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 3h1i_1_N DATA FIRST_RESID 3 DATA SEQUENCE TYAQTLQNIP ETNVTTLDNG LRVASEESSQ PTCTVGVWIG AGSRYENEKN DATA SEQUENCE NGAGYFVEHL AFKGTKKRPC AAFEKEVESM GAHFNGYTSR EQTAFYIKAL DATA SEQUENCE SKDMPKVVEL LADVVQNCAL EESQIEKERG VILQELKEMD NDMTNVTFDY DATA SEQUENCE LHATAFQGTA LARTVEGTTE NIKHLTRADL ASYIDTHFKA PRMVLAAAGG DATA SEQUENCE ISHKELVDAA RQHFSGVSFT YKEDAVPILP RCRFTGSEIR ARDDALPVAH DATA SEQUENCE VALAVEGPGW ADPDNVVLHV ANAIIGRYDR TFGGGKHLSS RLAALAVEHK DATA SEQUENCE LCHSFQTFNT SYSDTGLFGF HFVADPLSID DMMFCAQGEW MRLCTSTTES DATA SEQUENCE EVKRAKNHLR SAMVAQLDGT TPVCETIGSH LLNYGRRISL EEWDSRISAV DATA SEQUENCE DARMVRDVCS KYIYDKCPAL AAVGPIEQLL DYNRIRSGMY WI 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.765 174.700 0.109 0.000 1.109 3 T CA 0.000 62.146 62.100 0.076 0.000 1.349 3 T CB 0.000 68.908 68.868 0.067 0.000 0.612 4 Y N 2.991 123.296 120.300 0.008 0.000 1.885 4 Y HA -0.128 4.422 4.550 0.000 0.000 0.233 4 Y C 2.753 178.659 175.900 0.011 0.000 1.104 4 Y CA 3.736 61.842 58.100 0.010 0.000 1.045 4 Y CB -1.235 37.232 38.460 0.012 0.000 0.906 4 Y HN 1.105 nan 8.280 nan 0.000 0.508 5 A N 0.273 122.987 122.820 -0.178 0.000 1.887 5 A HA -0.477 3.843 4.320 -0.000 0.000 0.225 5 A C 2.067 179.518 177.584 -0.222 0.000 1.464 5 A CA 3.381 55.246 52.037 -0.287 0.000 0.717 5 A CB -1.550 17.415 19.000 -0.059 0.000 0.848 5 A HN 0.808 nan 8.150 nan 0.000 0.477 6 Q N -1.361 118.379 119.800 -0.099 0.000 2.082 6 Q HA -0.238 4.102 4.340 -0.000 0.000 0.211 6 Q C 2.283 178.232 176.000 -0.084 0.000 1.002 6 Q CA 2.663 58.424 55.803 -0.070 0.000 0.868 6 Q CB -0.863 27.857 28.738 -0.029 0.000 0.931 6 Q HN 0.969 nan 8.270 nan 0.000 0.414 7 T N -0.654 113.852 114.554 -0.080 0.000 2.869 7 T HA -0.145 4.205 4.350 -0.000 0.000 0.270 7 T C 1.734 176.374 174.700 -0.101 0.000 1.082 7 T CA 0.973 63.034 62.100 -0.065 0.000 1.123 7 T CB -0.278 68.575 68.868 -0.026 0.000 0.856 7 T HN 0.172 nan 8.240 nan 0.000 0.499 8 L N 1.094 122.210 121.223 -0.177 0.000 2.044 8 L HA -0.078 4.262 4.340 -0.000 0.000 0.205 8 L C 3.219 180.023 176.870 -0.109 0.000 1.075 8 L CA 1.749 56.484 54.840 -0.174 0.000 0.747 8 L CB -0.604 41.293 42.059 -0.271 0.000 0.903 8 L HN 0.488 nan 8.230 nan 0.000 0.435 9 Q N -0.787 118.953 119.800 -0.100 0.000 2.369 9 Q HA -0.129 4.211 4.340 -0.000 0.000 0.206 9 Q C 1.368 177.333 176.000 -0.057 0.000 0.963 9 Q CA 1.216 56.976 55.803 -0.072 0.000 0.894 9 Q CB -0.353 28.347 28.738 -0.063 0.000 0.965 9 Q HN 0.420 nan 8.270 nan 0.000 0.475 10 N N 1.194 119.861 118.700 -0.055 0.000 2.300 10 N HA 0.104 4.844 4.740 -0.000 0.000 0.179 10 N C 0.130 175.616 175.510 -0.041 0.000 1.016 10 N CA 0.251 53.276 53.050 -0.041 0.000 0.876 10 N CB 0.079 38.545 38.487 -0.034 0.000 0.979 10 N HN 0.216 nan 8.380 nan 0.000 0.432 11 I N 3.711 124.252 120.570 -0.047 0.000 2.978 11 I HA -0.061 4.109 4.170 -0.000 0.000 0.293 11 I C -1.798 174.290 176.117 -0.048 0.000 1.218 11 I CA -0.921 60.352 61.300 -0.045 0.000 1.393 11 I CB -0.177 37.794 38.000 -0.049 0.000 1.394 11 I HN 0.044 nan 8.210 nan 0.000 0.541 12 P HA -0.111 nan 4.420 nan 0.000 0.256 12 P C 0.096 177.360 177.300 -0.061 0.000 1.173 12 P CA 0.302 63.373 63.100 -0.047 0.000 0.768 12 P CB 0.320 31.997 31.700 -0.039 0.000 0.758 13 E N 2.798 122.959 120.200 -0.066 0.000 2.565 13 E HA -0.042 4.308 4.350 -0.000 0.000 0.268 13 E C -0.446 176.095 176.600 -0.099 0.000 1.000 13 E CA 0.431 56.783 56.400 -0.080 0.000 0.964 13 E CB 0.310 29.964 29.700 -0.078 0.000 0.955 13 E HN 0.347 nan 8.360 nan 0.000 0.459 14 T N 5.340 119.829 114.554 -0.108 0.000 2.727 14 T HA 0.178 4.528 4.350 -0.000 0.000 0.298 14 T C -0.248 174.349 174.700 -0.172 0.000 0.942 14 T CA -0.735 61.288 62.100 -0.128 0.000 0.997 14 T CB 0.228 69.029 68.868 -0.112 0.000 0.917 14 T HN 0.355 nan 8.240 nan 0.000 0.487 15 N N 2.441 120.973 118.700 -0.280 0.000 2.508 15 N HA 0.332 5.072 4.740 -0.000 0.000 0.264 15 N C -0.550 174.719 175.510 -0.401 0.000 1.216 15 N CA -0.119 52.663 53.050 -0.446 0.000 0.943 15 N CB 1.207 39.171 38.487 -0.871 0.000 1.113 15 N HN 0.278 nan 8.380 nan 0.000 0.447 16 V N 0.387 120.177 119.914 -0.208 0.000 2.733 16 V HA 0.559 4.679 4.120 -0.000 0.000 0.306 16 V C -0.237 175.903 176.094 0.077 0.000 1.084 16 V CA -0.883 61.403 62.300 -0.024 0.000 0.905 16 V CB 1.902 33.712 31.823 -0.022 0.000 1.010 16 V HN 0.868 nan 8.190 nan 0.000 0.424 17 T N -0.453 114.193 114.554 0.154 0.000 2.952 17 T HA 0.649 4.999 4.350 -0.000 0.000 0.305 17 T C -0.554 174.187 174.700 0.069 0.000 1.064 17 T CA -0.674 61.499 62.100 0.121 0.000 1.008 17 T CB 1.834 70.798 68.868 0.160 0.000 1.078 17 T HN 0.550 nan 8.240 nan 0.000 0.459 18 T N 3.526 118.104 114.554 0.041 0.000 2.867 18 T HA 0.555 4.905 4.350 -0.000 0.000 0.282 18 T C 0.150 174.859 174.700 0.016 0.000 1.000 18 T CA -0.894 61.221 62.100 0.024 0.000 1.042 18 T CB 0.808 69.687 68.868 0.019 0.000 0.973 18 T HN 0.571 nan 8.240 nan 0.000 0.465 19 L N 2.924 124.152 121.223 0.009 0.000 2.281 19 L HA 0.226 4.566 4.340 -0.000 0.000 0.285 19 L C 0.810 177.686 176.870 0.010 0.000 1.074 19 L CA -0.736 54.110 54.840 0.011 0.000 0.817 19 L CB 0.637 42.705 42.059 0.014 0.000 1.168 19 L HN 0.661 nan 8.230 nan 0.000 0.434 20 D N 1.413 121.817 120.400 0.008 0.000 2.369 20 D HA -0.200 4.440 4.640 -0.000 0.000 0.213 20 D C 1.472 177.774 176.300 0.003 0.000 0.982 20 D CA 1.107 55.109 54.000 0.003 0.000 0.931 20 D CB -0.067 40.730 40.800 -0.006 0.000 0.889 20 D HN 0.598 nan 8.370 nan 0.000 0.487 21 N N -0.822 117.883 118.700 0.010 0.000 2.392 21 N HA 0.008 4.748 4.740 -0.000 0.000 0.177 21 N C 1.549 177.071 175.510 0.020 0.000 1.066 21 N CA 1.095 54.154 53.050 0.016 0.000 0.895 21 N CB 0.815 39.321 38.487 0.031 0.000 0.988 21 N HN 0.314 nan 8.380 nan 0.000 0.457 22 G N 0.469 109.277 108.800 0.013 0.000 2.905 22 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.196 22 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.196 22 G C -0.210 174.688 174.900 -0.004 0.000 1.044 22 G CA -0.043 45.063 45.100 0.011 0.000 0.778 22 G HN 0.288 nan 8.290 nan 0.000 0.474 23 L N 1.972 123.182 121.223 -0.021 0.000 2.503 23 L HA 0.617 4.957 4.340 -0.000 0.000 0.287 23 L C 0.566 177.410 176.870 -0.044 0.000 1.252 23 L CA 0.524 55.325 54.840 -0.066 0.000 0.835 23 L CB 0.327 42.305 42.059 -0.134 0.000 1.099 23 L HN 0.377 nan 8.230 nan 0.000 0.516 24 R N 2.662 123.132 120.500 -0.050 0.000 2.532 24 R HA 0.638 4.978 4.340 -0.000 0.000 0.297 24 R C -1.590 174.704 176.300 -0.010 0.000 0.984 24 R CA -0.851 55.241 56.100 -0.014 0.000 0.884 24 R CB 1.984 32.286 30.300 0.004 0.000 1.182 24 R HN 0.441 nan 8.270 nan 0.000 0.442 25 V N 2.053 121.981 119.914 0.024 0.000 2.459 25 V HA 0.869 4.989 4.120 -0.000 0.000 0.295 25 V C -0.318 175.861 176.094 0.141 0.000 1.029 25 V CA -0.561 61.774 62.300 0.057 0.000 0.874 25 V CB 1.588 33.434 31.823 0.038 0.000 0.985 25 V HN 0.964 nan 8.190 nan 0.000 0.438 26 A N 3.707 126.607 122.820 0.132 0.000 2.609 26 A HA 1.036 5.356 4.320 -0.000 0.000 0.291 26 A C -0.550 177.092 177.584 0.096 0.000 1.096 26 A CA -0.043 52.060 52.037 0.111 0.000 0.684 26 A CB 2.239 21.252 19.000 0.023 0.000 1.282 26 A HN 1.520 nan 8.150 nan 0.000 0.412 27 S N -0.406 115.315 115.700 0.036 0.000 2.627 27 S HA 0.601 5.071 4.470 -0.000 0.000 0.268 27 S C -1.304 173.279 174.600 -0.029 0.000 1.130 27 S CA -0.563 57.656 58.200 0.033 0.000 0.819 27 S CB 1.264 64.532 63.200 0.113 0.000 1.100 27 S HN 1.119 nan 8.310 nan 0.000 0.465 28 E N 0.229 120.415 120.200 -0.023 0.000 2.185 28 E HA 0.396 4.746 4.350 -0.000 0.000 0.261 28 E C -1.048 175.543 176.600 -0.015 0.000 0.879 28 E CA -0.340 56.037 56.400 -0.039 0.000 0.756 28 E CB 1.412 31.078 29.700 -0.056 0.000 1.152 28 E HN 0.618 nan 8.360 nan 0.000 0.416 29 E N 2.811 123.003 120.200 -0.012 0.000 2.259 29 E HA 0.255 4.605 4.350 -0.000 0.000 0.281 29 E C -0.917 175.679 176.600 -0.007 0.000 1.027 29 E CA -0.194 56.206 56.400 0.002 0.000 0.838 29 E CB 0.931 30.638 29.700 0.012 0.000 1.066 29 E HN 0.571 nan 8.360 nan 0.000 0.401 30 S N 1.458 117.156 115.700 -0.003 0.000 2.806 30 S HA 0.301 4.771 4.470 -0.000 0.000 0.306 30 S C 0.217 174.815 174.600 -0.003 0.000 1.167 30 S CA -0.382 57.814 58.200 -0.006 0.000 0.847 30 S CB 1.304 64.499 63.200 -0.008 0.000 1.216 30 S HN 0.416 nan 8.310 nan 0.000 0.532 31 S N -0.990 114.708 115.700 -0.004 0.000 2.614 31 S HA 0.223 4.693 4.470 -0.000 0.000 0.230 31 S C 0.182 174.780 174.600 -0.004 0.000 0.952 31 S CA -0.221 57.978 58.200 -0.003 0.000 0.949 31 S CB -0.489 62.709 63.200 -0.003 0.000 0.786 31 S HN 0.613 nan 8.310 nan 0.000 0.478 32 Q N 3.527 123.325 119.800 -0.004 0.000 2.307 32 Q HA 0.286 4.626 4.340 -0.000 0.000 0.261 32 Q C -1.431 174.565 176.000 -0.007 0.000 1.051 32 Q CA -2.322 53.477 55.803 -0.006 0.000 0.911 32 Q CB 1.107 29.841 28.738 -0.006 0.000 1.227 32 Q HN 0.183 nan 8.270 nan 0.000 0.418 33 P HA -0.142 nan 4.420 nan 0.000 0.221 33 P C 0.203 177.494 177.300 -0.014 0.000 1.145 33 P CA 0.935 64.029 63.100 -0.010 0.000 0.795 33 P CB 0.422 32.115 31.700 -0.011 0.000 0.775 34 T N -1.560 112.983 114.554 -0.017 0.000 2.938 34 T HA 0.584 4.934 4.350 -0.000 0.000 0.285 34 T C -0.188 174.502 174.700 -0.016 0.000 1.028 34 T CA -0.358 61.727 62.100 -0.024 0.000 1.005 34 T CB 1.222 70.069 68.868 -0.035 0.000 1.157 34 T HN 0.334 nan 8.240 nan 0.000 0.550 35 C N -0.367 118.923 119.300 -0.017 0.000 3.255 35 C HA 0.899 5.359 4.460 -0.000 0.000 0.370 35 C C -0.961 174.034 174.990 0.008 0.000 1.823 35 C CA -0.639 58.378 59.018 -0.001 0.000 1.131 35 C CB 0.873 28.616 27.740 0.006 0.000 2.141 35 C HN 0.936 nan 8.230 nan 0.000 0.419 36 T N 0.600 115.173 114.554 0.031 0.000 3.012 36 T HA 0.715 5.065 4.350 -0.000 0.000 0.330 36 T C -1.032 173.723 174.700 0.091 0.000 1.321 36 T CA -0.060 62.080 62.100 0.066 0.000 1.067 36 T CB 1.503 70.420 68.868 0.082 0.000 1.235 36 T HN 2.232 nan 8.240 nan 0.000 0.479 37 V N -0.591 119.385 119.914 0.104 0.000 2.932 37 V HA 1.098 5.218 4.120 -0.000 0.000 0.307 37 V C -0.429 175.731 176.094 0.111 0.000 1.147 37 V CA -0.423 61.949 62.300 0.121 0.000 0.951 37 V CB 1.639 33.503 31.823 0.069 0.000 1.031 37 V HN 1.332 nan 8.190 nan 0.000 0.426 38 G N 0.792 109.665 108.800 0.122 0.000 2.646 38 G HA2 0.608 4.568 3.960 -0.000 0.000 0.291 38 G HA3 0.608 4.568 3.960 -0.000 0.000 0.291 38 G C -1.819 173.030 174.900 -0.085 0.000 1.445 38 G CA -0.234 44.828 45.100 -0.064 0.000 0.814 38 G HN 1.547 nan 8.290 nan 0.000 0.495 39 V N 1.196 121.018 119.914 -0.152 0.000 2.427 39 V HA 0.655 4.775 4.120 -0.000 0.000 0.286 39 V C -0.856 175.082 176.094 -0.260 0.000 1.034 39 V CA -0.902 61.342 62.300 -0.094 0.000 0.893 39 V CB 1.202 32.999 31.823 -0.042 0.000 0.982 39 V HN 0.661 nan 8.190 nan 0.000 0.452 40 W N 8.056 129.351 121.300 -0.009 0.000 2.227 40 W HA 0.444 5.104 4.660 -0.000 0.000 0.308 40 W C -0.069 176.429 176.519 -0.034 0.000 0.882 40 W CA -0.712 56.622 57.345 -0.019 0.000 1.707 40 W CB 0.976 30.432 29.460 -0.007 0.000 1.782 40 W HN 0.501 nan 8.180 nan 0.000 0.385 41 I N 1.463 122.041 120.570 0.014 0.000 2.813 41 I HA 0.018 4.188 4.170 -0.000 0.000 0.287 41 I C 1.531 177.690 176.117 0.069 0.000 1.196 41 I CA 0.686 61.981 61.300 -0.009 0.000 1.421 41 I CB 0.395 38.315 38.000 -0.135 0.000 1.365 41 I HN 0.354 nan 8.210 nan 0.000 0.591 42 G N 4.777 113.596 108.800 0.031 0.000 3.882 42 G HA2 0.528 4.488 3.960 -0.000 0.000 0.283 42 G HA3 0.528 4.488 3.960 -0.000 0.000 0.283 42 G C 0.097 174.894 174.900 -0.170 0.000 1.283 42 G CA -0.094 45.030 45.100 0.040 0.000 1.402 42 G HN 0.748 nan 8.290 nan 0.000 0.618 43 A N -0.576 122.187 122.820 -0.095 0.000 2.356 43 A HA 1.022 5.342 4.320 -0.000 0.000 0.323 43 A C 0.408 178.072 177.584 0.133 0.000 1.119 43 A CA -0.037 51.852 52.037 -0.246 0.000 0.790 43 A CB 1.942 20.955 19.000 0.021 0.000 1.273 43 A HN 1.038 nan 8.150 nan 0.000 0.452 44 G N -0.905 108.037 108.800 0.236 0.000 2.588 44 G HA2 0.461 4.421 3.960 -0.000 0.000 0.281 44 G HA3 0.461 4.421 3.960 -0.000 0.000 0.281 44 G C 0.790 175.888 174.900 0.331 0.000 1.223 44 G CA 0.665 45.984 45.100 0.365 0.000 0.871 44 G HN 1.426 nan 8.290 nan 0.000 0.492 45 S N -0.504 115.331 115.700 0.225 0.000 2.406 45 S HA -0.012 4.458 4.470 -0.000 0.000 0.224 45 S C 2.089 176.746 174.600 0.095 0.000 1.030 45 S CA 1.300 59.578 58.200 0.130 0.000 0.958 45 S CB -0.197 63.031 63.200 0.047 0.000 0.811 45 S HN 0.588 nan 8.310 nan 0.000 0.489 46 R N 0.337 120.870 120.500 0.056 0.000 2.103 46 R HA -0.136 4.204 4.340 -0.000 0.000 0.242 46 R C 1.645 177.898 176.300 -0.078 0.000 1.142 46 R CA 1.773 57.819 56.100 -0.089 0.000 0.960 46 R CB -0.537 29.626 30.300 -0.229 0.000 0.858 46 R HN 0.555 nan 8.270 nan 0.000 0.439 47 Y N 0.961 121.245 120.300 -0.026 0.000 2.639 47 Y HA -0.021 4.529 4.550 -0.000 0.000 0.297 47 Y C 0.456 176.344 175.900 -0.020 0.000 1.151 47 Y CA 0.487 58.550 58.100 -0.062 0.000 1.335 47 Y CB -0.045 38.263 38.460 -0.254 0.000 0.994 47 Y HN 0.173 nan 8.280 nan 0.000 0.548 48 E N 0.747 121.047 120.200 0.166 0.000 2.345 48 E HA 0.157 4.507 4.350 -0.000 0.000 0.259 48 E C -0.212 176.462 176.600 0.123 0.000 1.117 48 E CA -0.466 56.042 56.400 0.181 0.000 0.913 48 E CB 0.736 30.533 29.700 0.162 0.000 1.057 48 E HN 0.454 nan 8.360 nan 0.000 0.432 49 N N -0.392 118.382 118.700 0.123 0.000 2.938 49 N HA 0.062 4.802 4.740 -0.000 0.000 0.335 49 N C 0.742 176.293 175.510 0.069 0.000 1.358 49 N CA -0.698 52.401 53.050 0.083 0.000 0.812 49 N CB 0.766 39.302 38.487 0.082 0.000 1.233 49 N HN 0.406 nan 8.380 nan 0.000 0.593 50 E N 0.195 120.428 120.200 0.055 0.000 2.216 50 E HA -0.086 4.264 4.350 -0.000 0.000 0.192 50 E C 0.970 177.603 176.600 0.054 0.000 0.988 50 E CA 1.080 57.509 56.400 0.049 0.000 0.834 50 E CB 0.111 29.835 29.700 0.039 0.000 0.772 50 E HN 0.530 nan 8.360 nan 0.000 0.479 51 K N 0.615 121.050 120.400 0.059 0.000 2.323 51 K HA -0.000 4.320 4.320 -0.000 0.000 0.197 51 K C 1.079 177.724 176.600 0.074 0.000 1.043 51 K CA 0.711 57.034 56.287 0.060 0.000 0.997 51 K CB 0.183 32.712 32.500 0.049 0.000 0.807 51 K HN 0.040 nan 8.250 nan 0.000 0.497 52 N N 0.479 119.233 118.700 0.089 0.000 2.458 52 N HA -0.041 4.699 4.740 -0.000 0.000 0.274 52 N C -1.165 174.407 175.510 0.103 0.000 1.242 52 N CA -0.176 52.939 53.050 0.108 0.000 0.904 52 N CB -0.438 38.140 38.487 0.151 0.000 1.206 52 N HN 0.031 nan 8.380 nan 0.000 0.510 53 N N 0.020 118.767 118.700 0.078 0.000 2.420 53 N HA 0.353 5.093 4.740 -0.000 0.000 0.262 53 N C 0.537 176.074 175.510 0.045 0.000 1.144 53 N CA 0.670 53.754 53.050 0.056 0.000 0.952 53 N CB 0.333 38.845 38.487 0.042 0.000 1.081 53 N HN 0.513 nan 8.380 nan 0.000 0.480 54 G N 2.667 111.480 108.800 0.022 0.000 2.650 54 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.193 54 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.193 54 G C 0.835 175.729 174.900 -0.010 0.000 2.403 54 G CA 0.302 45.420 45.100 0.029 0.000 1.493 54 G HN 0.817 nan 8.290 nan 0.000 0.459 55 A N 0.414 123.212 122.820 -0.037 0.000 1.698 55 A HA -0.246 4.074 4.320 -0.000 0.000 0.315 55 A C 3.311 180.551 177.584 -0.574 0.000 3.574 55 A CA 4.646 56.515 52.037 -0.280 0.000 0.952 55 A CB -1.754 17.008 19.000 -0.395 0.000 0.759 55 A HN 2.419 nan 8.150 nan 0.000 0.516 56 G N -3.232 104.973 108.800 -0.992 0.000 2.657 56 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.224 56 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.224 56 G C 1.379 176.257 174.900 -0.037 0.000 1.086 56 G CA 1.959 46.685 45.100 -0.624 0.000 0.730 56 G HN 0.748 nan 8.290 nan 0.000 0.602 57 Y N -0.757 119.435 120.300 -0.180 0.000 2.239 57 Y HA 0.328 4.878 4.550 -0.000 0.000 0.293 57 Y C 2.312 178.124 175.900 -0.147 0.000 1.126 57 Y CA -0.118 57.893 58.100 -0.148 0.000 1.128 57 Y CB -0.520 37.817 38.460 -0.204 0.000 1.066 57 Y HN 0.158 nan 8.280 nan 0.000 0.516 58 F N -0.746 119.113 119.950 -0.151 0.000 2.236 58 F HA -0.281 4.246 4.527 0.000 0.000 0.302 58 F C 2.025 177.758 175.800 -0.111 0.000 1.073 58 F CA 1.082 58.980 58.000 -0.169 0.000 1.336 58 F CB 0.089 39.028 39.000 -0.101 0.000 1.040 58 F HN -0.093 nan 8.300 nan 0.000 0.507 59 V N -0.532 119.448 119.914 0.110 0.000 2.535 59 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 59 V C 2.158 178.341 176.094 0.148 0.000 1.045 59 V CA 1.775 64.126 62.300 0.085 0.000 1.058 59 V CB -0.297 31.541 31.823 0.025 0.000 0.689 59 V HN 0.303 nan 8.190 nan 0.000 0.461 60 E N -0.649 119.647 120.200 0.159 0.000 2.204 60 E HA -0.235 4.115 4.350 -0.000 0.000 0.195 60 E C 2.030 178.691 176.600 0.102 0.000 0.990 60 E CA 1.237 57.752 56.400 0.193 0.000 0.821 60 E CB -0.066 29.669 29.700 0.059 0.000 0.750 60 E HN 0.749 nan 8.360 nan 0.000 0.477 61 H N -0.508 118.500 119.070 -0.104 0.000 2.343 61 H HA 0.034 4.590 4.556 -0.000 0.000 0.303 61 H C 1.746 177.061 175.328 -0.020 0.000 1.068 61 H CA 0.745 56.736 56.048 -0.096 0.000 1.359 61 H CB 0.326 30.004 29.762 -0.140 0.000 1.402 61 H HN 0.124 nan 8.280 nan 0.000 0.515 62 L N 0.675 121.977 121.223 0.132 0.000 2.629 62 L HA 0.152 4.492 4.340 -0.000 0.000 0.230 62 L C 1.812 178.629 176.870 -0.088 0.000 1.151 62 L CA -0.224 54.641 54.840 0.042 0.000 0.924 62 L CB 0.324 42.418 42.059 0.058 0.000 1.137 62 L HN 0.215 nan 8.230 nan 0.000 0.457 63 A N -0.979 121.700 122.820 -0.236 0.000 2.259 63 A HA 0.149 4.469 4.320 -0.000 0.000 0.208 63 A C 1.362 178.537 177.584 -0.682 0.000 1.201 63 A CA 0.591 52.291 52.037 -0.561 0.000 0.824 63 A CB -0.365 18.119 19.000 -0.860 0.000 0.838 63 A HN 0.480 nan 8.150 nan 0.000 0.485 64 F N -2.074 117.852 119.950 -0.041 0.000 2.871 64 F HA 0.212 4.739 4.527 0.000 0.000 0.344 64 F C 0.945 176.863 175.800 0.197 0.000 1.078 64 F CA -0.388 57.673 58.000 0.102 0.000 1.149 64 F CB 0.844 39.803 39.000 -0.068 0.000 1.087 64 F HN -0.123 nan 8.300 nan 0.000 0.557 65 K N 1.411 121.936 120.400 0.209 0.000 2.745 65 K HA 0.403 4.723 4.320 -0.000 0.000 0.223 65 K C 0.495 177.154 176.600 0.099 0.000 1.057 65 K CA 0.295 56.671 56.287 0.148 0.000 1.217 65 K CB -0.194 32.349 32.500 0.070 0.000 0.993 65 K HN 0.293 nan 8.250 nan 0.000 0.478 66 G N -0.603 108.250 108.800 0.088 0.000 2.631 66 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.504 66 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.504 66 G C -0.293 174.414 174.900 -0.322 0.000 1.306 66 G CA -0.542 44.464 45.100 -0.157 0.000 0.897 66 G HN 0.362 nan 8.290 nan 0.000 0.520 67 T N -3.266 111.115 114.554 -0.288 0.000 2.716 67 T HA 0.723 5.073 4.350 -0.000 0.000 0.286 67 T C 1.038 175.659 174.700 -0.131 0.000 1.052 67 T CA 0.187 62.147 62.100 -0.233 0.000 1.024 67 T CB 1.801 70.496 68.868 -0.288 0.000 1.349 67 T HN 0.670 nan 8.240 nan 0.000 0.525 68 K N 0.013 120.350 120.400 -0.105 0.000 2.228 68 K HA 0.100 4.420 4.320 -0.000 0.000 0.202 68 K C 2.193 178.760 176.600 -0.056 0.000 1.051 68 K CA 0.661 56.907 56.287 -0.068 0.000 0.960 68 K CB 0.001 32.466 32.500 -0.058 0.000 0.743 68 K HN 0.420 nan 8.250 nan 0.000 0.458 69 K N 0.958 121.318 120.400 -0.066 0.000 2.007 69 K HA -0.071 4.249 4.320 -0.000 0.000 0.206 69 K C 0.772 177.355 176.600 -0.028 0.000 1.047 69 K CA 0.964 57.225 56.287 -0.044 0.000 0.937 69 K CB 0.159 32.631 32.500 -0.047 0.000 0.718 69 K HN 0.177 nan 8.250 nan 0.000 0.438 70 R N 1.499 121.975 120.500 -0.039 0.000 2.467 70 R HA 0.323 4.663 4.340 -0.000 0.000 0.299 70 R C -2.913 173.391 176.300 0.006 0.000 1.120 70 R CA -1.848 54.256 56.100 0.007 0.000 0.940 70 R CB 1.231 31.568 30.300 0.061 0.000 1.161 70 R HN -0.107 nan 8.270 nan 0.000 0.506 71 P HA -0.115 nan 4.420 nan 0.000 0.281 71 P C 0.812 178.161 177.300 0.082 0.000 1.274 71 P CA -0.423 62.690 63.100 0.022 0.000 0.794 71 P CB 0.553 32.262 31.700 0.015 0.000 1.201 72 C N 0.333 119.678 119.300 0.075 0.000 2.764 72 C HA -0.291 4.169 4.460 -0.000 0.000 0.274 72 C C 2.983 178.048 174.990 0.125 0.000 1.135 72 C CA 3.256 62.339 59.018 0.107 0.000 1.792 72 C CB -1.897 25.880 27.740 0.061 0.000 1.730 72 C HN 0.695 nan 8.230 nan 0.000 0.385 73 A N 0.463 123.326 122.820 0.072 0.000 1.882 73 A HA -0.191 4.130 4.320 -0.000 0.000 0.220 73 A C 2.503 180.129 177.584 0.070 0.000 1.253 73 A CA 4.089 56.157 52.037 0.051 0.000 0.664 73 A CB -1.678 17.340 19.000 0.030 0.000 0.838 73 A HN 1.477 nan 8.150 nan 0.000 0.460 74 A N -1.387 121.482 122.820 0.081 0.000 1.915 74 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 74 A C 2.055 179.734 177.584 0.158 0.000 1.198 74 A CA 2.305 54.398 52.037 0.094 0.000 0.647 74 A CB -0.891 18.160 19.000 0.084 0.000 0.825 74 A HN 0.865 nan 8.150 nan 0.000 0.456 75 F N 0.788 120.749 119.950 0.018 0.000 1.997 75 F HA -0.148 4.379 4.527 0.000 0.000 0.296 75 F C 2.261 178.083 175.800 0.037 0.000 1.160 75 F CA 2.066 60.087 58.000 0.035 0.000 1.176 75 F CB -1.152 37.874 39.000 0.044 0.000 0.964 75 F HN 0.437 nan 8.300 nan 0.000 0.484 76 E N 0.350 120.474 120.200 -0.127 0.000 2.065 76 E HA -0.340 4.010 4.350 -0.000 0.000 0.201 76 E C 2.286 178.794 176.600 -0.153 0.000 1.016 76 E CA 1.967 58.213 56.400 -0.256 0.000 0.818 76 E CB -0.452 29.174 29.700 -0.124 0.000 0.749 76 E HN 0.394 nan 8.360 nan 0.000 0.453 77 K N 1.095 121.461 120.400 -0.057 0.000 2.000 77 K HA -0.306 4.014 4.320 -0.000 0.000 0.218 77 K C 2.229 178.806 176.600 -0.038 0.000 1.053 77 K CA 2.071 58.337 56.287 -0.034 0.000 0.946 77 K CB -0.196 32.302 32.500 -0.002 0.000 0.723 77 K HN 0.079 nan 8.250 nan 0.000 0.446 78 E N -0.045 120.148 120.200 -0.012 0.000 2.219 78 E HA -0.176 4.174 4.350 -0.000 0.000 0.198 78 E C 1.761 178.335 176.600 -0.043 0.000 0.998 78 E CA 1.254 57.653 56.400 -0.001 0.000 0.818 78 E CB 0.176 29.909 29.700 0.054 0.000 0.741 78 E HN 0.236 nan 8.360 nan 0.000 0.477 79 V N 0.778 120.620 119.914 -0.120 0.000 2.300 79 V HA -0.177 3.943 4.120 -0.000 0.000 0.241 79 V C 2.035 178.069 176.094 -0.101 0.000 1.034 79 V CA 1.887 64.093 62.300 -0.156 0.000 1.021 79 V CB -0.504 31.120 31.823 -0.331 0.000 0.662 79 V HN 0.240 nan 8.190 nan 0.000 0.458 80 E N 1.358 121.494 120.200 -0.105 0.000 2.023 80 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 80 E C 2.275 178.855 176.600 -0.035 0.000 1.003 80 E CA 1.891 58.253 56.400 -0.063 0.000 0.809 80 E CB -0.401 29.257 29.700 -0.070 0.000 0.755 80 E HN 0.696 nan 8.360 nan 0.000 0.449 81 S N 1.275 116.954 115.700 -0.035 0.000 2.462 81 S HA -0.212 4.258 4.470 -0.000 0.000 0.243 81 S C 2.012 176.601 174.600 -0.018 0.000 1.003 81 S CA 1.596 59.783 58.200 -0.021 0.000 0.970 81 S CB -0.562 62.627 63.200 -0.017 0.000 0.762 81 S HN 0.390 nan 8.310 nan 0.000 0.510 82 M N -1.221 118.365 119.600 -0.023 0.000 2.382 82 M HA 0.517 4.997 4.480 -0.000 0.000 0.247 82 M C 1.344 177.630 176.300 -0.024 0.000 1.104 82 M CA 0.508 55.794 55.300 -0.023 0.000 1.030 82 M CB -0.047 32.537 32.600 -0.027 0.000 1.424 82 M HN 0.320 nan 8.290 nan 0.000 0.486 83 G N 1.652 110.444 108.800 -0.014 0.000 2.160 83 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.244 83 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.244 83 G C 0.022 174.917 174.900 -0.008 0.000 1.022 83 G CA 0.166 45.267 45.100 0.002 0.000 0.741 83 G HN 0.954 nan 8.290 nan 0.000 0.508 84 A N -0.044 122.773 122.820 -0.005 0.000 2.303 84 A HA 0.753 5.073 4.320 -0.000 0.000 0.317 84 A C 0.005 177.655 177.584 0.110 0.000 1.149 84 A CA -0.506 51.517 52.037 -0.024 0.000 0.822 84 A CB 0.596 19.551 19.000 -0.074 0.000 1.131 84 A HN 0.549 nan 8.150 nan 0.000 0.493 85 H N 1.229 120.263 119.070 -0.060 0.000 2.640 85 H HA 0.306 4.862 4.556 -0.000 0.000 0.297 85 H C -1.501 173.803 175.328 -0.041 0.000 1.073 85 H CA -0.321 55.700 56.048 -0.045 0.000 1.305 85 H CB 0.956 30.717 29.762 -0.002 0.000 1.404 85 H HN 0.519 nan 8.280 nan 0.000 0.459 86 F N 4.141 123.986 119.950 -0.175 0.000 2.385 86 F HA 0.260 4.787 4.527 -0.000 0.000 0.360 86 F C -0.124 175.347 175.800 -0.549 0.000 1.122 86 F CA -0.958 56.836 58.000 -0.343 0.000 1.090 86 F CB 0.643 39.365 39.000 -0.464 0.000 1.150 86 F HN 0.632 nan 8.300 nan 0.000 0.472 87 N N 2.783 121.513 118.700 0.050 0.000 2.825 87 N HA 0.777 5.517 4.740 -0.000 0.000 0.253 87 N C -0.932 174.331 175.510 -0.411 0.000 1.426 87 N CA -0.028 52.906 53.050 -0.193 0.000 0.851 87 N CB 1.979 40.385 38.487 -0.135 0.000 1.470 87 N HN 0.799 nan 8.380 nan 0.000 0.517 88 G N -0.956 107.708 108.800 -0.226 0.000 2.428 88 G HA2 0.464 4.424 3.960 -0.000 0.000 0.305 88 G HA3 0.464 4.424 3.960 -0.000 0.000 0.305 88 G C -2.089 172.757 174.900 -0.091 0.000 1.260 88 G CA 0.043 44.912 45.100 -0.385 0.000 0.853 88 G HN 0.981 nan 8.290 nan 0.000 0.480 89 Y N -3.037 117.138 120.300 -0.208 0.000 2.958 89 Y HA 0.843 5.393 4.550 -0.000 0.000 0.315 89 Y C -0.547 175.279 175.900 -0.124 0.000 1.541 89 Y CA -0.857 57.198 58.100 -0.075 0.000 1.087 89 Y CB 1.346 39.850 38.460 0.074 0.000 1.593 89 Y HN 1.111 nan 8.280 nan 0.000 0.446 90 T N 1.347 116.181 114.554 0.468 0.000 3.755 90 T HA 0.470 4.820 4.350 -0.000 0.000 0.327 90 T C -0.787 174.087 174.700 0.289 0.000 0.801 90 T CA 0.035 62.343 62.100 0.348 0.000 1.026 90 T CB -0.442 68.592 68.868 0.277 0.000 1.040 90 T HN 1.288 nan 8.240 nan 0.000 0.470 91 S N 4.237 120.113 115.700 0.293 0.000 2.552 91 S HA 0.510 4.980 4.470 -0.000 0.000 0.271 91 S C 1.536 176.252 174.600 0.194 0.000 1.168 91 S CA -0.825 57.479 58.200 0.173 0.000 1.026 91 S CB 0.719 64.005 63.200 0.144 0.000 1.120 91 S HN 0.707 nan 8.310 nan 0.000 0.514 92 R N 1.195 121.813 120.500 0.195 0.000 2.092 92 R HA 0.001 4.341 4.340 -0.000 0.000 0.231 92 R C 0.341 176.787 176.300 0.244 0.000 1.119 92 R CA 1.606 57.810 56.100 0.173 0.000 0.970 92 R CB -0.298 30.081 30.300 0.132 0.000 0.864 92 R HN 0.901 nan 8.270 nan 0.000 0.440 93 E N 0.186 120.593 120.200 0.346 0.000 3.626 93 E HA 0.184 4.534 4.350 -0.000 0.000 0.245 93 E C -1.146 175.702 176.600 0.413 0.000 1.236 93 E CA -0.427 56.228 56.400 0.424 0.000 1.072 93 E CB 0.747 30.654 29.700 0.346 0.000 1.309 93 E HN 0.008 nan 8.360 nan 0.000 0.400 94 Q N 1.061 121.081 119.800 0.367 0.000 3.293 94 Q HA 0.107 4.447 4.340 -0.000 0.000 0.169 94 Q C -1.686 174.539 176.000 0.375 0.000 0.959 94 Q CA -0.024 55.986 55.803 0.345 0.000 1.272 94 Q CB 1.109 30.063 28.738 0.360 0.000 1.677 94 Q HN 0.395 nan 8.270 nan 0.000 0.616 95 T N 1.367 116.069 114.554 0.246 0.000 2.940 95 T HA 1.029 5.379 4.350 -0.000 0.000 0.288 95 T C -1.068 173.497 174.700 -0.225 0.000 1.045 95 T CA -0.046 62.096 62.100 0.071 0.000 1.018 95 T CB 1.774 70.717 68.868 0.125 0.000 1.151 95 T HN 0.790 nan 8.240 nan 0.000 0.529 96 A N 1.304 123.666 122.820 -0.763 0.000 2.583 96 A HA 0.657 4.977 4.320 -0.000 0.000 0.298 96 A C -2.128 174.792 177.584 -1.106 0.000 1.055 96 A CA -0.844 50.633 52.037 -0.935 0.000 0.714 96 A CB 0.767 18.977 19.000 -1.317 0.000 1.277 96 A HN 0.608 nan 8.150 nan 0.000 0.406 97 F N 2.047 121.724 119.950 -0.455 0.000 2.507 97 F HA 0.673 5.200 4.527 -0.000 0.000 0.328 97 F C -0.202 175.562 175.800 -0.058 0.000 1.136 97 F CA -0.431 57.484 58.000 -0.141 0.000 0.930 97 F CB 1.670 40.668 39.000 -0.004 0.000 1.166 97 F HN 0.661 nan 8.300 nan 0.000 0.436 98 Y N 1.039 121.434 120.300 0.158 0.000 2.609 98 Y HA 0.916 5.466 4.550 -0.000 0.000 0.342 98 Y C -1.496 174.352 175.900 -0.087 0.000 1.058 98 Y CA -2.121 55.923 58.100 -0.094 0.000 1.055 98 Y CB 1.502 39.801 38.460 -0.267 0.000 1.292 98 Y HN 0.407 nan 8.280 nan 0.000 0.476 99 I N 1.883 122.413 120.570 -0.066 0.000 2.730 99 I HA 0.414 4.584 4.170 -0.000 0.000 0.298 99 I C -1.032 175.107 176.117 0.038 0.000 1.089 99 I CA -1.250 59.941 61.300 -0.182 0.000 1.041 99 I CB 2.600 40.279 38.000 -0.535 0.000 1.235 99 I HN 0.575 nan 8.210 nan 0.000 0.423 100 K N 4.210 124.645 120.400 0.058 0.000 2.240 100 K HA 0.827 5.147 4.320 -0.000 0.000 0.271 100 K C -0.850 175.711 176.600 -0.066 0.000 1.018 100 K CA -0.384 55.919 56.287 0.027 0.000 0.874 100 K CB 2.122 34.642 32.500 0.034 0.000 1.098 100 K HN 0.734 nan 8.250 nan 0.000 0.458 101 A N 2.826 125.608 122.820 -0.063 0.000 2.599 101 A HA 0.478 4.798 4.320 -0.000 0.000 0.290 101 A C -1.181 176.368 177.584 -0.057 0.000 1.101 101 A CA -0.945 51.046 52.037 -0.076 0.000 0.674 101 A CB 0.636 19.592 19.000 -0.073 0.000 1.277 101 A HN 0.614 nan 8.150 nan 0.000 0.419 102 L N 1.035 122.225 121.223 -0.055 0.000 2.525 102 L HA 0.120 4.460 4.340 -0.000 0.000 0.278 102 L C 1.626 178.480 176.870 -0.027 0.000 1.218 102 L CA -0.101 54.715 54.840 -0.040 0.000 0.878 102 L CB 0.231 42.269 42.059 -0.036 0.000 1.127 102 L HN 0.786 nan 8.230 nan 0.000 0.492 103 S N 1.039 116.728 115.700 -0.019 0.000 2.440 103 S HA -0.230 4.240 4.470 -0.000 0.000 0.240 103 S C 1.821 176.416 174.600 -0.008 0.000 1.014 103 S CA 1.659 59.853 58.200 -0.010 0.000 0.980 103 S CB -0.230 62.967 63.200 -0.005 0.000 0.775 103 S HN 0.718 nan 8.310 nan 0.000 0.499 104 K N 1.708 122.101 120.400 -0.012 0.000 1.969 104 K HA -0.172 4.148 4.320 -0.000 0.000 0.216 104 K C 1.239 177.832 176.600 -0.011 0.000 1.048 104 K CA 1.984 58.265 56.287 -0.010 0.000 0.948 104 K CB -0.343 32.150 32.500 -0.012 0.000 0.726 104 K HN 0.117 nan 8.250 nan 0.000 0.442 105 D N 1.200 121.588 120.400 -0.019 0.000 2.357 105 D HA -0.211 4.429 4.640 -0.000 0.000 0.216 105 D C 1.739 178.024 176.300 -0.025 0.000 0.973 105 D CA 0.706 54.691 54.000 -0.024 0.000 0.912 105 D CB -0.183 40.596 40.800 -0.035 0.000 0.900 105 D HN 0.360 nan 8.370 nan 0.000 0.501 106 M N 1.255 120.845 119.600 -0.017 0.000 2.422 106 M HA -0.231 4.249 4.480 -0.000 0.000 0.252 106 M C -1.160 175.134 176.300 -0.011 0.000 1.058 106 M CA 2.356 57.651 55.300 -0.009 0.000 1.060 106 M CB -1.639 30.963 32.600 0.004 0.000 1.305 106 M HN 0.045 nan 8.290 nan 0.000 0.435 107 P HA -0.156 nan 4.420 nan 0.000 0.213 107 P C 1.312 178.577 177.300 -0.058 0.000 1.170 107 P CA 1.774 64.869 63.100 -0.009 0.000 0.889 107 P CB -0.399 31.312 31.700 0.018 0.000 0.782 108 K N 0.597 120.969 120.400 -0.046 0.000 2.089 108 K HA -0.131 4.189 4.320 -0.000 0.000 0.210 108 K C 1.992 178.535 176.600 -0.094 0.000 1.048 108 K CA 1.574 57.822 56.287 -0.065 0.000 0.926 108 K CB -1.476 31.005 32.500 -0.032 0.000 0.714 108 K HN -0.084 nan 8.250 nan 0.000 0.448 109 V N -0.032 119.835 119.914 -0.077 0.000 2.214 109 V HA -0.318 3.802 4.120 -0.000 0.000 0.247 109 V C 2.321 178.353 176.094 -0.104 0.000 1.051 109 V CA 2.114 64.359 62.300 -0.092 0.000 1.003 109 V CB -0.774 30.999 31.823 -0.084 0.000 0.635 109 V HN 0.206 nan 8.190 nan 0.000 0.447 110 V N -0.042 119.822 119.914 -0.082 0.000 2.277 110 V HA -0.444 3.676 4.120 -0.000 0.000 0.255 110 V C 2.445 178.404 176.094 -0.225 0.000 1.074 110 V CA 2.670 64.937 62.300 -0.055 0.000 1.058 110 V CB -0.844 30.975 31.823 -0.006 0.000 0.656 110 V HN 0.727 nan 8.190 nan 0.000 0.449 111 E N 0.010 119.935 120.200 -0.458 0.000 2.035 111 E HA -0.267 4.083 4.350 -0.000 0.000 0.204 111 E C 2.143 178.565 176.600 -0.296 0.000 1.025 111 E CA 2.281 58.278 56.400 -0.671 0.000 0.835 111 E CB -0.227 29.133 29.700 -0.566 0.000 0.764 111 E HN 0.612 nan 8.360 nan 0.000 0.457 112 L N 0.628 121.777 121.223 -0.123 0.000 1.963 112 L HA -0.302 4.038 4.340 -0.000 0.000 0.220 112 L C 2.788 179.702 176.870 0.073 0.000 1.076 112 L CA 1.612 56.485 54.840 0.055 0.000 0.772 112 L CB -1.006 41.151 42.059 0.162 0.000 0.892 112 L HN 0.259 nan 8.230 nan 0.000 0.435 113 L N -0.003 121.263 121.223 0.071 0.000 2.030 113 L HA -0.334 4.006 4.340 -0.000 0.000 0.222 113 L C 2.920 179.837 176.870 0.078 0.000 1.082 113 L CA 1.651 56.589 54.840 0.163 0.000 0.785 113 L CB -1.066 41.104 42.059 0.184 0.000 0.895 113 L HN 0.389 nan 8.230 nan 0.000 0.439 114 A N -0.474 122.238 122.820 -0.180 0.000 1.978 114 A HA -0.277 4.043 4.320 -0.000 0.000 0.220 114 A C 1.954 179.355 177.584 -0.304 0.000 1.170 114 A CA 2.100 53.759 52.037 -0.630 0.000 0.636 114 A CB -0.613 17.547 19.000 -1.399 0.000 0.810 114 A HN 0.489 nan 8.150 nan 0.000 0.448 115 D N -1.162 119.112 120.400 -0.210 0.000 2.363 115 D HA 0.021 4.661 4.640 -0.000 0.000 0.220 115 D C 1.434 177.617 176.300 -0.194 0.000 0.994 115 D CA 0.934 54.830 54.000 -0.174 0.000 0.890 115 D CB 0.193 40.900 40.800 -0.154 0.000 0.906 115 D HN 0.202 nan 8.370 nan 0.000 0.530 116 V N -0.271 119.540 119.914 -0.171 0.000 2.788 116 V HA -0.060 4.060 4.120 -0.000 0.000 0.241 116 V C 2.618 178.565 176.094 -0.246 0.000 1.083 116 V CA 0.993 63.137 62.300 -0.259 0.000 1.103 116 V CB 0.063 31.721 31.823 -0.274 0.000 0.800 116 V HN 0.247 nan 8.190 nan 0.000 0.476 117 V N -0.878 118.926 119.914 -0.184 0.000 2.427 117 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 117 V C 1.950 178.092 176.094 0.081 0.000 1.051 117 V CA 1.973 64.204 62.300 -0.115 0.000 1.048 117 V CB -0.737 31.050 31.823 -0.059 0.000 0.666 117 V HN 0.577 nan 8.190 nan 0.000 0.456 118 Q N 0.750 120.565 119.800 0.025 0.000 2.103 118 Q HA 0.167 4.507 4.340 -0.000 0.000 0.193 118 Q C 0.711 176.705 176.000 -0.010 0.000 0.986 118 Q CA 0.868 56.691 55.803 0.034 0.000 0.834 118 Q CB -0.073 28.668 28.738 0.006 0.000 0.915 118 Q HN 0.567 nan 8.270 nan 0.000 0.483 119 N N 1.134 119.798 118.700 -0.060 0.000 3.331 119 N HA 0.100 4.840 4.740 -0.000 0.000 0.303 119 N C -1.031 174.410 175.510 -0.115 0.000 1.326 119 N CA 0.025 53.028 53.050 -0.078 0.000 1.207 119 N CB 0.135 38.571 38.487 -0.084 0.000 1.477 119 N HN 0.181 nan 8.380 nan 0.000 0.541 120 C N 0.868 120.106 119.300 -0.104 0.000 2.566 120 C HA 0.344 4.804 4.460 -0.000 0.000 0.393 120 C C 2.117 177.039 174.990 -0.115 0.000 1.309 120 C CA -0.494 58.441 59.018 -0.138 0.000 1.801 120 C CB -0.793 26.877 27.740 -0.116 0.000 2.493 120 C HN 0.715 nan 8.230 nan 0.000 0.575 121 A N 5.306 128.049 122.820 -0.129 0.000 1.881 121 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 121 A C 1.548 179.088 177.584 -0.075 0.000 1.215 121 A CA 2.105 54.086 52.037 -0.094 0.000 0.648 121 A CB -0.818 18.129 19.000 -0.088 0.000 0.832 121 A HN 1.354 nan 8.150 nan 0.000 0.455 122 L N -1.633 119.545 121.223 -0.075 0.000 3.717 122 L HA -0.188 4.152 4.340 -0.000 0.000 0.414 122 L C 0.048 176.881 176.870 -0.061 0.000 1.228 122 L CA 0.170 54.967 54.840 -0.072 0.000 0.918 122 L CB -2.084 39.925 42.059 -0.083 0.000 1.865 122 L HN 0.608 nan 8.230 nan 0.000 0.922 123 E N 1.370 121.544 120.200 -0.044 0.000 2.493 123 E HA -0.061 4.289 4.350 -0.000 0.000 0.255 123 E C 1.166 177.747 176.600 -0.032 0.000 0.999 123 E CA 0.481 56.861 56.400 -0.033 0.000 0.934 123 E CB 0.692 30.381 29.700 -0.019 0.000 0.940 123 E HN 0.314 nan 8.360 nan 0.000 0.473 124 E N 2.411 122.589 120.200 -0.037 0.000 2.463 124 E HA -0.130 4.220 4.350 -0.000 0.000 0.201 124 E C 0.510 177.101 176.600 -0.016 0.000 1.045 124 E CA 0.707 57.085 56.400 -0.038 0.000 0.872 124 E CB 0.259 29.936 29.700 -0.038 0.000 0.797 124 E HN 0.488 nan 8.360 nan 0.000 0.538 125 S N 0.136 115.831 115.700 -0.008 0.000 2.478 125 S HA -0.063 4.407 4.470 -0.000 0.000 0.222 125 S C 1.656 176.265 174.600 0.014 0.000 1.008 125 S CA 0.296 58.498 58.200 0.003 0.000 0.928 125 S CB 0.125 63.326 63.200 0.002 0.000 0.781 125 S HN 0.169 nan 8.310 nan 0.000 0.518 126 Q N 1.324 121.132 119.800 0.014 0.000 2.212 126 Q HA 0.237 4.577 4.340 -0.000 0.000 0.199 126 Q C 1.756 177.796 176.000 0.067 0.000 0.950 126 Q CA 0.919 56.742 55.803 0.032 0.000 0.863 126 Q CB -0.248 28.505 28.738 0.025 0.000 0.944 126 Q HN 0.495 nan 8.270 nan 0.000 0.465 127 I N 0.459 121.056 120.570 0.046 0.000 2.163 127 I HA -0.212 3.958 4.170 -0.000 0.000 0.240 127 I C 1.659 177.866 176.117 0.151 0.000 1.081 127 I CA 1.082 62.427 61.300 0.075 0.000 1.353 127 I CB -0.168 37.775 38.000 -0.095 0.000 1.054 127 I HN 0.185 nan 8.210 nan 0.000 0.407 128 E N 0.683 120.932 120.200 0.081 0.000 2.510 128 E HA -0.223 4.127 4.350 -0.000 0.000 0.202 128 E C 1.709 178.360 176.600 0.085 0.000 1.072 128 E CA 0.760 57.211 56.400 0.086 0.000 0.883 128 E CB -0.063 29.665 29.700 0.046 0.000 0.818 128 E HN 0.493 nan 8.360 nan 0.000 0.548 129 K N 0.464 120.917 120.400 0.089 0.000 2.225 129 K HA -0.016 4.304 4.320 -0.000 0.000 0.204 129 K C 1.510 178.156 176.600 0.077 0.000 1.047 129 K CA 0.122 56.446 56.287 0.061 0.000 0.970 129 K CB 0.373 32.897 32.500 0.039 0.000 0.939 129 K HN -0.188 nan 8.250 nan 0.000 0.472 130 E N 1.256 121.538 120.200 0.137 0.000 2.401 130 E HA -0.171 4.179 4.350 -0.000 0.000 0.199 130 E C 1.757 178.407 176.600 0.083 0.000 1.023 130 E CA 0.634 57.125 56.400 0.152 0.000 0.859 130 E CB 0.031 29.940 29.700 0.349 0.000 0.780 130 E HN 0.290 nan 8.360 nan 0.000 0.523 131 R N 0.030 120.635 120.500 0.175 0.000 2.055 131 R HA -0.059 4.281 4.340 -0.000 0.000 0.228 131 R C 2.354 178.656 176.300 0.003 0.000 1.143 131 R CA 1.434 57.607 56.100 0.122 0.000 0.945 131 R CB -0.515 29.901 30.300 0.194 0.000 0.841 131 R HN 0.179 nan 8.270 nan 0.000 0.429 132 G N -0.103 108.710 108.800 0.022 0.000 2.448 132 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.219 132 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.219 132 G C 1.356 176.251 174.900 -0.009 0.000 1.127 132 G CA 0.695 45.796 45.100 0.002 0.000 0.766 132 G HN 0.231 nan 8.290 nan 0.000 0.552 133 V N 1.080 120.988 119.914 -0.009 0.000 2.323 133 V HA -0.108 4.012 4.120 -0.000 0.000 0.244 133 V C 2.780 178.890 176.094 0.027 0.000 1.041 133 V CA 1.503 63.798 62.300 -0.009 0.000 1.025 133 V CB -0.282 31.514 31.823 -0.045 0.000 0.656 133 V HN 0.418 nan 8.190 nan 0.000 0.451 134 I N -0.496 120.081 120.570 0.011 0.000 2.202 134 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 134 I C 2.355 178.464 176.117 -0.013 0.000 1.091 134 I CA 1.444 62.745 61.300 0.001 0.000 1.368 134 I CB -0.515 37.329 38.000 -0.260 0.000 1.058 134 I HN 0.221 nan 8.210 nan 0.000 0.410 135 L N 0.399 121.593 121.223 -0.048 0.000 2.197 135 L HA -0.288 4.052 4.340 -0.000 0.000 0.215 135 L C 2.621 179.485 176.870 -0.011 0.000 1.095 135 L CA 1.449 56.271 54.840 -0.031 0.000 0.764 135 L CB -0.557 41.484 42.059 -0.030 0.000 0.897 135 L HN 0.387 nan 8.230 nan 0.000 0.436 136 Q N 0.412 120.211 119.800 -0.001 0.000 2.061 136 Q HA -0.135 4.205 4.340 -0.000 0.000 0.195 136 Q C 1.880 177.889 176.000 0.016 0.000 0.967 136 Q CA 1.298 57.104 55.803 0.004 0.000 0.829 136 Q CB -0.013 28.727 28.738 0.002 0.000 0.900 136 Q HN 0.390 nan 8.270 nan 0.000 0.450 137 E N -0.153 120.071 120.200 0.039 0.000 2.393 137 E HA -0.183 4.167 4.350 -0.000 0.000 0.201 137 E C 1.611 178.238 176.600 0.045 0.000 1.025 137 E CA 0.718 57.157 56.400 0.064 0.000 0.856 137 E CB -0.040 29.742 29.700 0.137 0.000 0.771 137 E HN 0.361 nan 8.360 nan 0.000 0.526 138 L N 0.326 121.561 121.223 0.020 0.000 2.200 138 L HA -0.041 4.299 4.340 -0.000 0.000 0.200 138 L C 2.192 179.052 176.870 -0.016 0.000 1.072 138 L CA 0.436 55.271 54.840 -0.009 0.000 0.787 138 L CB -0.152 41.894 42.059 -0.022 0.000 0.957 138 L HN -0.034 nan 8.230 nan 0.000 0.459 139 K N 0.496 120.890 120.400 -0.010 0.000 2.218 139 K HA -0.203 4.117 4.320 -0.000 0.000 0.205 139 K C 1.675 178.268 176.600 -0.012 0.000 1.046 139 K CA 1.328 57.609 56.287 -0.011 0.000 0.933 139 K CB -0.048 32.449 32.500 -0.006 0.000 0.728 139 K HN 0.492 nan 8.250 nan 0.000 0.454 140 E N 0.477 120.672 120.200 -0.007 0.000 2.022 140 E HA 0.028 4.378 4.350 -0.000 0.000 0.190 140 E C 2.070 178.659 176.600 -0.018 0.000 0.973 140 E CA 0.471 56.867 56.400 -0.007 0.000 0.816 140 E CB -0.070 29.632 29.700 0.003 0.000 0.781 140 E HN 0.144 nan 8.360 nan 0.000 0.456 141 M N 1.154 120.744 119.600 -0.017 0.000 2.331 141 M HA -0.217 4.263 4.480 -0.000 0.000 0.260 141 M C 1.318 177.579 176.300 -0.065 0.000 1.072 141 M CA 1.143 56.420 55.300 -0.038 0.000 1.065 141 M CB -0.397 32.179 32.600 -0.040 0.000 1.392 141 M HN 0.022 nan 8.290 nan 0.000 0.427 142 D N 0.294 120.657 120.400 -0.061 0.000 2.363 142 D HA -0.050 4.590 4.640 -0.000 0.000 0.226 142 D C 1.079 177.337 176.300 -0.069 0.000 1.020 142 D CA 0.666 54.620 54.000 -0.078 0.000 0.892 142 D CB 0.082 40.846 40.800 -0.059 0.000 0.900 142 D HN 0.196 nan 8.370 nan 0.000 0.531 143 N N 0.062 118.729 118.700 -0.054 0.000 2.187 143 N HA -0.023 4.717 4.740 -0.000 0.000 0.212 143 N C -0.555 174.921 175.510 -0.056 0.000 1.152 143 N CA 0.037 53.060 53.050 -0.045 0.000 0.872 143 N CB 0.633 39.106 38.487 -0.024 0.000 1.025 143 N HN 0.109 nan 8.380 nan 0.000 0.514 144 D N 1.834 122.188 120.400 -0.076 0.000 2.518 144 D HA 0.112 4.752 4.640 -0.000 0.000 0.230 144 D C 1.595 177.807 176.300 -0.147 0.000 1.138 144 D CA -0.309 53.642 54.000 -0.082 0.000 0.964 144 D CB 0.418 41.178 40.800 -0.066 0.000 1.011 144 D HN -0.144 nan 8.370 nan 0.000 0.517 145 M N 1.016 120.481 119.600 -0.225 0.000 2.405 145 M HA -0.255 4.225 4.480 -0.000 0.000 0.256 145 M C 1.896 177.944 176.300 -0.420 0.000 1.067 145 M CA 1.724 56.739 55.300 -0.474 0.000 1.073 145 M CB -1.882 30.078 32.600 -1.068 0.000 1.273 145 M HN 0.285 nan 8.290 nan 0.000 0.443 146 T N 1.256 115.643 114.554 -0.278 0.000 2.624 146 T HA -0.218 4.132 4.350 -0.000 0.000 0.266 146 T C 1.709 176.394 174.700 -0.024 0.000 1.050 146 T CA 1.983 64.055 62.100 -0.047 0.000 1.163 146 T CB -0.593 68.296 68.868 0.036 0.000 0.861 146 T HN 0.326 nan 8.240 nan 0.000 0.443 147 N N 0.748 119.396 118.700 -0.087 0.000 2.028 147 N HA -0.052 4.688 4.740 -0.000 0.000 0.194 147 N C 2.135 177.606 175.510 -0.065 0.000 1.050 147 N CA 1.014 54.017 53.050 -0.079 0.000 0.848 147 N CB -1.021 37.397 38.487 -0.115 0.000 1.038 147 N HN 0.179 nan 8.380 nan 0.000 0.423 148 V N 1.537 121.349 119.914 -0.169 0.000 2.357 148 V HA -0.314 3.806 4.120 -0.000 0.000 0.257 148 V C 2.255 178.175 176.094 -0.290 0.000 1.082 148 V CA 2.005 64.111 62.300 -0.324 0.000 1.078 148 V CB -0.955 30.673 31.823 -0.325 0.000 0.663 148 V HN 0.416 nan 8.190 nan 0.000 0.455 149 T N -0.489 114.016 114.554 -0.082 0.000 2.639 149 T HA -0.125 4.225 4.350 -0.000 0.000 0.261 149 T C 1.568 176.296 174.700 0.046 0.000 1.053 149 T CA 1.828 63.942 62.100 0.023 0.000 1.158 149 T CB -0.370 68.491 68.868 -0.012 0.000 0.863 149 T HN 0.385 nan 8.240 nan 0.000 0.413 150 F N 2.073 121.948 119.950 -0.125 0.000 2.154 150 F HA -0.143 4.384 4.527 -0.000 0.000 0.301 150 F C 2.410 178.256 175.800 0.076 0.000 1.087 150 F CA 1.092 59.041 58.000 -0.084 0.000 1.274 150 F CB -0.616 38.310 39.000 -0.123 0.000 1.009 150 F HN 0.163 nan 8.300 nan 0.000 0.485 151 D N -1.007 119.546 120.400 0.255 0.000 2.097 151 D HA -0.217 4.423 4.640 -0.000 0.000 0.195 151 D C 2.353 178.821 176.300 0.280 0.000 0.989 151 D CA 1.442 55.580 54.000 0.230 0.000 0.827 151 D CB -0.830 39.989 40.800 0.031 0.000 0.966 151 D HN 0.360 nan 8.370 nan 0.000 0.456 152 Y N 0.455 120.814 120.300 0.098 0.000 2.165 152 Y HA -0.224 4.326 4.550 -0.000 0.000 0.286 152 Y C 2.503 178.431 175.900 0.047 0.000 1.155 152 Y CA 0.079 58.212 58.100 0.055 0.000 1.164 152 Y CB -0.108 38.362 38.460 0.017 0.000 0.978 152 Y HN -0.033 nan 8.280 nan 0.000 0.513 153 L N -0.102 121.236 121.223 0.192 0.000 1.989 153 L HA -0.276 4.064 4.340 -0.000 0.000 0.211 153 L C 1.996 178.923 176.870 0.096 0.000 1.071 153 L CA 2.058 56.925 54.840 0.046 0.000 0.749 153 L CB -0.991 41.000 42.059 -0.114 0.000 0.890 153 L HN 0.169 nan 8.230 nan 0.000 0.431 154 H N -0.582 118.609 119.070 0.202 0.000 2.290 154 H HA -0.107 4.449 4.556 -0.000 0.000 0.298 154 H C 2.168 177.632 175.328 0.227 0.000 1.087 154 H CA 1.417 57.634 56.048 0.281 0.000 1.291 154 H CB -0.200 29.758 29.762 0.328 0.000 1.369 154 H HN 0.560 nan 8.280 nan 0.000 0.492 155 A N -0.850 122.169 122.820 0.332 0.000 2.194 155 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 155 A C 2.192 179.851 177.584 0.125 0.000 1.162 155 A CA 2.185 54.354 52.037 0.221 0.000 0.674 155 A CB -0.432 18.709 19.000 0.236 0.000 0.789 155 A HN 0.476 nan 8.150 nan 0.000 0.470 156 T N -2.824 111.775 114.554 0.075 0.000 2.989 156 T HA 0.400 4.750 4.350 -0.000 0.000 0.250 156 T C 1.924 176.551 174.700 -0.121 0.000 0.981 156 T CA 0.949 63.031 62.100 -0.030 0.000 0.980 156 T CB -0.200 68.630 68.868 -0.064 0.000 1.133 156 T HN 0.456 nan 8.240 nan 0.000 0.489 157 A N 0.193 122.936 122.820 -0.127 0.000 1.902 157 A HA 0.145 4.465 4.320 -0.000 0.000 0.217 157 A C 1.518 178.826 177.584 -0.461 0.000 1.181 157 A CA 1.337 53.151 52.037 -0.373 0.000 0.623 157 A CB -0.683 18.165 19.000 -0.255 0.000 0.818 157 A HN 0.597 nan 8.150 nan 0.000 0.443 158 F N 0.233 120.246 119.950 0.104 0.000 2.678 158 F HA 0.137 4.664 4.527 -0.000 0.000 0.305 158 F C 0.861 176.680 175.800 0.032 0.000 1.090 158 F CA -0.121 57.939 58.000 0.100 0.000 1.272 158 F CB 0.061 39.144 39.000 0.137 0.000 1.060 158 F HN 0.356 nan 8.300 nan 0.000 0.576 159 Q N 0.690 120.572 119.800 0.137 0.000 3.049 159 Q HA -0.122 4.218 4.340 -0.000 0.000 0.398 159 Q C 1.214 177.257 176.000 0.072 0.000 1.264 159 Q CA 0.941 56.789 55.803 0.074 0.000 1.025 159 Q CB -0.203 28.534 28.738 -0.000 0.000 1.263 159 Q HN 0.547 nan 8.270 nan 0.000 0.552 160 G N 1.519 110.352 108.800 0.055 0.000 2.458 160 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.237 160 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.237 160 G C 0.397 175.323 174.900 0.044 0.000 1.113 160 G CA 0.897 46.022 45.100 0.042 0.000 0.655 160 G HN 1.442 nan 8.290 nan 0.000 0.513 161 T N -1.796 112.795 114.554 0.061 0.000 2.814 161 T HA 0.774 5.124 4.350 -0.000 0.000 0.284 161 T C 1.767 176.467 174.700 0.000 0.000 0.998 161 T CA 0.726 62.842 62.100 0.027 0.000 0.935 161 T CB 1.323 70.203 68.868 0.020 0.000 1.167 161 T HN 1.403 nan 8.240 nan 0.000 0.545 162 A N -0.105 122.683 122.820 -0.052 0.000 1.872 162 A HA 0.118 4.438 4.320 -0.000 0.000 0.214 162 A C 2.424 179.939 177.584 -0.116 0.000 1.187 162 A CA 1.121 53.115 52.037 -0.072 0.000 0.614 162 A CB -1.325 17.617 19.000 -0.096 0.000 0.826 162 A HN 0.816 nan 8.150 nan 0.000 0.442 163 L N -0.395 120.686 121.223 -0.236 0.000 2.103 163 L HA -0.289 4.051 4.340 -0.000 0.000 0.215 163 L C 2.643 179.430 176.870 -0.138 0.000 1.080 163 L CA 1.077 55.700 54.840 -0.362 0.000 0.764 163 L CB -0.341 41.229 42.059 -0.815 0.000 0.890 163 L HN 0.446 nan 8.230 nan 0.000 0.435 164 A N -0.475 122.368 122.820 0.038 0.000 2.263 164 A HA -0.040 4.280 4.320 -0.000 0.000 0.205 164 A C 0.821 178.455 177.584 0.084 0.000 1.226 164 A CA 0.491 52.617 52.037 0.149 0.000 0.810 164 A CB -0.568 18.533 19.000 0.169 0.000 0.784 164 A HN 0.261 nan 8.150 nan 0.000 0.486 165 R N 0.382 120.890 120.500 0.013 0.000 2.540 165 R HA 0.371 4.711 4.340 -0.000 0.000 0.287 165 R C -0.364 175.928 176.300 -0.014 0.000 0.980 165 R CA -0.158 55.947 56.100 0.007 0.000 0.966 165 R CB 1.075 31.373 30.300 -0.004 0.000 1.106 165 R HN 0.354 nan 8.270 nan 0.000 0.480 166 T N -0.917 113.627 114.554 -0.016 0.000 2.814 166 T HA 0.053 4.403 4.350 -0.000 0.000 0.297 166 T C 1.648 176.283 174.700 -0.108 0.000 0.956 166 T CA -0.722 61.344 62.100 -0.057 0.000 1.123 166 T CB 0.970 69.796 68.868 -0.070 0.000 0.902 166 T HN 0.270 nan 8.240 nan 0.000 0.528 167 V N 2.385 122.217 119.914 -0.137 0.000 2.660 167 V HA -0.160 3.960 4.120 -0.000 0.000 0.257 167 V C 2.221 178.099 176.094 -0.361 0.000 1.088 167 V CA 1.764 63.959 62.300 -0.175 0.000 1.106 167 V CB -0.943 30.787 31.823 -0.155 0.000 0.686 167 V HN 0.831 nan 8.190 nan 0.000 0.481 168 E N -0.125 119.792 120.200 -0.471 0.000 2.385 168 E HA 0.341 4.691 4.350 -0.000 0.000 0.194 168 E C 1.190 177.641 176.600 -0.248 0.000 1.013 168 E CA 0.609 56.631 56.400 -0.629 0.000 0.866 168 E CB -0.001 29.347 29.700 -0.586 0.000 0.832 168 E HN 0.631 nan 8.360 nan 0.000 0.500 169 G N 0.525 109.235 108.800 -0.150 0.000 2.846 169 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.660 169 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.660 169 G C 0.206 175.083 174.900 -0.038 0.000 1.464 169 G CA -0.367 44.698 45.100 -0.059 0.000 0.891 169 G HN 0.123 nan 8.290 nan 0.000 0.552 170 T N 0.002 114.555 114.554 -0.001 0.000 2.716 170 T HA 0.295 4.645 4.350 -0.000 0.000 0.335 170 T C 1.898 176.602 174.700 0.007 0.000 1.081 170 T CA 0.845 62.953 62.100 0.013 0.000 1.073 170 T CB 0.452 69.343 68.868 0.038 0.000 0.993 170 T HN 0.836 nan 8.240 nan 0.000 0.547 171 T N 0.532 115.093 114.554 0.010 0.000 2.937 171 T HA -0.036 4.314 4.350 -0.000 0.000 0.260 171 T C 2.026 176.725 174.700 -0.002 0.000 1.051 171 T CA 0.587 62.686 62.100 -0.002 0.000 1.141 171 T CB -0.047 68.820 68.868 -0.001 0.000 0.879 171 T HN 0.468 nan 8.240 nan 0.000 0.459 172 E N 1.704 121.925 120.200 0.034 0.000 2.047 172 E HA -0.054 4.296 4.350 -0.000 0.000 0.191 172 E C 2.146 178.804 176.600 0.097 0.000 0.987 172 E CA 1.006 57.450 56.400 0.074 0.000 0.799 172 E CB -0.514 29.287 29.700 0.168 0.000 0.752 172 E HN 0.371 nan 8.360 nan 0.000 0.449 173 N N 0.946 119.713 118.700 0.111 0.000 2.094 173 N HA -0.119 4.621 4.740 -0.000 0.000 0.191 173 N C 1.927 177.519 175.510 0.136 0.000 1.023 173 N CA 0.857 53.985 53.050 0.130 0.000 0.857 173 N CB -0.262 38.286 38.487 0.101 0.000 1.013 173 N HN 0.161 nan 8.380 nan 0.000 0.426 174 I N 0.410 121.033 120.570 0.087 0.000 2.546 174 I HA -0.171 3.999 4.170 -0.000 0.000 0.255 174 I C 1.752 177.926 176.117 0.095 0.000 1.163 174 I CA 0.909 62.270 61.300 0.101 0.000 1.457 174 I CB -0.016 37.962 38.000 -0.037 0.000 1.092 174 I HN 0.142 nan 8.210 nan 0.000 0.434 175 K N -0.489 119.888 120.400 -0.039 0.000 2.228 175 K HA -0.061 4.259 4.320 -0.000 0.000 0.202 175 K C 1.541 177.945 176.600 -0.325 0.000 1.051 175 K CA 0.817 56.976 56.287 -0.214 0.000 0.960 175 K CB 0.150 32.418 32.500 -0.386 0.000 0.743 175 K HN 0.420 nan 8.250 nan 0.000 0.458 176 H N -0.561 118.563 119.070 0.090 0.000 3.017 176 H HA 0.181 4.737 4.556 0.000 0.000 0.255 176 H C 0.416 175.774 175.328 0.049 0.000 0.990 176 H CA -0.278 55.807 56.048 0.061 0.000 1.205 176 H CB 0.337 30.124 29.762 0.042 0.000 1.460 176 H HN -0.011 nan 8.280 nan 0.000 0.478 177 L N 2.748 124.073 121.223 0.170 0.000 2.693 177 L HA -0.119 4.221 4.340 -0.000 0.000 0.292 177 L C 0.213 177.065 176.870 -0.031 0.000 1.243 177 L CA 0.941 55.824 54.840 0.072 0.000 0.903 177 L CB 0.220 42.335 42.059 0.092 0.000 1.160 177 L HN 0.119 nan 8.230 nan 0.000 0.496 178 T N 3.810 118.333 114.554 -0.052 0.000 2.925 178 T HA 0.195 4.545 4.350 -0.000 0.000 0.285 178 T C 1.028 175.648 174.700 -0.133 0.000 1.021 178 T CA -0.703 61.351 62.100 -0.077 0.000 1.042 178 T CB 1.913 70.762 68.868 -0.033 0.000 1.037 178 T HN 0.598 nan 8.240 nan 0.000 0.481 179 R N 1.357 121.777 120.500 -0.133 0.000 2.165 179 R HA -0.256 4.084 4.340 -0.000 0.000 0.254 179 R C 2.193 178.427 176.300 -0.111 0.000 1.153 179 R CA 2.167 58.183 56.100 -0.140 0.000 0.971 179 R CB -0.651 29.591 30.300 -0.097 0.000 0.878 179 R HN 0.766 nan 8.270 nan 0.000 0.449 180 A N 1.322 124.096 122.820 -0.077 0.000 1.834 180 A HA -0.239 4.081 4.320 -0.000 0.000 0.216 180 A C 1.660 179.214 177.584 -0.051 0.000 1.203 180 A CA 2.147 54.150 52.037 -0.057 0.000 0.621 180 A CB -1.055 17.922 19.000 -0.040 0.000 0.841 180 A HN 0.539 nan 8.150 nan 0.000 0.446 181 D N 0.294 120.670 120.400 -0.040 0.000 2.218 181 D HA -0.222 4.418 4.640 -0.000 0.000 0.194 181 D C 1.784 178.083 176.300 -0.001 0.000 1.007 181 D CA 1.830 55.824 54.000 -0.011 0.000 0.879 181 D CB -0.356 40.444 40.800 -0.000 0.000 0.918 181 D HN 0.547 nan 8.370 nan 0.000 0.449 182 L N -0.193 120.991 121.223 -0.064 0.000 2.095 182 L HA 0.084 4.424 4.340 -0.000 0.000 0.204 182 L C 2.584 179.430 176.870 -0.040 0.000 1.080 182 L CA 0.877 55.675 54.840 -0.069 0.000 0.759 182 L CB -0.880 41.070 42.059 -0.182 0.000 0.914 182 L HN 0.008 nan 8.230 nan 0.000 0.439 183 A N 1.790 124.570 122.820 -0.066 0.000 1.869 183 A HA -0.298 4.022 4.320 -0.000 0.000 0.218 183 A C 2.648 180.199 177.584 -0.056 0.000 1.203 183 A CA 2.940 54.939 52.037 -0.063 0.000 0.638 183 A CB -1.038 17.925 19.000 -0.061 0.000 0.831 183 A HN 0.573 nan 8.150 nan 0.000 0.450 184 S N -1.481 114.195 115.700 -0.040 0.000 2.359 184 S HA -0.307 4.163 4.470 -0.000 0.000 0.224 184 S C 1.957 176.516 174.600 -0.068 0.000 1.035 184 S CA 1.751 59.920 58.200 -0.052 0.000 1.018 184 S CB -1.081 62.100 63.200 -0.031 0.000 0.876 184 S HN 0.696 nan 8.310 nan 0.000 0.448 185 Y N 2.708 122.938 120.300 -0.117 0.000 2.102 185 Y HA -0.204 4.346 4.550 -0.000 0.000 0.280 185 Y C 2.040 177.778 175.900 -0.271 0.000 1.178 185 Y CA 1.921 59.974 58.100 -0.077 0.000 1.146 185 Y CB -0.485 37.938 38.460 -0.061 0.000 0.968 185 Y HN 0.293 nan 8.280 nan 0.000 0.504 186 I N -0.074 120.360 120.570 -0.226 0.000 2.127 186 I HA -0.333 3.837 4.170 -0.000 0.000 0.241 186 I C 2.124 178.078 176.117 -0.271 0.000 1.075 186 I CA 1.692 62.691 61.300 -0.502 0.000 1.334 186 I CB -0.634 37.225 38.000 -0.236 0.000 1.040 186 I HN 0.283 nan 8.210 nan 0.000 0.405 187 D N 0.855 121.156 120.400 -0.165 0.000 2.078 187 D HA -0.138 4.502 4.640 -0.000 0.000 0.193 187 D C 2.209 178.404 176.300 -0.174 0.000 0.990 187 D CA 2.073 56.006 54.000 -0.112 0.000 0.827 187 D CB -0.461 40.283 40.800 -0.094 0.000 0.975 187 D HN 0.286 nan 8.370 nan 0.000 0.451 188 T N 0.747 115.131 114.554 -0.283 0.000 2.653 188 T HA -0.183 4.167 4.350 -0.000 0.000 0.268 188 T C 1.669 176.028 174.700 -0.568 0.000 1.035 188 T CA 1.425 63.257 62.100 -0.448 0.000 1.154 188 T CB -0.233 68.268 68.868 -0.613 0.000 0.862 188 T HN 0.300 nan 8.240 nan 0.000 0.441 189 H N -0.717 118.161 119.070 -0.320 0.000 2.422 189 H HA 0.266 4.822 4.556 0.000 0.000 0.303 189 H C 0.706 176.029 175.328 -0.008 0.000 1.033 189 H CA -0.090 55.776 56.048 -0.303 0.000 1.335 189 H CB -0.394 28.966 29.762 -0.671 0.000 1.458 189 H HN 0.372 nan 8.280 nan 0.000 0.556 190 F N 3.035 122.936 119.950 -0.082 0.000 2.670 190 F HA 0.086 4.613 4.527 0.000 0.000 0.345 190 F C 0.317 176.107 175.800 -0.016 0.000 1.303 190 F CA 0.068 58.055 58.000 -0.022 0.000 1.172 190 F CB -0.267 38.742 39.000 0.015 0.000 1.602 190 F HN -0.187 nan 8.300 nan 0.000 0.679 191 K N 1.052 121.538 120.400 0.144 0.000 2.397 191 K HA 0.464 4.784 4.320 -0.000 0.000 0.253 191 K C 0.617 177.243 176.600 0.043 0.000 0.932 191 K CA -0.552 55.782 56.287 0.077 0.000 0.795 191 K CB 2.037 34.559 32.500 0.038 0.000 1.159 191 K HN 0.362 nan 8.250 nan 0.000 0.424 192 A N 5.012 127.858 122.820 0.042 0.000 1.916 192 A HA -0.210 4.110 4.320 -0.000 0.000 0.224 192 A C -0.442 177.135 177.584 -0.011 0.000 1.366 192 A CA 2.141 54.182 52.037 0.006 0.000 0.692 192 A CB -1.588 17.430 19.000 0.030 0.000 0.841 192 A HN 0.675 nan 8.150 nan 0.000 0.480 193 P HA -0.168 nan 4.420 nan 0.000 0.219 193 P C 1.036 178.343 177.300 0.011 0.000 1.146 193 P CA 1.591 64.697 63.100 0.010 0.000 0.808 193 P CB -0.188 31.522 31.700 0.017 0.000 0.779 194 R N -1.833 118.674 120.500 0.011 0.000 2.312 194 R HA 0.287 4.627 4.340 -0.000 0.000 0.205 194 R C 1.282 177.586 176.300 0.007 0.000 0.904 194 R CA 0.078 56.188 56.100 0.015 0.000 1.052 194 R CB -0.075 30.229 30.300 0.007 0.000 1.014 194 R HN 0.268 nan 8.270 nan 0.000 0.503 195 M N 0.610 120.199 119.600 -0.018 0.000 2.409 195 M HA 0.349 4.829 4.480 -0.000 0.000 0.329 195 M C -0.696 175.578 176.300 -0.044 0.000 1.180 195 M CA -0.700 54.573 55.300 -0.045 0.000 1.053 195 M CB 2.269 34.803 32.600 -0.109 0.000 1.586 195 M HN -0.259 nan 8.290 nan 0.000 0.461 196 V N 3.159 123.072 119.914 -0.001 0.000 2.612 196 V HA 0.326 4.446 4.120 -0.000 0.000 0.301 196 V C -1.072 175.065 176.094 0.072 0.000 1.059 196 V CA -0.730 61.591 62.300 0.035 0.000 0.886 196 V CB 2.103 33.988 31.823 0.104 0.000 1.007 196 V HN 0.661 nan 8.190 nan 0.000 0.426 197 L N 5.116 126.334 121.223 -0.009 0.000 2.261 197 L HA 0.838 5.178 4.340 -0.000 0.000 0.289 197 L C 0.335 177.282 176.870 0.129 0.000 1.059 197 L CA 0.344 55.201 54.840 0.028 0.000 0.816 197 L CB 0.726 42.737 42.059 -0.080 0.000 1.191 197 L HN 0.817 nan 8.230 nan 0.000 0.431 198 A N 4.351 127.325 122.820 0.256 0.000 2.355 198 A HA 0.997 5.317 4.320 -0.000 0.000 0.324 198 A C -0.919 176.800 177.584 0.225 0.000 1.117 198 A CA -0.031 52.140 52.037 0.224 0.000 0.785 198 A CB 1.536 20.663 19.000 0.212 0.000 1.254 198 A HN 1.031 nan 8.150 nan 0.000 0.453 199 A N 0.092 122.993 122.820 0.136 0.000 2.547 199 A HA 0.889 5.209 4.320 -0.000 0.000 0.297 199 A C -0.600 177.021 177.584 0.062 0.000 1.056 199 A CA 0.133 52.236 52.037 0.111 0.000 0.688 199 A CB 1.257 20.314 19.000 0.096 0.000 1.282 199 A HN 2.538 nan 8.150 nan 0.000 0.400 200 A N 0.500 123.347 122.820 0.046 0.000 2.515 200 A HA 1.045 5.365 4.320 -0.000 0.000 0.298 200 A C 0.272 177.865 177.584 0.014 0.000 1.059 200 A CA 0.267 52.314 52.037 0.016 0.000 0.698 200 A CB 1.222 20.217 19.000 -0.009 0.000 1.289 200 A HN 2.905 nan 8.150 nan 0.000 0.404 201 G N -0.105 108.699 108.800 0.006 0.000 2.255 201 G HA2 0.465 4.425 3.960 -0.000 0.000 0.216 201 G HA3 0.465 4.425 3.960 -0.000 0.000 0.216 201 G C 0.265 175.169 174.900 0.006 0.000 1.307 201 G CA 0.040 45.142 45.100 0.004 0.000 1.162 201 G HN 1.902 nan 8.290 nan 0.000 0.494 202 G N 0.379 109.182 108.800 0.004 0.000 2.770 202 G HA2 0.577 4.537 3.960 -0.000 0.000 0.307 202 G HA3 0.577 4.537 3.960 -0.000 0.000 0.307 202 G C -0.250 174.658 174.900 0.012 0.000 0.863 202 G CA 0.072 45.175 45.100 0.006 0.000 1.595 202 G HN 0.784 nan 8.290 nan 0.000 0.496 203 I N 0.643 121.226 120.570 0.021 0.000 2.644 203 I HA 0.171 4.341 4.170 -0.000 0.000 0.291 203 I C -0.113 176.030 176.117 0.044 0.000 1.180 203 I CA -0.852 60.466 61.300 0.030 0.000 1.040 203 I CB 2.488 40.510 38.000 0.037 0.000 1.255 203 I HN 0.321 nan 8.210 nan 0.000 0.422 204 S N 3.652 119.377 115.700 0.040 0.000 2.455 204 S HA 0.088 4.558 4.470 -0.000 0.000 0.278 204 S C 1.143 175.788 174.600 0.074 0.000 1.216 204 S CA 0.024 58.256 58.200 0.053 0.000 1.055 204 S CB 0.148 63.367 63.200 0.031 0.000 0.939 204 S HN 0.699 nan 8.310 nan 0.000 0.494 205 H N 5.280 124.354 119.070 0.008 0.000 2.321 205 H HA -0.168 4.388 4.556 -0.000 0.000 0.295 205 H C 1.872 177.210 175.328 0.016 0.000 1.102 205 H CA 2.736 58.791 56.048 0.010 0.000 1.266 205 H CB -0.097 29.668 29.762 0.004 0.000 1.363 205 H HN 0.755 nan 8.280 nan 0.000 0.492 206 K N 0.394 120.754 120.400 -0.067 0.000 1.974 206 K HA -0.246 4.074 4.320 -0.000 0.000 0.229 206 K C 2.034 178.574 176.600 -0.100 0.000 1.038 206 K CA 2.060 58.280 56.287 -0.112 0.000 1.034 206 K CB -0.341 32.145 32.500 -0.023 0.000 0.742 206 K HN 0.490 nan 8.250 nan 0.000 0.446 207 E N 0.379 120.557 120.200 -0.036 0.000 2.277 207 E HA -0.292 4.058 4.350 -0.000 0.000 0.216 207 E C 1.947 178.537 176.600 -0.016 0.000 1.068 207 E CA 1.743 58.133 56.400 -0.016 0.000 0.866 207 E CB -0.335 29.367 29.700 0.002 0.000 0.749 207 E HN 0.322 nan 8.360 nan 0.000 0.465 208 L N 0.503 121.704 121.223 -0.035 0.000 1.948 208 L HA -0.132 4.208 4.340 -0.000 0.000 0.212 208 L C 2.377 179.227 176.870 -0.034 0.000 1.074 208 L CA 1.640 56.469 54.840 -0.017 0.000 0.753 208 L CB -1.015 41.040 42.059 -0.006 0.000 0.888 208 L HN 0.053 nan 8.230 nan 0.000 0.432 209 V N 0.455 120.284 119.914 -0.142 0.000 2.428 209 V HA -0.376 3.744 4.120 -0.000 0.000 0.255 209 V C 2.250 178.326 176.094 -0.030 0.000 1.080 209 V CA 2.478 64.705 62.300 -0.121 0.000 1.083 209 V CB -0.648 31.022 31.823 -0.255 0.000 0.665 209 V HN 0.647 nan 8.190 nan 0.000 0.461 210 D N 0.378 120.762 120.400 -0.027 0.000 2.077 210 D HA -0.133 4.507 4.640 -0.000 0.000 0.193 210 D C 2.173 178.508 176.300 0.059 0.000 0.989 210 D CA 1.816 55.821 54.000 0.008 0.000 0.831 210 D CB -0.399 40.401 40.800 0.001 0.000 0.979 210 D HN 0.559 nan 8.370 nan 0.000 0.449 211 A N 1.127 124.001 122.820 0.089 0.000 2.084 211 A HA -0.095 4.225 4.320 -0.000 0.000 0.221 211 A C 2.215 179.962 177.584 0.273 0.000 1.161 211 A CA 2.048 54.196 52.037 0.186 0.000 0.653 211 A CB -0.448 18.640 19.000 0.146 0.000 0.802 211 A HN 0.275 nan 8.150 nan 0.000 0.457 212 A N 0.037 122.978 122.820 0.202 0.000 1.854 212 A HA -0.094 4.226 4.320 -0.000 0.000 0.214 212 A C 2.189 179.928 177.584 0.258 0.000 1.192 212 A CA 1.272 53.484 52.037 0.291 0.000 0.611 212 A CB -0.471 18.625 19.000 0.161 0.000 0.832 212 A HN 0.523 nan 8.150 nan 0.000 0.442 213 R N -0.685 119.894 120.500 0.131 0.000 2.117 213 R HA -0.214 4.126 4.340 -0.000 0.000 0.243 213 R C 2.480 178.813 176.300 0.055 0.000 1.143 213 R CA 1.782 57.931 56.100 0.082 0.000 0.968 213 R CB -0.322 29.997 30.300 0.032 0.000 0.863 213 R HN 0.748 nan 8.270 nan 0.000 0.444 214 Q N -0.502 119.316 119.800 0.030 0.000 2.079 214 Q HA -0.159 4.181 4.340 -0.000 0.000 0.200 214 Q C 1.023 176.851 176.000 -0.288 0.000 0.974 214 Q CA 1.614 57.333 55.803 -0.140 0.000 0.840 214 Q CB 0.213 28.824 28.738 -0.212 0.000 0.898 214 Q HN 0.541 nan 8.270 nan 0.000 0.430 215 H N -2.632 116.413 119.070 -0.040 0.000 2.729 215 H HA 0.149 4.705 4.556 0.000 0.000 0.263 215 H C -0.087 175.092 175.328 -0.248 0.000 0.961 215 H CA 0.089 56.035 56.048 -0.170 0.000 1.217 215 H CB 0.444 30.037 29.762 -0.281 0.000 1.447 215 H HN 0.086 nan 8.280 nan 0.000 0.496 216 F N 2.207 122.224 119.950 0.112 0.000 2.873 216 F HA 0.117 4.644 4.527 -0.000 0.000 0.289 216 F C 0.552 176.371 175.800 0.033 0.000 1.206 216 F CA -0.611 57.426 58.000 0.062 0.000 1.401 216 F CB 0.107 39.138 39.000 0.052 0.000 0.996 216 F HN -0.021 nan 8.300 nan 0.000 0.511 217 S N 0.204 115.973 115.700 0.116 0.000 2.437 217 S HA 0.504 4.974 4.470 -0.000 0.000 0.304 217 S C 0.331 174.975 174.600 0.073 0.000 1.167 217 S CA -0.353 57.889 58.200 0.069 0.000 1.106 217 S CB 0.358 63.564 63.200 0.011 0.000 1.099 217 S HN 0.331 nan 8.310 nan 0.000 0.524 218 G N 1.757 110.606 108.800 0.082 0.000 2.498 218 G HA2 0.632 4.592 3.960 -0.000 0.000 0.312 218 G HA3 0.632 4.592 3.960 -0.000 0.000 0.312 218 G C -1.114 173.815 174.900 0.048 0.000 1.230 218 G CA -0.913 44.234 45.100 0.078 0.000 0.968 218 G HN 0.801 nan 8.290 nan 0.000 0.481 219 V N 0.708 120.663 119.914 0.068 0.000 2.495 219 V HA 0.593 4.713 4.120 -0.000 0.000 0.298 219 V C -0.002 176.133 176.094 0.068 0.000 1.031 219 V CA -0.939 61.372 62.300 0.018 0.000 0.871 219 V CB 1.532 33.389 31.823 0.057 0.000 0.988 219 V HN 0.905 nan 8.190 nan 0.000 0.432 220 S N 3.227 118.905 115.700 -0.036 0.000 2.577 220 S HA 0.613 5.083 4.470 -0.000 0.000 0.294 220 S C -0.016 174.581 174.600 -0.005 0.000 1.161 220 S CA -0.546 57.680 58.200 0.043 0.000 1.143 220 S CB 0.434 63.649 63.200 0.025 0.000 0.991 220 S HN 0.395 nan 8.310 nan 0.000 0.475 221 F N 2.777 122.746 119.950 0.032 0.000 2.103 221 F HA 0.093 4.620 4.527 -0.000 0.000 0.278 221 F C 2.212 178.052 175.800 0.067 0.000 1.176 221 F CA 0.743 58.768 58.000 0.041 0.000 1.116 221 F CB -1.179 37.842 39.000 0.034 0.000 1.030 221 F HN 0.552 nan 8.300 nan 0.000 0.498 222 T N -0.710 114.041 114.554 0.328 0.000 2.625 222 T HA -0.121 4.229 4.350 -0.000 0.000 0.357 222 T C 0.755 175.627 174.700 0.286 0.000 1.053 222 T CA 0.519 62.795 62.100 0.293 0.000 1.037 222 T CB -0.343 68.687 68.868 0.271 0.000 1.123 222 T HN 0.505 nan 8.240 nan 0.000 0.520 223 Y N -0.751 119.584 120.300 0.059 0.000 2.448 223 Y HA 0.309 4.859 4.550 0.000 0.000 0.289 223 Y C 2.366 178.292 175.900 0.044 0.000 1.114 223 Y CA -0.474 57.653 58.100 0.045 0.000 1.235 223 Y CB -0.259 38.222 38.460 0.035 0.000 1.045 223 Y HN 0.237 nan 8.280 nan 0.000 0.554 224 K N 1.678 121.675 120.400 -0.673 0.000 2.015 224 K HA -0.234 4.086 4.320 -0.000 0.000 0.216 224 K C 1.458 177.923 176.600 -0.225 0.000 1.052 224 K CA 2.293 58.225 56.287 -0.591 0.000 0.937 224 K CB -0.589 31.677 32.500 -0.391 0.000 0.719 224 K HN 0.600 nan 8.250 nan 0.000 0.446 225 E N 0.539 120.683 120.200 -0.092 0.000 2.510 225 E HA -0.142 4.208 4.350 -0.000 0.000 0.202 225 E C 0.538 177.133 176.600 -0.008 0.000 1.072 225 E CA 0.750 57.135 56.400 -0.024 0.000 0.883 225 E CB -0.013 29.710 29.700 0.039 0.000 0.818 225 E HN 0.265 nan 8.360 nan 0.000 0.548 226 D N -0.521 119.868 120.400 -0.018 0.000 2.433 226 D HA 0.176 4.816 4.640 -0.000 0.000 0.211 226 D C -0.534 175.768 176.300 0.003 0.000 1.114 226 D CA 0.011 54.017 54.000 0.011 0.000 0.837 226 D CB 0.688 41.515 40.800 0.045 0.000 0.984 226 D HN 0.115 nan 8.370 nan 0.000 0.505 227 A N 0.629 123.427 122.820 -0.037 0.000 2.288 227 A HA 0.523 4.843 4.320 -0.000 0.000 0.320 227 A C -0.346 177.236 177.584 -0.004 0.000 1.217 227 A CA -0.623 51.400 52.037 -0.024 0.000 0.840 227 A CB 1.258 20.215 19.000 -0.073 0.000 1.179 227 A HN 0.039 nan 8.150 nan 0.000 0.504 228 V N 5.967 125.897 119.914 0.027 0.000 2.356 228 V HA 0.358 4.478 4.120 -0.000 0.000 0.258 228 V C -1.796 174.340 176.094 0.071 0.000 1.065 228 V CA -1.851 60.481 62.300 0.054 0.000 0.935 228 V CB 0.509 32.372 31.823 0.067 0.000 1.061 228 V HN 0.838 nan 8.190 nan 0.000 0.484 229 P HA 0.092 nan 4.420 nan 0.000 0.260 229 P C -0.067 177.301 177.300 0.113 0.000 1.185 229 P CA 0.261 63.415 63.100 0.089 0.000 0.763 229 P CB 0.506 32.270 31.700 0.106 0.000 0.776 230 I N 3.400 124.015 120.570 0.075 0.000 2.575 230 I HA 0.106 4.276 4.170 -0.000 0.000 0.285 230 I C 1.103 177.242 176.117 0.036 0.000 1.085 230 I CA -0.660 60.676 61.300 0.061 0.000 1.403 230 I CB 0.532 38.561 38.000 0.048 0.000 1.409 230 I HN 0.228 nan 8.210 nan 0.000 0.557 231 L N 7.756 128.978 121.223 -0.002 0.000 2.326 231 L HA 0.324 4.664 4.340 -0.000 0.000 0.278 231 L C -1.743 175.097 176.870 -0.051 0.000 1.092 231 L CA -1.682 53.118 54.840 -0.067 0.000 0.810 231 L CB 0.818 42.763 42.059 -0.189 0.000 1.153 231 L HN 0.430 nan 8.230 nan 0.000 0.439 232 P HA 0.014 nan 4.420 nan 0.000 0.269 232 P C -0.470 176.802 177.300 -0.046 0.000 1.252 232 P CA -0.384 62.697 63.100 -0.031 0.000 0.780 232 P CB 0.397 32.084 31.700 -0.022 0.000 0.829 233 R N 3.299 123.785 120.500 -0.022 0.000 2.478 233 R HA -0.038 4.302 4.340 -0.000 0.000 0.281 233 R C -0.660 175.631 176.300 -0.016 0.000 0.939 233 R CA 0.318 56.410 56.100 -0.015 0.000 1.120 233 R CB -0.130 30.181 30.300 0.019 0.000 0.885 233 R HN 0.483 nan 8.270 nan 0.000 0.415 234 C N 5.550 124.823 119.300 -0.044 0.000 2.347 234 C HA 0.307 4.767 4.460 -0.000 0.000 0.353 234 C C 0.617 175.704 174.990 0.163 0.000 1.273 234 C CA -0.577 58.429 59.018 -0.019 0.000 1.861 234 C CB 0.494 28.081 27.740 -0.255 0.000 2.420 234 C HN 0.799 nan 8.230 nan 0.000 0.542 235 R N 2.902 123.523 120.500 0.201 0.000 2.267 235 R HA 0.275 4.615 4.340 -0.000 0.000 0.319 235 R C -0.739 175.774 176.300 0.355 0.000 1.067 235 R CA -0.301 55.942 56.100 0.239 0.000 0.936 235 R CB 0.332 30.712 30.300 0.133 0.000 1.006 235 R HN 0.667 nan 8.270 nan 0.000 0.452 236 F N 2.974 123.032 119.950 0.181 0.000 2.399 236 F HA 0.227 4.754 4.527 -0.000 0.000 0.342 236 F C -0.448 175.358 175.800 0.011 0.000 1.106 236 F CA 0.429 58.468 58.000 0.064 0.000 1.196 236 F CB 1.475 40.491 39.000 0.027 0.000 1.163 236 F HN 0.409 nan 8.300 nan 0.000 0.547 237 T N 5.032 119.130 114.554 -0.760 0.000 3.038 237 T HA 0.332 4.682 4.350 -0.000 0.000 0.344 237 T C 0.026 174.289 174.700 -0.729 0.000 1.054 237 T CA -0.561 61.220 62.100 -0.532 0.000 1.092 237 T CB 0.586 69.285 68.868 -0.282 0.000 1.031 237 T HN 0.941 nan 8.240 nan 0.000 0.482 238 G N 2.753 111.214 108.800 -0.566 0.000 2.192 238 G HA2 0.441 4.401 3.960 -0.000 0.000 0.258 238 G HA3 0.441 4.401 3.960 -0.000 0.000 0.258 238 G C 0.258 174.985 174.900 -0.287 0.000 1.185 238 G CA 0.309 45.223 45.100 -0.310 0.000 0.976 238 G HN 0.955 nan 8.290 nan 0.000 0.446 239 S N 1.196 116.762 115.700 -0.223 0.000 2.655 239 S HA 0.649 5.119 4.470 -0.000 0.000 0.273 239 S C -0.865 173.699 174.600 -0.060 0.000 1.177 239 S CA -0.476 57.531 58.200 -0.321 0.000 0.918 239 S CB 1.377 64.392 63.200 -0.307 0.000 1.217 239 S HN 1.029 nan 8.310 nan 0.000 0.492 240 E N 0.008 120.158 120.200 -0.083 0.000 2.433 240 E HA 0.818 5.168 4.350 -0.000 0.000 0.273 240 E C -1.443 175.122 176.600 -0.060 0.000 0.950 240 E CA -1.211 55.194 56.400 0.008 0.000 0.796 240 E CB 2.177 31.957 29.700 0.134 0.000 1.330 240 E HN 0.815 nan 8.360 nan 0.000 0.455 241 I N 0.491 121.021 120.570 -0.066 0.000 2.586 241 I HA 0.361 4.531 4.170 -0.000 0.000 0.288 241 I C -1.597 174.440 176.117 -0.134 0.000 1.147 241 I CA -0.665 60.553 61.300 -0.137 0.000 1.047 241 I CB 1.382 39.256 38.000 -0.209 0.000 1.244 241 I HN 0.546 nan 8.210 nan 0.000 0.429 242 R N 6.492 126.919 120.500 -0.122 0.000 2.337 242 R HA 0.625 4.965 4.340 -0.000 0.000 0.319 242 R C -0.683 175.557 176.300 -0.099 0.000 0.954 242 R CA -0.676 55.376 56.100 -0.080 0.000 0.840 242 R CB 1.897 32.178 30.300 -0.031 0.000 1.164 242 R HN 0.608 nan 8.270 nan 0.000 0.472 243 A N 4.158 126.928 122.820 -0.084 0.000 2.280 243 A HA 0.324 4.644 4.320 -0.000 0.000 0.320 243 A C -0.030 177.574 177.584 0.033 0.000 1.366 243 A CA -0.569 51.449 52.037 -0.032 0.000 0.938 243 A CB 0.325 19.363 19.000 0.063 0.000 1.157 243 A HN 0.716 nan 8.150 nan 0.000 0.536 244 R N 1.901 122.414 120.500 0.023 0.000 2.474 244 R HA 0.511 4.851 4.340 -0.000 0.000 0.295 244 R C -1.627 174.698 176.300 0.042 0.000 0.980 244 R CA -0.351 55.770 56.100 0.035 0.000 0.934 244 R CB 1.005 31.320 30.300 0.024 0.000 1.101 244 R HN 0.589 nan 8.270 nan 0.000 0.469 245 D N 2.735 123.165 120.400 0.049 0.000 2.362 245 D HA 0.078 4.718 4.640 -0.000 0.000 0.232 245 D C -0.627 175.702 176.300 0.048 0.000 1.329 245 D CA -0.350 53.678 54.000 0.046 0.000 0.944 245 D CB 1.000 41.830 40.800 0.051 0.000 1.471 245 D HN 0.535 nan 8.370 nan 0.000 0.533 246 D N 1.651 122.075 120.400 0.040 0.000 2.309 246 D HA -0.056 4.585 4.640 -0.000 0.000 0.212 246 D C 1.622 177.947 176.300 0.041 0.000 0.968 246 D CA 0.684 54.709 54.000 0.041 0.000 0.882 246 D CB 0.247 41.066 40.800 0.033 0.000 0.918 246 D HN 0.489 nan 8.370 nan 0.000 0.503 247 A N -0.038 122.805 122.820 0.038 0.000 2.276 247 A HA 0.139 4.459 4.320 -0.000 0.000 0.212 247 A C 0.763 178.371 177.584 0.041 0.000 1.230 247 A CA 0.001 52.059 52.037 0.036 0.000 0.844 247 A CB -0.246 18.772 19.000 0.030 0.000 0.860 247 A HN 0.134 nan 8.150 nan 0.000 0.486 248 L N 0.224 121.478 121.223 0.052 0.000 2.322 248 L HA 0.284 4.624 4.340 -0.000 0.000 0.279 248 L C -0.919 175.993 176.870 0.070 0.000 1.036 248 L CA -2.126 52.751 54.840 0.062 0.000 0.807 248 L CB 1.439 43.543 42.059 0.076 0.000 1.226 248 L HN 0.091 nan 8.230 nan 0.000 0.433 249 P HA -0.153 nan 4.420 nan 0.000 0.215 249 P C 0.168 177.521 177.300 0.089 0.000 1.163 249 P CA 1.600 64.739 63.100 0.066 0.000 0.894 249 P CB 0.086 31.814 31.700 0.046 0.000 0.791 250 V N -5.227 114.752 119.914 0.108 0.000 3.130 250 V HA 0.881 5.001 4.120 -0.000 0.000 0.310 250 V C -0.745 175.443 176.094 0.157 0.000 1.158 250 V CA -1.291 61.082 62.300 0.122 0.000 1.029 250 V CB 1.429 33.308 31.823 0.093 0.000 1.057 250 V HN 0.242 nan 8.190 nan 0.000 0.436 251 A N 1.220 124.114 122.820 0.124 0.000 2.306 251 A HA 0.808 5.128 4.320 -0.000 0.000 0.330 251 A C -0.405 177.223 177.584 0.073 0.000 1.146 251 A CA -0.624 51.500 52.037 0.145 0.000 0.827 251 A CB 0.638 19.700 19.000 0.104 0.000 1.178 251 A HN 1.041 nan 8.150 nan 0.000 0.490 252 H N 0.230 119.304 119.070 0.006 0.000 2.495 252 H HA 0.582 5.138 4.556 -0.000 0.000 0.348 252 H C -1.233 173.989 175.328 -0.176 0.000 1.113 252 H CA -0.495 55.522 56.048 -0.053 0.000 1.195 252 H CB 1.959 31.804 29.762 0.139 0.000 1.521 252 H HN 0.394 nan 8.280 nan 0.000 0.509 253 V N 1.573 121.249 119.914 -0.398 0.000 2.709 253 V HA 0.604 4.724 4.120 -0.000 0.000 0.308 253 V C -0.534 175.331 176.094 -0.382 0.000 1.062 253 V CA -0.818 61.198 62.300 -0.474 0.000 0.901 253 V CB 1.754 33.079 31.823 -0.830 0.000 1.003 253 V HN 0.916 nan 8.190 nan 0.000 0.425 254 A N 4.305 127.003 122.820 -0.204 0.000 2.398 254 A HA 0.933 5.253 4.320 -0.000 0.000 0.301 254 A C -1.622 175.840 177.584 -0.204 0.000 1.041 254 A CA -0.448 51.470 52.037 -0.197 0.000 0.711 254 A CB 1.589 20.381 19.000 -0.346 0.000 1.240 254 A HN 0.810 nan 8.150 nan 0.000 0.420 255 L N 1.720 122.752 121.223 -0.318 0.000 2.401 255 L HA 0.973 5.313 4.340 -0.000 0.000 0.266 255 L C -0.172 176.629 176.870 -0.116 0.000 0.991 255 L CA 0.214 54.874 54.840 -0.300 0.000 0.818 255 L CB 1.998 43.703 42.059 -0.590 0.000 1.321 255 L HN 1.425 nan 8.230 nan 0.000 0.413 256 A N 2.845 125.726 122.820 0.102 0.000 2.601 256 A HA 0.793 5.113 4.320 -0.000 0.000 0.291 256 A C -1.616 176.085 177.584 0.195 0.000 1.075 256 A CA -0.161 51.979 52.037 0.171 0.000 0.671 256 A CB 1.414 20.476 19.000 0.103 0.000 1.277 256 A HN 1.108 nan 8.150 nan 0.000 0.417 257 V N -1.336 118.605 119.914 0.045 0.000 2.815 257 V HA 0.727 4.847 4.120 -0.000 0.000 0.314 257 V C 0.176 175.997 176.094 -0.456 0.000 1.064 257 V CA -0.831 61.405 62.300 -0.108 0.000 0.952 257 V CB 1.485 33.198 31.823 -0.184 0.000 1.020 257 V HN 1.052 nan 8.190 nan 0.000 0.439 258 E N 1.143 120.722 120.200 -1.035 0.000 2.452 258 E HA 0.376 4.726 4.350 -0.000 0.000 0.261 258 E C 0.327 176.736 176.600 -0.317 0.000 0.987 258 E CA 0.428 56.233 56.400 -0.992 0.000 0.926 258 E CB 0.781 29.883 29.700 -0.996 0.000 0.934 258 E HN 1.109 nan 8.360 nan 0.000 0.452 259 G N 3.694 112.393 108.800 -0.168 0.000 2.434 259 G HA2 0.275 4.235 3.960 -0.000 0.000 0.330 259 G HA3 0.275 4.235 3.960 -0.000 0.000 0.330 259 G C -1.797 173.064 174.900 -0.065 0.000 1.155 259 G CA -1.045 43.972 45.100 -0.138 0.000 0.917 259 G HN 0.467 nan 8.290 nan 0.000 0.493 260 P HA 0.090 nan 4.420 nan 0.000 0.215 260 P C 0.809 178.116 177.300 0.013 0.000 1.157 260 P CA 1.508 64.609 63.100 0.000 0.000 0.859 260 P CB 0.269 31.932 31.700 -0.061 0.000 0.786 261 G N -1.290 107.470 108.800 -0.067 0.000 3.055 261 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.685 261 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.685 261 G C -0.036 174.848 174.900 -0.027 0.000 1.212 261 G CA -0.402 44.666 45.100 -0.053 0.000 0.822 261 G HN -0.036 nan 8.290 nan 0.000 0.610 262 W N 1.319 122.603 121.300 -0.028 0.000 2.213 262 W HA -0.229 4.431 4.660 -0.000 0.000 0.350 262 W C 2.962 179.496 176.519 0.024 0.000 1.467 262 W CA 3.708 60.952 57.345 -0.168 0.000 1.481 262 W CB -1.057 28.105 29.460 -0.497 0.000 1.055 262 W HN 1.429 nan 8.180 nan 0.000 0.473 263 A N 0.043 123.031 122.820 0.279 0.000 1.879 263 A HA -0.298 4.022 4.320 -0.000 0.000 0.222 263 A C 1.096 178.840 177.584 0.267 0.000 1.368 263 A CA 1.972 54.166 52.037 0.261 0.000 0.707 263 A CB -1.395 17.711 19.000 0.178 0.000 0.846 263 A HN 0.310 nan 8.150 nan 0.000 0.468 264 D N 0.069 120.584 120.400 0.192 0.000 2.752 264 D HA -0.003 4.637 4.640 -0.000 0.000 0.225 264 D C -1.697 174.720 176.300 0.195 0.000 1.104 264 D CA -0.114 53.984 54.000 0.163 0.000 0.832 264 D CB 0.598 41.467 40.800 0.115 0.000 1.161 264 D HN 0.123 nan 8.370 nan 0.000 0.505 265 P HA -0.014 nan 4.420 nan 0.000 0.237 265 P C 0.592 177.979 177.300 0.144 0.000 1.178 265 P CA 0.329 63.535 63.100 0.177 0.000 0.766 265 P CB 0.435 32.216 31.700 0.134 0.000 0.876 266 D N -0.703 119.763 120.400 0.109 0.000 2.149 266 D HA -0.098 4.542 4.640 -0.000 0.000 0.201 266 D C 1.663 177.965 176.300 0.002 0.000 0.972 266 D CA 0.691 54.725 54.000 0.057 0.000 0.835 266 D CB -0.612 40.227 40.800 0.065 0.000 0.966 266 D HN 0.105 nan 8.370 nan 0.000 0.476 267 N N 0.921 119.631 118.700 0.016 0.000 2.133 267 N HA -0.159 4.581 4.740 -0.000 0.000 0.193 267 N C 2.012 177.577 175.510 0.092 0.000 1.012 267 N CA 0.804 53.858 53.050 0.006 0.000 0.871 267 N CB -0.263 38.305 38.487 0.135 0.000 1.011 267 N HN 0.108 nan 8.380 nan 0.000 0.435 268 V N 1.376 121.371 119.914 0.135 0.000 2.215 268 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 268 V C 2.589 178.735 176.094 0.087 0.000 1.047 268 V CA 1.882 64.246 62.300 0.106 0.000 0.999 268 V CB -1.036 30.858 31.823 0.118 0.000 0.635 268 V HN 0.047 nan 8.190 nan 0.000 0.450 269 V N 0.193 120.143 119.914 0.061 0.000 2.236 269 V HA -0.378 3.742 4.120 -0.000 0.000 0.255 269 V C 2.393 178.505 176.094 0.030 0.000 1.068 269 V CA 2.634 64.960 62.300 0.043 0.000 1.044 269 V CB -0.928 30.911 31.823 0.026 0.000 0.653 269 V HN 0.480 nan 8.190 nan 0.000 0.448 270 L N -0.845 120.352 121.223 -0.044 0.000 2.034 270 L HA -0.317 4.023 4.340 -0.000 0.000 0.217 270 L C 2.516 179.423 176.870 0.061 0.000 1.077 270 L CA 2.485 57.304 54.840 -0.035 0.000 0.769 270 L CB -0.989 40.968 42.059 -0.170 0.000 0.890 270 L HN 0.460 nan 8.230 nan 0.000 0.435 271 H N -1.447 117.676 119.070 0.088 0.000 2.421 271 H HA -0.119 4.437 4.556 -0.000 0.000 0.298 271 H C 2.242 177.619 175.328 0.082 0.000 1.087 271 H CA 1.187 57.274 56.048 0.064 0.000 1.330 271 H CB 0.053 29.801 29.762 -0.024 0.000 1.388 271 H HN 0.052 nan 8.280 nan 0.000 0.526 272 V N 0.662 120.679 119.914 0.172 0.000 2.295 272 V HA -0.295 3.825 4.120 -0.000 0.000 0.246 272 V C 2.576 178.759 176.094 0.148 0.000 1.049 272 V CA 1.639 64.022 62.300 0.137 0.000 1.024 272 V CB -0.986 30.896 31.823 0.098 0.000 0.648 272 V HN 0.587 nan 8.190 nan 0.000 0.447 273 A N 0.276 123.186 122.820 0.151 0.000 1.849 273 A HA -0.337 3.983 4.320 -0.000 0.000 0.217 273 A C 2.030 179.744 177.584 0.216 0.000 1.202 273 A CA 2.450 54.596 52.037 0.181 0.000 0.629 273 A CB -1.198 17.928 19.000 0.211 0.000 0.834 273 A HN 0.652 nan 8.150 nan 0.000 0.447 274 N N -0.276 118.568 118.700 0.241 0.000 2.405 274 N HA -0.159 4.581 4.740 -0.000 0.000 0.189 274 N C 1.607 177.238 175.510 0.202 0.000 1.021 274 N CA 0.684 53.852 53.050 0.197 0.000 0.891 274 N CB -0.158 38.398 38.487 0.115 0.000 0.955 274 N HN 0.579 nan 8.380 nan 0.000 0.443 275 A N 0.498 123.439 122.820 0.201 0.000 1.975 275 A HA 0.040 4.360 4.320 -0.000 0.000 0.215 275 A C 2.009 179.656 177.584 0.104 0.000 1.170 275 A CA 0.363 52.521 52.037 0.202 0.000 0.656 275 A CB -0.112 19.035 19.000 0.244 0.000 0.821 275 A HN 0.164 nan 8.150 nan 0.000 0.449 276 I N -0.207 120.429 120.570 0.111 0.000 2.179 276 I HA -0.223 3.947 4.170 -0.000 0.000 0.242 276 I C 2.008 178.166 176.117 0.068 0.000 1.088 276 I CA 1.403 62.749 61.300 0.075 0.000 1.357 276 I CB -0.259 37.792 38.000 0.085 0.000 1.051 276 I HN 0.244 nan 8.210 nan 0.000 0.409 277 I N 0.250 120.883 120.570 0.104 0.000 3.059 277 I HA 0.021 4.191 4.170 -0.000 0.000 0.270 277 I C 1.755 177.988 176.117 0.193 0.000 1.238 277 I CA 0.384 61.739 61.300 0.092 0.000 1.478 277 I CB -0.861 37.177 38.000 0.063 0.000 1.097 277 I HN 0.392 nan 8.210 nan 0.000 0.455 278 G N 2.655 111.552 108.800 0.161 0.000 2.596 278 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.334 278 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.334 278 G C 0.183 175.225 174.900 0.237 0.000 1.351 278 G CA 0.595 45.783 45.100 0.147 0.000 0.965 278 G HN 0.597 nan 8.290 nan 0.000 0.533 279 R N -1.817 118.689 120.500 0.010 0.000 2.707 279 R HA 0.674 5.014 4.340 -0.000 0.000 0.272 279 R C -1.410 174.434 176.300 -0.760 0.000 1.011 279 R CA -1.046 54.832 56.100 -0.370 0.000 0.893 279 R CB 1.652 31.917 30.300 -0.059 0.000 1.233 279 R HN 1.104 nan 8.270 nan 0.000 0.464 280 Y N 0.846 120.211 120.300 -1.558 0.000 2.605 280 Y HA 0.582 5.132 4.550 -0.000 0.000 0.343 280 Y C -1.892 173.387 175.900 -1.035 0.000 1.036 280 Y CA -0.745 56.448 58.100 -1.511 0.000 1.065 280 Y CB 2.589 40.360 38.460 -1.148 0.000 1.288 280 Y HN 0.974 nan 8.280 nan 0.000 0.481 281 D N 2.429 121.504 120.400 -2.209 0.000 2.711 281 D HA 0.236 4.876 4.640 -0.000 0.000 0.204 281 D C 0.071 175.857 176.300 -0.856 0.000 1.257 281 D CA -0.536 52.817 54.000 -1.078 0.000 0.808 281 D CB 1.208 41.908 40.800 -0.167 0.000 1.780 281 D HN 0.495 nan 8.370 nan 0.000 0.537 282 R N 1.354 121.515 120.500 -0.564 0.000 2.386 282 R HA -0.281 4.059 4.340 -0.000 0.000 0.252 282 R C 1.839 178.134 176.300 -0.008 0.000 1.058 282 R CA 2.660 58.670 56.100 -0.149 0.000 0.938 282 R CB -2.214 28.101 30.300 0.024 0.000 0.931 282 R HN 0.790 nan 8.270 nan 0.000 0.455 283 T N -2.105 112.476 114.554 0.044 0.000 2.995 283 T HA -0.025 4.325 4.350 -0.000 0.000 0.269 283 T C 0.864 175.638 174.700 0.123 0.000 1.091 283 T CA -0.106 62.036 62.100 0.070 0.000 1.128 283 T CB -0.308 68.567 68.868 0.011 0.000 0.891 283 T HN -0.011 nan 8.240 nan 0.000 0.492 284 F N 2.473 122.353 119.950 -0.116 0.000 2.623 284 F HA 0.369 4.896 4.527 -0.000 0.000 0.386 284 F C 1.769 177.584 175.800 0.025 0.000 1.068 284 F CA 0.101 58.079 58.000 -0.038 0.000 1.265 284 F CB 0.094 39.088 39.000 -0.010 0.000 1.026 284 F HN 0.167 nan 8.300 nan 0.000 0.568 285 G N 2.245 111.135 108.800 0.150 0.000 2.623 285 G HA2 0.011 3.971 3.960 -0.000 0.000 0.214 285 G HA3 0.011 3.971 3.960 -0.000 0.000 0.214 285 G C 1.720 176.704 174.900 0.140 0.000 1.138 285 G CA 0.464 45.633 45.100 0.115 0.000 0.794 285 G HN 0.906 nan 8.290 nan 0.000 0.535 286 G N 0.805 109.715 108.800 0.185 0.000 2.440 286 G HA2 0.220 4.180 3.960 -0.000 0.000 0.218 286 G HA3 0.220 4.180 3.960 -0.000 0.000 0.218 286 G C 1.435 176.420 174.900 0.141 0.000 1.154 286 G CA 0.915 46.117 45.100 0.171 0.000 0.767 286 G HN 1.237 nan 8.290 nan 0.000 0.552 287 G N 0.883 109.773 108.800 0.150 0.000 2.581 287 G HA2 -0.427 3.533 3.960 -0.000 0.000 0.291 287 G HA3 -0.427 3.533 3.960 -0.000 0.000 0.291 287 G C 1.182 176.028 174.900 -0.090 0.000 1.277 287 G CA 1.717 46.844 45.100 0.045 0.000 0.959 287 G HN 1.125 nan 8.290 nan 0.000 0.554 288 K N -0.712 119.565 120.400 -0.204 0.000 2.385 288 K HA -0.258 4.062 4.320 -0.000 0.000 0.202 288 K C 1.681 178.099 176.600 -0.303 0.000 1.044 288 K CA 2.532 58.632 56.287 -0.312 0.000 0.933 288 K CB -0.266 31.995 32.500 -0.398 0.000 0.744 288 K HN 0.652 nan 8.250 nan 0.000 0.479 289 H N 0.336 119.381 119.070 -0.042 0.000 2.562 289 H HA 0.238 4.794 4.556 -0.000 0.000 0.267 289 H C 0.638 175.950 175.328 -0.026 0.000 0.959 289 H CA -0.185 55.845 56.048 -0.031 0.000 1.204 289 H CB -0.071 29.684 29.762 -0.012 0.000 1.430 289 H HN 0.078 nan 8.280 nan 0.000 0.545 290 L N 0.879 122.149 121.223 0.080 0.000 2.586 290 L HA -0.168 4.172 4.340 -0.000 0.000 0.307 290 L C 1.427 178.311 176.870 0.023 0.000 1.274 290 L CA 0.274 55.144 54.840 0.050 0.000 0.857 290 L CB 0.365 42.431 42.059 0.011 0.000 1.099 290 L HN 0.089 nan 8.230 nan 0.000 0.525 291 S N -0.552 115.159 115.700 0.018 0.000 2.501 291 S HA -0.048 4.422 4.470 -0.000 0.000 0.220 291 S C 0.775 175.369 174.600 -0.010 0.000 0.997 291 S CA 0.249 58.450 58.200 0.003 0.000 0.919 291 S CB 0.165 63.367 63.200 0.003 0.000 0.778 291 S HN 0.679 nan 8.310 nan 0.000 0.523 292 S N 2.184 117.878 115.700 -0.010 0.000 2.430 292 S HA 0.200 4.670 4.470 -0.000 0.000 0.282 292 S C 1.243 175.824 174.600 -0.031 0.000 1.186 292 S CA -0.663 57.536 58.200 -0.001 0.000 1.060 292 S CB 0.237 63.465 63.200 0.046 0.000 0.966 292 S HN 0.309 nan 8.310 nan 0.000 0.501 293 R N 2.634 123.103 120.500 -0.051 0.000 2.168 293 R HA -0.211 4.129 4.340 -0.000 0.000 0.242 293 R C 2.066 178.283 176.300 -0.139 0.000 1.123 293 R CA 2.039 58.084 56.100 -0.092 0.000 0.928 293 R CB -0.959 29.283 30.300 -0.097 0.000 0.873 293 R HN 0.672 nan 8.270 nan 0.000 0.434 294 L N 0.830 121.944 121.223 -0.181 0.000 2.081 294 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 294 L C 2.337 179.114 176.870 -0.155 0.000 1.080 294 L CA 2.064 56.719 54.840 -0.308 0.000 0.754 294 L CB -0.600 41.077 42.059 -0.637 0.000 0.893 294 L HN 0.270 nan 8.230 nan 0.000 0.433 295 A N -0.544 122.294 122.820 0.031 0.000 1.858 295 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 295 A C 2.454 179.823 177.584 -0.358 0.000 1.190 295 A CA 2.021 54.010 52.037 -0.080 0.000 0.617 295 A CB -1.290 17.660 19.000 -0.083 0.000 0.827 295 A HN 0.593 nan 8.150 nan 0.000 0.443 296 A N 0.331 123.006 122.820 -0.243 0.000 1.848 296 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 296 A C 2.150 179.538 177.584 -0.327 0.000 1.220 296 A CA 1.879 53.760 52.037 -0.261 0.000 0.645 296 A CB -1.147 17.748 19.000 -0.174 0.000 0.842 296 A HN 0.570 nan 8.150 nan 0.000 0.451 297 L N -0.836 120.219 121.223 -0.280 0.000 2.021 297 L HA -0.312 4.028 4.340 -0.000 0.000 0.215 297 L C 3.039 179.711 176.870 -0.331 0.000 1.074 297 L CA 1.644 56.303 54.840 -0.303 0.000 0.760 297 L CB -1.270 40.697 42.059 -0.152 0.000 0.889 297 L HN 0.493 nan 8.230 nan 0.000 0.433 298 A N -0.062 122.569 122.820 -0.316 0.000 1.940 298 A HA -0.209 4.111 4.320 -0.000 0.000 0.221 298 A C 2.390 179.740 177.584 -0.390 0.000 1.190 298 A CA 2.524 54.368 52.037 -0.322 0.000 0.647 298 A CB -0.992 17.815 19.000 -0.321 0.000 0.821 298 A HN 0.247 nan 8.150 nan 0.000 0.457 299 V N -0.777 118.824 119.914 -0.522 0.000 2.273 299 V HA -0.205 3.915 4.120 -0.000 0.000 0.242 299 V C 2.442 178.348 176.094 -0.313 0.000 1.035 299 V CA 2.040 64.092 62.300 -0.413 0.000 1.013 299 V CB -0.696 30.878 31.823 -0.414 0.000 0.652 299 V HN 0.700 nan 8.190 nan 0.000 0.452 300 E N -0.333 119.618 120.200 -0.415 0.000 2.086 300 E HA -0.262 4.088 4.350 -0.000 0.000 0.205 300 E C 1.654 177.986 176.600 -0.446 0.000 1.027 300 E CA 1.826 57.922 56.400 -0.508 0.000 0.830 300 E CB -0.085 29.126 29.700 -0.816 0.000 0.751 300 E HN 0.700 nan 8.360 nan 0.000 0.456 301 H N -0.379 118.615 119.070 -0.127 0.000 2.519 301 H HA 0.173 4.729 4.556 0.000 0.000 0.289 301 H C -0.099 175.164 175.328 -0.108 0.000 1.040 301 H CA 0.171 56.154 56.048 -0.108 0.000 1.165 301 H CB 0.451 30.149 29.762 -0.106 0.000 1.462 301 H HN 0.017 nan 8.280 nan 0.000 0.555 302 K N 0.729 121.091 120.400 -0.064 0.000 3.156 302 K HA -0.187 4.133 4.320 -0.000 0.000 0.266 302 K C 1.035 177.591 176.600 -0.074 0.000 0.966 302 K CA 0.049 56.295 56.287 -0.068 0.000 0.719 302 K CB -2.004 30.464 32.500 -0.054 0.000 1.333 302 K HN 0.350 nan 8.250 nan 0.000 0.468 303 L N -1.647 119.526 121.223 -0.084 0.000 1.948 303 L HA -0.159 4.181 4.340 -0.000 0.000 0.212 303 L C 1.631 178.437 176.870 -0.106 0.000 1.074 303 L CA 1.882 56.658 54.840 -0.106 0.000 0.753 303 L CB -0.449 41.517 42.059 -0.155 0.000 0.888 303 L HN 0.668 nan 8.230 nan 0.000 0.432 304 C N -4.038 115.234 119.300 -0.047 0.000 2.913 304 C HA 0.407 4.867 4.460 -0.000 0.000 0.322 304 C C 1.663 176.679 174.990 0.043 0.000 1.292 304 C CA -0.913 58.115 59.018 0.017 0.000 1.649 304 C CB 1.290 29.102 27.740 0.120 0.000 2.139 304 C HN 0.301 nan 8.230 nan 0.000 0.475 305 H N 0.632 119.747 119.070 0.075 0.000 2.512 305 H HA 0.189 4.745 4.556 -0.000 0.000 0.279 305 H C 0.828 176.128 175.328 -0.046 0.000 0.999 305 H CA 1.788 57.849 56.048 0.022 0.000 1.283 305 H CB 0.409 30.168 29.762 -0.006 0.000 1.421 305 H HN 0.960 nan 8.280 nan 0.000 0.554 306 S N -0.571 115.202 115.700 0.122 0.000 2.680 306 S HA 0.380 4.850 4.470 -0.000 0.000 0.284 306 S C -1.383 173.302 174.600 0.142 0.000 1.055 306 S CA -1.066 57.127 58.200 -0.012 0.000 0.849 306 S CB 1.043 64.231 63.200 -0.021 0.000 1.068 306 S HN 0.182 nan 8.310 nan 0.000 0.453 307 F N -0.383 119.607 119.950 0.067 0.000 2.654 307 F HA 0.882 5.409 4.527 0.000 0.000 0.308 307 F C -1.482 174.394 175.800 0.127 0.000 1.108 307 F CA -0.761 57.304 58.000 0.108 0.000 0.957 307 F CB 1.299 40.330 39.000 0.052 0.000 1.309 307 F HN 0.991 nan 8.300 nan 0.000 0.446 308 Q N 0.840 120.997 119.800 0.595 0.000 2.391 308 Q HA 0.623 4.963 4.340 -0.000 0.000 0.279 308 Q C -1.495 174.852 176.000 0.578 0.000 1.028 308 Q CA -1.027 55.059 55.803 0.472 0.000 0.836 308 Q CB 2.329 31.271 28.738 0.339 0.000 1.414 308 Q HN 0.879 nan 8.270 nan 0.000 0.397 309 T N -0.470 114.368 114.554 0.473 0.000 2.918 309 T HA 0.805 5.155 4.350 -0.000 0.000 0.283 309 T C -0.356 174.612 174.700 0.446 0.000 1.001 309 T CA -0.533 61.809 62.100 0.404 0.000 1.041 309 T CB 0.568 69.583 68.868 0.245 0.000 1.028 309 T HN 0.691 nan 8.240 nan 0.000 0.511 310 F N -0.655 119.298 119.950 0.005 0.000 2.652 310 F HA 0.612 5.139 4.527 -0.000 0.000 0.320 310 F C -1.384 174.304 175.800 -0.188 0.000 1.115 310 F CA -1.424 56.578 58.000 0.003 0.000 1.053 310 F CB 0.961 40.056 39.000 0.157 0.000 1.297 310 F HN 0.556 nan 8.300 nan 0.000 0.471 311 N N 2.363 120.961 118.700 -0.171 0.000 2.886 311 N HA 0.226 4.966 4.740 -0.000 0.000 0.285 311 N C -1.166 174.291 175.510 -0.087 0.000 1.706 311 N CA -0.168 52.704 53.050 -0.298 0.000 0.904 311 N CB 0.728 38.956 38.487 -0.432 0.000 1.224 311 N HN 0.716 nan 8.380 nan 0.000 0.488 312 T N 1.165 115.758 114.554 0.064 0.000 2.793 312 T HA 0.104 4.454 4.350 -0.000 0.000 0.289 312 T C 0.113 174.701 174.700 -0.186 0.000 0.956 312 T CA 0.503 62.627 62.100 0.039 0.000 1.177 312 T CB 0.117 69.159 68.868 0.290 0.000 0.897 312 T HN 0.234 nan 8.240 nan 0.000 0.533 313 S N 2.441 117.820 115.700 -0.536 0.000 2.651 313 S HA 0.736 5.206 4.470 -0.000 0.000 0.291 313 S C -0.943 173.127 174.600 -0.882 0.000 1.141 313 S CA -0.631 57.055 58.200 -0.857 0.000 1.027 313 S CB 0.758 62.961 63.200 -1.662 0.000 1.043 313 S HN 0.634 nan 8.310 nan 0.000 0.530 314 Y N -0.560 119.497 120.300 -0.405 0.000 2.655 314 Y HA 0.204 4.754 4.550 0.000 0.000 0.336 314 Y C 1.637 177.674 175.900 0.229 0.000 1.154 314 Y CA -0.833 57.325 58.100 0.097 0.000 1.055 314 Y CB 1.125 39.624 38.460 0.065 0.000 1.295 314 Y HN 0.729 nan 8.280 nan 0.000 0.465 315 S N -0.074 115.982 115.700 0.594 0.000 2.380 315 S HA -0.284 4.186 4.470 -0.000 0.000 0.229 315 S C 1.034 175.777 174.600 0.239 0.000 1.050 315 S CA 2.289 60.726 58.200 0.395 0.000 1.100 315 S CB -0.366 62.972 63.200 0.230 0.000 0.984 315 S HN 0.881 nan 8.310 nan 0.000 0.434 316 D N -0.568 119.927 120.400 0.158 0.000 2.423 316 D HA 0.191 4.831 4.640 -0.000 0.000 0.212 316 D C 1.189 177.546 176.300 0.094 0.000 1.060 316 D CA 0.709 54.768 54.000 0.099 0.000 0.872 316 D CB 0.049 40.878 40.800 0.048 0.000 1.012 316 D HN 0.485 nan 8.370 nan 0.000 0.503 317 T N -1.282 113.339 114.554 0.112 0.000 2.572 317 T HA 0.650 5.000 4.350 -0.000 0.000 0.244 317 T C -0.720 174.097 174.700 0.195 0.000 0.860 317 T CA 0.171 62.360 62.100 0.148 0.000 1.125 317 T CB 1.536 70.495 68.868 0.151 0.000 1.491 317 T HN 0.308 nan 8.240 nan 0.000 0.532 318 G N -0.226 108.767 108.800 0.322 0.000 2.356 318 G HA2 0.513 4.473 3.960 -0.000 0.000 0.294 318 G HA3 0.513 4.473 3.960 -0.000 0.000 0.294 318 G C -2.264 172.828 174.900 0.321 0.000 1.423 318 G CA -0.651 44.618 45.100 0.282 0.000 0.806 318 G HN 0.730 nan 8.290 nan 0.000 0.527 319 L N 0.982 122.338 121.223 0.222 0.000 2.514 319 L HA 0.358 4.698 4.340 -0.000 0.000 0.257 319 L C -1.190 175.615 176.870 -0.109 0.000 1.101 319 L CA -0.402 54.521 54.840 0.139 0.000 0.911 319 L CB 1.359 43.629 42.059 0.352 0.000 1.162 319 L HN 0.531 nan 8.230 nan 0.000 0.477 320 F N 2.349 122.096 119.950 -0.338 0.000 2.411 320 F HA 0.701 5.228 4.527 0.000 0.000 0.355 320 F C 0.688 176.227 175.800 -0.434 0.000 1.117 320 F CA 0.552 58.270 58.000 -0.470 0.000 1.139 320 F CB 1.187 39.951 39.000 -0.394 0.000 1.120 320 F HN 0.399 nan 8.300 nan 0.000 0.493 321 G N 4.391 112.633 108.800 -0.931 0.000 2.562 321 G HA2 0.459 4.419 3.960 -0.000 0.000 0.190 321 G HA3 0.459 4.419 3.960 -0.000 0.000 0.190 321 G C -1.668 173.210 174.900 -0.037 0.000 1.196 321 G CA -0.149 44.855 45.100 -0.159 0.000 0.986 321 G HN 0.894 nan 8.290 nan 0.000 0.512 322 F N -0.746 119.453 119.950 0.414 0.000 2.725 322 F HA 0.772 5.299 4.527 0.000 0.000 0.309 322 F C -1.506 174.506 175.800 0.355 0.000 1.132 322 F CA -1.344 56.924 58.000 0.447 0.000 0.957 322 F CB 1.444 40.453 39.000 0.016 0.000 1.286 322 F HN 0.768 nan 8.300 nan 0.000 0.440 323 H N 3.017 122.381 119.070 0.490 0.000 2.782 323 H HA 0.646 5.202 4.556 -0.000 0.000 0.347 323 H C -2.181 173.333 175.328 0.310 0.000 1.038 323 H CA -0.784 55.361 56.048 0.162 0.000 1.255 323 H CB 2.012 31.716 29.762 -0.098 0.000 1.623 323 H HN 0.800 nan 8.280 nan 0.000 0.525 324 F N 2.702 122.447 119.950 -0.343 0.000 2.588 324 F HA 0.660 5.187 4.527 -0.000 0.000 0.314 324 F C -1.881 173.640 175.800 -0.465 0.000 1.069 324 F CA -1.058 56.770 58.000 -0.285 0.000 0.931 324 F CB 1.064 40.042 39.000 -0.038 0.000 1.260 324 F HN 0.100 nan 8.300 nan 0.000 0.465 325 V N 2.043 121.908 119.914 -0.082 0.000 2.531 325 V HA 0.935 5.055 4.120 -0.000 0.000 0.301 325 V C -0.267 175.897 176.094 0.116 0.000 1.034 325 V CA -0.295 61.875 62.300 -0.217 0.000 0.865 325 V CB 0.605 32.172 31.823 -0.426 0.000 0.995 325 V HN 1.331 nan 8.190 nan 0.000 0.424 326 A N 2.983 125.897 122.820 0.157 0.000 2.588 326 A HA 0.695 5.015 4.320 -0.000 0.000 0.290 326 A C -1.045 176.630 177.584 0.152 0.000 1.136 326 A CA -0.766 51.374 52.037 0.171 0.000 0.681 326 A CB 1.154 20.231 19.000 0.129 0.000 1.282 326 A HN 0.676 nan 8.150 nan 0.000 0.421 327 D N 1.850 122.298 120.400 0.079 0.000 2.423 327 D HA 0.137 4.777 4.640 -0.000 0.000 0.238 327 D C -1.161 175.184 176.300 0.074 0.000 1.142 327 D CA -0.439 53.611 54.000 0.083 0.000 0.884 327 D CB 0.919 41.736 40.800 0.027 0.000 1.199 327 D HN 0.305 nan 8.370 nan 0.000 0.438 328 P HA -0.171 nan 4.420 nan 0.000 0.217 328 P C 1.144 178.472 177.300 0.047 0.000 1.148 328 P CA 1.098 64.237 63.100 0.065 0.000 0.834 328 P CB 0.280 32.013 31.700 0.056 0.000 0.783 329 L N -0.318 120.923 121.223 0.031 0.000 2.688 329 L HA 0.124 4.464 4.340 -0.000 0.000 0.234 329 L C 1.573 178.440 176.870 -0.004 0.000 1.192 329 L CA 0.516 55.363 54.840 0.011 0.000 0.984 329 L CB -0.442 41.619 42.059 0.004 0.000 1.232 329 L HN 0.129 nan 8.230 nan 0.000 0.465 330 S N -3.201 112.501 115.700 0.003 0.000 2.661 330 S HA 0.156 4.626 4.470 -0.000 0.000 0.275 330 S C 1.480 176.070 174.600 -0.015 0.000 1.075 330 S CA -0.358 57.827 58.200 -0.025 0.000 1.251 330 S CB -0.027 63.146 63.200 -0.045 0.000 1.167 330 S HN 0.196 nan 8.310 nan 0.000 0.648 331 I N 2.675 123.277 120.570 0.054 0.000 2.141 331 I HA -0.347 3.823 4.170 -0.000 0.000 0.243 331 I C 2.500 178.661 176.117 0.073 0.000 1.035 331 I CA 2.342 63.731 61.300 0.148 0.000 1.302 331 I CB -0.825 37.288 38.000 0.187 0.000 1.006 331 I HN 0.354 nan 8.210 nan 0.000 0.413 332 D N 1.136 121.559 120.400 0.039 0.000 2.119 332 D HA -0.219 4.421 4.640 -0.000 0.000 0.199 332 D C 1.814 178.107 176.300 -0.011 0.000 0.987 332 D CA 1.911 55.922 54.000 0.019 0.000 0.858 332 D CB -0.201 40.592 40.800 -0.013 0.000 1.008 332 D HN 0.239 nan 8.370 nan 0.000 0.450 333 D N -0.451 119.919 120.400 -0.050 0.000 2.248 333 D HA -0.270 4.370 4.640 -0.000 0.000 0.189 333 D C 1.998 178.272 176.300 -0.043 0.000 1.011 333 D CA 1.483 55.459 54.000 -0.039 0.000 0.868 333 D CB -0.528 40.218 40.800 -0.089 0.000 0.931 333 D HN 0.260 nan 8.370 nan 0.000 0.449 334 M N 0.421 119.907 119.600 -0.191 0.000 2.180 334 M HA -0.229 4.251 4.480 -0.000 0.000 0.260 334 M C 2.216 178.193 176.300 -0.538 0.000 1.071 334 M CA 1.604 56.635 55.300 -0.449 0.000 1.096 334 M CB -0.800 31.381 32.600 -0.697 0.000 1.276 334 M HN 0.053 nan 8.290 nan 0.000 0.426 335 M N -0.066 119.262 119.600 -0.453 0.000 2.204 335 M HA -0.267 4.213 4.480 -0.000 0.000 0.255 335 M C 1.934 178.140 176.300 -0.156 0.000 1.073 335 M CA 2.336 57.537 55.300 -0.166 0.000 1.084 335 M CB -1.259 31.434 32.600 0.154 0.000 1.289 335 M HN 0.495 nan 8.290 nan 0.000 0.419 336 F N 0.494 120.331 119.950 -0.189 0.000 2.032 336 F HA -0.358 4.169 4.527 -0.000 0.000 0.297 336 F C 2.345 178.015 175.800 -0.216 0.000 1.125 336 F CA 2.389 60.288 58.000 -0.167 0.000 1.202 336 F CB -1.262 37.649 39.000 -0.149 0.000 0.958 336 F HN 0.388 nan 8.300 nan 0.000 0.491 337 C N 0.717 119.757 119.300 -0.433 0.000 2.413 337 C HA -0.117 4.343 4.460 -0.000 0.000 0.276 337 C C 3.096 177.733 174.990 -0.589 0.000 1.248 337 C CA 0.975 59.671 59.018 -0.536 0.000 1.742 337 C CB -2.087 25.453 27.740 -0.333 0.000 2.017 337 C HN 0.714 nan 8.230 nan 0.000 0.481 338 A N 0.691 123.114 122.820 -0.660 0.000 1.837 338 A HA -0.281 4.039 4.320 -0.000 0.000 0.216 338 A C 2.078 179.259 177.584 -0.673 0.000 1.210 338 A CA 1.977 53.475 52.037 -0.898 0.000 0.632 338 A CB -1.024 17.215 19.000 -1.269 0.000 0.843 338 A HN 0.719 nan 8.150 nan 0.000 0.448 339 Q N -0.779 118.766 119.800 -0.424 0.000 2.242 339 Q HA -0.207 4.133 4.340 -0.000 0.000 0.211 339 Q C 2.070 177.985 176.000 -0.142 0.000 0.992 339 Q CA 1.264 56.987 55.803 -0.134 0.000 0.889 339 Q CB -0.553 28.168 28.738 -0.028 0.000 0.913 339 Q HN 0.747 nan 8.270 nan 0.000 0.422 340 G N 1.251 109.828 108.800 -0.371 0.000 2.433 340 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.216 340 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.216 340 G C 1.228 176.021 174.900 -0.179 0.000 1.186 340 G CA 0.606 45.496 45.100 -0.350 0.000 0.779 340 G HN 0.202 nan 8.290 nan 0.000 0.543 341 E N 0.283 120.345 120.200 -0.230 0.000 2.070 341 E HA -0.163 4.187 4.350 -0.000 0.000 0.197 341 E C 2.138 178.791 176.600 0.088 0.000 1.004 341 E CA 0.880 57.206 56.400 -0.124 0.000 0.805 341 E CB -0.465 29.095 29.700 -0.234 0.000 0.744 341 E HN 0.564 nan 8.360 nan 0.000 0.451 342 W N 0.790 122.059 121.300 -0.051 0.000 2.315 342 W HA -0.166 4.494 4.660 0.000 0.000 0.323 342 W C 2.314 178.858 176.519 0.042 0.000 1.233 342 W CA 0.990 58.366 57.345 0.053 0.000 1.267 342 W CB -0.954 28.581 29.460 0.125 0.000 1.160 342 W HN 0.108 nan 8.180 nan 0.000 0.474 343 M N -0.464 119.295 119.600 0.265 0.000 2.073 343 M HA -0.231 4.249 4.480 -0.000 0.000 0.258 343 M C 2.095 178.479 176.300 0.139 0.000 1.070 343 M CA 1.695 57.102 55.300 0.179 0.000 1.103 343 M CB -1.871 30.782 32.600 0.088 0.000 1.321 343 M HN 0.046 nan 8.290 nan 0.000 0.405 344 R N 0.076 120.615 120.500 0.064 0.000 2.117 344 R HA -0.147 4.193 4.340 -0.000 0.000 0.243 344 R C 2.264 178.604 176.300 0.066 0.000 1.143 344 R CA 1.257 57.376 56.100 0.031 0.000 0.968 344 R CB -0.307 29.980 30.300 -0.021 0.000 0.863 344 R HN 0.350 nan 8.270 nan 0.000 0.444 345 L N -0.655 120.634 121.223 0.109 0.000 2.017 345 L HA -0.261 4.079 4.340 -0.000 0.000 0.208 345 L C 2.285 179.208 176.870 0.087 0.000 1.073 345 L CA 1.179 56.084 54.840 0.109 0.000 0.745 345 L CB -0.292 41.865 42.059 0.164 0.000 0.894 345 L HN 0.380 nan 8.230 nan 0.000 0.432 346 C N -1.065 118.303 119.300 0.112 0.000 2.539 346 C HA -0.006 4.454 4.460 -0.000 0.000 0.271 346 C C 2.336 177.380 174.990 0.090 0.000 1.412 346 C CA 0.999 60.079 59.018 0.105 0.000 1.729 346 C CB -1.478 26.384 27.740 0.203 0.000 1.739 346 C HN 0.703 nan 8.230 nan 0.000 0.570 347 T N -3.768 110.840 114.554 0.090 0.000 3.048 347 T HA 0.066 4.416 4.350 -0.000 0.000 0.254 347 T C 1.017 175.740 174.700 0.039 0.000 0.942 347 T CA 0.859 63.002 62.100 0.072 0.000 0.931 347 T CB -0.261 68.672 68.868 0.108 0.000 1.220 347 T HN 0.416 nan 8.240 nan 0.000 0.503 348 S N 0.813 116.530 115.700 0.028 0.000 3.073 348 S HA 0.290 4.760 4.470 -0.000 0.000 0.252 348 S C 0.039 174.647 174.600 0.013 0.000 0.953 348 S CA -0.442 57.765 58.200 0.012 0.000 1.105 348 S CB -0.179 63.017 63.200 -0.008 0.000 1.070 348 S HN 0.267 nan 8.310 nan 0.000 0.574 349 T N 4.172 118.740 114.554 0.024 0.000 2.934 349 T HA 0.347 4.697 4.350 -0.000 0.000 0.306 349 T C 0.748 175.460 174.700 0.020 0.000 1.042 349 T CA 0.815 62.930 62.100 0.026 0.000 1.145 349 T CB 0.747 69.638 68.868 0.039 0.000 0.982 349 T HN 0.716 nan 8.240 nan 0.000 0.544 350 T N 0.451 115.016 114.554 0.018 0.000 2.923 350 T HA 0.399 4.749 4.350 -0.000 0.000 0.281 350 T C 1.124 175.835 174.700 0.019 0.000 0.995 350 T CA -0.967 61.142 62.100 0.015 0.000 0.985 350 T CB 1.141 70.014 68.868 0.009 0.000 1.114 350 T HN 0.359 nan 8.240 nan 0.000 0.548 351 E N 0.638 120.848 120.200 0.017 0.000 2.106 351 E HA -0.044 4.306 4.350 -0.000 0.000 0.192 351 E C 2.424 179.036 176.600 0.020 0.000 0.984 351 E CA 1.137 57.548 56.400 0.020 0.000 0.806 351 E CB -0.612 29.098 29.700 0.017 0.000 0.750 351 E HN 0.673 nan 8.360 nan 0.000 0.458 352 S N 1.166 116.876 115.700 0.016 0.000 2.402 352 S HA -0.105 4.365 4.470 -0.000 0.000 0.229 352 S C 1.802 176.414 174.600 0.019 0.000 1.021 352 S CA 0.760 58.969 58.200 0.015 0.000 0.974 352 S CB -0.065 63.140 63.200 0.009 0.000 0.800 352 S HN 0.311 nan 8.310 nan 0.000 0.484 353 E N 0.860 121.072 120.200 0.020 0.000 2.047 353 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 353 E C 2.440 179.062 176.600 0.037 0.000 0.987 353 E CA 1.596 58.011 56.400 0.025 0.000 0.799 353 E CB -0.380 29.335 29.700 0.025 0.000 0.752 353 E HN 0.546 nan 8.360 nan 0.000 0.449 354 V N 0.135 120.073 119.914 0.040 0.000 2.307 354 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 354 V C 2.354 178.477 176.094 0.048 0.000 1.045 354 V CA 1.985 64.315 62.300 0.049 0.000 1.024 354 V CB -0.718 31.133 31.823 0.047 0.000 0.651 354 V HN 0.119 nan 8.190 nan 0.000 0.449 355 K N 0.579 121.002 120.400 0.038 0.000 2.077 355 K HA -0.323 3.997 4.320 -0.000 0.000 0.213 355 K C 2.513 179.136 176.600 0.039 0.000 1.051 355 K CA 2.536 58.844 56.287 0.035 0.000 0.929 355 K CB -0.307 32.208 32.500 0.025 0.000 0.715 355 K HN 0.601 nan 8.250 nan 0.000 0.451 356 R N 0.033 120.556 120.500 0.039 0.000 2.092 356 R HA -0.156 4.184 4.340 -0.000 0.000 0.226 356 R C 2.244 178.591 176.300 0.078 0.000 1.140 356 R CA 1.664 57.792 56.100 0.047 0.000 0.910 356 R CB -0.669 29.652 30.300 0.034 0.000 0.822 356 R HN 0.280 nan 8.270 nan 0.000 0.433 357 A N 1.456 124.326 122.820 0.083 0.000 1.935 357 A HA -0.360 3.960 4.320 -0.000 0.000 0.224 357 A C 2.097 179.762 177.584 0.134 0.000 1.324 357 A CA 2.575 54.686 52.037 0.124 0.000 0.686 357 A CB -0.878 18.186 19.000 0.108 0.000 0.837 357 A HN 0.544 nan 8.150 nan 0.000 0.481 358 K N -0.904 119.550 120.400 0.089 0.000 2.000 358 K HA -0.226 4.094 4.320 -0.000 0.000 0.218 358 K C 1.852 178.486 176.600 0.057 0.000 1.053 358 K CA 1.752 58.080 56.287 0.069 0.000 0.946 358 K CB -0.389 32.145 32.500 0.057 0.000 0.723 358 K HN 0.577 nan 8.250 nan 0.000 0.446 359 N N 0.220 118.949 118.700 0.049 0.000 2.205 359 N HA -0.191 4.549 4.740 -0.000 0.000 0.186 359 N C 1.781 177.319 175.510 0.047 0.000 1.015 359 N CA 1.349 54.410 53.050 0.019 0.000 0.862 359 N CB -0.445 38.045 38.487 0.005 0.000 0.986 359 N HN 0.369 nan 8.380 nan 0.000 0.429 360 H N 0.790 119.863 119.070 0.005 0.000 2.307 360 H HA 0.022 4.578 4.556 -0.000 0.000 0.303 360 H C 2.001 177.335 175.328 0.011 0.000 1.073 360 H CA 0.988 57.044 56.048 0.014 0.000 1.338 360 H CB -0.481 29.303 29.762 0.037 0.000 1.389 360 H HN 0.028 nan 8.280 nan 0.000 0.503 361 L N 1.148 122.370 121.223 -0.003 0.000 2.013 361 L HA -0.177 4.163 4.340 -0.000 0.000 0.212 361 L C 2.301 179.100 176.870 -0.118 0.000 1.073 361 L CA 1.752 56.542 54.840 -0.084 0.000 0.753 361 L CB -0.811 41.248 42.059 0.001 0.000 0.890 361 L HN 0.255 nan 8.230 nan 0.000 0.432 362 R N -1.054 119.415 120.500 -0.052 0.000 2.113 362 R HA -0.205 4.135 4.340 -0.000 0.000 0.244 362 R C 2.364 178.639 176.300 -0.041 0.000 1.142 362 R CA 1.802 57.894 56.100 -0.013 0.000 0.953 362 R CB -0.829 29.481 30.300 0.017 0.000 0.860 362 R HN 0.406 nan 8.270 nan 0.000 0.438 363 S N 0.243 115.887 115.700 -0.093 0.000 2.353 363 S HA -0.179 4.291 4.470 -0.000 0.000 0.222 363 S C 2.057 176.588 174.600 -0.116 0.000 1.035 363 S CA 1.379 59.521 58.200 -0.097 0.000 1.025 363 S CB -0.242 62.890 63.200 -0.114 0.000 0.902 363 S HN 0.532 nan 8.310 nan 0.000 0.440 364 A N 1.537 124.234 122.820 -0.204 0.000 1.908 364 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 364 A C 2.122 179.641 177.584 -0.107 0.000 1.181 364 A CA 1.967 53.905 52.037 -0.165 0.000 0.627 364 A CB -0.749 18.123 19.000 -0.212 0.000 0.818 364 A HN 0.613 nan 8.150 nan 0.000 0.445 365 M N -0.263 119.267 119.600 -0.116 0.000 2.089 365 M HA -0.193 4.287 4.480 -0.000 0.000 0.257 365 M C 1.883 178.178 176.300 -0.008 0.000 1.071 365 M CA 2.529 57.778 55.300 -0.085 0.000 1.096 365 M CB -0.291 32.260 32.600 -0.081 0.000 1.330 365 M HN 0.206 nan 8.290 nan 0.000 0.403 366 V N 0.764 120.682 119.914 0.006 0.000 2.283 366 V HA -0.167 3.953 4.120 -0.000 0.000 0.243 366 V C 2.662 178.758 176.094 0.005 0.000 1.039 366 V CA 1.803 64.121 62.300 0.029 0.000 1.016 366 V CB -1.358 30.496 31.823 0.052 0.000 0.650 366 V HN 0.677 nan 8.190 nan 0.000 0.449 367 A N -0.955 121.855 122.820 -0.016 0.000 2.186 367 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 367 A C 2.096 179.671 177.584 -0.015 0.000 1.159 367 A CA 1.263 53.290 52.037 -0.018 0.000 0.680 367 A CB -0.353 18.629 19.000 -0.031 0.000 0.787 367 A HN 0.563 nan 8.150 nan 0.000 0.467 368 Q N -0.797 118.994 119.800 -0.016 0.000 2.331 368 Q HA 0.117 4.457 4.340 -0.000 0.000 0.203 368 Q C 0.305 176.296 176.000 -0.016 0.000 0.944 368 Q CA 0.635 56.431 55.803 -0.012 0.000 0.892 368 Q CB 0.035 28.768 28.738 -0.008 0.000 0.983 368 Q HN 0.663 nan 8.270 nan 0.000 0.482 369 L N 1.437 122.653 121.223 -0.012 0.000 2.843 369 L HA 0.302 4.642 4.340 -0.000 0.000 0.234 369 L C -0.567 176.295 176.870 -0.013 0.000 1.264 369 L CA -0.346 54.482 54.840 -0.021 0.000 1.052 369 L CB 0.398 42.447 42.059 -0.016 0.000 1.372 369 L HN -0.181 nan 8.230 nan 0.000 0.466 370 D N 1.626 122.019 120.400 -0.011 0.000 2.432 370 D HA 0.579 5.219 4.640 -0.000 0.000 0.265 370 D C 0.366 176.664 176.300 -0.005 0.000 1.160 370 D CA 0.406 54.403 54.000 -0.005 0.000 0.911 370 D CB 0.948 41.747 40.800 -0.002 0.000 1.052 370 D HN 0.496 nan 8.370 nan 0.000 0.508 371 G N 1.165 109.960 108.800 -0.008 0.000 2.409 371 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.421 371 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.421 371 G C 0.881 175.774 174.900 -0.013 0.000 1.259 371 G CA 0.019 45.116 45.100 -0.006 0.000 1.011 371 G HN 0.388 nan 8.290 nan 0.000 0.497 372 T N -2.748 111.802 114.554 -0.007 0.000 2.739 372 T HA 0.060 4.410 4.350 -0.000 0.000 0.249 372 T C 2.396 177.087 174.700 -0.015 0.000 1.050 372 T CA 2.892 64.987 62.100 -0.008 0.000 1.165 372 T CB -1.205 67.665 68.868 0.004 0.000 0.872 372 T HN 1.106 nan 8.240 nan 0.000 0.411 373 T N 3.613 118.162 114.554 -0.008 0.000 2.594 373 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 373 T C -0.408 174.246 174.700 -0.077 0.000 1.070 373 T CA 2.218 64.285 62.100 -0.056 0.000 1.166 373 T CB -1.782 67.065 68.868 -0.035 0.000 0.862 373 T HN 0.376 nan 8.240 nan 0.000 0.436 374 P HA -0.108 nan 4.420 nan 0.000 0.214 374 P C 1.802 179.040 177.300 -0.104 0.000 1.169 374 P CA 0.837 63.904 63.100 -0.055 0.000 0.908 374 P CB -0.357 31.326 31.700 -0.028 0.000 0.791 375 V N -0.484 119.373 119.914 -0.094 0.000 2.231 375 V HA -0.354 3.766 4.120 -0.000 0.000 0.248 375 V C 2.673 178.647 176.094 -0.200 0.000 1.054 375 V CA 2.330 64.553 62.300 -0.129 0.000 1.015 375 V CB -1.646 30.124 31.823 -0.088 0.000 0.638 375 V HN 0.298 nan 8.190 nan 0.000 0.444 376 C N 0.183 119.393 119.300 -0.151 0.000 2.401 376 C HA -0.224 4.236 4.460 -0.000 0.000 0.276 376 C C 2.906 177.520 174.990 -0.626 0.000 1.233 376 C CA 1.991 60.902 59.018 -0.179 0.000 1.753 376 C CB -0.866 26.927 27.740 0.087 0.000 2.029 376 C HN 0.766 nan 8.230 nan 0.000 0.478 377 E N 0.444 120.331 120.200 -0.521 0.000 2.038 377 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 377 E C 2.068 178.245 176.600 -0.706 0.000 1.000 377 E CA 2.723 58.692 56.400 -0.719 0.000 0.803 377 E CB -0.855 28.747 29.700 -0.163 0.000 0.750 377 E HN 0.599 nan 8.360 nan 0.000 0.448 378 T N 0.984 115.285 114.554 -0.423 0.000 2.665 378 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 378 T C 1.928 176.311 174.700 -0.528 0.000 1.035 378 T CA 1.879 63.741 62.100 -0.398 0.000 1.151 378 T CB -0.360 68.281 68.868 -0.378 0.000 0.862 378 T HN 0.185 nan 8.240 nan 0.000 0.438 379 I N 0.861 121.126 120.570 -0.510 0.000 2.163 379 I HA -0.097 4.073 4.170 -0.000 0.000 0.240 379 I C 2.981 178.867 176.117 -0.385 0.000 1.081 379 I CA 1.333 62.408 61.300 -0.375 0.000 1.353 379 I CB -1.042 36.800 38.000 -0.262 0.000 1.054 379 I HN 0.324 nan 8.210 nan 0.000 0.407 380 G N 0.273 108.625 108.800 -0.746 0.000 2.513 380 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.219 380 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.219 380 G C 1.727 176.307 174.900 -0.534 0.000 1.160 380 G CA 1.386 45.990 45.100 -0.827 0.000 0.767 380 G HN 0.390 nan 8.290 nan 0.000 0.571 381 S N -1.008 114.335 115.700 -0.595 0.000 2.470 381 S HA 0.092 4.562 4.470 -0.000 0.000 0.225 381 S C 1.776 176.296 174.600 -0.133 0.000 1.006 381 S CA 0.095 58.115 58.200 -0.300 0.000 0.934 381 S CB -0.209 62.837 63.200 -0.256 0.000 0.778 381 S HN 0.589 nan 8.310 nan 0.000 0.517 382 H N 1.210 120.162 119.070 -0.197 0.000 2.276 382 H HA 0.038 4.594 4.556 0.000 0.000 0.301 382 H C 1.982 177.275 175.328 -0.059 0.000 1.073 382 H CA 1.337 57.352 56.048 -0.054 0.000 1.311 382 H CB -0.092 29.625 29.762 -0.074 0.000 1.379 382 H HN 0.247 nan 8.280 nan 0.000 0.494 383 L N 0.205 121.457 121.223 0.048 0.000 2.012 383 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 383 L C 2.578 179.438 176.870 -0.016 0.000 1.073 383 L CA 0.553 55.399 54.840 0.010 0.000 0.748 383 L CB -0.368 41.694 42.059 0.005 0.000 0.891 383 L HN 0.206 nan 8.230 nan 0.000 0.431 384 L N -0.215 120.985 121.223 -0.039 0.000 2.083 384 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 384 L C 2.114 178.917 176.870 -0.112 0.000 1.083 384 L CA 1.823 56.638 54.840 -0.041 0.000 0.752 384 L CB -0.666 41.387 42.059 -0.010 0.000 0.899 384 L HN 0.319 nan 8.230 nan 0.000 0.433 385 N N -2.698 115.844 118.700 -0.264 0.000 2.591 385 N HA -0.027 4.713 4.740 -0.000 0.000 0.200 385 N C 1.596 176.903 175.510 -0.338 0.000 1.040 385 N CA 0.679 53.444 53.050 -0.474 0.000 0.911 385 N CB -0.035 37.704 38.487 -1.247 0.000 1.259 385 N HN 0.258 nan 8.380 nan 0.000 0.438 386 Y N 0.775 120.945 120.300 -0.217 0.000 2.544 386 Y HA 0.171 4.721 4.550 -0.000 0.000 0.286 386 Y C 1.964 177.809 175.900 -0.092 0.000 1.141 386 Y CA 0.751 58.777 58.100 -0.124 0.000 1.299 386 Y CB 0.056 38.376 38.460 -0.235 0.000 1.030 386 Y HN 0.244 nan 8.280 nan 0.000 0.543 387 G N -0.254 108.574 108.800 0.047 0.000 3.211 387 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.206 387 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.206 387 G C 0.931 175.836 174.900 0.009 0.000 1.418 387 G CA 0.175 45.291 45.100 0.027 0.000 0.958 387 G HN 0.288 nan 8.290 nan 0.000 0.567 388 R N 0.600 121.095 120.500 -0.009 0.000 3.310 388 R HA 0.846 5.186 4.340 -0.000 0.000 0.214 388 R C -0.196 176.091 176.300 -0.023 0.000 1.680 388 R CA -0.456 55.627 56.100 -0.028 0.000 0.927 388 R CB 0.157 30.424 30.300 -0.054 0.000 2.186 388 R HN 0.512 nan 8.270 nan 0.000 0.538 389 R N 0.685 121.164 120.500 -0.035 0.000 2.437 389 R HA 0.473 4.813 4.340 -0.000 0.000 0.310 389 R C -0.917 175.348 176.300 -0.058 0.000 0.955 389 R CA -0.483 55.652 56.100 0.057 0.000 0.851 389 R CB 0.493 30.788 30.300 -0.007 0.000 1.161 389 R HN 0.658 nan 8.270 nan 0.000 0.446 390 I N 4.399 124.942 120.570 -0.045 0.000 2.291 390 I HA 0.212 4.382 4.170 -0.000 0.000 0.290 390 I C 0.420 176.344 176.117 -0.321 0.000 1.050 390 I CA -0.600 60.394 61.300 -0.509 0.000 1.245 390 I CB 1.292 38.478 38.000 -1.358 0.000 1.405 390 I HN 0.779 nan 8.210 nan 0.000 0.478 391 S N 6.359 121.898 115.700 -0.267 0.000 2.600 391 S HA 0.285 4.755 4.470 -0.000 0.000 0.265 391 S C 1.137 175.676 174.600 -0.101 0.000 1.325 391 S CA -0.600 57.511 58.200 -0.149 0.000 1.002 391 S CB 1.101 64.230 63.200 -0.117 0.000 0.921 391 S HN 0.605 nan 8.310 nan 0.000 0.554 392 L N 0.666 121.897 121.223 0.012 0.000 2.093 392 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 392 L C 2.898 179.806 176.870 0.064 0.000 1.085 392 L CA 1.850 56.762 54.840 0.120 0.000 0.755 392 L CB -0.785 41.325 42.059 0.086 0.000 0.904 392 L HN 0.948 nan 8.230 nan 0.000 0.435 393 E N 0.724 120.909 120.200 -0.024 0.000 2.097 393 E HA -0.307 4.043 4.350 -0.000 0.000 0.196 393 E C 2.012 178.607 176.600 -0.009 0.000 1.000 393 E CA 1.785 58.157 56.400 -0.047 0.000 0.804 393 E CB 0.054 29.712 29.700 -0.071 0.000 0.740 393 E HN 0.510 nan 8.360 nan 0.000 0.454 394 E N -0.091 120.087 120.200 -0.036 0.000 2.001 394 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 394 E C 1.903 178.558 176.600 0.091 0.000 0.994 394 E CA 1.242 57.614 56.400 -0.047 0.000 0.815 394 E CB -0.520 29.064 29.700 -0.193 0.000 0.770 394 E HN 0.456 nan 8.360 nan 0.000 0.453 395 W N 1.845 123.125 121.300 -0.034 0.000 2.269 395 W HA -0.346 4.314 4.660 -0.000 0.000 0.336 395 W C 2.422 178.946 176.519 0.008 0.000 1.333 395 W CA 0.999 58.332 57.345 -0.020 0.000 1.299 395 W CB -0.476 28.980 29.460 -0.008 0.000 1.126 395 W HN 0.397 nan 8.180 nan 0.000 0.474 396 D N -0.112 120.459 120.400 0.286 0.000 2.126 396 D HA -0.266 4.374 4.640 -0.000 0.000 0.190 396 D C 2.137 178.526 176.300 0.148 0.000 1.001 396 D CA 2.232 56.344 54.000 0.187 0.000 0.841 396 D CB -0.530 40.350 40.800 0.134 0.000 0.949 396 D HN 0.154 nan 8.370 nan 0.000 0.446 397 S N 0.212 115.982 115.700 0.116 0.000 2.359 397 S HA -0.224 4.246 4.470 -0.000 0.000 0.222 397 S C 2.137 176.802 174.600 0.107 0.000 1.038 397 S CA 1.714 59.968 58.200 0.089 0.000 1.051 397 S CB -0.283 62.951 63.200 0.058 0.000 0.944 397 S HN 0.307 nan 8.310 nan 0.000 0.433 398 R N 0.133 120.717 120.500 0.140 0.000 2.185 398 R HA -0.094 4.246 4.340 -0.000 0.000 0.247 398 R C 2.215 178.595 176.300 0.133 0.000 1.159 398 R CA 1.840 58.033 56.100 0.156 0.000 0.988 398 R CB -0.488 29.965 30.300 0.255 0.000 0.871 398 R HN 0.523 nan 8.270 nan 0.000 0.458 399 I N -0.705 119.942 120.570 0.129 0.000 2.429 399 I HA -0.132 4.038 4.170 -0.000 0.000 0.247 399 I C 1.856 178.024 176.117 0.086 0.000 1.099 399 I CA 0.726 62.083 61.300 0.095 0.000 1.422 399 I CB -0.053 37.997 38.000 0.083 0.000 1.112 399 I HN 0.014 nan 8.210 nan 0.000 0.430 400 S N 0.973 116.729 115.700 0.092 0.000 2.465 400 S HA -0.125 4.345 4.470 -0.000 0.000 0.241 400 S C 2.032 176.672 174.600 0.066 0.000 1.000 400 S CA 1.127 59.374 58.200 0.079 0.000 0.964 400 S CB -0.227 63.024 63.200 0.084 0.000 0.763 400 S HN 0.501 nan 8.310 nan 0.000 0.512 401 A N 1.218 124.079 122.820 0.069 0.000 1.840 401 A HA 0.105 4.425 4.320 -0.000 0.000 0.214 401 A C 1.104 178.721 177.584 0.055 0.000 1.198 401 A CA 0.492 52.565 52.037 0.060 0.000 0.608 401 A CB -0.757 18.282 19.000 0.065 0.000 0.839 401 A HN 0.267 nan 8.150 nan 0.000 0.443 402 V N 2.713 122.664 119.914 0.061 0.000 2.681 402 V HA 0.113 4.233 4.120 -0.000 0.000 0.306 402 V C 0.081 176.204 176.094 0.049 0.000 1.077 402 V CA 0.871 63.204 62.300 0.055 0.000 1.224 402 V CB -0.383 31.477 31.823 0.061 0.000 0.879 402 V HN 0.799 nan 8.190 nan 0.000 0.494 403 D N 3.455 123.880 120.400 0.042 0.000 2.744 403 D HA 0.566 5.206 4.640 -0.000 0.000 0.304 403 D C 0.636 176.957 176.300 0.034 0.000 1.179 403 D CA -0.035 53.987 54.000 0.037 0.000 1.024 403 D CB 1.841 42.660 40.800 0.032 0.000 1.453 403 D HN 0.444 nan 8.370 nan 0.000 0.529 404 A N 0.857 123.695 122.820 0.030 0.000 1.862 404 A HA -0.285 4.035 4.320 -0.000 0.000 0.214 404 A C 2.126 179.725 177.584 0.024 0.000 1.228 404 A CA 3.334 55.387 52.037 0.027 0.000 0.665 404 A CB -1.148 17.865 19.000 0.022 0.000 0.845 404 A HN 0.724 nan 8.150 nan 0.000 0.459 405 R N -0.733 119.778 120.500 0.019 0.000 2.265 405 R HA -0.283 4.057 4.340 -0.000 0.000 0.256 405 R C 2.200 178.509 176.300 0.014 0.000 1.120 405 R CA 2.868 58.976 56.100 0.013 0.000 0.956 405 R CB -0.852 29.455 30.300 0.012 0.000 0.925 405 R HN 0.661 nan 8.270 nan 0.000 0.448 406 M N -0.863 118.749 119.600 0.020 0.000 2.084 406 M HA -0.211 4.269 4.480 -0.000 0.000 0.259 406 M C 1.985 178.299 176.300 0.023 0.000 1.072 406 M CA 2.439 57.753 55.300 0.024 0.000 1.107 406 M CB -0.210 32.409 32.600 0.033 0.000 1.299 406 M HN 0.155 nan 8.290 nan 0.000 0.413 407 V N 0.755 120.686 119.914 0.028 0.000 2.250 407 V HA -0.382 3.738 4.120 -0.000 0.000 0.250 407 V C 2.324 178.429 176.094 0.018 0.000 1.060 407 V CA 2.395 64.713 62.300 0.028 0.000 1.030 407 V CB -1.123 30.725 31.823 0.042 0.000 0.643 407 V HN 0.504 nan 8.190 nan 0.000 0.445 408 R N -0.061 120.450 120.500 0.018 0.000 2.132 408 R HA -0.210 4.130 4.340 -0.000 0.000 0.233 408 R C 2.190 178.486 176.300 -0.006 0.000 1.125 408 R CA 2.184 58.291 56.100 0.011 0.000 0.914 408 R CB -0.895 29.410 30.300 0.009 0.000 0.845 408 R HN 0.571 nan 8.270 nan 0.000 0.431 409 D N 0.185 120.578 120.400 -0.011 0.000 2.160 409 D HA -0.185 4.455 4.640 -0.000 0.000 0.189 409 D C 2.028 178.314 176.300 -0.023 0.000 1.003 409 D CA 1.794 55.779 54.000 -0.025 0.000 0.846 409 D CB -0.396 40.394 40.800 -0.017 0.000 0.949 409 D HN 0.069 nan 8.370 nan 0.000 0.446 410 V N 1.160 121.077 119.914 0.005 0.000 2.287 410 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 410 V C 2.856 178.976 176.094 0.042 0.000 1.053 410 V CA 1.688 64.017 62.300 0.049 0.000 1.027 410 V CB -0.788 31.062 31.823 0.044 0.000 0.646 410 V HN 0.302 nan 8.190 nan 0.000 0.447 411 C N -0.097 119.178 119.300 -0.041 0.000 2.446 411 C HA -0.105 4.355 4.460 -0.000 0.000 0.277 411 C C 3.131 178.065 174.990 -0.093 0.000 1.275 411 C CA 1.114 60.053 59.018 -0.132 0.000 1.727 411 C CB -1.146 26.536 27.740 -0.097 0.000 2.010 411 C HN 0.614 nan 8.230 nan 0.000 0.486 412 S N 0.780 116.459 115.700 -0.036 0.000 2.359 412 S HA -0.246 4.224 4.470 -0.000 0.000 0.224 412 S C 1.878 176.444 174.600 -0.057 0.000 1.035 412 S CA 1.619 59.814 58.200 -0.008 0.000 1.018 412 S CB -0.403 62.760 63.200 -0.061 0.000 0.876 412 S HN 0.679 nan 8.310 nan 0.000 0.448 413 K N 0.007 120.338 120.400 -0.115 0.000 2.052 413 K HA -0.210 4.110 4.320 -0.000 0.000 0.215 413 K C 1.530 177.872 176.600 -0.429 0.000 1.053 413 K CA 1.940 58.064 56.287 -0.272 0.000 0.934 413 K CB -0.220 32.098 32.500 -0.303 0.000 0.717 413 K HN 0.466 nan 8.250 nan 0.000 0.450 414 Y N -0.978 119.181 120.300 -0.235 0.000 2.481 414 Y HA 0.197 4.747 4.550 0.000 0.000 0.258 414 Y C 1.609 177.294 175.900 -0.357 0.000 1.103 414 Y CA 0.027 57.941 58.100 -0.311 0.000 1.287 414 Y CB 0.465 38.655 38.460 -0.451 0.000 1.108 414 Y HN 0.009 nan 8.280 nan 0.000 0.529 415 I N -2.530 117.906 120.570 -0.223 0.000 3.445 415 I HA -0.031 4.139 4.170 -0.000 0.000 0.288 415 I C 0.115 176.155 176.117 -0.127 0.000 1.198 415 I CA -0.084 61.021 61.300 -0.324 0.000 1.417 415 I CB -0.018 37.653 38.000 -0.547 0.000 1.205 415 I HN -0.100 nan 8.210 nan 0.000 0.448 416 Y N 3.895 124.130 120.300 -0.109 0.000 2.650 416 Y HA -0.084 4.466 4.550 -0.000 0.000 0.331 416 Y C 0.821 176.733 175.900 0.019 0.000 1.165 416 Y CA 0.377 58.473 58.100 -0.007 0.000 1.473 416 Y CB 0.026 38.488 38.460 0.003 0.000 1.224 416 Y HN 0.162 nan 8.280 nan 0.000 0.533 417 D N 2.554 122.833 120.400 -0.202 0.000 2.811 417 D HA -0.228 4.412 4.640 -0.000 0.000 0.231 417 D C -0.819 175.502 176.300 0.035 0.000 1.157 417 D CA 0.724 54.705 54.000 -0.032 0.000 0.716 417 D CB -0.458 40.365 40.800 0.039 0.000 1.077 417 D HN 0.341 nan 8.370 nan 0.000 0.428 418 K N -0.096 120.320 120.400 0.027 0.000 2.110 418 K HA 0.398 4.718 4.320 -0.000 0.000 0.263 418 K C 0.139 176.805 176.600 0.109 0.000 0.975 418 K CA -0.523 55.797 56.287 0.056 0.000 0.895 418 K CB 1.412 33.923 32.500 0.019 0.000 1.060 418 K HN 0.110 nan 8.250 nan 0.000 0.448 419 C N 4.740 124.135 119.300 0.158 0.000 2.576 419 C HA 0.304 4.764 4.460 -0.000 0.000 0.401 419 C C -1.410 173.747 174.990 0.279 0.000 1.314 419 C CA -0.746 58.413 59.018 0.235 0.000 1.855 419 C CB -0.165 27.695 27.740 0.201 0.000 2.537 419 C HN 0.586 nan 8.230 nan 0.000 0.578 420 P HA 0.570 nan 4.420 nan 0.000 0.288 420 P C -1.454 176.004 177.300 0.263 0.000 1.297 420 P CA -0.493 62.775 63.100 0.279 0.000 0.864 420 P CB 1.586 33.402 31.700 0.194 0.000 1.237 421 A N 0.704 123.652 122.820 0.213 0.000 2.292 421 A HA 0.598 4.918 4.320 -0.000 0.000 0.319 421 A C -0.849 176.782 177.584 0.078 0.000 1.206 421 A CA -0.511 51.576 52.037 0.084 0.000 0.835 421 A CB -0.046 18.967 19.000 0.022 0.000 1.164 421 A HN 0.516 nan 8.150 nan 0.000 0.505 422 L N 2.338 123.608 121.223 0.079 0.000 2.346 422 L HA 0.815 5.155 4.340 -0.000 0.000 0.276 422 L C -0.073 176.796 176.870 -0.002 0.000 1.006 422 L CA -0.103 54.756 54.840 0.032 0.000 0.817 422 L CB 1.853 43.958 42.059 0.076 0.000 1.272 422 L HN 0.830 nan 8.230 nan 0.000 0.421 423 A N 4.342 127.141 122.820 -0.035 0.000 2.340 423 A HA 0.906 5.226 4.320 -0.000 0.000 0.297 423 A C -0.940 176.636 177.584 -0.013 0.000 1.195 423 A CA -0.023 52.001 52.037 -0.021 0.000 0.769 423 A CB 0.935 19.916 19.000 -0.032 0.000 1.163 423 A HN 1.001 nan 8.150 nan 0.000 0.472 424 A N 2.038 124.860 122.820 0.004 0.000 2.355 424 A HA 0.819 5.139 4.320 -0.000 0.000 0.317 424 A C -0.843 176.778 177.584 0.062 0.000 1.094 424 A CA -0.527 51.522 52.037 0.020 0.000 0.764 424 A CB 1.370 20.377 19.000 0.012 0.000 1.230 424 A HN 1.345 nan 8.150 nan 0.000 0.448 425 V N 1.225 121.200 119.914 0.102 0.000 2.808 425 V HA 0.873 4.993 4.120 -0.000 0.000 0.308 425 V C 0.617 176.790 176.094 0.132 0.000 1.099 425 V CA 0.339 62.718 62.300 0.132 0.000 0.920 425 V CB 0.976 32.892 31.823 0.154 0.000 1.014 425 V HN 2.425 nan 8.190 nan 0.000 0.425 426 G N 4.944 113.810 108.800 0.109 0.000 2.416 426 G HA2 -0.038 3.921 3.960 -0.000 0.000 0.203 426 G HA3 -0.038 3.921 3.960 -0.000 0.000 0.203 426 G C -2.912 172.037 174.900 0.082 0.000 1.227 426 G CA -0.176 44.988 45.100 0.107 0.000 1.041 426 G HN 0.678 nan 8.290 nan 0.000 0.546 427 P HA 0.298 nan 4.420 nan 0.000 0.219 427 P C 1.146 178.483 177.300 0.062 0.000 1.832 427 P CA -0.105 63.033 63.100 0.063 0.000 1.014 427 P CB -0.939 30.799 31.700 0.063 0.000 1.939 428 I N -2.420 118.185 120.570 0.059 0.000 3.680 428 I HA 0.094 4.264 4.170 -0.000 0.000 0.306 428 I C 1.615 177.760 176.117 0.047 0.000 1.260 428 I CA -0.054 61.280 61.300 0.057 0.000 1.201 428 I CB -0.615 37.417 38.000 0.052 0.000 1.009 428 I HN 0.028 nan 8.210 nan 0.000 0.467 429 E N 1.935 122.159 120.200 0.039 0.000 2.086 429 E HA -0.354 3.996 4.350 -0.000 0.000 0.205 429 E C 2.195 178.812 176.600 0.029 0.000 1.027 429 E CA 2.251 58.669 56.400 0.030 0.000 0.830 429 E CB -0.125 29.590 29.700 0.024 0.000 0.751 429 E HN 0.711 nan 8.360 nan 0.000 0.456 430 Q N 0.126 119.945 119.800 0.032 0.000 2.077 430 Q HA -0.168 4.172 4.340 -0.000 0.000 0.206 430 Q C 0.814 176.833 176.000 0.032 0.000 0.989 430 Q CA 1.213 57.032 55.803 0.026 0.000 0.853 430 Q CB -0.189 28.564 28.738 0.026 0.000 0.907 430 Q HN 0.338 nan 8.270 nan 0.000 0.418 431 L N 1.297 122.552 121.223 0.052 0.000 2.361 431 L HA 0.393 4.733 4.340 -0.000 0.000 0.278 431 L C -1.103 175.795 176.870 0.046 0.000 1.113 431 L CA 0.030 54.907 54.840 0.061 0.000 0.849 431 L CB 0.600 42.717 42.059 0.097 0.000 1.155 431 L HN 0.125 nan 8.230 nan 0.000 0.452 432 L N 3.750 124.995 121.223 0.036 0.000 2.491 432 L HA 0.503 4.843 4.340 -0.000 0.000 0.254 432 L C -1.214 175.677 176.870 0.036 0.000 1.048 432 L CA -0.714 54.147 54.840 0.035 0.000 0.855 432 L CB 1.785 43.861 42.059 0.027 0.000 1.466 432 L HN 0.849 nan 8.230 nan 0.000 0.409 433 D N 0.327 120.757 120.400 0.050 0.000 7.113 433 D HA -0.299 4.341 4.640 -0.000 0.000 0.262 433 D C 0.011 176.361 176.300 0.083 0.000 1.896 433 D CA 1.043 55.085 54.000 0.071 0.000 1.782 433 D CB -0.087 40.745 40.800 0.053 0.000 0.821 433 D HN 0.529 nan 8.370 nan 0.000 0.507 434 Y N 4.934 125.244 120.300 0.016 0.000 2.145 434 Y HA -0.229 4.321 4.550 0.000 0.000 0.286 434 Y C 2.147 178.066 175.900 0.031 0.000 1.145 434 Y CA 2.220 60.331 58.100 0.019 0.000 1.148 434 Y CB -0.201 38.262 38.460 0.005 0.000 0.981 434 Y HN 0.522 nan 8.280 nan 0.000 0.507 435 N N 0.398 119.242 118.700 0.240 0.000 2.064 435 N HA -0.272 4.468 4.740 -0.000 0.000 0.200 435 N C 1.884 177.425 175.510 0.052 0.000 1.028 435 N CA 1.925 55.072 53.050 0.163 0.000 0.880 435 N CB -0.379 38.180 38.487 0.120 0.000 1.062 435 N HN 0.343 nan 8.380 nan 0.000 0.454 436 R N 0.935 121.450 120.500 0.026 0.000 2.083 436 R HA -0.007 4.333 4.340 -0.000 0.000 0.237 436 R C 2.433 178.704 176.300 -0.048 0.000 1.137 436 R CA 0.686 56.785 56.100 -0.002 0.000 0.951 436 R CB -1.014 29.290 30.300 0.007 0.000 0.851 436 R HN 0.415 nan 8.270 nan 0.000 0.434 437 I N 0.490 120.997 120.570 -0.104 0.000 2.208 437 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 437 I C 2.634 178.628 176.117 -0.204 0.000 1.097 437 I CA 1.187 62.393 61.300 -0.157 0.000 1.363 437 I CB -0.337 37.511 38.000 -0.254 0.000 1.051 437 I HN 0.053 nan 8.210 nan 0.000 0.413 438 R N 1.593 121.917 120.500 -0.293 0.000 2.082 438 R HA -0.149 4.191 4.340 -0.000 0.000 0.234 438 R C 2.354 178.639 176.300 -0.026 0.000 1.136 438 R CA 2.279 58.281 56.100 -0.164 0.000 0.935 438 R CB -1.001 29.294 30.300 -0.009 0.000 0.842 438 R HN 0.189 nan 8.270 nan 0.000 0.430 439 S N -0.491 115.203 115.700 -0.010 0.000 2.423 439 S HA -0.140 4.330 4.470 -0.000 0.000 0.238 439 S C 1.612 175.972 174.600 -0.399 0.000 1.028 439 S CA 1.295 59.421 58.200 -0.123 0.000 1.000 439 S CB -0.634 62.536 63.200 -0.051 0.000 0.797 439 S HN 0.684 nan 8.310 nan 0.000 0.487 440 G N 0.168 108.856 108.800 -0.187 0.000 3.094 440 G HA2 0.052 4.012 3.960 -0.000 0.000 0.208 440 G HA3 0.052 4.012 3.960 -0.000 0.000 0.208 440 G C 0.798 175.618 174.900 -0.132 0.000 1.189 440 G CA 0.018 45.030 45.100 -0.147 0.000 0.856 440 G HN 0.337 nan 8.290 nan 0.000 0.510 441 M N -0.185 119.300 119.600 -0.191 0.000 2.371 441 M HA 0.294 4.774 4.480 -0.000 0.000 0.246 441 M C -0.329 175.808 176.300 -0.272 0.000 1.103 441 M CA -0.040 55.199 55.300 -0.101 0.000 1.010 441 M CB -0.406 32.201 32.600 0.011 0.000 1.457 441 M HN 0.442 nan 8.290 nan 0.000 0.486 442 Y N -3.940 116.202 120.300 -0.263 0.000 2.571 442 Y HA 0.528 5.078 4.550 0.000 0.000 0.341 442 Y C -0.807 175.200 175.900 0.178 0.000 1.076 442 Y CA -2.104 55.757 58.100 -0.399 0.000 1.029 442 Y CB 0.392 38.573 38.460 -0.464 0.000 1.308 442 Y HN 0.241 nan 8.280 nan 0.000 0.461 443 W N 2.789 124.233 121.300 0.240 0.000 3.106 443 W HA -0.083 4.577 4.660 0.000 0.000 0.454 443 W C -0.379 176.192 176.519 0.087 0.000 1.826 443 W CA 0.074 57.544 57.345 0.207 0.000 0.467 443 W CB -0.805 28.756 29.460 0.170 0.000 2.861 443 W HN 1.044 nan 8.180 nan 0.000 0.434 444 I N 0.000 120.598 120.570 0.047 0.000 2.984 444 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 444 I CA 0.000 61.212 61.300 -0.147 0.000 1.566 444 I CB 0.000 37.946 38.000 -0.089 0.000 1.214 444 I HN 0.000 nan 8.210 nan 0.000 0.494