HA3 -0.254 3.708 3.960 0.002 0.000 0.244 123 G C 0.444 175.360 174.900 0.026 0.000 0.982 123 G CA 0.415 45.528 45.100 0.021 0.000 0.641 123 G HN 0.796 nan 8.290 nan 0.000 0.527 124 T N -0.643 113.927 114.554 0.026 0.000 2.899 124 T HA 0.613 4.965 4.350 0.002 0.000 0.295 124 T C 0.517 175.241 174.700 0.040 0.000 1.033 124 T CA -0.470 61.648 62.100 0.030 0.000 1.084 124 T CB 1.525 70.408 68.868 0.025 0.000 0.979 124 T HN 0.592 nan 8.240 nan 0.000 0.532 125 L N 4.316 125.565 121.223 0.044 0.000 2.417 125 L HA 0.294 4.635 4.340 0.002 0.000 0.258 125 L C -1.180 175.718 176.870 0.047 0.000 1.088 125 L CA -2.187 52.684 54.840 0.050 0.000 0.975 125 L CB 1.022 43.120 42.059 0.064 0.000 1.341 125 L HN 0.582 nan 8.230 nan 0.000 0.431 126 P HA -0.189 nan 4.420 nan 0.000 0.220 126 P C 1.077 178.386 177.300 0.015 0.000 1.144 126 P CA 1.351 64.477 63.100 0.045 0.000 0.800 126 P CB 0.458 32.208 31.700 0.083 0.000 0.772 127 L N -2.176 119.033 121.223 -0.023 0.000 2.640 127 L HA 0.146 4.487 4.340 0.002 0.000 0.230 127 L C 2.205 179.094 176.870 0.031 0.000 1.123 127 L CA -0.061 54.717 54.840 -0.104 0.000 0.900 127 L CB -0.148 41.747 42.059 -0.274 0.000 1.146 127 L HN -0.037 nan 8.230 nan 0.000 0.484 128 L N -1.485 119.808 121.223 0.116 0.000 2.425 128 L HA 0.129 4.470 4.340 0.002 0.000 0.215 128 L C 2.120 179.056 176.870 0.111 0.000 1.065 128 L CA 1.024 55.980 54.840 0.193 0.000 0.842 128 L CB 0.088 42.246 42.059 0.166 0.000 1.033 128 L HN -0.159 nan 8.230 nan 0.000 0.474 129 V N 1.563 121.522 119.914 0.074 0.000 2.317 129 V HA -0.245 3.876 4.120 0.002 0.000 0.251 129 V C -0.245 175.882 176.094 0.056 0.000 1.065 129 V CA 2.564 64.898 62.300 0.056 0.000 1.049 129 V CB -1.505 30.345 31.823 0.045 0.000 0.651 129 V HN 0.353 nan 8.190 nan 0.000 0.450 130 P HA -0.170 nan 4.420 nan 0.000 0.216 130 P C 1.893 179.231 177.300 0.063 0.000 1.153 130 P CA 1.530 64.661 63.100 0.053 0.000 0.858 130 P CB -0.138 31.586 31.700 0.040 0.000 0.789 131 M N -1.276 118.370 119.600 0.076 0.000 2.296 131 M HA -0.042 4.439 4.480 0.002 0.000 0.265 131 M C 1.953 178.281 176.300 0.047 0.000 1.064 131 M CA 1.556 56.895 55.300 0.064 0.000 1.109 131 M CB -1.773 30.859 32.600 0.053 0.000 1.396 131 M HN -0.109 nan 8.290 nan 0.000 0.430 132 S N 0.284 116.012 115.700 0.047 0.000 2.406 132 S HA -0.090 4.381 4.470 0.002 0.000 0.228 132 S C 1.838 176.466 174.600 0.048 0.000 1.020 132 S CA 0.905 59.130 58.200 0.042 0.000 0.965 132 S CB -0.062 63.163 63.200 0.043 0.000 0.798 132 S HN 0.516 nan 8.310 nan 0.000 0.488 133 E N 0.673 120.904 120.200 0.051 0.000 2.046 133 E HA -0.100 4.252 4.350 0.002 0.000 0.190 133 E C 2.323 178.955 176.600 0.053 0.000 0.982 133 E CA 1.349 57.781 56.400 0.053 0.000 0.800 133 E CB -0.185 29.545 29.700 0.051 0.000 0.756 133 E HN 0.471 nan 8.360 nan 0.000 0.449 134 V N -0.762 119.185 119.914 0.054 0.000 2.548 134 V HA -0.047 4.074 4.120 0.002 0.000 0.249 134 V C 2.102 178.229 176.094 0.055 0.000 1.055 134 V CA 1.567 63.900 62.300 0.056 0.000 1.065 134 V CB -0.366 31.494 31.823 0.061 0.000 0.681 134 V HN 0.210 nan 8.190 nan 0.000 0.462 135 A N 1.279 124.131 122.820 0.053 0.000 1.898 135 A HA 0.083 4.404 4.320 0.002 0.000 0.216 135 A C 2.401 180.018 177.584 0.055 0.000 1.181 135 A CA 1.921 53.991 52.037 0.055 0.000 0.620 135 A CB -1.546 17.482 19.000 0.046 0.000 0.819 135 A HN 0.719 nan 8.150 nan 0.000 0.442 136 G N -0.474 108.357 108.800 0.052 0.000 2.433 136 G HA2 -0.224 3.737 3.960 0.002 0.000 0.216 136 G HA3 -0.224 3.737 3.960 0.002 0.000 0.216 136 G C 1.615 176.545 174.900 0.050 0.000 1.186 136 G CA 0.774 45.906 45.100 0.052 0.000 0.779 136 G HN 0.379 nan 8.290 nan 0.000 0.543 137 R N -0.210 120.321 120.500 0.051 0.000 2.127 137 R HA 0.047 4.388 4.340 0.002 0.000 0.238 137 R C 2.469 178.792 176.300 0.038 0.000 1.134 137 R CA 0.769 56.897 56.100 0.046 0.000 0.975 137 R CB -0.593 29.734 30.300 0.045 0.000 0.865 137 R HN 0.347 nan 8.270 nan 0.000 0.447 138 M N -0.435 119.191 119.600 0.043 0.000 2.236 138 M HA 0.072 4.553 4.480 0.002 0.000 0.266 138 M C 2.282 178.601 176.300 0.032 0.000 1.070 138 M CA 1.067 56.391 55.300 0.040 0.000 1.137 138 M CB -0.939 31.695 32.600 0.057 0.000 1.378 138 M HN 0.076 nan 8.290 nan 0.000 0.426 139 A N 1.898 124.742 122.820 0.041 0.000 1.909 139 A HA -0.192 4.130 4.320 0.002 0.000 0.221 139 A C -0.253 177.337 177.584 0.010 0.000 1.223 139 A CA 2.414 54.472 52.037 0.036 0.000 0.658 139 A CB -2.321 16.703 19.000 0.041 0.000 0.831 139 A HN 0.380 nan 8.150 nan 0.000 0.462 140 P HA -0.133 nan 4.420 nan 0.000 0.222 140 P C 1.555 178.848 177.300 -0.012 0.000 1.153 140 P CA 1.481 64.578 63.100 -0.004 0.000 0.798 140 P CB -0.120 31.578 31.700 -0.004 0.000 0.796 141 Q N 0.475 120.270 119.800 -0.009 0.000 2.020 141 Q HA -0.102 4.239 4.340 0.002 0.000 0.202 141 Q C 2.040 178.017 176.000 -0.039 0.000 0.982 141 Q CA 1.785 57.577 55.803 -0.019 0.000 0.838 141 Q CB -0.531 28.202 28.738 -0.007 0.000 0.899 141 Q HN -0.024 nan 8.270 nan 0.000 0.423 142 V N 0.575 120.462 119.914 -0.045 0.000 2.515 142 V HA -0.160 3.961 4.120 0.002 0.000 0.250 142 V C 2.249 178.317 176.094 -0.044 0.000 1.058 142 V CA 1.692 63.938 62.300 -0.090 0.000 1.064 142 V CB -0.932 30.771 31.823 -0.199 0.000 0.675 142 V HN 0.641 nan 8.190 nan 0.000 0.461 143 G N -0.185 108.594 108.800 -0.035 0.000 2.421 143 G HA2 -0.212 3.749 3.960 0.002 0.000 0.216 143 G HA3 -0.212 3.749 3.960 0.002 0.000 0.216 143 G C 1.787 176.697 174.900 0.016 0.000 1.171 143 G CA 0.997 46.099 45.100 0.002 0.000 0.775 143 G HN 0.588 nan 8.290 nan 0.000 0.543 144 A N 0.353 123.163 122.820 -0.018 0.000 1.902 144 A HA -0.134 4.187 4.320 0.002 0.000 0.217 144 A C 2.294 179.838 177.584 -0.067 0.000 1.181 144 A CA 2.129 54.146 52.037 -0.033 0.000 0.623 144 A CB -0.594 18.383 19.000 -0.038 0.000 0.818 144 A HN 0.492 nan 8.150 nan 0.000 0.443 145 Q N -1.396 118.333 119.800 -0.118 0.000 2.077 145 Q HA -0.207 4.134 4.340 0.002 0.000 0.206 145 Q C 1.445 177.221 176.000 -0.373 0.000 0.989 145 Q CA 2.114 57.755 55.803 -0.270 0.000 0.853 145 Q CB -0.244 28.265 28.738 -0.381 0.000 0.907 145 Q HN 0.636 nan 8.270 nan 0.000 0.418 146 F N -0.095 119.794 119.950 -0.101 0.000 2.780 146 F HA 0.080 4.608 4.527 0.002 0.000 0.299 146 F C 1.584 177.356 175.800 -0.046 0.000 1.146 146 F CA 0.270 58.229 58.000 -0.068 0.000 1.428 146 F CB 0.218 39.169 39.000 -0.082 0.000 1.115 146 F HN 0.093 nan 8.300 nan 0.000 0.583 147 L N -0.331 120.928 121.223 0.060 0.000 2.478 147 L HA -0.016 4.325 4.340 0.002 0.000 0.223 147 L C 0.580 177.454 176.870 0.006 0.000 1.140 147 L CA 0.456 55.316 54.840 0.033 0.000 0.842 147 L CB -0.273 41.792 42.059 0.010 0.000 0.953 147 L HN 0.028 nan 8.230 nan 0.000 0.452 148 E N 0.120 120.304 120.200 -0.027 0.000 2.344 148 E HA -0.085 4.267 4.350 0.002 0.000 0.270 148 E C 0.653 177.243 176.600 -0.017 0.000 1.021 148 E CA -0.241 56.134 56.400 -0.042 0.000 0.887 148 E CB 1.334 30.980 29.700 -0.089 0.000 0.997 148 E HN -0.063 nan 8.360 nan 0.000 0.429 149 K N 4.940 125.334 120.400 -0.009 0.000 2.044 149 K HA -0.165 4.156 4.320 0.002 0.000 0.210 149 K C -1.025 175.579 176.600 0.007 0.000 1.049 149 K CA 1.833 58.123 56.287 0.004 0.000 0.927 149 K CB -1.065 31.436 32.500 0.001 0.000 0.713 149 K HN 0.305 nan 8.250 nan 0.000 0.443 150 P HA -0.169 nan 4.420 nan 0.000 0.218 150 P C 0.318 177.622 177.300 0.006 0.000 1.146 150 P CA 1.422 64.518 63.100 -0.007 0.000 0.813 150 P CB 0.068 31.752 31.700 -0.026 0.000 0.778 151 K N -2.053 118.345 120.400 -0.002 0.000 2.444 151 K HA 0.236 4.557 4.320 0.002 0.000 0.193 151 K C 1.331 178.018 176.600 0.145 0.000 1.024 151 K CA 0.828 57.147 56.287 0.054 0.000 1.077 151 K CB -0.330 32.123 32.500 -0.079 0.000 0.833 151 K HN 0.208 nan 8.250 nan 0.000 0.517 152 G N 0.960 109.812 108.800 0.087 0.000 2.157 152 G HA2 -0.213 3.748 3.960 0.002 0.000 0.239 152 G HA3 -0.213 3.748 3.960 0.002 0.000 0.239 152 G C 0.478 175.424 174.900 0.077 0.000 0.982 152 G CA -0.057 45.093 45.100 0.084 0.000 0.650 152 G HN 0.519 nan 8.290 nan 0.000 0.527 153 G N -1.061 107.784 108.800 0.075 0.000 2.562 153 G HA2 0.499 4.460 3.960 0.002 0.000 0.275 153 G HA3 0.499 4.460 3.960 0.002 0.000 0.275 153 G C 0.863 175.782 174.900 0.032 0.000 1.196 153 G CA 0.340 45.477 45.100 0.061 0.000 0.908 153 G HN 0.408 nan 8.290 nan 0.000 0.524 154 R N -0.328 120.186 120.500 0.023 0.000 2.185 154 R HA -0.088 4.254 4.340 0.002 0.000 0.247 154 R C 1.733 178.038 176.300 0.009 0.000 1.159 154 R CA 1.565 57.673 56.100 0.013 0.000 0.988 154 R CB -0.396 29.909 30.300 0.009 0.000 0.871 154 R HN 1.256 nan 8.270 nan 0.000 0.458 155 G N -0.290 108.514 108.800 0.007 0.000 2.142 155 G HA2 -0.223 3.738 3.960 0.002 0.000 0.225 155 G HA3 -0.223 3.738 3.960 0.002 0.000 0.225 155 G C -0.118 174.780 174.900 -0.004 0.000 1.015 155 G CA 0.160 45.260 45.100 -0.000 0.000 0.716 155 G HN 0.436 nan 8.290 nan 0.000 0.508 156 V N -2.709 117.202 119.914 -0.005 0.000 2.994 156 V HA 0.931 5.053 4.120 0.002 0.000 0.318 156 V C 0.234 176.321 176.094 -0.012 0.000 1.085 156 V CA -1.731 60.565 62.300 -0.007 0.000 0.998 156 V CB 2.117 33.937 31.823 -0.005 0.000 1.063 156 V HN 0.639 nan 8.190 nan 0.000 0.447 157 L N 1.979 123.194 121.223 -0.013 0.000 2.295 157 L HA 0.505 4.846 4.340 0.002 0.000 0.285 157 L C 0.812 177.673 176.870 -0.016 0.000 1.035 157 L CA -0.182 54.648 54.840 -0.017 0.000 0.806 157 L CB 1.136 43.185 42.059 -0.016 0.000 1.214 157 L HN 0.788 nan 8.230 nan 0.000 0.426 158 L N 3.657 124.870 121.223 -0.017 0.000 2.013 158 L HA -0.159 4.182 4.340 0.002 0.000 0.212 158 L C 1.628 178.487 176.870 -0.018 0.000 1.073 158 L CA 1.813 56.642 54.840 -0.018 0.000 0.753 158 L CB -0.580 41.467 42.059 -0.020 0.000 0.890 158 L HN 0.921 nan 8.230 nan 0.000 0.432 159 G N -1.627 107.163 108.800 -0.018 0.000 3.233 159 G HA2 0.386 4.348 3.960 0.002 0.000 0.234 159 G HA3 0.386 4.348 3.960 0.002 0.000 0.234 159 G C 0.938 175.829 174.900 -0.015 0.000 1.137 159 G CA 0.419 45.508 45.100 -0.017 0.000 0.763 159 G HN 0.561 nan 8.290 nan 0.000 0.549 160 G N -0.540 108.252 108.800 -0.014 0.000 2.574 160 G HA2 0.041 4.003 3.960 0.002 0.000 0.282 160 G HA3 0.041 4.003 3.960 0.002 0.000 0.282 160 G C 0.114 175.007 174.900 -0.012 0.000 1.257 160 G CA 1.180 46.272 45.100 -0.013 0.000 0.956 160 G HN 1.597 nan 8.290 nan 0.000 0.560 161 V N -4.613 115.294 119.914 -0.011 0.000 3.188 161 V HA 0.760 4.881 4.120 0.002 0.000 0.305 161 V C -2.781 173.307 176.094 -0.010 0.000 1.232 161 V CA -1.729 60.565 62.300 -0.010 0.000 1.043 161 V CB 1.544 33.361 31.823 -0.010 0.000 1.068 161 V HN 0.813 nan 8.190 nan 0.000 0.439 162 P HA 0.330 nan 4.420 nan 0.000 0.258 162 P C 0.976 178.271 177.300 -0.008 0.000 1.172 162 P CA 2.133 65.228 63.100 -0.008 0.000 0.762 162 P CB 0.336 32.032 31.700 -0.007 0.000 0.764 163 G N 1.543 110.338 108.800 -0.009 0.000 2.232 163 G HA2 -0.186 3.775 3.960 0.002 0.000 0.226 163 G HA3 -0.186 3.775 3.960 0.002 0.000 0.226 163 G C -0.092 174.803 174.900 -0.009 0.000 0.996 163 G CA -0.175 44.920 45.100 -0.008 0.000 0.626 163 G HN 0.542 nan 8.290 nan 0.000 0.509 164 V N 1.711 121.619 119.914 -0.009 0.000 2.444 164 V HA 0.794 4.916 4.120 0.002 0.000 0.294 164 V C 0.846 176.933 176.094 -0.011 0.000 1.022 164 V CA -0.508 61.786 62.300 -0.010 0.000 0.850 164 V CB 1.302 33.120 31.823 -0.009 0.000 0.992 164 V HN 1.250 nan 8.190 nan 0.000 0.426 165 A N 8.268 131.081 122.820 -0.012 0.000 2.555 165 A HA 0.474 4.795 4.320 0.002 0.000 0.233 165 A C -1.672 175.904 177.584 -0.014 0.000 1.060 165 A CA -0.340 51.688 52.037 -0.015 0.000 0.759 165 A CB -0.297 18.693 19.000 -0.016 0.000 0.995 165 A HN 0.681 nan 8.150 nan 0.000 0.506 166 P HA 0.470 nan 4.420 nan 0.000 0.282 166 P C -0.189 177.101 177.300 -0.016 0.000 1.287 166 P CA -0.103 62.987 63.100 -0.017 0.000 0.792 166 P CB 0.918 32.606 31.700 -0.020 0.000 1.163 167 A N 0.281 123.092 122.820 -0.016 0.000 2.246 167 A HA 0.466 4.788 4.320 0.002 0.000 0.291 167 A C 0.213 177.788 177.584 -0.015 0.000 1.103 167 A CA -0.330 51.700 52.037 -0.012 0.000 0.844 167 A CB -0.076 18.918 19.000 -0.011 0.000 1.136 167 A HN 0.491 nan 8.150 nan 0.000 0.500 168 S N -0.297 115.398 115.700 -0.009 0.000 2.433 168 S HA 0.535 5.006 4.470 0.002 0.000 0.310 168 S C -0.955 173.638 174.600 -0.013 0.000 1.097 168 S CA -0.492 57.702 58.200 -0.010 0.000 1.103 168 S CB 0.401 63.607 63.200 0.009 0.000 0.992 168 S HN 0.699 nan 8.310 nan 0.000 0.469 169 V N 6.105 126.004 119.914 -0.026 0.000 2.384 169 V HA 0.501 4.622 4.120 0.002 0.000 0.287 169 V C -0.530 175.546 176.094 -0.031 0.000 1.020 169 V CA -0.588 61.695 62.300 -0.029 0.000 0.850 169 V CB 1.709 33.509 31.823 -0.037 0.000 0.987 169 V HN 0.771 nan 8.190 nan 0.000 0.436 170 V N 6.954 126.854 119.914 -0.023 0.000 2.409 170 V HA 0.529 4.650 4.120 0.002 0.000 0.291 170 V C -0.235 175.847 176.094 -0.020 0.000 1.020 170 V CA -0.422 61.865 62.300 -0.021 0.000 0.848 170 V CB 1.712 33.528 31.823 -0.011 0.000 0.990 170 V HN 0.675 nan 8.190 nan 0.000 0.430 171 I N 5.647 126.205 120.570 -0.020 0.000 2.378 171 I HA 0.408 4.579 4.170 0.002 0.000 0.291 171 I C -0.402 175.714 176.117 -0.001 0.000 0.992 171 I CA -0.427 60.867 61.300 -0.011 0.000 1.154 171 I CB 1.648 39.640 38.000 -0.013 0.000 1.315 171 I HN 0.352 nan 8.210 nan 0.000 0.448 172 L N 6.766 127.991 121.223 0.004 0.000 2.288 172 L HA 0.676 5.017 4.340 0.002 0.000 0.283 172 L C 0.304 177.185 176.870 0.017 0.000 1.072 172 L CA -0.365 54.481 54.840 0.009 0.000 0.862 172 L CB 0.451 42.513 42.059 0.005 0.000 1.245 172 L HN 0.922 nan 8.230 nan 0.000 0.432 173 G N 1.421 110.235 108.800 0.024 0.000 3.088 173 G HA2 0.033 3.994 3.960 0.002 0.000 0.620 173 G HA3 0.033 3.994 3.960 0.002 0.000 0.620 173 G C 0.095 175.022 174.900 0.045 0.000 1.375 173 G CA -0.467 44.653 45.100 0.033 0.000 1.016 173 G HN 0.668 nan 8.290 nan 0.000 0.590 174 G N 0.414 109.248 108.800 0.056 0.000 3.371 174 G HA2 0.582 4.543 3.960 0.002 0.000 0.248 174 G HA3 0.582 4.543 3.960 0.002 0.000 0.248 174 G C 1.116 176.066 174.900 0.084 0.000 1.161 174 G CA 1.088 46.236 45.100 0.079 0.000 0.796 174 G HN 1.275 nan 8.290 nan 0.000 0.539 175 G N 0.192 109.031 108.800 0.064 0.000 2.468 175 G HA2 0.255 4.216 3.960 0.002 0.000 0.264 175 G HA3 0.255 4.216 3.960 0.002 0.000 0.264 175 G C 1.236 176.176 174.900 0.066 0.000 1.460 175 G CA 0.771 45.904 45.100 0.056 0.000 1.060 175 G HN 0.097 nan 8.290 nan 0.000 0.543 176 T N -0.490 114.096 114.554 0.054 0.000 2.701 176 T HA -0.131 4.220 4.350 0.002 0.000 0.263 176 T C 2.576 177.314 174.700 0.064 0.000 1.040 176 T CA 1.399 63.534 62.100 0.058 0.000 1.147 176 T CB -0.354 68.542 68.868 0.047 0.000 0.865 176 T HN 0.107 nan 8.240 nan 0.000 0.426 177 V N 1.462 121.408 119.914 0.054 0.000 2.343 177 V HA -0.113 4.008 4.120 0.002 0.000 0.247 177 V C 2.874 179.004 176.094 0.059 0.000 1.051 177 V CA 2.035 64.366 62.300 0.053 0.000 1.036 177 V CB -1.369 30.480 31.823 0.042 0.000 0.654 177 V HN 0.618 nan 8.190 nan 0.000 0.451 178 G N -0.631 108.205 108.800 0.059 0.000 2.418 178 G HA2 -0.226 3.735 3.960 0.002 0.000 0.217 178 G HA3 -0.226 3.735 3.960 0.002 0.000 0.217 178 G C 1.693 176.646 174.900 0.089 0.000 1.158 178 G CA 1.496 46.632 45.100 0.061 0.000 0.771 178 G HN 0.475 nan 8.290 nan 0.000 0.545 179 T N 1.065 115.694 114.554 0.124 0.000 2.821 179 T HA -0.100 4.251 4.350 0.002 0.000 0.267 179 T C 2.248 177.071 174.700 0.204 0.000 1.046 179 T CA 1.474 63.694 62.100 0.200 0.000 1.139 179 T CB -0.271 68.713 68.868 0.194 0.000 0.871 179 T HN 0.350 nan 8.240 nan 0.000 0.454 180 N N 1.098 119.877 118.700 0.133 0.000 2.354 180 N HA 0.162 4.903 4.740 0.002 0.000 0.179 180 N C 1.942 177.510 175.510 0.097 0.000 1.021 180 N CA 0.764 53.883 53.050 0.115 0.000 0.887 180 N CB -0.160 38.376 38.487 0.082 0.000 0.974 180 N HN 0.359 nan 8.380 nan 0.000 0.437 181 A N 0.729 123.596 122.820 0.077 0.000 1.929 181 A HA 0.152 4.473 4.320 0.002 0.000 0.216 181 A C 2.257 179.860 177.584 0.032 0.000 1.176 181 A CA 1.385 53.450 52.037 0.047 0.000 0.628 181 A CB -0.777 18.243 19.000 0.034 0.000 0.816 181 A HN 0.288 nan 8.150 nan 0.000 0.444 182 A N 0.172 123.014 122.820 0.037 0.000 1.902 182 A HA -0.183 4.138 4.320 0.002 0.000 0.217 182 A C 2.091 179.662 177.584 -0.021 0.000 1.181 182 A CA 1.905 53.905 52.037 -0.061 0.000 0.623 182 A CB -0.450 18.460 19.000 -0.150 0.000 0.818 182 A HN 0.536 nan 8.150 nan 0.000 0.443 183 K N -0.529 119.977 120.400 0.177 0.000 2.032 183 K HA -0.133 4.189 4.320 0.002 0.000 0.209 183 K C 1.807 178.467 176.600 0.100 0.000 1.048 183 K CA 1.597 58.021 56.287 0.229 0.000 0.927 183 K CB -0.311 32.314 32.500 0.209 0.000 0.712 183 K HN 0.401 nan 8.250 nan 0.000 0.441 184 I N 0.932 121.540 120.570 0.063 0.000 2.202 184 I HA -0.172 4.000 4.170 0.002 0.000 0.242 184 I C 2.488 178.610 176.117 0.009 0.000 1.091 184 I CA 1.209 62.529 61.300 0.033 0.000 1.368 184 I CB -1.529 36.487 38.000 0.027 0.000 1.058 184 I HN 0.108 nan 8.210 nan 0.000 0.410 185 A N 0.968 123.783 122.820 -0.008 0.000 1.908 185 A HA -0.199 4.122 4.320 0.002 0.000 0.218 185 A C 2.437 179.996 177.584 -0.042 0.000 1.181 185 A CA 1.423 53.442 52.037 -0.030 0.000 0.627 185 A CB -0.934 18.038 19.000 -0.046 0.000 0.818 185 A HN 0.424 nan 8.150 nan 0.000 0.445 186 L N -0.685 120.503 121.223 -0.058 0.000 2.093 186 L HA -0.107 4.234 4.340 0.002 0.000 0.208 186 L C 2.466 179.328 176.870 -0.014 0.000 1.085 186 L CA 1.697 56.499 54.840 -0.062 0.000 0.755 186 L CB -0.798 41.203 42.059 -0.096 0.000 0.904 186 L HN 0.467 nan 8.230 nan 0.000 0.435 187 G N -0.398 108.408 108.800 0.010 0.000 2.422 187 G HA2 -0.247 3.715 3.960 0.002 0.000 0.218 187 G HA3 -0.247 3.715 3.960 0.002 0.000 0.218 187 G C 1.451 176.352 174.900 0.002 0.000 1.140 187 G CA 0.373 45.483 45.100 0.016 0.000 0.775 187 G HN 0.336 nan 8.290 nan 0.000 0.545 188 M N 0.451 120.048 119.600 -0.005 0.000 2.618 188 M HA 0.208 4.689 4.480 0.002 0.000 0.240 188 M C 1.823 178.115 176.300 -0.014 0.000 1.123 188 M CA 0.712 56.006 55.300 -0.010 0.000 1.060 188 M CB 0.394 32.986 32.600 -0.013 0.000 1.535 188 M HN 0.373 nan 8.290 nan 0.000 0.507 189 G N 0.472 109.263 108.800 -0.016 0.000 2.175 189 G HA2 -0.204 3.757 3.960 0.002 0.000 0.244 189 G HA3 -0.204 3.757 3.960 0.002 0.000 0.244 189 G C 0.228 175.113 174.900 -0.026 0.000 0.982 189 G CA 0.025 45.113 45.100 -0.019 0.000 0.641 189 G HN 0.667 nan 8.290 nan 0.000 0.527 190 A N -0.260 122.541 122.820 -0.031 0.000 2.346 190 A HA 0.637 4.958 4.320 0.002 0.000 0.252 190 A C 0.693 178.249 177.584 -0.047 0.000 1.089 190 A CA 0.781 52.797 52.037 -0.036 0.000 0.797 190 A CB 0.355 19.332 19.000 -0.037 0.000 1.047 190 A HN 0.820 nan 8.150 nan 0.000 0.494 191 Q N 1.070 120.844 119.800 -0.044 0.000 2.337 191 Q HA 0.460 4.801 4.340 0.002 0.000 0.255 191 Q C -1.412 174.550 176.000 -0.063 0.000 0.997 191 Q CA -0.335 55.437 55.803 -0.051 0.000 0.925 191 Q CB 0.490 29.204 28.738 -0.040 0.000 1.212 191 Q HN 0.484 nan 8.270 nan 0.000 0.436 192 V N 3.912 123.770 119.914 -0.093 0.000 2.439 192 V HA 0.376 4.497 4.120 0.002 0.000 0.282 192 V C 0.177 176.202 176.094 -0.116 0.000 1.039 192 V CA -0.477 61.753 62.300 -0.117 0.000 0.913 192 V CB 1.467 33.179 31.823 -0.185 0.000 0.983 192 V HN 0.818 nan 8.190 nan 0.000 0.460 193 T N 6.132 120.636 114.554 -0.085 0.000 2.841 193 T HA 0.681 5.032 4.350 0.002 0.000 0.285 193 T C -1.041 173.625 174.700 -0.058 0.000 0.991 193 T CA -0.412 61.650 62.100 -0.064 0.000 0.966 193 T CB 0.974 69.822 68.868 -0.032 0.000 0.962 193 T HN 0.599 nan 8.240 nan 0.000 0.438 194 I N 5.235 125.773 120.570 -0.054 0.000 2.509 194 I HA 0.648 4.819 4.170 0.002 0.000 0.293 194 I C -1.730 174.387 176.117 -0.001 0.000 1.020 194 I CA -1.309 59.973 61.300 -0.030 0.000 1.088 194 I CB 1.325 39.304 38.000 -0.036 0.000 1.267 194 I HN 0.627 nan 8.210 nan 0.000 0.430 195 L N 7.077 128.306 121.223 0.011 0.000 2.333 195 L HA 0.697 5.038 4.340 0.002 0.000 0.269 195 L C -0.565 176.324 176.870 0.033 0.000 1.010 195 L CA -0.360 54.494 54.840 0.023 0.000 0.818 195 L CB 1.589 43.660 42.059 0.019 0.000 1.306 195 L HN 0.525 nan 8.230 nan 0.000 0.430 196 D N 0.002 120.427 120.400 0.042 0.000 2.706 196 D HA 0.181 4.823 4.640 0.002 0.000 0.227 196 D C 0.005 176.338 176.300 0.055 0.000 1.233 196 D CA -0.397 53.631 54.000 0.047 0.000 0.768 196 D CB 2.603 43.435 40.800 0.054 0.000 1.490 196 D HN 0.220 nan 8.370 nan 0.000 0.458 197 V N 1.828 121.772 119.914 0.050 0.000 2.488 197 V HA -0.055 4.066 4.120 0.002 0.000 0.246 197 V C 1.318 177.456 176.094 0.072 0.000 1.046 197 V CA 0.762 63.094 62.300 0.053 0.000 1.053 197 V CB -0.431 31.416 31.823 0.039 0.000 0.679 197 V HN 0.503 nan 8.190 nan 0.000 0.458 198 N N 0.096 118.838 118.700 0.070 0.000 2.442 198 N HA -0.040 4.702 4.740 0.002 0.000 0.265 198 N C 1.101 176.680 175.510 0.116 0.000 1.138 198 N CA 0.261 53.362 53.050 0.084 0.000 0.956 198 N CB 0.531 39.053 38.487 0.058 0.000 1.067 198 N HN 0.445 nan 8.380 nan 0.000 0.474 199 H N 4.291 123.382 119.070 0.035 0.000 2.357 199 H HA -0.024 4.533 4.556 0.002 0.000 0.301 199 H C 0.946 176.306 175.328 0.053 0.000 1.082 199 H CA 1.415 57.487 56.048 0.040 0.000 1.342 199 H CB 0.682 30.463 29.762 0.032 0.000 1.389 199 H HN 0.588 nan 8.280 nan 0.000 0.511 200 K N 0.221 120.638 120.400 0.029 0.000 2.103 200 K HA -0.184 4.137 4.320 0.002 0.000 0.207 200 K C 2.381 178.986 176.600 0.008 0.000 1.048 200 K CA 1.151 57.435 56.287 -0.005 0.000 0.930 200 K CB 0.007 32.527 32.500 0.033 0.000 0.716 200 K HN 0.039 nan 8.250 nan 0.000 0.444 201 R N 1.592 122.109 120.500 0.028 0.000 2.075 201 R HA -0.020 4.321 4.340 0.002 0.000 0.232 201 R C 1.945 178.296 176.300 0.085 0.000 1.126 201 R CA 1.264 57.408 56.100 0.073 0.000 0.963 201 R CB -0.551 29.787 30.300 0.063 0.000 0.858 201 R HN 0.155 nan 8.270 nan 0.000 0.435 202 L N 0.104 121.327 121.223 0.000 0.000 2.141 202 L HA -0.144 4.197 4.340 0.002 0.000 0.209 202 L C 2.403 179.222 176.870 -0.084 0.000 1.094 202 L CA 1.371 56.193 54.840 -0.029 0.000 0.763 202 L CB -0.445 41.581 42.059 -0.054 0.000 0.908 202 L HN 0.351 nan 8.230 nan 0.000 0.437 203 Q N -1.007 118.691 119.800 -0.170 0.000 2.046 203 Q HA -0.242 4.099 4.340 0.002 0.000 0.200 203 Q C 2.116 178.111 176.000 -0.009 0.000 0.975 203 Q CA 1.761 57.485 55.803 -0.132 0.000 0.836 203 Q CB -0.272 28.379 28.738 -0.144 0.000 0.896 203 Q HN 0.391 nan 8.270 nan 0.000 0.428 204 Y N 1.561 121.824 120.300 -0.062 0.000 2.097 204 Y HA -0.257 4.294 4.550 0.002 0.000 0.282 204 Y C 1.864 177.752 175.900 -0.020 0.000 1.152 204 Y CA 1.526 59.603 58.100 -0.038 0.000 1.136 204 Y CB -0.356 38.085 38.460 -0.032 0.000 0.975 204 Y HN 0.020 nan 8.280 nan 0.000 0.498 205 L N -0.108 121.119 121.223 0.007 0.000 2.127 205 L HA -0.257 4.084 4.340 0.002 0.000 0.211 205 L C 2.124 179.024 176.870 0.049 0.000 1.089 205 L CA 1.906 56.767 54.840 0.035 0.000 0.757 205 L CB -0.681 41.508 42.059 0.216 0.000 0.899 205 L HN 0.267 nan 8.230 nan 0.000 0.434 206 D N -0.213 120.189 120.400 0.003 0.000 2.144 206 D HA -0.186 4.455 4.640 0.002 0.000 0.200 206 D C 1.718 177.988 176.300 -0.050 0.000 0.978 206 D CA 1.018 55.025 54.000 0.012 0.000 0.833 206 D CB 0.189 40.984 40.800 -0.009 0.000 0.961 206 D HN 0.200 nan 8.370 nan 0.000 0.470 207 D N -0.555 119.755 120.400 -0.150 0.000 2.097 207 D HA -0.132 4.510 4.640 0.002 0.000 0.197 207 D C 2.332 178.470 176.300 -0.270 0.000 0.984 207 D CA 1.419 55.305 54.000 -0.190 0.000 0.826 207 D CB -0.501 40.173 40.800 -0.211 0.000 0.973 207 D HN 0.297 nan 8.370 nan 0.000 0.460 208 V N -1.140 118.484 119.914 -0.484 0.000 2.515 208 V HA -0.148 3.973 4.120 0.002 0.000 0.250 208 V C 1.689 177.488 176.094 -0.492 0.000 1.058 208 V CA 1.376 63.331 62.300 -0.574 0.000 1.064 208 V CB -0.790 30.514 31.823 -0.866 0.000 0.675 208 V HN -0.037 nan 8.190 nan 0.000 0.461 209 F N 1.606 121.468 119.950 -0.147 0.000 2.765 209 F HA 0.608 5.137 4.527 0.002 0.000 0.302 209 F C 2.006 177.764 175.800 -0.069 0.000 1.111 209 F CA 0.466 58.413 58.000 -0.089 0.000 1.359 209 F CB 0.101 39.059 39.000 -0.071 0.000 1.097 209 F HN 0.471 nan 8.300 nan 0.000 0.577 210 G N 0.716 109.548 108.800 0.054 0.000 4.766 210 G HA2 -0.254 3.708 3.960 0.002 0.000 0.314 210 G HA3 -0.254 3.708 3.960 0.002 0.000 0.314 210 G C 1.266 176.191 174.900 0.042 0.000 1.427 210 G CA 0.256 45.374 45.100 0.030 0.000 1.024 210 G HN 0.810 nan 8.290 nan 0.000 0.754 211 G N -1.109 107.722 108.800 0.052 0.000 3.912 211 G HA2 0.383 4.344 3.960 0.002 0.000 0.203 211 G HA3 0.383 4.344 3.960 0.002 0.000 0.203 211 G C 0.930 175.840 174.900 0.017 0.000 1.112 211 G CA 1.038 46.156 45.100 0.030 0.000 0.871 211 G HN 0.676 nan 8.290 nan 0.000 0.549 212 R N -0.100 120.419 120.500 0.032 0.000 2.148 212 R HA 0.162 4.503 4.340 0.002 0.000 0.227 212 R C 0.719 176.974 176.300 -0.076 0.000 1.103 212 R CA 0.728 56.826 56.100 -0.004 0.000 0.983 212 R CB 0.044 30.362 30.300 0.030 0.000 0.874 212 R HN 0.250 nan 8.270 nan 0.000 0.451 213 V N 1.266 121.106 119.914 -0.123 0.000 2.547 213 V HA 0.275 4.397 4.120 0.002 0.000 0.299 213 V C 0.038 176.058 176.094 -0.124 0.000 1.040 213 V CA -0.839 61.316 62.300 -0.241 0.000 0.913 213 V CB 2.036 33.490 31.823 -0.615 0.000 0.992 213 V HN 0.089 nan 8.190 nan 0.000 0.449 214 I N 3.828 124.333 120.570 -0.108 0.000 2.342 214 I HA 0.310 4.481 4.170 0.002 0.000 0.291 214 I C 0.442 176.533 176.117 -0.042 0.000 1.010 214 I CA -0.051 61.216 61.300 -0.055 0.000 1.308 214 I CB 1.633 39.608 38.000 -0.042 0.000 1.400 214 I HN 0.726 nan 8.210 nan 0.000 0.488 215 T N 5.620 120.166 114.554 -0.012 0.000 2.767 215 T HA 0.691 5.042 4.350 0.002 0.000 0.284 215 T C -0.562 174.152 174.700 0.023 0.000 0.973 215 T CA -0.735 61.369 62.100 0.008 0.000 0.996 215 T CB 1.202 70.083 68.868 0.021 0.000 0.927 215 T HN 0.343 nan 8.240 nan 0.000 0.456 216 L N 2.819 124.058 121.223 0.027 0.000 2.381 216 L HA 0.404 4.745 4.340 0.002 0.000 0.274 216 L C 0.338 177.238 176.870 0.050 0.000 0.988 216 L CA -0.999 53.862 54.840 0.036 0.000 0.824 216 L CB 2.381 44.455 42.059 0.024 0.000 1.263 216 L HN 0.741 nan 8.230 nan 0.000 0.410 217 T N 2.177 116.771 114.554 0.065 0.000 2.902 217 T HA 0.087 4.438 4.350 0.002 0.000 0.301 217 T C 0.745 175.473 174.700 0.047 0.000 1.012 217 T CA -0.219 61.925 62.100 0.073 0.000 1.151 217 T CB 0.931 69.842 68.868 0.072 0.000 0.946 217 T HN 0.662 nan 8.240 nan 0.000 0.542 218 A N 4.343 127.189 122.820 0.044 0.000 3.052 218 A HA 0.346 4.667 4.320 0.002 0.000 0.266 218 A C 1.249 178.848 177.584 0.025 0.000 1.855 218 A CA -0.628 51.428 52.037 0.031 0.000 1.473 218 A CB -1.039 17.979 19.000 0.031 0.000 1.038 218 A HN 0.864 nan 8.150 nan 0.000 0.619 219 T N -2.654 111.914 114.554 0.022 0.000 2.881 219 T HA 0.343 4.694 4.350 0.002 0.000 0.278 219 T C 0.826 175.534 174.700 0.013 0.000 0.982 219 T CA -0.284 61.826 62.100 0.016 0.000 0.989 219 T CB 0.936 69.812 68.868 0.014 0.000 1.058 219 T HN 0.514 nan 8.240 nan 0.000 0.529 220 E N 0.463 120.669 120.200 0.010 0.000 2.110 220 E HA -0.116 4.235 4.350 0.002 0.000 0.193 220 E C 2.434 179.038 176.600 0.007 0.000 0.988 220 E CA 1.100 57.505 56.400 0.007 0.000 0.804 220 E CB -0.389 29.314 29.700 0.005 0.000 0.745 220 E HN 0.788 nan 8.360 nan 0.000 0.458 221 A N 1.684 124.509 122.820 0.009 0.000 1.877 221 A HA -0.243 4.078 4.320 0.002 0.000 0.216 221 A C 1.821 179.414 177.584 0.015 0.000 1.186 221 A CA 1.797 53.840 52.037 0.011 0.000 0.620 221 A CB -0.716 18.291 19.000 0.012 0.000 0.822 221 A HN 0.218 nan 8.150 nan 0.000 0.443 222 N N -0.511 118.199 118.700 0.017 0.000 2.244 222 N HA -0.030 4.712 4.740 0.002 0.000 0.183 222 N C 1.639 177.159 175.510 0.017 0.000 1.016 222 N CA 1.116 54.179 53.050 0.021 0.000 0.866 222 N CB -0.233 38.267 38.487 0.022 0.000 0.980 222 N HN 0.507 nan 8.380 nan 0.000 0.430 223 I N 1.216 121.793 120.570 0.011 0.000 2.202 223 I HA -0.267 3.904 4.170 0.002 0.000 0.242 223 I C 2.467 178.582 176.117 -0.002 0.000 1.091 223 I CA 1.072 62.375 61.300 0.005 0.000 1.368 223 I CB -0.187 37.815 38.000 0.003 0.000 1.058 223 I HN 0.129 nan 8.210 nan 0.000 0.410 224 K N 1.695 122.092 120.400 -0.004 0.000 2.002 224 K HA -0.204 4.117 4.320 0.002 0.000 0.209 224 K C 2.128 178.714 176.600 -0.023 0.000 1.048 224 K CA 1.637 57.914 56.287 -0.016 0.000 0.930 224 K CB -0.009 32.483 32.500 -0.012 0.000 0.714 224 K HN 0.113 nan 8.250 nan 0.000 0.438 225 K N 0.124 120.527 120.400 0.006 0.000 2.057 225 K HA -0.063 4.258 4.320 0.002 0.000 0.207 225 K C 2.297 178.938 176.600 0.068 0.000 1.049 225 K CA 1.605 57.917 56.287 0.042 0.000 0.931 225 K CB -0.075 32.475 32.500 0.084 0.000 0.714 225 K HN 0.079 nan 8.250 nan 0.000 0.440 226 S N 0.680 116.408 115.700 0.047 0.000 2.356 226 S HA -0.121 4.350 4.470 0.002 0.000 0.223 226 S C 2.094 176.704 174.600 0.016 0.000 1.032 226 S CA 1.230 59.458 58.200 0.046 0.000 1.005 226 S CB -0.196 63.017 63.200 0.022 0.000 0.867 226 S HN 0.044 nan 8.310 nan 0.000 0.449 227 V N 1.857 121.759 119.914 -0.019 0.000 2.407 227 V HA -0.202 3.919 4.120 0.002 0.000 0.248 227 V C 2.528 178.571 176.094 -0.086 0.000 1.055 227 V CA 1.784 64.057 62.300 -0.045 0.000 1.049 227 V CB -0.665 31.130 31.823 -0.048 0.000 0.662 227 V HN 0.513 nan 8.190 nan 0.000 0.455 228 Q N -0.844 118.868 119.800 -0.148 0.000 2.226 228 Q HA -0.210 4.131 4.340 0.002 0.000 0.204 228 Q C 1.710 177.467 176.000 -0.406 0.000 0.975 228 Q CA 1.368 56.992 55.803 -0.297 0.000 0.866 228 Q CB 0.023 28.510 28.738 -0.419 0.000 0.915 228 Q HN 0.730 nan 8.270 nan 0.000 0.440 229 H N -1.448 117.611 119.070 -0.018 0.000 2.594 229 H HA 0.342 4.900 4.556 0.003 0.000 0.279 229 H C -0.176 175.139 175.328 -0.022 0.000 1.042 229 H CA 0.354 56.391 56.048 -0.018 0.000 1.177 229 H CB 0.410 30.163 29.762 -0.016 0.000 1.524 229 H HN 0.148 nan 8.280 nan 0.000 0.537 230 A N 1.050 123.892 122.820 0.038 0.000 2.450 230 A HA 0.084 4.406 4.320 0.002 0.000 0.255 230 A C 0.728 178.312 177.584 -0.001 0.000 1.096 230 A CA -0.217 51.828 52.037 0.013 0.000 0.778 230 A CB 0.541 19.533 19.000 -0.013 0.000 1.031 230 A HN 0.170 nan 8.150 nan 0.000 0.494 231 D N 0.482 120.882 120.400 0.000 0.000 2.277 231 D HA 0.088 4.730 4.640 0.002 0.000 0.209 231 D C -0.141 176.151 176.300 -0.014 0.000 0.970 231 D CA 0.906 54.904 54.000 -0.005 0.000 0.874 231 D CB 0.320 41.120 40.800 -0.000 0.000 0.982 231 D HN 0.383 nan 8.370 nan 0.000 0.504 232 L N 1.187 122.399 121.223 -0.017 0.000 2.406 232 L HA 0.434 4.775 4.340 0.002 0.000 0.272 232 L C -1.763 175.090 176.870 -0.028 0.000 0.980 232 L CA -0.900 53.927 54.840 -0.022 0.000 0.831 232 L CB 2.013 44.062 42.059 -0.015 0.000 1.253 232 L HN -0.251 nan 8.230 nan 0.000 0.406 233 L N 6.336 127.536 121.223 -0.039 0.000 2.325 233 L HA 0.677 5.018 4.340 0.002 0.000 0.281 233 L C -1.222 175.629 176.870 -0.031 0.000 1.004 233 L CA -0.064 54.752 54.840 -0.041 0.000 0.823 233 L CB 1.323 43.345 42.059 -0.063 0.000 1.236 233 L HN 0.593 nan 8.230 nan 0.000 0.415 234 I N 4.652 125.212 120.570 -0.017 0.000 2.406 234 I HA 0.498 4.669 4.170 0.002 0.000 0.290 234 I C 0.525 176.642 176.117 0.000 0.000 0.999 234 I CA -0.623 60.675 61.300 -0.002 0.000 1.124 234 I CB 1.880 39.883 38.000 0.005 0.000 1.289 234 I HN 0.759 nan 8.210 nan 0.000 0.441 235 G N 4.191 112.994 108.800 0.006 0.000 2.322 235 G HA2 0.598 4.559 3.960 0.002 0.000 0.309 235 G HA3 0.598 4.559 3.960 0.002 0.000 0.309 235 G C -0.114 174.796 174.900 0.016 0.000 1.121 235 G CA -0.312 44.792 45.100 0.007 0.000 0.886 235 G HN 0.778 nan 8.290 nan 0.000 0.447 236 A N 2.754 125.584 122.820 0.017 0.000 3.045 236 A HA 0.604 4.925 4.320 0.002 0.000 0.244 236 A C 0.306 177.904 177.584 0.023 0.000 0.917 236 A CA -0.155 51.896 52.037 0.023 0.000 1.075 236 A CB 0.071 19.089 19.000 0.029 0.000 1.202 236 A HN 0.789 nan 8.150 nan 0.000 0.486 237 V N -2.058 117.867 119.914 0.018 0.000 7.022 237 V HA 0.903 5.024 4.120 0.002 0.000 0.242 237 V C 1.276 177.378 176.094 0.013 0.000 1.627 237 V CA -0.011 62.299 62.300 0.017 0.000 0.737 237 V CB -0.496 31.337 31.823 0.016 0.000 1.827 237 V HN 2.103 nan 8.190 nan 0.000 0.336 247 L N -0.407 120.820 121.223 0.007 0.000 2.307 247 L HA 0.607 4.948 4.340 0.002 0.000 0.211 247 L C 1.053 177.923 176.870 0.001 0.000 1.099 247 L CA 1.423 56.266 54.840 0.005 0.000 0.816 247 L CB 0.072 42.134 42.059 0.005 0.000 0.952 247 L HN 0.347 nan 8.230 nan 0.000 0.455 248 V N 1.138 121.053 119.914 0.001 0.000 2.409 248 V HA 0.481 4.602 4.120 0.002 0.000 0.290 248 V C 0.351 176.448 176.094 0.004 0.000 1.017 248 V CA -0.354 61.944 62.300 -0.004 0.000 0.841 248 V CB 1.029 32.843 31.823 -0.015 0.000 1.003 248 V HN 0.598 nan 8.190 nan 0.000 0.426 249 T N 1.514 116.070 114.554 0.005 0.000 2.874 249 T HA 0.341 4.692 4.350 0.002 0.000 0.281 249 T C 1.266 175.976 174.700 0.016 0.000 0.994 249 T CA -0.561 61.546 62.100 0.012 0.000 1.015 249 T CB 1.011 69.884 68.868 0.008 0.000 1.028 249 T HN 0.758 nan 8.240 nan 0.000 0.523 250 R N 1.005 121.522 120.500 0.028 0.000 2.303 250 R HA -0.098 4.243 4.340 0.002 0.000 0.225 250 R C 0.817 177.129 176.300 0.020 0.000 1.114 250 R CA 1.305 57.427 56.100 0.036 0.000 1.007 250 R CB -0.586 29.739 30.300 0.041 0.000 0.861 250 R HN 0.630 nan 8.270 nan 0.000 0.471 251 D N 1.751 122.157 120.400 0.010 0.000 2.077 251 D HA -0.107 4.534 4.640 0.002 0.000 0.196 251 D C 2.083 178.379 176.300 -0.007 0.000 0.986 251 D CA 1.664 55.665 54.000 0.002 0.000 0.829 251 D CB -0.194 40.606 40.800 -0.000 0.000 0.983 251 D HN 0.314 nan 8.370 nan 0.000 0.453 252 M N 0.349 119.943 119.600 -0.011 0.000 2.202 252 M HA -0.156 4.325 4.480 0.002 0.000 0.262 252 M C 2.280 178.561 176.300 -0.031 0.000 1.063 252 M CA 0.739 56.024 55.300 -0.025 0.000 1.097 252 M CB -0.265 32.320 32.600 -0.025 0.000 1.382 252 M HN -0.040 nan 8.290 nan 0.000 0.413 253 L N 0.646 121.858 121.223 -0.018 0.000 2.189 253 L HA -0.197 4.144 4.340 0.002 0.000 0.214 253 L C 2.745 179.605 176.870 -0.017 0.000 1.097 253 L CA 1.959 56.788 54.840 -0.018 0.000 0.764 253 L CB -0.521 41.551 42.059 0.021 0.000 0.900 253 L HN 0.432 nan 8.230 nan 0.000 0.436 254 S N -2.060 113.633 115.700 -0.013 0.000 2.461 254 S HA -0.046 4.425 4.470 0.002 0.000 0.228 254 S C 1.827 176.408 174.600 -0.030 0.000 1.005 254 S CA 0.491 58.682 58.200 -0.014 0.000 0.942 254 S CB -0.487 62.709 63.200 -0.007 0.000 0.776 254 S HN 0.455 nan 8.310 nan 0.000 0.514 255 L N 0.325 121.520 121.223 -0.046 0.000 2.313 255 L HA 0.227 4.569 4.340 0.002 0.000 0.214 255 L C 1.127 177.941 176.870 -0.093 0.000 1.119 255 L CA 0.319 55.115 54.840 -0.074 0.000 0.809 255 L CB -0.516 41.488 42.059 -0.091 0.000 0.933 255 L HN 0.327 nan 8.230 nan 0.000 0.449 256 M N 1.439 120.994 119.600 -0.075 0.000 2.238 256 M HA 0.101 4.582 4.480 0.002 0.000 0.347 256 M C 0.269 176.537 176.300 -0.054 0.000 1.173 256 M CA 0.248 55.502 55.300 -0.075 0.000 1.147 256 M CB 0.686 33.242 32.600 -0.073 0.000 1.547 256 M HN 0.074 nan 8.290 nan 0.000 0.455 257 K N 1.820 122.193 120.400 -0.046 0.000 2.319 257 K HA 0.123 4.444 4.320 0.002 0.000 0.265 257 K C -0.136 176.454 176.600 -0.018 0.000 1.000 257 K CA -0.473 55.800 56.287 -0.023 0.000 0.943 257 K CB 0.189 32.685 32.500 -0.007 0.000 0.950 257 K HN 0.628 nan 8.250 nan 0.000 0.485 258 E N 0.312 120.508 120.200 -0.008 0.000 2.373 258 E HA 0.229 4.580 4.350 0.002 0.000 0.267 258 E C 0.565 177.166 176.600 0.001 0.000 1.032 258 E CA -0.205 56.194 56.400 -0.002 0.000 0.889 258 E CB 0.685 30.387 29.700 0.004 0.000 0.984 258 E HN 0.796 nan 8.360 nan 0.000 0.425 259 G N 1.837 110.639 108.800 0.004 0.000 2.234 259 G HA2 -0.298 3.663 3.960 0.002 0.000 0.235 259 G HA3 -0.298 3.663 3.960 0.002 0.000 0.235 259 G C 0.444 175.346 174.900 0.004 0.000 0.997 259 G CA -0.113 44.993 45.100 0.011 0.000 0.623 259 G HN 1.048 nan 8.290 nan 0.000 0.514 260 A N -0.008 122.804 122.820 -0.013 0.000 2.466 260 A HA 0.692 5.013 4.320 0.002 0.000 0.238 260 A C 0.803 178.362 177.584 -0.043 0.000 1.074 260 A CA 0.768 52.789 52.037 -0.027 0.000 0.774 260 A CB 0.736 19.710 19.000 -0.042 0.000 1.015 260 A HN 2.022 nan 8.150 nan 0.000 0.498 261 V N 0.513 120.402 119.914 -0.042 0.000 2.960 261 V HA 0.854 4.976 4.120 0.002 0.000 0.315 261 V C -0.520 175.515 176.094 -0.097 0.000 1.087 261 V CA -0.923 61.341 62.300 -0.061 0.000 0.982 261 V CB 1.668 33.494 31.823 0.004 0.000 1.039 261 V HN 0.707 nan 8.190 nan 0.000 0.437 262 I N 2.783 123.268 120.570 -0.140 0.000 2.498 262 I HA 0.590 4.761 4.170 0.002 0.000 0.290 262 I C -1.070 175.022 176.117 -0.042 0.000 1.032 262 I CA -0.895 60.322 61.300 -0.139 0.000 1.073 262 I CB 2.254 40.080 38.000 -0.290 0.000 1.251 262 I HN 0.456 nan 8.210 nan 0.000 0.426 263 V N 4.682 124.599 119.914 0.006 0.000 2.409 263 V HA 0.303 4.424 4.120 0.002 0.000 0.290 263 V C -0.793 175.337 176.094 0.060 0.000 1.017 263 V CA -0.472 61.886 62.300 0.097 0.000 0.841 263 V CB 1.755 33.634 31.823 0.093 0.000 1.003 263 V HN 0.624 nan 8.190 nan 0.000 0.426 264 D N 3.950 124.383 120.400 0.056 0.000 2.454 264 D HA 0.326 4.967 4.640 0.002 0.000 0.225 264 D C 0.802 177.122 176.300 0.033 0.000 1.081 264 D CA -0.111 53.906 54.000 0.029 0.000 0.864 264 D CB 2.183 42.991 40.800 0.014 0.000 1.040 264 D HN 0.244 nan 8.370 nan 0.000 0.517 265 V N 3.159 123.096 119.914 0.037 0.000 2.307 265 V HA -0.098 4.024 4.120 0.002 0.000 0.245 265 V C 1.704 177.803 176.094 0.008 0.000 1.045 265 V CA 1.435 63.755 62.300 0.032 0.000 1.024 265 V CB -0.835 31.010 31.823 0.036 0.000 0.651 265 V HN 0.666 nan 8.190 nan 0.000 0.449 287 V N 1.345 121.263 119.914 0.008 0.000 2.715 287 V HA 0.864 4.986 4.120 0.002 0.000 0.310 287 V C -0.962 175.116 176.094 -0.027 0.000 1.054 287 V CA -0.968 61.320 62.300 -0.020 0.000 0.928 287 V CB 1.771 33.615 31.823 0.036 0.000 1.007 287 V HN 0.770 nan 8.190 nan 0.000 0.437 288 V N 2.194 122.119 119.914 0.018 0.000 2.610 288 V HA 0.465 4.586 4.120 0.002 0.000 0.288 288 V C -0.476 175.671 176.094 0.089 0.000 1.055 288 V CA -0.563 61.762 62.300 0.042 0.000 0.902 288 V CB 1.212 33.025 31.823 -0.017 0.000 1.030 288 V HN 0.911 nan 8.190 nan 0.000 0.448 289 D N 3.448 123.877 120.400 0.049 0.000 3.070 289 D HA -0.147 4.494 4.640 0.002 0.000 0.210 289 D C 1.337 177.652 176.300 0.025 0.000 1.103 289 D CA 2.526 56.546 54.000 0.034 0.000 0.980 289 D CB -1.324 39.496 40.800 0.033 0.000 1.100 289 D HN 1.534 nan 8.370 nan 0.000 0.423 290 G N -2.117 106.700 108.800 0.030 0.000 2.279 290 G HA2 -0.277 3.684 3.960 0.002 0.000 0.223 290 G HA3 -0.277 3.684 3.960 0.002 0.000 0.223 290 G C 0.394 175.304 174.900 0.018 0.000 1.015 290 G CA 0.076 45.189 45.100 0.021 0.000 0.621 290 G HN 0.732 nan 8.290 nan 0.000 0.506 291 V N 1.454 121.376 119.914 0.013 0.000 2.924 291 V HA 0.475 4.596 4.120 0.002 0.000 0.305 291 V C 0.958 177.051 176.094 -0.003 0.000 1.073 291 V CA -0.216 62.070 62.300 -0.023 0.000 1.098 291 V CB 1.770 33.543 31.823 -0.084 0.000 1.000 291 V HN 0.419 nan 8.190 nan 0.000 0.484 292 V N 3.407 123.292 119.914 -0.049 0.000 2.311 292 V HA 0.294 4.415 4.120 0.002 0.000 0.275 292 V C -0.433 175.581 176.094 -0.134 0.000 1.022 292 V CA -0.675 61.602 62.300 -0.038 0.000 0.830 292 V CB 0.526 32.352 31.823 0.006 0.000 1.012 292 V HN 0.864 nan 8.190 nan 0.000 0.452 293 H N 3.695 122.532 119.070 -0.389 0.000 2.690 293 H HA 0.318 4.875 4.556 0.002 0.000 0.314 293 H C -0.662 174.491 175.328 -0.292 0.000 1.069 293 H CA -0.248 55.541 56.048 -0.431 0.000 1.436 293 H CB 0.277 29.493 29.762 -0.909 0.000 1.462 293 H HN 0.655 nan 8.280 nan 0.000 0.511 294 Y N 2.471 122.646 120.300 -0.209 0.000 2.491 294 Y HA 0.435 4.986 4.550 0.001 0.000 0.334 294 Y C 0.144 175.988 175.900 -0.094 0.000 0.969 294 Y CA -1.178 56.762 58.100 -0.266 0.000 1.241 294 Y CB 0.719 38.948 38.460 -0.384 0.000 1.105 294 Y HN 0.763 nan 8.280 nan 0.000 0.503 295 G N 5.350 113.865 108.800 -0.475 0.000 3.986 295 G HA2 0.493 4.454 3.960 0.002 0.000 0.343 295 G HA3 0.493 4.454 3.960 0.002 0.000 0.343 295 G C -1.746 172.891 174.900 -0.438 0.000 1.413 295 G CA -0.439 44.455 45.100 -0.344 0.000 1.143 295 G HN 0.461 nan 8.290 nan 0.000 0.488 296 V N 2.295 121.806 119.914 -0.671 0.000 2.327 296 V HA 0.464 4.585 4.120 0.002 0.000 0.272 296 V C 1.254 177.233 176.094 -0.190 0.000 1.019 296 V CA -0.243 61.827 62.300 -0.384 0.000 0.814 296 V CB 0.259 31.866 31.823 -0.359 0.000 1.040 296 V HN 0.802 nan 8.190 nan 0.000 0.440 297 A N 4.609 127.356 122.820 -0.122 0.000 2.765 297 A HA -0.307 4.014 4.320 0.002 0.000 0.248 297 A C 1.237 178.804 177.584 -0.028 0.000 1.114 297 A CA 2.481 54.476 52.037 -0.070 0.000 1.090 297 A CB -0.903 18.059 19.000 -0.062 0.000 0.541 297 A HN 0.856 nan 8.150 nan 0.000 0.446 298 N N 0.534 119.227 118.700 -0.013 0.000 2.399 298 N HA 0.199 4.940 4.740 0.002 0.000 0.284 298 N C 0.930 176.474 175.510 0.057 0.000 1.283 298 N CA 0.401 53.459 53.050 0.013 0.000 0.972 298 N CB -0.077 38.417 38.487 0.012 0.000 1.328 298 N HN 0.473 nan 8.380 nan 0.000 0.486 299 M N 3.527 123.173 119.600 0.077 0.000 2.254 299 M HA -0.021 4.460 4.480 0.002 0.000 0.265 299 M C -0.774 175.580 176.300 0.089 0.000 1.066 299 M CA 0.970 56.340 55.300 0.117 0.000 1.123 299 M CB -0.762 31.917 32.600 0.130 0.000 1.388 299 M HN 0.362 nan 8.290 nan 0.000 0.425 300 P HA -0.075 nan 4.420 nan 0.000 0.222 300 P C 1.260 178.602 177.300 0.071 0.000 1.147 300 P CA 1.369 64.509 63.100 0.067 0.000 0.790 300 P CB -0.320 31.416 31.700 0.059 0.000 0.780 301 G N -0.133 108.709 108.800 0.069 0.000 2.559 301 G HA2 -0.134 3.827 3.960 0.002 0.000 0.216 301 G HA3 -0.134 3.827 3.960 0.002 0.000 0.216 301 G C 1.440 176.385 174.900 0.074 0.000 1.126 301 G CA 0.659 45.800 45.100 0.069 0.000 0.778 301 G HN 0.311 nan 8.290 nan 0.000 0.543 302 A N 0.084 122.953 122.820 0.083 0.000 2.123 302 A HA 0.343 4.664 4.320 0.002 0.000 0.214 302 A C 1.416 179.042 177.584 0.070 0.000 1.152 302 A CA 1.294 53.380 52.037 0.082 0.000 0.728 302 A CB 0.043 19.101 19.000 0.096 0.000 0.814 302 A HN 0.853 nan 8.150 nan 0.000 0.464 303 V N -3.618 116.338 119.914 0.071 0.000 2.468 303 V HA 0.295 4.417 4.120 0.002 0.000 0.256 303 V C -1.702 174.440 176.094 0.081 0.000 0.998 303 V CA -1.059 61.282 62.300 0.070 0.000 1.114 303 V CB 0.595 32.457 31.823 0.064 0.000 1.378 303 V HN 0.155 nan 8.190 nan 0.000 0.573 304 P HA -0.274 nan 4.420 nan 0.000 0.216 304 P C 1.629 178.990 177.300 0.101 0.000 1.154 304 P CA 1.765 64.914 63.100 0.081 0.000 0.865 304 P CB 0.436 32.178 31.700 0.070 0.000 0.789 305 R N -0.422 120.152 120.500 0.124 0.000 2.080 305 R HA -0.103 4.239 4.340 0.002 0.000 0.236 305 R C 2.383 178.859 176.300 0.293 0.000 1.137 305 R CA 2.494 58.717 56.100 0.205 0.000 0.943 305 R CB -1.062 29.354 30.300 0.193 0.000 0.846 305 R HN 0.090 nan 8.270 nan 0.000 0.431 306 T N 0.113 114.780 114.554 0.188 0.000 2.720 306 T HA -0.111 4.240 4.350 0.002 0.000 0.268 306 T C 1.919 176.725 174.700 0.177 0.000 1.037 306 T CA 1.742 63.942 62.100 0.167 0.000 1.144 306 T CB -0.165 68.758 68.868 0.091 0.000 0.864 306 T HN 0.281 nan 8.240 nan 0.000 0.444 307 S N 0.687 116.467 115.700 0.134 0.000 2.368 307 S HA -0.094 4.377 4.470 0.002 0.000 0.224 307 S C 2.407 177.060 174.600 0.089 0.000 1.029 307 S CA 1.253 59.516 58.200 0.106 0.000 0.988 307 S CB -0.600 62.653 63.200 0.089 0.000 0.838 307 S HN 0.508 nan 8.310 nan 0.000 0.462 308 T N 1.805 116.398 114.554 0.066 0.000 2.665 308 T HA -0.103 4.248 4.350 0.002 0.000 0.268 308 T C 1.395 176.035 174.700 -0.100 0.000 1.035 308 T CA 1.515 63.585 62.100 -0.050 0.000 1.151 308 T CB -0.504 68.279 68.868 -0.141 0.000 0.862 308 T HN 0.350 nan 8.240 nan 0.000 0.438 309 F N 1.280 121.237 119.950 0.011 0.000 2.134 309 F HA 0.023 4.552 4.527 0.002 0.000 0.299 309 F C 2.616 178.411 175.800 -0.007 0.000 1.097 309 F CA 0.866 58.866 58.000 0.000 0.000 1.264 309 F CB -0.565 38.435 39.000 0.001 0.000 1.001 309 F HN 0.126 nan 8.300 nan 0.000 0.479 310 A N -0.314 122.613 122.820 0.178 0.000 1.969 310 A HA -0.122 4.200 4.320 0.002 0.000 0.218 310 A C 2.031 179.635 177.584 0.034 0.000 1.169 310 A CA 1.465 53.560 52.037 0.098 0.000 0.635 310 A CB -0.865 18.187 19.000 0.086 0.000 0.810 310 A HN 0.370 nan 8.150 nan 0.000 0.445 311 L N 0.247 121.471 121.223 0.001 0.000 2.049 311 L HA -0.069 4.272 4.340 0.002 0.000 0.203 311 L C 2.653 179.423 176.870 -0.166 0.000 1.074 311 L CA 2.963 57.747 54.840 -0.093 0.000 0.749 311 L CB -1.105 40.902 42.059 -0.087 0.000 0.907 311 L HN 0.477 nan 8.230 nan 0.000 0.439 312 T N -2.974 111.499 114.554 -0.134 0.000 2.881 312 T HA -0.121 4.230 4.350 0.002 0.000 0.270 312 T C 1.770 176.436 174.700 -0.057 0.000 1.068 312 T CA 1.291 63.312 62.100 -0.131 0.000 1.131 312 T CB -0.734 68.045 68.868 -0.148 0.000 0.871 312 T HN 0.328 nan 8.240 nan 0.000 0.479 313 N N 1.223 119.921 118.700 -0.003 0.000 2.309 313 N HA -0.032 4.709 4.740 0.002 0.000 0.182 313 N C 2.044 177.566 175.510 0.020 0.000 1.018 313 N CA 0.879 53.950 53.050 0.035 0.000 0.876 313 N CB -0.179 38.351 38.487 0.072 0.000 0.972 313 N HN 0.501 nan 8.380 nan 0.000 0.434 314 Q N -0.638 119.159 119.800 -0.006 0.000 2.259 314 Q HA 0.068 4.409 4.340 0.002 0.000 0.201 314 Q C 1.957 177.999 176.000 0.069 0.000 0.938 314 Q CA 1.151 56.969 55.803 0.026 0.000 0.872 314 Q CB -0.687 28.049 28.738 -0.004 0.000 0.971 314 Q HN 0.552 nan 8.270 nan 0.000 0.494 315 T N -0.901 113.613 114.554 -0.065 0.000 3.023 315 T HA -0.034 4.317 4.350 0.002 0.000 0.266 315 T C 1.881 176.666 174.700 0.142 0.000 1.093 315 T CA 0.398 62.477 62.100 -0.035 0.000 1.129 315 T CB -0.184 68.421 68.868 -0.438 0.000 0.899 315 T HN 0.038 nan 8.240 nan 0.000 0.491 316 L N 2.559 123.821 121.223 0.064 0.000 2.012 316 L HA 0.105 4.447 4.340 0.002 0.000 0.210 316 L C -0.797 176.111 176.870 0.064 0.000 1.073 316 L CA 1.843 56.720 54.840 0.062 0.000 0.748 316 L CB -1.223 40.851 42.059 0.025 0.000 0.891 316 L HN 0.137 nan 8.230 nan 0.000 0.431 317 P HA -0.196 nan 4.420 nan 0.000 0.216 317 P C 1.073 178.301 177.300 -0.120 0.000 1.150 317 P CA 1.695 64.737 63.100 -0.096 0.000 0.843 317 P CB -0.163 31.410 31.700 -0.212 0.000 0.787 318 Y N -1.354 118.992 120.300 0.077 0.000 2.263 318 Y HA -0.110 4.442 4.550 0.002 0.000 0.292 318 Y C 2.361 178.288 175.900 0.045 0.000 1.130 318 Y CA 0.716 58.869 58.100 0.088 0.000 1.179 318 Y CB -1.271 37.339 38.460 0.250 0.000 0.998 318 Y HN -0.252 nan 8.280 nan 0.000 0.532 319 V N -0.600 119.475 119.914 0.268 0.000 2.427 319 V HA -0.262 3.859 4.120 0.002 0.000 0.248 319 V C 2.139 178.225 176.094 -0.013 0.000 1.051 319 V CA 1.279 63.664 62.300 0.143 0.000 1.048 319 V CB -0.642 31.272 31.823 0.151 0.000 0.666 319 V HN 0.273 nan 8.190 nan 0.000 0.456 320 L N -0.399 120.813 121.223 -0.017 0.000 2.083 320 L HA -0.087 4.254 4.340 0.002 0.000 0.209 320 L C 2.408 179.244 176.870 -0.055 0.000 1.083 320 L CA 1.763 56.566 54.840 -0.060 0.000 0.752 320 L CB -0.815 41.229 42.059 -0.026 0.000 0.899 320 L HN 0.193 nan 8.230 nan 0.000 0.433 321 K N -0.674 119.698 120.400 -0.047 0.000 2.103 321 K HA 0.018 4.339 4.320 0.002 0.000 0.204 321 K C 2.151 178.721 176.600 -0.051 0.000 1.052 321 K CA 1.015 57.275 56.287 -0.046 0.000 0.945 321 K CB -0.438 32.027 32.500 -0.059 0.000 0.722 321 K HN 0.278 nan 8.250 nan 0.000 0.443 322 L N 0.383 121.561 121.223 -0.075 0.000 2.093 322 L HA -0.114 4.227 4.340 0.002 0.000 0.208 322 L C 2.376 179.189 176.870 -0.094 0.000 1.085 322 L CA 1.065 55.840 54.840 -0.109 0.000 0.755 322 L CB -0.388 41.557 42.059 -0.189 0.000 0.904 322 L HN 0.071 nan 8.230 nan 0.000 0.435 323 A N -0.612 122.128 122.820 -0.134 0.000 1.929 323 A HA -0.203 4.118 4.320 0.002 0.000 0.216 323 A C 2.275 179.867 177.584 0.013 0.000 1.176 323 A CA 1.450 53.371 52.037 -0.194 0.000 0.628 323 A CB -0.332 18.287 19.000 -0.635 0.000 0.816 323 A HN 0.452 nan 8.150 nan 0.000 0.444 324 E N 0.013 120.245 120.200 0.053 0.000 2.112 324 E HA -0.109 4.242 4.350 0.002 0.000 0.190 324 E C 1.159 177.799 176.600 0.066 0.000 0.979 324 E CA 1.107 57.593 56.400 0.143 0.000 0.814 324 E CB -0.011 29.748 29.700 0.098 0.000 0.762 324 E HN 0.593 nan 8.360 nan 0.000 0.460 325 K N -0.358 120.054 120.400 0.020 0.000 2.402 325 K HA 0.226 4.547 4.320 0.002 0.000 0.204 325 K C 0.751 177.345 176.600 -0.010 0.000 1.056 325 K CA 0.241 56.531 56.287 0.004 0.000 1.069 325 K CB 1.491 33.987 32.500 -0.008 0.000 0.888 325 K HN 0.238 nan 8.250 nan 0.000 0.546 326 G N 2.323 111.112 108.800 -0.018 0.000 2.566 326 G HA2 -0.365 3.596 3.960 0.002 0.000 0.280 326 G HA3 -0.365 3.596 3.960 0.002 0.000 0.280 326 G C 0.659 175.524 174.900 -0.059 0.000 1.225 326 G CA 0.184 45.265 45.100 -0.032 0.000 0.966 326 G HN 0.158 nan 8.290 nan 0.000 0.560 327 L N 1.003 122.189 121.223 -0.061 0.000 2.362 327 L HA 0.029 4.370 4.340 0.002 0.000 0.219 327 L C 2.274 179.102 176.870 -0.070 0.000 1.134 327 L CA 1.180 55.965 54.840 -0.092 0.000 0.807 327 L CB -0.403 41.589 42.059 -0.112 0.000 0.927 327 L HN 0.451 nan 8.230 nan 0.000 0.447 328 D N 0.630 121.004 120.400 -0.043 0.000 2.309 328 D HA -0.126 4.515 4.640 0.002 0.000 0.212 328 D C 2.134 178.415 176.300 -0.031 0.000 0.968 328 D CA 1.156 55.138 54.000 -0.030 0.000 0.882 328 D CB 0.290 41.080 40.800 -0.017 0.000 0.918 328 D HN 0.351 nan 8.370 nan 0.000 0.503 329 A N 0.314 123.109 122.820 -0.042 0.000 1.969 329 A HA -0.124 4.197 4.320 0.002 0.000 0.218 329 A C 2.102 179.670 177.584 -0.027 0.000 1.169 329 A CA 0.815 52.831 52.037 -0.036 0.000 0.635 329 A CB -0.280 18.689 19.000 -0.052 0.000 0.810 329 A HN 0.136 nan 8.150 nan 0.000 0.445 330 L N -0.728 120.466 121.223 -0.048 0.000 2.131 330 L HA 0.027 4.368 4.340 0.002 0.000 0.206 330 L C 2.157 179.016 176.870 -0.019 0.000 1.087 330 L CA 1.071 55.889 54.840 -0.038 0.000 0.767 330 L CB -0.507 41.508 42.059 -0.073 0.000 0.917 330 L HN 0.313 nan 8.230 nan 0.000 0.441 331 L N -0.949 120.260 121.223 -0.024 0.000 2.478 331 L HA -0.076 4.265 4.340 0.002 0.000 0.223 331 L C 1.715 178.583 176.870 -0.004 0.000 1.140 331 L CA 0.704 55.536 54.840 -0.013 0.000 0.842 331 L CB -0.279 41.771 42.059 -0.016 0.000 0.953 331 L HN 0.346 nan 8.230 nan 0.000 0.452 332 E N -1.164 119.034 120.200 -0.003 0.000 2.476 332 E HA 0.029 4.380 4.350 0.002 0.000 0.199 332 E C -0.054 176.552 176.600 0.011 0.000 1.021 332 E CA -0.034 56.366 56.400 0.001 0.000 0.907 332 E CB 0.638 30.335 29.700 -0.005 0.000 0.974 332 E HN 0.139 nan 8.360 nan 0.000 0.489 333 D N -0.198 120.216 120.400 0.023 0.000 2.476 333 D HA 0.241 4.883 4.640 0.002 0.000 0.251 333 D C 0.331 176.663 176.300 0.055 0.000 1.291 333 D CA -0.244 53.785 54.000 0.049 0.000 0.939 333 D CB 1.520 42.372 40.800 0.086 0.000 1.221 333 D HN -0.021 nan 8.370 nan 0.000 0.567 334 A N 3.293 126.141 122.820 0.048 0.000 1.972 334 A HA -0.007 4.314 4.320 0.002 0.000 0.219 334 A C 2.024 179.643 177.584 0.057 0.000 1.169 334 A CA 1.905 53.968 52.037 0.043 0.000 0.635 334 A CB -0.239 18.782 19.000 0.035 0.000 0.810 334 A HN 0.597 nan 8.150 nan 0.000 0.446 335 A N -0.545 122.324 122.820 0.082 0.000 1.873 335 A HA 0.002 4.324 4.320 0.002 0.000 0.215 335 A C 2.097 179.730 177.584 0.081 0.000 1.186 335 A CA 1.670 53.762 52.037 0.092 0.000 0.616 335 A CB -0.561 18.519 19.000 0.134 0.000 0.823 335 A HN 0.682 nan 8.150 nan 0.000 0.442 336 L N -0.520 120.773 121.223 0.116 0.000 2.156 336 L HA 0.020 4.362 4.340 0.002 0.000 0.208 336 L C 2.115 179.001 176.870 0.026 0.000 1.095 336 L CA 1.260 56.139 54.840 0.065 0.000 0.770 336 L CB -0.415 41.739 42.059 0.158 0.000 0.914 336 L HN 0.429 nan 8.230 nan 0.000 0.439 337 L N -0.579 120.664 121.223 0.033 0.000 2.079 337 L HA -0.251 4.090 4.340 0.002 0.000 0.210 337 L C 2.286 179.178 176.870 0.036 0.000 1.081 337 L CA 1.508 56.359 54.840 0.017 0.000 0.752 337 L CB -0.292 41.778 42.059 0.019 0.000 0.896 337 L HN 0.359 nan 8.230 nan 0.000 0.433 338 K N -0.647 119.784 120.400 0.051 0.000 2.442 338 K HA -0.067 4.254 4.320 0.002 0.000 0.198 338 K C 1.716 178.382 176.600 0.110 0.000 1.042 338 K CA 0.817 57.148 56.287 0.074 0.000 0.958 338 K CB -0.194 32.344 32.500 0.065 0.000 0.766 338 K HN 0.421 nan 8.250 nan 0.000 0.474 339 G N 1.110 109.957 108.800 0.080 0.000 2.744 339 G HA2 -0.079 3.882 3.960 0.002 0.000 0.211 339 G HA3 -0.079 3.882 3.960 0.002 0.000 0.211 339 G C 0.313 175.266 174.900 0.089 0.000 1.143 339 G CA -0.224 44.933 45.100 0.094 0.000 0.788 339 G HN 0.078 nan 8.290 nan 0.000 0.534 340 L N 0.997 122.265 121.223 0.075 0.000 2.410 340 L HA 0.392 4.733 4.340 0.002 0.000 0.273 340 L C 0.638 177.586 176.870 0.130 0.000 1.144 340 L CA 0.013 54.891 54.840 0.063 0.000 0.863 340 L CB 1.053 43.127 42.059 0.024 0.000 1.140 340 L HN -0.069 nan 8.230 nan 0.000 0.463 341 N N 0.655 119.422 118.700 0.112 0.000 2.557 341 N HA 0.144 4.886 4.740 0.002 0.000 0.217 341 N C -0.642 174.952 175.510 0.140 0.000 1.062 341 N CA 0.837 53.973 53.050 0.143 0.000 0.863 341 N CB 0.582 39.111 38.487 0.071 0.000 1.390 341 N HN 0.750 nan 8.380 nan 0.000 0.445 342 T N -2.249 112.371 114.554 0.111 0.000 2.912 342 T HA 0.445 4.796 4.350 0.002 0.000 0.299 342 T C -1.413 173.386 174.700 0.166 0.000 1.052 342 T CA -0.668 61.502 62.100 0.116 0.000 0.996 342 T CB 2.155 71.069 68.868 0.077 0.000 1.070 342 T HN 0.164 nan 8.240 nan 0.000 0.465 343 H N 1.588 120.671 119.070 0.022 0.000 3.099 343 H HA 0.254 4.811 4.556 0.002 0.000 0.342 343 H C -0.463 174.867 175.328 0.004 0.000 1.054 343 H CA -0.795 55.259 56.048 0.010 0.000 1.328 343 H CB 1.089 30.855 29.762 0.006 0.000 1.876 343 H HN 0.931 nan 8.280 nan 0.000 0.495 344 K N 3.127 123.365 120.400 -0.272 0.000 3.003 344 K HA -0.264 4.057 4.320 0.002 0.000 0.257 344 K C 0.882 177.404 176.600 -0.130 0.000 0.958 344 K CA 1.028 57.155 56.287 -0.267 0.000 0.707 344 K CB -1.367 30.862 32.500 -0.451 0.000 1.279 344 K HN 1.075 nan 8.250 nan 0.000 0.479 345 G N -0.376 108.388 108.800 -0.059 0.000 2.176 345 G HA2 -0.293 3.668 3.960 0.002 0.000 0.253 345 G HA3 -0.293 3.668 3.960 0.002 0.000 0.253 345 G C -0.152 174.742 174.900 -0.009 0.000 0.979 345 G CA 0.177 45.259 45.100 -0.031 0.000 0.641 345 G HN 0.189 nan 8.290 nan 0.000 0.530 346 R N -0.157 120.342 120.500 -0.003 0.000 2.312 346 R HA 0.540 4.881 4.340 0.002 0.000 0.311 346 R C -0.212 176.128 176.300 0.066 0.000 1.004 346 R CA -1.063 55.049 56.100 0.019 0.000 0.902 346 R CB 1.400 31.701 30.300 0.001 0.000 1.073 346 R HN 0.294 nan 8.270 nan 0.000 0.457 347 L N 3.475 124.751 121.223 0.088 0.000 2.295 347 L HA 0.159 4.501 4.340 0.002 0.000 0.288 347 L C 0.931 177.924 176.870 0.205 0.000 1.079 347 L CA 0.456 55.388 54.840 0.152 0.000 0.830 347 L CB 0.830 42.995 42.059 0.177 0.000 1.200 347 L HN 0.747 nan 8.230 nan 0.000 0.438 348 T N 0.199 114.881 114.554 0.214 0.000 3.206 348 T HA 0.135 4.486 4.350 0.002 0.000 0.253 348 T C 0.418 175.376 174.700 0.429 0.000 1.042 348 T CA -0.060 62.190 62.100 0.250 0.000 0.931 348 T CB -0.670 68.284 68.868 0.144 0.000 1.029 348 T HN 0.573 nan 8.240 nan 0.000 0.564 349 H N 2.214 121.461 119.070 0.295 0.000 2.762 349 H HA 0.296 4.854 4.556 0.002 0.000 0.310 349 H C -2.063 173.219 175.328 -0.077 0.000 1.004 349 H CA -2.156 53.968 56.048 0.127 0.000 1.267 349 H CB 2.666 32.464 29.762 0.061 0.000 1.437 349 H HN -0.030 nan 8.280 nan 0.000 0.498 350 P HA -0.161 nan 4.420 nan 0.000 0.216 350 P C 1.405 178.482 177.300 -0.371 0.000 1.153 350 P CA 1.769 64.293 63.100 -0.961 0.000 0.858 350 P CB 0.058 31.082 31.700 -1.127 0.000 0.789 351 G N 0.178 108.851 108.800 -0.212 0.000 2.421 351 G HA2 -0.209 3.752 3.960 0.002 0.000 0.216 351 G HA3 -0.209 3.752 3.960 0.002 0.000 0.216 351 G C 1.784 176.685 174.900 0.002 0.000 1.171 351 G CA 1.064 46.169 45.100 0.009 0.000 0.775 351 G HN 0.200 nan 8.290 nan 0.000 0.543 352 V N 1.654 121.653 119.914 0.142 0.000 2.295 352 V HA -0.113 4.008 4.120 0.002 0.000 0.246 352 V C 3.348 179.389 176.094 -0.089 0.000 1.049 352 V CA 1.953 64.197 62.300 -0.093 0.000 1.024 352 V CB -1.004 30.841 31.823 0.037 0.000 0.648 352 V HN 0.476 nan 8.190 nan 0.000 0.447 353 A N -0.230 122.618 122.820 0.047 0.000 1.917 353 A HA -0.318 4.003 4.320 0.002 0.000 0.219 353 A C 2.308 179.907 177.584 0.026 0.000 1.182 353 A CA 2.292 54.382 52.037 0.088 0.000 0.633 353 A CB -0.512 18.568 19.000 0.134 0.000 0.819 353 A HN 0.666 nan 8.150 nan 0.000 0.448 354 E N -0.480 119.687 120.200 -0.054 0.000 2.112 354 E HA 0.016 4.367 4.350 0.002 0.000 0.190 354 E C 2.079 178.630 176.600 -0.081 0.000 0.979 354 E CA 0.768 57.134 56.400 -0.057 0.000 0.814 354 E CB -0.227 29.422 29.700 -0.085 0.000 0.762 354 E HN 0.528 nan 8.360 nan 0.000 0.460 355 A N 0.288 122.990 122.820 -0.196 0.000 1.898 355 A HA -0.113 4.208 4.320 0.002 0.000 0.216 355 A C 1.481 178.951 177.584 -0.191 0.000 1.181 355 A CA 1.084 52.940 52.037 -0.301 0.000 0.620 355 A CB -0.442 18.201 19.000 -0.594 0.000 0.819 355 A HN 0.344 nan 8.150 nan 0.000 0.442 356 F N -0.791 119.176 119.950 0.027 0.000 2.695 356 F HA 0.390 4.918 4.527 0.002 0.000 0.303 356 F C 1.604 177.419 175.800 0.026 0.000 1.091 356 F CA -0.392 57.623 58.000 0.025 0.000 1.300 356 F CB -0.544 38.473 39.000 0.028 0.000 1.071 356 F HN 0.297 nan 8.300 nan 0.000 0.578 357 G N 1.976 110.876 108.800 0.166 0.000 2.370 357 G HA2 -0.247 3.714 3.960 0.002 0.000 0.295 357 G HA3 -0.247 3.714 3.960 0.002 0.000 0.295 357 G C -0.556 174.417 174.900 0.122 0.000 1.045 357 G CA -0.041 45.127 45.100 0.114 0.000 1.199 357 G HN 0.313 nan 8.290 nan 0.000 0.513 358 L N -0.234 121.071 121.223 0.136 0.000 2.350 358 L HA 0.556 4.897 4.340 0.002 0.000 0.260 358 L C -2.124 174.821 176.870 0.125 0.000 1.015 358 L CA -2.669 52.246 54.840 0.125 0.000 0.821 358 L CB 2.242 44.391 42.059 0.150 0.000 1.370 358 L HN -0.061 nan 8.230 nan 0.000 0.416 359 P HA -0.058 nan 4.420 nan 0.000 0.258 359 P C -1.418 175.969 177.300 0.146 0.000 1.187 359 P CA 0.244 63.404 63.100 0.100 0.000 0.767 359 P CB -0.110 31.623 31.700 0.056 0.000 0.770 360 Y N 3.685 124.003 120.300 0.031 0.000 2.313 360 Y HA 0.410 4.961 4.550 0.002 0.000 0.332 360 Y C -0.314 175.599 175.900 0.021 0.000 1.071 360 Y CA -0.245 57.872 58.100 0.028 0.000 1.169 360 Y CB 0.791 39.259 38.460 0.013 0.000 1.192 360 Y HN 0.208 nan 8.280 nan 0.000 0.487 361 T N 9.439 123.665 114.554 -0.546 0.000 2.815 361 T HA 0.321 4.673 4.350 0.002 0.000 0.289 361 T C -2.799 171.465 174.700 -0.725 0.000 1.000 361 T CA -1.508 60.264 62.100 -0.547 0.000 0.958 361 T CB 1.308 70.056 68.868 -0.200 0.000 0.944 361 T HN 0.465 nan 8.240 nan 0.000 0.442 362 P HA -0.011 nan 4.420 nan 0.000 0.261 362 P C -1.538 175.673 177.300 -0.147 0.000 1.173 362 P CA -0.970 61.898 63.100 -0.387 0.000 0.760 362 P CB 0.351 31.930 31.700 -0.202 0.000 0.783 363 P HA -0.247 nan 4.420 nan 0.000 0.214 363 P C 1.367 178.665 177.300 -0.004 0.000 1.163 363 P CA 1.739 64.847 63.100 0.013 0.000 0.889 363 P CB 0.096 31.823 31.700 0.046 0.000 0.790 364 E N -0.026 120.171 120.200 -0.006 0.000 2.130 364 E HA -0.244 4.107 4.350 0.002 0.000 0.196 364 E C 2.272 178.868 176.600 -0.008 0.000 0.998 364 E CA 1.271 57.667 56.400 -0.007 0.000 0.806 364 E CB -0.226 29.472 29.700 -0.004 0.000 0.738 364 E HN 0.303 nan 8.360 nan 0.000 0.459 365 E N -0.335 119.851 120.200 -0.023 0.000 2.015 365 E HA -0.186 4.166 4.350 0.002 0.000 0.191 365 E C 2.011 178.611 176.600 0.000 0.000 0.991 365 E CA 0.961 57.346 56.400 -0.025 0.000 0.802 365 E CB -0.211 29.454 29.700 -0.059 0.000 0.759 365 E HN 0.311 nan 8.360 nan 0.000 0.447 366 A N 0.885 123.709 122.820 0.006 0.000 1.986 366 A HA -0.193 4.128 4.320 0.002 0.000 0.220 366 A C 2.098 179.798 177.584 0.194 0.000 1.171 366 A CA 1.177 53.255 52.037 0.069 0.000 0.640 366 A CB -0.590 18.462 19.000 0.086 0.000 0.811 366 A HN 0.336 nan 8.150 nan 0.000 0.451 367 L N -0.670 120.642 121.223 0.149 0.000 2.056 367 L HA -0.025 4.316 4.340 0.002 0.000 0.207 367 L C 1.711 178.650 176.870 0.116 0.000 1.078 367 L CA 1.554 56.467 54.840 0.122 0.000 0.749 367 L CB -0.541 41.500 42.059 -0.030 0.000 0.901 367 L HN 0.300 nan 8.230 nan 0.000 0.433 368 R N -0.421 120.114 120.500 0.059 0.000 4.609 368 R HA 0.433 4.774 4.340 0.002 0.000 0.235 368 R C -0.125 176.194 176.300 0.031 0.000 1.836 368 R CA 0.302 56.425 56.100 0.038 0.000 1.564 368 R CB -0.376 29.934 30.300 0.016 0.000 1.382 368 R HN 0.355 nan 8.270 nan 0.000 0.776 369 G N 0.000 108.827 108.800 0.045 0.000 5.446 369 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 369 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 369 G CA 0.000 45.107 45.100 0.011 0.000 0.502 369 G HN 0.000 nan 8.290 nan 0.000 0.925