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 3oe7_1_P DATA FIRST_RESID 1 DATA SEQUENCE ATLKEVEMRL KSIKNIEKIT KTMKIVASTR LSKAEKAKIS AKKMDEAEQL DATA SEQUENCE FYKNAETKXX XXXXXXXXXX KELIVAITSD KGLCGSIHSQ LAKAVRRHLN DATA SEQUENCE DQPNADIVTI GDKIKMXXXX XHPXXIKLSI NGIGKDAPTF QESALIADKL DATA SEQUENCE LSVMKAGTYP KISIFYNDPV SXXSFEPSEK PIFNAKTIXX XXXXXXXXXD DATA SEQUENCE TDANVPRDLF EYTLANQMLT AMAQGYAAEI SARRNAMDNA SKNAGDMINR DATA SEQUENCE YSILYNRTRQ AVITNELVDT ITGASS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.603 177.584 0.032 0.000 1.274 1 A CA 0.000 52.059 52.037 0.037 0.000 0.836 1 A CB 0.000 19.019 19.000 0.031 0.000 0.831 2 T N -0.126 114.448 114.554 0.033 0.000 2.898 2 T HA 0.434 4.784 4.350 0.000 0.000 0.301 2 T C 1.167 175.891 174.700 0.040 0.000 1.049 2 T CA 0.464 62.579 62.100 0.025 0.000 1.095 2 T CB 0.930 69.812 68.868 0.023 0.000 0.976 2 T HN 1.365 nan 8.240 nan 0.000 0.539 3 L N 1.409 122.644 121.223 0.020 0.000 2.093 3 L HA 0.107 4.447 4.340 0.000 0.000 0.208 3 L C 2.781 179.714 176.870 0.104 0.000 1.085 3 L CA 1.483 56.340 54.840 0.029 0.000 0.755 3 L CB -0.494 41.533 42.059 -0.054 0.000 0.904 3 L HN 0.857 nan 8.230 nan 0.000 0.435 4 K N -0.231 120.213 120.400 0.072 0.000 2.097 4 K HA -0.213 4.107 4.320 0.000 0.000 0.206 4 K C 1.846 178.490 176.600 0.073 0.000 1.049 4 K CA 1.875 58.206 56.287 0.074 0.000 0.933 4 K CB -0.043 32.484 32.500 0.045 0.000 0.717 4 K HN 0.520 nan 8.250 nan 0.000 0.442 5 E N 0.007 120.247 120.200 0.067 0.000 2.001 5 E HA -0.189 4.161 4.350 0.000 0.000 0.195 5 E C 1.969 178.618 176.600 0.082 0.000 1.002 5 E CA 1.571 58.008 56.400 0.061 0.000 0.819 5 E CB -0.176 29.561 29.700 0.061 0.000 0.769 5 E HN 0.022 nan 8.360 nan 0.000 0.454 6 V N 1.778 121.774 119.914 0.137 0.000 2.363 6 V HA -0.309 3.811 4.120 0.000 0.000 0.254 6 V C 2.349 178.547 176.094 0.173 0.000 1.074 6 V CA 2.035 64.460 62.300 0.209 0.000 1.069 6 V CB -0.512 31.483 31.823 0.287 0.000 0.659 6 V HN 0.324 nan 8.190 nan 0.000 0.455 7 E N -0.901 119.411 120.200 0.186 0.000 2.152 7 E HA -0.170 4.181 4.350 0.000 0.000 0.192 7 E C 2.187 178.758 176.600 -0.048 0.000 0.983 7 E CA 1.011 57.430 56.400 0.032 0.000 0.818 7 E CB 0.025 29.792 29.700 0.111 0.000 0.758 7 E HN 0.427 nan 8.360 nan 0.000 0.467 8 M N -0.096 119.495 119.600 -0.015 0.000 2.388 8 M HA -0.029 4.452 4.480 0.000 0.000 0.265 8 M C 2.187 178.436 176.300 -0.085 0.000 1.088 8 M CA 0.857 56.132 55.300 -0.043 0.000 1.134 8 M CB -0.683 31.907 32.600 -0.018 0.000 1.384 8 M HN -0.040 nan 8.290 nan 0.000 0.447 9 R N 1.074 121.512 120.500 -0.104 0.000 2.066 9 R HA -0.092 4.248 4.340 0.000 0.000 0.232 9 R C 2.098 178.186 176.300 -0.354 0.000 1.131 9 R CA 1.238 57.205 56.100 -0.222 0.000 0.955 9 R CB -0.829 29.333 30.300 -0.230 0.000 0.851 9 R HN 0.276 nan 8.270 nan 0.000 0.432 10 L N 0.712 121.749 121.223 -0.311 0.000 2.046 10 L HA -0.076 4.264 4.340 0.000 0.000 0.208 10 L C 2.043 178.793 176.870 -0.200 0.000 1.077 10 L CA 1.954 56.625 54.840 -0.280 0.000 0.747 10 L CB -0.407 41.546 42.059 -0.176 0.000 0.896 10 L HN 0.124 nan 8.230 nan 0.000 0.432 11 K N -1.052 119.249 120.400 -0.164 0.000 2.148 11 K HA -0.150 4.171 4.320 0.000 0.000 0.204 11 K C 2.361 178.896 176.600 -0.108 0.000 1.050 11 K CA 1.181 57.394 56.287 -0.124 0.000 0.942 11 K CB -0.195 32.244 32.500 -0.102 0.000 0.724 11 K HN 0.465 nan 8.250 nan 0.000 0.446 12 S N 0.349 115.975 115.700 -0.124 0.000 2.368 12 S HA -0.086 4.384 4.470 0.000 0.000 0.224 12 S C 1.814 176.350 174.600 -0.106 0.000 1.029 12 S CA 1.112 59.249 58.200 -0.106 0.000 0.988 12 S CB -0.186 62.947 63.200 -0.113 0.000 0.838 12 S HN 0.314 nan 8.310 nan 0.000 0.462 13 I N 0.911 121.394 120.570 -0.146 0.000 2.439 13 I HA -0.085 4.085 4.170 0.000 0.000 0.251 13 I C 2.555 178.628 176.117 -0.074 0.000 1.139 13 I CA 0.928 62.160 61.300 -0.113 0.000 1.438 13 I CB -0.221 37.688 38.000 -0.151 0.000 1.085 13 I HN 0.254 nan 8.210 nan 0.000 0.427 14 K N 0.643 120.994 120.400 -0.081 0.000 2.097 14 K HA -0.170 4.151 4.320 0.000 0.000 0.206 14 K C 1.763 178.335 176.600 -0.047 0.000 1.049 14 K CA 1.483 57.734 56.287 -0.059 0.000 0.933 14 K CB -0.180 32.279 32.500 -0.068 0.000 0.717 14 K HN 0.238 nan 8.250 nan 0.000 0.442 15 N N 0.760 119.429 118.700 -0.052 0.000 2.216 15 N HA -0.008 4.732 4.740 0.000 0.000 0.183 15 N C 1.641 177.132 175.510 -0.032 0.000 1.017 15 N CA 0.741 53.767 53.050 -0.040 0.000 0.861 15 N CB 0.074 38.536 38.487 -0.041 0.000 0.986 15 N HN 0.083 nan 8.380 nan 0.000 0.428 16 I N 0.582 121.131 120.570 -0.035 0.000 2.315 16 I HA -0.190 3.980 4.170 0.000 0.000 0.248 16 I C 2.330 178.436 176.117 -0.018 0.000 1.117 16 I CA 0.924 62.209 61.300 -0.025 0.000 1.404 16 I CB -0.185 37.799 38.000 -0.027 0.000 1.071 16 I HN 0.274 nan 8.210 nan 0.000 0.419 17 E N 1.307 121.495 120.200 -0.019 0.000 2.058 17 E HA -0.273 4.077 4.350 0.000 0.000 0.194 17 E C 2.179 178.772 176.600 -0.011 0.000 0.997 17 E CA 1.295 57.688 56.400 -0.012 0.000 0.801 17 E CB 0.086 29.779 29.700 -0.012 0.000 0.746 17 E HN 0.214 nan 8.360 nan 0.000 0.450 18 K N 0.711 121.102 120.400 -0.015 0.000 2.002 18 K HA -0.122 4.198 4.320 0.000 0.000 0.209 18 K C 2.306 178.900 176.600 -0.010 0.000 1.048 18 K CA 0.959 57.238 56.287 -0.013 0.000 0.930 18 K CB -0.512 31.979 32.500 -0.016 0.000 0.714 18 K HN 0.198 nan 8.250 nan 0.000 0.438 19 I N 0.961 121.524 120.570 -0.012 0.000 2.127 19 I HA -0.317 3.853 4.170 0.000 0.000 0.241 19 I C 2.354 178.467 176.117 -0.006 0.000 1.075 19 I CA 2.030 63.325 61.300 -0.009 0.000 1.334 19 I CB -0.613 37.381 38.000 -0.011 0.000 1.040 19 I HN 0.289 nan 8.210 nan 0.000 0.405 20 T N -1.557 112.993 114.554 -0.006 0.000 2.915 20 T HA -0.190 4.160 4.350 0.000 0.000 0.269 20 T C 1.861 176.559 174.700 -0.002 0.000 1.071 20 T CA 1.058 63.156 62.100 -0.003 0.000 1.132 20 T CB -0.244 68.623 68.868 -0.002 0.000 0.878 20 T HN 0.288 nan 8.240 nan 0.000 0.479 21 K N 0.884 121.282 120.400 -0.003 0.000 2.062 21 K HA -0.070 4.251 4.320 0.000 0.000 0.205 21 K C 2.337 178.935 176.600 -0.003 0.000 1.051 21 K CA 1.487 57.772 56.287 -0.003 0.000 0.941 21 K CB -0.409 32.089 32.500 -0.003 0.000 0.719 21 K HN 0.343 nan 8.250 nan 0.000 0.440 22 T N 1.414 115.966 114.554 -0.004 0.000 2.803 22 T HA -0.136 4.214 4.350 0.000 0.000 0.269 22 T C 1.754 176.453 174.700 -0.001 0.000 1.052 22 T CA 1.375 63.473 62.100 -0.003 0.000 1.136 22 T CB -0.041 68.825 68.868 -0.003 0.000 0.864 22 T HN 0.247 nan 8.240 nan 0.000 0.467 23 M N 0.359 119.958 119.600 -0.002 0.000 2.236 23 M HA 0.038 4.518 4.480 0.000 0.000 0.266 23 M C 2.470 178.768 176.300 -0.003 0.000 1.070 23 M CA 1.108 56.407 55.300 -0.001 0.000 1.137 23 M CB -0.267 32.333 32.600 -0.000 0.000 1.378 23 M HN 0.065 nan 8.290 nan 0.000 0.426 24 K N 1.101 121.499 120.400 -0.003 0.000 2.147 24 K HA -0.117 4.203 4.320 0.000 0.000 0.205 24 K C 1.527 178.123 176.600 -0.005 0.000 1.049 24 K CA 1.165 57.449 56.287 -0.005 0.000 0.936 24 K CB 0.013 32.511 32.500 -0.003 0.000 0.722 24 K HN 0.330 nan 8.250 nan 0.000 0.446 25 I N -0.284 120.284 120.570 -0.003 0.000 2.429 25 I HA -0.178 3.992 4.170 0.000 0.000 0.247 25 I C 2.144 178.260 176.117 -0.001 0.000 1.099 25 I CA 0.284 61.583 61.300 -0.002 0.000 1.422 25 I CB -0.096 37.903 38.000 -0.001 0.000 1.112 25 I HN -0.150 nan 8.210 nan 0.000 0.430 26 V N 1.464 121.378 119.914 0.000 0.000 2.392 26 V HA -0.318 3.802 4.120 0.000 0.000 0.249 26 V C 2.699 178.795 176.094 0.002 0.000 1.059 26 V CA 2.183 64.486 62.300 0.004 0.000 1.051 26 V CB -0.883 30.944 31.823 0.006 0.000 0.658 26 V HN 0.509 nan 8.190 nan 0.000 0.455 27 A N -1.364 121.452 122.820 -0.006 0.000 2.014 27 A HA -0.141 4.179 4.320 0.000 0.000 0.218 27 A C 2.450 180.019 177.584 -0.025 0.000 1.163 27 A CA 1.772 53.797 52.037 -0.020 0.000 0.652 27 A CB -0.435 18.548 19.000 -0.029 0.000 0.808 27 A HN 0.478 nan 8.150 nan 0.000 0.449 28 S N -0.553 115.138 115.700 -0.015 0.000 2.406 28 S HA -0.121 4.349 4.470 0.000 0.000 0.228 28 S C 2.268 176.863 174.600 -0.008 0.000 1.020 28 S CA 1.757 59.948 58.200 -0.014 0.000 0.965 28 S CB -0.421 62.774 63.200 -0.008 0.000 0.798 28 S HN 0.893 nan 8.310 nan 0.000 0.488 29 T N 0.745 115.298 114.554 -0.001 0.000 2.915 29 T HA -0.007 4.343 4.350 0.000 0.000 0.269 29 T C 1.696 176.404 174.700 0.014 0.000 1.071 29 T CA 0.710 62.815 62.100 0.008 0.000 1.132 29 T CB -0.224 68.651 68.868 0.012 0.000 0.878 29 T HN 0.309 nan 8.240 nan 0.000 0.479 30 R N 0.158 120.664 120.500 0.011 0.000 2.115 30 R HA 0.242 4.582 4.340 0.000 0.000 0.226 30 R C 2.559 178.858 176.300 -0.001 0.000 1.100 30 R CA 0.801 56.915 56.100 0.024 0.000 0.980 30 R CB -0.568 29.741 30.300 0.016 0.000 0.875 30 R HN 0.368 nan 8.270 nan 0.000 0.445 31 L N 0.409 121.615 121.223 -0.028 0.000 2.012 31 L HA -0.217 4.123 4.340 0.000 0.000 0.210 31 L C 2.116 178.980 176.870 -0.009 0.000 1.073 31 L CA 1.426 56.244 54.840 -0.037 0.000 0.748 31 L CB -0.176 41.861 42.059 -0.036 0.000 0.891 31 L HN 0.139 nan 8.230 nan 0.000 0.431 32 S N -1.259 114.443 115.700 0.004 0.000 2.461 32 S HA -0.123 4.347 4.470 0.000 0.000 0.228 32 S C 1.796 176.411 174.600 0.025 0.000 1.005 32 S CA 0.685 58.893 58.200 0.013 0.000 0.942 32 S CB 0.102 63.308 63.200 0.010 0.000 0.776 32 S HN 0.192 nan 8.310 nan 0.000 0.514 33 K N 1.702 122.123 120.400 0.036 0.000 2.228 33 K HA 0.236 4.556 4.320 0.000 0.000 0.202 33 K C 1.543 178.191 176.600 0.081 0.000 1.051 33 K CA 0.827 57.147 56.287 0.054 0.000 0.960 33 K CB -0.126 32.412 32.500 0.063 0.000 0.743 33 K HN 0.255 nan 8.250 nan 0.000 0.458 34 A N -0.089 122.785 122.820 0.090 0.000 2.308 34 A HA 0.106 4.426 4.320 0.000 0.000 0.217 34 A C 1.320 178.945 177.584 0.069 0.000 1.216 34 A CA 0.036 52.151 52.037 0.129 0.000 0.864 34 A CB -0.050 19.035 19.000 0.142 0.000 0.902 34 A HN 0.105 nan 8.150 nan 0.000 0.499 35 E N 1.004 121.228 120.200 0.040 0.000 2.051 35 E HA -0.168 4.182 4.350 0.000 0.000 0.192 35 E C 1.438 178.059 176.600 0.036 0.000 0.991 35 E CA 1.288 57.705 56.400 0.029 0.000 0.799 35 E CB -0.140 29.572 29.700 0.020 0.000 0.748 35 E HN 0.500 nan 8.360 nan 0.000 0.449 36 K N 0.513 120.935 120.400 0.037 0.000 2.296 36 K HA 0.066 4.386 4.320 0.000 0.000 0.200 36 K C 1.762 178.385 176.600 0.039 0.000 1.048 36 K CA 0.826 57.133 56.287 0.033 0.000 0.966 36 K CB -0.018 32.498 32.500 0.028 0.000 0.754 36 K HN 0.065 nan 8.250 nan 0.000 0.466 37 A N 0.775 123.627 122.820 0.053 0.000 2.067 37 A HA -0.074 4.246 4.320 0.000 0.000 0.217 37 A C 1.983 179.601 177.584 0.058 0.000 1.156 37 A CA 1.092 53.163 52.037 0.056 0.000 0.683 37 A CB -0.162 18.885 19.000 0.077 0.000 0.808 37 A HN 0.186 nan 8.150 nan 0.000 0.455 38 K N -0.217 120.219 120.400 0.060 0.000 2.137 38 K HA 0.005 4.325 4.320 0.000 0.000 0.202 38 K C 1.565 178.190 176.600 0.040 0.000 1.052 38 K CA 0.878 57.197 56.287 0.053 0.000 0.961 38 K CB -0.106 32.424 32.500 0.051 0.000 0.741 38 K HN 0.331 nan 8.250 nan 0.000 0.452 39 I N 1.213 121.804 120.570 0.035 0.000 2.315 39 I HA -0.159 4.011 4.170 0.000 0.000 0.248 39 I C 2.089 178.223 176.117 0.029 0.000 1.117 39 I CA 1.148 62.465 61.300 0.030 0.000 1.404 39 I CB -1.193 36.823 38.000 0.026 0.000 1.071 39 I HN 0.070 nan 8.210 nan 0.000 0.419 40 S N 0.925 116.642 115.700 0.029 0.000 2.419 40 S HA -0.042 4.428 4.470 0.000 0.000 0.233 40 S C 2.116 176.731 174.600 0.026 0.000 1.016 40 S CA 1.170 59.386 58.200 0.027 0.000 0.974 40 S CB -0.126 63.090 63.200 0.026 0.000 0.786 40 S HN 0.552 nan 8.310 nan 0.000 0.492 41 A N 0.691 123.525 122.820 0.024 0.000 2.119 41 A HA 0.098 4.418 4.320 0.000 0.000 0.216 41 A C 1.990 179.581 177.584 0.012 0.000 1.152 41 A CA 0.861 52.906 52.037 0.012 0.000 0.708 41 A CB -0.092 18.910 19.000 0.004 0.000 0.805 41 A HN 0.348 nan 8.150 nan 0.000 0.460 42 K N -0.702 119.712 120.400 0.023 0.000 2.242 42 K HA 0.063 4.383 4.320 0.000 0.000 0.200 42 K C 2.007 178.627 176.600 0.033 0.000 1.050 42 K CA 0.608 56.912 56.287 0.028 0.000 0.981 42 K CB 0.056 32.575 32.500 0.031 0.000 0.795 42 K HN 0.360 nan 8.250 nan 0.000 0.477 43 K N 0.499 120.918 120.400 0.032 0.000 2.155 43 K HA -0.010 4.310 4.320 0.000 0.000 0.203 43 K C 1.891 178.516 176.600 0.041 0.000 1.052 43 K CA 0.751 57.059 56.287 0.034 0.000 0.948 43 K CB 0.195 32.712 32.500 0.029 0.000 0.728 43 K HN 0.034 nan 8.250 nan 0.000 0.448 44 M N 1.123 120.747 119.600 0.039 0.000 2.492 44 M HA -0.084 4.396 4.480 0.000 0.000 0.262 44 M C 0.548 176.884 176.300 0.060 0.000 1.090 44 M CA 1.232 56.560 55.300 0.048 0.000 1.110 44 M CB -0.152 32.472 32.600 0.040 0.000 1.407 44 M HN 0.051 nan 8.290 nan 0.000 0.470 45 D N 0.066 120.495 120.400 0.049 0.000 2.289 45 D HA -0.063 4.577 4.640 0.000 0.000 0.207 45 D C 1.722 178.072 176.300 0.083 0.000 0.966 45 D CA 0.631 54.668 54.000 0.061 0.000 0.868 45 D CB 0.185 41.005 40.800 0.032 0.000 0.943 45 D HN 0.290 nan 8.370 nan 0.000 0.514 46 E N 0.151 120.393 120.200 0.069 0.000 2.274 46 E HA -0.024 4.326 4.350 0.000 0.000 0.194 46 E C 1.640 178.291 176.600 0.084 0.000 0.996 46 E CA 0.353 56.794 56.400 0.070 0.000 0.840 46 E CB 0.271 30.002 29.700 0.051 0.000 0.772 46 E HN 0.209 nan 8.360 nan 0.000 0.491 47 A N 0.539 123.415 122.820 0.092 0.000 1.973 47 A HA 0.005 4.325 4.320 0.000 0.000 0.210 47 A C 1.993 179.666 177.584 0.149 0.000 1.200 47 A CA 0.524 52.621 52.037 0.101 0.000 0.707 47 A CB 0.109 19.157 19.000 0.081 0.000 0.862 47 A HN 0.104 nan 8.150 nan 0.000 0.461 48 E N -0.513 119.796 120.200 0.182 0.000 2.127 48 E HA -0.025 4.325 4.350 0.000 0.000 0.191 48 E C 0.835 177.686 176.600 0.418 0.000 0.964 48 E CA 0.225 56.794 56.400 0.282 0.000 0.832 48 E CB 0.096 29.953 29.700 0.262 0.000 0.790 48 E HN 0.430 nan 8.360 nan 0.000 0.465 49 Q N 0.645 120.631 119.800 0.309 0.000 2.247 49 Q HA 0.035 4.376 4.340 0.000 0.000 0.234 49 Q C 1.127 177.264 176.000 0.228 0.000 0.899 49 Q CA 0.086 56.082 55.803 0.322 0.000 0.951 49 Q CB 0.796 29.631 28.738 0.162 0.000 1.057 49 Q HN 0.255 nan 8.270 nan 0.000 0.444 50 L N -1.215 120.138 121.223 0.216 0.000 2.425 50 L HA 0.098 4.438 4.340 0.000 0.000 0.215 50 L C 1.723 178.671 176.870 0.129 0.000 1.065 50 L CA 0.516 55.441 54.840 0.140 0.000 0.842 50 L CB -0.082 42.044 42.059 0.112 0.000 1.033 50 L HN 0.184 nan 8.230 nan 0.000 0.474 51 F N -0.690 119.270 119.950 0.016 0.000 2.146 51 F HA -0.251 4.276 4.527 0.000 0.000 0.298 51 F C 1.625 177.321 175.800 -0.174 0.000 1.096 51 F CA 1.587 59.517 58.000 -0.117 0.000 1.275 51 F CB -0.210 38.652 39.000 -0.229 0.000 1.008 51 F HN 0.090 nan 8.300 nan 0.000 0.480 52 Y N 0.161 120.368 120.300 -0.155 0.000 2.616 52 Y HA -0.012 4.538 4.550 0.000 0.000 0.296 52 Y C 2.170 177.952 175.900 -0.198 0.000 1.154 52 Y CA 0.692 58.638 58.100 -0.256 0.000 1.325 52 Y CB -0.409 38.033 38.460 -0.030 0.000 1.007 52 Y HN 0.054 nan 8.280 nan 0.000 0.542 53 K N -0.027 120.359 120.400 -0.023 0.000 2.348 53 K HA 0.025 4.346 4.320 0.000 0.000 0.194 53 K C 0.871 177.421 176.600 -0.084 0.000 1.052 53 K CA 0.324 56.595 56.287 -0.027 0.000 1.004 53 K CB 0.263 32.778 32.500 0.025 0.000 0.873 53 K HN 0.294 nan 8.250 nan 0.000 0.523 54 N N 0.784 119.394 118.700 -0.149 0.000 2.220 54 N HA -0.033 4.707 4.740 0.000 0.000 0.182 54 N C 1.112 176.503 175.510 -0.199 0.000 1.023 54 N CA 1.095 54.062 53.050 -0.140 0.000 0.856 54 N CB 0.137 38.572 38.487 -0.085 0.000 0.997 54 N HN 0.108 nan 8.380 nan 0.000 0.429 55 A N 0.586 123.179 122.820 -0.379 0.000 2.507 55 A HA 0.401 4.721 4.320 0.000 0.000 0.270 55 A C 0.582 177.995 177.584 -0.285 0.000 1.318 55 A CA 0.729 52.562 52.037 -0.339 0.000 0.924 55 A CB -0.924 17.798 19.000 -0.463 0.000 1.061 55 A HN 0.316 nan 8.150 nan 0.000 0.516 56 E N -1.240 118.823 120.200 -0.228 0.000 2.165 56 E HA -0.215 4.135 4.350 0.000 0.000 0.203 56 E C 0.539 177.026 176.600 -0.189 0.000 1.335 56 E CA 1.540 57.844 56.400 -0.159 0.000 0.708 56 E CB -2.705 26.933 29.700 -0.104 0.000 1.105 56 E HN 1.756 nan 8.360 nan 0.000 0.346 57 T N -0.627 113.774 114.554 -0.254 0.000 4.508 57 T HA 0.570 4.920 4.350 0.000 0.000 0.232 57 T C 0.653 175.113 174.700 -0.399 0.000 1.027 57 T CA 1.557 63.495 62.100 -0.270 0.000 0.999 57 T CB -0.611 68.079 68.868 -0.298 0.000 1.402 57 T HN 1.475 nan 8.240 nan 0.000 1.003 72 E N 1.339 121.733 120.200 0.322 0.000 2.363 72 E HA 0.538 4.888 4.350 0.000 0.000 0.281 72 E C -1.884 174.627 176.600 -0.147 0.000 0.953 72 E CA -0.828 55.659 56.400 0.145 0.000 0.778 72 E CB 1.684 31.439 29.700 0.093 0.000 1.220 72 E HN 0.611 nan 8.360 nan 0.000 0.431 73 L N 5.845 126.792 121.223 -0.461 0.000 2.324 73 L HA 0.508 4.848 4.340 0.000 0.000 0.274 73 L C -1.220 175.516 176.870 -0.223 0.000 1.012 73 L CA -0.223 54.251 54.840 -0.611 0.000 0.859 73 L CB 0.798 42.151 42.059 -1.178 0.000 1.224 73 L HN 0.500 nan 8.230 nan 0.000 0.429 74 I N 5.235 125.756 120.570 -0.082 0.000 2.342 74 I HA 0.294 4.464 4.170 0.000 0.000 0.291 74 I C -0.463 175.667 176.117 0.021 0.000 1.010 74 I CA -0.590 60.743 61.300 0.055 0.000 1.308 74 I CB 1.421 39.498 38.000 0.129 0.000 1.400 74 I HN 0.234 nan 8.210 nan 0.000 0.488 75 V N 6.674 126.614 119.914 0.042 0.000 2.311 75 V HA 0.495 4.615 4.120 0.000 0.000 0.275 75 V C 0.412 176.561 176.094 0.091 0.000 1.022 75 V CA -0.637 61.677 62.300 0.024 0.000 0.830 75 V CB 1.096 32.898 31.823 -0.035 0.000 1.012 75 V HN 0.806 nan 8.190 nan 0.000 0.452 76 A N 6.955 129.829 122.820 0.091 0.000 2.289 76 A HA 0.870 5.190 4.320 0.000 0.000 0.298 76 A C -0.465 177.171 177.584 0.087 0.000 1.208 76 A CA -0.340 51.771 52.037 0.123 0.000 0.845 76 A CB 0.233 19.286 19.000 0.089 0.000 1.125 76 A HN 0.810 nan 8.150 nan 0.000 0.517 77 I N 3.219 123.851 120.570 0.103 0.000 2.468 77 I HA 0.390 4.560 4.170 0.000 0.000 0.285 77 I C 0.642 176.802 176.117 0.073 0.000 1.039 77 I CA -0.423 60.919 61.300 0.071 0.000 1.074 77 I CB 2.201 40.226 38.000 0.041 0.000 1.228 77 I HN 0.840 nan 8.210 nan 0.000 0.436 78 T N 1.233 115.827 114.554 0.067 0.000 1.850 78 T HA 0.646 4.996 4.350 0.000 0.000 0.176 78 T C 0.311 175.063 174.700 0.087 0.000 0.702 78 T CA 0.004 62.128 62.100 0.040 0.000 1.184 78 T CB 0.836 69.703 68.868 -0.001 0.000 3.221 78 T HN 0.603 nan 8.240 nan 0.000 0.405 79 S N -0.044 115.760 115.700 0.173 0.000 2.724 79 S HA 0.473 4.943 4.470 0.000 0.000 0.278 79 S C -0.865 173.832 174.600 0.162 0.000 1.190 79 S CA -0.508 57.789 58.200 0.163 0.000 0.860 79 S CB 1.119 64.417 63.200 0.164 0.000 1.206 79 S HN 0.460 nan 8.310 nan 0.000 0.507 80 D N 0.279 120.734 120.400 0.092 0.000 2.323 80 D HA 0.205 4.846 4.640 0.000 0.000 0.218 80 D C -0.041 176.258 176.300 -0.001 0.000 0.973 80 D CA 0.379 54.395 54.000 0.026 0.000 0.890 80 D CB 0.074 40.884 40.800 0.016 0.000 1.011 80 D HN 0.317 nan 8.370 nan 0.000 0.499 81 K N 1.172 121.601 120.400 0.048 0.000 2.298 81 K HA 0.414 4.735 4.320 0.000 0.000 0.280 81 K C 0.580 177.211 176.600 0.051 0.000 1.032 81 K CA -0.335 55.974 56.287 0.036 0.000 0.958 81 K CB 1.552 34.085 32.500 0.055 0.000 0.978 81 K HN 0.048 nan 8.250 nan 0.000 0.472 82 G N 1.257 110.052 108.800 -0.007 0.000 2.714 82 G HA2 0.234 4.194 3.960 0.000 0.000 0.197 82 G HA3 0.234 4.194 3.960 0.000 0.000 0.197 82 G C 0.220 175.156 174.900 0.060 0.000 1.449 82 G CA -0.680 44.427 45.100 0.011 0.000 1.065 82 G HN 0.730 nan 8.290 nan 0.000 0.575 83 L N -1.351 119.899 121.223 0.045 0.000 4.001 83 L HA -0.261 4.079 4.340 0.000 0.000 0.413 83 L C 1.527 178.421 176.870 0.040 0.000 1.185 83 L CA 0.340 55.201 54.840 0.036 0.000 0.963 83 L CB -2.130 39.941 42.059 0.020 0.000 1.976 83 L HN 0.660 nan 8.230 nan 0.000 0.939 84 C N -3.781 115.556 119.300 0.063 0.000 3.364 84 C HA 0.751 5.212 4.460 0.000 0.000 0.340 84 C C 1.568 176.581 174.990 0.039 0.000 1.336 84 C CA 0.175 59.210 59.018 0.028 0.000 1.778 84 C CB 0.058 27.791 27.740 -0.011 0.000 2.398 84 C HN 1.097 nan 8.230 nan 0.000 0.667 85 G N 1.836 110.682 108.800 0.076 0.000 2.395 85 G HA2 -0.054 3.906 3.960 0.000 0.000 0.201 85 G HA3 -0.054 3.906 3.960 0.000 0.000 0.201 85 G C 0.567 175.537 174.900 0.116 0.000 1.206 85 G CA 0.540 45.693 45.100 0.087 0.000 1.210 85 G HN 1.072 nan 8.290 nan 0.000 0.557 86 S N 0.686 116.469 115.700 0.138 0.000 2.727 86 S HA 0.200 4.670 4.470 0.000 0.000 0.226 86 S C 2.149 176.858 174.600 0.182 0.000 0.963 86 S CA 0.840 59.131 58.200 0.152 0.000 0.950 86 S CB -0.130 63.148 63.200 0.129 0.000 0.779 86 S HN 0.602 nan 8.310 nan 0.000 0.532 87 I N 2.248 122.865 120.570 0.077 0.000 2.194 87 I HA -0.224 3.946 4.170 0.000 0.000 0.246 87 I C 2.051 178.038 176.117 -0.217 0.000 1.093 87 I CA 1.792 62.986 61.300 -0.176 0.000 1.355 87 I CB -1.170 36.559 38.000 -0.452 0.000 1.046 87 I HN 0.466 nan 8.210 nan 0.000 0.413 88 H N -0.585 118.503 119.070 0.030 0.000 2.497 88 H HA 0.003 4.559 4.556 0.000 0.000 0.282 88 H C 2.407 177.756 175.328 0.036 0.000 1.003 88 H CA 1.091 57.154 56.048 0.026 0.000 1.307 88 H CB 0.009 29.779 29.762 0.013 0.000 1.437 88 H HN 0.324 nan 8.280 nan 0.000 0.544 89 S N 0.451 116.242 115.700 0.150 0.000 2.357 89 S HA -0.171 4.299 4.470 0.000 0.000 0.221 89 S C 1.986 176.631 174.600 0.075 0.000 1.031 89 S CA 0.865 59.121 58.200 0.093 0.000 0.982 89 S CB -0.121 63.124 63.200 0.076 0.000 0.853 89 S HN 0.380 nan 8.310 nan 0.000 0.458 90 Q N -0.052 119.808 119.800 0.099 0.000 2.226 90 Q HA 0.031 4.371 4.340 0.000 0.000 0.204 90 Q C 2.048 178.103 176.000 0.091 0.000 0.975 90 Q CA 1.032 56.892 55.803 0.095 0.000 0.866 90 Q CB -0.240 28.587 28.738 0.147 0.000 0.915 90 Q HN 0.506 nan 8.270 nan 0.000 0.440 91 L N -0.190 121.087 121.223 0.091 0.000 2.240 91 L HA 0.014 4.354 4.340 0.000 0.000 0.211 91 L C 2.012 178.896 176.870 0.023 0.000 1.106 91 L CA 1.293 56.176 54.840 0.071 0.000 0.793 91 L CB -0.346 41.748 42.059 0.059 0.000 0.927 91 L HN 0.047 nan 8.230 nan 0.000 0.446 92 A N -1.016 121.823 122.820 0.032 0.000 1.968 92 A HA -0.150 4.170 4.320 0.000 0.000 0.217 92 A C 2.295 179.874 177.584 -0.010 0.000 1.169 92 A CA 1.301 53.344 52.037 0.011 0.000 0.638 92 A CB -0.331 18.685 19.000 0.027 0.000 0.812 92 A HN 0.392 nan 8.150 nan 0.000 0.446 93 K N -0.246 120.154 120.400 0.000 0.000 2.057 93 K HA -0.032 4.288 4.320 0.000 0.000 0.206 93 K C 2.255 178.838 176.600 -0.029 0.000 1.050 93 K CA 1.060 57.343 56.287 -0.005 0.000 0.935 93 K CB -0.280 32.223 32.500 0.006 0.000 0.715 93 K HN 0.421 nan 8.250 nan 0.000 0.439 94 A N 1.039 123.833 122.820 -0.044 0.000 2.019 94 A HA -0.100 4.220 4.320 0.000 0.000 0.219 94 A C 2.286 179.626 177.584 -0.408 0.000 1.164 94 A CA 1.192 53.168 52.037 -0.102 0.000 0.644 94 A CB -0.463 18.566 19.000 0.050 0.000 0.805 94 A HN 0.064 nan 8.150 nan 0.000 0.449 95 V N -0.151 119.538 119.914 -0.374 0.000 2.358 95 V HA -0.234 3.886 4.120 0.000 0.000 0.246 95 V C 2.608 178.622 176.094 -0.133 0.000 1.047 95 V CA 2.136 64.216 62.300 -0.366 0.000 1.035 95 V CB -0.777 30.939 31.823 -0.179 0.000 0.658 95 V HN 0.525 nan 8.190 nan 0.000 0.452 96 R N -0.059 120.440 120.500 -0.002 0.000 2.066 96 R HA -0.065 4.275 4.340 0.000 0.000 0.232 96 R C 2.464 178.788 176.300 0.041 0.000 1.131 96 R CA 1.297 57.467 56.100 0.116 0.000 0.955 96 R CB -0.269 30.085 30.300 0.091 0.000 0.851 96 R HN 0.373 nan 8.270 nan 0.000 0.432 97 R N -0.980 119.528 120.500 0.013 0.000 2.276 97 R HA -0.065 4.275 4.340 0.000 0.000 0.203 97 R C 1.561 177.897 176.300 0.061 0.000 1.017 97 R CA 0.800 56.917 56.100 0.030 0.000 1.010 97 R CB -0.060 30.260 30.300 0.033 0.000 0.900 97 R HN 0.302 nan 8.270 nan 0.000 0.469 98 H N -1.222 117.807 119.070 -0.068 0.000 2.654 98 H HA 0.170 4.726 4.556 0.000 0.000 0.264 98 H C 0.845 176.136 175.328 -0.062 0.000 0.954 98 H CA 0.367 56.395 56.048 -0.033 0.000 1.199 98 H CB 0.499 30.261 29.762 -0.000 0.000 1.446 98 H HN -0.009 nan 8.280 nan 0.000 0.516 99 L N 0.516 121.667 121.223 -0.120 0.000 2.629 99 L HA 0.133 4.473 4.340 0.000 0.000 0.230 99 L C 1.036 177.828 176.870 -0.129 0.000 1.151 99 L CA 0.320 55.050 54.840 -0.184 0.000 0.924 99 L CB -0.148 41.747 42.059 -0.274 0.000 1.137 99 L HN 0.268 nan 8.230 nan 0.000 0.457 100 N N -0.388 118.261 118.700 -0.085 0.000 2.354 100 N HA -0.072 4.668 4.740 0.000 0.000 0.179 100 N C 0.685 176.149 175.510 -0.077 0.000 1.021 100 N CA 0.816 53.836 53.050 -0.051 0.000 0.887 100 N CB 0.211 38.687 38.487 -0.019 0.000 0.974 100 N HN 0.314 nan 8.380 nan 0.000 0.437 101 D N 0.021 120.339 120.400 -0.137 0.000 2.339 101 D HA 0.047 4.687 4.640 0.000 0.000 0.217 101 D C 0.016 176.233 176.300 -0.139 0.000 1.050 101 D CA 0.476 54.393 54.000 -0.138 0.000 0.856 101 D CB 0.536 41.226 40.800 -0.183 0.000 0.922 101 D HN 0.183 nan 8.370 nan 0.000 0.518 102 Q N -0.608 119.101 119.800 -0.151 0.000 4.231 102 Q HA 0.086 4.426 4.340 0.000 0.000 0.149 102 Q C -2.412 173.509 176.000 -0.132 0.000 0.852 102 Q CA -0.574 55.158 55.803 -0.118 0.000 0.789 102 Q CB 1.418 30.087 28.738 -0.115 0.000 1.531 102 Q HN -0.105 nan 8.270 nan 0.000 0.456 103 P HA -0.097 nan 4.420 nan 0.000 0.226 103 P C 0.423 177.636 177.300 -0.146 0.000 1.153 103 P CA 1.072 64.067 63.100 -0.174 0.000 0.777 103 P CB 0.167 31.812 31.700 -0.091 0.000 0.794 104 N N -0.661 117.993 118.700 -0.077 0.000 2.461 104 N HA 0.096 4.836 4.740 0.000 0.000 0.188 104 N C 0.491 175.989 175.510 -0.019 0.000 1.134 104 N CA -0.080 52.947 53.050 -0.038 0.000 0.878 104 N CB -0.759 37.720 38.487 -0.013 0.000 0.972 104 N HN -0.025 nan 8.380 nan 0.000 0.456 105 A N 0.089 122.885 122.820 -0.040 0.000 2.386 105 A HA 0.246 4.566 4.320 0.000 0.000 0.248 105 A C -0.228 177.351 177.584 -0.007 0.000 1.082 105 A CA -0.392 51.644 52.037 -0.003 0.000 0.789 105 A CB 0.213 19.204 19.000 -0.016 0.000 1.025 105 A HN 0.231 nan 8.150 nan 0.000 0.490 106 D N 0.384 120.801 120.400 0.029 0.000 2.304 106 D HA 0.525 5.165 4.640 0.000 0.000 0.247 106 D C -0.021 176.264 176.300 -0.025 0.000 1.089 106 D CA 0.425 54.437 54.000 0.021 0.000 0.910 106 D CB 1.053 41.904 40.800 0.085 0.000 1.199 106 D HN 0.464 nan 8.370 nan 0.000 0.426 107 I N -1.586 118.979 120.570 -0.009 0.000 2.545 107 I HA 0.516 4.686 4.170 0.000 0.000 0.292 107 I C -0.752 175.366 176.117 0.002 0.000 1.040 107 I CA -1.193 60.102 61.300 -0.008 0.000 1.068 107 I CB 2.028 40.027 38.000 -0.001 0.000 1.251 107 I HN -0.149 nan 8.210 nan 0.000 0.424 108 V N 3.520 123.433 119.914 -0.001 0.000 2.376 108 V HA 0.393 4.513 4.120 0.000 0.000 0.287 108 V C 0.192 176.294 176.094 0.014 0.000 1.015 108 V CA -0.347 61.955 62.300 0.003 0.000 0.834 108 V CB 1.820 33.636 31.823 -0.012 0.000 1.001 108 V HN 0.923 nan 8.190 nan 0.000 0.428 109 T N 3.235 117.800 114.554 0.019 0.000 2.743 109 T HA 0.723 5.073 4.350 0.000 0.000 0.292 109 T C -0.493 174.221 174.700 0.023 0.000 0.972 109 T CA -0.368 61.749 62.100 0.029 0.000 0.967 109 T CB 0.701 69.590 68.868 0.034 0.000 0.926 109 T HN 0.364 nan 8.240 nan 0.000 0.459 110 I N 3.326 123.911 120.570 0.025 0.000 2.337 110 I HA 0.637 4.807 4.170 0.000 0.000 0.285 110 I C 0.713 176.853 176.117 0.038 0.000 1.041 110 I CA -0.251 61.060 61.300 0.018 0.000 1.199 110 I CB 0.662 38.660 38.000 -0.002 0.000 1.370 110 I HN 1.119 nan 8.210 nan 0.000 0.470 111 G N 3.834 112.658 108.800 0.040 0.000 2.350 111 G HA2 -0.083 3.877 3.960 0.000 0.000 0.274 111 G HA3 -0.083 3.877 3.960 0.000 0.000 0.274 111 G C -0.330 174.597 174.900 0.044 0.000 1.621 111 G CA -0.799 44.338 45.100 0.062 0.000 0.935 111 G HN 0.442 nan 8.290 nan 0.000 0.694 112 D N 0.716 121.128 120.400 0.019 0.000 2.137 112 D HA -0.123 4.518 4.640 0.000 0.000 0.189 112 D C 2.438 178.716 176.300 -0.037 0.000 0.998 112 D CA 1.246 55.239 54.000 -0.012 0.000 0.839 112 D CB 0.218 41.002 40.800 -0.028 0.000 0.962 112 D HN 0.394 nan 8.370 nan 0.000 0.446 113 K N 0.057 120.395 120.400 -0.103 0.000 2.063 113 K HA -0.152 4.168 4.320 0.000 0.000 0.208 113 K C 2.276 178.843 176.600 -0.055 0.000 1.048 113 K CA 0.468 56.624 56.287 -0.217 0.000 0.928 113 K CB -0.554 31.464 32.500 -0.802 0.000 0.713 113 K HN 0.206 nan 8.250 nan 0.000 0.442 114 I N 1.658 122.276 120.570 0.080 0.000 2.394 114 I HA -0.233 3.937 4.170 0.000 0.000 0.251 114 I C 2.346 178.493 176.117 0.050 0.000 1.136 114 I CA 1.301 62.664 61.300 0.105 0.000 1.425 114 I CB -0.132 37.950 38.000 0.137 0.000 1.079 114 I HN 0.085 nan 8.210 nan 0.000 0.425 115 K N 0.563 120.982 120.400 0.032 0.000 2.103 115 K HA -0.164 4.156 4.320 0.000 0.000 0.207 115 K C 1.316 177.922 176.600 0.010 0.000 1.048 115 K CA 1.672 57.971 56.287 0.020 0.000 0.930 115 K CB -0.261 32.247 32.500 0.012 0.000 0.716 115 K HN 0.295 nan 8.250 nan 0.000 0.444 127 K N 4.731 125.151 120.400 0.033 0.000 2.418 127 K HA 0.543 4.863 4.320 0.000 0.000 0.208 127 K C 0.104 176.723 176.600 0.031 0.000 1.261 127 K CA 0.716 57.025 56.287 0.038 0.000 0.874 127 K CB 0.618 33.151 32.500 0.055 0.000 1.451 127 K HN 0.391 nan 8.250 nan 0.000 0.466 128 L N 1.111 122.350 121.223 0.027 0.000 2.385 128 L HA 0.760 5.100 4.340 0.000 0.000 0.273 128 L C -0.443 176.436 176.870 0.014 0.000 0.990 128 L CA -0.766 54.086 54.840 0.020 0.000 0.821 128 L CB 1.598 43.669 42.059 0.021 0.000 1.279 128 L HN 0.128 nan 8.230 nan 0.000 0.412 129 S N 2.037 117.744 115.700 0.011 0.000 2.575 129 S HA 0.926 5.396 4.470 0.000 0.000 0.278 129 S C -1.277 173.326 174.600 0.004 0.000 1.139 129 S CA -0.266 57.940 58.200 0.009 0.000 0.954 129 S CB 1.192 64.399 63.200 0.012 0.000 1.054 129 S HN 0.802 nan 8.310 nan 0.000 0.483 130 I N 3.961 124.531 120.570 0.001 0.000 2.722 130 I HA 0.480 4.650 4.170 0.000 0.000 0.295 130 I C -0.764 175.351 176.117 -0.003 0.000 1.161 130 I CA -0.486 60.812 61.300 -0.003 0.000 1.032 130 I CB 2.427 40.422 38.000 -0.009 0.000 1.244 130 I HN 0.851 nan 8.210 nan 0.000 0.421 131 N N 2.450 121.148 118.700 -0.003 0.000 3.455 131 N HA 0.733 5.473 4.740 0.000 0.000 0.358 131 N C 0.080 175.587 175.510 -0.005 0.000 1.580 131 N CA -0.287 52.763 53.050 -0.001 0.000 0.692 131 N CB 0.403 38.892 38.487 0.002 0.000 1.978 131 N HN 0.762 nan 8.380 nan 0.000 0.651 132 G N -0.786 108.013 108.800 -0.002 0.000 2.326 132 G HA2 -0.166 3.795 3.960 0.000 0.000 0.286 132 G HA3 -0.166 3.795 3.960 0.000 0.000 0.286 132 G C 0.051 174.946 174.900 -0.009 0.000 1.096 132 G CA 0.867 45.965 45.100 -0.004 0.000 1.003 132 G HN 0.775 nan 8.290 nan 0.000 0.503 133 I N -3.143 117.424 120.570 -0.004 0.000 3.882 133 I HA 0.563 4.734 4.170 0.000 0.000 0.252 133 I C 1.837 177.945 176.117 -0.014 0.000 1.087 133 I CA 0.251 61.541 61.300 -0.016 0.000 1.764 133 I CB -0.465 37.525 38.000 -0.016 0.000 1.620 133 I HN 0.187 nan 8.210 nan 0.000 0.437 134 G N 2.342 111.154 108.800 0.020 0.000 2.764 134 G HA2 0.082 4.042 3.960 0.000 0.000 0.278 134 G HA3 0.082 4.042 3.960 0.000 0.000 0.278 134 G C 0.506 175.456 174.900 0.083 0.000 0.686 134 G CA 0.197 45.333 45.100 0.061 0.000 2.105 134 G HN 0.377 nan 8.290 nan 0.000 0.562 135 K N -0.156 120.255 120.400 0.019 0.000 2.309 135 K HA 0.099 4.419 4.320 0.000 0.000 0.210 135 K C 0.149 176.772 176.600 0.038 0.000 1.114 135 K CA 0.217 56.527 56.287 0.039 0.000 0.912 135 K CB 0.497 33.000 32.500 0.005 0.000 1.198 135 K HN 0.390 nan 8.250 nan 0.000 0.471 136 D N 0.140 120.477 120.400 -0.105 0.000 2.494 136 D HA 0.261 4.901 4.640 0.000 0.000 0.259 136 D C -0.731 175.168 176.300 -0.668 0.000 1.109 136 D CA -0.520 53.368 54.000 -0.187 0.000 1.040 136 D CB 1.079 41.809 40.800 -0.118 0.000 1.175 136 D HN 0.217 nan 8.370 nan 0.000 0.584 137 A N 1.291 123.745 122.820 -0.610 0.000 2.546 137 A HA 0.303 4.623 4.320 0.000 0.000 0.243 137 A C -1.977 175.332 177.584 -0.459 0.000 1.063 137 A CA -0.582 51.014 52.037 -0.735 0.000 0.757 137 A CB -0.612 18.280 19.000 -0.179 0.000 0.991 137 A HN 0.303 nan 8.150 nan 0.000 0.503 138 P HA 0.308 nan 4.420 nan 0.000 0.274 138 P C -0.175 177.049 177.300 -0.127 0.000 1.231 138 P CA 0.025 62.983 63.100 -0.238 0.000 0.790 138 P CB 0.911 32.497 31.700 -0.190 0.000 0.951 139 T N -1.802 112.699 114.554 -0.087 0.000 2.932 139 T HA 0.321 4.671 4.350 0.000 0.000 0.289 139 T C 0.708 175.416 174.700 0.014 0.000 1.039 139 T CA -0.606 61.484 62.100 -0.016 0.000 1.024 139 T CB 0.959 69.823 68.868 -0.006 0.000 1.090 139 T HN 0.212 nan 8.240 nan 0.000 0.496 140 F N 1.223 121.137 119.950 -0.060 0.000 2.126 140 F HA -0.078 4.449 4.527 0.000 0.000 0.299 140 F C 2.607 178.378 175.800 -0.048 0.000 1.096 140 F CA 1.696 59.661 58.000 -0.058 0.000 1.255 140 F CB -0.261 38.715 39.000 -0.040 0.000 0.997 140 F HN 0.662 nan 8.300 nan 0.000 0.479 141 Q N 0.649 120.563 119.800 0.190 0.000 2.112 141 Q HA -0.263 4.077 4.340 0.000 0.000 0.206 141 Q C 2.235 178.220 176.000 -0.025 0.000 0.987 141 Q CA 2.322 58.184 55.803 0.098 0.000 0.858 141 Q CB -0.393 28.391 28.738 0.076 0.000 0.905 141 Q HN 0.604 nan 8.270 nan 0.000 0.420 142 E N -1.331 118.836 120.200 -0.054 0.000 2.047 142 E HA -0.146 4.204 4.350 0.000 0.000 0.191 142 E C 1.931 178.443 176.600 -0.147 0.000 0.987 142 E CA 1.056 57.403 56.400 -0.087 0.000 0.799 142 E CB -0.183 29.466 29.700 -0.084 0.000 0.752 142 E HN 0.270 nan 8.360 nan 0.000 0.449 143 S N -0.489 115.079 115.700 -0.219 0.000 2.399 143 S HA -0.146 4.324 4.470 0.000 0.000 0.231 143 S C 1.840 176.211 174.600 -0.382 0.000 1.022 143 S CA 1.105 59.119 58.200 -0.310 0.000 0.983 143 S CB -0.130 62.833 63.200 -0.395 0.000 0.803 143 S HN 0.395 nan 8.310 nan 0.000 0.480 144 A N 0.872 123.428 122.820 -0.441 0.000 1.872 144 A HA 0.104 4.424 4.320 0.000 0.000 0.214 144 A C 2.001 179.481 177.584 -0.174 0.000 1.187 144 A CA 1.097 52.914 52.037 -0.367 0.000 0.614 144 A CB -0.732 18.103 19.000 -0.275 0.000 0.826 144 A HN 0.479 nan 8.150 nan 0.000 0.442 145 L N 0.061 121.213 121.223 -0.118 0.000 2.046 145 L HA -0.153 4.187 4.340 0.000 0.000 0.208 145 L C 2.369 179.196 176.870 -0.072 0.000 1.077 145 L CA 1.561 56.360 54.840 -0.069 0.000 0.747 145 L CB -0.585 41.446 42.059 -0.047 0.000 0.896 145 L HN 0.417 nan 8.230 nan 0.000 0.432 146 I N -1.116 119.397 120.570 -0.094 0.000 2.226 146 I HA -0.299 3.872 4.170 0.000 0.000 0.245 146 I C 2.565 178.631 176.117 -0.086 0.000 1.100 146 I CA 1.185 62.435 61.300 -0.083 0.000 1.374 146 I CB -0.636 37.308 38.000 -0.093 0.000 1.057 146 I HN 0.218 nan 8.210 nan 0.000 0.413 147 A N 0.478 123.225 122.820 -0.122 0.000 1.933 147 A HA -0.280 4.040 4.320 0.000 0.000 0.218 147 A C 2.182 179.720 177.584 -0.076 0.000 1.175 147 A CA 1.970 53.932 52.037 -0.124 0.000 0.628 147 A CB -0.753 18.135 19.000 -0.186 0.000 0.814 147 A HN 0.561 nan 8.150 nan 0.000 0.444 148 D N 0.130 120.493 120.400 -0.061 0.000 2.116 148 D HA -0.226 4.414 4.640 0.000 0.000 0.193 148 D C 1.965 178.262 176.300 -0.006 0.000 0.998 148 D CA 2.501 56.487 54.000 -0.024 0.000 0.836 148 D CB -0.042 40.748 40.800 -0.017 0.000 0.951 148 D HN 0.407 nan 8.370 nan 0.000 0.449 149 K N 0.511 120.904 120.400 -0.011 0.000 2.365 149 K HA 0.086 4.406 4.320 0.000 0.000 0.197 149 K C 2.313 178.919 176.600 0.009 0.000 1.042 149 K CA 0.479 56.767 56.287 0.002 0.000 0.987 149 K CB -0.820 31.678 32.500 -0.003 0.000 0.779 149 K HN 0.308 nan 8.250 nan 0.000 0.484 150 L N -0.482 120.740 121.223 -0.002 0.000 2.156 150 L HA 0.109 4.449 4.340 0.000 0.000 0.208 150 L C 2.435 179.333 176.870 0.048 0.000 1.095 150 L CA 0.838 55.683 54.840 0.008 0.000 0.770 150 L CB 0.134 42.178 42.059 -0.026 0.000 0.914 150 L HN 0.453 nan 8.230 nan 0.000 0.439 151 L N -1.979 119.279 121.223 0.058 0.000 2.307 151 L HA -0.067 4.273 4.340 0.000 0.000 0.211 151 L C 2.447 179.369 176.870 0.087 0.000 1.099 151 L CA 0.540 55.446 54.840 0.109 0.000 0.816 151 L CB 0.078 42.224 42.059 0.145 0.000 0.952 151 L HN 0.144 nan 8.230 nan 0.000 0.455 152 S N -0.848 114.888 115.700 0.059 0.000 2.359 152 S HA -0.224 4.246 4.470 0.000 0.000 0.224 152 S C 1.738 176.365 174.600 0.046 0.000 1.035 152 S CA 1.691 59.919 58.200 0.047 0.000 1.018 152 S CB -0.363 62.856 63.200 0.032 0.000 0.876 152 S HN 0.410 nan 8.310 nan 0.000 0.448 153 V N 1.053 120.995 119.914 0.047 0.000 2.426 153 V HA 0.088 4.208 4.120 0.000 0.000 0.242 153 V C 1.723 177.856 176.094 0.065 0.000 1.036 153 V CA 1.116 63.444 62.300 0.047 0.000 1.044 153 V CB -0.188 31.657 31.823 0.037 0.000 0.688 153 V HN 0.363 nan 8.190 nan 0.000 0.462 154 M N -0.816 118.838 119.600 0.090 0.000 2.541 154 M HA 0.172 4.652 4.480 0.000 0.000 0.252 154 M C 1.462 177.864 176.300 0.170 0.000 1.125 154 M CA 0.737 56.122 55.300 0.142 0.000 1.091 154 M CB -0.624 32.075 32.600 0.165 0.000 1.420 154 M HN 0.407 nan 8.290 nan 0.000 0.486 155 K N -0.597 119.878 120.400 0.125 0.000 3.495 155 K HA -0.287 4.033 4.320 0.000 0.000 0.315 155 K C 0.911 177.604 176.600 0.156 0.000 1.301 155 K CA 1.240 57.587 56.287 0.100 0.000 0.985 155 K CB -1.686 30.833 32.500 0.031 0.000 1.244 155 K HN 0.369 nan 8.250 nan 0.000 0.433 156 A N -1.198 121.796 122.820 0.290 0.000 1.477 156 A HA -0.370 3.950 4.320 0.000 0.000 0.350 156 A C 2.118 179.930 177.584 0.379 0.000 4.342 156 A CA 3.286 55.589 52.037 0.443 0.000 0.935 156 A CB -2.053 17.176 19.000 0.382 0.000 0.711 156 A HN 1.125 nan 8.150 nan 0.000 0.563 157 G N -1.632 107.282 108.800 0.190 0.000 2.740 157 G HA2 0.116 4.076 3.960 0.000 0.000 0.208 157 G HA3 0.116 4.076 3.960 0.000 0.000 0.208 157 G C 1.006 175.847 174.900 -0.098 0.000 1.148 157 G CA 1.937 46.964 45.100 -0.121 0.000 0.795 157 G HN 1.440 nan 8.290 nan 0.000 0.526 158 T N -3.726 110.799 114.554 -0.048 0.000 3.129 158 T HA 0.339 4.689 4.350 0.000 0.000 0.267 158 T C -0.008 174.561 174.700 -0.218 0.000 1.018 158 T CA -0.574 61.438 62.100 -0.147 0.000 0.903 158 T CB -0.089 68.659 68.868 -0.199 0.000 1.067 158 T HN 0.116 nan 8.240 nan 0.000 0.549 159 Y N 2.618 122.922 120.300 0.006 0.000 2.328 159 Y HA 0.407 4.957 4.550 0.000 0.000 0.337 159 Y C -1.600 174.313 175.900 0.022 0.000 1.008 159 Y CA -2.516 55.598 58.100 0.024 0.000 1.129 159 Y CB 1.861 40.350 38.460 0.048 0.000 1.185 159 Y HN -0.039 nan 8.280 nan 0.000 0.476 160 P HA -0.059 nan 4.420 nan 0.000 0.241 160 P C -0.406 176.983 177.300 0.148 0.000 1.191 160 P CA 0.804 63.980 63.100 0.127 0.000 0.771 160 P CB 0.674 32.429 31.700 0.092 0.000 0.929 161 K N 0.653 121.153 120.400 0.167 0.000 2.619 161 K HA 0.407 4.727 4.320 0.000 0.000 0.251 161 K C -1.504 175.125 176.600 0.048 0.000 0.987 161 K CA -0.612 55.735 56.287 0.099 0.000 0.844 161 K CB 1.420 33.976 32.500 0.094 0.000 1.237 161 K HN -0.142 nan 8.250 nan 0.000 0.447 162 I N 2.397 122.951 120.570 -0.027 0.000 2.389 162 I HA 0.297 4.468 4.170 0.000 0.000 0.288 162 I C -0.336 175.689 176.117 -0.153 0.000 0.999 162 I CA -0.648 60.591 61.300 -0.101 0.000 1.129 162 I CB 2.107 40.080 38.000 -0.045 0.000 1.288 162 I HN 0.397 nan 8.210 nan 0.000 0.444 163 S N 6.226 121.855 115.700 -0.118 0.000 2.532 163 S HA 0.647 5.118 4.470 0.000 0.000 0.301 163 S C -0.451 174.082 174.600 -0.112 0.000 1.083 163 S CA -0.595 57.514 58.200 -0.152 0.000 1.025 163 S CB 1.767 64.899 63.200 -0.113 0.000 1.056 163 S HN 0.294 nan 8.310 nan 0.000 0.494 164 I N 2.708 123.163 120.570 -0.192 0.000 2.354 164 I HA 0.413 4.583 4.170 0.000 0.000 0.292 164 I C -1.044 175.021 176.117 -0.088 0.000 0.989 164 I CA -0.314 60.920 61.300 -0.110 0.000 1.188 164 I CB 0.724 38.603 38.000 -0.201 0.000 1.342 164 I HN 0.497 nan 8.210 nan 0.000 0.457 165 F N 7.266 127.257 119.950 0.069 0.000 2.436 165 F HA 0.555 5.082 4.527 0.000 0.000 0.340 165 F C 0.016 175.944 175.800 0.213 0.000 1.113 165 F CA -0.205 57.870 58.000 0.126 0.000 1.022 165 F CB 1.277 40.288 39.000 0.019 0.000 1.128 165 F HN 0.448 nan 8.300 nan 0.000 0.466 166 Y N 0.789 121.143 120.300 0.089 0.000 2.750 166 Y HA 0.477 5.027 4.550 0.000 0.000 0.335 166 Y C -1.847 174.075 175.900 0.036 0.000 1.252 166 Y CA -1.990 56.127 58.100 0.028 0.000 1.064 166 Y CB 0.682 39.122 38.460 -0.033 0.000 1.321 166 Y HN 0.366 nan 8.280 nan 0.000 0.451 167 N N 1.801 120.412 118.700 -0.147 0.000 2.456 167 N HA 0.188 4.928 4.740 0.000 0.000 0.288 167 N C -1.682 173.685 175.510 -0.239 0.000 1.059 167 N CA -0.383 52.537 53.050 -0.216 0.000 0.946 167 N CB 1.580 39.915 38.487 -0.253 0.000 1.150 167 N HN 0.696 nan 8.380 nan 0.000 0.479 168 D N 2.265 122.537 120.400 -0.213 0.000 2.373 168 D HA 0.257 4.897 4.640 0.000 0.000 0.227 168 D C -2.467 173.853 176.300 0.033 0.000 1.091 168 D CA -1.645 52.297 54.000 -0.097 0.000 0.840 168 D CB 1.644 42.355 40.800 -0.150 0.000 1.060 168 D HN 0.159 nan 8.370 nan 0.000 0.502 169 P HA 0.070 nan 4.420 nan 0.000 0.277 169 P C 0.964 178.293 177.300 0.048 0.000 1.354 169 P CA -0.317 62.813 63.100 0.050 0.000 0.891 169 P CB 1.033 32.735 31.700 0.003 0.000 1.058 170 V N 1.274 121.224 119.914 0.060 0.000 2.788 170 V HA -0.083 4.037 4.120 0.000 0.000 0.251 170 V C 1.458 177.570 176.094 0.030 0.000 1.068 170 V CA 1.076 63.396 62.300 0.034 0.000 1.090 170 V CB -0.724 31.110 31.823 0.019 0.000 0.710 170 V HN 0.401 nan 8.190 nan 0.000 0.467 175 F N 1.365 121.290 119.950 -0.043 0.000 2.782 175 F HA 1.003 5.530 4.527 0.000 0.000 0.366 175 F C -0.417 175.347 175.800 -0.060 0.000 1.171 175 F CA -1.101 56.867 58.000 -0.055 0.000 1.064 175 F CB 0.785 39.746 39.000 -0.066 0.000 1.449 175 F HN 0.278 nan 8.300 nan 0.000 0.520 176 E N 0.925 121.210 120.200 0.142 0.000 2.302 176 E HA 0.474 4.825 4.350 0.000 0.000 0.263 176 E C -2.949 173.703 176.600 0.086 0.000 0.897 176 E CA -2.573 53.815 56.400 -0.020 0.000 0.809 176 E CB 1.746 31.421 29.700 -0.043 0.000 1.270 176 E HN 0.247 nan 8.360 nan 0.000 0.410 177 P HA 0.127 nan 4.420 nan 0.000 0.266 177 P C -0.826 176.442 177.300 -0.053 0.000 1.215 177 P CA 0.139 63.284 63.100 0.075 0.000 0.763 177 P CB 1.127 32.903 31.700 0.126 0.000 0.806 178 S N 1.689 117.224 115.700 -0.274 0.000 2.751 178 S HA 0.557 5.027 4.470 0.000 0.000 0.310 178 S C -0.749 173.526 174.600 -0.541 0.000 1.128 178 S CA -0.668 57.284 58.200 -0.414 0.000 0.931 178 S CB 1.663 64.494 63.200 -0.614 0.000 1.177 178 S HN 0.447 nan 8.310 nan 0.000 0.530 179 E N 0.695 120.598 120.200 -0.495 0.000 2.340 179 E HA 0.555 4.905 4.350 0.000 0.000 0.273 179 E C -1.884 174.551 176.600 -0.273 0.000 0.891 179 E CA -0.729 55.231 56.400 -0.733 0.000 0.757 179 E CB 1.223 30.280 29.700 -1.071 0.000 1.231 179 E HN 0.610 nan 8.360 nan 0.000 0.439 180 K N 2.068 122.308 120.400 -0.266 0.000 2.542 180 K HA 0.578 4.898 4.320 0.000 0.000 0.259 180 K C -3.070 173.344 176.600 -0.309 0.000 0.932 180 K CA -1.944 54.214 56.287 -0.214 0.000 0.820 180 K CB 2.231 34.646 32.500 -0.142 0.000 1.345 180 K HN 0.126 nan 8.250 nan 0.000 0.432 181 P HA 0.360 nan 4.420 nan 0.000 0.290 181 P C -0.716 176.157 177.300 -0.711 0.000 1.275 181 P CA -0.757 61.997 63.100 -0.577 0.000 0.841 181 P CB 0.685 31.908 31.700 -0.795 0.000 1.042 182 I N 3.152 123.392 120.570 -0.550 0.000 2.460 182 I HA 0.259 4.429 4.170 0.000 0.000 0.277 182 I C -0.244 175.792 176.117 -0.135 0.000 1.057 182 I CA -0.846 60.264 61.300 -0.316 0.000 1.179 182 I CB -0.774 37.131 38.000 -0.159 0.000 1.329 182 I HN 0.205 nan 8.210 nan 0.000 0.478 183 F N 5.712 125.753 119.950 0.151 0.000 2.543 183 F HA 0.126 4.653 4.527 0.000 0.000 0.375 183 F C 1.650 177.638 175.800 0.314 0.000 1.075 183 F CA -0.164 57.955 58.000 0.199 0.000 1.225 183 F CB 0.071 39.180 39.000 0.182 0.000 1.099 183 F HN 0.498 nan 8.300 nan 0.000 0.561 184 N N 2.713 121.598 118.700 0.308 0.000 2.290 184 N HA 0.120 4.860 4.740 0.000 0.000 0.269 184 N C 1.305 176.750 175.510 -0.107 0.000 1.295 184 N CA 0.128 53.117 53.050 -0.102 0.000 0.932 184 N CB 0.151 38.512 38.487 -0.210 0.000 1.128 184 N HN 0.600 nan 8.380 nan 0.000 0.532 185 A N 0.316 122.918 122.820 -0.363 0.000 1.906 185 A HA -0.256 4.064 4.320 0.000 0.000 0.222 185 A C 1.919 179.506 177.584 0.006 0.000 1.282 185 A CA 2.301 54.250 52.037 -0.147 0.000 0.675 185 A CB -0.710 18.193 19.000 -0.161 0.000 0.838 185 A HN 0.793 nan 8.150 nan 0.000 0.469 186 K N -1.239 119.168 120.400 0.012 0.000 2.373 186 K HA 0.103 4.423 4.320 0.000 0.000 0.202 186 K C 0.301 176.938 176.600 0.061 0.000 1.025 186 K CA 0.454 56.763 56.287 0.038 0.000 1.115 186 K CB 0.327 32.836 32.500 0.016 0.000 0.858 186 K HN 0.479 nan 8.250 nan 0.000 0.525 187 T N 1.360 115.975 114.554 0.102 0.000 3.584 187 T HA 0.141 4.491 4.350 0.000 0.000 0.252 187 T C 0.460 175.180 174.700 0.033 0.000 1.103 187 T CA 0.602 62.760 62.100 0.097 0.000 0.977 187 T CB -0.492 68.502 68.868 0.210 0.000 1.044 187 T HN 0.071 nan 8.240 nan 0.000 0.589 201 T N 0.237 114.780 114.554 -0.017 0.000 2.434 201 T HA 0.437 4.787 4.350 0.000 0.000 0.533 201 T C 0.412 175.107 174.700 -0.008 0.000 0.845 201 T CA 1.462 63.553 62.100 -0.014 0.000 2.823 201 T CB -1.958 66.904 68.868 -0.010 0.000 1.804 201 T HN 1.434 nan 8.240 nan 0.000 0.572 202 D N 1.734 122.129 120.400 -0.009 0.000 2.178 202 D HA 0.529 5.169 4.640 0.000 0.000 0.217 202 D C 1.092 177.390 176.300 -0.003 0.000 0.992 202 D CA 1.210 55.207 54.000 -0.006 0.000 0.895 202 D CB 0.237 41.033 40.800 -0.007 0.000 1.031 202 D HN 1.867 nan 8.370 nan 0.000 0.453 203 A N -1.074 121.745 122.820 -0.003 0.000 2.686 203 A HA 0.597 4.918 4.320 0.000 0.000 0.299 203 A C -0.615 176.970 177.584 0.001 0.000 1.151 203 A CA -0.616 51.422 52.037 0.001 0.000 0.851 203 A CB 0.199 19.201 19.000 0.002 0.000 1.448 203 A HN 0.141 nan 8.150 nan 0.000 0.404 204 N N 0.104 118.805 118.700 0.003 0.000 2.149 204 N HA -0.024 4.716 4.740 0.000 0.000 0.311 204 N C 0.330 175.847 175.510 0.011 0.000 1.063 204 N CA 1.096 54.149 53.050 0.004 0.000 0.690 204 N CB 0.724 39.207 38.487 -0.007 0.000 1.958 204 N HN 0.402 nan 8.380 nan 0.000 0.766 205 V N 1.190 121.110 119.914 0.009 0.000 3.342 205 V HA 0.298 4.418 4.120 0.000 0.000 0.322 205 V C -1.479 174.644 176.094 0.048 0.000 1.370 205 V CA -0.262 62.048 62.300 0.015 0.000 1.170 205 V CB 0.147 31.960 31.823 -0.018 0.000 1.101 205 V HN 0.093 nan 8.190 nan 0.000 0.442 206 P HA 0.023 nan 4.420 nan 0.000 0.215 206 P C 2.024 179.390 177.300 0.111 0.000 1.160 206 P CA 1.719 64.858 63.100 0.064 0.000 0.869 206 P CB 0.146 31.866 31.700 0.033 0.000 0.782 207 R N 0.394 120.962 120.500 0.114 0.000 2.093 207 R HA -0.045 4.295 4.340 0.000 0.000 0.224 207 R C 1.804 178.243 176.300 0.232 0.000 1.101 207 R CA 1.823 58.035 56.100 0.186 0.000 0.979 207 R CB -2.076 28.305 30.300 0.135 0.000 0.877 207 R HN 0.194 nan 8.270 nan 0.000 0.441 208 D N 0.329 120.818 120.400 0.148 0.000 2.149 208 D HA -0.078 4.562 4.640 0.000 0.000 0.201 208 D C 1.824 178.214 176.300 0.151 0.000 0.972 208 D CA 1.144 55.216 54.000 0.119 0.000 0.835 208 D CB -0.130 40.697 40.800 0.047 0.000 0.966 208 D HN 0.289 nan 8.370 nan 0.000 0.476 209 L N -0.315 121.004 121.223 0.161 0.000 2.156 209 L HA 0.013 4.354 4.340 0.000 0.000 0.208 209 L C 1.876 178.939 176.870 0.321 0.000 1.095 209 L CA 1.165 56.127 54.840 0.204 0.000 0.770 209 L CB -0.450 41.684 42.059 0.125 0.000 0.914 209 L HN -0.040 nan 8.230 nan 0.000 0.439 210 F N 1.054 121.108 119.950 0.172 0.000 2.128 210 F HA -0.038 4.489 4.527 0.000 0.000 0.295 210 F C 2.426 178.311 175.800 0.141 0.000 1.100 210 F CA 2.005 60.105 58.000 0.168 0.000 1.260 210 F CB -0.812 38.271 39.000 0.138 0.000 1.009 210 F HN 0.166 nan 8.300 nan 0.000 0.476 211 E N -0.523 119.696 120.200 0.032 0.000 2.338 211 E HA -0.212 4.138 4.350 0.000 0.000 0.197 211 E C 1.708 178.299 176.600 -0.016 0.000 1.007 211 E CA 1.337 57.686 56.400 -0.085 0.000 0.849 211 E CB -1.608 28.146 29.700 0.090 0.000 0.774 211 E HN 0.780 nan 8.360 nan 0.000 0.506 212 Y N 0.854 121.129 120.300 -0.042 0.000 2.389 212 Y HA -0.003 4.547 4.550 0.000 0.000 0.292 212 Y C 2.728 178.632 175.900 0.006 0.000 1.117 212 Y CA 1.999 60.112 58.100 0.021 0.000 1.195 212 Y CB 0.264 38.767 38.460 0.073 0.000 1.076 212 Y HN 0.238 nan 8.280 nan 0.000 0.548 213 T N -0.574 113.940 114.554 -0.067 0.000 2.951 213 T HA -0.138 4.212 4.350 0.000 0.000 0.268 213 T C 1.978 176.526 174.700 -0.254 0.000 1.073 213 T CA 1.165 63.176 62.100 -0.149 0.000 1.134 213 T CB -0.690 68.227 68.868 0.082 0.000 0.884 213 T HN 0.403 nan 8.240 nan 0.000 0.479 214 L N 0.822 121.841 121.223 -0.341 0.000 1.994 214 L HA -0.066 4.274 4.340 0.000 0.000 0.208 214 L C 3.112 179.786 176.870 -0.326 0.000 1.071 214 L CA 1.970 56.576 54.840 -0.390 0.000 0.745 214 L CB -0.931 40.814 42.059 -0.523 0.000 0.892 214 L HN 0.421 nan 8.230 nan 0.000 0.431 215 A N -0.407 122.213 122.820 -0.333 0.000 1.877 215 A HA -0.284 4.036 4.320 0.000 0.000 0.216 215 A C 2.007 179.303 177.584 -0.480 0.000 1.186 215 A CA 2.106 53.892 52.037 -0.419 0.000 0.620 215 A CB -0.953 17.763 19.000 -0.473 0.000 0.822 215 A HN 0.604 nan 8.150 nan 0.000 0.443 216 N N -1.181 117.259 118.700 -0.434 0.000 2.025 216 N HA -0.196 4.544 4.740 0.000 0.000 0.194 216 N C 2.038 177.400 175.510 -0.247 0.000 1.044 216 N CA 1.305 54.167 53.050 -0.314 0.000 0.851 216 N CB -0.125 38.112 38.487 -0.417 0.000 1.036 216 N HN 0.417 nan 8.380 nan 0.000 0.422 217 Q N 0.211 119.860 119.800 -0.252 0.000 2.170 217 Q HA -0.132 4.208 4.340 0.000 0.000 0.203 217 Q C 2.034 177.870 176.000 -0.274 0.000 0.976 217 Q CA 0.936 56.594 55.803 -0.242 0.000 0.858 217 Q CB -0.121 28.471 28.738 -0.242 0.000 0.907 217 Q HN 0.577 nan 8.270 nan 0.000 0.433 218 M N -0.114 119.321 119.600 -0.275 0.000 2.202 218 M HA -0.192 4.288 4.480 0.000 0.000 0.262 218 M C 2.142 178.299 176.300 -0.238 0.000 1.063 218 M CA 0.937 56.081 55.300 -0.259 0.000 1.097 218 M CB -0.271 32.182 32.600 -0.244 0.000 1.382 218 M HN 0.183 nan 8.290 nan 0.000 0.413 219 L N 0.004 121.087 121.223 -0.232 0.000 2.027 219 L HA -0.132 4.209 4.340 0.000 0.000 0.206 219 L C 2.251 179.036 176.870 -0.142 0.000 1.074 219 L CA 1.804 56.542 54.840 -0.170 0.000 0.745 219 L CB -0.738 41.243 42.059 -0.130 0.000 0.898 219 L HN 0.196 nan 8.230 nan 0.000 0.433 220 T N 0.013 114.469 114.554 -0.163 0.000 2.699 220 T HA -0.256 4.094 4.350 0.000 0.000 0.268 220 T C 1.896 176.445 174.700 -0.251 0.000 1.036 220 T CA 1.508 63.509 62.100 -0.165 0.000 1.147 220 T CB -0.678 68.082 68.868 -0.181 0.000 0.862 220 T HN 0.538 nan 8.240 nan 0.000 0.446 221 A N 1.294 123.868 122.820 -0.410 0.000 1.858 221 A HA -0.037 4.283 4.320 0.000 0.000 0.216 221 A C 2.389 179.858 177.584 -0.192 0.000 1.190 221 A CA 1.659 53.333 52.037 -0.605 0.000 0.617 221 A CB -0.733 17.911 19.000 -0.592 0.000 0.827 221 A HN 0.448 nan 8.150 nan 0.000 0.443 222 M N -0.709 118.814 119.600 -0.128 0.000 2.159 222 M HA -0.141 4.339 4.480 0.000 0.000 0.263 222 M C 2.468 178.790 176.300 0.036 0.000 1.063 222 M CA 1.294 56.573 55.300 -0.036 0.000 1.110 222 M CB -0.325 32.228 32.600 -0.077 0.000 1.374 222 M HN 0.518 nan 8.290 nan 0.000 0.411 223 A N -0.220 122.608 122.820 0.013 0.000 1.930 223 A HA -0.189 4.131 4.320 0.000 0.000 0.217 223 A C 1.949 179.619 177.584 0.144 0.000 1.175 223 A CA 1.419 53.506 52.037 0.082 0.000 0.627 223 A CB -0.500 18.522 19.000 0.036 0.000 0.815 223 A HN 0.534 nan 8.150 nan 0.000 0.443 224 Q N -1.005 118.863 119.800 0.113 0.000 2.008 224 Q HA -0.024 4.316 4.340 0.000 0.000 0.196 224 Q C 2.275 178.352 176.000 0.127 0.000 0.973 224 Q CA 1.020 56.910 55.803 0.146 0.000 0.826 224 Q CB -0.468 28.422 28.738 0.255 0.000 0.894 224 Q HN 0.640 nan 8.270 nan 0.000 0.439 225 G N 0.121 109.034 108.800 0.187 0.000 2.462 225 G HA2 -0.299 3.661 3.960 0.000 0.000 0.220 225 G HA3 -0.299 3.661 3.960 0.000 0.000 0.220 225 G C 1.184 176.099 174.900 0.025 0.000 1.121 225 G CA 1.032 46.188 45.100 0.093 0.000 0.758 225 G HN 0.443 nan 8.290 nan 0.000 0.559 226 Y N 1.288 121.566 120.300 -0.037 0.000 2.269 226 Y HA 0.374 4.924 4.550 0.000 0.000 0.294 226 Y C 2.681 178.547 175.900 -0.057 0.000 1.120 226 Y CA 0.951 59.021 58.100 -0.050 0.000 1.159 226 Y CB -0.256 38.186 38.460 -0.031 0.000 1.024 226 Y HN 0.170 nan 8.280 nan 0.000 0.532 227 A N 0.890 123.558 122.820 -0.253 0.000 2.014 227 A HA 0.049 4.369 4.320 0.000 0.000 0.218 227 A C 2.315 179.742 177.584 -0.261 0.000 1.163 227 A CA 1.340 53.178 52.037 -0.330 0.000 0.652 227 A CB -1.258 17.703 19.000 -0.065 0.000 0.808 227 A HN 0.629 nan 8.150 nan 0.000 0.449 228 A N 0.779 123.472 122.820 -0.211 0.000 1.898 228 A HA -0.132 4.189 4.320 0.000 0.000 0.216 228 A C 1.973 179.345 177.584 -0.352 0.000 1.181 228 A CA 1.723 53.607 52.037 -0.255 0.000 0.620 228 A CB -0.504 18.317 19.000 -0.298 0.000 0.819 228 A HN 0.753 nan 8.150 nan 0.000 0.442 229 E N -0.845 119.139 120.200 -0.359 0.000 2.152 229 E HA -0.105 4.245 4.350 0.000 0.000 0.192 229 E C 1.553 177.993 176.600 -0.266 0.000 0.983 229 E CA 1.188 57.389 56.400 -0.332 0.000 0.818 229 E CB -0.257 29.283 29.700 -0.266 0.000 0.758 229 E HN 0.383 nan 8.360 nan 0.000 0.467 230 I N 0.698 121.064 120.570 -0.341 0.000 3.059 230 I HA -0.045 4.125 4.170 0.000 0.000 0.270 230 I C 2.104 178.111 176.117 -0.183 0.000 1.238 230 I CA 0.568 61.703 61.300 -0.276 0.000 1.478 230 I CB -0.009 37.751 38.000 -0.400 0.000 1.097 230 I HN 0.200 nan 8.210 nan 0.000 0.455 231 S N -0.027 115.565 115.700 -0.180 0.000 2.395 231 S HA 0.002 4.472 4.470 0.000 0.000 0.225 231 S C 2.241 176.797 174.600 -0.074 0.000 1.027 231 S CA 1.047 59.184 58.200 -0.104 0.000 0.965 231 S CB -0.207 62.943 63.200 -0.084 0.000 0.812 231 S HN 0.498 nan 8.310 nan 0.000 0.482 232 A N 1.259 124.014 122.820 -0.109 0.000 1.970 232 A HA 0.124 4.444 4.320 0.000 0.000 0.216 232 A C 2.127 179.687 177.584 -0.041 0.000 1.170 232 A CA 1.099 53.098 52.037 -0.063 0.000 0.645 232 A CB -0.498 18.420 19.000 -0.138 0.000 0.816 232 A HN 0.568 nan 8.150 nan 0.000 0.447 233 R N -0.453 120.010 120.500 -0.062 0.000 2.073 233 R HA -0.038 4.302 4.340 0.000 0.000 0.229 233 R C 2.413 178.699 176.300 -0.024 0.000 1.120 233 R CA 1.149 57.229 56.100 -0.033 0.000 0.967 233 R CB -0.279 29.999 30.300 -0.036 0.000 0.862 233 R HN 0.465 nan 8.270 nan 0.000 0.436 234 R N 0.623 121.102 120.500 -0.035 0.000 2.105 234 R HA -0.173 4.167 4.340 0.000 0.000 0.239 234 R C 1.921 178.214 176.300 -0.010 0.000 1.135 234 R CA 1.808 57.894 56.100 -0.023 0.000 0.967 234 R CB -0.451 29.831 30.300 -0.031 0.000 0.861 234 R HN 0.351 nan 8.270 nan 0.000 0.442 235 N N 0.340 119.036 118.700 -0.006 0.000 2.135 235 N HA -0.112 4.628 4.740 0.000 0.000 0.186 235 N C 1.567 177.083 175.510 0.011 0.000 1.027 235 N CA 1.397 54.451 53.050 0.007 0.000 0.849 235 N CB -0.053 38.446 38.487 0.020 0.000 1.002 235 N HN 0.263 nan 8.380 nan 0.000 0.425 236 A N 0.900 123.728 122.820 0.013 0.000 2.015 236 A HA -0.028 4.293 4.320 0.000 0.000 0.219 236 A C 2.097 179.688 177.584 0.012 0.000 1.163 236 A CA 0.939 52.986 52.037 0.017 0.000 0.646 236 A CB -0.264 18.749 19.000 0.022 0.000 0.806 236 A HN 0.300 nan 8.150 nan 0.000 0.448 237 M N -0.821 118.783 119.600 0.006 0.000 2.506 237 M HA 0.001 4.481 4.480 0.000 0.000 0.260 237 M C 1.314 177.616 176.300 0.004 0.000 1.104 237 M CA 1.048 56.350 55.300 0.004 0.000 1.112 237 M CB -1.109 31.491 32.600 0.000 0.000 1.401 237 M HN 0.445 nan 8.290 nan 0.000 0.473 238 D N 0.688 121.091 120.400 0.004 0.000 2.194 238 D HA -0.093 4.547 4.640 0.000 0.000 0.204 238 D C 1.659 177.964 176.300 0.007 0.000 0.964 238 D CA 0.854 54.857 54.000 0.005 0.000 0.846 238 D CB 0.226 41.029 40.800 0.004 0.000 0.962 238 D HN 0.170 nan 8.370 nan 0.000 0.490 239 N N 0.332 119.038 118.700 0.009 0.000 2.043 239 N HA -0.157 4.583 4.740 0.000 0.000 0.193 239 N C 1.694 177.210 175.510 0.011 0.000 1.037 239 N CA 1.526 54.583 53.050 0.011 0.000 0.851 239 N CB -0.535 37.960 38.487 0.014 0.000 1.027 239 N HN 0.241 nan 8.380 nan 0.000 0.422 240 A N 1.015 123.841 122.820 0.010 0.000 1.855 240 A HA -0.113 4.207 4.320 0.000 0.000 0.215 240 A C 2.375 179.963 177.584 0.007 0.000 1.191 240 A CA 2.157 54.199 52.037 0.009 0.000 0.613 240 A CB -1.029 17.975 19.000 0.007 0.000 0.829 240 A HN 0.456 nan 8.150 nan 0.000 0.442 241 S N -1.005 114.698 115.700 0.005 0.000 2.465 241 S HA -0.122 4.348 4.470 0.000 0.000 0.241 241 S C 1.820 176.423 174.600 0.005 0.000 1.000 241 S CA 1.564 59.766 58.200 0.003 0.000 0.964 241 S CB -0.121 63.080 63.200 0.001 0.000 0.763 241 S HN 0.451 nan 8.310 nan 0.000 0.512 242 K N 1.057 121.462 120.400 0.008 0.000 2.214 242 K HA 0.204 4.524 4.320 0.000 0.000 0.201 242 K C 1.410 178.018 176.600 0.013 0.000 1.049 242 K CA 0.447 56.739 56.287 0.009 0.000 0.978 242 K CB -0.339 32.166 32.500 0.008 0.000 0.842 242 K HN 0.297 nan 8.250 nan 0.000 0.474 243 N N 1.313 120.021 118.700 0.014 0.000 2.244 243 N HA -0.077 4.663 4.740 0.000 0.000 0.183 243 N C 1.542 177.067 175.510 0.025 0.000 1.016 243 N CA 1.036 54.098 53.050 0.020 0.000 0.866 243 N CB -0.044 38.455 38.487 0.019 0.000 0.980 243 N HN 0.176 nan 8.380 nan 0.000 0.430 244 A N 0.398 123.229 122.820 0.019 0.000 1.929 244 A HA 0.092 4.412 4.320 0.000 0.000 0.216 244 A C 2.333 179.931 177.584 0.023 0.000 1.176 244 A CA 1.582 53.630 52.037 0.019 0.000 0.628 244 A CB -1.011 17.991 19.000 0.005 0.000 0.816 244 A HN 0.315 nan 8.150 nan 0.000 0.444 245 G N 0.224 109.035 108.800 0.018 0.000 2.446 245 G HA2 -0.282 3.678 3.960 0.000 0.000 0.217 245 G HA3 -0.282 3.678 3.960 0.000 0.000 0.217 245 G C 1.113 176.031 174.900 0.030 0.000 1.168 245 G CA 1.283 46.394 45.100 0.019 0.000 0.771 245 G HN 0.457 nan 8.290 nan 0.000 0.551 246 D N -0.088 120.331 120.400 0.031 0.000 2.144 246 D HA -0.071 4.569 4.640 0.000 0.000 0.199 246 D C 2.286 178.619 176.300 0.056 0.000 0.984 246 D CA 0.706 54.727 54.000 0.035 0.000 0.834 246 D CB -0.264 40.553 40.800 0.027 0.000 0.955 246 D HN 0.329 nan 8.370 nan 0.000 0.465 247 M N -0.103 119.543 119.600 0.076 0.000 2.419 247 M HA 0.010 4.490 4.480 0.000 0.000 0.264 247 M C 1.862 178.279 176.300 0.195 0.000 1.082 247 M CA 0.522 55.909 55.300 0.144 0.000 1.119 247 M CB 0.217 32.909 32.600 0.153 0.000 1.398 247 M HN -0.075 nan 8.290 nan 0.000 0.453 248 I N 0.457 121.091 120.570 0.106 0.000 2.226 248 I HA -0.340 3.830 4.170 0.000 0.000 0.245 248 I C 1.902 178.083 176.117 0.105 0.000 1.100 248 I CA 1.015 62.366 61.300 0.085 0.000 1.374 248 I CB -0.407 37.611 38.000 0.030 0.000 1.057 248 I HN 0.371 nan 8.210 nan 0.000 0.413 249 N N 0.751 119.498 118.700 0.079 0.000 2.109 249 N HA -0.107 4.633 4.740 0.000 0.000 0.188 249 N C 1.861 177.412 175.510 0.068 0.000 1.034 249 N CA 1.041 54.130 53.050 0.064 0.000 0.846 249 N CB -0.389 38.122 38.487 0.040 0.000 1.010 249 N HN 0.259 nan 8.380 nan 0.000 0.425 250 R N 0.010 120.542 120.500 0.053 0.000 2.159 250 R HA -0.211 4.129 4.340 0.000 0.000 0.252 250 R C 2.007 178.282 176.300 -0.043 0.000 1.144 250 R CA 1.741 57.834 56.100 -0.011 0.000 0.961 250 R CB -0.484 29.792 30.300 -0.041 0.000 0.877 250 R HN 0.365 nan 8.270 nan 0.000 0.444 251 Y N -0.184 120.132 120.300 0.028 0.000 2.243 251 Y HA -0.056 4.494 4.550 0.000 0.000 0.293 251 Y C 2.721 178.664 175.900 0.071 0.000 1.124 251 Y CA 1.167 59.293 58.100 0.043 0.000 1.159 251 Y CB -0.022 38.454 38.460 0.027 0.000 1.008 251 Y HN -0.009 nan 8.280 nan 0.000 0.527 252 S N 0.249 116.071 115.700 0.202 0.000 2.400 252 S HA -0.188 4.283 4.470 0.000 0.000 0.232 252 S C 1.964 176.661 174.600 0.161 0.000 1.025 252 S CA 1.412 59.705 58.200 0.155 0.000 0.993 252 S CB -0.534 62.717 63.200 0.085 0.000 0.808 252 S HN 0.321 nan 8.310 nan 0.000 0.478 253 I N 1.029 121.661 120.570 0.103 0.000 2.058 253 I HA -0.226 3.944 4.170 0.000 0.000 0.235 253 I C 2.302 178.465 176.117 0.077 0.000 1.053 253 I CA 1.101 62.442 61.300 0.067 0.000 1.313 253 I CB -0.549 37.464 38.000 0.023 0.000 1.039 253 I HN 0.244 nan 8.210 nan 0.000 0.396 254 L N 0.025 121.280 121.223 0.054 0.000 2.137 254 L HA -0.302 4.039 4.340 0.000 0.000 0.213 254 L C 2.439 179.371 176.870 0.104 0.000 1.085 254 L CA 1.938 56.801 54.840 0.039 0.000 0.760 254 L CB -0.841 41.198 42.059 -0.033 0.000 0.893 254 L HN 0.309 nan 8.230 nan 0.000 0.434 255 Y N 0.123 120.460 120.300 0.061 0.000 2.133 255 Y HA -0.208 4.342 4.550 0.000 0.000 0.287 255 Y C 2.438 178.359 175.900 0.035 0.000 1.134 255 Y CA 2.035 60.172 58.100 0.062 0.000 1.133 255 Y CB -0.312 38.193 38.460 0.074 0.000 0.987 255 Y HN 0.310 nan 8.280 nan 0.000 0.502 256 N N 0.661 119.411 118.700 0.082 0.000 2.120 256 N HA -0.204 4.536 4.740 0.000 0.000 0.188 256 N C 2.002 177.463 175.510 -0.082 0.000 1.024 256 N CA 1.521 54.558 53.050 -0.022 0.000 0.852 256 N CB -0.566 37.970 38.487 0.081 0.000 1.003 256 N HN 0.419 nan 8.380 nan 0.000 0.424 257 R N 0.833 121.308 120.500 -0.042 0.000 2.112 257 R HA -0.132 4.208 4.340 0.000 0.000 0.242 257 R C 1.778 178.027 176.300 -0.085 0.000 1.137 257 R CA 2.364 58.435 56.100 -0.048 0.000 0.944 257 R CB -0.495 29.789 30.300 -0.028 0.000 0.857 257 R HN 0.199 nan 8.270 nan 0.000 0.435 258 T N 0.207 114.689 114.554 -0.120 0.000 2.821 258 T HA -0.096 4.254 4.350 0.000 0.000 0.267 258 T C 1.813 176.391 174.700 -0.204 0.000 1.046 258 T CA 1.234 63.250 62.100 -0.140 0.000 1.139 258 T CB -0.335 68.457 68.868 -0.127 0.000 0.871 258 T HN 0.332 nan 8.240 nan 0.000 0.454 259 R N 1.158 121.456 120.500 -0.337 0.000 2.070 259 R HA -0.112 4.228 4.340 0.000 0.000 0.233 259 R C 2.517 178.724 176.300 -0.155 0.000 1.137 259 R CA 1.529 57.439 56.100 -0.316 0.000 0.945 259 R CB -0.194 29.852 30.300 -0.423 0.000 0.845 259 R HN 0.490 nan 8.270 nan 0.000 0.430 260 Q N -0.373 119.357 119.800 -0.117 0.000 2.079 260 Q HA -0.099 4.241 4.340 0.000 0.000 0.200 260 Q C 2.174 178.140 176.000 -0.056 0.000 0.974 260 Q CA 1.496 57.260 55.803 -0.066 0.000 0.840 260 Q CB -0.119 28.591 28.738 -0.046 0.000 0.898 260 Q HN 0.429 nan 8.270 nan 0.000 0.430 261 A N 0.572 123.355 122.820 -0.061 0.000 1.908 261 A HA -0.156 4.164 4.320 0.000 0.000 0.218 261 A C 2.352 179.909 177.584 -0.044 0.000 1.181 261 A CA 1.436 53.445 52.037 -0.047 0.000 0.627 261 A CB -0.776 18.197 19.000 -0.045 0.000 0.818 261 A HN 0.217 nan 8.150 nan 0.000 0.445 262 V N 0.151 120.030 119.914 -0.057 0.000 2.407 262 V HA -0.273 3.847 4.120 0.000 0.000 0.248 262 V C 2.387 178.459 176.094 -0.036 0.000 1.055 262 V CA 2.031 64.303 62.300 -0.047 0.000 1.049 262 V CB -0.663 31.124 31.823 -0.059 0.000 0.662 262 V HN 0.576 nan 8.190 nan 0.000 0.455 263 I N -0.160 120.387 120.570 -0.039 0.000 2.233 263 I HA -0.189 3.981 4.170 0.000 0.000 0.243 263 I C 2.535 178.640 176.117 -0.021 0.000 1.093 263 I CA 1.800 63.084 61.300 -0.027 0.000 1.380 263 I CB -0.705 37.279 38.000 -0.027 0.000 1.067 263 I HN 0.305 nan 8.210 nan 0.000 0.413 264 T N 0.690 115.230 114.554 -0.023 0.000 2.708 264 T HA -0.124 4.226 4.350 0.000 0.000 0.266 264 T C 1.739 176.429 174.700 -0.016 0.000 1.037 264 T CA 1.354 63.443 62.100 -0.018 0.000 1.146 264 T CB -0.366 68.492 68.868 -0.018 0.000 0.865 264 T HN 0.258 nan 8.240 nan 0.000 0.435 265 N N 1.088 119.778 118.700 -0.018 0.000 2.104 265 N HA -0.108 4.632 4.740 0.000 0.000 0.190 265 N C 1.864 177.366 175.510 -0.012 0.000 1.024 265 N CA 1.062 54.102 53.050 -0.015 0.000 0.853 265 N CB -0.344 38.133 38.487 -0.017 0.000 1.008 265 N HN 0.581 nan 8.380 nan 0.000 0.424 266 E N -0.071 120.121 120.200 -0.013 0.000 2.204 266 E HA -0.115 4.235 4.350 0.000 0.000 0.194 266 E C 1.726 178.321 176.600 -0.008 0.000 0.989 266 E CA 0.360 56.753 56.400 -0.010 0.000 0.824 266 E CB 0.075 29.769 29.700 -0.011 0.000 0.756 266 E HN 0.079 nan 8.360 nan 0.000 0.477 267 L N 0.006 121.224 121.223 -0.009 0.000 2.049 267 L HA -0.098 4.242 4.340 0.000 0.000 0.203 267 L C 2.255 179.121 176.870 -0.007 0.000 1.074 267 L CA 1.155 55.991 54.840 -0.008 0.000 0.749 267 L CB -0.541 41.513 42.059 -0.008 0.000 0.907 267 L HN 0.003 nan 8.230 nan 0.000 0.439 268 V N -0.000 119.909 119.914 -0.008 0.000 2.332 268 V HA -0.319 3.801 4.120 0.000 0.000 0.248 268 V C 2.205 178.295 176.094 -0.006 0.000 1.055 268 V CA 1.975 64.270 62.300 -0.007 0.000 1.038 268 V CB -0.763 31.056 31.823 -0.008 0.000 0.651 268 V HN 0.441 nan 8.190 nan 0.000 0.450 269 D N -0.412 119.984 120.400 -0.006 0.000 2.182 269 D HA -0.127 4.513 4.640 0.000 0.000 0.201 269 D C 2.245 178.543 176.300 -0.004 0.000 0.986 269 D CA 1.706 55.703 54.000 -0.005 0.000 0.847 269 D CB -0.193 40.603 40.800 -0.005 0.000 0.942 269 D HN 0.431 nan 8.370 nan 0.000 0.467 270 T N 0.507 115.059 114.554 -0.004 0.000 2.770 270 T HA 0.024 4.374 4.350 0.000 0.000 0.258 270 T C 2.239 176.937 174.700 -0.003 0.000 1.039 270 T CA 0.300 62.398 62.100 -0.004 0.000 1.143 270 T CB -0.095 68.771 68.868 -0.004 0.000 0.866 270 T HN 0.098 nan 8.240 nan 0.000 0.428 271 I N 1.546 122.114 120.570 -0.004 0.000 2.118 271 I HA -0.257 3.913 4.170 0.000 0.000 0.241 271 I C 2.708 178.823 176.117 -0.003 0.000 1.070 271 I CA 1.368 62.666 61.300 -0.003 0.000 1.327 271 I CB -0.973 37.025 38.000 -0.004 0.000 1.034 271 I HN 0.275 nan 8.210 nan 0.000 0.405 272 T N 0.549 115.101 114.554 -0.003 0.000 2.622 272 T HA -0.168 4.183 4.350 0.000 0.000 0.266 272 T C 1.972 176.670 174.700 -0.003 0.000 1.047 272 T CA 1.654 63.752 62.100 -0.003 0.000 1.159 272 T CB -1.047 67.819 68.868 -0.003 0.000 0.863 272 T HN 0.603 nan 8.240 nan 0.000 0.422 273 G N 0.963 109.762 108.800 -0.003 0.000 2.462 273 G HA2 -0.035 3.925 3.960 0.000 0.000 0.220 273 G HA3 -0.035 3.925 3.960 0.000 0.000 0.220 273 G C 1.658 176.557 174.900 -0.002 0.000 1.121 273 G CA 1.051 46.149 45.100 -0.002 0.000 0.758 273 G HN 0.618 nan 8.290 nan 0.000 0.559 274 A N 0.921 123.740 122.820 -0.002 0.000 1.826 274 A HA 0.105 4.425 4.320 0.000 0.000 0.214 274 A C 2.598 180.181 177.584 -0.002 0.000 1.212 274 A CA 1.934 53.970 52.037 -0.002 0.000 0.605 274 A CB -0.944 18.055 19.000 -0.002 0.000 0.861 274 A HN 0.282 nan 8.150 nan 0.000 0.447 275 S N 0.732 116.431 115.700 -0.002 0.000 2.453 275 S HA -0.158 4.312 4.470 0.000 0.000 0.250 275 S C 1.270 175.869 174.600 -0.002 0.000 1.044 275 S CA 1.107 59.306 58.200 -0.002 0.000 1.010 275 S CB -0.606 62.593 63.200 -0.002 0.000 0.793 275 S HN 0.639 nan 8.310 nan 0.000 0.493 276 S N 0.000 115.699 115.700 -0.002 0.000 2.498 276 S HA 0.000 4.470 4.470 0.000 0.000 0.327 276 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 276 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 276 S HN 0.000 nan 8.310 nan 0.000 0.517