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 2zr9_1_A DATA FIRST_RESID 5 DATA SEQUENCE APDREKALEL AMAQIDKNFG KGSVMRLGEE VRQPISVIPT GSISLDVALG DATA SEQUENCE IGGLPRGRVI EIYGPESSGK TTVALHAVAN AQAAGGIAAF IDAEHALDPE DATA SEQUENCE YAKKLGVDTD SLLVSQPDTG EQALEIADML VRSGALDIIV IDSVAALVPR DATA SEQUENCE AEIEGEXXXX HVGLQARLMS QALRKMTGAL NNSGTTAIFI NELRXXXXXX DATA SEQUENCE XXXXXTTTGG KALKFYASVR LDVRRIETLK DGTDAVGNRT RVKVVKNKVS DATA SEQUENCE PPFKQAEFDI LYGQGISREG SLIDMGVEHG FIRKSGSWFT YEGEQLGQGK DATA SEQUENCE ENARKFLLEN TDVANEIEKK IKEKLGI 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.587 177.584 0.005 0.000 1.274 5 A CA 0.000 52.039 52.037 0.004 0.000 0.836 5 A CB 0.000 19.002 19.000 0.004 0.000 0.831 6 P HA 0.436 nan 4.420 nan 0.000 0.264 6 P C -1.348 175.955 177.300 0.006 0.000 1.193 6 P CA 0.813 63.917 63.100 0.006 0.000 0.763 6 P CB 0.537 32.241 31.700 0.006 0.000 0.810 7 D N 1.405 121.810 120.400 0.007 0.000 2.542 7 D HA 0.170 4.811 4.640 0.002 0.000 0.252 7 D C 0.827 177.132 176.300 0.008 0.000 1.222 7 D CA -0.654 53.350 54.000 0.007 0.000 0.895 7 D CB 1.021 41.825 40.800 0.006 0.000 1.207 7 D HN 0.089 nan 8.370 nan 0.000 0.558 8 R N 1.847 122.352 120.500 0.009 0.000 2.082 8 R HA -0.103 4.238 4.340 0.002 0.000 0.234 8 R C 1.297 177.604 176.300 0.011 0.000 1.136 8 R CA 0.988 57.095 56.100 0.010 0.000 0.935 8 R CB -0.030 30.277 30.300 0.010 0.000 0.842 8 R HN 0.489 nan 8.270 nan 0.000 0.430 9 E N 0.851 121.058 120.200 0.011 0.000 2.160 9 E HA -0.211 4.141 4.350 0.002 0.000 0.195 9 E C 1.806 178.412 176.600 0.011 0.000 0.991 9 E CA 1.212 57.619 56.400 0.012 0.000 0.810 9 E CB -0.045 29.662 29.700 0.011 0.000 0.742 9 E HN 0.064 nan 8.360 nan 0.000 0.466 10 K N 0.826 121.232 120.400 0.010 0.000 2.007 10 K HA 0.013 4.335 4.320 0.002 0.000 0.206 10 K C 1.919 178.525 176.600 0.010 0.000 1.047 10 K CA 1.471 57.764 56.287 0.009 0.000 0.937 10 K CB -0.554 31.950 32.500 0.008 0.000 0.718 10 K HN 0.038 nan 8.250 nan 0.000 0.438 11 A N 0.618 123.444 122.820 0.010 0.000 1.933 11 A HA -0.116 4.206 4.320 0.002 0.000 0.218 11 A C 2.100 179.692 177.584 0.014 0.000 1.175 11 A CA 1.559 53.603 52.037 0.011 0.000 0.628 11 A CB -0.715 18.292 19.000 0.011 0.000 0.814 11 A HN 0.346 nan 8.150 nan 0.000 0.444 12 L N 0.203 121.435 121.223 0.016 0.000 2.017 12 L HA -0.159 4.182 4.340 0.002 0.000 0.208 12 L C 2.310 179.192 176.870 0.020 0.000 1.073 12 L CA 2.305 57.156 54.840 0.019 0.000 0.745 12 L CB -0.683 41.388 42.059 0.019 0.000 0.894 12 L HN 0.424 nan 8.230 nan 0.000 0.432 13 E N -0.416 119.794 120.200 0.017 0.000 2.110 13 E HA -0.268 4.084 4.350 0.002 0.000 0.193 13 E C 2.317 178.926 176.600 0.014 0.000 0.988 13 E CA 1.484 57.894 56.400 0.016 0.000 0.804 13 E CB -0.623 29.084 29.700 0.013 0.000 0.745 13 E HN 0.555 nan 8.360 nan 0.000 0.458 14 L N 0.435 121.665 121.223 0.012 0.000 2.093 14 L HA -0.115 4.226 4.340 0.002 0.000 0.208 14 L C 2.308 179.185 176.870 0.012 0.000 1.085 14 L CA 1.229 56.075 54.840 0.009 0.000 0.755 14 L CB -0.189 41.874 42.059 0.007 0.000 0.904 14 L HN 0.058 nan 8.230 nan 0.000 0.435 15 A N -0.300 122.532 122.820 0.018 0.000 1.872 15 A HA -0.199 4.122 4.320 0.002 0.000 0.214 15 A C 2.201 179.806 177.584 0.034 0.000 1.187 15 A CA 1.582 53.635 52.037 0.027 0.000 0.614 15 A CB -0.451 18.567 19.000 0.031 0.000 0.826 15 A HN 0.433 nan 8.150 nan 0.000 0.442 16 M N -0.325 119.295 119.600 0.034 0.000 2.080 16 M HA -0.183 4.299 4.480 0.002 0.000 0.260 16 M C 2.550 178.870 176.300 0.033 0.000 1.068 16 M CA 1.533 56.857 55.300 0.040 0.000 1.109 16 M CB -0.477 32.143 32.600 0.033 0.000 1.342 16 M HN 0.490 nan 8.290 nan 0.000 0.405 17 A N -0.232 122.599 122.820 0.019 0.000 1.883 17 A HA -0.268 4.054 4.320 0.002 0.000 0.217 17 A C 1.992 179.575 177.584 -0.003 0.000 1.186 17 A CA 2.125 54.168 52.037 0.009 0.000 0.624 17 A CB -0.816 18.186 19.000 0.003 0.000 0.822 17 A HN 0.479 nan 8.150 nan 0.000 0.444 18 Q N -0.016 119.780 119.800 -0.006 0.000 2.124 18 Q HA -0.073 4.269 4.340 0.002 0.000 0.202 18 Q C 1.753 177.723 176.000 -0.049 0.000 0.977 18 Q CA 1.759 57.543 55.803 -0.032 0.000 0.850 18 Q CB -0.480 28.245 28.738 -0.022 0.000 0.901 18 Q HN 0.706 nan 8.270 nan 0.000 0.429 19 I N 0.307 120.892 120.570 0.024 0.000 2.127 19 I HA -0.286 3.885 4.170 0.002 0.000 0.241 19 I C 1.620 177.796 176.117 0.099 0.000 1.075 19 I CA 1.615 62.986 61.300 0.119 0.000 1.334 19 I CB -0.307 37.798 38.000 0.175 0.000 1.040 19 I HN 0.203 nan 8.210 nan 0.000 0.405 20 D N 0.567 121.005 120.400 0.064 0.000 2.144 20 D HA -0.213 4.428 4.640 0.002 0.000 0.199 20 D C 2.122 178.417 176.300 -0.008 0.000 0.984 20 D CA 1.137 55.169 54.000 0.053 0.000 0.834 20 D CB -0.096 40.726 40.800 0.037 0.000 0.955 20 D HN 0.199 nan 8.370 nan 0.000 0.465 21 K N 0.148 120.513 120.400 -0.058 0.000 2.097 21 K HA -0.061 4.260 4.320 0.002 0.000 0.205 21 K C 1.485 177.969 176.600 -0.192 0.000 1.050 21 K CA 0.900 57.130 56.287 -0.094 0.000 0.938 21 K CB 0.187 32.638 32.500 -0.083 0.000 0.718 21 K HN 0.018 nan 8.250 nan 0.000 0.442 22 N N -0.441 118.032 118.700 -0.378 0.000 2.354 22 N HA -0.058 4.683 4.740 0.002 0.000 0.179 22 N C 0.565 175.568 175.510 -0.844 0.000 1.021 22 N CA 0.971 53.583 53.050 -0.731 0.000 0.887 22 N CB 0.214 37.983 38.487 -1.196 0.000 0.974 22 N HN 0.188 nan 8.380 nan 0.000 0.437 23 F N -0.627 119.325 119.950 0.004 0.000 2.798 23 F HA 0.423 4.952 4.527 0.003 0.000 0.328 23 F C 1.028 176.833 175.800 0.008 0.000 1.098 23 F CA -0.280 57.723 58.000 0.004 0.000 1.172 23 F CB 0.493 39.495 39.000 0.003 0.000 1.072 23 F HN -0.136 nan 8.300 nan 0.000 0.555 24 G N 0.856 109.721 108.800 0.109 0.000 2.770 24 G HA2 0.335 4.297 3.960 0.002 0.000 0.686 24 G HA3 0.335 4.297 3.960 0.002 0.000 0.686 24 G C -0.394 174.551 174.900 0.075 0.000 1.180 24 G CA -0.788 44.360 45.100 0.080 0.000 0.767 24 G HN 0.333 nan 8.290 nan 0.000 0.646 25 K N -0.062 120.366 120.400 0.047 0.000 2.511 25 K HA 0.665 4.986 4.320 0.002 0.000 0.280 25 K C 2.054 178.678 176.600 0.041 0.000 1.008 25 K CA 1.515 57.825 56.287 0.038 0.000 1.050 25 K CB 0.431 32.947 32.500 0.026 0.000 0.889 25 K HN 2.793 nan 8.250 nan 0.000 0.484 26 G N 0.804 109.627 108.800 0.038 0.000 2.175 26 G HA2 -0.242 3.720 3.960 0.002 0.000 0.244 26 G HA3 -0.242 3.720 3.960 0.002 0.000 0.244 26 G C 1.433 176.355 174.900 0.037 0.000 0.982 26 G CA 0.775 45.892 45.100 0.028 0.000 0.641 26 G HN 1.031 nan 8.290 nan 0.000 0.527 27 S N -1.353 114.388 115.700 0.067 0.000 2.447 27 S HA 0.314 4.786 4.470 0.002 0.000 0.233 27 S C 0.766 175.402 174.600 0.060 0.000 1.006 27 S CA 1.254 59.503 58.200 0.082 0.000 0.957 27 S CB 0.446 63.750 63.200 0.172 0.000 0.773 27 S HN 1.405 nan 8.310 nan 0.000 0.507 28 V N 1.321 121.268 119.914 0.056 0.000 2.817 28 V HA 0.622 4.743 4.120 0.002 0.000 0.303 28 V C -1.823 174.292 176.094 0.035 0.000 1.151 28 V CA -0.726 61.601 62.300 0.046 0.000 0.929 28 V CB 1.853 33.711 31.823 0.058 0.000 1.030 28 V HN 0.270 nan 8.190 nan 0.000 0.427 29 M N 5.528 125.145 119.600 0.028 0.000 2.622 29 M HA 0.629 5.111 4.480 0.002 0.000 0.276 29 M C -0.916 175.402 176.300 0.030 0.000 1.265 29 M CA -0.746 54.568 55.300 0.022 0.000 0.850 29 M CB 2.946 35.550 32.600 0.006 0.000 1.720 29 M HN 0.449 nan 8.290 nan 0.000 0.465 30 R N 0.829 121.346 120.500 0.029 0.000 2.349 30 R HA 0.439 4.780 4.340 0.002 0.000 0.299 30 R C 0.727 177.050 176.300 0.038 0.000 1.027 30 R CA -0.391 55.731 56.100 0.036 0.000 0.958 30 R CB 1.052 31.371 30.300 0.031 0.000 1.047 30 R HN 0.685 nan 8.270 nan 0.000 0.468 31 L N 1.375 122.632 121.223 0.057 0.000 2.265 31 L HA -0.095 4.247 4.340 0.002 0.000 0.215 31 L C 1.761 178.661 176.870 0.050 0.000 1.117 31 L CA 1.377 56.257 54.840 0.066 0.000 0.782 31 L CB -0.152 41.976 42.059 0.115 0.000 0.914 31 L HN 0.864 nan 8.230 nan 0.000 0.441 32 G N -1.036 107.790 108.800 0.042 0.000 3.337 32 G HA2 0.003 3.965 3.960 0.002 0.000 0.246 32 G HA3 0.003 3.965 3.960 0.002 0.000 0.246 32 G C 0.224 175.141 174.900 0.028 0.000 1.131 32 G CA -0.304 44.817 45.100 0.035 0.000 0.773 32 G HN 0.112 nan 8.290 nan 0.000 0.544 33 E N 1.625 121.840 120.200 0.025 0.000 2.376 33 E HA 0.113 4.465 4.350 0.002 0.000 0.266 33 E C 0.044 176.655 176.600 0.020 0.000 1.009 33 E CA -0.091 56.321 56.400 0.021 0.000 0.902 33 E CB 0.402 30.113 29.700 0.018 0.000 0.972 33 E HN 0.100 nan 8.360 nan 0.000 0.439 34 E N 3.982 124.193 120.200 0.020 0.000 1.861 34 E HA 0.106 4.457 4.350 0.002 0.000 0.263 34 E C -0.478 176.132 176.600 0.017 0.000 1.137 34 E CA -0.357 56.055 56.400 0.020 0.000 0.944 34 E CB 0.488 30.201 29.700 0.021 0.000 1.092 34 E HN 0.288 nan 8.360 nan 0.000 0.420 35 V N 2.521 122.444 119.914 0.015 0.000 2.644 35 V HA -0.034 4.087 4.120 0.002 0.000 0.305 35 V C 1.382 177.484 176.094 0.012 0.000 1.053 35 V CA 1.188 63.495 62.300 0.012 0.000 1.186 35 V CB 0.277 32.104 31.823 0.008 0.000 0.895 35 V HN 0.692 nan 8.190 nan 0.000 0.490 36 R N 4.045 124.551 120.500 0.011 0.000 2.834 36 R HA 0.352 4.693 4.340 0.002 0.000 0.362 36 R C 0.073 176.378 176.300 0.009 0.000 1.147 36 R CA -0.444 55.663 56.100 0.011 0.000 1.125 36 R CB 0.269 30.576 30.300 0.011 0.000 1.361 36 R HN 0.715 nan 8.270 nan 0.000 0.598 37 Q N 0.719 120.524 119.800 0.009 0.000 2.706 37 Q HA 0.228 4.570 4.340 0.002 0.000 0.250 37 Q C -2.324 173.680 176.000 0.007 0.000 1.120 37 Q CA -2.054 53.754 55.803 0.008 0.000 0.972 37 Q CB 1.556 30.299 28.738 0.008 0.000 1.173 37 Q HN 0.257 nan 8.270 nan 0.000 0.522 38 P HA 0.001 nan 4.420 nan 0.000 0.238 38 P C 0.418 177.720 177.300 0.004 0.000 1.649 38 P CA 0.325 63.427 63.100 0.004 0.000 0.960 38 P CB -0.719 30.983 31.700 0.004 0.000 1.911 39 I N -0.631 119.942 120.570 0.005 0.000 3.060 39 I HA 0.121 4.293 4.170 0.002 0.000 0.285 39 I C 1.140 177.258 176.117 0.003 0.000 1.190 39 I CA -0.268 61.035 61.300 0.005 0.000 1.363 39 I CB -0.115 37.889 38.000 0.008 0.000 1.396 39 I HN 0.085 nan 8.210 nan 0.000 0.607 40 S N 2.054 117.756 115.700 0.003 0.000 2.565 40 S HA 0.620 5.091 4.470 0.002 0.000 0.276 40 S C 0.050 174.650 174.600 -0.000 0.000 1.326 40 S CA 0.225 58.425 58.200 0.000 0.000 1.045 40 S CB 0.789 63.990 63.200 0.001 0.000 0.918 40 S HN 1.823 nan 8.310 nan 0.000 0.505 41 V N 0.292 120.203 119.914 -0.004 0.000 3.181 41 V HA 0.668 4.789 4.120 0.002 0.000 0.308 41 V C -1.084 175.004 176.094 -0.009 0.000 1.214 41 V CA -1.100 61.197 62.300 -0.005 0.000 1.053 41 V CB 1.731 33.549 31.823 -0.008 0.000 1.069 41 V HN 0.762 nan 8.190 nan 0.000 0.441 42 I N 2.031 122.595 120.570 -0.010 0.000 2.405 42 I HA 0.434 4.605 4.170 0.002 0.000 0.280 42 I C -2.521 173.583 176.117 -0.021 0.000 1.027 42 I CA -1.949 59.343 61.300 -0.013 0.000 1.161 42 I CB 1.815 39.811 38.000 -0.007 0.000 1.300 42 I HN 0.451 nan 8.210 nan 0.000 0.463 43 P HA -0.111 nan 4.420 nan 0.000 0.261 43 P C 0.960 178.226 177.300 -0.057 0.000 1.165 43 P CA 0.566 63.637 63.100 -0.049 0.000 0.759 43 P CB 0.636 32.302 31.700 -0.057 0.000 0.772 44 T N 2.405 116.912 114.554 -0.079 0.000 3.072 44 T HA 0.074 4.425 4.350 0.002 0.000 0.266 44 T C 1.459 176.057 174.700 -0.171 0.000 1.127 44 T CA 1.484 63.527 62.100 -0.096 0.000 1.107 44 T CB -0.919 67.888 68.868 -0.101 0.000 0.910 44 T HN 0.686 nan 8.240 nan 0.000 0.513 45 G N 0.243 108.902 108.800 -0.235 0.000 2.213 45 G HA2 -0.203 3.759 3.960 0.002 0.000 0.236 45 G HA3 -0.203 3.759 3.960 0.002 0.000 0.236 45 G C 0.309 174.875 174.900 -0.557 0.000 0.991 45 G CA 0.440 45.264 45.100 -0.459 0.000 0.629 45 G HN 0.944 nan 8.290 nan 0.000 0.517 46 S N 0.096 115.528 115.700 -0.447 0.000 2.596 46 S HA 0.658 5.129 4.470 0.002 0.000 0.318 46 S C 1.646 176.112 174.600 -0.223 0.000 1.097 46 S CA -0.235 57.701 58.200 -0.441 0.000 1.080 46 S CB 0.653 63.434 63.200 -0.698 0.000 0.991 46 S HN 0.369 nan 8.310 nan 0.000 0.471 47 I N 3.913 124.379 120.570 -0.174 0.000 2.208 47 I HA -0.184 3.988 4.170 0.002 0.000 0.245 47 I C 2.660 178.736 176.117 -0.068 0.000 1.097 47 I CA 1.628 62.858 61.300 -0.116 0.000 1.363 47 I CB -0.606 37.322 38.000 -0.120 0.000 1.051 47 I HN 0.778 nan 8.210 nan 0.000 0.413 48 S N 1.324 117.006 115.700 -0.030 0.000 2.383 48 S HA -0.168 4.303 4.470 0.002 0.000 0.227 48 S C 1.979 176.606 174.600 0.044 0.000 1.026 48 S CA 0.864 59.080 58.200 0.027 0.000 0.981 48 S CB -0.784 62.465 63.200 0.082 0.000 0.818 48 S HN 0.368 nan 8.310 nan 0.000 0.472 49 L N 2.635 123.882 121.223 0.040 0.000 2.056 49 L HA -0.027 4.315 4.340 0.002 0.000 0.207 49 L C 1.732 178.604 176.870 0.004 0.000 1.078 49 L CA 1.955 56.823 54.840 0.046 0.000 0.749 49 L CB -1.009 41.070 42.059 0.033 0.000 0.901 49 L HN 0.139 nan 8.230 nan 0.000 0.433 50 D N -0.713 119.668 120.400 -0.032 0.000 2.149 50 D HA -0.169 4.473 4.640 0.002 0.000 0.198 50 D C 2.277 178.570 176.300 -0.011 0.000 0.990 50 D CA 1.690 55.671 54.000 -0.031 0.000 0.839 50 D CB -0.108 40.661 40.800 -0.052 0.000 0.948 50 D HN 0.320 nan 8.370 nan 0.000 0.460 51 V N 1.643 121.555 119.914 -0.003 0.000 2.307 51 V HA -0.199 3.922 4.120 0.002 0.000 0.245 51 V C 2.627 178.738 176.094 0.029 0.000 1.045 51 V CA 1.640 63.949 62.300 0.016 0.000 1.024 51 V CB -0.783 31.056 31.823 0.027 0.000 0.651 51 V HN 0.162 nan 8.190 nan 0.000 0.449 52 A N -0.287 122.554 122.820 0.035 0.000 1.978 52 A HA -0.180 4.141 4.320 0.002 0.000 0.220 52 A C 2.158 179.755 177.584 0.021 0.000 1.170 52 A CA 1.778 53.839 52.037 0.040 0.000 0.636 52 A CB -0.569 18.462 19.000 0.052 0.000 0.810 52 A HN 0.531 nan 8.150 nan 0.000 0.448 53 L N -1.576 119.654 121.223 0.012 0.000 2.478 53 L HA 0.084 4.426 4.340 0.002 0.000 0.223 53 L C 2.055 178.924 176.870 -0.002 0.000 1.140 53 L CA 0.626 55.466 54.840 0.000 0.000 0.842 53 L CB -0.295 41.763 42.059 -0.002 0.000 0.953 53 L HN 0.608 nan 8.230 nan 0.000 0.452 54 G N 1.124 109.927 108.800 0.006 0.000 2.302 54 G HA2 -0.359 3.602 3.960 0.002 0.000 0.263 54 G HA3 -0.359 3.602 3.960 0.002 0.000 0.263 54 G C 0.904 175.806 174.900 0.005 0.000 0.995 54 G CA 0.792 45.897 45.100 0.007 0.000 0.622 54 G HN 0.562 nan 8.290 nan 0.000 0.538 55 I N -3.611 116.959 120.570 -0.000 0.000 4.081 55 I HA 0.612 4.783 4.170 0.002 0.000 0.333 55 I C 1.524 177.637 176.117 -0.006 0.000 1.413 55 I CA 0.537 61.837 61.300 -0.001 0.000 1.110 55 I CB 0.600 38.600 38.000 -0.001 0.000 1.082 55 I HN 1.152 nan 8.210 nan 0.000 0.402 56 G N 0.867 109.661 108.800 -0.010 0.000 2.194 56 G HA2 0.019 3.980 3.960 0.002 0.000 0.236 56 G HA3 0.019 3.980 3.960 0.002 0.000 0.236 56 G C 0.411 175.296 174.900 -0.026 0.000 0.987 56 G CA -0.241 44.848 45.100 -0.019 0.000 0.635 56 G HN 1.273 nan 8.290 nan 0.000 0.520 57 G N -1.265 107.523 108.800 -0.020 0.000 2.344 57 G HA2 0.489 4.450 3.960 0.002 0.000 0.282 57 G HA3 0.489 4.450 3.960 0.002 0.000 0.282 57 G C -0.883 174.011 174.900 -0.011 0.000 1.281 57 G CA -0.452 44.635 45.100 -0.023 0.000 0.877 57 G HN 0.870 nan 8.290 nan 0.000 0.494 58 L N 2.643 123.861 121.223 -0.008 0.000 2.367 58 L HA 0.353 4.694 4.340 0.002 0.000 0.275 58 L C -1.656 175.216 176.870 0.005 0.000 1.129 58 L CA -1.473 53.368 54.840 0.003 0.000 0.839 58 L CB 1.117 43.180 42.059 0.006 0.000 1.133 58 L HN 0.329 nan 8.230 nan 0.000 0.453 59 P HA 0.106 nan 4.420 nan 0.000 0.271 59 P C -0.736 176.573 177.300 0.015 0.000 1.216 59 P CA -0.459 62.648 63.100 0.012 0.000 0.776 59 P CB 0.783 32.493 31.700 0.017 0.000 0.881 60 R N 1.498 122.005 120.500 0.012 0.000 2.539 60 R HA 0.300 4.641 4.340 0.002 0.000 0.275 60 R C 1.522 177.833 176.300 0.018 0.000 1.077 60 R CA 0.698 56.804 56.100 0.011 0.000 1.097 60 R CB -0.544 29.760 30.300 0.007 0.000 1.018 60 R HN 0.900 nan 8.270 nan 0.000 0.483 61 G N 1.773 110.584 108.800 0.019 0.000 2.155 61 G HA2 -0.270 3.691 3.960 0.002 0.000 0.257 61 G HA3 -0.270 3.691 3.960 0.002 0.000 0.257 61 G C 0.102 175.026 174.900 0.041 0.000 0.983 61 G CA 0.334 45.450 45.100 0.026 0.000 0.676 61 G HN 0.416 nan 8.290 nan 0.000 0.528 62 R N -0.980 119.548 120.500 0.047 0.000 2.892 62 R HA 0.662 5.004 4.340 0.002 0.000 0.265 62 R C -0.132 176.223 176.300 0.091 0.000 1.025 62 R CA -0.865 55.276 56.100 0.069 0.000 0.982 62 R CB 1.404 31.742 30.300 0.062 0.000 1.185 62 R HN 0.132 nan 8.270 nan 0.000 0.484 63 V N 2.839 122.832 119.914 0.132 0.000 2.461 63 V HA 0.259 4.380 4.120 0.002 0.000 0.275 63 V C 0.071 176.272 176.094 0.178 0.000 1.047 63 V CA -0.293 62.127 62.300 0.200 0.000 0.955 63 V CB 0.953 32.919 31.823 0.238 0.000 0.988 63 V HN 0.424 nan 8.190 nan 0.000 0.471 64 I N 4.289 124.976 120.570 0.195 0.000 2.474 64 I HA 0.458 4.629 4.170 0.002 0.000 0.294 64 I C -0.067 176.181 176.117 0.218 0.000 1.005 64 I CA -0.352 61.039 61.300 0.152 0.000 1.113 64 I CB 1.909 39.962 38.000 0.088 0.000 1.289 64 I HN 0.702 nan 8.210 nan 0.000 0.436 65 E N 6.528 126.837 120.200 0.182 0.000 2.176 65 E HA 0.618 4.970 4.350 0.002 0.000 0.267 65 E C -1.493 175.204 176.600 0.161 0.000 0.893 65 E CA -0.484 56.044 56.400 0.215 0.000 0.761 65 E CB 1.298 31.124 29.700 0.210 0.000 1.133 65 E HN 0.539 nan 8.360 nan 0.000 0.409 66 I N 6.365 127.028 120.570 0.155 0.000 2.437 66 I HA 0.262 4.433 4.170 0.002 0.000 0.279 66 I C -0.897 175.294 176.117 0.124 0.000 1.028 66 I CA -0.931 60.414 61.300 0.075 0.000 1.142 66 I CB 0.276 38.317 38.000 0.068 0.000 1.266 66 I HN 0.517 nan 8.210 nan 0.000 0.461 67 Y N 4.489 124.826 120.300 0.062 0.000 2.602 67 Y HA 1.002 5.555 4.550 0.005 0.000 0.330 67 Y C 0.203 176.129 175.900 0.045 0.000 1.114 67 Y CA -1.138 56.991 58.100 0.049 0.000 1.182 67 Y CB 1.642 40.122 38.460 0.034 0.000 1.305 67 Y HN 0.607 nan 8.280 nan 0.000 0.502 68 G N 0.160 109.153 108.800 0.320 0.000 2.361 68 G HA2 0.322 4.283 3.960 0.002 0.000 0.305 68 G HA3 0.322 4.283 3.960 0.002 0.000 0.305 68 G C -3.518 171.464 174.900 0.136 0.000 1.367 68 G CA -1.280 43.935 45.100 0.192 0.000 0.951 68 G HN 0.557 nan 8.290 nan 0.000 0.615 69 P HA 0.304 nan 4.420 nan 0.000 0.274 69 P C 0.085 177.420 177.300 0.059 0.000 1.260 69 P CA -0.282 62.858 63.100 0.066 0.000 0.793 69 P CB 0.392 32.121 31.700 0.049 0.000 1.048 70 E N -0.594 119.635 120.200 0.048 0.000 2.392 70 E HA 0.213 4.565 4.350 0.002 0.000 0.259 70 E C -0.486 176.138 176.600 0.040 0.000 1.108 70 E CA -0.479 55.948 56.400 0.045 0.000 0.916 70 E CB -0.188 29.533 29.700 0.035 0.000 0.989 70 E HN 0.312 nan 8.360 nan 0.000 0.432 71 S N 0.862 116.587 115.700 0.042 0.000 3.635 71 S HA -0.174 4.297 4.470 0.002 0.000 0.328 71 S C 0.562 175.187 174.600 0.042 0.000 1.135 71 S CA 0.845 59.069 58.200 0.040 0.000 0.942 71 S CB -1.857 61.363 63.200 0.033 0.000 0.930 71 S HN 0.575 nan 8.310 nan 0.000 0.512 72 S N -0.496 115.233 115.700 0.048 0.000 2.503 72 S HA 0.445 4.917 4.470 0.002 0.000 0.215 72 S C 1.651 176.286 174.600 0.058 0.000 1.003 72 S CA 0.488 58.709 58.200 0.036 0.000 0.910 72 S CB 0.768 63.988 63.200 0.033 0.000 0.790 72 S HN 1.691 nan 8.310 nan 0.000 0.514 73 G N 1.774 110.632 108.800 0.098 0.000 2.148 73 G HA2 -0.212 3.749 3.960 0.002 0.000 0.203 73 G HA3 -0.212 3.749 3.960 0.002 0.000 0.203 73 G C 0.717 175.728 174.900 0.185 0.000 0.993 73 G CA 0.284 45.483 45.100 0.165 0.000 0.661 73 G HN 0.394 nan 8.290 nan 0.000 0.518 74 K N 0.077 120.559 120.400 0.136 0.000 1.991 74 K HA -0.121 4.201 4.320 0.002 0.000 0.212 74 K C 2.881 179.566 176.600 0.142 0.000 1.049 74 K CA 2.189 58.553 56.287 0.127 0.000 0.932 74 K CB -0.448 32.114 32.500 0.103 0.000 0.717 74 K HN 0.580 nan 8.250 nan 0.000 0.441 75 T N -1.249 113.394 114.554 0.150 0.000 2.915 75 T HA -0.080 4.272 4.350 0.002 0.000 0.269 75 T C 2.011 176.818 174.700 0.178 0.000 1.071 75 T CA 1.562 63.764 62.100 0.171 0.000 1.132 75 T CB -0.485 68.496 68.868 0.188 0.000 0.878 75 T HN 0.042 nan 8.240 nan 0.000 0.479 76 T N 1.915 116.597 114.554 0.212 0.000 2.708 76 T HA -0.060 4.291 4.350 0.002 0.000 0.266 76 T C 2.086 176.890 174.700 0.173 0.000 1.037 76 T CA 1.395 63.628 62.100 0.222 0.000 1.146 76 T CB -0.596 68.455 68.868 0.306 0.000 0.865 76 T HN 0.281 nan 8.240 nan 0.000 0.435 77 V N 1.728 121.752 119.914 0.182 0.000 2.295 77 V HA -0.177 3.945 4.120 0.002 0.000 0.246 77 V C 2.895 179.051 176.094 0.102 0.000 1.049 77 V CA 1.711 64.090 62.300 0.131 0.000 1.024 77 V CB -1.269 30.616 31.823 0.105 0.000 0.648 77 V HN 0.529 nan 8.190 nan 0.000 0.447 78 A N -0.169 122.712 122.820 0.102 0.000 1.908 78 A HA -0.195 4.126 4.320 0.002 0.000 0.218 78 A C 2.225 179.854 177.584 0.076 0.000 1.181 78 A CA 1.994 54.086 52.037 0.090 0.000 0.627 78 A CB -0.577 18.495 19.000 0.120 0.000 0.818 78 A HN 0.514 nan 8.150 nan 0.000 0.445 79 L N -1.953 119.298 121.223 0.047 0.000 2.056 79 L HA -0.191 4.150 4.340 0.002 0.000 0.207 79 L C 2.550 179.353 176.870 -0.112 0.000 1.078 79 L CA 1.721 56.528 54.840 -0.056 0.000 0.749 79 L CB -0.778 41.190 42.059 -0.151 0.000 0.901 79 L HN 0.504 nan 8.230 nan 0.000 0.433 80 H N -0.521 118.508 119.070 -0.067 0.000 2.387 80 H HA -0.098 4.459 4.556 0.002 0.000 0.299 80 H C 2.300 177.586 175.328 -0.069 0.000 1.090 80 H CA 1.226 57.220 56.048 -0.091 0.000 1.332 80 H CB 0.064 29.755 29.762 -0.118 0.000 1.386 80 H HN 0.357 nan 8.280 nan 0.000 0.516 81 A N 0.198 123.062 122.820 0.074 0.000 1.902 81 A HA -0.141 4.180 4.320 0.002 0.000 0.217 81 A C 2.547 180.140 177.584 0.015 0.000 1.181 81 A CA 1.578 53.633 52.037 0.031 0.000 0.623 81 A CB -0.802 18.212 19.000 0.024 0.000 0.818 81 A HN 0.241 nan 8.150 nan 0.000 0.443 82 V N -0.113 119.809 119.914 0.014 0.000 2.261 82 V HA -0.259 3.862 4.120 0.002 0.000 0.246 82 V C 3.092 179.178 176.094 -0.015 0.000 1.047 82 V CA 1.994 64.297 62.300 0.006 0.000 1.015 82 V CB -1.258 30.576 31.823 0.018 0.000 0.642 82 V HN 0.624 nan 8.190 nan 0.000 0.446 83 A N 0.370 123.170 122.820 -0.034 0.000 1.917 83 A HA -0.277 4.045 4.320 0.002 0.000 0.219 83 A C 2.046 179.617 177.584 -0.021 0.000 1.182 83 A CA 2.293 54.304 52.037 -0.043 0.000 0.633 83 A CB -0.716 18.243 19.000 -0.068 0.000 0.819 83 A HN 0.612 nan 8.150 nan 0.000 0.448 84 N N 0.177 118.873 118.700 -0.006 0.000 2.188 84 N HA -0.055 4.686 4.740 0.002 0.000 0.184 84 N C 1.874 177.376 175.510 -0.014 0.000 1.018 84 N CA 1.477 54.521 53.050 -0.010 0.000 0.858 84 N CB -0.580 37.901 38.487 -0.010 0.000 0.989 84 N HN 0.478 nan 8.380 nan 0.000 0.426 85 A N 1.205 124.019 122.820 -0.010 0.000 1.930 85 A HA -0.148 4.174 4.320 0.002 0.000 0.217 85 A C 2.143 179.719 177.584 -0.012 0.000 1.175 85 A CA 1.177 53.208 52.037 -0.010 0.000 0.627 85 A CB -0.499 18.497 19.000 -0.007 0.000 0.815 85 A HN 0.322 nan 8.150 nan 0.000 0.443 86 Q N -0.702 119.089 119.800 -0.015 0.000 2.119 86 Q HA -0.078 4.264 4.340 0.002 0.000 0.201 86 Q C 2.387 178.375 176.000 -0.019 0.000 0.972 86 Q CA 1.218 57.010 55.803 -0.018 0.000 0.847 86 Q CB -0.369 28.355 28.738 -0.023 0.000 0.903 86 Q HN 0.684 nan 8.270 nan 0.000 0.433 87 A N 1.091 123.898 122.820 -0.021 0.000 1.972 87 A HA -0.054 4.268 4.320 0.002 0.000 0.219 87 A C 2.034 179.607 177.584 -0.019 0.000 1.169 87 A CA 1.445 53.469 52.037 -0.021 0.000 0.635 87 A CB -0.425 18.561 19.000 -0.023 0.000 0.810 87 A HN 0.345 nan 8.150 nan 0.000 0.446 88 A N -1.417 121.393 122.820 -0.017 0.000 2.327 88 A HA 0.438 4.759 4.320 0.002 0.000 0.228 88 A C 1.593 179.169 177.584 -0.013 0.000 1.275 88 A CA 0.954 52.982 52.037 -0.015 0.000 0.875 88 A CB -1.265 17.726 19.000 -0.014 0.000 0.925 88 A HN 1.858 nan 8.150 nan 0.000 0.493 89 G N -1.546 107.246 108.800 -0.013 0.000 2.143 89 G HA2 -0.077 3.884 3.960 0.002 0.000 0.248 89 G HA3 -0.077 3.884 3.960 0.002 0.000 0.248 89 G C 0.658 175.552 174.900 -0.010 0.000 0.991 89 G CA 0.337 45.430 45.100 -0.012 0.000 0.689 89 G HN 1.390 nan 8.290 nan 0.000 0.522 90 G N -0.863 107.931 108.800 -0.010 0.000 2.476 90 G HA2 0.638 4.600 3.960 0.002 0.000 0.286 90 G HA3 0.638 4.600 3.960 0.002 0.000 0.286 90 G C 0.074 174.970 174.900 -0.008 0.000 1.177 90 G CA -0.825 44.270 45.100 -0.008 0.000 0.870 90 G HN 0.591 nan 8.290 nan 0.000 0.528 91 I N 0.687 121.254 120.570 -0.006 0.000 2.437 91 I HA 0.536 4.707 4.170 0.002 0.000 0.298 91 I C 0.465 176.582 176.117 -0.000 0.000 0.984 91 I CA -0.665 60.633 61.300 -0.004 0.000 1.214 91 I CB 1.937 39.935 38.000 -0.003 0.000 1.365 91 I HN 0.521 nan 8.210 nan 0.000 0.469 92 A N 4.671 127.494 122.820 0.005 0.000 2.365 92 A HA 0.927 5.248 4.320 0.002 0.000 0.318 92 A C -0.763 176.841 177.584 0.033 0.000 1.091 92 A CA -0.527 51.520 52.037 0.017 0.000 0.763 92 A CB 1.575 20.588 19.000 0.022 0.000 1.248 92 A HN 0.802 nan 8.150 nan 0.000 0.442 93 A N 0.772 123.616 122.820 0.041 0.000 2.401 93 A HA 0.814 5.135 4.320 0.002 0.000 0.310 93 A C -1.437 176.214 177.584 0.113 0.000 1.075 93 A CA -0.396 51.676 52.037 0.059 0.000 0.746 93 A CB 0.979 19.987 19.000 0.014 0.000 1.277 93 A HN 1.380 nan 8.150 nan 0.000 0.425 94 F N 3.222 123.151 119.950 -0.035 0.000 2.577 94 F HA 0.475 5.003 4.527 0.002 0.000 0.344 94 F C -0.849 174.937 175.800 -0.022 0.000 1.145 94 F CA -0.808 57.172 58.000 -0.033 0.000 0.996 94 F CB 1.101 40.090 39.000 -0.019 0.000 1.248 94 F HN 0.370 nan 8.300 nan 0.000 0.447 95 I N 4.366 124.773 120.570 -0.272 0.000 2.308 95 I HA 0.122 4.293 4.170 0.002 0.000 0.293 95 I C -0.227 175.760 176.117 -0.217 0.000 1.078 95 I CA -0.120 61.085 61.300 -0.158 0.000 1.292 95 I CB 0.327 38.230 38.000 -0.162 0.000 1.423 95 I HN 0.490 nan 8.210 nan 0.000 0.493 96 D N 5.582 126.018 120.400 0.060 0.000 2.373 96 D HA 0.534 5.175 4.640 0.002 0.000 0.227 96 D C 0.458 176.849 176.300 0.153 0.000 1.091 96 D CA -0.336 53.772 54.000 0.180 0.000 0.840 96 D CB 1.522 42.608 40.800 0.476 0.000 1.060 96 D HN 0.585 nan 8.370 nan 0.000 0.502 97 A N 3.908 126.743 122.820 0.024 0.000 2.431 97 A HA 0.149 4.471 4.320 0.002 0.000 0.239 97 A C 1.388 178.781 177.584 -0.318 0.000 1.230 97 A CA -0.138 51.859 52.037 -0.066 0.000 0.928 97 A CB 0.231 19.207 19.000 -0.041 0.000 1.006 97 A HN 0.482 nan 8.150 nan 0.000 0.520 98 E N -0.509 119.546 120.200 -0.242 0.000 2.244 98 E HA 0.052 4.403 4.350 0.002 0.000 0.196 98 E C -0.372 176.046 176.600 -0.303 0.000 0.939 98 E CA 0.463 56.708 56.400 -0.259 0.000 0.884 98 E CB -0.037 29.646 29.700 -0.029 0.000 0.850 98 E HN 0.608 nan 8.360 nan 0.000 0.481 99 H N -1.222 117.906 119.070 0.097 0.000 2.880 99 H HA -0.143 4.415 4.556 0.004 0.000 0.304 99 H C 0.620 175.982 175.328 0.057 0.000 1.259 99 H CA 0.738 56.829 56.048 0.071 0.000 1.153 99 H CB -2.309 27.481 29.762 0.047 0.000 1.395 99 H HN 0.267 nan 8.280 nan 0.000 0.420 100 A N -0.353 122.560 122.820 0.155 0.000 2.127 100 A HA 0.251 4.572 4.320 0.002 0.000 0.204 100 A C 1.158 178.784 177.584 0.070 0.000 1.243 100 A CA 0.113 52.208 52.037 0.097 0.000 0.887 100 A CB 0.593 19.642 19.000 0.081 0.000 0.933 100 A HN 0.179 nan 8.150 nan 0.000 0.479 101 L N 1.636 122.899 121.223 0.067 0.000 2.678 101 L HA 0.042 4.384 4.340 0.002 0.000 0.285 101 L C -0.455 176.393 176.870 -0.036 0.000 1.233 101 L CA 0.589 55.403 54.840 -0.043 0.000 0.920 101 L CB 0.025 41.916 42.059 -0.280 0.000 1.176 101 L HN 0.263 nan 8.230 nan 0.000 0.495 102 D N 7.514 127.910 120.400 -0.006 0.000 2.479 102 D HA 0.278 4.919 4.640 0.002 0.000 0.247 102 D C -1.748 174.561 176.300 0.016 0.000 1.119 102 D CA -2.037 51.975 54.000 0.020 0.000 0.922 102 D CB 1.212 42.043 40.800 0.052 0.000 1.014 102 D HN 0.416 nan 8.370 nan 0.000 0.510 103 P HA -0.158 nan 4.420 nan 0.000 0.218 103 P C 0.959 178.235 177.300 -0.040 0.000 1.146 103 P CA 0.769 63.825 63.100 -0.072 0.000 0.813 103 P CB 0.705 32.355 31.700 -0.084 0.000 0.778 104 E N -0.861 119.339 120.200 0.000 0.000 2.106 104 E HA -0.169 4.183 4.350 0.002 0.000 0.192 104 E C 2.021 178.647 176.600 0.042 0.000 0.984 104 E CA 0.888 57.294 56.400 0.011 0.000 0.806 104 E CB -0.953 28.761 29.700 0.022 0.000 0.750 104 E HN 0.372 nan 8.360 nan 0.000 0.458 105 Y N 1.170 121.436 120.300 -0.057 0.000 2.263 105 Y HA -0.057 4.495 4.550 0.003 0.000 0.292 105 Y C 2.124 177.973 175.900 -0.085 0.000 1.130 105 Y CA 1.182 59.248 58.100 -0.056 0.000 1.179 105 Y CB -0.396 38.038 38.460 -0.044 0.000 0.998 105 Y HN -0.017 nan 8.280 nan 0.000 0.532 106 A N 0.576 123.290 122.820 -0.177 0.000 1.902 106 A HA -0.192 4.129 4.320 0.002 0.000 0.217 106 A C 2.208 179.637 177.584 -0.260 0.000 1.181 106 A CA 1.930 53.795 52.037 -0.287 0.000 0.623 106 A CB -0.539 18.348 19.000 -0.189 0.000 0.818 106 A HN 0.511 nan 8.150 nan 0.000 0.443 107 K N -0.399 119.902 120.400 -0.166 0.000 2.147 107 K HA -0.121 4.201 4.320 0.002 0.000 0.205 107 K C 2.086 178.599 176.600 -0.145 0.000 1.049 107 K CA 1.471 57.680 56.287 -0.129 0.000 0.936 107 K CB -0.106 32.345 32.500 -0.081 0.000 0.722 107 K HN 0.460 nan 8.250 nan 0.000 0.446 108 K N 1.032 121.329 120.400 -0.172 0.000 2.211 108 K HA -0.040 4.281 4.320 0.002 0.000 0.203 108 K C 1.207 177.674 176.600 -0.221 0.000 1.050 108 K CA 0.771 56.964 56.287 -0.157 0.000 0.945 108 K CB 0.173 32.608 32.500 -0.108 0.000 0.732 108 K HN 0.104 nan 8.250 nan 0.000 0.451 109 L N -0.219 120.785 121.223 -0.366 0.000 2.653 109 L HA 0.202 4.543 4.340 0.002 0.000 0.232 109 L C 0.878 177.594 176.870 -0.257 0.000 1.169 109 L CA 0.354 54.946 54.840 -0.414 0.000 0.951 109 L CB 0.210 41.792 42.059 -0.794 0.000 1.181 109 L HN 0.446 nan 8.230 nan 0.000 0.460 110 G N 0.103 108.799 108.800 -0.175 0.000 2.157 110 G HA2 -0.249 3.712 3.960 0.002 0.000 0.248 110 G HA3 -0.249 3.712 3.960 0.002 0.000 0.248 110 G C 0.252 175.088 174.900 -0.106 0.000 0.979 110 G CA -0.012 45.022 45.100 -0.111 0.000 0.650 110 G HN 0.132 nan 8.290 nan 0.000 0.529 111 V N 1.234 121.064 119.914 -0.140 0.000 2.614 111 V HA 0.380 4.502 4.120 0.002 0.000 0.291 111 V C 0.619 176.659 176.094 -0.090 0.000 1.049 111 V CA 0.207 62.439 62.300 -0.114 0.000 1.038 111 V CB 1.677 33.415 31.823 -0.142 0.000 0.980 111 V HN 0.360 nan 8.190 nan 0.000 0.481 112 D N 3.512 123.872 120.400 -0.067 0.000 2.483 112 D HA 0.101 4.742 4.640 0.002 0.000 0.220 112 D C 1.474 177.740 176.300 -0.056 0.000 1.173 112 D CA 0.237 54.205 54.000 -0.055 0.000 0.964 112 D CB 0.983 41.759 40.800 -0.041 0.000 1.046 112 D HN 0.736 nan 8.370 nan 0.000 0.517 113 T N 0.199 114.714 114.554 -0.066 0.000 2.746 113 T HA -0.196 4.156 4.350 0.002 0.000 0.267 113 T C 1.300 175.969 174.700 -0.051 0.000 1.039 113 T CA 0.876 62.934 62.100 -0.070 0.000 1.142 113 T CB -0.094 68.726 68.868 -0.079 0.000 0.866 113 T HN 0.166 nan 8.240 nan 0.000 0.444 114 D N 1.664 122.039 120.400 -0.042 0.000 2.190 114 D HA -0.041 4.600 4.640 0.002 0.000 0.200 114 D C 2.026 178.311 176.300 -0.026 0.000 0.992 114 D CA 1.250 55.231 54.000 -0.032 0.000 0.854 114 D CB -0.331 40.453 40.800 -0.028 0.000 0.936 114 D HN 0.474 nan 8.370 nan 0.000 0.462 115 S N -0.238 115.446 115.700 -0.026 0.000 2.556 115 S HA 0.088 4.559 4.470 0.002 0.000 0.216 115 S C 0.586 175.177 174.600 -0.015 0.000 0.970 115 S CA -0.514 57.675 58.200 -0.019 0.000 0.912 115 S CB 0.446 63.634 63.200 -0.019 0.000 0.790 115 S HN 0.106 nan 8.310 nan 0.000 0.504 116 L N 2.975 124.185 121.223 -0.021 0.000 2.313 116 L HA 0.356 4.698 4.340 0.002 0.000 0.282 116 L C -0.794 176.079 176.870 0.006 0.000 1.092 116 L CA -0.327 54.507 54.840 -0.011 0.000 0.831 116 L CB 0.095 42.130 42.059 -0.040 0.000 1.159 116 L HN 0.007 nan 8.230 nan 0.000 0.442 117 L N 6.332 127.572 121.223 0.028 0.000 2.319 117 L HA 0.418 4.760 4.340 0.002 0.000 0.280 117 L C -0.256 176.661 176.870 0.078 0.000 1.099 117 L CA 0.325 55.188 54.840 0.038 0.000 0.828 117 L CB 1.274 43.352 42.059 0.032 0.000 1.150 117 L HN 0.352 nan 8.230 nan 0.000 0.442 118 V N 2.055 122.011 119.914 0.070 0.000 2.656 118 V HA 0.711 4.833 4.120 0.002 0.000 0.307 118 V C -0.273 175.878 176.094 0.095 0.000 1.051 118 V CA -0.596 61.775 62.300 0.119 0.000 0.893 118 V CB 1.998 33.867 31.823 0.077 0.000 0.999 118 V HN 0.747 nan 8.190 nan 0.000 0.426 119 S N 3.593 119.365 115.700 0.120 0.000 2.614 119 S HA 0.508 4.979 4.470 0.002 0.000 0.288 119 S C -0.887 173.776 174.600 0.105 0.000 1.137 119 S CA -0.611 57.637 58.200 0.081 0.000 0.992 119 S CB 1.658 64.889 63.200 0.051 0.000 1.026 119 S HN 0.759 nan 8.310 nan 0.000 0.486 120 Q N 4.114 123.968 119.800 0.090 0.000 2.721 120 Q HA 0.318 4.660 4.340 0.002 0.000 0.257 120 Q C -2.399 173.662 176.000 0.101 0.000 1.070 120 Q CA -1.791 54.088 55.803 0.126 0.000 0.910 120 Q CB 0.822 29.602 28.738 0.070 0.000 1.163 120 Q HN 0.504 nan 8.270 nan 0.000 0.501 121 P HA -0.085 nan 4.420 nan 0.000 0.269 121 P C 0.013 177.356 177.300 0.070 0.000 1.211 121 P CA 0.087 63.225 63.100 0.063 0.000 0.781 121 P CB 0.832 32.560 31.700 0.047 0.000 0.877 122 D N -1.162 119.267 120.400 0.049 0.000 2.301 122 D HA 0.012 4.654 4.640 0.002 0.000 0.206 122 D C 0.798 177.122 176.300 0.040 0.000 0.979 122 D CA 1.127 55.154 54.000 0.046 0.000 0.874 122 D CB 0.165 40.984 40.800 0.032 0.000 0.968 122 D HN 0.538 nan 8.370 nan 0.000 0.510 123 T N -4.511 110.063 114.554 0.033 0.000 2.816 123 T HA 0.497 4.848 4.350 0.002 0.000 0.299 123 T C 1.218 175.932 174.700 0.022 0.000 1.230 123 T CA -0.371 61.744 62.100 0.025 0.000 1.007 123 T CB 1.548 70.427 68.868 0.019 0.000 1.289 123 T HN -0.120 nan 8.240 nan 0.000 0.508 124 G N 0.202 109.012 108.800 0.017 0.000 2.421 124 G HA2 -0.103 3.859 3.960 0.002 0.000 0.216 124 G HA3 -0.103 3.859 3.960 0.002 0.000 0.216 124 G C 1.032 175.942 174.900 0.017 0.000 1.171 124 G CA 1.021 46.131 45.100 0.017 0.000 0.775 124 G HN 0.816 nan 8.290 nan 0.000 0.543 125 E N 0.042 120.249 120.200 0.012 0.000 2.049 125 E HA -0.187 4.164 4.350 0.002 0.000 0.198 125 E C 2.442 179.049 176.600 0.012 0.000 1.007 125 E CA 1.524 57.930 56.400 0.009 0.000 0.809 125 E CB -0.302 29.401 29.700 0.006 0.000 0.749 125 E HN 0.621 nan 8.360 nan 0.000 0.450 126 Q N -0.060 119.749 119.800 0.015 0.000 2.084 126 Q HA -0.191 4.151 4.340 0.002 0.000 0.202 126 Q C 2.148 178.158 176.000 0.017 0.000 0.978 126 Q CA 1.550 57.362 55.803 0.016 0.000 0.844 126 Q CB -0.201 28.548 28.738 0.018 0.000 0.898 126 Q HN 0.308 nan 8.270 nan 0.000 0.426 127 A N 0.755 123.587 122.820 0.020 0.000 1.908 127 A HA -0.188 4.134 4.320 0.002 0.000 0.218 127 A C 2.015 179.609 177.584 0.017 0.000 1.181 127 A CA 1.479 53.526 52.037 0.018 0.000 0.627 127 A CB -0.703 18.309 19.000 0.021 0.000 0.818 127 A HN 0.462 nan 8.150 nan 0.000 0.445 128 L N -1.495 119.744 121.223 0.027 0.000 2.179 128 L HA -0.079 4.262 4.340 0.002 0.000 0.208 128 L C 2.497 179.378 176.870 0.019 0.000 1.096 128 L CA 1.160 56.022 54.840 0.037 0.000 0.779 128 L CB -0.388 41.697 42.059 0.044 0.000 0.922 128 L HN 0.439 nan 8.230 nan 0.000 0.443 129 E N 0.439 120.647 120.200 0.012 0.000 2.107 129 E HA -0.153 4.198 4.350 0.002 0.000 0.191 129 E C 2.299 178.902 176.600 0.005 0.000 0.982 129 E CA 0.859 57.263 56.400 0.007 0.000 0.809 129 E CB 0.100 29.804 29.700 0.007 0.000 0.756 129 E HN 0.433 nan 8.360 nan 0.000 0.459 130 I N 0.491 121.065 120.570 0.006 0.000 2.315 130 I HA -0.226 3.945 4.170 0.002 0.000 0.248 130 I C 2.385 178.500 176.117 -0.004 0.000 1.117 130 I CA 0.790 62.092 61.300 0.003 0.000 1.404 130 I CB -0.191 37.813 38.000 0.006 0.000 1.071 130 I HN 0.121 nan 8.210 nan 0.000 0.419 131 A N 0.315 123.129 122.820 -0.010 0.000 1.930 131 A HA -0.273 4.048 4.320 0.002 0.000 0.217 131 A C 1.965 179.541 177.584 -0.015 0.000 1.175 131 A CA 2.126 54.148 52.037 -0.025 0.000 0.627 131 A CB -0.662 18.312 19.000 -0.042 0.000 0.815 131 A HN 0.437 nan 8.150 nan 0.000 0.443 132 D N -0.748 119.651 120.400 -0.002 0.000 2.117 132 D HA -0.154 4.487 4.640 0.002 0.000 0.197 132 D C 2.014 178.313 176.300 -0.002 0.000 0.987 132 D CA 1.683 55.684 54.000 0.000 0.000 0.829 132 D CB -0.164 40.638 40.800 0.002 0.000 0.961 132 D HN 0.453 nan 8.370 nan 0.000 0.460 133 M N -0.417 119.182 119.600 -0.001 0.000 2.086 133 M HA -0.111 4.371 4.480 0.002 0.000 0.261 133 M C 2.242 178.541 176.300 -0.002 0.000 1.067 133 M CA 1.088 56.388 55.300 -0.001 0.000 1.116 133 M CB -0.232 32.369 32.600 0.001 0.000 1.348 133 M HN 0.132 nan 8.290 nan 0.000 0.407 134 L N -0.756 120.464 121.223 -0.005 0.000 2.046 134 L HA -0.182 4.159 4.340 0.002 0.000 0.208 134 L C 2.457 179.322 176.870 -0.008 0.000 1.077 134 L CA 0.840 55.676 54.840 -0.006 0.000 0.747 134 L CB -0.684 41.370 42.059 -0.009 0.000 0.896 134 L HN 0.119 nan 8.230 nan 0.000 0.432 135 V N 0.738 120.646 119.914 -0.011 0.000 2.233 135 V HA -0.290 3.831 4.120 0.002 0.000 0.247 135 V C 2.325 178.417 176.094 -0.003 0.000 1.050 135 V CA 2.237 64.532 62.300 -0.009 0.000 1.010 135 V CB -0.735 31.083 31.823 -0.009 0.000 0.637 135 V HN 0.606 nan 8.190 nan 0.000 0.444 136 R N 1.158 121.657 120.500 -0.001 0.000 2.343 136 R HA -0.011 4.331 4.340 0.002 0.000 0.202 136 R C 1.714 178.014 176.300 0.001 0.000 1.023 136 R CA 1.001 57.102 56.100 0.001 0.000 1.084 136 R CB -0.619 29.682 30.300 0.002 0.000 0.956 136 R HN 0.609 nan 8.270 nan 0.000 0.478 137 S N -0.524 115.176 115.700 -0.000 0.000 2.503 137 S HA 0.149 4.620 4.470 0.002 0.000 0.217 137 S C 1.577 176.177 174.600 0.000 0.000 0.999 137 S CA 0.162 58.362 58.200 0.000 0.000 0.914 137 S CB 0.223 63.422 63.200 -0.001 0.000 0.782 137 S HN 0.578 nan 8.310 nan 0.000 0.520 138 G N 0.953 109.753 108.800 -0.000 0.000 2.168 138 G HA2 -0.263 3.698 3.960 0.002 0.000 0.263 138 G HA3 -0.263 3.698 3.960 0.002 0.000 0.263 138 G C 0.840 175.739 174.900 -0.001 0.000 0.977 138 G CA 0.196 45.296 45.100 0.000 0.000 0.659 138 G HN 1.323 nan 8.290 nan 0.000 0.533 139 A N -0.778 122.041 122.820 -0.002 0.000 2.218 139 A HA 0.672 4.994 4.320 0.002 0.000 0.209 139 A C 1.107 178.689 177.584 -0.003 0.000 1.168 139 A CA 0.596 52.631 52.037 -0.002 0.000 0.804 139 A CB 0.137 19.136 19.000 -0.002 0.000 0.834 139 A HN 0.622 nan 8.150 nan 0.000 0.482 140 L N -0.680 120.540 121.223 -0.005 0.000 2.322 140 L HA 0.387 4.729 4.340 0.002 0.000 0.279 140 L C 0.197 177.063 176.870 -0.007 0.000 1.036 140 L CA -0.643 54.194 54.840 -0.006 0.000 0.807 140 L CB 1.479 43.532 42.059 -0.010 0.000 1.226 140 L HN 0.047 nan 8.230 nan 0.000 0.433 141 D N 1.169 121.565 120.400 -0.007 0.000 2.301 141 D HA 0.312 4.953 4.640 0.002 0.000 0.206 141 D C -0.182 176.112 176.300 -0.010 0.000 0.979 141 D CA 0.784 54.780 54.000 -0.007 0.000 0.874 141 D CB 0.958 41.755 40.800 -0.006 0.000 0.968 141 D HN 0.324 nan 8.370 nan 0.000 0.510 142 I N -0.172 120.390 120.570 -0.013 0.000 2.828 142 I HA 0.354 4.525 4.170 0.002 0.000 0.295 142 I C -2.118 173.979 176.117 -0.032 0.000 1.459 142 I CA -0.885 60.402 61.300 -0.022 0.000 1.015 142 I CB 2.189 40.182 38.000 -0.013 0.000 1.345 142 I HN -0.275 nan 8.210 nan 0.000 0.449 143 I N 7.105 127.632 120.570 -0.071 0.000 2.607 143 I HA 0.556 4.728 4.170 0.002 0.000 0.290 143 I C -1.712 174.283 176.117 -0.203 0.000 1.129 143 I CA -0.520 60.713 61.300 -0.111 0.000 1.042 143 I CB 1.912 39.837 38.000 -0.125 0.000 1.242 143 I HN 0.303 nan 8.210 nan 0.000 0.421 144 V N 8.036 127.812 119.914 -0.230 0.000 2.459 144 V HA 0.465 4.586 4.120 0.002 0.000 0.295 144 V C -0.340 175.400 176.094 -0.589 0.000 1.029 144 V CA -0.512 61.571 62.300 -0.362 0.000 0.874 144 V CB 1.651 33.333 31.823 -0.236 0.000 0.985 144 V HN 0.452 nan 8.190 nan 0.000 0.438 145 I N 4.002 124.229 120.570 -0.573 0.000 2.321 145 I HA 0.368 4.539 4.170 0.002 0.000 0.291 145 I C 0.019 175.905 176.117 -0.386 0.000 0.998 145 I CA -0.075 60.932 61.300 -0.487 0.000 1.227 145 I CB 1.270 38.995 38.000 -0.458 0.000 1.368 145 I HN 0.496 nan 8.210 nan 0.000 0.466 146 D N 4.625 124.768 120.400 -0.429 0.000 2.249 146 D HA 0.179 4.820 4.640 0.002 0.000 0.246 146 D C 0.171 176.421 176.300 -0.084 0.000 1.114 146 D CA 0.309 54.169 54.000 -0.233 0.000 0.854 146 D CB 0.946 41.650 40.800 -0.161 0.000 1.132 146 D HN 0.518 nan 8.370 nan 0.000 0.461 147 S N 3.040 118.733 115.700 -0.011 0.000 3.430 147 S HA -0.166 4.305 4.470 0.002 0.000 0.442 147 S C 1.423 176.049 174.600 0.043 0.000 0.845 147 S CA 0.234 58.450 58.200 0.025 0.000 1.357 147 S CB -1.082 62.120 63.200 0.004 0.000 0.925 147 S HN 0.403 nan 8.310 nan 0.000 0.642 148 V N 3.566 123.532 119.914 0.088 0.000 2.353 148 V HA -0.406 3.715 4.120 0.002 0.000 0.260 148 V C 2.766 178.878 176.094 0.030 0.000 1.091 148 V CA 3.033 65.379 62.300 0.078 0.000 1.088 148 V CB -1.481 30.376 31.823 0.057 0.000 0.672 148 V HN 1.101 nan 8.190 nan 0.000 0.455 149 A N -0.535 122.298 122.820 0.021 0.000 1.930 149 A HA 0.032 4.353 4.320 0.002 0.000 0.217 149 A C 2.280 179.864 177.584 -0.001 0.000 1.175 149 A CA 1.677 53.718 52.037 0.006 0.000 0.627 149 A CB -0.576 18.427 19.000 0.005 0.000 0.815 149 A HN 0.674 nan 8.150 nan 0.000 0.443 150 A N -0.559 122.258 122.820 -0.004 0.000 2.239 150 A HA 0.288 4.609 4.320 0.002 0.000 0.209 150 A C 1.142 178.722 177.584 -0.007 0.000 1.171 150 A CA 0.177 52.203 52.037 -0.019 0.000 0.768 150 A CB -0.518 18.455 19.000 -0.046 0.000 0.790 150 A HN 0.421 nan 8.150 nan 0.000 0.478 151 L N 1.886 123.113 121.223 0.006 0.000 2.821 151 L HA 0.117 4.459 4.340 0.002 0.000 0.239 151 L C 0.389 177.262 176.870 0.005 0.000 1.391 151 L CA -0.606 54.241 54.840 0.013 0.000 1.231 151 L CB -0.626 41.449 42.059 0.028 0.000 1.598 151 L HN 0.317 nan 8.230 nan 0.000 0.428 152 V N -1.208 118.707 119.914 0.002 0.000 2.637 152 V HA 0.343 4.465 4.120 0.002 0.000 0.296 152 V C -2.167 173.928 176.094 0.002 0.000 1.046 152 V CA -1.889 60.411 62.300 0.000 0.000 1.066 152 V CB 0.236 32.059 31.823 0.000 0.000 0.968 152 V HN 0.187 nan 8.190 nan 0.000 0.483 153 P HA 0.111 nan 4.420 nan 0.000 0.267 153 P C 0.710 178.012 177.300 0.003 0.000 1.200 153 P CA -0.024 63.075 63.100 -0.003 0.000 0.772 153 P CB 0.436 32.129 31.700 -0.011 0.000 0.855 154 R N 3.350 123.853 120.500 0.005 0.000 2.083 154 R HA -0.226 4.116 4.340 0.002 0.000 0.237 154 R C 1.880 178.186 176.300 0.009 0.000 1.137 154 R CA 2.171 58.276 56.100 0.009 0.000 0.951 154 R CB -0.994 29.311 30.300 0.009 0.000 0.851 154 R HN 0.535 nan 8.270 nan 0.000 0.434 155 A N 0.906 123.730 122.820 0.006 0.000 1.948 155 A HA -0.260 4.062 4.320 0.002 0.000 0.220 155 A C 2.046 179.637 177.584 0.011 0.000 1.177 155 A CA 1.922 53.964 52.037 0.009 0.000 0.636 155 A CB -0.623 18.381 19.000 0.006 0.000 0.815 155 A HN 0.667 nan 8.150 nan 0.000 0.449 156 E N -0.445 119.759 120.200 0.006 0.000 2.107 156 E HA -0.084 4.267 4.350 0.002 0.000 0.191 156 E C 1.791 178.398 176.600 0.011 0.000 0.982 156 E CA 0.812 57.216 56.400 0.008 0.000 0.809 156 E CB -0.169 29.532 29.700 0.002 0.000 0.756 156 E HN 0.672 nan 8.360 nan 0.000 0.459 157 I N 1.057 121.634 120.570 0.011 0.000 2.700 157 I HA -0.179 3.992 4.170 0.002 0.000 0.261 157 I C 0.834 176.960 176.117 0.016 0.000 1.219 157 I CA 1.078 62.387 61.300 0.015 0.000 1.463 157 I CB -0.049 37.961 38.000 0.017 0.000 1.092 157 I HN 0.070 nan 8.210 nan 0.000 0.452 158 E N 0.613 120.822 120.200 0.015 0.000 2.815 158 E HA 0.252 4.604 4.350 0.002 0.000 0.211 158 E C 0.678 177.288 176.600 0.016 0.000 1.004 158 E CA -0.047 56.362 56.400 0.015 0.000 1.173 158 E CB 0.603 30.312 29.700 0.015 0.000 1.163 158 E HN 0.364 nan 8.360 nan 0.000 0.449 159 G N 1.900 110.710 108.800 0.016 0.000 2.323 159 G HA2 -0.302 3.659 3.960 0.002 0.000 0.292 159 G HA3 -0.302 3.659 3.960 0.002 0.000 0.292 159 G C 0.041 174.955 174.900 0.022 0.000 1.040 159 G CA 0.510 45.621 45.100 0.018 0.000 0.942 159 G HN 0.275 nan 8.290 nan 0.000 0.506 166 V N 1.463 120.921 119.914 -0.760 0.000 3.698 166 V HA 0.554 4.675 4.120 0.002 0.000 0.280 166 V C 1.615 177.592 176.094 -0.195 0.000 0.995 166 V CA 0.560 62.568 62.300 -0.488 0.000 1.000 166 V CB 1.078 32.610 31.823 -0.486 0.000 1.248 166 V HN 0.640 nan 8.190 nan 0.000 0.429 167 G N 0.422 109.139 108.800 -0.139 0.000 3.518 167 G HA2 0.078 4.040 3.960 0.002 0.000 0.273 167 G HA3 0.078 4.040 3.960 0.002 0.000 0.273 167 G C 0.849 175.711 174.900 -0.063 0.000 1.199 167 G CA 0.152 45.207 45.100 -0.075 0.000 0.899 167 G HN 0.565 nan 8.290 nan 0.000 0.533 168 L N 0.574 121.750 121.223 -0.079 0.000 2.064 168 L HA -0.238 4.104 4.340 0.002 0.000 0.216 168 L C 2.742 179.591 176.870 -0.036 0.000 1.077 168 L CA 2.447 57.252 54.840 -0.058 0.000 0.766 168 L CB -0.425 41.596 42.059 -0.064 0.000 0.890 168 L HN 0.458 nan 8.230 nan 0.000 0.435 169 Q N -1.400 118.381 119.800 -0.032 0.000 2.135 169 Q HA -0.225 4.117 4.340 0.002 0.000 0.204 169 Q C 2.085 178.072 176.000 -0.023 0.000 0.981 169 Q CA 1.823 57.611 55.803 -0.024 0.000 0.856 169 Q CB -0.146 28.579 28.738 -0.021 0.000 0.902 169 Q HN 0.670 nan 8.270 nan 0.000 0.425 170 A N 0.811 123.618 122.820 -0.022 0.000 1.897 170 A HA -0.146 4.176 4.320 0.002 0.000 0.215 170 A C 1.982 179.561 177.584 -0.007 0.000 1.181 170 A CA 1.222 53.251 52.037 -0.014 0.000 0.620 170 A CB -0.363 18.633 19.000 -0.008 0.000 0.821 170 A HN 0.359 nan 8.150 nan 0.000 0.443 171 R N -0.981 119.513 120.500 -0.011 0.000 2.120 171 R HA -0.082 4.259 4.340 0.002 0.000 0.234 171 R C 2.017 178.311 176.300 -0.011 0.000 1.123 171 R CA 1.210 57.306 56.100 -0.005 0.000 0.975 171 R CB -0.586 29.707 30.300 -0.012 0.000 0.866 171 R HN 0.466 nan 8.270 nan 0.000 0.446 172 L N 0.708 121.920 121.223 -0.018 0.000 2.012 172 L HA -0.179 4.163 4.340 0.002 0.000 0.210 172 L C 2.322 179.172 176.870 -0.033 0.000 1.073 172 L CA 1.782 56.609 54.840 -0.021 0.000 0.748 172 L CB -0.350 41.698 42.059 -0.018 0.000 0.891 172 L HN 0.098 nan 8.230 nan 0.000 0.431 173 M N -1.305 118.270 119.600 -0.042 0.000 2.132 173 M HA -0.135 4.346 4.480 0.002 0.000 0.263 173 M C 2.319 178.565 176.300 -0.090 0.000 1.065 173 M CA 1.832 57.083 55.300 -0.083 0.000 1.122 173 M CB -0.428 32.116 32.600 -0.093 0.000 1.365 173 M HN 0.266 nan 8.290 nan 0.000 0.411 174 S N 0.169 115.861 115.700 -0.014 0.000 2.353 174 S HA -0.226 4.246 4.470 0.002 0.000 0.222 174 S C 1.853 176.444 174.600 -0.014 0.000 1.035 174 S CA 1.757 59.994 58.200 0.063 0.000 1.025 174 S CB -0.445 62.814 63.200 0.099 0.000 0.902 174 S HN 0.599 nan 8.310 nan 0.000 0.440 175 Q N 0.694 120.482 119.800 -0.020 0.000 2.050 175 Q HA -0.048 4.294 4.340 0.002 0.000 0.202 175 Q C 2.510 178.463 176.000 -0.078 0.000 0.980 175 Q CA 1.468 57.253 55.803 -0.031 0.000 0.840 175 Q CB -0.391 28.337 28.738 -0.016 0.000 0.898 175 Q HN 0.590 nan 8.270 nan 0.000 0.424 176 A N 0.408 123.176 122.820 -0.088 0.000 1.933 176 A HA -0.166 4.156 4.320 0.002 0.000 0.218 176 A C 1.965 179.449 177.584 -0.166 0.000 1.175 176 A CA 1.094 53.078 52.037 -0.088 0.000 0.628 176 A CB -0.455 18.515 19.000 -0.050 0.000 0.814 176 A HN 0.261 nan 8.150 nan 0.000 0.444 177 L N -0.338 120.695 121.223 -0.317 0.000 2.141 177 L HA -0.046 4.295 4.340 0.002 0.000 0.209 177 L C 2.469 178.891 176.870 -0.746 0.000 1.094 177 L CA 1.934 56.414 54.840 -0.600 0.000 0.763 177 L CB -0.829 40.666 42.059 -0.939 0.000 0.908 177 L HN 0.536 nan 8.230 nan 0.000 0.437 178 R N -0.131 120.038 120.500 -0.552 0.000 2.073 178 R HA -0.190 4.152 4.340 0.002 0.000 0.234 178 R C 2.159 178.400 176.300 -0.098 0.000 1.134 178 R CA 1.693 57.667 56.100 -0.210 0.000 0.952 178 R CB -0.032 30.274 30.300 0.010 0.000 0.850 178 R HN 0.301 nan 8.270 nan 0.000 0.433 179 K N -0.059 120.288 120.400 -0.088 0.000 2.097 179 K HA -0.113 4.208 4.320 0.002 0.000 0.205 179 K C 2.155 178.732 176.600 -0.038 0.000 1.050 179 K CA 1.542 57.805 56.287 -0.041 0.000 0.938 179 K CB -0.167 32.315 32.500 -0.031 0.000 0.718 179 K HN 0.248 nan 8.250 nan 0.000 0.442 180 M N 1.450 121.011 119.600 -0.065 0.000 2.200 180 M HA -0.147 4.334 4.480 0.002 0.000 0.265 180 M C 1.967 178.261 176.300 -0.011 0.000 1.066 180 M CA 1.698 56.980 55.300 -0.029 0.000 1.127 180 M CB -0.307 32.288 32.600 -0.009 0.000 1.379 180 M HN 0.277 nan 8.290 nan 0.000 0.420 181 T N -1.859 112.678 114.554 -0.029 0.000 2.699 181 T HA -0.129 4.223 4.350 0.002 0.000 0.268 181 T C 1.819 176.546 174.700 0.044 0.000 1.036 181 T CA 1.502 63.622 62.100 0.033 0.000 1.147 181 T CB -1.624 67.297 68.868 0.089 0.000 0.862 181 T HN 0.536 nan 8.240 nan 0.000 0.446 182 G N 1.616 110.437 108.800 0.035 0.000 2.459 182 G HA2 -0.013 3.949 3.960 0.002 0.000 0.217 182 G HA3 -0.013 3.949 3.960 0.002 0.000 0.217 182 G C 1.962 176.877 174.900 0.025 0.000 1.183 182 G CA 1.116 46.236 45.100 0.034 0.000 0.776 182 G HN 0.768 nan 8.290 nan 0.000 0.552 183 A N 0.498 123.329 122.820 0.018 0.000 1.902 183 A HA 0.066 4.388 4.320 0.002 0.000 0.217 183 A C 2.476 180.070 177.584 0.017 0.000 1.181 183 A CA 1.389 53.434 52.037 0.014 0.000 0.623 183 A CB -0.443 18.562 19.000 0.008 0.000 0.818 183 A HN 0.364 nan 8.150 nan 0.000 0.443 184 L N -0.475 120.762 121.223 0.023 0.000 2.012 184 L HA -0.250 4.092 4.340 0.002 0.000 0.210 184 L C 2.616 179.502 176.870 0.027 0.000 1.073 184 L CA 1.868 56.724 54.840 0.026 0.000 0.748 184 L CB -0.684 41.400 42.059 0.041 0.000 0.891 184 L HN 0.565 nan 8.230 nan 0.000 0.431 185 N N 0.355 119.075 118.700 0.034 0.000 2.043 185 N HA -0.205 4.537 4.740 0.002 0.000 0.193 185 N C 1.579 177.103 175.510 0.023 0.000 1.037 185 N CA 1.754 54.824 53.050 0.032 0.000 0.851 185 N CB -0.131 38.380 38.487 0.039 0.000 1.027 185 N HN 0.210 nan 8.380 nan 0.000 0.422 186 N N -0.160 118.552 118.700 0.021 0.000 2.084 186 N HA -0.132 4.610 4.740 0.002 0.000 0.190 186 N C 1.768 177.285 175.510 0.012 0.000 1.030 186 N CA 1.684 54.743 53.050 0.015 0.000 0.849 186 N CB -0.764 37.731 38.487 0.014 0.000 1.012 186 N HN 0.514 nan 8.380 nan 0.000 0.423 187 S N -0.810 114.897 115.700 0.011 0.000 2.428 187 S HA 0.119 4.591 4.470 0.002 0.000 0.230 187 S C 1.584 176.189 174.600 0.007 0.000 1.014 187 S CA 0.932 59.137 58.200 0.007 0.000 0.957 187 S CB -0.239 62.964 63.200 0.005 0.000 0.784 187 S HN 0.485 nan 8.310 nan 0.000 0.499 188 G N 0.709 109.516 108.800 0.011 0.000 2.143 188 G HA2 -0.226 3.736 3.960 0.002 0.000 0.249 188 G HA3 -0.226 3.736 3.960 0.002 0.000 0.249 188 G C 0.096 175.000 174.900 0.007 0.000 0.981 188 G CA 0.313 45.419 45.100 0.010 0.000 0.665 188 G HN 0.641 nan 8.290 nan 0.000 0.528 189 T N 1.721 116.278 114.554 0.006 0.000 2.832 189 T HA 0.511 4.863 4.350 0.002 0.000 0.296 189 T C 0.562 175.263 174.700 0.001 0.000 0.968 189 T CA 0.554 62.653 62.100 -0.001 0.000 1.107 189 T CB 1.384 70.246 68.868 -0.008 0.000 0.916 189 T HN 0.199 nan 8.240 nan 0.000 0.517 190 T N 3.126 117.677 114.554 -0.006 0.000 2.806 190 T HA 0.572 4.924 4.350 0.002 0.000 0.290 190 T C 0.002 174.682 174.700 -0.033 0.000 0.966 190 T CA -0.583 61.515 62.100 -0.003 0.000 1.060 190 T CB 0.833 69.700 68.868 -0.002 0.000 0.927 190 T HN 0.701 nan 8.240 nan 0.000 0.485 191 A N 4.117 126.918 122.820 -0.033 0.000 2.304 191 A HA 0.722 5.043 4.320 0.002 0.000 0.314 191 A C -0.367 177.132 177.584 -0.143 0.000 1.187 191 A CA -0.713 51.240 52.037 -0.139 0.000 0.810 191 A CB 0.427 19.344 19.000 -0.139 0.000 1.183 191 A HN 0.867 nan 8.150 nan 0.000 0.487 192 I N 2.629 123.060 120.570 -0.232 0.000 2.330 192 I HA 0.300 4.471 4.170 0.002 0.000 0.289 192 I C -1.164 174.784 176.117 -0.281 0.000 1.001 192 I CA -0.219 61.000 61.300 -0.136 0.000 1.193 192 I CB 1.042 39.001 38.000 -0.069 0.000 1.345 192 I HN 0.549 nan 8.210 nan 0.000 0.461 193 F N 6.699 126.645 119.950 -0.007 0.000 2.391 193 F HA 0.437 4.966 4.527 0.003 0.000 0.359 193 F C 0.483 176.290 175.800 0.011 0.000 1.122 193 F CA -0.419 57.572 58.000 -0.014 0.000 1.120 193 F CB 0.926 39.928 39.000 0.003 0.000 1.142 193 F HN 0.234 nan 8.300 nan 0.000 0.483 194 I N 3.942 124.582 120.570 0.116 0.000 2.352 194 I HA 0.135 4.307 4.170 0.002 0.000 0.290 194 I C -0.068 176.130 176.117 0.135 0.000 1.036 194 I CA -0.280 61.085 61.300 0.108 0.000 1.336 194 I CB 0.692 38.727 38.000 0.058 0.000 1.407 194 I HN 0.486 nan 8.210 nan 0.000 0.497 195 N N 6.759 125.554 118.700 0.159 0.000 2.706 195 N HA 0.116 4.857 4.740 0.002 0.000 0.240 195 N C -0.477 175.116 175.510 0.138 0.000 1.039 195 N CA -0.361 52.776 53.050 0.145 0.000 0.888 195 N CB 0.784 39.369 38.487 0.163 0.000 1.128 195 N HN 0.412 nan 8.380 nan 0.000 0.512 196 E N 2.323 122.580 120.200 0.095 0.000 2.376 196 E HA 0.066 4.418 4.350 0.002 0.000 0.266 196 E C 0.141 176.783 176.600 0.069 0.000 1.009 196 E CA 0.099 56.548 56.400 0.082 0.000 0.902 196 E CB 1.476 31.210 29.700 0.057 0.000 0.972 196 E HN 0.500 nan 8.360 nan 0.000 0.439 197 L N 3.166 124.437 121.223 0.080 0.000 2.416 197 L HA 0.518 4.859 4.340 0.002 0.000 0.262 197 L C 0.697 177.584 176.870 0.029 0.000 1.093 197 L CA -0.244 54.628 54.840 0.054 0.000 0.801 197 L CB 0.864 42.972 42.059 0.082 0.000 1.191 197 L HN 0.536 nan 8.230 nan 0.000 0.459 211 T N 3.541 118.054 114.554 -0.069 0.000 3.213 211 T HA 0.560 4.912 4.350 0.002 0.000 0.240 211 T C 1.866 176.546 174.700 -0.033 0.000 1.033 211 T CA 1.483 63.560 62.100 -0.039 0.000 1.087 211 T CB -0.949 67.907 68.868 -0.020 0.000 1.119 211 T HN 1.965 nan 8.240 nan 0.000 0.571 212 T N 0.708 115.240 114.554 -0.035 0.000 12.892 212 T HA -0.248 4.104 4.350 0.002 0.000 0.418 212 T C 1.721 176.403 174.700 -0.030 0.000 1.450 212 T CA 1.744 63.827 62.100 -0.029 0.000 2.382 212 T CB -1.921 66.933 68.868 -0.023 0.000 2.816 212 T HN 0.603 nan 8.240 nan 0.000 0.702 213 G N 0.404 109.182 108.800 -0.037 0.000 2.939 213 G HA2 0.447 4.409 3.960 0.002 0.000 0.210 213 G HA3 0.447 4.409 3.960 0.002 0.000 0.210 213 G C 1.721 176.582 174.900 -0.066 0.000 1.160 213 G CA 1.090 46.160 45.100 -0.050 0.000 0.770 213 G HN 1.554 nan 8.290 nan 0.000 0.543 214 G N 0.896 109.656 108.800 -0.067 0.000 2.498 214 G HA2 0.027 3.988 3.960 0.002 0.000 0.219 214 G HA3 0.027 3.988 3.960 0.002 0.000 0.219 214 G C 1.781 176.631 174.900 -0.084 0.000 1.119 214 G CA 1.789 46.837 45.100 -0.088 0.000 0.766 214 G HN 0.694 nan 8.290 nan 0.000 0.552 215 K N 0.946 121.318 120.400 -0.046 0.000 1.985 215 K HA 0.310 4.632 4.320 0.002 0.000 0.210 215 K C 2.802 179.444 176.600 0.070 0.000 1.047 215 K CA 1.819 58.101 56.287 -0.007 0.000 0.932 215 K CB -1.152 31.365 32.500 0.029 0.000 0.716 215 K HN 0.523 nan 8.250 nan 0.000 0.439 216 A N 0.391 123.277 122.820 0.110 0.000 1.930 216 A HA 0.104 4.426 4.320 0.002 0.000 0.217 216 A C 2.376 180.100 177.584 0.234 0.000 1.175 216 A CA 1.609 53.787 52.037 0.236 0.000 0.627 216 A CB -0.406 18.732 19.000 0.230 0.000 0.815 216 A HN 0.502 nan 8.150 nan 0.000 0.443 217 L N 0.230 121.484 121.223 0.053 0.000 2.079 217 L HA -0.176 4.165 4.340 0.002 0.000 0.210 217 L C 2.259 179.128 176.870 -0.002 0.000 1.081 217 L CA 2.627 57.455 54.840 -0.020 0.000 0.752 217 L CB -0.654 41.323 42.059 -0.135 0.000 0.896 217 L HN 0.493 nan 8.230 nan 0.000 0.433 218 K N -1.494 118.850 120.400 -0.094 0.000 2.103 218 K HA -0.219 4.102 4.320 0.002 0.000 0.207 218 K C 1.855 178.266 176.600 -0.315 0.000 1.048 218 K CA 2.048 58.185 56.287 -0.250 0.000 0.930 218 K CB -0.276 31.957 32.500 -0.445 0.000 0.716 218 K HN 0.310 nan 8.250 nan 0.000 0.444 219 F N -1.156 118.754 119.950 -0.065 0.000 2.262 219 F HA 0.043 4.571 4.527 0.001 0.000 0.292 219 F C 1.746 177.445 175.800 -0.169 0.000 1.081 219 F CA 0.599 58.508 58.000 -0.152 0.000 1.355 219 F CB -0.491 38.350 39.000 -0.265 0.000 1.069 219 F HN -0.040 nan 8.300 nan 0.000 0.506 220 Y N 0.540 120.926 120.300 0.142 0.000 2.352 220 Y HA 0.146 4.696 4.550 0.001 0.000 0.292 220 Y C 1.723 177.655 175.900 0.053 0.000 1.136 220 Y CA -0.056 58.088 58.100 0.073 0.000 1.227 220 Y CB -1.034 37.438 38.460 0.020 0.000 0.991 220 Y HN -0.098 nan 8.280 nan 0.000 0.545 221 A N -0.571 122.353 122.820 0.174 0.000 2.445 221 A HA 0.217 4.539 4.320 0.002 0.000 0.242 221 A C 1.341 178.981 177.584 0.095 0.000 1.075 221 A CA 0.494 52.609 52.037 0.130 0.000 0.777 221 A CB 0.185 19.245 19.000 0.101 0.000 1.013 221 A HN 0.278 nan 8.150 nan 0.000 0.493 222 S N -0.419 115.334 115.700 0.088 0.000 2.497 222 S HA 0.264 4.735 4.470 0.002 0.000 0.218 222 S C 0.120 174.741 174.600 0.035 0.000 1.023 222 S CA 0.307 58.542 58.200 0.058 0.000 0.913 222 S CB 0.199 63.436 63.200 0.060 0.000 0.800 222 S HN 0.553 nan 8.310 nan 0.000 0.505 223 V N 1.988 121.931 119.914 0.048 0.000 2.808 223 V HA 0.499 4.620 4.120 0.002 0.000 0.308 223 V C -1.009 175.118 176.094 0.055 0.000 1.099 223 V CA -0.842 61.477 62.300 0.032 0.000 0.920 223 V CB 2.174 34.014 31.823 0.028 0.000 1.014 223 V HN 0.121 nan 8.190 nan 0.000 0.425 224 R N 4.424 124.951 120.500 0.046 0.000 2.532 224 R HA 0.738 5.079 4.340 0.002 0.000 0.297 224 R C -1.628 174.675 176.300 0.004 0.000 0.984 224 R CA -0.715 55.432 56.100 0.080 0.000 0.884 224 R CB 2.355 32.743 30.300 0.147 0.000 1.182 224 R HN 0.548 nan 8.270 nan 0.000 0.442 225 L N 2.208 123.386 121.223 -0.074 0.000 2.305 225 L HA 0.346 4.688 4.340 0.002 0.000 0.284 225 L C -0.247 176.310 176.870 -0.522 0.000 1.013 225 L CA -0.696 54.038 54.840 -0.177 0.000 0.819 225 L CB 1.811 43.824 42.059 -0.077 0.000 1.227 225 L HN 0.544 nan 8.230 nan 0.000 0.417 226 D N 3.857 123.944 120.400 -0.523 0.000 2.411 226 D HA 0.261 4.903 4.640 0.002 0.000 0.225 226 D C -0.784 175.325 176.300 -0.318 0.000 1.156 226 D CA -0.238 53.330 54.000 -0.719 0.000 0.874 226 D CB 1.393 42.008 40.800 -0.308 0.000 1.034 226 D HN 0.114 nan 8.370 nan 0.000 0.502 227 V N 4.676 124.428 119.914 -0.271 0.000 2.532 227 V HA 0.571 4.692 4.120 0.002 0.000 0.295 227 V C 0.455 176.511 176.094 -0.063 0.000 1.041 227 V CA -0.684 61.552 62.300 -0.107 0.000 0.926 227 V CB 1.839 33.641 31.823 -0.034 0.000 0.992 227 V HN 0.497 nan 8.190 nan 0.000 0.457 228 R N 2.526 122.988 120.500 -0.064 0.000 2.594 228 R HA 0.495 4.837 4.340 0.002 0.000 0.265 228 R C -1.060 175.200 176.300 -0.066 0.000 1.070 228 R CA -0.962 55.113 56.100 -0.042 0.000 0.909 228 R CB 2.014 32.296 30.300 -0.031 0.000 1.243 228 R HN 0.789 nan 8.270 nan 0.000 0.455 229 R N 3.748 124.225 120.500 -0.039 0.000 2.340 229 R HA 0.235 4.577 4.340 0.002 0.000 0.300 229 R C 0.855 177.126 176.300 -0.048 0.000 1.069 229 R CA 0.269 56.341 56.100 -0.047 0.000 0.984 229 R CB 0.465 30.756 30.300 -0.016 0.000 1.003 229 R HN 0.715 nan 8.270 nan 0.000 0.459 230 I N -1.636 118.895 120.570 -0.065 0.000 4.471 230 I HA 0.490 4.662 4.170 0.002 0.000 0.326 230 I C 0.169 176.263 176.117 -0.039 0.000 1.300 230 I CA -0.035 61.234 61.300 -0.051 0.000 1.237 230 I CB 0.365 38.327 38.000 -0.064 0.000 1.195 230 I HN 0.579 nan 8.210 nan 0.000 0.427 231 E N 0.784 120.957 120.200 -0.045 0.000 2.454 231 E HA 0.625 4.976 4.350 0.002 0.000 0.279 231 E C -0.716 175.866 176.600 -0.031 0.000 1.029 231 E CA -0.337 56.043 56.400 -0.032 0.000 0.831 231 E CB 1.428 31.108 29.700 -0.035 0.000 1.405 231 E HN 0.073 nan 8.360 nan 0.000 0.463 232 T N 1.421 115.964 114.554 -0.018 0.000 2.833 232 T HA 0.526 4.878 4.350 0.002 0.000 0.297 232 T C -0.383 174.301 174.700 -0.027 0.000 1.015 232 T CA -0.362 61.731 62.100 -0.013 0.000 0.963 232 T CB -0.642 68.244 68.868 0.030 0.000 0.955 232 T HN 0.539 nan 8.240 nan 0.000 0.449 233 L N 5.371 126.552 121.223 -0.070 0.000 2.540 233 L HA 0.184 4.526 4.340 0.002 0.000 0.276 233 L C 1.280 178.128 176.870 -0.036 0.000 1.212 233 L CA -0.127 54.673 54.840 -0.068 0.000 0.893 233 L CB 0.381 42.373 42.059 -0.113 0.000 1.138 233 L HN 0.586 nan 8.230 nan 0.000 0.491 234 K N 1.854 122.244 120.400 -0.018 0.000 2.378 234 K HA 0.148 4.470 4.320 0.002 0.000 0.222 234 K C 0.976 177.575 176.600 -0.001 0.000 1.178 234 K CA 1.026 57.314 56.287 0.001 0.000 0.827 234 K CB -0.552 31.952 32.500 0.008 0.000 1.412 234 K HN 0.682 nan 8.250 nan 0.000 0.443 235 D N 0.444 120.840 120.400 -0.007 0.000 3.099 235 D HA -0.018 4.623 4.640 0.002 0.000 0.213 235 D C 0.524 176.821 176.300 -0.005 0.000 1.121 235 D CA 1.330 55.323 54.000 -0.012 0.000 0.951 235 D CB -2.068 38.722 40.800 -0.017 0.000 1.102 235 D HN 0.711 nan 8.370 nan 0.000 0.423 236 G N -1.762 107.039 108.800 0.002 0.000 2.850 236 G HA2 0.406 4.368 3.960 0.002 0.000 0.686 236 G HA3 0.406 4.368 3.960 0.002 0.000 0.686 236 G C 1.215 176.121 174.900 0.011 0.000 1.164 236 G CA 1.397 46.501 45.100 0.006 0.000 0.826 236 G HN 2.276 nan 8.290 nan 0.000 0.586 237 T N -0.517 114.045 114.554 0.014 0.000 3.978 237 T HA -0.075 4.276 4.350 0.002 0.000 0.339 237 T C 0.356 175.069 174.700 0.022 0.000 0.764 237 T CA 2.978 65.088 62.100 0.017 0.000 1.874 237 T CB -1.679 67.197 68.868 0.014 0.000 1.901 237 T HN 2.967 nan 8.240 nan 0.000 0.814 238 D N -1.624 118.795 120.400 0.031 0.000 2.890 238 D HA 0.513 5.154 4.640 0.002 0.000 0.306 238 D C -1.126 175.215 176.300 0.068 0.000 1.280 238 D CA -0.132 53.895 54.000 0.046 0.000 0.742 238 D CB 0.842 41.666 40.800 0.039 0.000 1.266 238 D HN 0.816 nan 8.370 nan 0.000 0.433 239 A N -0.046 122.847 122.820 0.121 0.000 2.343 239 A HA 0.636 4.957 4.320 0.002 0.000 0.316 239 A C 0.566 178.307 177.584 0.262 0.000 1.104 239 A CA -0.486 51.664 52.037 0.189 0.000 0.768 239 A CB 1.640 20.820 19.000 0.299 0.000 1.213 239 A HN 0.487 nan 8.150 nan 0.000 0.456 240 V N 1.711 121.655 119.914 0.051 0.000 2.795 240 V HA 0.461 4.583 4.120 0.002 0.000 0.243 240 V C 1.344 177.145 176.094 -0.487 0.000 1.069 240 V CA 1.285 63.558 62.300 -0.045 0.000 1.089 240 V CB -0.631 31.154 31.823 -0.063 0.000 0.756 240 V HN 1.302 nan 8.190 nan 0.000 0.471 241 G N -0.308 108.050 108.800 -0.737 0.000 2.450 241 G HA2 0.392 4.353 3.960 0.002 0.000 0.273 241 G HA3 0.392 4.353 3.960 0.002 0.000 0.273 241 G C -2.128 172.449 174.900 -0.538 0.000 1.221 241 G CA -0.596 43.828 45.100 -1.127 0.000 0.900 241 G HN 0.323 nan 8.290 nan 0.000 0.483 242 N N -0.756 117.758 118.700 -0.310 0.000 2.284 242 N HA 0.624 5.366 4.740 0.002 0.000 0.289 242 N C -0.725 174.724 175.510 -0.103 0.000 1.179 242 N CA -0.820 52.146 53.050 -0.140 0.000 0.774 242 N CB 2.466 40.914 38.487 -0.066 0.000 1.548 242 N HN 0.666 nan 8.380 nan 0.000 0.473 243 R N 0.327 120.769 120.500 -0.098 0.000 2.407 243 R HA 0.619 4.961 4.340 0.002 0.000 0.303 243 R C -1.025 175.159 176.300 -0.193 0.000 0.981 243 R CA -0.149 55.873 56.100 -0.130 0.000 0.905 243 R CB 0.799 31.036 30.300 -0.106 0.000 1.099 243 R HN 0.533 nan 8.270 nan 0.000 0.459 244 T N 3.720 118.048 114.554 -0.375 0.000 2.885 244 T HA 0.391 4.743 4.350 0.002 0.000 0.285 244 T C -0.975 173.368 174.700 -0.594 0.000 1.019 244 T CA -0.698 61.111 62.100 -0.485 0.000 1.010 244 T CB 1.171 69.670 68.868 -0.615 0.000 1.022 244 T HN 0.547 nan 8.240 nan 0.000 0.466 245 R N 2.202 122.489 120.500 -0.355 0.000 2.480 245 R HA 0.698 5.039 4.340 0.002 0.000 0.306 245 R C -1.817 174.378 176.300 -0.175 0.000 0.958 245 R CA -0.504 55.445 56.100 -0.251 0.000 0.861 245 R CB 1.034 31.253 30.300 -0.135 0.000 1.171 245 R HN 0.431 nan 8.270 nan 0.000 0.445 246 V N 4.547 124.395 119.914 -0.111 0.000 2.495 246 V HA 0.408 4.530 4.120 0.002 0.000 0.298 246 V C -0.482 175.607 176.094 -0.008 0.000 1.031 246 V CA -0.773 61.508 62.300 -0.033 0.000 0.871 246 V CB 1.800 33.670 31.823 0.077 0.000 0.988 246 V HN 0.715 nan 8.190 nan 0.000 0.432 247 K N 3.297 123.682 120.400 -0.025 0.000 2.292 247 K HA 0.621 4.942 4.320 0.002 0.000 0.257 247 K C -1.152 175.454 176.600 0.010 0.000 0.940 247 K CA -0.609 55.686 56.287 0.014 0.000 0.811 247 K CB 2.052 34.570 32.500 0.030 0.000 1.120 247 K HN 0.467 nan 8.250 nan 0.000 0.428 248 V N 6.304 126.241 119.914 0.037 0.000 2.276 248 V HA 0.000 4.122 4.120 0.002 0.000 0.249 248 V C 1.427 177.546 176.094 0.041 0.000 1.160 248 V CA -0.308 62.000 62.300 0.013 0.000 1.042 248 V CB 0.070 31.889 31.823 -0.006 0.000 1.224 248 V HN 0.755 nan 8.190 nan 0.000 0.496 249 V N 1.234 121.197 119.914 0.083 0.000 2.626 249 V HA 0.068 4.190 4.120 0.002 0.000 0.252 249 V C 0.869 177.005 176.094 0.071 0.000 1.067 249 V CA 1.206 63.623 62.300 0.195 0.000 1.081 249 V CB -0.414 31.539 31.823 0.217 0.000 0.686 249 V HN 0.680 nan 8.190 nan 0.000 0.468 250 K N 0.974 121.363 120.400 -0.018 0.000 2.482 250 K HA 0.456 4.777 4.320 0.002 0.000 0.251 250 K C -1.524 175.015 176.600 -0.101 0.000 0.936 250 K CA -0.589 55.647 56.287 -0.085 0.000 0.791 250 K CB 1.408 33.898 32.500 -0.016 0.000 1.213 250 K HN 0.280 nan 8.250 nan 0.000 0.428 251 N N 3.749 122.355 118.700 -0.157 0.000 2.571 251 N HA 0.172 4.913 4.740 0.002 0.000 0.286 251 N C -0.764 174.693 175.510 -0.088 0.000 1.138 251 N CA -0.392 52.593 53.050 -0.108 0.000 0.859 251 N CB 1.307 39.718 38.487 -0.127 0.000 1.414 251 N HN 0.527 nan 8.380 nan 0.000 0.529 252 K N 1.700 122.076 120.400 -0.040 0.000 2.417 252 K HA 0.140 4.462 4.320 0.002 0.000 0.196 252 K C 1.324 177.920 176.600 -0.006 0.000 1.023 252 K CA 0.387 56.663 56.287 -0.018 0.000 1.122 252 K CB 0.367 32.872 32.500 0.008 0.000 0.850 252 K HN 0.493 nan 8.250 nan 0.000 0.521 253 V N -4.174 115.732 119.914 -0.013 0.000 3.556 253 V HA 0.337 4.458 4.120 0.002 0.000 0.287 253 V C 0.455 176.543 176.094 -0.010 0.000 1.422 253 V CA -0.320 61.978 62.300 -0.004 0.000 1.038 253 V CB 0.779 32.603 31.823 0.003 0.000 0.850 253 V HN 0.045 nan 8.190 nan 0.000 0.437 254 S N -0.104 115.580 115.700 -0.026 0.000 2.567 254 S HA 0.603 5.074 4.470 0.002 0.000 0.270 254 S C -3.159 171.408 174.600 -0.056 0.000 1.152 254 S CA -0.746 57.438 58.200 -0.027 0.000 0.835 254 S CB 1.975 65.164 63.200 -0.017 0.000 1.115 254 S HN 0.109 nan 8.310 nan 0.000 0.459 255 P HA 0.111 nan 4.420 nan 0.000 0.259 255 P C -2.330 174.883 177.300 -0.146 0.000 1.163 255 P CA -0.318 62.735 63.100 -0.077 0.000 0.760 255 P CB -0.017 31.670 31.700 -0.022 0.000 0.762 256 P HA 0.243 nan 4.420 nan 0.000 0.293 256 P C -0.141 176.891 177.300 -0.447 0.000 1.304 256 P CA -0.259 62.514 63.100 -0.546 0.000 0.767 256 P CB 0.474 31.566 31.700 -1.013 0.000 1.247 257 F N -4.833 115.127 119.950 0.016 0.000 2.794 257 F HA -0.201 4.327 4.527 0.002 0.000 0.335 257 F C 0.674 176.483 175.800 0.015 0.000 0.653 257 F CA 0.520 58.528 58.000 0.014 0.000 1.266 257 F CB -2.625 36.383 39.000 0.013 0.000 1.666 257 F HN 0.230 nan 8.300 nan 0.000 0.314 258 K N 0.913 121.389 120.400 0.128 0.000 2.168 258 K HA 0.489 4.810 4.320 0.002 0.000 0.258 258 K C 0.433 177.082 176.600 0.082 0.000 1.010 258 K CA -0.241 56.103 56.287 0.096 0.000 0.929 258 K CB 0.725 33.262 32.500 0.062 0.000 0.998 258 K HN 0.251 nan 8.250 nan 0.000 0.479 259 Q N -0.307 119.535 119.800 0.071 0.000 2.458 259 Q HA 0.709 5.050 4.340 0.002 0.000 0.282 259 Q C -1.479 174.557 176.000 0.060 0.000 1.106 259 Q CA -1.046 54.790 55.803 0.056 0.000 0.814 259 Q CB 2.381 31.145 28.738 0.043 0.000 1.425 259 Q HN 0.670 nan 8.270 nan 0.000 0.437 260 A N 1.249 124.103 122.820 0.057 0.000 2.572 260 A HA 0.678 5.000 4.320 0.002 0.000 0.295 260 A C -1.531 176.074 177.584 0.035 0.000 1.072 260 A CA -0.613 51.476 52.037 0.086 0.000 0.691 260 A CB 1.851 20.939 19.000 0.148 0.000 1.291 260 A HN 0.671 nan 8.150 nan 0.000 0.404 261 E N -0.190 120.036 120.200 0.042 0.000 2.343 261 E HA 0.755 5.106 4.350 0.002 0.000 0.270 261 E C -1.649 174.968 176.600 0.028 0.000 0.895 261 E CA -0.505 55.829 56.400 -0.111 0.000 0.767 261 E CB 2.577 32.230 29.700 -0.078 0.000 1.248 261 E HN 0.710 nan 8.360 nan 0.000 0.440 262 F N -1.505 118.433 119.950 -0.021 0.000 2.744 262 F HA 0.440 4.969 4.527 0.002 0.000 0.311 262 F C -1.509 174.271 175.800 -0.034 0.000 1.144 262 F CA -1.237 56.743 58.000 -0.034 0.000 0.938 262 F CB 0.936 39.908 39.000 -0.046 0.000 1.292 262 F HN 0.092 nan 8.300 nan 0.000 0.444 263 D N 2.184 122.707 120.400 0.205 0.000 2.163 263 D HA 0.603 5.245 4.640 0.002 0.000 0.248 263 D C -0.543 175.853 176.300 0.159 0.000 1.035 263 D CA -0.003 54.054 54.000 0.095 0.000 0.872 263 D CB 2.760 43.568 40.800 0.013 0.000 1.183 263 D HN 0.564 nan 8.370 nan 0.000 0.445 264 I N 2.186 122.812 120.570 0.094 0.000 2.439 264 I HA 0.209 4.380 4.170 0.002 0.000 0.283 264 I C -0.194 175.907 176.117 -0.027 0.000 1.023 264 I CA -0.595 60.769 61.300 0.106 0.000 1.100 264 I CB 1.469 39.572 38.000 0.171 0.000 1.238 264 I HN 0.077 nan 8.210 nan 0.000 0.445 265 L N 5.936 127.144 121.223 -0.026 0.000 2.350 265 L HA 0.382 4.724 4.340 0.002 0.000 0.275 265 L C -0.350 176.498 176.870 -0.037 0.000 1.099 265 L CA -0.769 53.996 54.840 -0.125 0.000 0.808 265 L CB 0.447 42.472 42.059 -0.056 0.000 1.149 265 L HN 0.419 nan 8.230 nan 0.000 0.442 266 Y N 1.471 121.794 120.300 0.039 0.000 2.944 266 Y HA -0.043 4.508 4.550 0.002 0.000 0.340 266 Y C 1.600 177.524 175.900 0.041 0.000 1.275 266 Y CA 0.848 58.960 58.100 0.020 0.000 1.590 266 Y CB 0.056 38.518 38.460 0.003 0.000 1.218 266 Y HN 0.939 nan 8.280 nan 0.000 0.576 267 G N 1.866 110.784 108.800 0.197 0.000 2.284 267 G HA2 -0.296 3.666 3.960 0.002 0.000 0.261 267 G HA3 -0.296 3.666 3.960 0.002 0.000 0.261 267 G C 0.112 175.178 174.900 0.276 0.000 0.997 267 G CA 0.408 45.619 45.100 0.185 0.000 0.621 267 G HN 0.600 nan 8.290 nan 0.000 0.534 268 Q N -0.371 119.574 119.800 0.241 0.000 2.286 268 Q HA 0.614 4.955 4.340 0.002 0.000 0.250 268 Q C 1.057 177.215 176.000 0.263 0.000 1.021 268 Q CA -0.412 55.509 55.803 0.196 0.000 0.930 268 Q CB 1.492 30.294 28.738 0.107 0.000 1.266 268 Q HN 0.346 nan 8.270 nan 0.000 0.491 269 G N -0.058 108.838 108.800 0.160 0.000 2.882 269 G HA2 0.425 4.386 3.960 0.002 0.000 0.164 269 G HA3 0.425 4.386 3.960 0.002 0.000 0.164 269 G C -0.297 174.749 174.900 0.244 0.000 1.429 269 G CA -0.830 44.407 45.100 0.229 0.000 1.059 269 G HN 0.501 nan 8.290 nan 0.000 0.581 270 I N 1.340 122.072 120.570 0.269 0.000 2.533 270 I HA 0.089 4.261 4.170 0.002 0.000 0.284 270 I C 0.730 176.818 176.117 -0.049 0.000 1.109 270 I CA 0.127 61.416 61.300 -0.017 0.000 1.412 270 I CB 1.419 39.160 38.000 -0.433 0.000 1.396 270 I HN 0.238 nan 8.210 nan 0.000 0.543 271 S N 6.711 122.410 115.700 -0.001 0.000 2.429 271 S HA 0.079 4.551 4.470 0.002 0.000 0.292 271 S C 1.332 175.895 174.600 -0.061 0.000 1.183 271 S CA -0.395 57.791 58.200 -0.023 0.000 1.088 271 S CB 0.132 63.325 63.200 -0.010 0.000 1.018 271 S HN 0.692 nan 8.310 nan 0.000 0.511 272 R N 3.897 124.346 120.500 -0.084 0.000 2.080 272 R HA -0.136 4.205 4.340 0.002 0.000 0.236 272 R C 1.550 177.796 176.300 -0.090 0.000 1.137 272 R CA 2.246 58.284 56.100 -0.103 0.000 0.943 272 R CB -0.354 29.885 30.300 -0.103 0.000 0.846 272 R HN 0.616 nan 8.270 nan 0.000 0.431 273 E N -0.169 119.983 120.200 -0.081 0.000 2.097 273 E HA -0.152 4.199 4.350 0.002 0.000 0.196 273 E C 1.864 178.414 176.600 -0.084 0.000 1.000 273 E CA 1.608 57.958 56.400 -0.084 0.000 0.804 273 E CB -0.672 28.983 29.700 -0.075 0.000 0.740 273 E HN 0.640 nan 8.360 nan 0.000 0.454 274 G N -0.245 108.514 108.800 -0.068 0.000 2.440 274 G HA2 -0.293 3.668 3.960 0.002 0.000 0.218 274 G HA3 -0.293 3.668 3.960 0.002 0.000 0.218 274 G C 1.812 176.688 174.900 -0.041 0.000 1.154 274 G CA 1.077 46.143 45.100 -0.057 0.000 0.767 274 G HN 0.272 nan 8.290 nan 0.000 0.552 275 S N 0.073 115.750 115.700 -0.038 0.000 2.402 275 S HA 0.069 4.540 4.470 0.002 0.000 0.229 275 S C 2.306 176.869 174.600 -0.063 0.000 1.021 275 S CA 0.490 58.670 58.200 -0.033 0.000 0.974 275 S CB -0.163 63.004 63.200 -0.055 0.000 0.800 275 S HN 0.322 nan 8.310 nan 0.000 0.484 276 L N 0.760 121.928 121.223 -0.091 0.000 2.141 276 L HA -0.062 4.280 4.340 0.002 0.000 0.209 276 L C 2.054 178.871 176.870 -0.089 0.000 1.094 276 L CA 0.997 55.765 54.840 -0.120 0.000 0.763 276 L CB -0.486 41.489 42.059 -0.139 0.000 0.908 276 L HN 0.328 nan 8.230 nan 0.000 0.437 277 I N -0.494 120.032 120.570 -0.073 0.000 2.193 277 I HA -0.244 3.928 4.170 0.002 0.000 0.240 277 I C 2.174 178.312 176.117 0.036 0.000 1.084 277 I CA 1.073 62.344 61.300 -0.048 0.000 1.365 277 I CB -0.377 37.530 38.000 -0.154 0.000 1.064 277 I HN 0.256 nan 8.210 nan 0.000 0.410 278 D N 1.016 121.433 120.400 0.028 0.000 2.087 278 D HA -0.197 4.444 4.640 0.002 0.000 0.192 278 D C 2.317 178.680 176.300 0.104 0.000 0.993 278 D CA 1.583 55.630 54.000 0.078 0.000 0.828 278 D CB -0.275 40.561 40.800 0.061 0.000 0.968 278 D HN 0.292 nan 8.370 nan 0.000 0.448 279 M N 0.481 120.111 119.600 0.050 0.000 2.159 279 M HA -0.055 4.426 4.480 0.002 0.000 0.263 279 M C 2.422 178.790 176.300 0.112 0.000 1.063 279 M CA 1.432 56.755 55.300 0.037 0.000 1.110 279 M CB -0.710 31.802 32.600 -0.145 0.000 1.374 279 M HN 0.012 nan 8.290 nan 0.000 0.411 280 G N 0.031 108.871 108.800 0.067 0.000 2.450 280 G HA2 -0.109 3.853 3.960 0.002 0.000 0.220 280 G HA3 -0.109 3.853 3.960 0.002 0.000 0.220 280 G C 1.525 176.612 174.900 0.313 0.000 1.130 280 G CA 0.722 45.920 45.100 0.163 0.000 0.760 280 G HN 0.321 nan 8.290 nan 0.000 0.557 281 V N 1.554 121.620 119.914 0.254 0.000 2.302 281 V HA -0.120 4.001 4.120 0.002 0.000 0.243 281 V C 2.805 179.037 176.094 0.229 0.000 1.036 281 V CA 2.216 64.663 62.300 0.245 0.000 1.020 281 V CB -0.417 31.545 31.823 0.231 0.000 0.657 281 V HN 0.756 nan 8.190 nan 0.000 0.453 282 E N 0.244 120.593 120.200 0.248 0.000 2.077 282 E HA -0.283 4.069 4.350 0.002 0.000 0.193 282 E C 1.545 178.257 176.600 0.187 0.000 0.989 282 E CA 1.937 58.458 56.400 0.203 0.000 0.800 282 E CB -0.482 29.343 29.700 0.209 0.000 0.746 282 E HN 0.729 nan 8.360 nan 0.000 0.452 283 H N 0.010 119.198 119.070 0.196 0.000 2.566 283 H HA 0.269 4.826 4.556 0.002 0.000 0.280 283 H C 1.186 176.565 175.328 0.085 0.000 1.042 283 H CA 0.389 56.570 56.048 0.221 0.000 1.168 283 H CB 0.290 30.351 29.762 0.498 0.000 1.340 283 H HN 0.477 nan 8.280 nan 0.000 0.597 284 G N 0.049 108.961 108.800 0.185 0.000 2.216 284 G HA2 -0.425 3.537 3.960 0.002 0.000 0.269 284 G HA3 -0.425 3.537 3.960 0.002 0.000 0.269 284 G C 0.925 175.883 174.900 0.097 0.000 0.981 284 G CA 1.007 46.153 45.100 0.076 0.000 0.658 284 G HN 0.461 nan 8.290 nan 0.000 0.539 285 F N 0.158 120.211 119.950 0.173 0.000 2.234 285 F HA 0.277 4.806 4.527 0.002 0.000 0.299 285 F C 1.845 177.813 175.800 0.280 0.000 1.087 285 F CA 0.679 58.810 58.000 0.218 0.000 1.340 285 F CB -0.071 39.057 39.000 0.214 0.000 1.031 285 F HN 0.182 nan 8.300 nan 0.000 0.500 286 I N 0.215 121.048 120.570 0.437 0.000 2.377 286 I HA 0.342 4.514 4.170 0.002 0.000 0.293 286 I C -0.057 176.215 176.117 0.258 0.000 0.987 286 I CA -0.978 60.538 61.300 0.361 0.000 1.185 286 I CB 1.598 39.786 38.000 0.314 0.000 1.341 286 I HN -0.245 nan 8.210 nan 0.000 0.455 287 R N 4.715 125.343 120.500 0.213 0.000 2.294 287 R HA 0.552 4.893 4.340 0.002 0.000 0.319 287 R C -0.479 175.863 176.300 0.070 0.000 0.984 287 R CA -0.456 55.715 56.100 0.118 0.000 0.861 287 R CB 1.165 31.515 30.300 0.083 0.000 1.104 287 R HN 0.602 nan 8.270 nan 0.000 0.451 288 K N 1.956 122.343 120.400 -0.022 0.000 2.478 288 K HA 0.557 4.878 4.320 0.002 0.000 0.236 288 K C -0.197 176.313 176.600 -0.150 0.000 1.021 288 K CA 0.076 56.229 56.287 -0.224 0.000 1.010 288 K CB 0.780 33.070 32.500 -0.349 0.000 1.331 288 K HN 0.831 nan 8.250 nan 0.000 0.470 289 S N 1.340 116.988 115.700 -0.087 0.000 2.642 289 S HA 0.604 5.076 4.470 0.002 0.000 0.309 289 S C 1.320 175.907 174.600 -0.021 0.000 1.125 289 S CA 0.244 58.420 58.200 -0.039 0.000 1.055 289 S CB -0.660 62.531 63.200 -0.016 0.000 1.157 289 S HN 2.091 nan 8.310 nan 0.000 0.513 290 G N 2.037 110.807 108.800 -0.050 0.000 2.652 290 G HA2 -0.268 3.694 3.960 0.002 0.000 0.278 290 G HA3 -0.268 3.694 3.960 0.002 0.000 0.278 290 G C 1.123 175.982 174.900 -0.069 0.000 1.263 290 G CA 1.069 46.157 45.100 -0.021 0.000 0.966 290 G HN 1.931 nan 8.290 nan 0.000 0.544 291 S N -0.867 114.839 115.700 0.010 0.000 2.593 291 S HA 0.475 4.947 4.470 0.002 0.000 0.236 291 S C -0.115 174.375 174.600 -0.182 0.000 0.991 291 S CA 0.163 58.313 58.200 -0.083 0.000 0.963 291 S CB 0.205 63.392 63.200 -0.023 0.000 0.865 291 S HN 0.599 nan 8.310 nan 0.000 0.488 292 W N 1.067 122.235 121.300 -0.221 0.000 2.573 292 W HA 0.673 5.335 4.660 0.003 0.000 0.326 292 W C -0.949 175.411 176.519 -0.266 0.000 1.049 292 W CA -1.223 56.044 57.345 -0.129 0.000 1.220 292 W CB 0.858 30.283 29.460 -0.058 0.000 1.373 292 W HN 0.012 nan 8.180 nan 0.000 0.507 293 F N 2.338 122.380 119.950 0.154 0.000 2.436 293 F HA 0.593 5.121 4.527 0.002 0.000 0.340 293 F C 0.735 176.611 175.800 0.127 0.000 1.113 293 F CA -0.788 57.276 58.000 0.108 0.000 1.022 293 F CB 1.584 40.605 39.000 0.035 0.000 1.128 293 F HN 0.102 nan 8.300 nan 0.000 0.466 294 T N -0.115 114.606 114.554 0.278 0.000 2.893 294 T HA 0.448 4.799 4.350 0.002 0.000 0.293 294 T C -1.723 173.143 174.700 0.275 0.000 1.027 294 T CA -0.768 61.460 62.100 0.214 0.000 0.988 294 T CB 1.638 70.585 68.868 0.131 0.000 1.043 294 T HN 0.466 nan 8.240 nan 0.000 0.461 295 Y N 1.817 122.185 120.300 0.112 0.000 2.526 295 Y HA 0.513 5.065 4.550 0.003 0.000 0.328 295 Y C 0.044 176.012 175.900 0.113 0.000 0.995 295 Y CA -1.091 57.087 58.100 0.130 0.000 1.304 295 Y CB 0.436 38.988 38.460 0.153 0.000 1.096 295 Y HN 1.112 nan 8.280 nan 0.000 0.499 296 E N 4.470 124.464 120.200 -0.344 0.000 2.560 296 E HA -0.150 4.201 4.350 0.002 0.000 0.158 296 E C 1.137 177.612 176.600 -0.209 0.000 1.709 296 E CA 1.631 57.788 56.400 -0.406 0.000 0.653 296 E CB -0.998 28.284 29.700 -0.695 0.000 1.090 296 E HN 1.272 nan 8.360 nan 0.000 0.355 297 G N 2.023 110.771 108.800 -0.086 0.000 3.078 297 G HA2 -0.446 3.515 3.960 0.002 0.000 0.227 297 G HA3 -0.446 3.515 3.960 0.002 0.000 0.227 297 G C 0.136 175.038 174.900 0.003 0.000 1.306 297 G CA 0.636 45.714 45.100 -0.037 0.000 0.841 297 G HN 0.797 nan 8.290 nan 0.000 0.530 298 E N 2.059 122.280 120.200 0.035 0.000 2.331 298 E HA 0.514 4.866 4.350 0.002 0.000 0.272 298 E C -0.325 176.310 176.600 0.058 0.000 1.036 298 E CA -0.630 55.813 56.400 0.072 0.000 0.864 298 E CB 0.812 30.603 29.700 0.151 0.000 1.035 298 E HN 0.403 nan 8.360 nan 0.000 0.408 299 Q N 2.533 122.339 119.800 0.011 0.000 2.288 299 Q HA 0.162 4.503 4.340 0.002 0.000 0.254 299 Q C 0.778 176.597 176.000 -0.303 0.000 0.932 299 Q CA -0.009 55.801 55.803 0.011 0.000 0.902 299 Q CB 1.582 30.399 28.738 0.132 0.000 1.203 299 Q HN 0.697 nan 8.270 nan 0.000 0.415 300 L N 0.133 121.208 121.223 -0.247 0.000 2.408 300 L HA 0.302 4.644 4.340 0.002 0.000 0.215 300 L C 0.971 177.597 176.870 -0.407 0.000 1.081 300 L CA 0.455 54.908 54.840 -0.645 0.000 0.840 300 L CB 0.285 42.249 42.059 -0.158 0.000 1.002 300 L HN 0.824 nan 8.230 nan 0.000 0.468 301 G N 0.036 108.765 108.800 -0.118 0.000 2.347 301 G HA2 -0.045 3.916 3.960 0.002 0.000 0.321 301 G HA3 -0.045 3.916 3.960 0.002 0.000 0.321 301 G C -1.661 172.915 174.900 -0.540 0.000 1.412 301 G CA -0.773 44.147 45.100 -0.301 0.000 0.990 301 G HN -0.075 nan 8.290 nan 0.000 0.637 302 Q N 0.196 119.369 119.800 -1.045 0.000 2.390 302 Q HA 0.543 4.885 4.340 0.002 0.000 0.249 302 Q C 0.317 176.097 176.000 -0.366 0.000 0.996 302 Q CA 0.491 55.638 55.803 -1.093 0.000 0.899 302 Q CB 0.741 28.581 28.738 -1.496 0.000 1.216 302 Q HN 2.467 nan 8.270 nan 0.000 0.465 303 G N 3.267 112.065 108.800 -0.003 0.000 3.225 303 G HA2 -0.200 3.762 3.960 0.002 0.000 0.686 303 G HA3 -0.200 3.762 3.960 0.002 0.000 0.686 303 G C 0.012 174.922 174.900 0.017 0.000 1.105 303 G CA -0.135 45.024 45.100 0.098 0.000 0.831 303 G HN 0.754 nan 8.290 nan 0.000 0.578 304 K N 0.493 120.894 120.400 0.001 0.000 2.127 304 K HA -0.253 4.069 4.320 0.002 0.000 0.212 304 K C 2.169 178.596 176.600 -0.290 0.000 1.050 304 K CA 2.451 58.516 56.287 -0.370 0.000 0.929 304 K CB -0.058 32.361 32.500 -0.136 0.000 0.715 304 K HN 0.555 nan 8.250 nan 0.000 0.457 305 E N 0.556 120.668 120.200 -0.148 0.000 2.051 305 E HA -0.172 4.179 4.350 0.002 0.000 0.192 305 E C 1.871 178.408 176.600 -0.105 0.000 0.991 305 E CA 0.973 57.307 56.400 -0.110 0.000 0.799 305 E CB -0.432 29.228 29.700 -0.066 0.000 0.748 305 E HN 0.419 nan 8.360 nan 0.000 0.449 306 N N 0.786 119.418 118.700 -0.113 0.000 2.166 306 N HA -0.134 4.607 4.740 0.002 0.000 0.186 306 N C 1.765 177.237 175.510 -0.065 0.000 1.019 306 N CA 1.349 54.348 53.050 -0.085 0.000 0.856 306 N CB -0.170 38.236 38.487 -0.135 0.000 0.993 306 N HN 0.125 nan 8.380 nan 0.000 0.426 307 A N 1.449 124.161 122.820 -0.181 0.000 1.898 307 A HA -0.128 4.194 4.320 0.002 0.000 0.216 307 A C 2.289 179.826 177.584 -0.079 0.000 1.181 307 A CA 1.052 52.976 52.037 -0.187 0.000 0.620 307 A CB -0.469 18.183 19.000 -0.579 0.000 0.819 307 A HN 0.206 nan 8.150 nan 0.000 0.442 308 R N -0.317 120.097 120.500 -0.142 0.000 2.073 308 R HA -0.190 4.152 4.340 0.002 0.000 0.234 308 R C 2.547 178.829 176.300 -0.030 0.000 1.134 308 R CA 2.245 58.290 56.100 -0.092 0.000 0.952 308 R CB -0.379 29.859 30.300 -0.103 0.000 0.850 308 R HN 0.475 nan 8.270 nan 0.000 0.433 309 K N 0.313 120.707 120.400 -0.010 0.000 2.063 309 K HA -0.197 4.124 4.320 0.002 0.000 0.208 309 K C 1.809 178.436 176.600 0.045 0.000 1.048 309 K CA 1.745 58.039 56.287 0.012 0.000 0.928 309 K CB -1.220 31.292 32.500 0.020 0.000 0.713 309 K HN 0.331 nan 8.250 nan 0.000 0.442 310 F N 0.860 120.775 119.950 -0.058 0.000 2.095 310 F HA -0.081 4.447 4.527 0.002 0.000 0.298 310 F C 1.896 177.673 175.800 -0.038 0.000 1.104 310 F CA 1.449 59.429 58.000 -0.034 0.000 1.232 310 F CB -0.204 38.783 39.000 -0.022 0.000 0.987 310 F HN 0.077 nan 8.300 nan 0.000 0.475 311 L N 0.127 121.365 121.223 0.026 0.000 2.362 311 L HA -0.119 4.222 4.340 0.002 0.000 0.219 311 L C 2.613 179.409 176.870 -0.122 0.000 1.134 311 L CA 1.532 56.325 54.840 -0.079 0.000 0.807 311 L CB -1.739 40.301 42.059 -0.032 0.000 0.927 311 L HN 0.288 nan 8.230 nan 0.000 0.447 312 L N -1.732 119.433 121.223 -0.097 0.000 2.044 312 L HA -0.127 4.214 4.340 0.002 0.000 0.205 312 L C 2.473 179.275 176.870 -0.113 0.000 1.075 312 L CA 2.013 56.801 54.840 -0.087 0.000 0.747 312 L CB -1.219 40.806 42.059 -0.057 0.000 0.903 312 L HN 0.265 nan 8.230 nan 0.000 0.435 313 E N 0.099 120.209 120.200 -0.151 0.000 2.021 313 E HA -0.045 4.306 4.350 0.002 0.000 0.189 313 E C 0.860 177.329 176.600 -0.218 0.000 0.980 313 E CA 0.834 57.135 56.400 -0.165 0.000 0.803 313 E CB -0.045 29.559 29.700 -0.159 0.000 0.766 313 E HN 0.644 nan 8.360 nan 0.000 0.449 314 N N 1.870 120.346 118.700 -0.372 0.000 3.103 314 N HA -0.032 4.709 4.740 0.002 0.000 0.305 314 N C 0.548 175.923 175.510 -0.224 0.000 1.232 314 N CA 0.419 53.259 53.050 -0.351 0.000 1.190 314 N CB 0.519 38.638 38.487 -0.613 0.000 1.461 314 N HN 0.281 nan 8.380 nan 0.000 0.538 315 T N -2.152 112.310 114.554 -0.153 0.000 2.721 315 T HA -0.220 4.132 4.350 0.002 0.000 0.268 315 T C 1.237 175.883 174.700 -0.090 0.000 1.038 315 T CA 1.167 63.201 62.100 -0.110 0.000 1.145 315 T CB 0.086 68.903 68.868 -0.084 0.000 0.858 315 T HN 0.186 nan 8.240 nan 0.000 0.459 316 D N 1.141 121.496 120.400 -0.076 0.000 2.106 316 D HA -0.093 4.549 4.640 0.002 0.000 0.191 316 D C 2.382 178.664 176.300 -0.030 0.000 0.997 316 D CA 1.481 55.456 54.000 -0.041 0.000 0.834 316 D CB -0.450 40.337 40.800 -0.021 0.000 0.956 316 D HN 0.372 nan 8.370 nan 0.000 0.448 317 V N 2.035 121.930 119.914 -0.032 0.000 2.214 317 V HA -0.312 3.810 4.120 0.002 0.000 0.247 317 V C 2.688 178.720 176.094 -0.103 0.000 1.051 317 V CA 2.195 64.492 62.300 -0.005 0.000 1.003 317 V CB -1.169 30.678 31.823 0.041 0.000 0.635 317 V HN 0.209 nan 8.190 nan 0.000 0.447 318 A N 0.636 123.383 122.820 -0.121 0.000 1.929 318 A HA -0.378 3.944 4.320 0.002 0.000 0.221 318 A C 2.021 179.520 177.584 -0.142 0.000 1.211 318 A CA 2.739 54.691 52.037 -0.143 0.000 0.657 318 A CB -1.001 17.928 19.000 -0.119 0.000 0.827 318 A HN 0.654 nan 8.150 nan 0.000 0.462 319 N N -0.695 117.943 118.700 -0.103 0.000 2.166 319 N HA -0.146 4.596 4.740 0.002 0.000 0.186 319 N C 1.733 177.192 175.510 -0.085 0.000 1.019 319 N CA 1.473 54.470 53.050 -0.088 0.000 0.856 319 N CB -0.432 38.019 38.487 -0.060 0.000 0.993 319 N HN 0.809 nan 8.380 nan 0.000 0.426 320 E N 0.513 120.675 120.200 -0.063 0.000 2.152 320 E HA -0.042 4.310 4.350 0.002 0.000 0.192 320 E C 1.880 178.426 176.600 -0.090 0.000 0.983 320 E CA 0.432 56.819 56.400 -0.022 0.000 0.818 320 E CB 0.062 29.812 29.700 0.082 0.000 0.758 320 E HN 0.302 nan 8.360 nan 0.000 0.467 321 I N 0.911 121.342 120.570 -0.230 0.000 2.233 321 I HA -0.219 3.953 4.170 0.002 0.000 0.243 321 I C 2.648 178.564 176.117 -0.336 0.000 1.093 321 I CA 1.162 62.242 61.300 -0.366 0.000 1.380 321 I CB -0.314 37.396 38.000 -0.483 0.000 1.067 321 I HN 0.206 nan 8.210 nan 0.000 0.413 322 E N 1.407 121.458 120.200 -0.248 0.000 2.058 322 E HA -0.335 4.016 4.350 0.002 0.000 0.194 322 E C 2.133 178.612 176.600 -0.201 0.000 0.997 322 E CA 1.697 57.966 56.400 -0.218 0.000 0.801 322 E CB 0.065 29.671 29.700 -0.157 0.000 0.746 322 E HN 0.122 nan 8.360 nan 0.000 0.450 323 K N 1.152 121.464 120.400 -0.146 0.000 2.020 323 K HA -0.179 4.142 4.320 0.002 0.000 0.212 323 K C 1.959 178.493 176.600 -0.109 0.000 1.050 323 K CA 1.952 58.182 56.287 -0.095 0.000 0.929 323 K CB -0.101 32.372 32.500 -0.046 0.000 0.714 323 K HN 0.025 nan 8.250 nan 0.000 0.443 324 K N -0.122 120.187 120.400 -0.151 0.000 2.057 324 K HA -0.086 4.236 4.320 0.002 0.000 0.207 324 K C 2.184 178.535 176.600 -0.415 0.000 1.049 324 K CA 1.760 57.953 56.287 -0.157 0.000 0.931 324 K CB -0.229 32.210 32.500 -0.102 0.000 0.714 324 K HN 0.200 nan 8.250 nan 0.000 0.440 325 I N 1.355 121.514 120.570 -0.685 0.000 2.252 325 I HA -0.260 3.911 4.170 0.002 0.000 0.245 325 I C 2.869 178.843 176.117 -0.238 0.000 1.102 325 I CA 1.419 62.355 61.300 -0.606 0.000 1.385 325 I CB -0.491 37.171 38.000 -0.563 0.000 1.064 325 I HN 0.186 nan 8.210 nan 0.000 0.414 326 K N 1.046 121.334 120.400 -0.186 0.000 2.026 326 K HA -0.203 4.118 4.320 0.002 0.000 0.208 326 K C 1.825 178.404 176.600 -0.036 0.000 1.048 326 K CA 1.810 58.038 56.287 -0.099 0.000 0.929 326 K CB -1.142 31.304 32.500 -0.089 0.000 0.713 326 K HN 0.485 nan 8.250 nan 0.000 0.439 327 E N -0.046 120.146 120.200 -0.015 0.000 2.085 327 E HA -0.190 4.161 4.350 0.002 0.000 0.194 327 E C 2.224 178.870 176.600 0.076 0.000 0.994 327 E CA 1.420 57.841 56.400 0.035 0.000 0.801 327 E CB -0.067 29.667 29.700 0.057 0.000 0.743 327 E HN 0.584 nan 8.360 nan 0.000 0.453 328 K N 0.320 120.798 120.400 0.130 0.000 2.515 328 K HA -0.122 4.199 4.320 0.002 0.000 0.196 328 K C 0.774 177.466 176.600 0.152 0.000 1.038 328 K CA 0.723 57.130 56.287 0.200 0.000 0.967 328 K CB 0.286 33.037 32.500 0.419 0.000 0.780 328 K HN 0.014 nan 8.250 nan 0.000 0.483 329 L N -1.907 119.369 121.223 0.089 0.000 3.467 329 L HA 0.315 4.656 4.340 0.002 0.000 0.315 329 L C -0.133 176.758 176.870 0.035 0.000 1.184 329 L CA 0.282 55.165 54.840 0.072 0.000 1.124 329 L CB 1.736 43.827 42.059 0.054 0.000 1.585 329 L HN 0.089 nan 8.230 nan 0.000 0.617 330 G N 0.589 109.399 108.800 0.018 0.000 3.220 330 G HA2 0.338 4.300 3.960 0.002 0.000 0.636 330 G HA3 0.338 4.300 3.960 0.002 0.000 0.636 330 G C -0.335 174.556 174.900 -0.015 0.000 1.226 330 G CA -0.495 44.608 45.100 0.004 0.000 1.177 330 G HN 0.294 nan 8.290 nan 0.000 0.527 331 I N 0.000 120.560 120.570 -0.017 0.000 2.984 331 I HA 0.000 4.171 4.170 0.002 0.000 0.288 331 I CA 0.000 61.282 61.300 -0.030 0.000 1.566 331 I CB 0.000 37.985 38.000 -0.025 0.000 1.214 331 I HN 0.000 nan 8.210 nan 0.000 0.494