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 1cg6_1_A DATA FIRST_RESID 9 DATA SEQUENCE AVKIGIIGGT GLDDPEILEG RTEKYVDTPF GKPSDALILG KIKNVDCVLL DATA SEQUENCE ARHGRQHTIM PSKVNYQANI WALKEEGCTH VIVTTACGSL REEIQPGDIV DATA SEQUENCE IIDQFIDRTT MRPQSFYDGS HSCARGVCHI PMAEPFCPKT REVLIETAKK DATA SEQUENCE LGLRCHSKGT MVTIEGPRFS SRAESFMFRT WGADVINMTT VPEVVLAKEA DATA SEQUENCE GICYASIAMA TDYDCWXXXX XAVSVDRVLK TLKENANKAK SLLLTTIPQI DATA SEQUENCE GSTEWSETLH NLKNMAQFSV LLP 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.612 177.584 0.047 0.000 1.274 9 A CA 0.000 52.067 52.037 0.050 0.000 0.836 9 A CB 0.000 19.016 19.000 0.026 0.000 0.831 10 V N -0.747 119.179 119.914 0.020 0.000 2.881 10 V HA 0.948 5.068 4.120 -0.000 0.000 0.316 10 V C -0.289 175.779 176.094 -0.042 0.000 1.070 10 V CA -0.810 61.479 62.300 -0.018 0.000 0.976 10 V CB 1.819 33.551 31.823 -0.151 0.000 1.038 10 V HN 1.131 nan 8.190 nan 0.000 0.446 11 K N 3.298 123.678 120.400 -0.034 0.000 2.601 11 K HA 0.560 4.879 4.320 -0.000 0.000 0.249 11 K C -1.574 175.001 176.600 -0.043 0.000 0.966 11 K CA -0.723 55.539 56.287 -0.043 0.000 0.827 11 K CB 1.654 34.136 32.500 -0.030 0.000 1.178 11 K HN 0.759 nan 8.250 nan 0.000 0.437 12 I N 3.534 124.060 120.570 -0.074 0.000 2.304 12 I HA 0.277 4.447 4.170 -0.000 0.000 0.291 12 I C 0.873 176.963 176.117 -0.045 0.000 1.018 12 I CA -0.382 60.875 61.300 -0.071 0.000 1.260 12 I CB 0.653 38.580 38.000 -0.121 0.000 1.390 12 I HN 0.706 nan 8.210 nan 0.000 0.475 13 G N 7.087 115.873 108.800 -0.024 0.000 2.395 13 G HA2 0.666 4.626 3.960 -0.000 0.000 0.283 13 G HA3 0.666 4.626 3.960 -0.000 0.000 0.283 13 G C -0.472 174.413 174.900 -0.025 0.000 1.178 13 G CA -0.427 44.661 45.100 -0.019 0.000 0.837 13 G HN 0.557 nan 8.290 nan 0.000 0.518 14 I N 2.077 122.632 120.570 -0.026 0.000 2.468 14 I HA 0.292 4.462 4.170 -0.000 0.000 0.285 14 I C -0.541 175.564 176.117 -0.019 0.000 1.039 14 I CA -0.488 60.794 61.300 -0.030 0.000 1.074 14 I CB 2.111 40.091 38.000 -0.033 0.000 1.228 14 I HN 0.218 nan 8.210 nan 0.000 0.436 15 I N 5.446 126.009 120.570 -0.012 0.000 2.328 15 I HA 0.375 4.545 4.170 -0.000 0.000 0.287 15 I C 0.747 176.865 176.117 0.001 0.000 1.012 15 I CA -0.363 60.936 61.300 -0.002 0.000 1.195 15 I CB 1.508 39.524 38.000 0.027 0.000 1.350 15 I HN 0.619 nan 8.210 nan 0.000 0.464 16 G N 4.321 113.122 108.800 0.002 0.000 2.338 16 G HA2 0.523 4.483 3.960 -0.000 0.000 0.298 16 G HA3 0.523 4.483 3.960 -0.000 0.000 0.298 16 G C 0.274 175.208 174.900 0.057 0.000 1.140 16 G CA -0.297 44.817 45.100 0.024 0.000 0.860 16 G HN 0.714 nan 8.290 nan 0.000 0.470 17 G N 0.451 109.305 108.800 0.089 0.000 2.494 17 G HA2 0.427 4.387 3.960 -0.000 0.000 0.270 17 G HA3 0.427 4.387 3.960 -0.000 0.000 0.270 17 G C 0.287 175.317 174.900 0.216 0.000 1.423 17 G CA -0.360 44.840 45.100 0.167 0.000 1.055 17 G HN 0.621 nan 8.290 nan 0.000 0.536 18 T N 0.485 115.189 114.554 0.250 0.000 2.793 18 T HA 0.375 4.725 4.350 -0.000 0.000 0.289 18 T C 1.394 176.162 174.700 0.114 0.000 0.956 18 T CA 1.299 63.524 62.100 0.209 0.000 1.177 18 T CB 0.223 69.168 68.868 0.128 0.000 0.897 18 T HN 1.720 nan 8.240 nan 0.000 0.533 19 G N 3.372 112.234 108.800 0.103 0.000 2.258 19 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.274 19 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.274 19 G C 0.351 175.280 174.900 0.049 0.000 1.021 19 G CA 0.112 45.245 45.100 0.055 0.000 0.798 19 G HN 0.741 nan 8.290 nan 0.000 0.507 20 L N 0.008 121.269 121.223 0.063 0.000 3.431 20 L HA 0.291 4.631 4.340 -0.000 0.000 0.316 20 L C -0.237 176.657 176.870 0.040 0.000 1.305 20 L CA 0.106 54.973 54.840 0.045 0.000 0.995 20 L CB 0.743 42.830 42.059 0.047 0.000 1.411 20 L HN 0.235 nan 8.230 nan 0.000 0.610 21 D N -2.002 118.425 120.400 0.044 0.000 2.943 21 D HA 0.125 4.765 4.640 -0.000 0.000 0.347 21 D C -0.204 176.108 176.300 0.020 0.000 1.305 21 D CA -0.393 53.626 54.000 0.032 0.000 0.870 21 D CB 0.431 41.258 40.800 0.044 0.000 1.081 21 D HN -0.065 nan 8.370 nan 0.000 0.492 22 D N 1.755 122.163 120.400 0.013 0.000 2.339 22 D HA 0.131 4.771 4.640 -0.000 0.000 0.241 22 D C -1.055 175.244 176.300 -0.001 0.000 1.183 22 D CA -2.021 51.983 54.000 0.008 0.000 0.859 22 D CB 1.635 42.439 40.800 0.007 0.000 1.067 22 D HN -0.008 nan 8.370 nan 0.000 0.484 23 P HA -0.112 nan 4.420 nan 0.000 0.223 23 P C 0.465 177.758 177.300 -0.010 0.000 1.151 23 P CA 0.589 63.683 63.100 -0.011 0.000 0.787 23 P CB 0.415 32.107 31.700 -0.014 0.000 0.788 24 E N -0.205 119.991 120.200 -0.006 0.000 2.515 24 E HA -0.050 4.300 4.350 -0.000 0.000 0.201 24 E C 1.767 178.362 176.600 -0.008 0.000 1.071 24 E CA 0.097 56.493 56.400 -0.006 0.000 0.880 24 E CB -0.724 28.974 29.700 -0.003 0.000 0.828 24 E HN 0.429 nan 8.360 nan 0.000 0.540 25 I N 0.081 120.646 120.570 -0.009 0.000 2.761 25 I HA -0.067 4.103 4.170 -0.000 0.000 0.261 25 I C 0.324 176.433 176.117 -0.014 0.000 1.198 25 I CA 0.376 61.669 61.300 -0.011 0.000 1.482 25 I CB 0.375 38.367 38.000 -0.012 0.000 1.100 25 I HN -0.060 nan 8.210 nan 0.000 0.445 26 L N 1.168 122.381 121.223 -0.016 0.000 2.331 26 L HA 0.418 4.758 4.340 -0.000 0.000 0.275 26 L C -0.221 176.640 176.870 -0.015 0.000 1.022 26 L CA -0.633 54.196 54.840 -0.018 0.000 0.812 26 L CB 1.486 43.532 42.059 -0.022 0.000 1.257 26 L HN -0.010 nan 8.230 nan 0.000 0.435 27 E N 0.606 120.798 120.200 -0.014 0.000 2.222 27 E HA 0.383 4.733 4.350 -0.000 0.000 0.272 27 E C 0.271 176.864 176.600 -0.012 0.000 0.982 27 E CA -0.312 56.081 56.400 -0.011 0.000 0.842 27 E CB 1.668 31.362 29.700 -0.010 0.000 1.144 27 E HN 0.837 nan 8.360 nan 0.000 0.397 28 G N 2.570 111.364 108.800 -0.010 0.000 2.295 28 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.287 28 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.287 28 G C -0.039 174.854 174.900 -0.011 0.000 1.055 28 G CA 0.222 45.316 45.100 -0.009 0.000 0.922 28 G HN 0.397 nan 8.290 nan 0.000 0.503 29 R N -0.152 120.341 120.500 -0.012 0.000 2.590 29 R HA 0.489 4.829 4.340 -0.000 0.000 0.274 29 R C -0.148 176.143 176.300 -0.015 0.000 1.061 29 R CA 0.552 56.642 56.100 -0.016 0.000 1.081 29 R CB 0.629 30.919 30.300 -0.017 0.000 0.984 29 R HN 0.203 nan 8.270 nan 0.000 0.448 30 T N 1.629 116.170 114.554 -0.020 0.000 3.109 30 T HA 0.095 4.445 4.350 -0.000 0.000 0.311 30 T C -0.876 173.804 174.700 -0.033 0.000 1.011 30 T CA -0.759 61.330 62.100 -0.018 0.000 1.026 30 T CB 1.803 70.663 68.868 -0.012 0.000 1.047 30 T HN 0.535 nan 8.240 nan 0.000 0.448 31 E N 2.491 122.670 120.200 -0.035 0.000 2.354 31 E HA 0.391 4.740 4.350 -0.000 0.000 0.269 31 E C -0.574 175.987 176.600 -0.065 0.000 1.036 31 E CA -0.487 55.867 56.400 -0.076 0.000 0.876 31 E CB 0.677 30.341 29.700 -0.061 0.000 1.009 31 E HN 0.489 nan 8.360 nan 0.000 0.416 32 K N 4.365 124.685 120.400 -0.134 0.000 2.651 32 K HA 0.140 4.460 4.320 -0.000 0.000 0.259 32 K C -1.956 174.577 176.600 -0.111 0.000 1.017 32 K CA -0.509 55.740 56.287 -0.062 0.000 0.897 32 K CB 0.615 33.098 32.500 -0.029 0.000 1.262 32 K HN 0.440 nan 8.250 nan 0.000 0.460 33 Y N 2.574 122.879 120.300 0.008 0.000 2.316 33 Y HA 0.296 4.846 4.550 -0.000 0.000 0.331 33 Y C 0.596 176.505 175.900 0.015 0.000 1.083 33 Y CA -0.171 57.934 58.100 0.010 0.000 1.206 33 Y CB 1.419 39.883 38.460 0.007 0.000 1.195 33 Y HN 0.316 nan 8.280 nan 0.000 0.497 34 V N -0.440 119.571 119.914 0.161 0.000 3.141 34 V HA 0.683 4.802 4.120 -0.000 0.000 0.312 34 V C -1.160 175.002 176.094 0.114 0.000 1.157 34 V CA -0.843 61.526 62.300 0.115 0.000 1.041 34 V CB 2.438 34.312 31.823 0.085 0.000 1.071 34 V HN 0.612 nan 8.190 nan 0.000 0.441 35 D N 0.149 120.608 120.400 0.097 0.000 2.490 35 D HA 0.780 5.420 4.640 -0.000 0.000 0.232 35 D C -0.835 175.523 176.300 0.096 0.000 1.053 35 D CA 0.247 54.295 54.000 0.080 0.000 0.914 35 D CB 2.699 43.528 40.800 0.048 0.000 1.431 35 D HN 1.183 nan 8.370 nan 0.000 0.483 36 T N -1.654 112.938 114.554 0.063 0.000 2.883 36 T HA 0.509 4.859 4.350 -0.000 0.000 0.296 36 T C -2.302 172.301 174.700 -0.163 0.000 1.117 36 T CA -1.526 60.587 62.100 0.022 0.000 1.006 36 T CB 1.893 70.830 68.868 0.114 0.000 1.191 36 T HN -0.029 nan 8.240 nan 0.000 0.508 37 P HA 0.137 nan 4.420 nan 0.000 0.225 37 P C 0.346 177.207 177.300 -0.732 0.000 1.148 37 P CA 0.739 63.482 63.100 -0.595 0.000 0.779 37 P CB -0.158 30.979 31.700 -0.937 0.000 0.780 38 F N -1.517 118.183 119.950 -0.415 0.000 2.664 38 F HA 0.428 4.955 4.527 -0.000 0.000 0.303 38 F C 1.595 177.329 175.800 -0.110 0.000 1.092 38 F CA 0.434 58.266 58.000 -0.279 0.000 1.305 38 F CB -0.098 38.722 39.000 -0.300 0.000 1.054 38 F HN -0.075 nan 8.300 nan 0.000 0.565 39 G N 0.482 109.294 108.800 0.021 0.000 2.466 39 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.316 39 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.316 39 G C -0.927 174.001 174.900 0.047 0.000 1.270 39 G CA -1.278 43.841 45.100 0.032 0.000 0.982 39 G HN 0.057 nan 8.290 nan 0.000 0.506 40 K N 1.243 121.668 120.400 0.042 0.000 2.218 40 K HA 0.493 4.813 4.320 -0.000 0.000 0.276 40 K C -2.199 174.430 176.600 0.047 0.000 1.022 40 K CA -1.228 55.092 56.287 0.054 0.000 0.946 40 K CB 1.122 33.653 32.500 0.052 0.000 1.000 40 K HN 0.252 nan 8.250 nan 0.000 0.468 41 P HA 0.075 nan 4.420 nan 0.000 0.274 41 P C 0.195 177.494 177.300 -0.002 0.000 1.256 41 P CA -0.243 62.871 63.100 0.024 0.000 0.795 41 P CB 0.690 32.410 31.700 0.034 0.000 1.038 42 S N -1.051 114.618 115.700 -0.052 0.000 2.392 42 S HA -0.135 4.335 4.470 -0.000 0.000 0.232 42 S C 0.702 175.289 174.600 -0.021 0.000 1.041 42 S CA 1.650 59.808 58.200 -0.069 0.000 1.026 42 S CB -0.456 62.663 63.200 -0.135 0.000 0.845 42 S HN 0.630 nan 8.310 nan 0.000 0.465 43 D N -2.248 118.142 120.400 -0.018 0.000 2.851 43 D HA 0.515 5.155 4.640 -0.000 0.000 0.339 43 D C -1.289 174.941 176.300 -0.116 0.000 1.347 43 D CA -0.232 53.762 54.000 -0.010 0.000 0.888 43 D CB 0.976 41.755 40.800 -0.034 0.000 1.431 43 D HN 0.118 nan 8.370 nan 0.000 0.509 44 A N 0.609 123.211 122.820 -0.364 0.000 2.445 44 A HA 0.482 4.802 4.320 -0.000 0.000 0.242 44 A C 0.175 177.577 177.584 -0.304 0.000 1.075 44 A CA -0.009 51.646 52.037 -0.637 0.000 0.777 44 A CB 0.002 18.254 19.000 -1.248 0.000 1.013 44 A HN 0.402 nan 8.150 nan 0.000 0.493 45 L N 2.224 123.312 121.223 -0.225 0.000 2.371 45 L HA 0.283 4.623 4.340 -0.000 0.000 0.272 45 L C -0.402 176.391 176.870 -0.128 0.000 1.124 45 L CA -0.479 54.284 54.840 -0.127 0.000 0.816 45 L CB 0.662 42.676 42.059 -0.076 0.000 1.129 45 L HN 0.471 nan 8.230 nan 0.000 0.448 46 I N 4.444 124.959 120.570 -0.091 0.000 2.354 46 I HA 0.263 4.433 4.170 -0.000 0.000 0.286 46 I C -0.200 175.886 176.117 -0.052 0.000 1.007 46 I CA -0.600 60.656 61.300 -0.073 0.000 1.167 46 I CB 1.256 39.218 38.000 -0.063 0.000 1.320 46 I HN 0.328 nan 8.210 nan 0.000 0.458 47 L N 5.965 127.162 121.223 -0.045 0.000 2.305 47 L HA 0.816 5.156 4.340 -0.000 0.000 0.281 47 L C 0.770 177.624 176.870 -0.028 0.000 1.085 47 L CA 0.417 55.236 54.840 -0.034 0.000 0.813 47 L CB 1.204 43.246 42.059 -0.029 0.000 1.157 47 L HN 0.806 nan 8.230 nan 0.000 0.436 48 G N 2.510 111.294 108.800 -0.027 0.000 2.494 48 G HA2 0.552 4.512 3.960 -0.000 0.000 0.308 48 G HA3 0.552 4.512 3.960 -0.000 0.000 0.308 48 G C -1.522 173.364 174.900 -0.024 0.000 1.263 48 G CA -0.670 44.416 45.100 -0.023 0.000 0.840 48 G HN 0.343 nan 8.290 nan 0.000 0.479 49 K N -0.840 119.547 120.400 -0.021 0.000 2.512 49 K HA 0.659 4.979 4.320 -0.000 0.000 0.263 49 K C -1.467 175.120 176.600 -0.022 0.000 0.966 49 K CA -0.753 55.521 56.287 -0.022 0.000 0.851 49 K CB 2.976 35.465 32.500 -0.018 0.000 1.395 49 K HN 0.325 nan 8.250 nan 0.000 0.440 50 I N 3.161 123.717 120.570 -0.024 0.000 2.476 50 I HA 0.194 4.364 4.170 -0.000 0.000 0.281 50 I C 0.001 176.106 176.117 -0.019 0.000 1.040 50 I CA -0.536 60.751 61.300 -0.022 0.000 1.094 50 I CB 1.188 39.172 38.000 -0.027 0.000 1.219 50 I HN 0.626 nan 8.210 nan 0.000 0.450 51 K N 3.463 123.855 120.400 -0.014 0.000 2.075 51 K HA -0.258 4.062 4.320 -0.000 0.000 0.144 51 K C 0.323 176.917 176.600 -0.011 0.000 1.038 51 K CA 1.382 57.663 56.287 -0.011 0.000 0.321 51 K CB -0.790 31.704 32.500 -0.009 0.000 0.709 51 K HN 0.594 nan 8.250 nan 0.000 0.762 52 N N 1.048 119.742 118.700 -0.010 0.000 2.203 52 N HA 0.130 4.870 4.740 -0.000 0.000 0.207 52 N C -0.504 174.997 175.510 -0.014 0.000 1.130 52 N CA 0.201 53.245 53.050 -0.009 0.000 0.861 52 N CB 0.566 39.051 38.487 -0.004 0.000 1.005 52 N HN 0.117 nan 8.380 nan 0.000 0.507 53 V N 1.672 121.573 119.914 -0.022 0.000 2.407 53 V HA 0.169 4.289 4.120 -0.000 0.000 0.278 53 V C 0.126 176.198 176.094 -0.036 0.000 1.037 53 V CA -0.930 61.349 62.300 -0.034 0.000 0.900 53 V CB 1.635 33.427 31.823 -0.051 0.000 0.983 53 V HN 0.010 nan 8.190 nan 0.000 0.459 54 D N 3.119 123.498 120.400 -0.036 0.000 2.390 54 D HA 0.328 4.968 4.640 -0.000 0.000 0.249 54 D C -0.322 175.952 176.300 -0.043 0.000 1.144 54 D CA 0.187 54.167 54.000 -0.034 0.000 0.880 54 D CB 1.238 42.021 40.800 -0.028 0.000 1.182 54 D HN 0.556 nan 8.370 nan 0.000 0.451 55 C N 1.425 120.701 119.300 -0.039 0.000 2.889 55 C HA 0.640 5.099 4.460 -0.000 0.000 0.307 55 C C -0.317 174.651 174.990 -0.037 0.000 1.251 55 C CA -0.707 58.286 59.018 -0.042 0.000 1.593 55 C CB 2.088 29.802 27.740 -0.043 0.000 2.104 55 C HN 0.350 nan 8.230 nan 0.000 0.476 56 V N 2.635 122.527 119.914 -0.037 0.000 2.524 56 V HA 0.476 4.595 4.120 -0.000 0.000 0.297 56 V C -0.722 175.352 176.094 -0.035 0.000 1.035 56 V CA -0.283 61.996 62.300 -0.036 0.000 0.867 56 V CB 1.353 33.156 31.823 -0.033 0.000 1.004 56 V HN 0.679 nan 8.190 nan 0.000 0.426 57 L N 5.863 127.063 121.223 -0.038 0.000 2.322 57 L HA 0.872 5.211 4.340 -0.000 0.000 0.279 57 L C -1.013 175.830 176.870 -0.044 0.000 1.036 57 L CA -0.289 54.529 54.840 -0.037 0.000 0.807 57 L CB 1.554 43.592 42.059 -0.034 0.000 1.226 57 L HN 0.642 nan 8.230 nan 0.000 0.433 58 L N 4.757 125.958 121.223 -0.038 0.000 2.464 58 L HA 0.795 5.135 4.340 -0.000 0.000 0.266 58 L C -0.936 175.909 176.870 -0.043 0.000 0.965 58 L CA -0.375 54.437 54.840 -0.046 0.000 0.833 58 L CB 1.813 43.849 42.059 -0.040 0.000 1.296 58 L HN 0.740 nan 8.230 nan 0.000 0.405 59 A N 4.814 127.606 122.820 -0.048 0.000 2.310 59 A HA 0.387 4.707 4.320 -0.000 0.000 0.300 59 A C 1.185 178.713 177.584 -0.092 0.000 1.269 59 A CA -0.173 51.841 52.037 -0.038 0.000 0.909 59 A CB 0.043 19.036 19.000 -0.013 0.000 1.144 59 A HN 0.965 nan 8.150 nan 0.000 0.540 60 R N 1.501 121.919 120.500 -0.136 0.000 2.103 60 R HA -0.170 4.170 4.340 -0.000 0.000 0.242 60 R C 0.514 176.513 176.300 -0.501 0.000 1.142 60 R CA 1.936 57.842 56.100 -0.324 0.000 0.960 60 R CB -0.133 29.938 30.300 -0.380 0.000 0.858 60 R HN 0.911 nan 8.270 nan 0.000 0.439 61 H N -1.002 117.954 119.070 -0.190 0.000 2.520 61 H HA 0.246 4.802 4.556 -0.000 0.000 0.284 61 H C 0.565 175.765 175.328 -0.213 0.000 1.037 61 H CA 0.632 56.494 56.048 -0.310 0.000 1.168 61 H CB 0.625 29.956 29.762 -0.718 0.000 1.497 61 H HN 0.486 nan 8.280 nan 0.000 0.547 62 G N 1.140 109.908 108.800 -0.054 0.000 2.712 62 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.686 62 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.686 62 G C 0.558 175.475 174.900 0.028 0.000 1.321 62 G CA -0.406 44.688 45.100 -0.011 0.000 0.813 62 G HN 0.336 nan 8.290 nan 0.000 0.599 63 R N -0.021 120.499 120.500 0.033 0.000 2.127 63 R HA -0.101 4.239 4.340 -0.000 0.000 0.238 63 R C 2.282 178.624 176.300 0.070 0.000 1.134 63 R CA 2.087 58.214 56.100 0.045 0.000 0.975 63 R CB -0.073 30.248 30.300 0.035 0.000 0.865 63 R HN 0.686 nan 8.270 nan 0.000 0.447 64 Q N -0.809 119.036 119.800 0.075 0.000 2.220 64 Q HA 0.011 4.351 4.340 -0.000 0.000 0.205 64 Q C -0.866 175.225 176.000 0.151 0.000 0.865 64 Q CA -0.140 55.717 55.803 0.090 0.000 0.960 64 Q CB 0.348 29.126 28.738 0.066 0.000 1.097 64 Q HN 0.355 nan 8.270 nan 0.000 0.493 65 H N 0.483 119.580 119.070 0.045 0.000 2.631 65 H HA -0.185 4.371 4.556 -0.000 0.000 0.322 65 H C 0.076 175.421 175.328 0.029 0.000 1.035 65 H CA 0.882 56.958 56.048 0.048 0.000 1.070 65 H CB -0.615 29.149 29.762 0.002 0.000 1.622 65 H HN 0.365 nan 8.280 nan 0.000 0.373 66 T N 0.591 115.185 114.554 0.067 0.000 3.043 66 T HA 0.316 4.666 4.350 -0.000 0.000 0.272 66 T C 0.590 175.307 174.700 0.029 0.000 0.990 66 T CA 0.040 62.179 62.100 0.065 0.000 0.897 66 T CB 0.516 69.412 68.868 0.047 0.000 1.111 66 T HN 0.348 nan 8.240 nan 0.000 0.529 67 I N 3.423 123.985 120.570 -0.013 0.000 2.389 67 I HA 0.452 4.621 4.170 -0.000 0.000 0.288 67 I C 0.265 176.416 176.117 0.056 0.000 0.999 67 I CA -1.325 59.974 61.300 -0.000 0.000 1.129 67 I CB 1.846 39.818 38.000 -0.047 0.000 1.288 67 I HN 0.269 nan 8.210 nan 0.000 0.444 68 M N 6.472 126.102 119.600 0.050 0.000 2.241 68 M HA 0.391 4.871 4.480 -0.000 0.000 0.335 68 M C -2.020 174.341 176.300 0.102 0.000 1.122 68 M CA -0.805 54.537 55.300 0.069 0.000 1.164 68 M CB 0.470 33.092 32.600 0.037 0.000 1.459 68 M HN 0.152 nan 8.290 nan 0.000 0.461 69 P HA -0.162 nan 4.420 nan 0.000 0.218 69 P C 1.122 178.524 177.300 0.170 0.000 1.154 69 P CA 1.831 65.046 63.100 0.192 0.000 0.872 69 P CB 0.033 31.837 31.700 0.172 0.000 0.790 70 S N -1.057 114.708 115.700 0.109 0.000 2.423 70 S HA -0.078 4.392 4.470 -0.000 0.000 0.231 70 S C 1.486 176.138 174.600 0.086 0.000 1.014 70 S CA 1.082 59.342 58.200 0.099 0.000 0.965 70 S CB -0.446 62.787 63.200 0.056 0.000 0.785 70 S HN 0.229 nan 8.310 nan 0.000 0.495 71 K N 1.133 121.559 120.400 0.043 0.000 2.374 71 K HA 0.245 4.565 4.320 -0.000 0.000 0.196 71 K C 0.074 176.630 176.600 -0.075 0.000 1.023 71 K CA 0.030 56.318 56.287 0.001 0.000 1.103 71 K CB 0.081 32.580 32.500 -0.001 0.000 0.848 71 K HN 0.193 nan 8.250 nan 0.000 0.528 72 V N 3.291 123.100 119.914 -0.175 0.000 2.599 72 V HA -0.046 4.074 4.120 -0.000 0.000 0.300 72 V C 0.848 176.658 176.094 -0.474 0.000 1.034 72 V CA -0.227 61.798 62.300 -0.459 0.000 1.115 72 V CB 0.382 31.667 31.823 -0.896 0.000 0.934 72 V HN 0.217 nan 8.190 nan 0.000 0.485 73 N N 4.020 122.522 118.700 -0.329 0.000 2.968 73 N HA 0.113 4.853 4.740 -0.000 0.000 0.271 73 N C 0.664 176.055 175.510 -0.198 0.000 1.174 73 N CA 0.039 52.986 53.050 -0.171 0.000 1.096 73 N CB -0.119 38.325 38.487 -0.071 0.000 1.403 73 N HN 0.612 nan 8.380 nan 0.000 0.522 74 Y N 0.921 121.165 120.300 -0.094 0.000 2.207 74 Y HA -0.227 4.322 4.550 -0.000 0.000 0.287 74 Y C 2.232 178.053 175.900 -0.132 0.000 1.156 74 Y CA 1.347 59.374 58.100 -0.121 0.000 1.182 74 Y CB 0.002 38.359 38.460 -0.171 0.000 0.979 74 Y HN 0.478 nan 8.280 nan 0.000 0.521 75 Q N -0.325 119.447 119.800 -0.047 0.000 2.050 75 Q HA -0.197 4.142 4.340 -0.000 0.000 0.202 75 Q C 2.644 178.703 176.000 0.097 0.000 0.980 75 Q CA 1.498 57.194 55.803 -0.178 0.000 0.840 75 Q CB -0.420 28.058 28.738 -0.434 0.000 0.898 75 Q HN 0.538 nan 8.270 nan 0.000 0.424 76 A N 1.281 124.159 122.820 0.095 0.000 1.902 76 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 76 A C 1.764 179.449 177.584 0.169 0.000 1.181 76 A CA 1.616 53.753 52.037 0.167 0.000 0.623 76 A CB -0.526 18.536 19.000 0.105 0.000 0.818 76 A HN 0.289 nan 8.150 nan 0.000 0.443 77 N N 0.336 119.087 118.700 0.084 0.000 2.058 77 N HA -0.117 4.622 4.740 -0.000 0.000 0.191 77 N C 1.561 177.142 175.510 0.118 0.000 1.037 77 N CA 1.542 54.629 53.050 0.062 0.000 0.848 77 N CB -0.390 38.088 38.487 -0.015 0.000 1.021 77 N HN 0.375 nan 8.380 nan 0.000 0.422 78 I N -0.015 120.657 120.570 0.170 0.000 2.252 78 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 78 I C 2.288 178.535 176.117 0.216 0.000 1.102 78 I CA 0.645 62.067 61.300 0.204 0.000 1.385 78 I CB -1.035 37.118 38.000 0.255 0.000 1.064 78 I HN 0.352 nan 8.210 nan 0.000 0.414 79 W N 2.216 123.577 121.300 0.101 0.000 2.358 79 W HA -0.219 4.440 4.660 -0.000 0.000 0.303 79 W C 2.532 179.037 176.519 -0.023 0.000 1.208 79 W CA 2.186 59.505 57.345 -0.044 0.000 1.274 79 W CB -0.087 29.364 29.460 -0.016 0.000 1.138 79 W HN 0.143 nan 8.180 nan 0.000 0.515 80 A N 0.699 123.661 122.820 0.236 0.000 1.902 80 A HA -0.194 4.125 4.320 -0.000 0.000 0.217 80 A C 2.203 179.793 177.584 0.010 0.000 1.181 80 A CA 1.777 53.889 52.037 0.126 0.000 0.623 80 A CB -1.129 17.944 19.000 0.120 0.000 0.818 80 A HN 0.340 nan 8.150 nan 0.000 0.443 81 L N -0.998 120.228 121.223 0.005 0.000 2.056 81 L HA -0.164 4.175 4.340 -0.000 0.000 0.207 81 L C 2.592 179.412 176.870 -0.082 0.000 1.078 81 L CA 1.747 56.572 54.840 -0.025 0.000 0.749 81 L CB -0.396 41.666 42.059 0.004 0.000 0.901 81 L HN 0.359 nan 8.230 nan 0.000 0.433 82 K N 0.845 121.157 120.400 -0.146 0.000 2.057 82 K HA -0.242 4.077 4.320 -0.000 0.000 0.207 82 K C 1.967 178.401 176.600 -0.276 0.000 1.049 82 K CA 1.560 57.702 56.287 -0.242 0.000 0.931 82 K CB -0.104 32.159 32.500 -0.395 0.000 0.714 82 K HN 0.061 nan 8.250 nan 0.000 0.440 83 E N 0.427 120.440 120.200 -0.312 0.000 2.204 83 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 83 E C 1.434 177.962 176.600 -0.120 0.000 0.989 83 E CA 1.166 57.423 56.400 -0.238 0.000 0.824 83 E CB -0.109 29.488 29.700 -0.172 0.000 0.756 83 E HN 0.374 nan 8.360 nan 0.000 0.477 84 E N -1.072 119.074 120.200 -0.090 0.000 2.482 84 E HA 0.067 4.416 4.350 -0.000 0.000 0.196 84 E C 0.866 177.430 176.600 -0.060 0.000 1.047 84 E CA 0.838 57.204 56.400 -0.056 0.000 0.869 84 E CB 0.047 29.723 29.700 -0.040 0.000 0.836 84 E HN 0.322 nan 8.360 nan 0.000 0.520 85 G N -0.943 107.808 108.800 -0.081 0.000 2.148 85 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.203 85 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.203 85 G C 0.232 175.096 174.900 -0.059 0.000 0.993 85 G CA -0.115 44.944 45.100 -0.069 0.000 0.661 85 G HN 0.258 nan 8.290 nan 0.000 0.518 86 C N 1.933 121.196 119.300 -0.062 0.000 2.648 86 C HA 0.489 4.949 4.460 -0.000 0.000 0.419 86 C C 2.245 177.204 174.990 -0.052 0.000 1.352 86 C CA 0.899 59.891 59.018 -0.044 0.000 1.816 86 C CB 0.224 27.943 27.740 -0.035 0.000 2.598 86 C HN 0.723 nan 8.230 nan 0.000 0.598 87 T N -0.428 114.112 114.554 -0.024 0.000 3.039 87 T HA 0.100 4.449 4.350 -0.000 0.000 0.250 87 T C 0.291 174.861 174.700 -0.217 0.000 1.052 87 T CA 0.679 62.734 62.100 -0.076 0.000 1.125 87 T CB -0.013 68.859 68.868 0.006 0.000 0.908 87 T HN 0.777 nan 8.240 nan 0.000 0.473 88 H N -0.539 118.432 119.070 -0.164 0.000 2.747 88 H HA 0.783 5.338 4.556 -0.000 0.000 0.371 88 H C -1.334 173.932 175.328 -0.103 0.000 1.161 88 H CA -0.869 55.076 56.048 -0.173 0.000 1.167 88 H CB 2.278 31.861 29.762 -0.299 0.000 1.732 88 H HN 0.019 nan 8.280 nan 0.000 0.544 89 V N 3.414 123.357 119.914 0.048 0.000 2.567 89 V HA 0.309 4.429 4.120 -0.000 0.000 0.298 89 V C -0.681 175.349 176.094 -0.106 0.000 1.047 89 V CA -0.459 61.849 62.300 0.013 0.000 0.880 89 V CB 1.260 33.152 31.823 0.115 0.000 1.009 89 V HN 0.577 nan 8.190 nan 0.000 0.429 90 I N 5.905 126.405 120.570 -0.116 0.000 2.406 90 I HA 0.693 4.863 4.170 -0.000 0.000 0.290 90 I C -0.146 175.879 176.117 -0.154 0.000 0.999 90 I CA -0.920 60.279 61.300 -0.168 0.000 1.124 90 I CB 1.990 39.929 38.000 -0.101 0.000 1.289 90 I HN 0.511 nan 8.210 nan 0.000 0.441 91 V N 2.350 122.140 119.914 -0.206 0.000 3.113 91 V HA 0.841 4.961 4.120 -0.000 0.000 0.316 91 V C -0.146 175.916 176.094 -0.054 0.000 1.125 91 V CA -0.426 61.812 62.300 -0.103 0.000 1.026 91 V CB 1.986 33.767 31.823 -0.070 0.000 1.080 91 V HN 0.807 nan 8.190 nan 0.000 0.444 92 T N -0.629 113.923 114.554 -0.005 0.000 2.887 92 T HA 0.767 5.117 4.350 -0.000 0.000 0.288 92 T C -0.348 174.384 174.700 0.053 0.000 1.021 92 T CA -0.300 61.810 62.100 0.016 0.000 1.000 92 T CB 1.538 70.417 68.868 0.019 0.000 1.034 92 T HN 1.414 nan 8.240 nan 0.000 0.467 93 T N 0.455 115.044 114.554 0.058 0.000 3.041 93 T HA 0.644 4.994 4.350 -0.000 0.000 0.321 93 T C -0.801 173.943 174.700 0.074 0.000 1.184 93 T CA -0.366 61.786 62.100 0.087 0.000 1.050 93 T CB 1.111 70.041 68.868 0.102 0.000 1.159 93 T HN 1.185 nan 8.240 nan 0.000 0.469 94 A N 2.430 125.303 122.820 0.089 0.000 2.340 94 A HA 0.777 5.097 4.320 -0.000 0.000 0.268 94 A C 0.599 178.230 177.584 0.078 0.000 1.100 94 A CA -0.195 51.885 52.037 0.072 0.000 0.803 94 A CB -0.598 18.448 19.000 0.078 0.000 1.043 94 A HN 1.679 nan 8.150 nan 0.000 0.488 95 C N -0.272 119.062 119.300 0.057 0.000 3.318 95 C HA 0.918 5.377 4.460 -0.000 0.000 0.322 95 C C 0.295 175.311 174.990 0.042 0.000 1.398 95 C CA -0.141 58.914 59.018 0.061 0.000 1.339 95 C CB 1.136 28.902 27.740 0.043 0.000 1.668 95 C HN 1.445 nan 8.230 nan 0.000 0.462 96 G N 0.557 109.394 108.800 0.061 0.000 2.410 96 G HA2 0.579 4.539 3.960 -0.000 0.000 0.330 96 G HA3 0.579 4.539 3.960 -0.000 0.000 0.330 96 G C -0.552 174.378 174.900 0.051 0.000 1.142 96 G CA -0.073 45.058 45.100 0.051 0.000 0.902 96 G HN 1.387 nan 8.290 nan 0.000 0.491 97 S N 0.527 116.254 115.700 0.045 0.000 2.480 97 S HA 0.372 4.841 4.470 -0.000 0.000 0.286 97 S C 0.748 175.563 174.600 0.358 0.000 1.180 97 S CA -0.775 57.481 58.200 0.093 0.000 1.075 97 S CB 0.663 63.818 63.200 -0.075 0.000 0.996 97 S HN 0.416 nan 8.310 nan 0.000 0.487 98 L N 4.550 125.874 121.223 0.170 0.000 2.857 98 L HA 0.445 4.785 4.340 -0.000 0.000 0.249 98 L C 0.253 176.928 176.870 -0.325 0.000 1.172 98 L CA -0.204 54.572 54.840 -0.106 0.000 0.980 98 L CB 0.041 41.983 42.059 -0.195 0.000 1.299 98 L HN 0.411 nan 8.230 nan 0.000 0.535 99 R N -0.057 120.490 120.500 0.078 0.000 2.574 99 R HA 0.176 4.516 4.340 -0.000 0.000 0.288 99 R C 0.453 176.997 176.300 0.407 0.000 1.004 99 R CA -0.509 55.631 56.100 0.066 0.000 0.895 99 R CB 2.048 32.340 30.300 -0.014 0.000 1.191 99 R HN -0.177 nan 8.270 nan 0.000 0.444 100 E N 2.573 123.023 120.200 0.416 0.000 2.070 100 E HA -0.240 4.110 4.350 -0.000 0.000 0.197 100 E C 1.278 178.084 176.600 0.344 0.000 1.004 100 E CA 2.125 58.777 56.400 0.419 0.000 0.805 100 E CB 0.303 30.166 29.700 0.270 0.000 0.744 100 E HN 0.628 nan 8.360 nan 0.000 0.451 101 E N 0.506 120.841 120.200 0.224 0.000 2.338 101 E HA -0.150 4.200 4.350 -0.000 0.000 0.197 101 E C 0.401 177.119 176.600 0.196 0.000 1.007 101 E CA 0.539 57.061 56.400 0.204 0.000 0.849 101 E CB -0.318 29.492 29.700 0.183 0.000 0.774 101 E HN 0.395 nan 8.360 nan 0.000 0.506 102 I N 3.053 123.669 120.570 0.076 0.000 2.269 102 I HA 0.087 4.257 4.170 -0.000 0.000 0.293 102 I C 0.206 176.311 176.117 -0.020 0.000 1.106 102 I CA -0.263 60.979 61.300 -0.097 0.000 1.248 102 I CB 0.404 38.242 38.000 -0.269 0.000 1.444 102 I HN -0.073 nan 8.210 nan 0.000 0.497 103 Q N 7.141 126.964 119.800 0.040 0.000 2.259 103 Q HA 0.348 4.688 4.340 -0.000 0.000 0.246 103 Q C -2.339 173.563 176.000 -0.163 0.000 0.920 103 Q CA -1.930 53.835 55.803 -0.065 0.000 0.895 103 Q CB 0.648 29.433 28.738 0.080 0.000 1.220 103 Q HN 0.305 nan 8.270 nan 0.000 0.439 104 P HA -0.062 nan 4.420 nan 0.000 0.264 104 P C 0.436 177.689 177.300 -0.077 0.000 1.193 104 P CA 1.187 64.174 63.100 -0.189 0.000 0.763 104 P CB 0.456 32.047 31.700 -0.182 0.000 0.810 105 G N 2.104 110.873 108.800 -0.051 0.000 2.259 105 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.217 105 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.217 105 G C 0.003 174.905 174.900 0.002 0.000 1.001 105 G CA -0.371 44.718 45.100 -0.018 0.000 0.627 105 G HN 0.488 nan 8.290 nan 0.000 0.501 106 D N 0.625 121.035 120.400 0.017 0.000 2.362 106 D HA 0.563 5.203 4.640 -0.000 0.000 0.242 106 D C 0.860 177.201 176.300 0.068 0.000 1.132 106 D CA 0.170 54.213 54.000 0.071 0.000 0.907 106 D CB 0.973 41.878 40.800 0.176 0.000 1.195 106 D HN 0.370 nan 8.370 nan 0.000 0.429 107 I N 0.781 121.402 120.570 0.085 0.000 2.460 107 I HA 0.319 4.488 4.170 -0.000 0.000 0.298 107 I C -0.503 175.684 176.117 0.117 0.000 0.989 107 I CA -0.875 60.462 61.300 0.063 0.000 1.173 107 I CB 1.722 39.738 38.000 0.027 0.000 1.338 107 I HN -0.093 nan 8.210 nan 0.000 0.456 108 V N 6.476 126.428 119.914 0.063 0.000 2.482 108 V HA 0.323 4.442 4.120 -0.000 0.000 0.295 108 V C -0.112 175.975 176.094 -0.011 0.000 1.026 108 V CA -0.552 61.782 62.300 0.057 0.000 0.856 108 V CB 1.927 33.750 31.823 -0.001 0.000 1.001 108 V HN 0.399 nan 8.190 nan 0.000 0.424 109 I N 6.350 126.910 120.570 -0.016 0.000 2.224 109 I HA 0.252 4.421 4.170 -0.000 0.000 0.293 109 I C 0.669 176.696 176.117 -0.149 0.000 1.155 109 I CA -0.020 61.236 61.300 -0.074 0.000 1.297 109 I CB 0.151 38.129 38.000 -0.038 0.000 1.487 109 I HN 0.624 nan 8.210 nan 0.000 0.564 110 I N 2.824 123.244 120.570 -0.250 0.000 2.872 110 I HA 0.044 4.214 4.170 -0.000 0.000 0.291 110 I C 0.885 176.626 176.117 -0.626 0.000 1.216 110 I CA 0.371 61.446 61.300 -0.376 0.000 1.424 110 I CB 0.568 38.342 38.000 -0.377 0.000 1.351 110 I HN 0.494 nan 8.210 nan 0.000 0.592 111 D N 2.440 122.641 120.400 -0.331 0.000 2.514 111 D HA 0.108 4.748 4.640 -0.000 0.000 0.225 111 D C 0.294 176.746 176.300 0.252 0.000 1.159 111 D CA 0.085 54.034 54.000 -0.085 0.000 0.823 111 D CB 0.582 41.394 40.800 0.020 0.000 1.097 111 D HN 0.634 nan 8.370 nan 0.000 0.519 112 Q N -0.116 119.822 119.800 0.231 0.000 2.565 112 Q HA 0.528 4.868 4.340 -0.000 0.000 0.294 112 Q C -1.246 174.982 176.000 0.380 0.000 1.005 112 Q CA -0.734 55.240 55.803 0.286 0.000 0.771 112 Q CB 2.648 31.430 28.738 0.074 0.000 1.486 112 Q HN 0.203 nan 8.270 nan 0.000 0.422 113 F N -1.383 118.689 119.950 0.203 0.000 2.645 113 F HA 0.790 5.317 4.527 -0.000 0.000 0.310 113 F C -1.397 174.440 175.800 0.062 0.000 1.102 113 F CA -1.072 57.008 58.000 0.133 0.000 0.952 113 F CB 1.195 40.282 39.000 0.145 0.000 1.326 113 F HN 0.365 nan 8.300 nan 0.000 0.456 114 I N 2.162 122.934 120.570 0.338 0.000 2.478 114 I HA 0.229 4.399 4.170 -0.000 0.000 0.287 114 I C -1.284 175.002 176.117 0.281 0.000 1.042 114 I CA -0.619 60.813 61.300 0.220 0.000 1.067 114 I CB 1.674 39.776 38.000 0.169 0.000 1.233 114 I HN 0.589 nan 8.210 nan 0.000 0.431 115 D N 6.018 126.592 120.400 0.290 0.000 2.317 115 D HA 0.227 4.866 4.640 -0.000 0.000 0.252 115 D C 0.435 176.808 176.300 0.122 0.000 1.174 115 D CA 0.099 54.203 54.000 0.174 0.000 0.866 115 D CB 1.044 41.946 40.800 0.170 0.000 1.127 115 D HN 0.313 nan 8.370 nan 0.000 0.467 116 R N 2.047 122.595 120.500 0.079 0.000 2.572 116 R HA 0.110 4.450 4.340 -0.000 0.000 0.370 116 R C 0.046 176.388 176.300 0.070 0.000 1.005 116 R CA -0.164 56.004 56.100 0.112 0.000 1.146 116 R CB 0.207 30.575 30.300 0.113 0.000 1.390 116 R HN 0.567 nan 8.270 nan 0.000 0.553 117 T N -1.789 112.778 114.554 0.023 0.000 2.849 117 T HA 0.256 4.606 4.350 -0.000 0.000 0.284 117 T C 1.260 175.968 174.700 0.014 0.000 1.004 117 T CA 0.148 62.248 62.100 0.000 0.000 1.021 117 T CB 1.844 70.676 68.868 -0.059 0.000 1.013 117 T HN 0.158 nan 8.240 nan 0.000 0.527 118 T N -2.134 112.428 114.554 0.014 0.000 3.105 118 T HA 0.235 4.585 4.350 -0.000 0.000 0.257 118 T C 1.102 175.809 174.700 0.012 0.000 0.949 118 T CA -0.434 61.678 62.100 0.020 0.000 0.959 118 T CB 0.004 68.894 68.868 0.036 0.000 1.205 118 T HN 0.524 nan 8.240 nan 0.000 0.496 119 M N 1.836 121.443 119.600 0.011 0.000 2.866 119 M HA 0.442 4.922 4.480 -0.000 0.000 0.319 119 M C -0.573 175.733 176.300 0.010 0.000 1.244 119 M CA -0.227 55.081 55.300 0.014 0.000 0.974 119 M CB 0.227 32.841 32.600 0.023 0.000 1.291 119 M HN 0.019 nan 8.290 nan 0.000 0.513 120 R N 0.652 121.144 120.500 -0.014 0.000 2.513 120 R HA 0.514 4.854 4.340 -0.000 0.000 0.301 120 R C -2.736 173.530 176.300 -0.056 0.000 0.968 120 R CA -1.749 54.333 56.100 -0.030 0.000 0.872 120 R CB 1.129 31.381 30.300 -0.081 0.000 1.177 120 R HN -0.050 nan 8.270 nan 0.000 0.444 121 P HA 0.048 nan 4.420 nan 0.000 0.271 121 P C -0.394 176.819 177.300 -0.145 0.000 1.226 121 P CA -0.006 63.056 63.100 -0.062 0.000 0.765 121 P CB 0.755 32.435 31.700 -0.033 0.000 0.835 122 Q N 0.325 120.034 119.800 -0.150 0.000 2.179 122 Q HA 0.227 4.567 4.340 -0.000 0.000 0.213 122 Q C 0.138 175.995 176.000 -0.238 0.000 0.833 122 Q CA 0.068 55.742 55.803 -0.215 0.000 0.990 122 Q CB 0.763 29.401 28.738 -0.168 0.000 1.132 122 Q HN 0.350 nan 8.270 nan 0.000 0.493 123 S N -1.207 114.361 115.700 -0.220 0.000 2.556 123 S HA 0.414 4.884 4.470 -0.000 0.000 0.271 123 S C -0.495 173.992 174.600 -0.189 0.000 1.135 123 S CA -0.576 57.523 58.200 -0.169 0.000 0.858 123 S CB 0.665 63.873 63.200 0.013 0.000 1.114 123 S HN 0.127 nan 8.310 nan 0.000 0.468 124 F N 1.507 121.455 119.950 -0.004 0.000 2.416 124 F HA 0.277 4.803 4.527 -0.000 0.000 0.296 124 F C 0.480 176.284 175.800 0.006 0.000 1.099 124 F CA 0.320 58.220 58.000 -0.166 0.000 1.427 124 F CB -0.127 38.774 39.000 -0.165 0.000 1.079 124 F HN 0.566 nan 8.300 nan 0.000 0.536 125 Y N 1.458 121.905 120.300 0.245 0.000 2.735 125 Y HA 0.126 4.676 4.550 -0.000 0.000 0.354 125 Y C 0.856 176.833 175.900 0.130 0.000 1.288 125 Y CA -1.187 57.021 58.100 0.180 0.000 1.836 125 Y CB -1.053 37.465 38.460 0.097 0.000 1.920 125 Y HN 0.098 nan 8.280 nan 0.000 0.438 126 D N -1.248 119.310 120.400 0.263 0.000 2.342 126 D HA 0.126 4.765 4.640 -0.000 0.000 0.221 126 D C 1.657 178.042 176.300 0.142 0.000 1.101 126 D CA 0.219 54.336 54.000 0.194 0.000 0.837 126 D CB 0.002 40.931 40.800 0.215 0.000 0.938 126 D HN 0.451 nan 8.370 nan 0.000 0.508 127 G N 0.634 109.519 108.800 0.142 0.000 2.225 127 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.267 127 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.267 127 G C 0.634 175.542 174.900 0.013 0.000 1.024 127 G CA 0.754 45.902 45.100 0.079 0.000 0.784 127 G HN 0.880 nan 8.290 nan 0.000 0.507 128 S N -1.800 113.889 115.700 -0.018 0.000 3.053 128 S HA 0.445 4.914 4.470 -0.000 0.000 0.255 128 S C -0.134 174.156 174.600 -0.517 0.000 0.976 128 S CA -0.080 57.988 58.200 -0.220 0.000 1.159 128 S CB 0.459 63.510 63.200 -0.248 0.000 1.110 128 S HN 0.607 nan 8.310 nan 0.000 0.633 129 H N 0.403 119.386 119.070 -0.146 0.000 2.782 129 H HA 0.537 5.093 4.556 -0.000 0.000 0.347 129 H C 0.621 175.844 175.328 -0.175 0.000 1.038 129 H CA -0.482 55.411 56.048 -0.258 0.000 1.255 129 H CB 2.001 31.470 29.762 -0.488 0.000 1.623 129 H HN 0.054 nan 8.280 nan 0.000 0.525 130 S N 1.011 116.675 115.700 -0.061 0.000 2.383 130 S HA -0.244 4.226 4.470 -0.000 0.000 0.229 130 S C 2.183 176.777 174.600 -0.010 0.000 1.030 130 S CA 1.619 59.798 58.200 -0.034 0.000 1.002 130 S CB -0.310 62.866 63.200 -0.040 0.000 0.829 130 S HN 0.884 nan 8.310 nan 0.000 0.467 131 C N 1.374 120.658 119.300 -0.027 0.000 2.419 131 C HA 0.484 4.944 4.460 -0.000 0.000 0.283 131 C C 1.304 176.322 174.990 0.046 0.000 1.373 131 C CA -0.502 58.547 59.018 0.051 0.000 1.781 131 C CB -1.660 26.139 27.740 0.097 0.000 1.886 131 C HN 0.482 nan 8.230 nan 0.000 0.520 132 A N 1.606 124.378 122.820 -0.079 0.000 2.815 132 A HA 0.637 4.957 4.320 -0.000 0.000 0.318 132 A C 0.029 177.506 177.584 -0.179 0.000 1.186 132 A CA -0.613 51.209 52.037 -0.359 0.000 0.754 132 A CB 0.248 18.831 19.000 -0.694 0.000 1.151 132 A HN 0.740 nan 8.150 nan 0.000 0.452 133 R N 1.580 122.130 120.500 0.083 0.000 2.474 133 R HA 0.852 5.192 4.340 -0.000 0.000 0.295 133 R C 0.410 176.916 176.300 0.344 0.000 0.980 133 R CA 0.131 56.343 56.100 0.187 0.000 0.934 133 R CB 1.243 31.610 30.300 0.112 0.000 1.101 133 R HN 1.768 nan 8.270 nan 0.000 0.469 134 G N 0.389 109.345 108.800 0.260 0.000 2.466 134 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.316 134 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.316 134 G C -1.439 173.553 174.900 0.154 0.000 1.270 134 G CA -0.443 44.764 45.100 0.179 0.000 0.982 134 G HN 0.576 nan 8.290 nan 0.000 0.506 135 V N -0.213 119.691 119.914 -0.017 0.000 2.409 135 V HA 0.560 4.680 4.120 -0.000 0.000 0.291 135 V C 0.301 176.165 176.094 -0.385 0.000 1.020 135 V CA -0.188 62.020 62.300 -0.152 0.000 0.848 135 V CB 1.216 32.951 31.823 -0.147 0.000 0.990 135 V HN 1.324 nan 8.190 nan 0.000 0.430 136 C N 6.232 125.237 119.300 -0.491 0.000 2.298 136 C HA 0.565 5.025 4.460 -0.000 0.000 0.323 136 C C -0.107 174.612 174.990 -0.452 0.000 1.284 136 C CA -0.431 58.257 59.018 -0.550 0.000 1.577 136 C CB -0.320 26.965 27.740 -0.758 0.000 2.249 136 C HN 0.911 nan 8.230 nan 0.000 0.497 137 H N 5.839 124.847 119.070 -0.103 0.000 2.572 137 H HA 0.314 4.870 4.556 -0.000 0.000 0.248 137 H C -0.052 175.245 175.328 -0.052 0.000 1.397 137 H CA -0.289 55.725 56.048 -0.057 0.000 1.319 137 H CB 0.704 30.442 29.762 -0.039 0.000 1.452 137 H HN 0.650 nan 8.280 nan 0.000 0.535 138 I N 4.344 124.932 120.570 0.029 0.000 2.496 138 I HA 0.135 4.305 4.170 -0.000 0.000 0.285 138 I C -1.911 174.217 176.117 0.019 0.000 1.080 138 I CA -1.658 59.647 61.300 0.008 0.000 1.404 138 I CB 0.767 38.757 38.000 -0.016 0.000 1.403 138 I HN 0.239 nan 8.210 nan 0.000 0.539 139 P HA 0.235 nan 4.420 nan 0.000 0.271 139 P C -0.202 177.095 177.300 -0.005 0.000 1.216 139 P CA -0.125 62.978 63.100 0.004 0.000 0.776 139 P CB 0.513 32.217 31.700 0.006 0.000 0.881 140 M N 1.055 120.645 119.600 -0.017 0.000 2.504 140 M HA 0.169 4.649 4.480 -0.000 0.000 0.370 140 M C 1.254 177.511 176.300 -0.072 0.000 1.110 140 M CA -0.185 55.097 55.300 -0.029 0.000 0.938 140 M CB -0.126 32.469 32.600 -0.008 0.000 1.460 140 M HN 0.396 nan 8.290 nan 0.000 0.535 141 A N 0.790 123.581 122.820 -0.048 0.000 1.908 141 A HA -0.076 4.243 4.320 -0.000 0.000 0.218 141 A C 1.121 178.692 177.584 -0.022 0.000 1.181 141 A CA 1.521 53.531 52.037 -0.046 0.000 0.627 141 A CB 0.013 18.999 19.000 -0.024 0.000 0.818 141 A HN 0.415 nan 8.150 nan 0.000 0.445 142 E N -1.078 119.127 120.200 0.007 0.000 2.795 142 E HA 0.238 4.588 4.350 -0.000 0.000 0.226 142 E C -2.168 174.463 176.600 0.051 0.000 1.088 142 E CA -1.605 54.829 56.400 0.058 0.000 0.812 142 E CB 1.174 30.915 29.700 0.069 0.000 1.328 142 E HN 0.270 nan 8.360 nan 0.000 0.410 143 P HA -0.067 nan 4.420 nan 0.000 0.218 143 P C -0.071 177.056 177.300 -0.288 0.000 1.149 143 P CA 1.046 64.053 63.100 -0.155 0.000 0.817 143 P CB 0.132 31.720 31.700 -0.188 0.000 0.785 144 F N -1.862 118.191 119.950 0.172 0.000 2.450 144 F HA 0.314 4.841 4.527 -0.000 0.000 0.332 144 F C 0.714 176.604 175.800 0.150 0.000 1.093 144 F CA -1.427 56.693 58.000 0.199 0.000 1.003 144 F CB 0.339 39.455 39.000 0.195 0.000 1.151 144 F HN -0.238 nan 8.300 nan 0.000 0.474 145 C N 7.104 126.598 119.300 0.324 0.000 2.662 145 C HA 0.097 4.556 4.460 -0.000 0.000 0.402 145 C C -0.536 174.598 174.990 0.240 0.000 1.397 145 C CA -1.339 57.824 59.018 0.242 0.000 1.575 145 C CB -0.477 27.393 27.740 0.218 0.000 2.406 145 C HN 0.639 nan 8.230 nan 0.000 0.609 146 P HA -0.121 nan 4.420 nan 0.000 0.217 146 P C 1.181 178.581 177.300 0.167 0.000 1.150 146 P CA 1.614 64.811 63.100 0.163 0.000 0.832 146 P CB 0.186 31.960 31.700 0.124 0.000 0.787 147 K N -0.315 120.215 120.400 0.216 0.000 2.057 147 K HA -0.027 4.293 4.320 -0.000 0.000 0.206 147 K C 2.268 179.080 176.600 0.353 0.000 1.050 147 K CA 1.689 58.117 56.287 0.236 0.000 0.935 147 K CB -1.556 31.074 32.500 0.217 0.000 0.715 147 K HN 0.110 nan 8.250 nan 0.000 0.439 148 T N 0.509 115.313 114.554 0.417 0.000 2.777 148 T HA -0.067 4.283 4.350 -0.000 0.000 0.266 148 T C 1.784 176.592 174.700 0.180 0.000 1.040 148 T CA 1.117 63.405 62.100 0.313 0.000 1.141 148 T CB -0.110 68.888 68.868 0.217 0.000 0.868 148 T HN 0.178 nan 8.240 nan 0.000 0.444 149 R N 0.852 121.445 120.500 0.155 0.000 2.096 149 R HA -0.064 4.275 4.340 -0.000 0.000 0.235 149 R C 2.555 178.903 176.300 0.079 0.000 1.127 149 R CA 1.312 57.468 56.100 0.093 0.000 0.968 149 R CB -0.211 30.141 30.300 0.086 0.000 0.861 149 R HN 0.528 nan 8.270 nan 0.000 0.440 150 E N 0.593 120.851 120.200 0.097 0.000 2.077 150 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 150 E C 1.844 178.484 176.600 0.067 0.000 0.989 150 E CA 1.305 57.748 56.400 0.071 0.000 0.800 150 E CB 0.198 29.938 29.700 0.068 0.000 0.746 150 E HN 0.104 nan 8.360 nan 0.000 0.452 151 V N 1.155 121.128 119.914 0.098 0.000 2.427 151 V HA -0.237 3.882 4.120 -0.000 0.000 0.248 151 V C 2.405 178.533 176.094 0.056 0.000 1.051 151 V CA 1.275 63.628 62.300 0.087 0.000 1.048 151 V CB -0.395 31.510 31.823 0.137 0.000 0.666 151 V HN 0.319 nan 8.190 nan 0.000 0.456 152 L N -0.695 120.560 121.223 0.053 0.000 2.046 152 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 152 L C 2.350 179.230 176.870 0.016 0.000 1.077 152 L CA 1.651 56.507 54.840 0.026 0.000 0.747 152 L CB -0.425 41.644 42.059 0.016 0.000 0.896 152 L HN 0.257 nan 8.230 nan 0.000 0.432 153 I N -0.381 120.201 120.570 0.020 0.000 2.179 153 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 153 I C 2.619 178.741 176.117 0.007 0.000 1.088 153 I CA 1.175 62.481 61.300 0.010 0.000 1.357 153 I CB -0.173 37.835 38.000 0.014 0.000 1.051 153 I HN 0.254 nan 8.210 nan 0.000 0.409 154 E N 0.899 121.107 120.200 0.014 0.000 2.110 154 E HA -0.178 4.171 4.350 -0.000 0.000 0.193 154 E C 2.026 178.630 176.600 0.007 0.000 0.988 154 E CA 1.962 58.369 56.400 0.010 0.000 0.804 154 E CB -0.260 29.450 29.700 0.016 0.000 0.745 154 E HN 0.323 nan 8.360 nan 0.000 0.458 155 T N 0.139 114.700 114.554 0.011 0.000 2.777 155 T HA -0.061 4.289 4.350 -0.000 0.000 0.266 155 T C 1.817 176.518 174.700 0.000 0.000 1.040 155 T CA 1.363 63.467 62.100 0.007 0.000 1.141 155 T CB -0.474 68.400 68.868 0.010 0.000 0.868 155 T HN 0.346 nan 8.240 nan 0.000 0.444 156 A N 1.580 124.398 122.820 -0.002 0.000 1.972 156 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 156 A C 2.224 179.801 177.584 -0.012 0.000 1.169 156 A CA 1.807 53.839 52.037 -0.009 0.000 0.635 156 A CB -0.495 18.498 19.000 -0.012 0.000 0.810 156 A HN 0.478 nan 8.150 nan 0.000 0.446 157 K N 0.021 120.414 120.400 -0.011 0.000 2.057 157 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 157 K C 1.881 178.476 176.600 -0.009 0.000 1.050 157 K CA 1.547 57.826 56.287 -0.013 0.000 0.935 157 K CB -0.172 32.322 32.500 -0.011 0.000 0.715 157 K HN 0.433 nan 8.250 nan 0.000 0.439 158 K N 0.440 120.837 120.400 -0.005 0.000 2.209 158 K HA -0.073 4.246 4.320 -0.000 0.000 0.204 158 K C 1.863 178.460 176.600 -0.005 0.000 1.048 158 K CA 0.947 57.232 56.287 -0.004 0.000 0.940 158 K CB 0.019 32.519 32.500 -0.001 0.000 0.729 158 K HN 0.214 nan 8.250 nan 0.000 0.451 159 L N -0.240 120.979 121.223 -0.006 0.000 2.558 159 L HA 0.080 4.420 4.340 -0.000 0.000 0.225 159 L C 1.071 177.936 176.870 -0.008 0.000 1.128 159 L CA 0.316 55.153 54.840 -0.006 0.000 0.868 159 L CB -0.125 41.931 42.059 -0.006 0.000 1.006 159 L HN 0.411 nan 8.230 nan 0.000 0.454 160 G N 0.860 109.654 108.800 -0.010 0.000 2.160 160 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.251 160 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.251 160 G C 0.162 175.052 174.900 -0.016 0.000 1.008 160 G CA -0.047 45.045 45.100 -0.012 0.000 0.724 160 G HN 0.242 nan 8.290 nan 0.000 0.514 161 L N -0.195 121.018 121.223 -0.018 0.000 2.395 161 L HA 0.441 4.780 4.340 -0.000 0.000 0.269 161 L C 1.389 178.238 176.870 -0.035 0.000 1.133 161 L CA -0.880 53.948 54.840 -0.020 0.000 0.812 161 L CB 0.725 42.776 42.059 -0.014 0.000 1.125 161 L HN 0.088 nan 8.230 nan 0.000 0.452 162 R N 1.463 121.942 120.500 -0.035 0.000 2.351 162 R HA 0.235 4.575 4.340 -0.000 0.000 0.318 162 R C -0.835 175.417 176.300 -0.080 0.000 1.055 162 R CA -0.027 56.033 56.100 -0.067 0.000 0.968 162 R CB 0.467 30.746 30.300 -0.034 0.000 0.974 162 R HN 0.529 nan 8.270 nan 0.000 0.439 163 C N 4.437 123.642 119.300 -0.158 0.000 2.782 163 C HA 0.347 4.807 4.460 -0.000 0.000 0.328 163 C C -0.792 174.052 174.990 -0.243 0.000 1.145 163 C CA -0.742 58.204 59.018 -0.119 0.000 1.358 163 C CB 1.195 28.904 27.740 -0.052 0.000 1.841 163 C HN 0.804 nan 8.230 nan 0.000 0.477 164 H N 3.760 122.825 119.070 -0.007 0.000 2.489 164 H HA 0.216 4.771 4.556 -0.000 0.000 0.322 164 H C 0.969 176.288 175.328 -0.014 0.000 1.091 164 H CA -0.096 55.949 56.048 -0.006 0.000 1.291 164 H CB 1.984 31.744 29.762 -0.004 0.000 1.436 164 H HN 0.756 nan 8.280 nan 0.000 0.480 165 S N 2.567 118.308 115.700 0.068 0.000 2.474 165 S HA -0.079 4.391 4.470 -0.000 0.000 0.235 165 S C 0.815 175.434 174.600 0.031 0.000 0.997 165 S CA 0.877 59.099 58.200 0.036 0.000 0.949 165 S CB 0.077 63.291 63.200 0.024 0.000 0.766 165 S HN 0.668 nan 8.310 nan 0.000 0.517 166 K N -1.362 119.064 120.400 0.045 0.000 2.571 166 K HA 0.666 4.985 4.320 -0.000 0.000 0.289 166 K C -0.856 175.747 176.600 0.004 0.000 1.028 166 K CA -1.019 55.274 56.287 0.010 0.000 0.895 166 K CB 1.156 33.666 32.500 0.018 0.000 1.534 166 K HN 0.024 nan 8.250 nan 0.000 0.421 167 G N 0.267 109.053 108.800 -0.023 0.000 2.402 167 G HA2 0.311 4.270 3.960 -0.000 0.000 0.301 167 G HA3 0.311 4.270 3.960 -0.000 0.000 0.301 167 G C -1.677 173.212 174.900 -0.018 0.000 1.615 167 G CA -0.766 44.318 45.100 -0.026 0.000 0.889 167 G HN 0.453 nan 8.290 nan 0.000 0.647 168 T N 1.689 116.248 114.554 0.008 0.000 2.749 168 T HA 0.509 4.859 4.350 -0.000 0.000 0.287 168 T C 0.207 174.940 174.700 0.056 0.000 0.970 168 T CA -0.178 61.951 62.100 0.048 0.000 0.980 168 T CB 1.244 70.141 68.868 0.050 0.000 0.924 168 T HN 0.597 nan 8.240 nan 0.000 0.456 169 M N 5.299 124.965 119.600 0.111 0.000 2.113 169 M HA 0.485 4.964 4.480 -0.000 0.000 0.352 169 M C -0.725 175.639 176.300 0.107 0.000 1.170 169 M CA -0.738 54.622 55.300 0.100 0.000 1.053 169 M CB 0.853 33.533 32.600 0.134 0.000 1.601 169 M HN 0.401 nan 8.290 nan 0.000 0.459 170 V N 6.257 126.170 119.914 -0.002 0.000 2.383 170 V HA 0.552 4.672 4.120 -0.000 0.000 0.275 170 V C -0.580 175.451 176.094 -0.106 0.000 1.036 170 V CA -0.023 62.224 62.300 -0.088 0.000 0.889 170 V CB 1.267 32.878 31.823 -0.353 0.000 0.985 170 V HN 0.931 nan 8.190 nan 0.000 0.459 171 T N 9.003 123.525 114.554 -0.053 0.000 2.743 171 T HA 0.479 4.829 4.350 -0.000 0.000 0.292 171 T C 0.015 174.678 174.700 -0.062 0.000 0.972 171 T CA -0.098 61.969 62.100 -0.054 0.000 0.967 171 T CB 0.416 69.242 68.868 -0.070 0.000 0.926 171 T HN 0.739 nan 8.240 nan 0.000 0.459 172 I N 0.332 120.873 120.570 -0.048 0.000 2.664 172 I HA 0.601 4.771 4.170 -0.000 0.000 0.308 172 I C 1.526 177.652 176.117 0.016 0.000 0.984 172 I CA -0.802 60.498 61.300 -0.001 0.000 1.213 172 I CB 1.206 39.234 38.000 0.045 0.000 1.379 172 I HN 0.346 nan 8.210 nan 0.000 0.501 173 E N 3.220 123.441 120.200 0.034 0.000 2.072 173 E HA 0.140 4.489 4.350 -0.000 0.000 0.191 173 E C 0.987 177.600 176.600 0.021 0.000 0.985 173 E CA 1.599 58.016 56.400 0.027 0.000 0.801 173 E CB -0.465 29.258 29.700 0.037 0.000 0.750 173 E HN 1.111 nan 8.360 nan 0.000 0.452 174 G N -0.301 108.507 108.800 0.013 0.000 2.698 174 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.233 174 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.233 174 G C -1.552 173.337 174.900 -0.020 0.000 1.352 174 G CA -0.003 45.080 45.100 -0.028 0.000 0.879 174 G HN 0.273 nan 8.290 nan 0.000 0.567 175 P HA 0.066 nan 4.420 nan 0.000 0.241 175 P C 0.944 178.114 177.300 -0.216 0.000 1.191 175 P CA 0.664 63.698 63.100 -0.110 0.000 0.771 175 P CB -0.035 31.619 31.700 -0.077 0.000 0.929 176 R N -0.419 120.000 120.500 -0.134 0.000 2.738 176 R HA 0.242 4.582 4.340 -0.000 0.000 0.268 176 R C -0.277 175.926 176.300 -0.162 0.000 1.062 176 R CA -0.407 55.616 56.100 -0.129 0.000 1.158 176 R CB -0.076 30.221 30.300 -0.005 0.000 1.046 176 R HN -0.196 nan 8.270 nan 0.000 0.493 177 F N 0.275 120.254 119.950 0.048 0.000 2.368 177 F HA 0.207 4.734 4.527 -0.000 0.000 0.308 177 F C 0.891 176.732 175.800 0.069 0.000 1.198 177 F CA -0.260 57.774 58.000 0.057 0.000 1.130 177 F CB 0.955 39.980 39.000 0.043 0.000 1.300 177 F HN 0.544 nan 8.300 nan 0.000 0.537 178 S N -0.122 115.767 115.700 0.316 0.000 2.603 178 S HA 0.311 4.781 4.470 -0.000 0.000 0.268 178 S C -0.111 174.561 174.600 0.120 0.000 1.317 178 S CA -0.906 57.417 58.200 0.206 0.000 1.012 178 S CB 0.862 64.217 63.200 0.258 0.000 0.926 178 S HN 0.655 nan 8.310 nan 0.000 0.539 179 S N 1.115 116.844 115.700 0.049 0.000 2.645 179 S HA 0.315 4.784 4.470 -0.000 0.000 0.266 179 S C 1.030 175.622 174.600 -0.012 0.000 1.258 179 S CA -0.701 57.512 58.200 0.022 0.000 0.990 179 S CB 0.638 63.841 63.200 0.006 0.000 0.967 179 S HN 0.752 nan 8.310 nan 0.000 0.556 180 R N 0.254 120.759 120.500 0.009 0.000 2.092 180 R HA -0.038 4.302 4.340 -0.000 0.000 0.231 180 R C 2.323 178.664 176.300 0.068 0.000 1.119 180 R CA 1.309 57.422 56.100 0.022 0.000 0.970 180 R CB -1.024 29.333 30.300 0.095 0.000 0.864 180 R HN 0.835 nan 8.270 nan 0.000 0.440 181 A N 0.865 123.715 122.820 0.049 0.000 1.933 181 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 181 A C 1.864 179.358 177.584 -0.150 0.000 1.175 181 A CA 1.572 53.624 52.037 0.025 0.000 0.628 181 A CB -0.366 18.628 19.000 -0.011 0.000 0.814 181 A HN 0.490 nan 8.150 nan 0.000 0.444 182 E N -0.740 119.293 120.200 -0.278 0.000 2.072 182 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 182 E C 2.299 178.330 176.600 -0.949 0.000 0.985 182 E CA 1.083 57.067 56.400 -0.694 0.000 0.801 182 E CB -0.195 29.173 29.700 -0.553 0.000 0.750 182 E HN 0.562 nan 8.360 nan 0.000 0.452 183 S N -0.035 115.406 115.700 -0.432 0.000 2.365 183 S HA -0.179 4.291 4.470 -0.000 0.000 0.225 183 S C 1.693 176.108 174.600 -0.309 0.000 1.039 183 S CA 1.182 59.229 58.200 -0.254 0.000 1.033 183 S CB -0.243 62.871 63.200 -0.144 0.000 0.887 183 S HN 0.173 nan 8.310 nan 0.000 0.447 184 F N 1.374 121.223 119.950 -0.169 0.000 2.186 184 F HA 0.047 4.573 4.527 -0.001 0.000 0.299 184 F C 2.383 178.022 175.800 -0.268 0.000 1.090 184 F CA 1.372 59.278 58.000 -0.157 0.000 1.307 184 F CB -0.582 38.368 39.000 -0.083 0.000 1.019 184 F HN 0.274 nan 8.300 nan 0.000 0.489 185 M N -0.986 118.455 119.600 -0.265 0.000 2.117 185 M HA -0.242 4.238 4.480 -0.000 0.000 0.262 185 M C 1.989 177.844 176.300 -0.741 0.000 1.065 185 M CA 1.882 56.879 55.300 -0.505 0.000 1.114 185 M CB -0.362 31.829 32.600 -0.683 0.000 1.361 185 M HN 0.043 nan 8.290 nan 0.000 0.408 186 F N 0.741 120.302 119.950 -0.647 0.000 2.161 186 F HA -0.154 4.373 4.527 -0.000 0.000 0.300 186 F C 2.468 178.119 175.800 -0.248 0.000 1.089 186 F CA 1.339 59.018 58.000 -0.536 0.000 1.282 186 F CB -1.175 37.637 39.000 -0.314 0.000 1.010 186 F HN 0.190 nan 8.300 nan 0.000 0.485 187 R N -0.269 120.196 120.500 -0.059 0.000 2.081 187 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 187 R C 2.301 178.605 176.300 0.007 0.000 1.131 187 R CA 1.977 58.026 56.100 -0.084 0.000 0.960 187 R CB -0.876 29.303 30.300 -0.201 0.000 0.856 187 R HN 0.425 nan 8.270 nan 0.000 0.436 188 T N -2.415 112.157 114.554 0.030 0.000 2.962 188 T HA -0.116 4.234 4.350 -0.000 0.000 0.270 188 T C 1.233 176.107 174.700 0.290 0.000 1.088 188 T CA 0.543 62.717 62.100 0.124 0.000 1.127 188 T CB -0.110 68.833 68.868 0.124 0.000 0.883 188 T HN 0.275 nan 8.240 nan 0.000 0.493 189 W N 1.769 123.109 121.300 0.067 0.000 2.905 189 W HA 0.503 5.163 4.660 -0.000 0.000 0.251 189 W C 1.942 178.482 176.519 0.035 0.000 1.305 189 W CA -0.121 57.263 57.345 0.066 0.000 1.465 189 W CB -0.905 28.626 29.460 0.119 0.000 1.122 189 W HN 0.564 nan 8.180 nan 0.000 0.659 190 G N -0.841 108.095 108.800 0.227 0.000 2.163 190 G HA2 -0.035 3.924 3.960 -0.000 0.000 0.213 190 G HA3 -0.035 3.924 3.960 -0.000 0.000 0.213 190 G C 0.434 175.388 174.900 0.090 0.000 0.991 190 G CA -0.309 44.862 45.100 0.119 0.000 0.653 190 G HN 0.427 nan 8.290 nan 0.000 0.518 191 A N 0.006 122.892 122.820 0.110 0.000 2.425 191 A HA 0.611 4.931 4.320 -0.000 0.000 0.249 191 A C 0.978 178.559 177.584 -0.006 0.000 1.084 191 A CA 0.764 52.835 52.037 0.056 0.000 0.781 191 A CB 0.420 19.449 19.000 0.049 0.000 1.019 191 A HN 0.176 nan 8.150 nan 0.000 0.490 192 D N -0.203 120.187 120.400 -0.016 0.000 2.470 192 D HA 0.177 4.817 4.640 -0.000 0.000 0.238 192 D C 0.452 176.727 176.300 -0.042 0.000 1.054 192 D CA 1.303 55.276 54.000 -0.047 0.000 0.896 192 D CB 0.555 41.326 40.800 -0.049 0.000 1.118 192 D HN 0.488 nan 8.370 nan 0.000 0.497 193 V N -0.966 118.935 119.914 -0.022 0.000 3.130 193 V HA 0.647 4.767 4.120 -0.000 0.000 0.310 193 V C -0.841 175.254 176.094 0.001 0.000 1.158 193 V CA -1.150 61.147 62.300 -0.006 0.000 1.029 193 V CB 3.007 34.821 31.823 -0.015 0.000 1.057 193 V HN -0.044 nan 8.190 nan 0.000 0.436 194 I N 2.707 123.290 120.570 0.022 0.000 2.619 194 I HA 0.750 4.920 4.170 -0.000 0.000 0.292 194 I C -1.299 174.849 176.117 0.053 0.000 1.100 194 I CA -0.129 61.179 61.300 0.013 0.000 1.043 194 I CB 2.015 40.034 38.000 0.031 0.000 1.239 194 I HN 1.188 nan 8.210 nan 0.000 0.420 195 N N 5.960 124.684 118.700 0.040 0.000 3.418 195 N HA 0.468 5.207 4.740 -0.000 0.000 0.316 195 N C -1.169 174.371 175.510 0.050 0.000 1.601 195 N CA -0.763 52.328 53.050 0.069 0.000 0.805 195 N CB 1.328 39.863 38.487 0.080 0.000 1.873 195 N HN 0.612 nan 8.380 nan 0.000 0.615 196 M N -0.580 119.061 119.600 0.069 0.000 2.340 196 M HA 0.192 4.672 4.480 -0.000 0.000 0.345 196 M C 0.194 176.544 176.300 0.084 0.000 1.008 196 M CA 0.112 55.447 55.300 0.058 0.000 0.987 196 M CB 0.719 33.353 32.600 0.057 0.000 1.598 196 M HN 0.820 nan 8.290 nan 0.000 0.569 197 T N -5.437 109.172 114.554 0.092 0.000 3.041 197 T HA 0.142 4.491 4.350 -0.000 0.000 0.276 197 T C 1.351 176.061 174.700 0.017 0.000 0.948 197 T CA 0.203 62.377 62.100 0.123 0.000 0.885 197 T CB 0.007 69.016 68.868 0.236 0.000 1.175 197 T HN -0.023 nan 8.240 nan 0.000 0.529 198 T N 2.473 117.021 114.554 -0.010 0.000 2.746 198 T HA 0.088 4.438 4.350 -0.000 0.000 0.267 198 T C 0.742 175.261 174.700 -0.301 0.000 1.039 198 T CA 0.990 63.069 62.100 -0.035 0.000 1.142 198 T CB -0.201 68.708 68.868 0.068 0.000 0.866 198 T HN 0.301 nan 8.240 nan 0.000 0.444 199 V N 3.586 123.255 119.914 -0.409 0.000 2.472 199 V HA 0.254 4.373 4.120 -0.000 0.000 0.290 199 V C -1.611 174.091 176.094 -0.655 0.000 1.037 199 V CA -1.626 60.322 62.300 -0.585 0.000 0.908 199 V CB 1.687 33.189 31.823 -0.534 0.000 0.985 199 V HN 0.195 nan 8.190 nan 0.000 0.454 200 P HA 0.099 nan 4.420 nan 0.000 0.261 200 P C 0.927 177.871 177.300 -0.594 0.000 1.352 200 P CA 0.122 62.838 63.100 -0.640 0.000 0.891 200 P CB 0.608 31.998 31.700 -0.516 0.000 1.383 201 E N 0.529 120.380 120.200 -0.580 0.000 2.070 201 E HA -0.167 4.183 4.350 -0.000 0.000 0.197 201 E C 1.800 178.039 176.600 -0.601 0.000 1.004 201 E CA 1.215 57.423 56.400 -0.319 0.000 0.805 201 E CB -0.364 29.327 29.700 -0.016 0.000 0.744 201 E HN -0.021 nan 8.360 nan 0.000 0.451 202 V N -0.035 119.393 119.914 -0.809 0.000 2.427 202 V HA -0.189 3.931 4.120 -0.000 0.000 0.248 202 V C 2.131 177.796 176.094 -0.715 0.000 1.051 202 V CA 1.564 63.178 62.300 -1.145 0.000 1.048 202 V CB 0.058 31.313 31.823 -0.947 0.000 0.666 202 V HN 0.211 nan 8.190 nan 0.000 0.456 203 V N 0.069 119.654 119.914 -0.550 0.000 2.307 203 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 203 V C 2.400 178.315 176.094 -0.299 0.000 1.045 203 V CA 2.331 64.418 62.300 -0.355 0.000 1.024 203 V CB -0.621 31.011 31.823 -0.318 0.000 0.651 203 V HN 0.499 nan 8.190 nan 0.000 0.449 204 L N 0.215 121.221 121.223 -0.362 0.000 2.141 204 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 204 L C 2.696 179.510 176.870 -0.092 0.000 1.094 204 L CA 1.363 55.996 54.840 -0.346 0.000 0.763 204 L CB -0.757 40.982 42.059 -0.534 0.000 0.908 204 L HN 0.347 nan 8.230 nan 0.000 0.437 205 A N 0.115 122.823 122.820 -0.187 0.000 1.902 205 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 205 A C 2.325 179.873 177.584 -0.060 0.000 1.181 205 A CA 1.938 53.916 52.037 -0.098 0.000 0.623 205 A CB -0.358 18.512 19.000 -0.217 0.000 0.818 205 A HN 0.233 nan 8.150 nan 0.000 0.443 206 K N 0.235 120.562 120.400 -0.122 0.000 2.057 206 K HA -0.125 4.194 4.320 -0.000 0.000 0.207 206 K C 1.872 178.467 176.600 -0.009 0.000 1.049 206 K CA 1.813 58.057 56.287 -0.071 0.000 0.931 206 K CB -0.255 32.186 32.500 -0.100 0.000 0.714 206 K HN 0.600 nan 8.250 nan 0.000 0.440 207 E N -0.665 119.556 120.200 0.035 0.000 2.153 207 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 207 E C 1.534 178.239 176.600 0.174 0.000 0.988 207 E CA 1.047 57.534 56.400 0.145 0.000 0.811 207 E CB -0.089 29.779 29.700 0.280 0.000 0.746 207 E HN 0.431 nan 8.360 nan 0.000 0.466 208 A N 0.189 123.101 122.820 0.154 0.000 2.238 208 A HA 0.223 4.542 4.320 -0.000 0.000 0.208 208 A C 1.635 179.193 177.584 -0.044 0.000 1.177 208 A CA 0.784 52.839 52.037 0.030 0.000 0.804 208 A CB -0.201 18.811 19.000 0.019 0.000 0.823 208 A HN 0.309 nan 8.150 nan 0.000 0.482 209 G N -0.726 108.057 108.800 -0.029 0.000 2.176 209 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.252 209 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.252 209 G C 0.010 174.869 174.900 -0.069 0.000 1.024 209 G CA 0.448 45.513 45.100 -0.058 0.000 0.755 209 G HN 0.481 nan 8.290 nan 0.000 0.507 210 I N 0.007 120.546 120.570 -0.053 0.000 2.437 210 I HA 0.289 4.459 4.170 -0.000 0.000 0.298 210 I C 0.925 177.011 176.117 -0.051 0.000 0.984 210 I CA -0.982 60.277 61.300 -0.069 0.000 1.214 210 I CB 1.645 39.630 38.000 -0.024 0.000 1.365 210 I HN 0.080 nan 8.210 nan 0.000 0.469 211 C N 5.938 125.145 119.300 -0.154 0.000 2.540 211 C HA 0.156 4.616 4.460 -0.000 0.000 0.377 211 C C -0.081 174.936 174.990 0.045 0.000 1.274 211 C CA -0.127 58.828 59.018 -0.106 0.000 1.718 211 C CB -1.527 25.986 27.740 -0.379 0.000 2.391 211 C HN 0.502 nan 8.230 nan 0.000 0.565 212 Y N 2.862 123.162 120.300 0.000 0.000 2.352 212 Y HA 0.676 5.226 4.550 -0.000 0.000 0.339 212 Y C -0.011 175.996 175.900 0.179 0.000 0.992 212 Y CA -0.320 57.812 58.100 0.054 0.000 1.100 212 Y CB 0.895 39.355 38.460 0.001 0.000 1.192 212 Y HN 0.762 nan 8.280 nan 0.000 0.458 213 A N 3.517 126.218 122.820 -0.199 0.000 2.539 213 A HA 0.734 5.054 4.320 -0.000 0.000 0.296 213 A C -1.421 176.001 177.584 -0.270 0.000 1.073 213 A CA -0.645 51.378 52.037 -0.023 0.000 0.700 213 A CB 1.734 20.750 19.000 0.027 0.000 1.296 213 A HN 0.628 nan 8.150 nan 0.000 0.405 214 S N 0.683 116.320 115.700 -0.106 0.000 2.557 214 S HA 0.657 5.127 4.470 -0.000 0.000 0.291 214 S C -1.068 173.477 174.600 -0.091 0.000 1.116 214 S CA -0.455 57.678 58.200 -0.112 0.000 0.992 214 S CB 0.444 63.671 63.200 0.045 0.000 1.028 214 S HN 0.534 nan 8.310 nan 0.000 0.484 215 I N 4.286 124.820 120.570 -0.061 0.000 2.310 215 I HA 0.408 4.578 4.170 -0.000 0.000 0.287 215 I C 0.446 176.554 176.117 -0.015 0.000 1.073 215 I CA -0.422 60.856 61.300 -0.037 0.000 1.216 215 I CB 0.934 38.918 38.000 -0.027 0.000 1.415 215 I HN 0.706 nan 8.210 nan 0.000 0.480 216 A N 7.050 129.861 122.820 -0.016 0.000 2.301 216 A HA 0.688 5.008 4.320 -0.000 0.000 0.298 216 A C -0.386 177.202 177.584 0.007 0.000 1.185 216 A CA -0.461 51.577 52.037 0.002 0.000 0.830 216 A CB 0.787 19.782 19.000 -0.008 0.000 1.112 216 A HN 0.688 nan 8.150 nan 0.000 0.508 217 M N 3.906 123.514 119.600 0.014 0.000 2.072 217 M HA 0.620 5.099 4.480 -0.000 0.000 0.331 217 M C -0.038 176.261 176.300 -0.002 0.000 1.004 217 M CA -0.405 54.900 55.300 0.009 0.000 0.952 217 M CB 0.950 33.558 32.600 0.012 0.000 1.511 217 M HN 0.828 nan 8.290 nan 0.000 0.422 218 A N 3.400 126.208 122.820 -0.020 0.000 2.492 218 A HA 0.462 4.782 4.320 -0.000 0.000 0.254 218 A C 0.909 178.452 177.584 -0.068 0.000 1.091 218 A CA 0.348 52.352 52.037 -0.056 0.000 0.768 218 A CB -0.426 18.513 19.000 -0.101 0.000 1.028 218 A HN 1.001 nan 8.150 nan 0.000 0.498 219 T N -1.272 113.243 114.554 -0.066 0.000 3.003 219 T HA 0.400 4.750 4.350 -0.000 0.000 0.261 219 T C -0.042 174.599 174.700 -0.098 0.000 1.003 219 T CA 0.575 62.638 62.100 -0.062 0.000 0.917 219 T CB -0.492 68.363 68.868 -0.021 0.000 1.084 219 T HN 0.874 nan 8.240 nan 0.000 0.522 220 D N -1.131 119.184 120.400 -0.141 0.000 2.769 220 D HA 0.227 4.867 4.640 -0.000 0.000 0.309 220 D C -1.329 174.858 176.300 -0.189 0.000 1.315 220 D CA -0.929 52.979 54.000 -0.154 0.000 0.780 220 D CB -0.105 40.629 40.800 -0.110 0.000 1.312 220 D HN -0.092 nan 8.370 nan 0.000 0.437 221 Y N 0.257 120.513 120.300 -0.073 0.000 2.708 221 Y HA 0.268 4.818 4.550 -0.000 0.000 0.287 221 Y C 0.626 176.482 175.900 -0.074 0.000 1.145 221 Y CA -0.067 57.997 58.100 -0.061 0.000 1.249 221 Y CB -0.488 37.814 38.460 -0.263 0.000 1.152 221 Y HN 0.654 nan 8.280 nan 0.000 0.532 222 D N -0.198 120.250 120.400 0.080 0.000 3.771 222 D HA -0.365 4.274 4.640 -0.000 0.000 0.145 222 D C 0.991 177.256 176.300 -0.059 0.000 0.892 222 D CA 2.733 56.763 54.000 0.051 0.000 1.080 222 D CB -0.918 40.018 40.800 0.227 0.000 0.498 222 D HN 0.372 nan 8.370 nan 0.000 0.499 223 C N -0.741 118.535 119.300 -0.040 0.000 3.722 223 C HA 0.545 5.004 4.460 -0.000 0.000 0.279 223 C C 0.947 175.805 174.990 -0.219 0.000 1.819 223 C CA -0.079 58.853 59.018 -0.143 0.000 1.744 223 C CB -1.355 26.334 27.740 -0.086 0.000 3.247 223 C HN 0.551 nan 8.230 nan 0.000 0.549 231 V N 2.444 122.215 119.914 -0.238 0.000 2.740 231 V HA 0.615 4.735 4.120 -0.000 0.000 0.303 231 V C 0.201 176.025 176.094 -0.450 0.000 1.054 231 V CA 1.248 63.321 62.300 -0.378 0.000 1.106 231 V CB 1.397 32.880 31.823 -0.567 0.000 0.957 231 V HN 1.450 nan 8.190 nan 0.000 0.486 232 S N 3.739 119.215 115.700 -0.374 0.000 2.588 232 S HA 0.383 4.853 4.470 -0.000 0.000 0.269 232 S C 0.193 174.768 174.600 -0.041 0.000 1.157 232 S CA -0.082 58.008 58.200 -0.184 0.000 0.824 232 S CB 1.317 64.471 63.200 -0.077 0.000 1.126 232 S HN 0.606 nan 8.310 nan 0.000 0.464 233 V N 1.380 121.368 119.914 0.123 0.000 2.332 233 V HA -0.167 3.952 4.120 -0.000 0.000 0.248 233 V C 2.129 178.242 176.094 0.031 0.000 1.055 233 V CA 2.452 64.826 62.300 0.123 0.000 1.038 233 V CB -0.902 30.982 31.823 0.101 0.000 0.651 233 V HN 0.913 nan 8.190 nan 0.000 0.450 234 D N -0.350 120.055 120.400 0.009 0.000 2.117 234 D HA -0.178 4.462 4.640 -0.000 0.000 0.197 234 D C 2.317 178.605 176.300 -0.020 0.000 0.987 234 D CA 1.320 55.314 54.000 -0.010 0.000 0.829 234 D CB -0.252 40.541 40.800 -0.012 0.000 0.961 234 D HN 0.274 nan 8.370 nan 0.000 0.460 235 R N 0.928 121.408 120.500 -0.033 0.000 2.075 235 R HA -0.072 4.267 4.340 -0.000 0.000 0.232 235 R C 2.066 178.343 176.300 -0.038 0.000 1.126 235 R CA 0.950 57.023 56.100 -0.045 0.000 0.963 235 R CB -0.730 29.525 30.300 -0.074 0.000 0.858 235 R HN 0.013 nan 8.270 nan 0.000 0.435 236 V N 0.855 120.752 119.914 -0.027 0.000 2.261 236 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 236 V C 2.353 178.443 176.094 -0.006 0.000 1.047 236 V CA 1.970 64.267 62.300 -0.005 0.000 1.015 236 V CB -0.496 31.358 31.823 0.051 0.000 0.642 236 V HN 0.304 nan 8.190 nan 0.000 0.446 237 L N -0.218 120.998 121.223 -0.011 0.000 2.083 237 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 237 L C 2.573 179.432 176.870 -0.018 0.000 1.083 237 L CA 1.852 56.679 54.840 -0.022 0.000 0.752 237 L CB -0.636 41.402 42.059 -0.035 0.000 0.899 237 L HN 0.351 nan 8.230 nan 0.000 0.433 238 K N -0.089 120.300 120.400 -0.018 0.000 2.025 238 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 238 K C 2.006 178.596 176.600 -0.016 0.000 1.049 238 K CA 1.808 58.084 56.287 -0.017 0.000 0.933 238 K CB 0.002 32.490 32.500 -0.019 0.000 0.714 238 K HN 0.171 nan 8.250 nan 0.000 0.438 239 T N 1.729 116.272 114.554 -0.019 0.000 2.821 239 T HA -0.073 4.276 4.350 -0.000 0.000 0.267 239 T C 1.765 176.458 174.700 -0.013 0.000 1.046 239 T CA 1.012 63.100 62.100 -0.020 0.000 1.139 239 T CB -0.062 68.787 68.868 -0.030 0.000 0.871 239 T HN 0.144 nan 8.240 nan 0.000 0.454 240 L N 0.631 121.849 121.223 -0.008 0.000 2.056 240 L HA -0.055 4.285 4.340 -0.000 0.000 0.207 240 L C 2.723 179.592 176.870 -0.001 0.000 1.078 240 L CA 1.281 56.121 54.840 -0.001 0.000 0.749 240 L CB -0.416 41.646 42.059 0.005 0.000 0.901 240 L HN 0.187 nan 8.230 nan 0.000 0.433 241 K N 0.505 120.902 120.400 -0.005 0.000 2.063 241 K HA -0.220 4.100 4.320 -0.000 0.000 0.208 241 K C 1.857 178.455 176.600 -0.003 0.000 1.048 241 K CA 1.689 57.974 56.287 -0.004 0.000 0.928 241 K CB 0.045 32.541 32.500 -0.007 0.000 0.713 241 K HN 0.369 nan 8.250 nan 0.000 0.442 242 E N -0.271 119.926 120.200 -0.005 0.000 2.208 242 E HA -0.079 4.271 4.350 -0.000 0.000 0.193 242 E C 1.136 177.734 176.600 -0.004 0.000 0.988 242 E CA 0.713 57.110 56.400 -0.005 0.000 0.828 242 E CB 0.131 29.827 29.700 -0.007 0.000 0.763 242 E HN 0.361 nan 8.360 nan 0.000 0.478 243 N N -0.303 118.395 118.700 -0.003 0.000 2.171 243 N HA 0.143 4.883 4.740 -0.000 0.000 0.212 243 N C 1.197 176.708 175.510 0.001 0.000 1.184 243 N CA 0.323 53.372 53.050 -0.002 0.000 0.888 243 N CB 0.872 39.357 38.487 -0.003 0.000 1.038 243 N HN 0.013 nan 8.380 nan 0.000 0.517 244 A N 2.371 125.193 122.820 0.003 0.000 2.024 244 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 244 A C 1.983 179.569 177.584 0.003 0.000 1.164 244 A CA 1.834 53.874 52.037 0.005 0.000 0.643 244 A CB -0.822 18.183 19.000 0.008 0.000 0.806 244 A HN 0.586 nan 8.150 nan 0.000 0.451 245 N N -0.246 118.455 118.700 0.001 0.000 2.289 245 N HA -0.193 4.547 4.740 -0.000 0.000 0.184 245 N C 1.433 176.942 175.510 -0.001 0.000 1.016 245 N CA 1.648 54.698 53.050 0.000 0.000 0.872 245 N CB -0.329 38.157 38.487 -0.001 0.000 0.973 245 N HN 0.549 nan 8.380 nan 0.000 0.433 246 K N 0.187 120.587 120.400 -0.001 0.000 2.025 246 K HA 0.025 4.345 4.320 -0.000 0.000 0.207 246 K C 2.306 178.905 176.600 -0.002 0.000 1.049 246 K CA 1.337 57.623 56.287 -0.001 0.000 0.933 246 K CB -0.284 32.215 32.500 -0.001 0.000 0.714 246 K HN 0.331 nan 8.250 nan 0.000 0.438 247 A N 1.893 124.713 122.820 -0.000 0.000 1.933 247 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 247 A C 2.075 179.656 177.584 -0.005 0.000 1.175 247 A CA 1.564 53.600 52.037 -0.002 0.000 0.628 247 A CB -0.351 18.650 19.000 0.002 0.000 0.814 247 A HN 0.218 nan 8.150 nan 0.000 0.444 248 K N -0.199 120.199 120.400 -0.003 0.000 2.026 248 K HA -0.113 4.207 4.320 -0.000 0.000 0.208 248 K C 2.228 178.824 176.600 -0.007 0.000 1.048 248 K CA 1.627 57.911 56.287 -0.005 0.000 0.929 248 K CB -0.201 32.297 32.500 -0.003 0.000 0.713 248 K HN 0.421 nan 8.250 nan 0.000 0.439 249 S N 1.281 116.978 115.700 -0.005 0.000 2.368 249 S HA -0.144 4.325 4.470 -0.000 0.000 0.225 249 S C 1.725 176.321 174.600 -0.007 0.000 1.030 249 S CA 1.067 59.264 58.200 -0.006 0.000 0.999 249 S CB -0.270 62.928 63.200 -0.005 0.000 0.844 249 S HN 0.264 nan 8.310 nan 0.000 0.459 250 L N 1.753 122.972 121.223 -0.007 0.000 2.046 250 L HA 0.016 4.356 4.340 -0.000 0.000 0.208 250 L C 1.948 178.811 176.870 -0.012 0.000 1.077 250 L CA 1.595 56.430 54.840 -0.008 0.000 0.747 250 L CB -0.652 41.402 42.059 -0.008 0.000 0.896 250 L HN 0.279 nan 8.230 nan 0.000 0.432 251 L N -1.465 119.748 121.223 -0.015 0.000 2.056 251 L HA -0.223 4.117 4.340 -0.000 0.000 0.207 251 L C 2.489 179.346 176.870 -0.022 0.000 1.078 251 L CA 1.172 55.998 54.840 -0.022 0.000 0.749 251 L CB -0.483 41.561 42.059 -0.024 0.000 0.901 251 L HN 0.275 nan 8.230 nan 0.000 0.433 252 L N -0.880 120.333 121.223 -0.017 0.000 2.131 252 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 252 L C 2.418 179.280 176.870 -0.013 0.000 1.092 252 L CA 1.421 56.252 54.840 -0.015 0.000 0.759 252 L CB -0.635 41.417 42.059 -0.012 0.000 0.903 252 L HN 0.288 nan 8.230 nan 0.000 0.435 253 T N -2.338 112.210 114.554 -0.010 0.000 3.009 253 T HA -0.068 4.282 4.350 -0.000 0.000 0.258 253 T C 1.878 176.576 174.700 -0.003 0.000 1.063 253 T CA 1.231 63.328 62.100 -0.005 0.000 1.139 253 T CB 0.066 68.932 68.868 -0.003 0.000 0.890 253 T HN 0.262 nan 8.240 nan 0.000 0.471 254 T N 2.269 116.819 114.554 -0.006 0.000 2.809 254 T HA 0.147 4.497 4.350 -0.000 0.000 0.260 254 T C 1.999 176.692 174.700 -0.012 0.000 1.039 254 T CA 0.584 62.683 62.100 -0.002 0.000 1.141 254 T CB -0.323 68.542 68.868 -0.005 0.000 0.869 254 T HN 0.263 nan 8.240 nan 0.000 0.437 255 I N 1.524 122.075 120.570 -0.033 0.000 2.151 255 I HA -0.168 4.002 4.170 -0.000 0.000 0.243 255 I C -0.766 175.324 176.117 -0.044 0.000 1.080 255 I CA 1.512 62.777 61.300 -0.058 0.000 1.339 255 I CB -1.157 36.804 38.000 -0.064 0.000 1.039 255 I HN 0.207 nan 8.210 nan 0.000 0.409 256 P HA -0.169 nan 4.420 nan 0.000 0.220 256 P C 1.463 178.772 177.300 0.014 0.000 1.148 256 P CA 1.076 64.172 63.100 -0.007 0.000 0.803 256 P CB 0.061 31.759 31.700 -0.004 0.000 0.782 257 Q N -0.293 119.520 119.800 0.023 0.000 2.079 257 Q HA -0.089 4.251 4.340 -0.000 0.000 0.200 257 Q C 1.965 178.028 176.000 0.104 0.000 0.974 257 Q CA 1.475 57.309 55.803 0.051 0.000 0.840 257 Q CB -1.031 27.735 28.738 0.047 0.000 0.898 257 Q HN 0.187 nan 8.270 nan 0.000 0.430 258 I N -0.670 119.956 120.570 0.094 0.000 2.315 258 I HA -0.166 4.004 4.170 -0.000 0.000 0.248 258 I C 1.871 178.105 176.117 0.195 0.000 1.117 258 I CA 1.148 62.552 61.300 0.173 0.000 1.404 258 I CB -0.442 37.474 38.000 -0.141 0.000 1.071 258 I HN 0.336 nan 8.210 nan 0.000 0.419 259 G N -0.231 108.596 108.800 0.045 0.000 2.679 259 G HA2 -0.155 3.804 3.960 -0.000 0.000 0.212 259 G HA3 -0.155 3.804 3.960 -0.000 0.000 0.212 259 G C 1.503 176.463 174.900 0.100 0.000 1.137 259 G CA 0.841 45.969 45.100 0.046 0.000 0.787 259 G HN 0.510 nan 8.290 nan 0.000 0.534 260 S N -0.492 115.276 115.700 0.114 0.000 2.540 260 S HA 0.181 4.650 4.470 -0.000 0.000 0.218 260 S C 1.002 175.650 174.600 0.080 0.000 0.977 260 S CA 0.470 58.719 58.200 0.081 0.000 0.918 260 S CB 0.119 63.349 63.200 0.049 0.000 0.806 260 S HN 0.339 nan 8.310 nan 0.000 0.496 261 T N -0.598 114.036 114.554 0.134 0.000 2.949 261 T HA 0.644 4.994 4.350 -0.000 0.000 0.287 261 T C -0.744 173.917 174.700 -0.066 0.000 1.034 261 T CA -0.672 61.421 62.100 -0.011 0.000 1.018 261 T CB 1.487 70.273 68.868 -0.135 0.000 1.135 261 T HN 0.052 nan 8.240 nan 0.000 0.532 262 E N -0.274 119.780 120.200 -0.243 0.000 2.259 262 E HA 0.366 4.715 4.350 -0.000 0.000 0.281 262 E C -1.150 175.186 176.600 -0.439 0.000 1.027 262 E CA -0.522 55.768 56.400 -0.185 0.000 0.838 262 E CB 0.523 30.153 29.700 -0.117 0.000 1.066 262 E HN 0.765 nan 8.360 nan 0.000 0.401 263 W N 2.266 123.607 121.300 0.067 0.000 2.534 263 W HA 0.123 4.783 4.660 -0.000 0.000 0.339 263 W C 1.785 178.343 176.519 0.065 0.000 0.961 263 W CA 0.380 57.779 57.345 0.090 0.000 1.545 263 W CB -0.057 29.504 29.460 0.169 0.000 1.104 263 W HN 0.640 nan 8.180 nan 0.000 0.538 264 S N 0.236 116.052 115.700 0.193 0.000 2.359 264 S HA -0.330 4.140 4.470 -0.000 0.000 0.223 264 S C 1.641 176.316 174.600 0.125 0.000 1.039 264 S CA 1.863 60.143 58.200 0.133 0.000 1.042 264 S CB -0.662 62.579 63.200 0.068 0.000 0.915 264 S HN 0.438 nan 8.310 nan 0.000 0.439 265 E N 0.910 121.163 120.200 0.087 0.000 2.072 265 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 265 E C 1.952 178.639 176.600 0.145 0.000 0.985 265 E CA 1.550 58.009 56.400 0.098 0.000 0.801 265 E CB -0.350 29.375 29.700 0.042 0.000 0.750 265 E HN 0.635 nan 8.360 nan 0.000 0.452 266 T N 1.285 115.924 114.554 0.140 0.000 2.708 266 T HA -0.112 4.237 4.350 -0.000 0.000 0.266 266 T C 1.835 176.627 174.700 0.153 0.000 1.037 266 T CA 1.132 63.331 62.100 0.165 0.000 1.146 266 T CB -0.146 68.880 68.868 0.263 0.000 0.865 266 T HN 0.162 nan 8.240 nan 0.000 0.435 267 L N 0.063 121.387 121.223 0.169 0.000 2.141 267 L HA -0.072 4.268 4.340 -0.000 0.000 0.209 267 L C 2.534 179.452 176.870 0.080 0.000 1.094 267 L CA 1.323 56.219 54.840 0.094 0.000 0.763 267 L CB -0.566 41.548 42.059 0.092 0.000 0.908 267 L HN 0.349 nan 8.230 nan 0.000 0.437 268 H N 0.538 119.626 119.070 0.030 0.000 2.326 268 H HA -0.130 4.426 4.556 -0.000 0.000 0.301 268 H C 2.007 177.337 175.328 0.003 0.000 1.081 268 H CA 2.138 58.193 56.048 0.011 0.000 1.334 268 H CB -0.037 29.739 29.762 0.023 0.000 1.385 268 H HN 0.295 nan 8.280 nan 0.000 0.504 269 N N -0.378 118.309 118.700 -0.023 0.000 2.166 269 N HA -0.117 4.623 4.740 -0.000 0.000 0.186 269 N C 1.819 177.276 175.510 -0.088 0.000 1.019 269 N CA 1.011 54.020 53.050 -0.068 0.000 0.856 269 N CB 0.012 38.523 38.487 0.040 0.000 0.993 269 N HN 0.277 nan 8.380 nan 0.000 0.426 270 L N 1.201 122.393 121.223 -0.052 0.000 2.093 270 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 270 L C 2.522 179.326 176.870 -0.110 0.000 1.085 270 L CA 1.037 55.843 54.840 -0.056 0.000 0.755 270 L CB -0.240 41.799 42.059 -0.033 0.000 0.904 270 L HN 0.183 nan 8.230 nan 0.000 0.435 271 K N 0.437 120.748 120.400 -0.147 0.000 2.057 271 K HA -0.180 4.140 4.320 -0.000 0.000 0.206 271 K C 1.714 178.128 176.600 -0.310 0.000 1.050 271 K CA 1.698 57.870 56.287 -0.192 0.000 0.935 271 K CB -0.061 32.338 32.500 -0.167 0.000 0.715 271 K HN 0.410 nan 8.250 nan 0.000 0.439 272 N N 0.436 118.903 118.700 -0.389 0.000 2.084 272 N HA -0.172 4.567 4.740 -0.000 0.000 0.190 272 N C 1.970 177.233 175.510 -0.411 0.000 1.030 272 N CA 1.417 54.143 53.050 -0.541 0.000 0.849 272 N CB -0.085 38.211 38.487 -0.320 0.000 1.012 272 N HN 0.210 nan 8.380 nan 0.000 0.423 273 M N 1.011 120.513 119.600 -0.163 0.000 2.108 273 M HA -0.146 4.334 4.480 -0.000 0.000 0.261 273 M C 2.034 178.287 176.300 -0.078 0.000 1.066 273 M CA 1.503 56.773 55.300 -0.051 0.000 1.107 273 M CB 0.001 32.588 32.600 -0.022 0.000 1.356 273 M HN 0.185 nan 8.290 nan 0.000 0.406 274 A N -0.370 122.375 122.820 -0.124 0.000 1.898 274 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 274 A C 2.026 179.532 177.584 -0.131 0.000 1.181 274 A CA 1.771 53.751 52.037 -0.095 0.000 0.620 274 A CB -0.839 18.120 19.000 -0.068 0.000 0.819 274 A HN 0.727 nan 8.150 nan 0.000 0.442 275 Q N -1.501 118.144 119.800 -0.258 0.000 2.083 275 Q HA -0.112 4.228 4.340 -0.000 0.000 0.198 275 Q C 0.941 176.835 176.000 -0.176 0.000 0.969 275 Q CA 1.321 56.949 55.803 -0.292 0.000 0.838 275 Q CB -0.123 28.304 28.738 -0.519 0.000 0.900 275 Q HN 0.586 nan 8.270 nan 0.000 0.436 276 F N 0.001 119.929 119.950 -0.037 0.000 2.804 276 F HA 0.142 4.669 4.527 -0.000 0.000 0.303 276 F C 1.728 177.505 175.800 -0.038 0.000 1.154 276 F CA 0.143 58.124 58.000 -0.032 0.000 1.401 276 F CB 0.203 39.187 39.000 -0.027 0.000 1.106 276 F HN -0.023 nan 8.300 nan 0.000 0.568 277 S N -0.917 114.823 115.700 0.068 0.000 2.535 277 S HA 0.156 4.626 4.470 -0.000 0.000 0.214 277 S C 0.634 175.184 174.600 -0.083 0.000 0.980 277 S CA -0.029 58.175 58.200 0.007 0.000 0.907 277 S CB 0.276 63.457 63.200 -0.032 0.000 0.790 277 S HN -0.084 nan 8.310 nan 0.000 0.510 278 V N 2.865 122.716 119.914 -0.105 0.000 2.439 278 V HA 0.367 4.487 4.120 -0.000 0.000 0.282 278 V C -0.249 175.814 176.094 -0.053 0.000 1.039 278 V CA -0.444 61.743 62.300 -0.187 0.000 0.913 278 V CB 1.248 32.945 31.823 -0.209 0.000 0.983 278 V HN 0.287 nan 8.190 nan 0.000 0.460 279 L N 6.168 127.355 121.223 -0.060 0.000 2.265 279 L HA 0.503 4.843 4.340 -0.000 0.000 0.289 279 L C -0.359 176.523 176.870 0.020 0.000 1.033 279 L CA -0.180 54.662 54.840 0.004 0.000 0.814 279 L CB 1.143 43.216 42.059 0.022 0.000 1.203 279 L HN 0.461 nan 8.230 nan 0.000 0.423 280 L N 3.938 125.185 121.223 0.039 0.000 2.360 280 L HA 0.503 4.843 4.340 -0.000 0.000 0.271 280 L C -1.388 175.508 176.870 0.043 0.000 1.057 280 L CA -1.735 53.136 54.840 0.051 0.000 0.803 280 L CB 0.464 42.558 42.059 0.058 0.000 1.207 280 L HN 0.448 nan 8.230 nan 0.000 0.445 281 P HA 0.000 nan 4.420 nan 0.000 0.216 281 P CA 0.000 63.121 63.100 0.035 0.000 0.800 281 P CB 0.000 31.721 31.700 0.035 0.000 0.726