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 1iy8_1_D DATA FIRST_RESID 10 DATA SEQUENCE RFTDRVVLIT GGGSGLGRAT AVRLAAEGAK LSLVDVSSEG LEASKAAVLE DATA SEQUENCE TAPDAEVLTT VADVSDEAQV EAYVTATTER FGRIDGFFNN AGIEGKQNPT DATA SEQUENCE ESFTAAEFDK VVSINLRGVF LGLEKVLKIM REQGSGMVVN TASVGGIRGI DATA SEQUENCE GNQSGYAAAK HGVVGLTRNS AVEYGRYGIR INAIAPGAIW TPMVENSMKQ DATA SEQUENCE LDPENPRKAA EEFIQVNPSK RYGEAPEIAA VVAFLLSDDA SYVNATVVPI DATA SEQUENCE DGGQSAAY 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 10 R HA 0.000 nan 4.340 nan 0.000 0.208 10 R C 0.000 176.022 176.300 -0.464 0.000 0.893 10 R CA 0.000 55.973 56.100 -0.212 0.000 0.921 10 R CB 0.000 30.130 30.300 -0.284 0.000 0.687 11 F N 1.225 121.167 119.950 -0.014 0.000 2.735 11 F HA 0.249 4.776 4.527 -0.000 0.000 0.308 11 F C 0.357 176.141 175.800 -0.028 0.000 1.112 11 F CA -0.190 57.795 58.000 -0.025 0.000 1.235 11 F CB 1.310 40.289 39.000 -0.034 0.000 1.027 11 F HN -0.275 nan 8.300 nan 0.000 0.528 12 T N 2.074 116.678 114.554 0.083 0.000 2.778 12 T HA -0.061 4.288 4.350 -0.001 0.000 0.282 12 T C 0.287 175.010 174.700 0.039 0.000 0.983 12 T CA 0.711 62.843 62.100 0.054 0.000 1.193 12 T CB -0.121 68.762 68.868 0.026 0.000 0.938 12 T HN 0.305 nan 8.240 nan 0.000 0.523 13 D N 1.171 121.593 120.400 0.036 0.000 3.077 13 D HA -0.159 4.480 4.640 -0.001 0.000 0.217 13 D C 0.396 176.698 176.300 0.005 0.000 1.162 13 D CA 1.031 55.041 54.000 0.018 0.000 0.943 13 D CB -0.567 40.246 40.800 0.023 0.000 1.122 13 D HN 0.603 nan 8.370 nan 0.000 0.413 14 R N 0.098 120.619 120.500 0.034 0.000 2.357 14 R HA 0.482 4.822 4.340 -0.001 0.000 0.296 14 R C 0.036 176.321 176.300 -0.024 0.000 1.052 14 R CA -0.599 55.527 56.100 0.043 0.000 0.988 14 R CB 1.498 31.881 30.300 0.139 0.000 1.025 14 R HN -0.136 nan 8.270 nan 0.000 0.469 15 V N 4.182 124.049 119.914 -0.080 0.000 2.406 15 V HA 0.201 4.320 4.120 -0.001 0.000 0.272 15 V C 0.071 176.110 176.094 -0.093 0.000 1.043 15 V CA -0.498 61.672 62.300 -0.216 0.000 0.915 15 V CB 1.409 33.089 31.823 -0.240 0.000 0.988 15 V HN 0.437 nan 8.190 nan 0.000 0.466 16 V N 6.418 126.262 119.914 -0.116 0.000 2.487 16 V HA 0.447 4.567 4.120 -0.001 0.000 0.298 16 V C -0.384 175.720 176.094 0.015 0.000 1.028 16 V CA -0.642 61.647 62.300 -0.018 0.000 0.860 16 V CB 1.789 33.570 31.823 -0.070 0.000 0.991 16 V HN 0.692 nan 8.190 nan 0.000 0.427 17 L N 7.033 128.334 121.223 0.130 0.000 2.282 17 L HA 0.680 5.019 4.340 -0.001 0.000 0.288 17 L C -0.641 176.389 176.870 0.267 0.000 1.033 17 L CA 0.299 55.251 54.840 0.186 0.000 0.807 17 L CB 0.948 43.128 42.059 0.201 0.000 1.209 17 L HN 0.559 nan 8.230 nan 0.000 0.423 18 I N 4.448 125.099 120.570 0.134 0.000 2.439 18 I HA 0.335 4.504 4.170 -0.001 0.000 0.285 18 I C -0.044 176.031 176.117 -0.069 0.000 1.021 18 I CA -0.570 60.778 61.300 0.080 0.000 1.091 18 I CB 2.059 40.124 38.000 0.108 0.000 1.242 18 I HN 0.693 nan 8.210 nan 0.000 0.439 19 T N 1.193 115.644 114.554 -0.172 0.000 2.922 19 T HA 0.556 4.906 4.350 -0.001 0.000 0.285 19 T C 1.003 175.553 174.700 -0.250 0.000 1.005 19 T CA 0.132 62.085 62.100 -0.245 0.000 1.061 19 T CB 1.640 70.365 68.868 -0.238 0.000 1.007 19 T HN 1.071 nan 8.240 nan 0.000 0.502 20 G N 0.826 109.512 108.800 -0.190 0.000 2.176 20 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.252 20 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.252 20 G C 0.875 175.702 174.900 -0.121 0.000 1.024 20 G CA 0.137 45.142 45.100 -0.159 0.000 0.755 20 G HN 1.457 nan 8.290 nan 0.000 0.507 21 G N -0.250 108.492 108.800 -0.097 0.000 2.848 21 G HA2 0.358 4.317 3.960 -0.001 0.000 0.208 21 G HA3 0.358 4.317 3.960 -0.001 0.000 0.208 21 G C 1.331 176.211 174.900 -0.033 0.000 1.152 21 G CA 1.028 46.100 45.100 -0.046 0.000 0.789 21 G HN 1.308 nan 8.290 nan 0.000 0.531 22 G N -0.766 108.008 108.800 -0.043 0.000 3.141 22 G HA2 0.398 4.358 3.960 -0.001 0.000 0.218 22 G HA3 0.398 4.358 3.960 -0.001 0.000 0.218 22 G C 0.287 175.167 174.900 -0.032 0.000 1.170 22 G CA 0.737 45.817 45.100 -0.033 0.000 0.769 22 G HN 0.537 nan 8.290 nan 0.000 0.546 23 S N -3.004 112.676 115.700 -0.034 0.000 2.636 23 S HA 0.530 4.999 4.470 -0.001 0.000 0.266 23 S C 0.957 175.540 174.600 -0.028 0.000 1.147 23 S CA 0.674 58.853 58.200 -0.035 0.000 0.815 23 S CB 0.518 63.689 63.200 -0.049 0.000 1.119 23 S HN 1.443 nan 8.310 nan 0.000 0.470 24 G N 1.837 110.618 108.800 -0.032 0.000 2.698 24 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.346 24 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.346 24 G C 1.052 175.964 174.900 0.021 0.000 1.287 24 G CA 1.034 46.122 45.100 -0.021 0.000 0.990 24 G HN 1.125 nan 8.290 nan 0.000 0.545 25 L N 1.357 122.608 121.223 0.047 0.000 2.083 25 L HA 0.034 4.374 4.340 -0.001 0.000 0.209 25 L C 3.309 180.301 176.870 0.204 0.000 1.083 25 L CA 1.647 56.564 54.840 0.128 0.000 0.752 25 L CB -1.087 41.079 42.059 0.179 0.000 0.899 25 L HN 0.662 nan 8.230 nan 0.000 0.433 26 G N -0.061 108.815 108.800 0.127 0.000 2.418 26 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.217 26 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.217 26 G C 1.776 176.734 174.900 0.096 0.000 1.158 26 G CA 0.674 45.855 45.100 0.135 0.000 0.771 26 G HN 0.261 nan 8.290 nan 0.000 0.545 27 R N 0.504 121.030 120.500 0.043 0.000 2.066 27 R HA 0.069 4.408 4.340 -0.001 0.000 0.232 27 R C 2.858 179.170 176.300 0.020 0.000 1.131 27 R CA 1.438 57.550 56.100 0.021 0.000 0.955 27 R CB -0.415 29.889 30.300 0.005 0.000 0.851 27 R HN 0.262 nan 8.270 nan 0.000 0.432 28 A N -0.008 122.829 122.820 0.029 0.000 1.933 28 A HA -0.133 4.187 4.320 -0.001 0.000 0.218 28 A C 2.133 179.711 177.584 -0.009 0.000 1.175 28 A CA 2.030 54.076 52.037 0.016 0.000 0.628 28 A CB -0.798 18.219 19.000 0.028 0.000 0.814 28 A HN 0.467 nan 8.150 nan 0.000 0.444 29 T N 0.067 114.621 114.554 -0.000 0.000 2.821 29 T HA 0.066 4.416 4.350 -0.001 0.000 0.267 29 T C 2.220 176.862 174.700 -0.098 0.000 1.046 29 T CA 1.296 63.343 62.100 -0.087 0.000 1.139 29 T CB -0.368 68.415 68.868 -0.141 0.000 0.871 29 T HN 0.590 nan 8.240 nan 0.000 0.454 30 A N 1.088 123.886 122.820 -0.037 0.000 1.902 30 A HA -0.058 4.261 4.320 -0.001 0.000 0.217 30 A C 2.567 180.112 177.584 -0.065 0.000 1.181 30 A CA 1.365 53.372 52.037 -0.051 0.000 0.623 30 A CB -1.050 17.942 19.000 -0.014 0.000 0.818 30 A HN 0.346 nan 8.150 nan 0.000 0.443 31 V N 0.164 120.053 119.914 -0.042 0.000 2.295 31 V HA -0.252 3.868 4.120 -0.001 0.000 0.246 31 V C 2.706 178.770 176.094 -0.051 0.000 1.049 31 V CA 2.438 64.717 62.300 -0.035 0.000 1.024 31 V CB -0.813 31.000 31.823 -0.017 0.000 0.648 31 V HN 0.681 nan 8.190 nan 0.000 0.447 32 R N 0.512 120.972 120.500 -0.067 0.000 2.081 32 R HA -0.085 4.254 4.340 -0.001 0.000 0.235 32 R C 2.032 178.260 176.300 -0.121 0.000 1.131 32 R CA 1.788 57.843 56.100 -0.074 0.000 0.960 32 R CB -0.841 29.413 30.300 -0.077 0.000 0.856 32 R HN 0.488 nan 8.270 nan 0.000 0.436 33 L N -0.119 120.973 121.223 -0.218 0.000 2.093 33 L HA -0.029 4.310 4.340 -0.001 0.000 0.208 33 L C 2.488 179.242 176.870 -0.193 0.000 1.085 33 L CA 1.259 55.879 54.840 -0.367 0.000 0.755 33 L CB -0.661 41.089 42.059 -0.515 0.000 0.904 33 L HN 0.337 nan 8.230 nan 0.000 0.435 34 A N 0.127 122.877 122.820 -0.118 0.000 1.969 34 A HA -0.113 4.206 4.320 -0.001 0.000 0.218 34 A C 2.508 180.079 177.584 -0.022 0.000 1.169 34 A CA 1.523 53.526 52.037 -0.057 0.000 0.635 34 A CB -0.559 18.417 19.000 -0.039 0.000 0.810 34 A HN 0.387 nan 8.150 nan 0.000 0.445 35 A N -0.215 122.592 122.820 -0.021 0.000 2.015 35 A HA -0.098 4.221 4.320 -0.001 0.000 0.219 35 A C 1.648 179.251 177.584 0.031 0.000 1.163 35 A CA 1.330 53.370 52.037 0.005 0.000 0.646 35 A CB -0.323 18.678 19.000 0.003 0.000 0.806 35 A HN 0.619 nan 8.150 nan 0.000 0.448 36 E N -1.396 118.832 120.200 0.047 0.000 2.444 36 E HA 0.294 4.644 4.350 -0.001 0.000 0.191 36 E C 0.948 177.635 176.600 0.146 0.000 1.041 36 E CA 0.238 56.716 56.400 0.130 0.000 0.883 36 E CB -0.005 29.862 29.700 0.278 0.000 1.024 36 E HN 0.704 nan 8.360 nan 0.000 0.470 37 G N 1.355 110.203 108.800 0.080 0.000 2.175 37 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.244 37 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.244 37 G C 0.466 175.405 174.900 0.065 0.000 0.982 37 G CA -0.005 45.137 45.100 0.071 0.000 0.641 37 G HN 0.470 nan 8.290 nan 0.000 0.527 38 A N -0.087 122.764 122.820 0.052 0.000 2.366 38 A HA 0.638 4.958 4.320 -0.001 0.000 0.249 38 A C 0.571 178.110 177.584 -0.075 0.000 1.084 38 A CA 0.466 52.504 52.037 0.000 0.000 0.794 38 A CB 0.402 19.339 19.000 -0.104 0.000 1.034 38 A HN 0.401 nan 8.150 nan 0.000 0.491 39 K N 0.411 120.713 120.400 -0.164 0.000 2.159 39 K HA 0.633 4.953 4.320 -0.001 0.000 0.266 39 K C -1.217 175.150 176.600 -0.389 0.000 0.975 39 K CA -0.105 55.996 56.287 -0.310 0.000 0.865 39 K CB 1.349 33.510 32.500 -0.564 0.000 1.087 39 K HN 0.575 nan 8.250 nan 0.000 0.446 40 L N 0.811 121.876 121.223 -0.264 0.000 2.354 40 L HA 0.430 4.769 4.340 -0.001 0.000 0.269 40 L C -0.324 176.566 176.870 0.033 0.000 1.005 40 L CA -0.801 53.958 54.840 -0.136 0.000 0.819 40 L CB 2.143 44.173 42.059 -0.049 0.000 1.311 40 L HN 0.498 nan 8.230 nan 0.000 0.423 41 S N 2.990 118.730 115.700 0.067 0.000 2.733 41 S HA 0.638 5.108 4.470 -0.001 0.000 0.307 41 S C -0.910 173.735 174.600 0.074 0.000 1.127 41 S CA -0.555 57.749 58.200 0.173 0.000 1.097 41 S CB 0.378 63.721 63.200 0.238 0.000 1.003 41 S HN 0.446 nan 8.310 nan 0.000 0.477 42 L N 4.714 125.966 121.223 0.049 0.000 2.295 42 L HA 0.722 5.062 4.340 -0.001 0.000 0.285 42 L C -0.698 176.144 176.870 -0.047 0.000 1.035 42 L CA -0.961 53.877 54.840 -0.003 0.000 0.806 42 L CB 1.734 43.795 42.059 0.003 0.000 1.214 42 L HN 0.306 nan 8.230 nan 0.000 0.426 43 V N 2.028 121.870 119.914 -0.120 0.000 2.604 43 V HA 0.600 4.719 4.120 -0.001 0.000 0.305 43 V C -0.622 175.383 176.094 -0.149 0.000 1.043 43 V CA -0.494 61.695 62.300 -0.185 0.000 0.888 43 V CB 2.185 33.727 31.823 -0.468 0.000 0.995 43 V HN 0.794 nan 8.190 nan 0.000 0.429 44 D N 1.409 121.751 120.400 -0.097 0.000 2.694 44 D HA 0.222 4.862 4.640 -0.001 0.000 0.260 44 D C 0.346 176.622 176.300 -0.041 0.000 1.250 44 D CA -0.230 53.726 54.000 -0.072 0.000 0.763 44 D CB 2.816 43.581 40.800 -0.059 0.000 1.311 44 D HN 0.369 nan 8.370 nan 0.000 0.420 45 V N -0.501 119.394 119.914 -0.032 0.000 3.129 45 V HA 0.167 4.286 4.120 -0.001 0.000 0.259 45 V C 0.980 177.064 176.094 -0.016 0.000 1.116 45 V CA 0.558 62.848 62.300 -0.016 0.000 1.127 45 V CB 0.078 31.894 31.823 -0.012 0.000 0.742 45 V HN 0.317 nan 8.190 nan 0.000 0.474 46 S N 1.276 116.962 115.700 -0.023 0.000 2.410 46 S HA 0.349 4.819 4.470 -0.001 0.000 0.304 46 S C 1.394 175.983 174.600 -0.018 0.000 1.095 46 S CA 0.116 58.303 58.200 -0.021 0.000 1.089 46 S CB 1.123 64.307 63.200 -0.026 0.000 0.968 46 S HN 0.737 nan 8.310 nan 0.000 0.480 47 S N 3.912 119.604 115.700 -0.013 0.000 2.383 47 S HA -0.104 4.365 4.470 -0.001 0.000 0.227 47 S C 1.663 176.257 174.600 -0.010 0.000 1.026 47 S CA 0.744 58.938 58.200 -0.010 0.000 0.981 47 S CB -0.447 62.749 63.200 -0.006 0.000 0.818 47 S HN 0.795 nan 8.310 nan 0.000 0.472 48 E N 2.308 122.501 120.200 -0.012 0.000 2.077 48 E HA -0.090 4.260 4.350 -0.001 0.000 0.193 48 E C 2.174 178.766 176.600 -0.014 0.000 0.989 48 E CA 1.480 57.873 56.400 -0.012 0.000 0.800 48 E CB -1.049 28.643 29.700 -0.013 0.000 0.746 48 E HN 0.575 nan 8.360 nan 0.000 0.452 49 G N 1.682 110.471 108.800 -0.018 0.000 2.446 49 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.217 49 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.217 49 G C 1.868 176.758 174.900 -0.017 0.000 1.168 49 G CA 0.936 46.023 45.100 -0.021 0.000 0.771 49 G HN 0.271 nan 8.290 nan 0.000 0.551 50 L N 0.122 121.335 121.223 -0.016 0.000 2.046 50 L HA -0.075 4.265 4.340 -0.001 0.000 0.208 50 L C 2.782 179.649 176.870 -0.005 0.000 1.077 50 L CA 1.626 56.460 54.840 -0.011 0.000 0.747 50 L CB -0.399 41.654 42.059 -0.010 0.000 0.896 50 L HN 0.384 nan 8.230 nan 0.000 0.432 51 E N 0.419 120.616 120.200 -0.004 0.000 2.051 51 E HA -0.262 4.087 4.350 -0.001 0.000 0.192 51 E C 2.202 178.801 176.600 -0.001 0.000 0.991 51 E CA 1.311 57.710 56.400 -0.001 0.000 0.799 51 E CB -0.013 29.685 29.700 -0.003 0.000 0.748 51 E HN 0.456 nan 8.360 nan 0.000 0.449 52 A N 0.344 123.161 122.820 -0.005 0.000 1.930 52 A HA -0.129 4.191 4.320 -0.001 0.000 0.217 52 A C 2.366 179.948 177.584 -0.003 0.000 1.175 52 A CA 1.679 53.713 52.037 -0.005 0.000 0.627 52 A CB -0.480 18.515 19.000 -0.008 0.000 0.815 52 A HN 0.274 nan 8.150 nan 0.000 0.443 53 S N -0.650 115.047 115.700 -0.004 0.000 2.368 53 S HA -0.138 4.332 4.470 -0.001 0.000 0.224 53 S C 2.016 176.617 174.600 0.002 0.000 1.029 53 S CA 1.617 59.816 58.200 -0.002 0.000 0.988 53 S CB -0.204 62.993 63.200 -0.005 0.000 0.838 53 S HN 0.692 nan 8.310 nan 0.000 0.462 54 K N 1.385 121.788 120.400 0.005 0.000 2.097 54 K HA -0.020 4.299 4.320 -0.001 0.000 0.206 54 K C 2.155 178.760 176.600 0.009 0.000 1.049 54 K CA 1.118 57.412 56.287 0.011 0.000 0.933 54 K CB -0.329 32.181 32.500 0.016 0.000 0.717 54 K HN 0.278 nan 8.250 nan 0.000 0.442 55 A N 1.063 123.887 122.820 0.006 0.000 1.902 55 A HA -0.103 4.217 4.320 -0.001 0.000 0.217 55 A C 2.344 179.931 177.584 0.005 0.000 1.181 55 A CA 1.846 53.887 52.037 0.006 0.000 0.623 55 A CB -0.874 18.128 19.000 0.004 0.000 0.818 55 A HN 0.482 nan 8.150 nan 0.000 0.443 56 A N -0.596 122.226 122.820 0.003 0.000 1.902 56 A HA -0.004 4.316 4.320 -0.001 0.000 0.217 56 A C 2.243 179.829 177.584 0.002 0.000 1.181 56 A CA 1.810 53.848 52.037 0.003 0.000 0.623 56 A CB -0.927 18.074 19.000 0.002 0.000 0.818 56 A HN 0.379 nan 8.150 nan 0.000 0.443 57 V N 0.222 120.137 119.914 0.002 0.000 2.261 57 V HA -0.258 3.862 4.120 -0.001 0.000 0.246 57 V C 2.531 178.627 176.094 0.004 0.000 1.047 57 V CA 1.994 64.294 62.300 -0.000 0.000 1.015 57 V CB -0.769 31.054 31.823 -0.000 0.000 0.642 57 V HN 0.587 nan 8.190 nan 0.000 0.446 58 L N -0.357 120.871 121.223 0.008 0.000 2.191 58 L HA -0.193 4.147 4.340 -0.001 0.000 0.212 58 L C 2.471 179.346 176.870 0.009 0.000 1.103 58 L CA 1.424 56.271 54.840 0.011 0.000 0.769 58 L CB -0.637 41.430 42.059 0.013 0.000 0.908 58 L HN 0.436 nan 8.230 nan 0.000 0.438 59 E N -0.587 119.617 120.200 0.007 0.000 2.152 59 E HA -0.138 4.212 4.350 -0.001 0.000 0.192 59 E C 2.038 178.642 176.600 0.007 0.000 0.983 59 E CA 1.523 57.927 56.400 0.007 0.000 0.818 59 E CB 0.054 29.758 29.700 0.006 0.000 0.758 59 E HN 0.417 nan 8.360 nan 0.000 0.467 60 T N -0.062 114.495 114.554 0.005 0.000 2.937 60 T HA 0.123 4.472 4.350 -0.001 0.000 0.260 60 T C 0.598 175.302 174.700 0.007 0.000 1.051 60 T CA 0.914 63.017 62.100 0.005 0.000 1.141 60 T CB 0.356 69.225 68.868 0.001 0.000 0.879 60 T HN 0.074 nan 8.240 nan 0.000 0.459 61 A N 1.573 124.397 122.820 0.007 0.000 2.815 61 A HA 0.613 4.933 4.320 -0.001 0.000 0.318 61 A C -2.241 175.351 177.584 0.013 0.000 1.186 61 A CA -1.249 50.794 52.037 0.010 0.000 0.754 61 A CB 1.005 20.009 19.000 0.007 0.000 1.151 61 A HN 0.028 nan 8.150 nan 0.000 0.452 62 P HA -0.115 nan 4.420 nan 0.000 0.221 62 P C 0.404 177.716 177.300 0.020 0.000 1.145 62 P CA 1.201 64.311 63.100 0.016 0.000 0.795 62 P CB 0.319 32.027 31.700 0.014 0.000 0.775 63 D N -1.157 119.256 120.400 0.021 0.000 2.339 63 D HA 0.125 4.764 4.640 -0.001 0.000 0.217 63 D C 0.792 177.111 176.300 0.033 0.000 1.050 63 D CA 0.118 54.134 54.000 0.026 0.000 0.856 63 D CB -0.015 40.800 40.800 0.024 0.000 0.922 63 D HN 0.099 nan 8.370 nan 0.000 0.518 64 A N 1.062 123.900 122.820 0.030 0.000 2.407 64 A HA 0.160 4.479 4.320 -0.001 0.000 0.248 64 A C 0.328 177.946 177.584 0.058 0.000 1.082 64 A CA -0.107 51.951 52.037 0.034 0.000 0.785 64 A CB 0.546 19.557 19.000 0.018 0.000 1.020 64 A HN -0.026 nan 8.150 nan 0.000 0.489 65 E N 0.925 121.177 120.200 0.086 0.000 2.109 65 E HA 0.465 4.815 4.350 -0.001 0.000 0.278 65 E C -1.306 175.411 176.600 0.195 0.000 0.954 65 E CA -0.422 56.077 56.400 0.164 0.000 0.779 65 E CB 1.606 31.472 29.700 0.277 0.000 1.093 65 E HN 0.341 nan 8.360 nan 0.000 0.401 66 V N 4.520 124.539 119.914 0.175 0.000 2.483 66 V HA 0.288 4.407 4.120 -0.001 0.000 0.297 66 V C -0.673 175.520 176.094 0.165 0.000 1.027 66 V CA -0.878 61.519 62.300 0.162 0.000 0.855 66 V CB 1.521 33.391 31.823 0.078 0.000 0.995 66 V HN 0.501 nan 8.190 nan 0.000 0.424 67 L N 5.249 126.606 121.223 0.223 0.000 2.325 67 L HA 0.927 5.266 4.340 -0.001 0.000 0.278 67 L C 0.269 177.197 176.870 0.095 0.000 1.023 67 L CA 0.432 55.352 54.840 0.134 0.000 0.811 67 L CB 2.150 44.297 42.059 0.148 0.000 1.249 67 L HN 0.881 nan 8.230 nan 0.000 0.431 68 T N 0.226 114.809 114.554 0.049 0.000 2.876 68 T HA 0.792 5.141 4.350 -0.001 0.000 0.289 68 T C -0.455 174.258 174.700 0.022 0.000 1.014 68 T CA -0.592 61.526 62.100 0.030 0.000 0.986 68 T CB 1.544 70.423 68.868 0.017 0.000 1.021 68 T HN 0.625 nan 8.240 nan 0.000 0.458 69 T N 2.080 116.643 114.554 0.015 0.000 2.971 69 T HA 0.477 4.827 4.350 -0.001 0.000 0.304 69 T C -0.434 174.271 174.700 0.009 0.000 1.038 69 T CA -0.629 61.484 62.100 0.023 0.000 1.007 69 T CB 1.603 70.505 68.868 0.056 0.000 1.055 69 T HN 0.683 nan 8.240 nan 0.000 0.451 70 V N 2.890 122.813 119.914 0.016 0.000 2.432 70 V HA 0.775 4.895 4.120 -0.001 0.000 0.271 70 V C 0.250 176.364 176.094 0.033 0.000 1.046 70 V CA -0.149 62.158 62.300 0.011 0.000 0.945 70 V CB 0.486 32.313 31.823 0.008 0.000 0.992 70 V HN 1.137 nan 8.190 nan 0.000 0.471 71 A N 3.916 126.756 122.820 0.032 0.000 2.589 71 A HA 0.613 4.932 4.320 -0.001 0.000 0.296 71 A C -1.383 176.237 177.584 0.060 0.000 1.062 71 A CA -0.636 51.446 52.037 0.075 0.000 0.686 71 A CB 1.716 20.823 19.000 0.178 0.000 1.282 71 A HN 0.643 nan 8.150 nan 0.000 0.404 72 D N 1.957 122.399 120.400 0.070 0.000 2.373 72 D HA 0.331 4.970 4.640 -0.001 0.000 0.227 72 D C 1.422 177.776 176.300 0.089 0.000 1.091 72 D CA 0.173 54.206 54.000 0.055 0.000 0.840 72 D CB 1.535 42.358 40.800 0.037 0.000 1.060 72 D HN 0.743 nan 8.370 nan 0.000 0.502 73 V N 2.318 122.288 119.914 0.095 0.000 2.867 73 V HA -0.160 3.960 4.120 -0.001 0.000 0.260 73 V C 1.687 177.841 176.094 0.100 0.000 1.099 73 V CA 1.890 64.275 62.300 0.141 0.000 1.122 73 V CB -1.079 30.813 31.823 0.116 0.000 0.708 73 V HN 0.524 nan 8.190 nan 0.000 0.490 74 S N -0.652 115.088 115.700 0.066 0.000 2.527 74 S HA -0.006 4.463 4.470 -0.001 0.000 0.222 74 S C 0.815 175.446 174.600 0.052 0.000 0.985 74 S CA 0.533 58.765 58.200 0.054 0.000 0.921 74 S CB -0.423 62.799 63.200 0.036 0.000 0.772 74 S HN 0.680 nan 8.310 nan 0.000 0.529 75 D N 1.760 122.190 120.400 0.051 0.000 2.373 75 D HA 0.229 4.869 4.640 -0.001 0.000 0.227 75 D C 0.790 177.105 176.300 0.026 0.000 1.091 75 D CA -0.346 53.676 54.000 0.037 0.000 0.840 75 D CB 1.421 42.240 40.800 0.033 0.000 1.060 75 D HN 0.330 nan 8.370 nan 0.000 0.502 76 E N 3.041 123.251 120.200 0.017 0.000 2.097 76 E HA -0.261 4.088 4.350 -0.001 0.000 0.196 76 E C 1.558 178.133 176.600 -0.042 0.000 1.000 76 E CA 1.357 57.750 56.400 -0.011 0.000 0.804 76 E CB 0.179 29.881 29.700 0.003 0.000 0.740 76 E HN 0.574 nan 8.360 nan 0.000 0.454 77 A N 0.588 123.394 122.820 -0.023 0.000 1.933 77 A HA -0.225 4.094 4.320 -0.001 0.000 0.218 77 A C 2.023 179.585 177.584 -0.037 0.000 1.175 77 A CA 1.559 53.577 52.037 -0.031 0.000 0.628 77 A CB -0.406 18.586 19.000 -0.014 0.000 0.814 77 A HN 0.342 nan 8.150 nan 0.000 0.444 78 Q N -0.651 119.143 119.800 -0.010 0.000 2.245 78 Q HA -0.026 4.313 4.340 -0.001 0.000 0.201 78 Q C 2.024 178.023 176.000 -0.002 0.000 0.955 78 Q CA 1.139 56.956 55.803 0.023 0.000 0.870 78 Q CB -0.139 28.638 28.738 0.064 0.000 0.945 78 Q HN 0.515 nan 8.270 nan 0.000 0.461 79 V N 1.321 121.174 119.914 -0.101 0.000 2.323 79 V HA -0.224 3.895 4.120 -0.001 0.000 0.244 79 V C 1.868 177.571 176.094 -0.652 0.000 1.041 79 V CA 1.775 63.814 62.300 -0.436 0.000 1.025 79 V CB -0.396 31.265 31.823 -0.270 0.000 0.656 79 V HN 0.340 nan 8.190 nan 0.000 0.451 80 E N 0.434 120.435 120.200 -0.332 0.000 2.153 80 E HA -0.188 4.161 4.350 -0.001 0.000 0.194 80 E C 2.295 178.764 176.600 -0.219 0.000 0.988 80 E CA 1.245 57.482 56.400 -0.271 0.000 0.811 80 E CB -0.286 29.318 29.700 -0.159 0.000 0.746 80 E HN 0.608 nan 8.360 nan 0.000 0.466 81 A N 1.415 124.146 122.820 -0.148 0.000 1.898 81 A HA -0.196 4.124 4.320 -0.001 0.000 0.216 81 A C 2.117 179.699 177.584 -0.003 0.000 1.181 81 A CA 1.529 53.532 52.037 -0.057 0.000 0.620 81 A CB -0.768 18.228 19.000 -0.006 0.000 0.819 81 A HN 0.500 nan 8.150 nan 0.000 0.442 82 Y N -0.770 119.515 120.300 -0.024 0.000 2.373 82 Y HA 0.066 4.616 4.550 -0.001 0.000 0.293 82 Y C 1.807 177.688 175.900 -0.032 0.000 1.129 82 Y CA 0.834 58.925 58.100 -0.016 0.000 1.226 82 Y CB -1.072 37.387 38.460 -0.001 0.000 1.000 82 Y HN -0.015 nan 8.280 nan 0.000 0.549 83 V N 0.492 120.302 119.914 -0.173 0.000 2.379 83 V HA -0.235 3.885 4.120 -0.001 0.000 0.245 83 V C 2.323 178.384 176.094 -0.055 0.000 1.044 83 V CA 2.386 64.609 62.300 -0.129 0.000 1.036 83 V CB -1.084 30.543 31.823 -0.326 0.000 0.664 83 V HN 0.513 nan 8.190 nan 0.000 0.453 84 T N 0.535 115.043 114.554 -0.076 0.000 2.746 84 T HA -0.146 4.204 4.350 -0.001 0.000 0.267 84 T C 2.074 176.766 174.700 -0.015 0.000 1.039 84 T CA 1.578 63.649 62.100 -0.047 0.000 1.142 84 T CB -0.407 68.428 68.868 -0.055 0.000 0.866 84 T HN 0.554 nan 8.240 nan 0.000 0.444 85 A N 1.303 124.130 122.820 0.010 0.000 1.908 85 A HA -0.141 4.178 4.320 -0.001 0.000 0.218 85 A C 2.543 180.137 177.584 0.018 0.000 1.181 85 A CA 2.118 54.164 52.037 0.014 0.000 0.627 85 A CB -1.197 17.831 19.000 0.046 0.000 0.818 85 A HN 0.485 nan 8.150 nan 0.000 0.445 86 T N 0.088 114.690 114.554 0.079 0.000 2.777 86 T HA -0.130 4.220 4.350 -0.001 0.000 0.266 86 T C 2.173 176.951 174.700 0.130 0.000 1.040 86 T CA 2.125 64.316 62.100 0.153 0.000 1.141 86 T CB -0.681 68.299 68.868 0.187 0.000 0.868 86 T HN 0.818 nan 8.240 nan 0.000 0.444 87 T N 0.947 115.536 114.554 0.060 0.000 2.904 87 T HA 0.022 4.371 4.350 -0.001 0.000 0.267 87 T C 1.725 176.429 174.700 0.006 0.000 1.059 87 T CA 0.819 62.944 62.100 0.042 0.000 1.137 87 T CB -0.282 68.589 68.868 0.004 0.000 0.879 87 T HN 0.438 nan 8.240 nan 0.000 0.467 88 E N 0.682 120.866 120.200 -0.027 0.000 2.208 88 E HA -0.030 4.320 4.350 -0.001 0.000 0.193 88 E C 2.364 178.899 176.600 -0.108 0.000 0.988 88 E CA 0.629 56.996 56.400 -0.054 0.000 0.828 88 E CB -0.039 29.629 29.700 -0.053 0.000 0.763 88 E HN 0.363 nan 8.360 nan 0.000 0.478 89 R N 0.025 120.413 120.500 -0.188 0.000 2.090 89 R HA -0.003 4.337 4.340 -0.001 0.000 0.219 89 R C 1.185 177.169 176.300 -0.527 0.000 1.100 89 R CA 1.217 57.057 56.100 -0.433 0.000 0.991 89 R CB -0.005 29.885 30.300 -0.683 0.000 0.893 89 R HN 0.049 nan 8.270 nan 0.000 0.443 90 F N -1.373 118.580 119.950 0.006 0.000 2.727 90 F HA 0.421 4.948 4.527 -0.001 0.000 0.302 90 F C 1.520 177.322 175.800 0.004 0.000 1.107 90 F CA 0.292 58.297 58.000 0.008 0.000 1.277 90 F CB 0.728 39.736 39.000 0.014 0.000 1.079 90 F HN 0.260 nan 8.300 nan 0.000 0.594 91 G N 1.434 110.318 108.800 0.140 0.000 2.184 91 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.264 91 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.264 91 G C 0.382 175.326 174.900 0.073 0.000 0.975 91 G CA 0.454 45.602 45.100 0.081 0.000 0.642 91 G HN 0.587 nan 8.290 nan 0.000 0.536 92 R N -1.639 118.921 120.500 0.100 0.000 2.780 92 R HA 0.701 5.040 4.340 -0.001 0.000 0.280 92 R C -1.679 174.655 176.300 0.055 0.000 1.016 92 R CA -1.175 54.958 56.100 0.056 0.000 0.854 92 R CB 0.620 30.946 30.300 0.043 0.000 1.293 92 R HN 0.385 nan 8.270 nan 0.000 0.483 93 I N 1.504 122.085 120.570 0.019 0.000 2.503 93 I HA 0.224 4.393 4.170 -0.001 0.000 0.282 93 I C -0.357 175.769 176.117 0.016 0.000 1.059 93 I CA -0.671 60.634 61.300 0.009 0.000 1.081 93 I CB 2.069 40.048 38.000 -0.034 0.000 1.210 93 I HN 0.676 nan 8.210 nan 0.000 0.450 94 D N 4.165 124.583 120.400 0.030 0.000 2.240 94 D HA 0.112 4.752 4.640 -0.001 0.000 0.206 94 D C 0.913 177.266 176.300 0.088 0.000 0.963 94 D CA 0.669 54.699 54.000 0.050 0.000 0.863 94 D CB 1.000 41.830 40.800 0.049 0.000 0.973 94 D HN 0.623 nan 8.370 nan 0.000 0.501 95 G N -0.001 108.868 108.800 0.115 0.000 2.612 95 G HA2 0.469 4.429 3.960 -0.001 0.000 0.298 95 G HA3 0.469 4.429 3.960 -0.001 0.000 0.298 95 G C -1.941 173.105 174.900 0.244 0.000 1.336 95 G CA -0.443 44.755 45.100 0.165 0.000 0.953 95 G HN -0.037 nan 8.290 nan 0.000 0.482 96 F N 2.070 122.055 119.950 0.060 0.000 2.617 96 F HA 0.629 5.155 4.527 -0.001 0.000 0.325 96 F C -2.117 173.777 175.800 0.156 0.000 1.179 96 F CA -2.519 55.530 58.000 0.081 0.000 0.965 96 F CB 1.872 40.903 39.000 0.051 0.000 1.232 96 F HN 0.321 nan 8.300 nan 0.000 0.461 97 F N 7.202 127.029 119.950 -0.204 0.000 2.293 97 F HA 0.408 4.934 4.527 -0.001 0.000 0.370 97 F C -0.097 175.353 175.800 -0.584 0.000 1.090 97 F CA -1.128 56.673 58.000 -0.331 0.000 1.133 97 F CB 0.072 38.975 39.000 -0.162 0.000 1.360 97 F HN 0.446 nan 8.300 nan 0.000 0.489 98 N N 4.290 122.448 118.700 -0.903 0.000 2.739 98 N HA 0.001 4.740 4.740 -0.001 0.000 0.266 98 N C 0.488 175.613 175.510 -0.641 0.000 1.168 98 N CA 0.303 52.792 53.050 -0.934 0.000 1.055 98 N CB -0.207 37.769 38.487 -0.853 0.000 1.393 98 N HN 0.766 nan 8.380 nan 0.000 0.514 99 N N 1.274 119.529 118.700 -0.740 0.000 2.317 99 N HA 0.173 4.913 4.740 -0.001 0.000 0.199 99 N C -0.035 175.222 175.510 -0.421 0.000 1.145 99 N CA -0.231 52.351 53.050 -0.781 0.000 0.882 99 N CB 0.299 37.840 38.487 -1.577 0.000 1.113 99 N HN 0.315 nan 8.380 nan 0.000 0.486 100 A N -0.066 122.572 122.820 -0.304 0.000 2.561 100 A HA 0.508 4.827 4.320 -0.001 0.000 0.234 100 A C 0.658 178.168 177.584 -0.123 0.000 1.055 100 A CA 0.814 52.744 52.037 -0.179 0.000 0.756 100 A CB -0.471 18.452 19.000 -0.128 0.000 0.986 100 A HN 0.447 nan 8.150 nan 0.000 0.505 101 G N 0.172 108.926 108.800 -0.076 0.000 2.547 101 G HA2 0.580 4.539 3.960 -0.001 0.000 0.291 101 G HA3 0.580 4.539 3.960 -0.001 0.000 0.291 101 G C -0.901 174.011 174.900 0.020 0.000 1.471 101 G CA -0.118 44.969 45.100 -0.022 0.000 0.798 101 G HN 1.625 nan 8.290 nan 0.000 0.504 102 I N -2.506 118.108 120.570 0.073 0.000 3.042 102 I HA 0.698 4.867 4.170 -0.001 0.000 0.310 102 I C 0.660 176.872 176.117 0.159 0.000 1.117 102 I CA -0.995 60.347 61.300 0.070 0.000 1.003 102 I CB 2.758 40.780 38.000 0.037 0.000 1.228 102 I HN 0.695 nan 8.210 nan 0.000 0.443 103 E N 2.630 122.855 120.200 0.042 0.000 2.042 103 E HA 0.331 4.680 4.350 -0.001 0.000 0.189 103 E C 0.749 177.384 176.600 0.059 0.000 0.974 103 E CA 0.923 57.280 56.400 -0.072 0.000 0.806 103 E CB 0.112 29.683 29.700 -0.215 0.000 0.769 103 E HN 1.127 nan 8.360 nan 0.000 0.451 104 G N 1.154 109.984 108.800 0.051 0.000 2.697 104 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.686 104 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.686 104 G C -1.132 173.781 174.900 0.022 0.000 1.179 104 G CA -0.457 44.699 45.100 0.094 0.000 0.765 104 G HN 0.049 nan 8.290 nan 0.000 0.649 105 K N 1.588 121.937 120.400 -0.086 0.000 2.416 105 K HA 0.132 4.451 4.320 -0.001 0.000 0.283 105 K C 1.127 177.656 176.600 -0.117 0.000 1.037 105 K CA 0.057 56.263 56.287 -0.135 0.000 0.995 105 K CB 0.718 33.097 32.500 -0.202 0.000 0.938 105 K HN 0.654 nan 8.250 nan 0.000 0.475 106 Q N 2.143 121.933 119.800 -0.015 0.000 2.337 106 Q HA 0.096 4.436 4.340 -0.001 0.000 0.270 106 Q C -0.232 175.802 176.000 0.055 0.000 1.002 106 Q CA 0.542 56.390 55.803 0.075 0.000 0.888 106 Q CB 0.530 29.294 28.738 0.044 0.000 1.222 106 Q HN 0.401 nan 8.270 nan 0.000 0.400 107 N N 1.772 120.580 118.700 0.180 0.000 3.340 107 N HA 0.226 4.966 4.740 -0.001 0.000 0.234 107 N C -2.905 172.758 175.510 0.255 0.000 1.196 107 N CA -1.123 52.021 53.050 0.155 0.000 0.958 107 N CB 1.662 40.182 38.487 0.055 0.000 1.608 107 N HN 0.186 nan 8.380 nan 0.000 0.515 108 P HA 0.184 nan 4.420 nan 0.000 0.272 108 P C 0.714 178.110 177.300 0.160 0.000 1.240 108 P CA -0.014 63.163 63.100 0.130 0.000 0.791 108 P CB 0.518 32.265 31.700 0.079 0.000 0.978 109 T N 0.474 115.087 114.554 0.099 0.000 2.653 109 T HA -0.252 4.097 4.350 -0.001 0.000 0.268 109 T C 1.437 176.190 174.700 0.087 0.000 1.035 109 T CA 2.075 64.218 62.100 0.072 0.000 1.154 109 T CB -0.779 68.088 68.868 -0.002 0.000 0.862 109 T HN 0.676 nan 8.240 nan 0.000 0.441 110 E N 0.891 121.126 120.200 0.058 0.000 2.401 110 E HA -0.055 4.294 4.350 -0.001 0.000 0.199 110 E C 1.318 177.954 176.600 0.060 0.000 1.023 110 E CA 1.146 57.573 56.400 0.044 0.000 0.859 110 E CB -0.109 29.607 29.700 0.026 0.000 0.780 110 E HN 0.353 nan 8.360 nan 0.000 0.523 111 S N -0.618 115.137 115.700 0.091 0.000 2.701 111 S HA 0.168 4.637 4.470 -0.001 0.000 0.242 111 S C 0.556 175.210 174.600 0.091 0.000 1.025 111 S CA -0.692 57.551 58.200 0.072 0.000 1.016 111 S CB -0.097 63.131 63.200 0.047 0.000 0.977 111 S HN 0.271 nan 8.310 nan 0.000 0.546 112 F N 4.102 124.067 119.950 0.025 0.000 2.234 112 F HA -0.020 4.507 4.527 -0.001 0.000 0.299 112 F C 1.139 176.975 175.800 0.060 0.000 1.087 112 F CA 1.811 59.842 58.000 0.050 0.000 1.340 112 F CB -0.045 39.001 39.000 0.075 0.000 1.031 112 F HN 0.324 nan 8.300 nan 0.000 0.500 113 T N -3.360 111.293 114.554 0.165 0.000 0.541 113 T HA -0.149 4.200 4.350 -0.001 0.000 0.774 113 T C 0.388 175.212 174.700 0.206 0.000 0.992 113 T CA -0.238 61.924 62.100 0.103 0.000 4.077 113 T CB -1.334 67.534 68.868 -0.000 0.000 2.303 113 T HN 0.713 nan 8.240 nan 0.000 0.398 114 A N 3.175 126.080 122.820 0.142 0.000 1.930 114 A HA 0.395 4.714 4.320 -0.001 0.000 0.217 114 A C 2.764 180.477 177.584 0.216 0.000 1.175 114 A CA 2.261 54.404 52.037 0.176 0.000 0.627 114 A CB -1.292 17.764 19.000 0.093 0.000 0.815 114 A HN 2.218 nan 8.150 nan 0.000 0.443 115 A N -0.210 122.688 122.820 0.130 0.000 1.877 115 A HA -0.180 4.140 4.320 -0.001 0.000 0.216 115 A C 1.995 179.647 177.584 0.113 0.000 1.186 115 A CA 2.160 54.255 52.037 0.097 0.000 0.620 115 A CB -0.494 18.532 19.000 0.043 0.000 0.822 115 A HN 0.510 nan 8.150 nan 0.000 0.443 116 E N -1.094 119.163 120.200 0.095 0.000 2.106 116 E HA -0.116 4.233 4.350 -0.001 0.000 0.192 116 E C 1.592 178.387 176.600 0.325 0.000 0.984 116 E CA 1.049 57.491 56.400 0.069 0.000 0.806 116 E CB -0.416 29.133 29.700 -0.253 0.000 0.750 116 E HN 0.548 nan 8.360 nan 0.000 0.458 117 F N 1.253 121.420 119.950 0.362 0.000 2.102 117 F HA -0.177 4.350 4.527 -0.001 0.000 0.298 117 F C 1.648 177.551 175.800 0.173 0.000 1.105 117 F CA 1.961 60.172 58.000 0.353 0.000 1.239 117 F CB -0.250 38.891 39.000 0.234 0.000 0.991 117 F HN 0.016 nan 8.300 nan 0.000 0.474 118 D N 0.288 120.822 120.400 0.223 0.000 2.144 118 D HA -0.199 4.440 4.640 -0.001 0.000 0.199 118 D C 2.194 178.496 176.300 0.004 0.000 0.984 118 D CA 1.238 55.288 54.000 0.083 0.000 0.834 118 D CB -0.408 40.471 40.800 0.131 0.000 0.955 118 D HN 0.347 nan 8.370 nan 0.000 0.465 119 K N 0.714 121.137 120.400 0.037 0.000 2.025 119 K HA -0.095 4.225 4.320 -0.001 0.000 0.207 119 K C 1.981 178.580 176.600 -0.002 0.000 1.049 119 K CA 0.830 57.130 56.287 0.021 0.000 0.933 119 K CB 0.015 32.535 32.500 0.033 0.000 0.714 119 K HN -0.074 nan 8.250 nan 0.000 0.438 120 V N 0.938 120.853 119.914 0.001 0.000 2.343 120 V HA -0.210 3.909 4.120 -0.001 0.000 0.247 120 V C 2.347 178.378 176.094 -0.106 0.000 1.051 120 V CA 1.433 63.727 62.300 -0.010 0.000 1.036 120 V CB -0.127 31.733 31.823 0.062 0.000 0.654 120 V HN 0.163 nan 8.190 nan 0.000 0.451 121 V N 1.036 120.813 119.914 -0.229 0.000 2.343 121 V HA -0.225 3.894 4.120 -0.001 0.000 0.247 121 V C 2.742 178.771 176.094 -0.108 0.000 1.051 121 V CA 2.194 64.350 62.300 -0.240 0.000 1.036 121 V CB -0.800 30.800 31.823 -0.372 0.000 0.654 121 V HN 0.778 nan 8.190 nan 0.000 0.451 122 S N -0.001 115.660 115.700 -0.066 0.000 2.382 122 S HA -0.147 4.323 4.470 -0.001 0.000 0.228 122 S C 1.880 176.480 174.600 -0.001 0.000 1.027 122 S CA 1.820 60.011 58.200 -0.016 0.000 0.991 122 S CB -0.486 62.714 63.200 0.001 0.000 0.823 122 S HN 0.560 nan 8.310 nan 0.000 0.469 123 I N 1.660 122.223 120.570 -0.011 0.000 2.364 123 I HA 0.008 4.178 4.170 -0.001 0.000 0.241 123 I C 2.203 178.310 176.117 -0.018 0.000 1.082 123 I CA 0.783 62.081 61.300 -0.003 0.000 1.401 123 I CB -0.417 37.582 38.000 -0.002 0.000 1.126 123 I HN 0.211 nan 8.210 nan 0.000 0.429 124 N N 0.690 119.365 118.700 -0.041 0.000 2.244 124 N HA -0.123 4.617 4.740 -0.001 0.000 0.183 124 N C 1.507 176.973 175.510 -0.073 0.000 1.016 124 N CA 1.171 54.176 53.050 -0.075 0.000 0.866 124 N CB -0.063 38.353 38.487 -0.118 0.000 0.980 124 N HN 0.195 nan 8.380 nan 0.000 0.430 125 L N 0.057 121.245 121.223 -0.058 0.000 2.453 125 L HA 0.280 4.620 4.340 -0.001 0.000 0.190 125 L C 2.086 178.983 176.870 0.045 0.000 1.093 125 L CA 0.975 55.799 54.840 -0.027 0.000 0.834 125 L CB -0.567 41.455 42.059 -0.062 0.000 1.090 125 L HN -0.122 nan 8.230 nan 0.000 0.489 126 R N -0.420 120.105 120.500 0.043 0.000 2.096 126 R HA -0.113 4.227 4.340 -0.001 0.000 0.235 126 R C 2.025 178.421 176.300 0.160 0.000 1.127 126 R CA 1.491 57.662 56.100 0.120 0.000 0.968 126 R CB -0.678 29.668 30.300 0.076 0.000 0.861 126 R HN 0.543 nan 8.270 nan 0.000 0.440 127 G N -0.111 108.744 108.800 0.092 0.000 2.418 127 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.217 127 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.217 127 G C 1.366 176.330 174.900 0.105 0.000 1.158 127 G CA 0.872 46.028 45.100 0.093 0.000 0.771 127 G HN 0.233 nan 8.290 nan 0.000 0.545 128 V N 0.344 120.306 119.914 0.079 0.000 2.427 128 V HA -0.082 4.037 4.120 -0.001 0.000 0.248 128 V C 2.292 178.460 176.094 0.122 0.000 1.051 128 V CA 1.676 64.016 62.300 0.066 0.000 1.048 128 V CB -0.566 31.265 31.823 0.013 0.000 0.666 128 V HN 0.405 nan 8.190 nan 0.000 0.456 129 F N 0.660 120.629 119.950 0.031 0.000 2.102 129 F HA -0.160 4.366 4.527 -0.001 0.000 0.298 129 F C 2.026 177.854 175.800 0.047 0.000 1.105 129 F CA 1.674 59.695 58.000 0.035 0.000 1.239 129 F CB -0.379 38.634 39.000 0.021 0.000 0.991 129 F HN 0.029 nan 8.300 nan 0.000 0.474 130 L N 0.141 121.280 121.223 -0.140 0.000 2.042 130 L HA -0.160 4.180 4.340 -0.001 0.000 0.210 130 L C 2.818 179.566 176.870 -0.203 0.000 1.076 130 L CA 1.380 56.074 54.840 -0.244 0.000 0.749 130 L CB -1.694 40.352 42.059 -0.021 0.000 0.893 130 L HN 0.386 nan 8.230 nan 0.000 0.432 131 G N 0.186 108.992 108.800 0.010 0.000 2.421 131 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.216 131 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.216 131 G C 1.629 176.569 174.900 0.066 0.000 1.171 131 G CA 0.566 45.775 45.100 0.181 0.000 0.775 131 G HN 0.220 nan 8.290 nan 0.000 0.543 132 L N 0.070 121.325 121.223 0.053 0.000 2.046 132 L HA -0.058 4.282 4.340 -0.001 0.000 0.208 132 L C 2.762 179.491 176.870 -0.235 0.000 1.077 132 L CA 1.509 56.327 54.840 -0.037 0.000 0.747 132 L CB -0.440 41.598 42.059 -0.035 0.000 0.896 132 L HN 0.351 nan 8.230 nan 0.000 0.432 133 E N 0.290 120.244 120.200 -0.409 0.000 2.085 133 E HA -0.241 4.108 4.350 -0.001 0.000 0.194 133 E C 2.059 178.496 176.600 -0.272 0.000 0.994 133 E CA 1.273 57.429 56.400 -0.407 0.000 0.801 133 E CB 0.262 29.578 29.700 -0.639 0.000 0.743 133 E HN 0.303 nan 8.360 nan 0.000 0.453 134 K N -0.064 120.168 120.400 -0.281 0.000 2.098 134 K HA -0.016 4.304 4.320 -0.001 0.000 0.203 134 K C 2.228 178.670 176.600 -0.263 0.000 1.051 134 K CA 0.721 56.854 56.287 -0.257 0.000 0.957 134 K CB -0.461 31.858 32.500 -0.303 0.000 0.738 134 K HN 0.111 nan 8.250 nan 0.000 0.447 135 V N 2.167 121.886 119.914 -0.326 0.000 2.453 135 V HA -0.124 3.995 4.120 -0.001 0.000 0.247 135 V C 2.412 178.353 176.094 -0.255 0.000 1.048 135 V CA 1.150 63.238 62.300 -0.353 0.000 1.049 135 V CB -0.494 30.944 31.823 -0.642 0.000 0.672 135 V HN 0.148 nan 8.190 nan 0.000 0.457 136 L N 0.118 121.176 121.223 -0.276 0.000 2.191 136 L HA -0.191 4.149 4.340 -0.001 0.000 0.212 136 L C 2.551 179.275 176.870 -0.243 0.000 1.103 136 L CA 1.677 56.289 54.840 -0.379 0.000 0.769 136 L CB -0.579 41.022 42.059 -0.762 0.000 0.908 136 L HN 0.364 nan 8.230 nan 0.000 0.438 137 K N 1.135 121.440 120.400 -0.159 0.000 2.025 137 K HA -0.172 4.147 4.320 -0.001 0.000 0.207 137 K C 2.079 178.627 176.600 -0.087 0.000 1.049 137 K CA 1.367 57.609 56.287 -0.075 0.000 0.933 137 K CB -0.054 32.401 32.500 -0.074 0.000 0.714 137 K HN 0.211 nan 8.250 nan 0.000 0.438 138 I N 0.875 121.379 120.570 -0.110 0.000 2.226 138 I HA -0.292 3.877 4.170 -0.001 0.000 0.245 138 I C 2.488 178.560 176.117 -0.076 0.000 1.100 138 I CA 1.302 62.547 61.300 -0.091 0.000 1.374 138 I CB -0.164 37.774 38.000 -0.103 0.000 1.057 138 I HN 0.269 nan 8.210 nan 0.000 0.413 139 M N -0.300 119.249 119.600 -0.084 0.000 2.175 139 M HA -0.188 4.292 4.480 -0.001 0.000 0.264 139 M C 2.491 178.765 176.300 -0.042 0.000 1.063 139 M CA 1.507 56.778 55.300 -0.049 0.000 1.119 139 M CB -0.435 32.138 32.600 -0.044 0.000 1.377 139 M HN 0.151 nan 8.290 nan 0.000 0.415 140 R N 0.952 121.408 120.500 -0.073 0.000 2.081 140 R HA -0.158 4.181 4.340 -0.001 0.000 0.235 140 R C 1.747 177.935 176.300 -0.187 0.000 1.131 140 R CA 1.721 57.702 56.100 -0.197 0.000 0.960 140 R CB -0.097 30.045 30.300 -0.264 0.000 0.856 140 R HN 0.412 nan 8.270 nan 0.000 0.436 141 E N 0.114 120.243 120.200 -0.118 0.000 2.153 141 E HA -0.229 4.120 4.350 -0.001 0.000 0.194 141 E C 2.137 178.706 176.600 -0.050 0.000 0.988 141 E CA 1.365 57.715 56.400 -0.082 0.000 0.811 141 E CB 0.029 29.692 29.700 -0.060 0.000 0.746 141 E HN 0.514 nan 8.360 nan 0.000 0.466 142 Q N -0.840 118.937 119.800 -0.039 0.000 2.172 142 Q HA -0.020 4.319 4.340 -0.001 0.000 0.200 142 Q C 1.253 177.254 176.000 0.003 0.000 0.964 142 Q CA 0.750 56.545 55.803 -0.013 0.000 0.855 142 Q CB 0.366 29.100 28.738 -0.007 0.000 0.918 142 Q HN 0.426 nan 8.270 nan 0.000 0.444 143 G N 1.202 110.004 108.800 0.004 0.000 2.136 143 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.242 143 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.242 143 G C -0.009 174.933 174.900 0.071 0.000 0.989 143 G CA 0.315 45.445 45.100 0.049 0.000 0.682 143 G HN 0.521 nan 8.290 nan 0.000 0.522 144 S N -2.015 113.718 115.700 0.056 0.000 2.578 144 S HA 0.952 5.421 4.470 -0.001 0.000 0.272 144 S C -0.333 174.295 174.600 0.047 0.000 1.145 144 S CA 0.299 58.533 58.200 0.057 0.000 0.835 144 S CB 1.889 65.111 63.200 0.037 0.000 1.104 144 S HN 2.434 nan 8.310 nan 0.000 0.458 145 G N 1.026 109.856 108.800 0.050 0.000 2.368 145 G HA2 0.448 4.408 3.960 -0.001 0.000 0.301 145 G HA3 0.448 4.408 3.960 -0.001 0.000 0.301 145 G C -1.838 173.096 174.900 0.056 0.000 1.640 145 G CA -0.923 44.206 45.100 0.049 0.000 0.941 145 G HN 0.705 nan 8.290 nan 0.000 0.695 146 M N 1.004 120.644 119.600 0.067 0.000 2.395 146 M HA 0.679 5.158 4.480 -0.001 0.000 0.307 146 M C -0.497 175.861 176.300 0.096 0.000 1.091 146 M CA -1.083 54.252 55.300 0.059 0.000 0.919 146 M CB 1.561 34.185 32.600 0.039 0.000 1.662 146 M HN 0.419 nan 8.290 nan 0.000 0.440 147 V N 3.061 123.020 119.914 0.075 0.000 2.709 147 V HA 0.707 4.827 4.120 -0.001 0.000 0.308 147 V C -0.669 175.445 176.094 0.032 0.000 1.062 147 V CA -0.791 61.565 62.300 0.094 0.000 0.901 147 V CB 2.657 34.551 31.823 0.120 0.000 1.003 147 V HN 0.648 nan 8.190 nan 0.000 0.425 148 V N 4.183 124.112 119.914 0.025 0.000 2.483 148 V HA 0.507 4.627 4.120 -0.001 0.000 0.297 148 V C -0.522 175.603 176.094 0.052 0.000 1.027 148 V CA -0.765 61.564 62.300 0.049 0.000 0.855 148 V CB 1.992 33.847 31.823 0.053 0.000 0.995 148 V HN 0.867 nan 8.190 nan 0.000 0.424 149 N N 2.206 120.907 118.700 0.002 0.000 2.430 149 N HA 0.401 5.141 4.740 -0.001 0.000 0.292 149 N C -0.180 175.323 175.510 -0.012 0.000 1.051 149 N CA -0.352 52.659 53.050 -0.065 0.000 0.917 149 N CB 1.940 40.389 38.487 -0.063 0.000 1.164 149 N HN 0.556 nan 8.380 nan 0.000 0.484 150 T N 1.376 115.881 114.554 -0.081 0.000 2.723 150 T HA 0.450 4.799 4.350 -0.001 0.000 0.297 150 T C 0.764 175.425 174.700 -0.066 0.000 0.925 150 T CA -0.456 61.623 62.100 -0.035 0.000 1.030 150 T CB 0.856 69.652 68.868 -0.121 0.000 0.905 150 T HN 0.561 nan 8.240 nan 0.000 0.502 151 A N 3.391 126.188 122.820 -0.037 0.000 3.748 151 A HA 0.934 5.254 4.320 -0.001 0.000 0.180 151 A C 0.634 178.187 177.584 -0.053 0.000 1.758 151 A CA -0.273 51.716 52.037 -0.080 0.000 1.736 151 A CB 0.248 19.203 19.000 -0.074 0.000 1.559 151 A HN 0.843 nan 8.150 nan 0.000 0.575 152 S N -3.725 111.958 115.700 -0.028 0.000 2.688 152 S HA 0.247 4.716 4.470 -0.001 0.000 0.269 152 S C 0.440 175.069 174.600 0.048 0.000 1.060 152 S CA 0.170 58.405 58.200 0.058 0.000 0.844 152 S CB 0.313 63.599 63.200 0.144 0.000 1.095 152 S HN 1.774 nan 8.310 nan 0.000 0.466 153 V N 1.030 121.004 119.914 0.100 0.000 2.759 153 V HA 0.250 4.370 4.120 -0.001 0.000 0.256 153 V C 2.140 178.289 176.094 0.091 0.000 1.080 153 V CA 2.124 64.472 62.300 0.080 0.000 1.101 153 V CB -1.434 30.451 31.823 0.105 0.000 0.698 153 V HN 1.124 nan 8.190 nan 0.000 0.477 154 G N 0.312 109.209 108.800 0.162 0.000 2.848 154 G HA2 0.182 4.141 3.960 -0.001 0.000 0.208 154 G HA3 0.182 4.141 3.960 -0.001 0.000 0.208 154 G C 1.218 176.202 174.900 0.141 0.000 1.152 154 G CA 0.505 45.736 45.100 0.219 0.000 0.789 154 G HN 0.724 nan 8.290 nan 0.000 0.531 155 G N 0.451 109.203 108.800 -0.081 0.000 3.126 155 G HA2 0.270 4.229 3.960 -0.001 0.000 0.224 155 G HA3 0.270 4.229 3.960 -0.001 0.000 0.224 155 G C 1.224 175.576 174.900 -0.914 0.000 1.142 155 G CA 0.605 45.464 45.100 -0.402 0.000 0.759 155 G HN 0.632 nan 8.290 nan 0.000 0.550 156 I N -4.670 115.633 120.570 -0.445 0.000 4.557 156 I HA 0.564 4.733 4.170 -0.001 0.000 0.333 156 I C 0.019 176.138 176.117 0.004 0.000 1.332 156 I CA -0.460 60.676 61.300 -0.273 0.000 1.240 156 I CB 0.749 38.677 38.000 -0.120 0.000 1.312 156 I HN -0.261 nan 8.210 nan 0.000 0.457 157 R N 1.536 122.100 120.500 0.107 0.000 2.817 157 R HA 0.621 4.960 4.340 -0.001 0.000 0.268 157 R C -0.671 175.752 176.300 0.205 0.000 1.027 157 R CA -0.435 55.755 56.100 0.150 0.000 0.928 157 R CB 1.648 32.000 30.300 0.088 0.000 1.228 157 R HN 0.104 nan 8.270 nan 0.000 0.469 158 G N 0.554 109.433 108.800 0.131 0.000 2.347 158 G HA2 0.452 4.412 3.960 -0.001 0.000 0.314 158 G HA3 0.452 4.412 3.960 -0.001 0.000 0.314 158 G C 0.680 175.638 174.900 0.096 0.000 1.126 158 G CA -0.411 44.753 45.100 0.106 0.000 0.929 158 G HN 0.452 nan 8.290 nan 0.000 0.441 159 I N 1.704 122.347 120.570 0.122 0.000 2.731 159 I HA 0.254 4.423 4.170 -0.001 0.000 0.260 159 I C 1.451 177.632 176.117 0.107 0.000 1.138 159 I CA 1.065 62.443 61.300 0.130 0.000 1.461 159 I CB -0.065 38.038 38.000 0.173 0.000 1.128 159 I HN 0.724 nan 8.210 nan 0.000 0.438 160 G N 1.164 110.020 108.800 0.092 0.000 2.784 160 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.686 160 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.686 160 G C 0.060 175.015 174.900 0.093 0.000 1.156 160 G CA -0.177 44.970 45.100 0.077 0.000 0.757 160 G HN 0.456 nan 8.290 nan 0.000 0.642 161 N N -0.941 117.815 118.700 0.093 0.000 2.741 161 N HA -0.255 4.485 4.740 -0.001 0.000 0.251 161 N C 0.727 176.353 175.510 0.194 0.000 1.112 161 N CA 1.556 54.688 53.050 0.138 0.000 0.750 161 N CB -0.563 37.995 38.487 0.119 0.000 1.119 161 N HN 1.190 nan 8.380 nan 0.000 0.561 162 Q N -2.059 117.814 119.800 0.121 0.000 2.903 162 Q HA 0.451 4.791 4.340 -0.001 0.000 0.342 162 Q C 0.103 176.031 176.000 -0.120 0.000 0.808 162 Q CA -0.519 55.355 55.803 0.118 0.000 1.004 162 Q CB 0.897 29.724 28.738 0.148 0.000 1.470 162 Q HN 0.008 nan 8.270 nan 0.000 0.387 163 S N 0.816 116.231 115.700 -0.475 0.000 2.368 163 S HA -0.225 4.245 4.470 -0.001 0.000 0.226 163 S C 1.775 176.167 174.600 -0.348 0.000 1.044 163 S CA 2.127 60.036 58.200 -0.485 0.000 1.062 163 S CB -0.402 62.410 63.200 -0.646 0.000 0.931 163 S HN 0.803 nan 8.310 nan 0.000 0.440 164 G N -0.392 107.969 108.800 -0.732 0.000 2.459 164 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.217 164 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.217 164 G C 1.287 176.142 174.900 -0.073 0.000 1.183 164 G CA 1.018 45.974 45.100 -0.240 0.000 0.776 164 G HN 0.532 nan 8.290 nan 0.000 0.552 165 Y N 1.880 122.141 120.300 -0.064 0.000 2.145 165 Y HA 0.020 4.570 4.550 -0.001 0.000 0.286 165 Y C 3.024 178.929 175.900 0.007 0.000 1.145 165 Y CA 1.426 59.520 58.100 -0.010 0.000 1.148 165 Y CB -0.371 38.113 38.460 0.040 0.000 0.981 165 Y HN 0.256 nan 8.280 nan 0.000 0.507 166 A N 0.142 123.054 122.820 0.154 0.000 1.908 166 A HA -0.171 4.149 4.320 -0.001 0.000 0.218 166 A C 2.407 180.031 177.584 0.068 0.000 1.181 166 A CA 2.073 54.190 52.037 0.133 0.000 0.627 166 A CB -1.491 17.552 19.000 0.072 0.000 0.818 166 A HN 0.563 nan 8.150 nan 0.000 0.445 167 A N -0.256 122.565 122.820 0.003 0.000 1.873 167 A HA 0.187 4.507 4.320 -0.001 0.000 0.215 167 A C 2.536 180.104 177.584 -0.027 0.000 1.186 167 A CA 2.150 54.192 52.037 0.009 0.000 0.616 167 A CB -1.083 17.997 19.000 0.132 0.000 0.823 167 A HN 1.056 nan 8.150 nan 0.000 0.442 168 A N -0.435 122.312 122.820 -0.122 0.000 1.877 168 A HA -0.126 4.193 4.320 -0.001 0.000 0.216 168 A C 2.067 179.563 177.584 -0.146 0.000 1.186 168 A CA 1.791 53.734 52.037 -0.157 0.000 0.620 168 A CB -0.341 18.532 19.000 -0.212 0.000 0.822 168 A HN 0.324 nan 8.150 nan 0.000 0.443 169 K N -0.716 119.553 120.400 -0.218 0.000 2.148 169 K HA -0.100 4.220 4.320 -0.001 0.000 0.204 169 K C 1.753 178.298 176.600 -0.091 0.000 1.050 169 K CA 1.526 57.677 56.287 -0.227 0.000 0.942 169 K CB -0.572 31.690 32.500 -0.397 0.000 0.724 169 K HN 0.697 nan 8.250 nan 0.000 0.446 170 H N -0.229 118.783 119.070 -0.097 0.000 2.389 170 H HA -0.019 4.536 4.556 -0.001 0.000 0.299 170 H C 2.037 177.341 175.328 -0.040 0.000 1.081 170 H CA 1.683 57.703 56.048 -0.046 0.000 1.345 170 H CB -0.323 29.425 29.762 -0.023 0.000 1.393 170 H HN 0.339 nan 8.280 nan 0.000 0.520 171 G N -0.260 108.583 108.800 0.072 0.000 2.422 171 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.218 171 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.218 171 G C 1.770 176.674 174.900 0.007 0.000 1.146 171 G CA 1.098 46.215 45.100 0.027 0.000 0.769 171 G HN 0.301 nan 8.290 nan 0.000 0.547 172 V N 0.473 120.372 119.914 -0.025 0.000 2.427 172 V HA -0.151 3.968 4.120 -0.001 0.000 0.248 172 V C 2.995 179.077 176.094 -0.019 0.000 1.051 172 V CA 1.349 63.631 62.300 -0.030 0.000 1.048 172 V CB -0.169 31.610 31.823 -0.074 0.000 0.666 172 V HN 0.258 nan 8.190 nan 0.000 0.456 173 V N 0.893 120.786 119.914 -0.035 0.000 2.427 173 V HA -0.154 3.966 4.120 -0.001 0.000 0.248 173 V C 2.605 178.700 176.094 0.002 0.000 1.051 173 V CA 2.067 64.349 62.300 -0.031 0.000 1.048 173 V CB -1.297 30.482 31.823 -0.074 0.000 0.666 173 V HN 0.606 nan 8.190 nan 0.000 0.456 174 G N -0.225 108.586 108.800 0.018 0.000 2.418 174 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.217 174 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.217 174 G C 1.588 176.516 174.900 0.046 0.000 1.158 174 G CA 0.834 45.954 45.100 0.034 0.000 0.771 174 G HN 0.459 nan 8.290 nan 0.000 0.545 175 L N 0.453 121.709 121.223 0.054 0.000 2.083 175 L HA -0.089 4.250 4.340 -0.001 0.000 0.209 175 L C 3.197 180.113 176.870 0.076 0.000 1.083 175 L CA 1.485 56.378 54.840 0.088 0.000 0.752 175 L CB -0.724 41.401 42.059 0.110 0.000 0.899 175 L HN 0.185 nan 8.230 nan 0.000 0.433 176 T N -0.634 113.948 114.554 0.047 0.000 2.708 176 T HA -0.188 4.162 4.350 -0.001 0.000 0.266 176 T C 2.041 176.768 174.700 0.044 0.000 1.037 176 T CA 1.326 63.449 62.100 0.037 0.000 1.146 176 T CB -0.143 68.734 68.868 0.015 0.000 0.865 176 T HN 0.294 nan 8.240 nan 0.000 0.435 177 R N 0.855 121.377 120.500 0.037 0.000 2.066 177 R HA -0.035 4.305 4.340 -0.001 0.000 0.232 177 R C 2.534 178.865 176.300 0.053 0.000 1.131 177 R CA 1.577 57.698 56.100 0.035 0.000 0.955 177 R CB -0.376 29.939 30.300 0.026 0.000 0.851 177 R HN 0.363 nan 8.270 nan 0.000 0.432 178 N N 0.291 119.031 118.700 0.066 0.000 2.058 178 N HA -0.138 4.601 4.740 -0.001 0.000 0.191 178 N C 1.549 177.132 175.510 0.122 0.000 1.037 178 N CA 1.928 55.028 53.050 0.083 0.000 0.848 178 N CB -0.048 38.492 38.487 0.088 0.000 1.021 178 N HN -0.032 nan 8.380 nan 0.000 0.422 179 S N -0.312 115.476 115.700 0.148 0.000 2.382 179 S HA -0.049 4.420 4.470 -0.001 0.000 0.228 179 S C 1.999 176.743 174.600 0.240 0.000 1.027 179 S CA 0.979 59.313 58.200 0.223 0.000 0.991 179 S CB -0.573 62.717 63.200 0.149 0.000 0.823 179 S HN 0.599 nan 8.310 nan 0.000 0.469 180 A N 0.918 123.821 122.820 0.138 0.000 1.933 180 A HA -0.044 4.276 4.320 -0.001 0.000 0.218 180 A C 2.261 179.899 177.584 0.089 0.000 1.175 180 A CA 1.359 53.461 52.037 0.107 0.000 0.628 180 A CB -0.713 18.317 19.000 0.050 0.000 0.814 180 A HN 0.362 nan 8.150 nan 0.000 0.444 181 V N -0.113 119.843 119.914 0.071 0.000 2.548 181 V HA -0.201 3.919 4.120 -0.001 0.000 0.249 181 V C 2.308 178.413 176.094 0.018 0.000 1.055 181 V CA 2.074 64.391 62.300 0.030 0.000 1.065 181 V CB -0.645 31.191 31.823 0.022 0.000 0.681 181 V HN 0.644 nan 8.190 nan 0.000 0.462 182 E N -0.851 119.390 120.200 0.069 0.000 2.051 182 E HA -0.135 4.215 4.350 -0.001 0.000 0.189 182 E C 1.735 178.245 176.600 -0.150 0.000 0.979 182 E CA 1.300 57.684 56.400 -0.028 0.000 0.803 182 E CB -0.077 29.648 29.700 0.041 0.000 0.761 182 E HN 0.695 nan 8.360 nan 0.000 0.451 183 Y N -0.221 120.135 120.300 0.093 0.000 2.457 183 Y HA 0.213 4.763 4.550 -0.000 0.000 0.263 183 Y C 2.122 178.073 175.900 0.085 0.000 1.164 183 Y CA 0.189 58.401 58.100 0.186 0.000 1.274 183 Y CB 0.250 38.844 38.460 0.223 0.000 1.097 183 Y HN 0.058 nan 8.280 nan 0.000 0.523 184 G N 1.150 110.005 108.800 0.092 0.000 2.448 184 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.219 184 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.219 184 G C 1.764 176.636 174.900 -0.048 0.000 1.127 184 G CA 0.862 45.979 45.100 0.029 0.000 0.766 184 G HN 0.477 nan 8.290 nan 0.000 0.552 185 R N -0.818 119.555 120.500 -0.212 0.000 2.193 185 R HA -0.049 4.291 4.340 -0.001 0.000 0.229 185 R C 1.374 177.481 176.300 -0.321 0.000 1.110 185 R CA 1.151 57.053 56.100 -0.330 0.000 0.988 185 R CB -0.545 29.438 30.300 -0.529 0.000 0.871 185 R HN 0.424 nan 8.270 nan 0.000 0.458 186 Y N 0.271 120.596 120.300 0.041 0.000 2.466 186 Y HA 0.339 4.889 4.550 0.001 0.000 0.272 186 Y C 1.687 177.623 175.900 0.059 0.000 1.169 186 Y CA 0.141 58.273 58.100 0.054 0.000 1.285 186 Y CB 0.613 39.125 38.460 0.086 0.000 1.078 186 Y HN 0.384 nan 8.280 nan 0.000 0.523 187 G N 0.336 109.226 108.800 0.150 0.000 2.175 187 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.244 187 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.244 187 G C 0.211 175.182 174.900 0.118 0.000 0.982 187 G CA -0.070 45.100 45.100 0.116 0.000 0.641 187 G HN 0.277 nan 8.290 nan 0.000 0.527 188 I N 1.403 122.075 120.570 0.169 0.000 2.575 188 I HA 0.412 4.581 4.170 -0.001 0.000 0.285 188 I C 0.560 176.740 176.117 0.105 0.000 1.085 188 I CA -0.337 61.052 61.300 0.148 0.000 1.403 188 I CB 0.668 38.801 38.000 0.222 0.000 1.409 188 I HN -0.049 nan 8.210 nan 0.000 0.557 189 R N 6.889 127.427 120.500 0.063 0.000 2.534 189 R HA 0.649 4.988 4.340 -0.001 0.000 0.301 189 R C -1.081 175.235 176.300 0.027 0.000 0.961 189 R CA -0.746 55.371 56.100 0.028 0.000 0.871 189 R CB 1.811 32.105 30.300 -0.011 0.000 1.170 189 R HN 0.542 nan 8.270 nan 0.000 0.446 190 I N 2.926 123.512 120.570 0.025 0.000 2.439 190 I HA 0.375 4.544 4.170 -0.001 0.000 0.285 190 I C -0.304 175.818 176.117 0.009 0.000 1.021 190 I CA -0.582 60.733 61.300 0.026 0.000 1.091 190 I CB 1.691 39.717 38.000 0.044 0.000 1.242 190 I HN 0.342 nan 8.210 nan 0.000 0.439 191 N N 3.893 122.593 118.700 0.000 0.000 2.509 191 N HA 0.827 5.566 4.740 -0.001 0.000 0.280 191 N C -1.180 174.334 175.510 0.007 0.000 1.306 191 N CA -0.677 52.372 53.050 -0.003 0.000 0.782 191 N CB 2.655 41.131 38.487 -0.019 0.000 1.493 191 N HN 0.590 nan 8.380 nan 0.000 0.498 192 A N 0.472 123.299 122.820 0.011 0.000 2.413 192 A HA 0.771 5.090 4.320 -0.001 0.000 0.307 192 A C -0.528 177.076 177.584 0.033 0.000 1.087 192 A CA -0.712 51.336 52.037 0.017 0.000 0.750 192 A CB 0.864 19.863 19.000 -0.002 0.000 1.296 192 A HN 0.634 nan 8.150 nan 0.000 0.423 193 I N -1.280 119.323 120.570 0.054 0.000 2.562 193 I HA 0.828 4.998 4.170 -0.001 0.000 0.301 193 I C 0.075 176.223 176.117 0.051 0.000 1.003 193 I CA -0.938 60.401 61.300 0.065 0.000 1.127 193 I CB 2.333 40.390 38.000 0.095 0.000 1.304 193 I HN 0.586 nan 8.210 nan 0.000 0.446 194 A N 6.195 129.045 122.820 0.049 0.000 2.938 194 A HA 0.600 4.919 4.320 -0.001 0.000 0.344 194 A C -2.596 175.029 177.584 0.068 0.000 1.142 194 A CA -1.519 50.544 52.037 0.042 0.000 0.841 194 A CB -0.262 18.750 19.000 0.019 0.000 1.083 194 A HN 0.606 nan 8.150 nan 0.000 0.479 195 P HA 0.260 nan 4.420 nan 0.000 0.271 195 P C 0.554 177.926 177.300 0.121 0.000 1.218 195 P CA 0.496 63.659 63.100 0.105 0.000 0.780 195 P CB 1.713 33.483 31.700 0.116 0.000 0.901 196 G N 1.293 110.168 108.800 0.125 0.000 3.227 196 G HA2 0.464 4.423 3.960 -0.001 0.000 0.171 196 G HA3 0.464 4.423 3.960 -0.001 0.000 0.171 196 G C -0.406 174.606 174.900 0.187 0.000 1.463 196 G CA -0.335 44.855 45.100 0.149 0.000 1.016 196 G HN 0.555 nan 8.290 nan 0.000 0.594 197 A N 0.505 123.455 122.820 0.216 0.000 2.797 197 A HA 0.500 4.819 4.320 -0.001 0.000 0.296 197 A C -0.263 177.553 177.584 0.388 0.000 1.580 197 A CA -0.023 52.194 52.037 0.300 0.000 1.277 197 A CB -0.850 18.256 19.000 0.176 0.000 1.101 197 A HN 0.279 nan 8.150 nan 0.000 0.562 198 I N 1.615 122.385 120.570 0.334 0.000 2.377 198 I HA 0.125 4.294 4.170 -0.001 0.000 0.293 198 I C 0.187 176.506 176.117 0.335 0.000 0.987 198 I CA -1.031 60.454 61.300 0.308 0.000 1.185 198 I CB 1.295 39.403 38.000 0.180 0.000 1.341 198 I HN 0.760 nan 8.210 nan 0.000 0.455 199 W N 8.135 129.494 121.300 0.099 0.000 2.510 199 W HA 0.183 4.843 4.660 -0.001 0.000 0.388 199 W C -0.267 176.234 176.519 -0.029 0.000 1.092 199 W CA -0.016 57.303 57.345 -0.043 0.000 1.562 199 W CB 0.572 29.960 29.460 -0.119 0.000 1.603 199 W HN 0.698 nan 8.180 nan 0.000 0.396 200 T N 1.685 116.043 114.554 -0.327 0.000 2.888 200 T HA 0.420 4.769 4.350 -0.001 0.000 0.288 200 T C -2.148 172.280 174.700 -0.452 0.000 1.063 200 T CA -1.664 60.263 62.100 -0.288 0.000 1.010 200 T CB 2.187 70.979 68.868 -0.127 0.000 1.214 200 T HN -0.069 nan 8.240 nan 0.000 0.533 201 P HA -0.039 nan 4.420 nan 0.000 0.218 201 P C 1.763 178.896 177.300 -0.279 0.000 1.148 201 P CA 0.956 63.878 63.100 -0.297 0.000 0.822 201 P CB -0.017 31.573 31.700 -0.183 0.000 0.784 202 M N -0.888 118.581 119.600 -0.219 0.000 2.132 202 M HA -0.127 4.352 4.480 -0.001 0.000 0.263 202 M C 1.585 177.743 176.300 -0.236 0.000 1.065 202 M CA 1.836 57.025 55.300 -0.185 0.000 1.122 202 M CB -0.376 32.152 32.600 -0.120 0.000 1.365 202 M HN -0.227 nan 8.290 nan 0.000 0.411 203 V N 0.424 120.169 119.914 -0.283 0.000 2.453 203 V HA -0.231 3.889 4.120 -0.001 0.000 0.247 203 V C 2.201 178.034 176.094 -0.434 0.000 1.048 203 V CA 2.091 64.215 62.300 -0.294 0.000 1.049 203 V CB -0.851 30.860 31.823 -0.186 0.000 0.672 203 V HN 0.582 nan 8.190 nan 0.000 0.457 204 E N 0.543 120.317 120.200 -0.711 0.000 2.077 204 E HA -0.267 4.083 4.350 -0.001 0.000 0.193 204 E C 2.196 178.604 176.600 -0.319 0.000 0.989 204 E CA 1.416 57.376 56.400 -0.733 0.000 0.800 204 E CB -0.203 29.004 29.700 -0.822 0.000 0.746 204 E HN 0.668 nan 8.360 nan 0.000 0.452 205 N N -0.022 118.517 118.700 -0.268 0.000 2.244 205 N HA -0.141 4.598 4.740 -0.001 0.000 0.183 205 N C 1.936 177.359 175.510 -0.145 0.000 1.016 205 N CA 1.128 54.076 53.050 -0.170 0.000 0.866 205 N CB -0.023 38.373 38.487 -0.151 0.000 0.980 205 N HN 0.038 nan 8.380 nan 0.000 0.430 206 S N 0.296 115.890 115.700 -0.177 0.000 2.368 206 S HA -0.038 4.432 4.470 -0.001 0.000 0.225 206 S C 2.005 176.529 174.600 -0.126 0.000 1.030 206 S CA 0.780 58.882 58.200 -0.164 0.000 0.999 206 S CB -0.074 62.996 63.200 -0.217 0.000 0.844 206 S HN 0.265 nan 8.310 nan 0.000 0.459 207 M N 1.186 120.719 119.600 -0.112 0.000 2.229 207 M HA 0.031 4.510 4.480 -0.001 0.000 0.264 207 M C 1.892 178.183 176.300 -0.016 0.000 1.063 207 M CA 1.276 56.553 55.300 -0.038 0.000 1.114 207 M CB -1.107 31.523 32.600 0.051 0.000 1.387 207 M HN 0.319 nan 8.290 nan 0.000 0.420 208 K N -0.170 120.208 120.400 -0.037 0.000 2.148 208 K HA -0.122 4.197 4.320 -0.001 0.000 0.204 208 K C 2.081 178.665 176.600 -0.026 0.000 1.050 208 K CA 0.911 57.184 56.287 -0.025 0.000 0.942 208 K CB -0.053 32.423 32.500 -0.041 0.000 0.724 208 K HN 0.481 nan 8.250 nan 0.000 0.446 209 Q N 0.484 120.260 119.800 -0.041 0.000 2.079 209 Q HA -0.130 4.210 4.340 -0.001 0.000 0.200 209 Q C 2.162 178.153 176.000 -0.015 0.000 0.974 209 Q CA 0.862 56.645 55.803 -0.034 0.000 0.840 209 Q CB -0.079 28.630 28.738 -0.048 0.000 0.898 209 Q HN 0.158 nan 8.270 nan 0.000 0.430 210 L N 0.957 122.173 121.223 -0.012 0.000 2.017 210 L HA -0.125 4.214 4.340 -0.001 0.000 0.208 210 L C 0.353 177.238 176.870 0.024 0.000 1.073 210 L CA 1.698 56.546 54.840 0.014 0.000 0.745 210 L CB 0.174 42.247 42.059 0.023 0.000 0.894 210 L HN 0.068 nan 8.230 nan 0.000 0.432 211 D N -2.566 117.847 120.400 0.021 0.000 2.381 211 D HA 0.232 4.871 4.640 -0.001 0.000 0.245 211 D C -2.104 174.206 176.300 0.016 0.000 1.297 211 D CA -1.754 52.260 54.000 0.024 0.000 0.931 211 D CB 1.243 42.065 40.800 0.036 0.000 1.334 211 D HN -0.085 nan 8.370 nan 0.000 0.535 212 P HA -0.123 nan 4.420 nan 0.000 0.218 212 P C 1.100 178.404 177.300 0.006 0.000 1.148 212 P CA 0.956 64.057 63.100 0.002 0.000 0.822 212 P CB 0.518 32.217 31.700 -0.003 0.000 0.784 213 E N -1.207 118.999 120.200 0.010 0.000 2.072 213 E HA -0.067 4.282 4.350 -0.001 0.000 0.191 213 E C 0.806 177.415 176.600 0.015 0.000 0.985 213 E CA 1.054 57.461 56.400 0.011 0.000 0.801 213 E CB -0.650 29.056 29.700 0.011 0.000 0.750 213 E HN 0.200 nan 8.360 nan 0.000 0.452 214 N N 0.231 118.943 118.700 0.020 0.000 2.727 214 N HA 0.101 4.841 4.740 -0.001 0.000 0.252 214 N C -2.214 173.318 175.510 0.036 0.000 1.283 214 N CA -1.559 51.507 53.050 0.026 0.000 0.782 214 N CB 1.368 39.870 38.487 0.025 0.000 1.199 214 N HN -0.187 nan 8.380 nan 0.000 0.520 215 P HA -0.120 nan 4.420 nan 0.000 0.221 215 P C 1.294 178.639 177.300 0.076 0.000 1.150 215 P CA 0.681 63.814 63.100 0.055 0.000 0.800 215 P CB 0.821 32.552 31.700 0.051 0.000 0.787 216 R N 1.113 121.646 120.500 0.056 0.000 2.075 216 R HA -0.118 4.222 4.340 -0.001 0.000 0.232 216 R C 2.551 178.877 176.300 0.043 0.000 1.126 216 R CA 1.652 57.774 56.100 0.037 0.000 0.963 216 R CB -0.437 29.871 30.300 0.014 0.000 0.858 216 R HN 0.005 nan 8.270 nan 0.000 0.435 217 K N 0.002 120.429 120.400 0.046 0.000 2.057 217 K HA -0.120 4.200 4.320 -0.001 0.000 0.207 217 K C 1.915 178.565 176.600 0.083 0.000 1.049 217 K CA 1.457 57.776 56.287 0.052 0.000 0.931 217 K CB -0.203 32.323 32.500 0.042 0.000 0.714 217 K HN 0.242 nan 8.250 nan 0.000 0.440 218 A N 1.247 124.121 122.820 0.091 0.000 1.883 218 A HA -0.128 4.191 4.320 -0.001 0.000 0.217 218 A C 2.387 180.087 177.584 0.193 0.000 1.186 218 A CA 2.037 54.148 52.037 0.124 0.000 0.624 218 A CB -0.920 18.137 19.000 0.095 0.000 0.822 218 A HN 0.527 nan 8.150 nan 0.000 0.444 219 A N -0.318 122.615 122.820 0.187 0.000 1.902 219 A HA -0.172 4.148 4.320 -0.001 0.000 0.217 219 A C 1.934 179.727 177.584 0.348 0.000 1.181 219 A CA 1.654 53.865 52.037 0.289 0.000 0.623 219 A CB -0.558 18.519 19.000 0.128 0.000 0.818 219 A HN 0.646 nan 8.150 nan 0.000 0.443 220 E N -0.719 119.594 120.200 0.189 0.000 2.077 220 E HA -0.222 4.127 4.350 -0.001 0.000 0.193 220 E C 2.068 178.753 176.600 0.141 0.000 0.989 220 E CA 1.290 57.779 56.400 0.149 0.000 0.800 220 E CB -0.144 29.598 29.700 0.069 0.000 0.746 220 E HN 0.802 nan 8.360 nan 0.000 0.452 221 E N 0.211 120.496 120.200 0.141 0.000 2.077 221 E HA -0.193 4.157 4.350 -0.001 0.000 0.193 221 E C 1.805 178.478 176.600 0.123 0.000 0.989 221 E CA 0.699 57.164 56.400 0.109 0.000 0.800 221 E CB -0.106 29.657 29.700 0.105 0.000 0.746 221 E HN 0.171 nan 8.360 nan 0.000 0.452 222 F N 0.490 120.476 119.950 0.059 0.000 2.171 222 F HA -0.168 4.359 4.527 -0.001 0.000 0.300 222 F C 1.973 177.746 175.800 -0.044 0.000 1.090 222 F CA 1.091 59.114 58.000 0.037 0.000 1.293 222 F CB 0.007 39.072 39.000 0.110 0.000 1.013 222 F HN 0.086 nan 8.300 nan 0.000 0.486 223 I N 0.135 120.742 120.570 0.062 0.000 3.251 223 I HA -0.113 4.056 4.170 -0.001 0.000 0.277 223 I C 1.989 178.022 176.117 -0.140 0.000 1.268 223 I CA 0.632 61.831 61.300 -0.169 0.000 1.449 223 I CB -0.592 37.202 38.000 -0.343 0.000 1.083 223 I HN 0.107 nan 8.210 nan 0.000 0.464 224 Q N -0.177 119.574 119.800 -0.082 0.000 2.112 224 Q HA -0.196 4.143 4.340 -0.001 0.000 0.206 224 Q C 2.356 178.299 176.000 -0.095 0.000 0.987 224 Q CA 1.773 57.535 55.803 -0.069 0.000 0.858 224 Q CB -0.971 27.741 28.738 -0.043 0.000 0.905 224 Q HN 0.443 nan 8.270 nan 0.000 0.420 225 V N 1.561 121.391 119.914 -0.140 0.000 3.217 225 V HA -0.028 4.092 4.120 -0.001 0.000 0.264 225 V C 0.865 176.878 176.094 -0.134 0.000 1.135 225 V CA 0.124 62.341 62.300 -0.137 0.000 1.142 225 V CB -0.352 31.368 31.823 -0.172 0.000 0.754 225 V HN 0.315 nan 8.190 nan 0.000 0.484 226 N N 0.902 119.512 118.700 -0.150 0.000 2.483 226 N HA 0.053 4.792 4.740 -0.001 0.000 0.264 226 N C -1.673 173.790 175.510 -0.079 0.000 1.197 226 N CA -0.957 52.019 53.050 -0.124 0.000 0.927 226 N CB 1.756 40.157 38.487 -0.144 0.000 1.065 226 N HN 0.127 nan 8.380 nan 0.000 0.461 227 P HA -0.053 nan 4.420 nan 0.000 0.218 227 P C 0.761 178.043 177.300 -0.031 0.000 1.148 227 P CA 1.191 64.269 63.100 -0.036 0.000 0.822 227 P CB 0.295 31.980 31.700 -0.024 0.000 0.784 228 S N -1.135 114.545 115.700 -0.033 0.000 2.562 228 S HA 0.020 4.490 4.470 -0.001 0.000 0.221 228 S C 0.634 175.218 174.600 -0.027 0.000 0.975 228 S CA 0.310 58.496 58.200 -0.023 0.000 0.918 228 S CB -0.514 62.678 63.200 -0.015 0.000 0.772 228 S HN 0.069 nan 8.310 nan 0.000 0.531 229 K N 0.553 120.927 120.400 -0.044 0.000 3.130 229 K HA -0.205 4.115 4.320 -0.001 0.000 0.282 229 K C 0.022 176.600 176.600 -0.036 0.000 1.145 229 K CA 1.117 57.378 56.287 -0.043 0.000 0.831 229 K CB -1.865 30.619 32.500 -0.027 0.000 1.226 229 K HN 0.776 nan 8.250 nan 0.000 0.478 230 R N -2.412 118.061 120.500 -0.045 0.000 2.716 230 R HA 0.482 4.821 4.340 -0.001 0.000 0.271 230 R C -0.900 175.383 176.300 -0.029 0.000 1.028 230 R CA -1.069 55.026 56.100 -0.008 0.000 0.883 230 R CB 0.609 30.926 30.300 0.028 0.000 1.250 230 R HN -0.141 nan 8.270 nan 0.000 0.465 231 Y N 0.105 120.420 120.300 0.025 0.000 2.301 231 Y HA 0.449 4.999 4.550 -0.001 0.000 0.328 231 Y C 1.304 177.251 175.900 0.080 0.000 1.242 231 Y CA 1.073 59.220 58.100 0.078 0.000 1.323 231 Y CB 1.429 39.930 38.460 0.068 0.000 1.266 231 Y HN 0.831 nan 8.280 nan 0.000 0.527 232 G N 1.331 110.294 108.800 0.271 0.000 2.528 232 G HA2 0.450 4.410 3.960 -0.001 0.000 0.289 232 G HA3 0.450 4.410 3.960 -0.001 0.000 0.289 232 G C -0.924 174.108 174.900 0.219 0.000 1.192 232 G CA -0.650 44.563 45.100 0.188 0.000 0.921 232 G HN 0.468 nan 8.290 nan 0.000 0.512 233 E N -0.537 119.756 120.200 0.155 0.000 2.244 233 E HA 0.450 4.800 4.350 -0.001 0.000 0.266 233 E C 1.136 177.805 176.600 0.114 0.000 0.914 233 E CA -0.484 56.005 56.400 0.148 0.000 0.794 233 E CB 1.949 31.716 29.700 0.112 0.000 1.210 233 E HN 0.386 nan 8.360 nan 0.000 0.414 234 A N 3.098 125.980 122.820 0.104 0.000 1.927 234 A HA -0.147 4.172 4.320 -0.001 0.000 0.220 234 A C -0.653 176.965 177.584 0.056 0.000 1.185 234 A CA 1.795 53.878 52.037 0.077 0.000 0.639 234 A CB -1.420 17.616 19.000 0.060 0.000 0.820 234 A HN 0.410 nan 8.150 nan 0.000 0.451 235 P HA -0.120 nan 4.420 nan 0.000 0.220 235 P C 0.978 178.295 177.300 0.027 0.000 1.148 235 P CA 1.257 64.374 63.100 0.029 0.000 0.803 235 P CB -0.062 31.655 31.700 0.029 0.000 0.782 236 E N -1.061 119.164 120.200 0.042 0.000 2.274 236 E HA -0.087 4.262 4.350 -0.001 0.000 0.194 236 E C 1.648 178.270 176.600 0.037 0.000 0.996 236 E CA 0.648 57.072 56.400 0.039 0.000 0.840 236 E CB -0.258 29.473 29.700 0.052 0.000 0.772 236 E HN 0.243 nan 8.360 nan 0.000 0.491 237 I N 0.873 121.468 120.570 0.042 0.000 2.400 237 I HA -0.079 4.090 4.170 -0.001 0.000 0.248 237 I C 2.502 178.610 176.117 -0.015 0.000 1.109 237 I CA 0.701 62.023 61.300 0.037 0.000 1.425 237 I CB -1.246 36.797 38.000 0.071 0.000 1.094 237 I HN -0.025 nan 8.210 nan 0.000 0.425 238 A N 1.196 124.001 122.820 -0.026 0.000 1.978 238 A HA -0.170 4.149 4.320 -0.001 0.000 0.220 238 A C 2.531 180.072 177.584 -0.072 0.000 1.170 238 A CA 2.050 54.035 52.037 -0.086 0.000 0.636 238 A CB -0.683 18.283 19.000 -0.056 0.000 0.810 238 A HN 0.416 nan 8.150 nan 0.000 0.448 239 A N -0.706 122.103 122.820 -0.017 0.000 1.930 239 A HA 0.046 4.366 4.320 -0.001 0.000 0.217 239 A C 2.185 179.801 177.584 0.055 0.000 1.175 239 A CA 1.737 53.783 52.037 0.016 0.000 0.627 239 A CB -0.706 18.304 19.000 0.018 0.000 0.815 239 A HN 0.411 nan 8.150 nan 0.000 0.443 240 V N -0.545 119.396 119.914 0.046 0.000 2.488 240 V HA -0.161 3.959 4.120 -0.001 0.000 0.246 240 V C 2.504 178.659 176.094 0.101 0.000 1.046 240 V CA 1.689 64.059 62.300 0.116 0.000 1.053 240 V CB -0.637 31.237 31.823 0.085 0.000 0.679 240 V HN 0.347 nan 8.190 nan 0.000 0.458 241 V N 0.640 120.511 119.914 -0.070 0.000 2.427 241 V HA -0.217 3.902 4.120 -0.001 0.000 0.248 241 V C 2.740 178.748 176.094 -0.143 0.000 1.051 241 V CA 1.873 64.032 62.300 -0.235 0.000 1.048 241 V CB -1.128 30.313 31.823 -0.637 0.000 0.666 241 V HN 0.539 nan 8.190 nan 0.000 0.456 242 A N 0.016 122.795 122.820 -0.068 0.000 1.902 242 A HA -0.238 4.081 4.320 -0.001 0.000 0.217 242 A C 2.101 179.845 177.584 0.267 0.000 1.181 242 A CA 2.032 54.103 52.037 0.056 0.000 0.623 242 A CB -0.681 18.355 19.000 0.060 0.000 0.818 242 A HN 0.561 nan 8.150 nan 0.000 0.443 243 F N 0.762 120.756 119.950 0.073 0.000 2.075 243 F HA -0.120 4.406 4.527 -0.001 0.000 0.297 243 F C 1.753 177.589 175.800 0.061 0.000 1.113 243 F CA 1.754 59.793 58.000 0.064 0.000 1.218 243 F CB -0.583 38.434 39.000 0.027 0.000 0.984 243 F HN 0.117 nan 8.300 nan 0.000 0.472 244 L N 0.053 121.052 121.223 -0.372 0.000 2.265 244 L HA -0.156 4.183 4.340 -0.001 0.000 0.215 244 L C 2.000 178.739 176.870 -0.218 0.000 1.117 244 L CA 0.734 55.299 54.840 -0.459 0.000 0.782 244 L CB -0.511 41.423 42.059 -0.208 0.000 0.914 244 L HN 0.278 nan 8.230 nan 0.000 0.441 245 L N -1.298 119.903 121.223 -0.036 0.000 2.607 245 L HA 0.107 4.446 4.340 -0.001 0.000 0.228 245 L C 1.297 178.257 176.870 0.149 0.000 1.123 245 L CA -0.243 54.664 54.840 0.112 0.000 0.890 245 L CB 0.056 42.228 42.059 0.188 0.000 1.103 245 L HN 0.249 nan 8.230 nan 0.000 0.468 246 S N -2.401 113.293 115.700 -0.009 0.000 2.738 246 S HA 0.203 4.673 4.470 -0.001 0.000 0.284 246 S C 0.626 175.099 174.600 -0.212 0.000 1.146 246 S CA -0.694 57.334 58.200 -0.287 0.000 0.997 246 S CB 1.365 64.396 63.200 -0.282 0.000 1.081 246 S HN -0.010 nan 8.310 nan 0.000 0.553 247 D N 0.550 120.821 120.400 -0.214 0.000 2.310 247 D HA -0.021 4.618 4.640 -0.001 0.000 0.212 247 D C 0.884 177.147 176.300 -0.062 0.000 0.965 247 D CA 0.831 54.761 54.000 -0.118 0.000 0.879 247 D CB -0.386 40.351 40.800 -0.106 0.000 0.921 247 D HN 0.532 nan 8.370 nan 0.000 0.510 248 D N 0.086 120.461 120.400 -0.041 0.000 2.263 248 D HA -0.063 4.576 4.640 -0.001 0.000 0.208 248 D C 1.223 177.555 176.300 0.052 0.000 0.971 248 D CA 0.588 54.640 54.000 0.087 0.000 0.867 248 D CB 0.001 40.966 40.800 0.276 0.000 0.929 248 D HN 0.150 nan 8.370 nan 0.000 0.492 249 A N 0.250 122.947 122.820 -0.206 0.000 2.577 249 A HA 0.156 4.475 4.320 -0.001 0.000 0.280 249 A C 1.798 179.326 177.584 -0.093 0.000 1.331 249 A CA 0.156 52.015 52.037 -0.296 0.000 0.935 249 A CB -0.228 18.377 19.000 -0.658 0.000 1.082 249 A HN 0.094 nan 8.150 nan 0.000 0.525 250 S N -1.380 114.316 115.700 -0.007 0.000 2.465 250 S HA -0.173 4.296 4.470 -0.001 0.000 0.241 250 S C 1.055 175.748 174.600 0.155 0.000 1.000 250 S CA 1.412 59.642 58.200 0.050 0.000 0.964 250 S CB -0.451 62.779 63.200 0.050 0.000 0.763 250 S HN 0.616 nan 8.310 nan 0.000 0.512 251 Y N 1.030 121.325 120.300 -0.008 0.000 2.682 251 Y HA 0.507 5.057 4.550 -0.001 0.000 0.251 251 Y C -0.293 175.614 175.900 0.012 0.000 1.172 251 Y CA -1.176 56.928 58.100 0.007 0.000 1.186 251 Y CB 0.720 39.190 38.460 0.017 0.000 1.216 251 Y HN 0.051 nan 8.280 nan 0.000 0.540 252 V N 2.289 122.192 119.914 -0.017 0.000 2.370 252 V HA 0.361 4.480 4.120 -0.001 0.000 0.279 252 V C -0.547 175.491 176.094 -0.093 0.000 1.029 252 V CA -0.463 61.805 62.300 -0.053 0.000 0.870 252 V CB 1.176 32.987 31.823 -0.021 0.000 0.984 252 V HN 0.350 nan 8.190 nan 0.000 0.451 253 N N 3.062 121.696 118.700 -0.110 0.000 2.308 253 N HA 0.614 5.353 4.740 -0.001 0.000 0.283 253 N C 0.016 175.493 175.510 -0.055 0.000 1.105 253 N CA 0.227 53.228 53.050 -0.082 0.000 0.840 253 N CB 1.968 40.388 38.487 -0.110 0.000 1.633 253 N HN 0.947 nan 8.380 nan 0.000 0.476 254 A N 0.141 122.947 122.820 -0.024 0.000 2.847 254 A HA -0.167 4.153 4.320 -0.001 0.000 0.263 254 A C 0.450 178.030 177.584 -0.007 0.000 1.391 254 A CA 1.761 53.793 52.037 -0.008 0.000 0.866 254 A CB -2.895 16.099 19.000 -0.011 0.000 1.057 254 A HN 1.099 nan 8.150 nan 0.000 0.673 255 T N -2.849 111.701 114.554 -0.007 0.000 2.927 255 T HA 0.690 5.039 4.350 -0.001 0.000 0.281 255 T C -0.182 174.524 174.700 0.010 0.000 0.998 255 T CA -0.248 61.855 62.100 0.005 0.000 1.019 255 T CB 2.130 71.008 68.868 0.017 0.000 1.061 255 T HN 1.097 nan 8.240 nan 0.000 0.518 256 V N 2.034 121.955 119.914 0.012 0.000 2.407 256 V HA 0.441 4.560 4.120 -0.001 0.000 0.291 256 V C -0.392 175.717 176.094 0.026 0.000 1.018 256 V CA -0.844 61.462 62.300 0.011 0.000 0.842 256 V CB 1.641 33.459 31.823 -0.009 0.000 0.996 256 V HN 0.871 nan 8.190 nan 0.000 0.426 257 V N 7.868 127.807 119.914 0.041 0.000 2.311 257 V HA 0.341 4.460 4.120 -0.001 0.000 0.275 257 V C -2.342 173.782 176.094 0.049 0.000 1.022 257 V CA -1.885 60.449 62.300 0.056 0.000 0.830 257 V CB 1.449 33.326 31.823 0.090 0.000 1.012 257 V HN 0.711 nan 8.190 nan 0.000 0.452 258 P HA 0.363 nan 4.420 nan 0.000 0.276 258 P C -0.410 176.917 177.300 0.045 0.000 1.230 258 P CA 0.018 63.141 63.100 0.040 0.000 0.776 258 P CB 0.617 32.336 31.700 0.031 0.000 0.888 259 I N 3.218 123.820 120.570 0.054 0.000 2.750 259 I HA 0.223 4.393 4.170 -0.001 0.000 0.279 259 I C -0.128 176.026 176.117 0.062 0.000 1.206 259 I CA -0.103 61.231 61.300 0.055 0.000 1.101 259 I CB 0.815 38.853 38.000 0.064 0.000 1.431 259 I HN 0.313 nan 8.210 nan 0.000 0.551 260 D N 2.244 122.673 120.400 0.049 0.000 2.651 260 D HA 0.162 4.801 4.640 -0.001 0.000 0.280 260 D C 1.128 177.442 176.300 0.024 0.000 1.496 260 D CA 0.065 54.094 54.000 0.048 0.000 0.792 260 D CB 0.570 41.400 40.800 0.050 0.000 1.144 260 D HN 0.514 nan 8.370 nan 0.000 0.470 261 G N 0.124 108.936 108.800 0.020 0.000 2.189 261 G HA2 -0.140 3.820 3.960 -0.001 0.000 0.267 261 G HA3 -0.140 3.820 3.960 -0.001 0.000 0.267 261 G C 1.256 176.154 174.900 -0.003 0.000 0.975 261 G CA 0.771 45.873 45.100 0.004 0.000 0.644 261 G HN 1.540 nan 8.290 nan 0.000 0.537 262 G N -1.107 107.694 108.800 0.002 0.000 2.184 262 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.206 262 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.206 262 G C 0.781 175.678 174.900 -0.004 0.000 0.995 262 G CA 1.242 46.343 45.100 0.001 0.000 0.651 262 G HN 1.123 nan 8.290 nan 0.000 0.511 263 Q N 1.035 120.827 119.800 -0.013 0.000 2.124 263 Q HA -0.062 4.277 4.340 -0.001 0.000 0.202 263 Q C 2.746 178.738 176.000 -0.013 0.000 0.977 263 Q CA 2.357 58.144 55.803 -0.028 0.000 0.850 263 Q CB -0.170 28.535 28.738 -0.055 0.000 0.901 263 Q HN 0.881 nan 8.270 nan 0.000 0.429 264 S N -0.792 114.912 115.700 0.006 0.000 2.447 264 S HA -0.005 4.464 4.470 -0.001 0.000 0.233 264 S C 1.814 176.428 174.600 0.023 0.000 1.006 264 S CA 0.695 58.905 58.200 0.017 0.000 0.957 264 S CB -0.008 63.208 63.200 0.025 0.000 0.773 264 S HN 0.423 nan 8.310 nan 0.000 0.507 265 A N 1.104 123.937 122.820 0.022 0.000 2.132 265 A HA 0.707 5.026 4.320 -0.001 0.000 0.213 265 A C 1.224 178.834 177.584 0.044 0.000 1.154 265 A CA 0.369 52.425 52.037 0.032 0.000 0.753 265 A CB -0.650 18.365 19.000 0.024 0.000 0.826 265 A HN 0.765 nan 8.150 nan 0.000 0.469 266 A N -0.630 122.209 122.820 0.032 0.000 2.354 266 A HA 0.503 4.823 4.320 -0.001 0.000 0.269 266 A C -0.086 177.542 177.584 0.073 0.000 1.109 266 A CA -0.388 51.675 52.037 0.043 0.000 0.800 266 A CB -0.054 18.948 19.000 0.004 0.000 1.045 266 A HN 0.460 nan 8.150 nan 0.000 0.489 267 Y N 0.000 120.292 120.300 -0.014 0.000 2.660 267 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 267 Y CA 0.000 58.093 58.100 -0.012 0.000 1.940 267 Y CB 0.000 38.455 38.460 -0.009 0.000 1.050 267 Y HN 0.000 nan 8.280 nan 0.000 0.758