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 1ntd_1_A DATA FIRST_RESID 5 DATA SEQUENCE TAAEIAALPR QKVELVDPPF VHAHSQVAEG GPKVVEFTMV IEEKKIVIDD DATA SEQUENCE AGTEVHAMAF NGTVPGPLMV VHQDDYLELT LINPETNTLM HNIDFHAATG DATA SEQUENCE ALGGGGLTEI NPGEKTILRF KATKPGVFVY HCAPPGMVPW HVVSGENGAI DATA SEQUENCE MVLPREGLHD GKGKALTYDK IYYVGEQDFY VPRDENGKYK KYEAPGDAYE DATA SEQUENCE DTVKVMRTLT PTHVVFNGAV GALTGDKAMT AAVGEKVLIV HSQANRDTRP DATA SEQUENCE HLIGGHGDYV WATGKFNTPP DVDQETWFIP GGAAGAAFYT FQQPGIYAYV DATA SEQUENCE NHNLIEAFEL GAAAHFKVTG EWNDDLMTSV LAPSGT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.720 174.700 0.033 0.000 1.109 5 T CA 0.000 62.136 62.100 0.060 0.000 1.349 5 T CB 0.000 68.892 68.868 0.040 0.000 0.612 6 A N 1.840 124.667 122.820 0.012 0.000 2.632 6 A HA 0.519 4.838 4.320 -0.000 0.000 0.231 6 A C 1.868 179.433 177.584 -0.031 0.000 1.027 6 A CA 0.777 52.809 52.037 -0.007 0.000 0.759 6 A CB -0.569 18.426 19.000 -0.008 0.000 0.939 6 A HN 1.565 nan 8.150 nan 0.000 0.505 7 A N 1.626 124.425 122.820 -0.035 0.000 2.019 7 A HA -0.072 4.248 4.320 -0.000 0.000 0.219 7 A C 1.643 179.187 177.584 -0.066 0.000 1.164 7 A CA 2.004 54.007 52.037 -0.056 0.000 0.644 7 A CB -0.441 18.534 19.000 -0.041 0.000 0.805 7 A HN 0.893 nan 8.150 nan 0.000 0.449 8 E N -0.141 120.030 120.200 -0.049 0.000 2.230 8 E HA 0.059 4.409 4.350 -0.000 0.000 0.192 8 E C 1.580 178.148 176.600 -0.053 0.000 0.987 8 E CA 0.676 57.048 56.400 -0.047 0.000 0.841 8 E CB -0.231 29.450 29.700 -0.032 0.000 0.783 8 E HN 0.688 nan 8.360 nan 0.000 0.481 9 I N 0.843 121.381 120.570 -0.052 0.000 2.617 9 I HA -0.107 4.063 4.170 -0.000 0.000 0.256 9 I C 2.113 178.177 176.117 -0.088 0.000 1.167 9 I CA 0.607 61.878 61.300 -0.048 0.000 1.469 9 I CB -0.150 37.837 38.000 -0.021 0.000 1.098 9 I HN 0.095 nan 8.210 nan 0.000 0.436 10 A N 1.072 123.802 122.820 -0.149 0.000 2.121 10 A HA 0.098 4.418 4.320 -0.000 0.000 0.218 10 A C 1.719 179.179 177.584 -0.207 0.000 1.154 10 A CA 0.920 52.789 52.037 -0.280 0.000 0.679 10 A CB -0.536 18.229 19.000 -0.393 0.000 0.795 10 A HN 0.338 nan 8.150 nan 0.000 0.458 11 A N 0.384 123.127 122.820 -0.129 0.000 2.981 11 A HA 0.534 4.854 4.320 -0.000 0.000 0.280 11 A C 0.185 177.723 177.584 -0.078 0.000 1.743 11 A CA -0.084 51.895 52.037 -0.098 0.000 1.430 11 A CB -0.811 18.146 19.000 -0.072 0.000 1.085 11 A HN 0.416 nan 8.150 nan 0.000 0.597 12 L N 1.004 122.175 121.223 -0.086 0.000 2.341 12 L HA 0.508 4.848 4.340 -0.000 0.000 0.267 12 L C -2.167 174.673 176.870 -0.050 0.000 1.022 12 L CA -2.601 52.206 54.840 -0.054 0.000 0.844 12 L CB 0.825 42.859 42.059 -0.041 0.000 1.436 12 L HN 0.180 nan 8.230 nan 0.000 0.483 13 P HA 0.137 nan 4.420 nan 0.000 0.268 13 P C -1.188 176.085 177.300 -0.046 0.000 1.204 13 P CA -0.082 62.995 63.100 -0.037 0.000 0.768 13 P CB 0.434 32.117 31.700 -0.028 0.000 0.842 14 R N 2.620 123.085 120.500 -0.058 0.000 2.604 14 R HA 0.464 4.804 4.340 -0.000 0.000 0.287 14 R C -0.241 176.009 176.300 -0.084 0.000 0.970 14 R CA -0.589 55.466 56.100 -0.076 0.000 0.946 14 R CB 1.664 31.916 30.300 -0.080 0.000 1.127 14 R HN 0.523 nan 8.270 nan 0.000 0.473 15 Q N 1.905 121.635 119.800 -0.117 0.000 2.295 15 Q HA 0.218 4.558 4.340 -0.000 0.000 0.259 15 Q C -1.324 174.543 176.000 -0.221 0.000 0.966 15 Q CA -0.487 55.233 55.803 -0.137 0.000 0.763 15 Q CB 1.789 30.459 28.738 -0.113 0.000 1.283 15 Q HN 0.417 nan 8.270 nan 0.000 0.445 16 K N 2.893 123.178 120.400 -0.192 0.000 2.276 16 K HA 0.447 4.767 4.320 -0.000 0.000 0.283 16 K C -1.193 175.245 176.600 -0.269 0.000 1.044 16 K CA -0.325 55.821 56.287 -0.234 0.000 0.944 16 K CB 1.003 33.416 32.500 -0.145 0.000 1.012 16 K HN 0.416 nan 8.250 nan 0.000 0.472 17 V N 3.864 123.534 119.914 -0.407 0.000 2.680 17 V HA 0.254 4.374 4.120 -0.000 0.000 0.309 17 V C -0.832 175.144 176.094 -0.195 0.000 1.052 17 V CA -0.886 61.189 62.300 -0.375 0.000 0.908 17 V CB 1.841 33.242 31.823 -0.703 0.000 1.001 17 V HN 0.820 nan 8.190 nan 0.000 0.431 18 E N 3.869 124.021 120.200 -0.080 0.000 2.134 18 E HA 0.527 4.877 4.350 -0.000 0.000 0.278 18 E C -1.034 175.621 176.600 0.091 0.000 0.959 18 E CA -0.429 55.981 56.400 0.017 0.000 0.783 18 E CB 1.734 31.448 29.700 0.024 0.000 1.095 18 E HN 0.490 nan 8.360 nan 0.000 0.399 19 L N 2.923 124.231 121.223 0.142 0.000 2.395 19 L HA 0.299 4.639 4.340 -0.000 0.000 0.269 19 L C -0.084 176.907 176.870 0.202 0.000 1.133 19 L CA -0.830 54.138 54.840 0.213 0.000 0.812 19 L CB 0.768 42.952 42.059 0.209 0.000 1.125 19 L HN 0.357 nan 8.230 nan 0.000 0.452 20 V N -1.108 118.954 119.914 0.246 0.000 2.349 20 V HA 0.341 4.461 4.120 -0.000 0.000 0.284 20 V C -0.449 175.790 176.094 0.242 0.000 1.014 20 V CA -1.089 61.345 62.300 0.225 0.000 0.826 20 V CB 0.989 32.951 31.823 0.232 0.000 1.009 20 V HN 0.633 nan 8.190 nan 0.000 0.431 21 D N 6.658 127.184 120.400 0.209 0.000 3.360 21 D HA -0.044 4.596 4.640 -0.000 0.000 0.192 21 D C -2.251 174.174 176.300 0.209 0.000 1.037 21 D CA 0.621 54.740 54.000 0.199 0.000 0.720 21 D CB 0.417 41.323 40.800 0.178 0.000 1.140 21 D HN 0.526 nan 8.370 nan 0.000 0.529 22 P HA 0.099 nan 4.420 nan 0.000 0.267 22 P C -2.247 175.036 177.300 -0.029 0.000 1.200 22 P CA -0.944 62.213 63.100 0.095 0.000 0.772 22 P CB 0.145 31.870 31.700 0.041 0.000 0.855 23 P HA 0.322 nan 4.420 nan 0.000 0.253 23 P C -0.965 176.107 177.300 -0.379 0.000 1.872 23 P CA -0.378 62.582 63.100 -0.234 0.000 1.148 23 P CB -0.053 31.497 31.700 -0.251 0.000 1.753 24 F N -0.324 119.684 119.950 0.097 0.000 2.380 24 F HA 0.423 4.950 4.527 -0.000 0.000 0.321 24 F C 0.987 176.823 175.800 0.060 0.000 1.103 24 F CA -0.888 57.130 58.000 0.030 0.000 1.067 24 F CB 0.911 39.928 39.000 0.028 0.000 1.265 24 F HN -0.265 nan 8.300 nan 0.000 0.517 25 V N 0.334 120.348 119.914 0.166 0.000 2.555 25 V HA 0.247 4.367 4.120 -0.000 0.000 0.302 25 V C -0.419 175.753 176.094 0.130 0.000 1.038 25 V CA -1.092 61.264 62.300 0.093 0.000 0.887 25 V CB 1.282 33.116 31.823 0.018 0.000 0.991 25 V HN 0.828 nan 8.190 nan 0.000 0.434 26 H N 2.613 121.817 119.070 0.222 0.000 2.913 26 H HA 0.496 5.052 4.556 -0.000 0.000 0.365 26 H C 0.336 175.832 175.328 0.280 0.000 1.155 26 H CA 0.278 56.458 56.048 0.220 0.000 1.417 26 H CB 0.304 30.198 29.762 0.220 0.000 1.386 26 H HN 0.884 nan 8.280 nan 0.000 0.614 27 A N 2.768 125.802 122.820 0.357 0.000 2.483 27 A HA 0.373 4.693 4.320 -0.000 0.000 0.238 27 A C 0.042 177.846 177.584 0.366 0.000 1.070 27 A CA 0.512 52.680 52.037 0.217 0.000 0.770 27 A CB -0.384 18.696 19.000 0.133 0.000 1.008 27 A HN 1.118 nan 8.150 nan 0.000 0.497 28 H N -1.170 117.979 119.070 0.133 0.000 2.904 28 H HA 0.587 5.143 4.556 -0.000 0.000 0.290 28 H C -1.166 174.222 175.328 0.101 0.000 1.437 28 H CA -0.247 55.893 56.048 0.153 0.000 1.147 28 H CB 0.448 30.291 29.762 0.134 0.000 1.824 28 H HN 0.948 nan 8.280 nan 0.000 0.505 29 S N -0.150 115.697 115.700 0.245 0.000 2.532 29 S HA 0.256 4.726 4.470 -0.000 0.000 0.301 29 S C 0.550 175.325 174.600 0.293 0.000 1.083 29 S CA -0.771 57.504 58.200 0.124 0.000 1.025 29 S CB 3.043 66.287 63.200 0.075 0.000 1.056 29 S HN 0.715 nan 8.310 nan 0.000 0.494 30 Q N 0.630 120.495 119.800 0.109 0.000 2.096 30 Q HA 0.099 4.439 4.340 -0.000 0.000 0.197 30 Q C -0.010 176.103 176.000 0.187 0.000 0.964 30 Q CA 0.927 56.797 55.803 0.111 0.000 0.838 30 Q CB -0.007 28.636 28.738 -0.159 0.000 0.906 30 Q HN 0.632 nan 8.270 nan 0.000 0.444 31 V N 1.609 121.551 119.914 0.046 0.000 2.407 31 V HA 0.326 4.446 4.120 -0.000 0.000 0.278 31 V C -0.129 175.873 176.094 -0.153 0.000 1.037 31 V CA -0.772 61.512 62.300 -0.026 0.000 0.900 31 V CB 1.039 32.823 31.823 -0.066 0.000 0.983 31 V HN 0.219 nan 8.190 nan 0.000 0.459 32 A N 3.751 126.335 122.820 -0.394 0.000 2.545 32 A HA 0.120 4.439 4.320 -0.000 0.000 0.253 32 A C 1.119 178.545 177.584 -0.263 0.000 1.074 32 A CA 0.036 51.695 52.037 -0.631 0.000 0.760 32 A CB -0.163 18.484 19.000 -0.588 0.000 1.005 32 A HN 0.974 nan 8.150 nan 0.000 0.506 33 E N 1.967 122.050 120.200 -0.194 0.000 2.268 33 E HA 0.050 4.399 4.350 -0.000 0.000 0.195 33 E C 1.223 177.774 176.600 -0.081 0.000 0.995 33 E CA 0.910 57.249 56.400 -0.102 0.000 0.836 33 E CB 0.160 29.821 29.700 -0.064 0.000 0.763 33 E HN 0.839 nan 8.360 nan 0.000 0.491 34 G N -0.172 108.574 108.800 -0.090 0.000 3.255 34 G HA2 0.457 4.417 3.960 -0.000 0.000 0.161 34 G HA3 0.457 4.417 3.960 -0.000 0.000 0.161 34 G C -0.217 174.650 174.900 -0.054 0.000 1.173 34 G CA -0.135 44.929 45.100 -0.059 0.000 1.106 34 G HN 0.229 nan 8.290 nan 0.000 0.650 35 G N -0.403 108.377 108.800 -0.033 0.000 2.705 35 G HA2 0.648 4.607 3.960 -0.000 0.000 0.299 35 G HA3 0.648 4.607 3.960 -0.000 0.000 0.299 35 G C -2.809 172.087 174.900 -0.006 0.000 1.315 35 G CA -1.220 43.870 45.100 -0.018 0.000 1.045 35 G HN 0.423 nan 8.290 nan 0.000 0.517 36 P HA 0.189 nan 4.420 nan 0.000 0.267 36 P C -0.507 176.832 177.300 0.064 0.000 1.200 36 P CA 0.236 63.366 63.100 0.051 0.000 0.772 36 P CB 0.610 32.363 31.700 0.088 0.000 0.855 37 K N 0.164 120.610 120.400 0.077 0.000 2.495 37 K HA 0.611 4.931 4.320 -0.000 0.000 0.268 37 K C -1.482 175.167 176.600 0.083 0.000 1.008 37 K CA -1.074 55.245 56.287 0.053 0.000 0.882 37 K CB 1.032 33.538 32.500 0.010 0.000 1.443 37 K HN 0.000 nan 8.250 nan 0.000 0.447 38 V N 1.791 121.716 119.914 0.018 0.000 2.333 38 V HA 0.197 4.317 4.120 -0.000 0.000 0.274 38 V C -0.415 175.636 176.094 -0.071 0.000 1.028 38 V CA -0.825 61.474 62.300 -0.003 0.000 0.851 38 V CB 1.288 33.066 31.823 -0.074 0.000 1.000 38 V HN 0.489 nan 8.190 nan 0.000 0.456 39 V N 5.317 125.179 119.914 -0.088 0.000 2.407 39 V HA 0.373 4.493 4.120 -0.000 0.000 0.278 39 V C 0.182 176.070 176.094 -0.343 0.000 1.037 39 V CA -0.625 61.541 62.300 -0.224 0.000 0.900 39 V CB 1.257 32.996 31.823 -0.139 0.000 0.983 39 V HN 0.891 nan 8.190 nan 0.000 0.459 40 E N 4.476 124.378 120.200 -0.496 0.000 2.166 40 E HA 0.647 4.997 4.350 -0.000 0.000 0.275 40 E C -1.491 174.731 176.600 -0.629 0.000 0.941 40 E CA -0.323 55.836 56.400 -0.402 0.000 0.784 40 E CB 1.824 31.385 29.700 -0.231 0.000 1.115 40 E HN 0.526 nan 8.360 nan 0.000 0.399 41 F N 0.348 120.249 119.950 -0.082 0.000 2.588 41 F HA 0.436 4.963 4.527 -0.000 0.000 0.314 41 F C 0.081 175.856 175.800 -0.041 0.000 1.069 41 F CA -0.715 57.242 58.000 -0.072 0.000 0.931 41 F CB 2.483 41.436 39.000 -0.077 0.000 1.260 41 F HN 0.153 nan 8.300 nan 0.000 0.465 42 T N 3.477 118.132 114.554 0.169 0.000 2.886 42 T HA 0.718 5.068 4.350 -0.000 0.000 0.292 42 T C -0.655 174.108 174.700 0.106 0.000 1.012 42 T CA -0.666 61.497 62.100 0.104 0.000 0.982 42 T CB 1.340 70.247 68.868 0.064 0.000 1.018 42 T HN 0.417 nan 8.240 nan 0.000 0.451 43 M N 2.483 122.139 119.600 0.094 0.000 2.484 43 M HA 0.600 5.080 4.480 -0.000 0.000 0.289 43 M C -1.355 175.027 176.300 0.136 0.000 1.206 43 M CA -1.049 54.319 55.300 0.113 0.000 0.892 43 M CB 2.712 35.362 32.600 0.084 0.000 1.712 43 M HN 0.261 nan 8.290 nan 0.000 0.462 44 V N 2.741 122.742 119.914 0.145 0.000 2.604 44 V HA 0.544 4.664 4.120 -0.000 0.000 0.305 44 V C -0.573 175.586 176.094 0.108 0.000 1.043 44 V CA -0.759 61.609 62.300 0.113 0.000 0.888 44 V CB 2.026 33.896 31.823 0.079 0.000 0.995 44 V HN 0.666 nan 8.190 nan 0.000 0.429 45 I N 3.489 124.081 120.570 0.038 0.000 2.342 45 I HA 0.389 4.559 4.170 -0.000 0.000 0.291 45 I C 0.257 176.303 176.117 -0.118 0.000 1.010 45 I CA 0.159 61.374 61.300 -0.143 0.000 1.308 45 I CB 0.846 38.638 38.000 -0.347 0.000 1.400 45 I HN 0.627 nan 8.210 nan 0.000 0.488 46 E N 5.801 125.919 120.200 -0.137 0.000 2.165 46 E HA 0.344 4.693 4.350 -0.000 0.000 0.266 46 E C -1.036 175.501 176.600 -0.105 0.000 0.889 46 E CA -0.694 55.660 56.400 -0.077 0.000 0.756 46 E CB 1.585 31.266 29.700 -0.031 0.000 1.131 46 E HN 0.497 nan 8.360 nan 0.000 0.411 47 E N 3.928 124.094 120.200 -0.056 0.000 2.089 47 E HA 0.173 4.523 4.350 -0.000 0.000 0.284 47 E C -0.565 176.034 176.600 -0.003 0.000 1.023 47 E CA -0.244 56.133 56.400 -0.038 0.000 0.819 47 E CB 0.686 30.397 29.700 0.019 0.000 1.076 47 E HN 0.348 nan 8.360 nan 0.000 0.396 48 K N 1.671 122.058 120.400 -0.021 0.000 2.556 48 K HA 0.427 4.747 4.320 -0.000 0.000 0.274 48 K C -0.991 175.553 176.600 -0.093 0.000 0.966 48 K CA -1.107 55.163 56.287 -0.029 0.000 0.865 48 K CB 1.638 34.117 32.500 -0.035 0.000 1.444 48 K HN 0.016 nan 8.250 nan 0.000 0.433 49 K N 2.240 122.548 120.400 -0.154 0.000 2.276 49 K HA 0.378 4.697 4.320 -0.000 0.000 0.283 49 K C -0.029 176.458 176.600 -0.188 0.000 1.044 49 K CA -0.497 55.626 56.287 -0.273 0.000 0.944 49 K CB 0.561 32.864 32.500 -0.328 0.000 1.012 49 K HN 0.622 nan 8.250 nan 0.000 0.472 50 I N -1.506 118.936 120.570 -0.213 0.000 2.828 50 I HA 0.457 4.627 4.170 -0.000 0.000 0.302 50 I C -0.722 175.263 176.117 -0.220 0.000 1.101 50 I CA -1.361 59.832 61.300 -0.179 0.000 1.031 50 I CB 1.954 39.861 38.000 -0.156 0.000 1.231 50 I HN 0.089 nan 8.210 nan 0.000 0.427 51 V N 5.062 124.870 119.914 -0.176 0.000 2.350 51 V HA 0.258 4.378 4.120 -0.000 0.000 0.276 51 V C 1.017 176.991 176.094 -0.200 0.000 1.028 51 V CA -0.377 61.814 62.300 -0.182 0.000 0.860 51 V CB 1.235 32.988 31.823 -0.117 0.000 0.990 51 V HN 0.793 nan 8.190 nan 0.000 0.453 52 I N 0.677 121.070 120.570 -0.295 0.000 3.883 52 I HA 0.375 4.545 4.170 -0.000 0.000 0.326 52 I C 0.184 176.202 176.117 -0.166 0.000 1.283 52 I CA 0.044 61.167 61.300 -0.295 0.000 1.161 52 I CB 0.225 37.886 38.000 -0.565 0.000 1.012 52 I HN 0.656 nan 8.210 nan 0.000 0.421 53 D N -0.324 120.004 120.400 -0.120 0.000 2.643 53 D HA 0.056 4.696 4.640 -0.000 0.000 0.283 53 D C 0.046 176.338 176.300 -0.013 0.000 1.242 53 D CA -0.400 53.589 54.000 -0.017 0.000 0.863 53 D CB 0.387 41.239 40.800 0.087 0.000 1.382 53 D HN 0.132 nan 8.370 nan 0.000 0.444 54 D N -0.871 119.536 120.400 0.011 0.000 2.371 54 D HA -0.039 4.601 4.640 -0.000 0.000 0.221 54 D C 0.896 177.205 176.300 0.017 0.000 0.986 54 D CA 0.368 54.373 54.000 0.009 0.000 0.899 54 D CB -0.014 40.794 40.800 0.013 0.000 0.902 54 D HN 0.386 nan 8.370 nan 0.000 0.530 55 A N 0.411 123.251 122.820 0.034 0.000 2.423 55 A HA 0.513 4.833 4.320 -0.000 0.000 0.246 55 A C 1.623 179.227 177.584 0.034 0.000 1.278 55 A CA 0.302 52.368 52.037 0.047 0.000 0.903 55 A CB -0.235 18.820 19.000 0.092 0.000 0.997 55 A HN 0.339 nan 8.150 nan 0.000 0.510 56 G N -0.149 108.650 108.800 -0.003 0.000 2.198 56 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.257 56 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.257 56 G C 0.215 175.081 174.900 -0.057 0.000 1.042 56 G CA 0.396 45.478 45.100 -0.031 0.000 0.791 56 G HN 0.561 nan 8.290 nan 0.000 0.502 57 T N 1.361 115.856 114.554 -0.098 0.000 2.752 57 T HA 0.376 4.726 4.350 -0.000 0.000 0.295 57 T C 0.496 175.036 174.700 -0.266 0.000 0.923 57 T CA 0.158 62.141 62.100 -0.195 0.000 1.112 57 T CB 1.080 69.703 68.868 -0.409 0.000 0.884 57 T HN 0.421 nan 8.240 nan 0.000 0.525 58 E N 2.044 122.121 120.200 -0.205 0.000 2.301 58 E HA 0.506 4.856 4.350 -0.000 0.000 0.275 58 E C -0.724 175.726 176.600 -0.250 0.000 1.030 58 E CA -0.604 55.663 56.400 -0.222 0.000 0.852 58 E CB 1.641 31.244 29.700 -0.162 0.000 1.060 58 E HN 0.247 nan 8.360 nan 0.000 0.401 59 V N 2.844 122.571 119.914 -0.311 0.000 2.760 59 V HA 0.093 4.213 4.120 -0.000 0.000 0.309 59 V C -0.651 175.298 176.094 -0.243 0.000 1.077 59 V CA -0.778 61.354 62.300 -0.280 0.000 0.910 59 V CB 2.031 33.516 31.823 -0.564 0.000 1.008 59 V HN 0.683 nan 8.190 nan 0.000 0.424 60 H N 3.673 122.711 119.070 -0.053 0.000 3.008 60 H HA 0.487 5.043 4.556 -0.000 0.000 0.268 60 H C 0.423 175.694 175.328 -0.096 0.000 1.323 60 H CA 0.230 56.254 56.048 -0.040 0.000 1.401 60 H CB 1.077 30.855 29.762 0.027 0.000 1.556 60 H HN 0.796 nan 8.280 nan 0.000 0.502 61 A N 3.641 126.426 122.820 -0.058 0.000 2.313 61 A HA 0.473 4.793 4.320 -0.000 0.000 0.261 61 A C 0.357 177.863 177.584 -0.130 0.000 1.090 61 A CA -0.400 51.594 52.037 -0.071 0.000 0.807 61 A CB 0.574 19.545 19.000 -0.049 0.000 1.055 61 A HN 0.710 nan 8.150 nan 0.000 0.492 62 M N 1.569 121.048 119.600 -0.201 0.000 1.999 62 M HA 0.462 4.941 4.480 -0.000 0.000 0.299 62 M C -0.378 175.720 176.300 -0.336 0.000 0.900 62 M CA 0.062 55.163 55.300 -0.331 0.000 0.904 62 M CB 1.653 33.974 32.600 -0.466 0.000 1.477 62 M HN 0.746 nan 8.290 nan 0.000 0.403 63 A N 2.864 125.518 122.820 -0.277 0.000 2.318 63 A HA 0.818 5.138 4.320 -0.000 0.000 0.317 63 A C -0.964 176.519 177.584 -0.169 0.000 1.159 63 A CA -0.513 51.409 52.037 -0.191 0.000 0.799 63 A CB 0.586 19.553 19.000 -0.055 0.000 1.194 63 A HN 0.643 nan 8.150 nan 0.000 0.479 64 F N 2.288 122.243 119.950 0.009 0.000 2.543 64 F HA 0.151 4.678 4.527 -0.000 0.000 0.375 64 F C 1.094 176.924 175.800 0.051 0.000 1.075 64 F CA 0.723 58.743 58.000 0.035 0.000 1.225 64 F CB 0.173 39.237 39.000 0.108 0.000 1.099 64 F HN 0.728 nan 8.300 nan 0.000 0.561 65 N N 1.994 120.828 118.700 0.223 0.000 2.681 65 N HA -0.220 4.520 4.740 -0.000 0.000 0.250 65 N C 1.129 176.704 175.510 0.108 0.000 1.133 65 N CA 1.342 54.483 53.050 0.152 0.000 0.732 65 N CB -1.361 37.226 38.487 0.167 0.000 1.107 65 N HN 1.089 nan 8.380 nan 0.000 0.559 66 G N -2.440 106.404 108.800 0.074 0.000 2.184 66 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.264 66 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.264 66 G C 0.237 175.168 174.900 0.051 0.000 0.975 66 G CA 1.420 46.546 45.100 0.043 0.000 0.642 66 G HN 1.167 nan 8.290 nan 0.000 0.536 67 T N -2.714 111.891 114.554 0.086 0.000 2.942 67 T HA 0.742 5.091 4.350 -0.000 0.000 0.289 67 T C -0.614 174.139 174.700 0.088 0.000 1.044 67 T CA -0.558 61.593 62.100 0.085 0.000 1.023 67 T CB 3.081 72.013 68.868 0.107 0.000 1.123 67 T HN 0.828 nan 8.240 nan 0.000 0.512 68 V N 3.573 123.527 119.914 0.066 0.000 2.419 68 V HA 0.450 4.570 4.120 -0.000 0.000 0.287 68 V C -2.185 173.913 176.094 0.008 0.000 1.017 68 V CA -1.738 60.596 62.300 0.057 0.000 0.844 68 V CB 1.608 33.487 31.823 0.094 0.000 1.011 68 V HN 0.854 nan 8.190 nan 0.000 0.429 69 P HA 0.256 nan 4.420 nan 0.000 0.275 69 P C 0.307 177.704 177.300 0.161 0.000 1.266 69 P CA 0.036 63.159 63.100 0.039 0.000 0.793 69 P CB 1.102 32.786 31.700 -0.028 0.000 1.074 70 G N 0.154 109.101 108.800 0.246 0.000 2.599 70 G HA2 0.362 4.322 3.960 -0.000 0.000 0.264 70 G HA3 0.362 4.322 3.960 -0.000 0.000 0.264 70 G C -2.302 172.786 174.900 0.313 0.000 1.200 70 G CA -1.213 44.093 45.100 0.344 0.000 0.896 70 G HN 0.419 nan 8.290 nan 0.000 0.536 71 P HA 0.084 nan 4.420 nan 0.000 0.270 71 P C -0.541 176.833 177.300 0.123 0.000 1.223 71 P CA -0.403 62.834 63.100 0.228 0.000 0.785 71 P CB 1.066 32.882 31.700 0.194 0.000 0.923 72 L N 2.353 123.580 121.223 0.007 0.000 2.276 72 L HA 0.335 4.675 4.340 -0.000 0.000 0.286 72 L C 0.097 176.941 176.870 -0.043 0.000 1.061 72 L CA -0.114 54.606 54.840 -0.201 0.000 0.807 72 L CB 0.146 41.993 42.059 -0.352 0.000 1.177 72 L HN 0.279 nan 8.230 nan 0.000 0.429 73 M N 5.162 124.697 119.600 -0.108 0.000 2.300 73 M HA 0.506 4.986 4.480 -0.000 0.000 0.348 73 M C -1.013 175.259 176.300 -0.047 0.000 1.151 73 M CA -0.720 54.447 55.300 -0.221 0.000 1.046 73 M CB 1.867 33.997 32.600 -0.783 0.000 1.647 73 M HN 0.280 nan 8.290 nan 0.000 0.451 74 V N 3.986 124.061 119.914 0.268 0.000 2.540 74 V HA 0.765 4.885 4.120 -0.000 0.000 0.302 74 V C -0.295 175.911 176.094 0.187 0.000 1.035 74 V CA -0.661 61.665 62.300 0.043 0.000 0.873 74 V CB 1.897 33.507 31.823 -0.354 0.000 0.992 74 V HN 0.781 nan 8.190 nan 0.000 0.428 75 V N 1.256 121.185 119.914 0.026 0.000 3.165 75 V HA 0.697 4.817 4.120 -0.000 0.000 0.309 75 V C -1.026 174.985 176.094 -0.137 0.000 1.267 75 V CA -0.818 61.510 62.300 0.048 0.000 1.067 75 V CB 2.486 34.349 31.823 0.066 0.000 1.082 75 V HN 0.803 nan 8.190 nan 0.000 0.451 76 H N 0.105 119.204 119.070 0.049 0.000 2.616 76 H HA 0.438 4.993 4.556 -0.000 0.000 0.353 76 H C -0.593 174.742 175.328 0.013 0.000 1.170 76 H CA -0.436 55.637 56.048 0.041 0.000 1.212 76 H CB 2.021 31.803 29.762 0.035 0.000 1.653 76 H HN 0.835 nan 8.280 nan 0.000 0.537 77 Q N 1.162 121.050 119.800 0.145 0.000 2.263 77 Q HA -0.099 4.241 4.340 -0.000 0.000 0.289 77 Q C -0.407 175.605 176.000 0.021 0.000 1.061 77 Q CA 0.691 56.537 55.803 0.072 0.000 0.927 77 Q CB 0.213 29.006 28.738 0.091 0.000 1.154 77 Q HN 0.682 nan 8.270 nan 0.000 0.378 78 D N 1.564 121.924 120.400 -0.065 0.000 2.839 78 D HA -0.150 4.490 4.640 -0.000 0.000 0.194 78 D C -0.791 175.360 176.300 -0.249 0.000 0.988 78 D CA 0.942 54.849 54.000 -0.154 0.000 1.009 78 D CB -0.599 40.154 40.800 -0.078 0.000 1.067 78 D HN 0.569 nan 8.370 nan 0.000 0.444 79 D N -0.609 119.695 120.400 -0.160 0.000 2.377 79 D HA 0.289 4.929 4.640 -0.000 0.000 0.245 79 D C 0.286 176.390 176.300 -0.327 0.000 1.196 79 D CA 0.231 54.161 54.000 -0.116 0.000 0.962 79 D CB 0.262 41.060 40.800 -0.003 0.000 1.127 79 D HN 0.036 nan 8.370 nan 0.000 0.471 80 Y N 0.077 120.287 120.300 -0.149 0.000 2.341 80 Y HA 0.378 4.928 4.550 -0.000 0.000 0.337 80 Y C 0.148 175.856 175.900 -0.321 0.000 1.014 80 Y CA -0.781 57.169 58.100 -0.250 0.000 1.111 80 Y CB 1.316 39.673 38.460 -0.173 0.000 1.194 80 Y HN 0.106 nan 8.280 nan 0.000 0.462 81 L N 4.056 124.987 121.223 -0.486 0.000 2.265 81 L HA 0.450 4.790 4.340 -0.000 0.000 0.289 81 L C -0.510 176.158 176.870 -0.336 0.000 1.033 81 L CA -0.356 54.223 54.840 -0.435 0.000 0.814 81 L CB 0.792 42.358 42.059 -0.821 0.000 1.203 81 L HN 0.701 nan 8.230 nan 0.000 0.423 82 E N 5.916 126.055 120.200 -0.103 0.000 2.129 82 E HA 0.305 4.655 4.350 -0.000 0.000 0.268 82 E C -1.678 174.943 176.600 0.035 0.000 0.900 82 E CA -0.656 55.713 56.400 -0.053 0.000 0.755 82 E CB 1.413 31.079 29.700 -0.057 0.000 1.117 82 E HN 0.506 nan 8.360 nan 0.000 0.410 83 L N 4.434 125.691 121.223 0.057 0.000 2.322 83 L HA 0.517 4.857 4.340 -0.000 0.000 0.281 83 L C -1.031 175.894 176.870 0.092 0.000 1.014 83 L CA -0.306 54.605 54.840 0.119 0.000 0.815 83 L CB 1.903 44.060 42.059 0.164 0.000 1.247 83 L HN 0.546 nan 8.230 nan 0.000 0.421 84 T N 6.082 120.687 114.554 0.084 0.000 2.756 84 T HA 0.432 4.782 4.350 -0.000 0.000 0.290 84 T C -0.380 174.368 174.700 0.080 0.000 0.985 84 T CA -0.249 61.892 62.100 0.068 0.000 0.955 84 T CB 1.165 70.062 68.868 0.049 0.000 0.930 84 T HN 0.416 nan 8.240 nan 0.000 0.451 85 L N 5.402 126.677 121.223 0.086 0.000 2.322 85 L HA 0.702 5.042 4.340 -0.000 0.000 0.281 85 L C -1.149 175.780 176.870 0.098 0.000 1.014 85 L CA -0.560 54.343 54.840 0.104 0.000 0.815 85 L CB 0.893 43.024 42.059 0.120 0.000 1.247 85 L HN 0.600 nan 8.230 nan 0.000 0.421 86 I N 4.165 124.797 120.570 0.103 0.000 2.465 86 I HA 0.404 4.574 4.170 -0.000 0.000 0.291 86 I C -0.686 175.489 176.117 0.096 0.000 1.014 86 I CA -0.670 60.683 61.300 0.087 0.000 1.093 86 I CB 1.895 39.938 38.000 0.072 0.000 1.267 86 I HN 0.530 nan 8.210 nan 0.000 0.431 87 N N 7.625 126.382 118.700 0.096 0.000 2.626 87 N HA 0.418 5.158 4.740 -0.000 0.000 0.242 87 N C -2.750 172.811 175.510 0.085 0.000 1.005 87 N CA -2.202 50.916 53.050 0.114 0.000 0.905 87 N CB 1.164 39.742 38.487 0.152 0.000 1.128 87 N HN 0.134 nan 8.380 nan 0.000 0.512 88 P HA -0.068 nan 4.420 nan 0.000 0.264 88 P C 0.465 177.797 177.300 0.052 0.000 1.173 88 P CA 0.363 63.495 63.100 0.054 0.000 0.761 88 P CB 0.420 32.148 31.700 0.047 0.000 0.794 89 E N 0.794 121.019 120.200 0.041 0.000 2.472 89 E HA -0.120 4.229 4.350 -0.000 0.000 0.200 89 E C 0.598 177.218 176.600 0.033 0.000 1.046 89 E CA 1.124 57.545 56.400 0.035 0.000 0.871 89 E CB -0.733 28.984 29.700 0.028 0.000 0.806 89 E HN 0.453 nan 8.360 nan 0.000 0.533 90 T N -1.793 112.783 114.554 0.036 0.000 3.081 90 T HA 0.056 4.406 4.350 -0.000 0.000 0.255 90 T C 0.732 175.457 174.700 0.042 0.000 1.113 90 T CA -0.370 61.751 62.100 0.035 0.000 1.082 90 T CB -0.105 68.783 68.868 0.033 0.000 0.939 90 T HN -0.054 nan 8.240 nan 0.000 0.506 91 N N 2.414 121.145 118.700 0.052 0.000 2.399 91 N HA 0.244 4.984 4.740 -0.000 0.000 0.250 91 N C 1.312 176.852 175.510 0.049 0.000 1.272 91 N CA 0.465 53.555 53.050 0.068 0.000 0.928 91 N CB 1.218 39.772 38.487 0.113 0.000 1.158 91 N HN 0.448 nan 8.380 nan 0.000 0.463 92 T N -2.829 111.751 114.554 0.044 0.000 3.010 92 T HA 0.377 4.727 4.350 -0.000 0.000 0.257 92 T C 0.548 175.241 174.700 -0.010 0.000 1.020 92 T CA 0.017 62.129 62.100 0.020 0.000 0.938 92 T CB -0.072 68.812 68.868 0.027 0.000 1.049 92 T HN 0.216 nan 8.240 nan 0.000 0.522 93 L N 0.997 122.185 121.223 -0.060 0.000 2.309 93 L HA 0.658 4.998 4.340 -0.000 0.000 0.261 93 L C -0.096 176.556 176.870 -0.363 0.000 1.021 93 L CA -1.433 53.297 54.840 -0.183 0.000 0.823 93 L CB 2.092 44.028 42.059 -0.205 0.000 1.366 93 L HN 0.111 nan 8.230 nan 0.000 0.423 94 M N 1.243 120.662 119.600 -0.301 0.000 2.274 94 M HA 0.389 4.869 4.480 -0.000 0.000 0.344 94 M C -1.322 174.742 176.300 -0.394 0.000 1.161 94 M CA 0.143 55.304 55.300 -0.232 0.000 1.126 94 M CB 0.728 33.267 32.600 -0.102 0.000 1.522 94 M HN 0.559 nan 8.290 nan 0.000 0.461 95 H N 2.344 121.449 119.070 0.059 0.000 2.980 95 H HA 0.559 5.114 4.556 -0.000 0.000 0.367 95 H C -1.104 174.251 175.328 0.045 0.000 1.206 95 H CA -0.682 55.401 56.048 0.059 0.000 1.126 95 H CB 1.893 31.695 29.762 0.067 0.000 1.838 95 H HN 0.802 nan 8.280 nan 0.000 0.552 96 N N 0.620 119.429 118.700 0.182 0.000 3.316 96 N HA 0.451 5.190 4.740 -0.000 0.000 0.300 96 N C -1.318 174.266 175.510 0.123 0.000 1.567 96 N CA -0.718 52.404 53.050 0.119 0.000 0.821 96 N CB 1.995 40.517 38.487 0.058 0.000 1.748 96 N HN 0.607 nan 8.380 nan 0.000 0.603 97 I N -0.813 119.786 120.570 0.049 0.000 2.656 97 I HA 0.362 4.532 4.170 -0.000 0.000 0.292 97 I C -1.844 174.186 176.117 -0.146 0.000 1.144 97 I CA -0.505 60.757 61.300 -0.063 0.000 1.038 97 I CB 2.009 39.899 38.000 -0.184 0.000 1.244 97 I HN 0.582 nan 8.210 nan 0.000 0.420 98 D N 7.084 127.300 120.400 -0.305 0.000 2.462 98 D HA 0.320 4.960 4.640 -0.000 0.000 0.245 98 D C -1.566 174.563 176.300 -0.285 0.000 1.122 98 D CA -0.102 53.743 54.000 -0.259 0.000 0.864 98 D CB 0.774 41.352 40.800 -0.368 0.000 1.098 98 D HN 0.187 nan 8.370 nan 0.000 0.541 99 F N 2.637 122.489 119.950 -0.162 0.000 2.411 99 F HA 0.259 4.786 4.527 -0.000 0.000 0.355 99 F C 1.891 177.633 175.800 -0.096 0.000 1.117 99 F CA -0.454 57.446 58.000 -0.167 0.000 1.139 99 F CB 1.144 39.895 39.000 -0.415 0.000 1.120 99 F HN 0.497 nan 8.300 nan 0.000 0.493 100 H N 1.886 121.011 119.070 0.092 0.000 2.545 100 H HA -0.054 4.502 4.556 -0.000 0.000 0.282 100 H C 1.782 177.035 175.328 -0.125 0.000 1.020 100 H CA 0.482 56.581 56.048 0.086 0.000 1.243 100 H CB 0.468 30.386 29.762 0.260 0.000 1.377 100 H HN 0.753 nan 8.280 nan 0.000 0.581 101 A N 0.968 123.617 122.820 -0.286 0.000 2.123 101 A HA 0.309 4.629 4.320 -0.000 0.000 0.214 101 A C 1.380 178.536 177.584 -0.714 0.000 1.152 101 A CA 0.401 51.872 52.037 -0.944 0.000 0.728 101 A CB 0.072 18.614 19.000 -0.764 0.000 0.814 101 A HN 0.298 nan 8.150 nan 0.000 0.464 102 A N -0.378 121.981 122.820 -0.768 0.000 2.293 102 A HA 0.581 4.901 4.320 -0.000 0.000 0.302 102 A C -0.018 177.361 177.584 -0.342 0.000 1.119 102 A CA -0.110 51.438 52.037 -0.814 0.000 0.823 102 A CB 0.260 18.582 19.000 -1.130 0.000 1.097 102 A HN 0.171 nan 8.150 nan 0.000 0.491 103 T N 1.065 115.487 114.554 -0.220 0.000 2.788 103 T HA 0.676 5.026 4.350 -0.000 0.000 0.296 103 T C 0.154 174.815 174.700 -0.066 0.000 1.009 103 T CA 0.461 62.498 62.100 -0.106 0.000 0.949 103 T CB 0.741 69.572 68.868 -0.062 0.000 0.946 103 T HN 2.021 nan 8.240 nan 0.000 0.453 104 G N 1.775 110.544 108.800 -0.052 0.000 2.357 104 G HA2 0.454 4.414 3.960 -0.000 0.000 0.643 104 G HA3 0.454 4.414 3.960 -0.000 0.000 0.643 104 G C 0.040 174.929 174.900 -0.019 0.000 1.358 104 G CA -0.258 44.827 45.100 -0.024 0.000 0.986 104 G HN 1.384 nan 8.290 nan 0.000 0.620 105 A N -0.674 122.144 122.820 -0.003 0.000 2.120 105 A HA 0.087 4.407 4.320 -0.000 0.000 0.266 105 A C 1.538 179.124 177.584 0.003 0.000 1.315 105 A CA 1.898 53.938 52.037 0.005 0.000 0.783 105 A CB -1.702 17.306 19.000 0.014 0.000 1.083 105 A HN 2.390 nan 8.150 nan 0.000 0.344 106 L N -3.165 118.058 121.223 -0.000 0.000 3.597 106 L HA -0.293 4.047 4.340 -0.000 0.000 0.440 106 L C 1.547 178.417 176.870 -0.000 0.000 1.277 106 L CA 0.711 55.554 54.840 0.004 0.000 0.852 106 L CB -2.007 40.059 42.059 0.012 0.000 1.708 106 L HN 2.185 nan 8.230 nan 0.000 0.885 107 G N -1.645 107.144 108.800 -0.017 0.000 2.184 107 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.264 107 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.264 107 G C 1.158 176.055 174.900 -0.005 0.000 0.975 107 G CA 0.720 45.803 45.100 -0.027 0.000 0.642 107 G HN 1.886 nan 8.290 nan 0.000 0.536 108 G N -1.745 107.060 108.800 0.009 0.000 2.218 108 G HA2 0.129 4.089 3.960 -0.000 0.000 0.216 108 G HA3 0.129 4.089 3.960 -0.000 0.000 0.216 108 G C 1.902 176.835 174.900 0.054 0.000 0.994 108 G CA 1.069 46.203 45.100 0.057 0.000 0.637 108 G HN 1.849 nan 8.290 nan 0.000 0.505 109 G N 0.747 109.561 108.800 0.022 0.000 2.448 109 G HA2 0.230 4.190 3.960 -0.000 0.000 0.219 109 G HA3 0.230 4.190 3.960 -0.000 0.000 0.219 109 G C 1.641 176.554 174.900 0.021 0.000 1.127 109 G CA 1.777 46.885 45.100 0.013 0.000 0.766 109 G HN 1.440 nan 8.290 nan 0.000 0.552 110 G N 0.231 109.044 108.800 0.021 0.000 2.572 110 G HA2 0.082 4.042 3.960 -0.000 0.000 0.216 110 G HA3 0.082 4.042 3.960 -0.000 0.000 0.216 110 G C 1.470 176.386 174.900 0.026 0.000 1.133 110 G CA 0.115 45.227 45.100 0.020 0.000 0.791 110 G HN 0.432 nan 8.290 nan 0.000 0.538 111 L N 0.966 122.210 121.223 0.035 0.000 2.640 111 L HA 0.184 4.524 4.340 -0.000 0.000 0.230 111 L C 1.770 178.670 176.870 0.050 0.000 1.123 111 L CA 0.839 55.704 54.840 0.041 0.000 0.900 111 L CB 0.469 42.556 42.059 0.047 0.000 1.146 111 L HN 0.258 nan 8.230 nan 0.000 0.484 112 T N -4.844 109.743 114.554 0.054 0.000 3.252 112 T HA 0.220 4.570 4.350 -0.000 0.000 0.286 112 T C 0.302 175.040 174.700 0.063 0.000 1.013 112 T CA -0.457 61.682 62.100 0.066 0.000 0.914 112 T CB -0.093 68.827 68.868 0.086 0.000 1.131 112 T HN 0.077 nan 8.240 nan 0.000 0.529 113 E N 2.545 122.772 120.200 0.045 0.000 2.265 113 E HA 0.384 4.734 4.350 -0.000 0.000 0.272 113 E C 0.028 176.652 176.600 0.040 0.000 1.067 113 E CA -0.214 56.208 56.400 0.037 0.000 0.900 113 E CB 0.495 30.205 29.700 0.017 0.000 1.017 113 E HN 0.690 nan 8.360 nan 0.000 0.431 114 I N 0.375 120.976 120.570 0.052 0.000 2.533 114 I HA 0.437 4.606 4.170 -0.000 0.000 0.290 114 I C -0.709 175.431 176.117 0.039 0.000 1.056 114 I CA -1.116 60.216 61.300 0.052 0.000 1.057 114 I CB 1.795 39.841 38.000 0.076 0.000 1.240 114 I HN 0.209 nan 8.210 nan 0.000 0.423 115 N N 5.491 124.204 118.700 0.022 0.000 2.434 115 N HA 0.457 5.197 4.740 -0.000 0.000 0.266 115 N C -2.722 172.804 175.510 0.026 0.000 1.223 115 N CA -1.323 51.731 53.050 0.005 0.000 0.972 115 N CB 0.388 38.874 38.487 -0.002 0.000 1.207 115 N HN 0.451 nan 8.380 nan 0.000 0.525 116 P HA 0.042 nan 4.420 nan 0.000 0.260 116 P C 0.390 177.711 177.300 0.034 0.000 1.185 116 P CA 1.126 64.250 63.100 0.038 0.000 0.763 116 P CB 0.246 31.963 31.700 0.028 0.000 0.776 117 G N 1.902 110.727 108.800 0.042 0.000 2.168 117 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.197 117 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.197 117 G C -0.091 174.831 174.900 0.035 0.000 0.997 117 G CA -0.435 44.685 45.100 0.034 0.000 0.658 117 G HN 0.513 nan 8.290 nan 0.000 0.513 118 E N -0.301 119.925 120.200 0.043 0.000 2.393 118 E HA 0.705 5.055 4.350 -0.000 0.000 0.265 118 E C -0.163 176.468 176.600 0.053 0.000 0.941 118 E CA -0.900 55.526 56.400 0.043 0.000 0.801 118 E CB 1.899 31.623 29.700 0.040 0.000 1.313 118 E HN 0.412 nan 8.360 nan 0.000 0.435 119 K N -0.513 119.916 120.400 0.049 0.000 2.533 119 K HA 0.699 5.019 4.320 -0.000 0.000 0.272 119 K C -1.251 175.380 176.600 0.052 0.000 0.985 119 K CA -0.673 55.647 56.287 0.055 0.000 0.876 119 K CB 2.521 35.049 32.500 0.048 0.000 1.452 119 K HN 0.448 nan 8.250 nan 0.000 0.439 120 T N 0.484 115.073 114.554 0.058 0.000 2.802 120 T HA 0.545 4.895 4.350 -0.000 0.000 0.311 120 T C -1.776 172.958 174.700 0.057 0.000 1.405 120 T CA -0.806 61.327 62.100 0.054 0.000 1.016 120 T CB 1.056 69.961 68.868 0.061 0.000 1.352 120 T HN 0.574 nan 8.240 nan 0.000 0.498 121 I N 3.397 123.997 120.570 0.050 0.000 2.478 121 I HA 0.555 4.725 4.170 -0.000 0.000 0.287 121 I C -1.205 174.945 176.117 0.054 0.000 1.042 121 I CA -0.941 60.388 61.300 0.048 0.000 1.067 121 I CB 1.907 39.923 38.000 0.026 0.000 1.233 121 I HN 0.461 nan 8.210 nan 0.000 0.431 122 L N 7.233 128.501 121.223 0.074 0.000 2.346 122 L HA 0.665 5.005 4.340 -0.000 0.000 0.274 122 L C -0.797 176.114 176.870 0.068 0.000 1.007 122 L CA -0.174 54.720 54.840 0.090 0.000 0.818 122 L CB 1.773 43.920 42.059 0.145 0.000 1.284 122 L HN 0.617 nan 8.230 nan 0.000 0.424 123 R N 3.917 124.457 120.500 0.067 0.000 2.686 123 R HA 0.711 5.051 4.340 -0.000 0.000 0.286 123 R C -1.919 174.454 176.300 0.123 0.000 0.969 123 R CA -0.577 55.538 56.100 0.025 0.000 0.898 123 R CB 1.614 31.916 30.300 0.004 0.000 1.183 123 R HN 0.689 nan 8.270 nan 0.000 0.456 124 F N 0.294 120.221 119.950 -0.037 0.000 2.631 124 F HA 0.485 5.011 4.527 -0.000 0.000 0.308 124 F C -1.457 174.292 175.800 -0.084 0.000 1.097 124 F CA -1.188 56.775 58.000 -0.061 0.000 0.952 124 F CB 1.293 40.192 39.000 -0.169 0.000 1.307 124 F HN 0.298 nan 8.300 nan 0.000 0.450 125 K N 2.185 122.608 120.400 0.039 0.000 2.234 125 K HA 0.699 5.019 4.320 -0.000 0.000 0.282 125 K C -0.464 176.083 176.600 -0.088 0.000 1.039 125 K CA -0.522 55.571 56.287 -0.324 0.000 0.928 125 K CB 1.271 33.555 32.500 -0.360 0.000 1.039 125 K HN 0.938 nan 8.250 nan 0.000 0.470 126 A N 3.829 126.509 122.820 -0.233 0.000 2.922 126 A HA 0.093 4.413 4.320 -0.000 0.000 0.298 126 A C 1.017 178.556 177.584 -0.075 0.000 1.588 126 A CA -0.398 51.601 52.037 -0.063 0.000 1.288 126 A CB -0.479 18.452 19.000 -0.115 0.000 1.130 126 A HN 0.933 nan 8.150 nan 0.000 0.557 127 T N -0.765 113.757 114.554 -0.053 0.000 2.985 127 T HA 0.066 4.416 4.350 -0.000 0.000 0.266 127 T C 0.699 175.400 174.700 0.002 0.000 1.076 127 T CA 0.907 62.983 62.100 -0.041 0.000 1.135 127 T CB -0.157 68.690 68.868 -0.035 0.000 0.890 127 T HN 0.506 nan 8.240 nan 0.000 0.480 128 K N 2.912 123.318 120.400 0.009 0.000 2.274 128 K HA 0.424 4.744 4.320 -0.000 0.000 0.262 128 K C -2.934 173.793 176.600 0.212 0.000 0.961 128 K CA -2.478 53.873 56.287 0.107 0.000 0.833 128 K CB 1.852 34.447 32.500 0.159 0.000 1.102 128 K HN 0.156 nan 8.250 nan 0.000 0.436 129 P HA 0.246 nan 4.420 nan 0.000 0.281 129 P C -0.200 177.102 177.300 0.004 0.000 1.252 129 P CA 0.028 63.252 63.100 0.208 0.000 0.778 129 P CB 1.484 33.319 31.700 0.225 0.000 0.895 130 G N 1.306 109.982 108.800 -0.206 0.000 2.359 130 G HA2 0.311 4.271 3.960 -0.000 0.000 0.293 130 G HA3 0.311 4.271 3.960 -0.000 0.000 0.293 130 G C -1.193 173.292 174.900 -0.693 0.000 1.300 130 G CA -0.355 44.057 45.100 -1.147 0.000 0.888 130 G HN 0.494 nan 8.290 nan 0.000 0.541 131 V N -2.079 117.332 119.914 -0.838 0.000 2.472 131 V HA 0.937 5.057 4.120 -0.000 0.000 0.290 131 V C -0.596 175.183 176.094 -0.525 0.000 1.037 131 V CA -0.996 61.083 62.300 -0.368 0.000 0.908 131 V CB 0.950 32.651 31.823 -0.202 0.000 0.985 131 V HN 0.799 nan 8.190 nan 0.000 0.454 132 F N 1.656 121.579 119.950 -0.046 0.000 2.599 132 F HA 0.713 5.240 4.527 -0.000 0.000 0.311 132 F C 0.093 175.881 175.800 -0.020 0.000 1.076 132 F CA -0.986 57.028 58.000 0.022 0.000 0.937 132 F CB 2.186 41.237 39.000 0.087 0.000 1.282 132 F HN 0.417 nan 8.300 nan 0.000 0.460 133 V N 2.168 122.149 119.914 0.111 0.000 2.834 133 V HA 0.313 4.433 4.120 -0.000 0.000 0.301 133 V C -0.925 175.009 176.094 -0.267 0.000 1.066 133 V CA -0.380 61.817 62.300 -0.171 0.000 1.052 133 V CB 1.237 32.908 31.823 -0.253 0.000 1.021 133 V HN 0.659 nan 8.190 nan 0.000 0.480 134 Y N 2.149 122.298 120.300 -0.253 0.000 2.562 134 Y HA 0.876 5.426 4.550 -0.000 0.000 0.345 134 Y C -0.730 175.045 175.900 -0.207 0.000 1.045 134 Y CA -1.694 56.156 58.100 -0.417 0.000 1.028 134 Y CB 1.297 39.315 38.460 -0.736 0.000 1.297 134 Y HN 0.889 nan 8.280 nan 0.000 0.463 135 H N -0.185 118.893 119.070 0.012 0.000 2.969 135 H HA 0.459 5.015 4.556 -0.000 0.000 0.304 135 H C -1.619 173.826 175.328 0.195 0.000 1.400 135 H CA -1.416 54.734 56.048 0.170 0.000 1.182 135 H CB 0.563 30.349 29.762 0.041 0.000 1.865 135 H HN 1.134 nan 8.280 nan 0.000 0.512 136 C N 1.791 121.290 119.300 0.331 0.000 2.652 136 C HA 0.768 5.228 4.460 -0.000 0.000 0.412 136 C C 0.782 175.882 174.990 0.183 0.000 1.294 136 C CA 0.663 59.809 59.018 0.213 0.000 2.127 136 C CB -1.027 26.846 27.740 0.222 0.000 2.691 136 C HN 0.988 nan 8.230 nan 0.000 0.615 137 A N 6.651 129.507 122.820 0.060 0.000 3.300 137 A HA 0.547 4.867 4.320 -0.000 0.000 0.300 137 A C -2.933 174.642 177.584 -0.015 0.000 1.099 137 A CA -0.762 51.314 52.037 0.066 0.000 0.846 137 A CB 0.260 19.295 19.000 0.059 0.000 1.255 137 A HN 0.727 nan 8.150 nan 0.000 0.519 138 P HA 0.378 nan 4.420 nan 0.000 0.281 138 P C -2.716 174.538 177.300 -0.076 0.000 1.252 138 P CA -1.263 61.747 63.100 -0.151 0.000 0.778 138 P CB 0.435 31.910 31.700 -0.375 0.000 0.895 139 P HA 0.013 nan 4.420 nan 0.000 0.260 139 P C 1.097 178.395 177.300 -0.004 0.000 1.185 139 P CA 1.503 64.599 63.100 -0.007 0.000 0.763 139 P CB -0.042 31.654 31.700 -0.007 0.000 0.776 140 G N 3.269 112.082 108.800 0.022 0.000 2.241 140 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.244 140 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.244 140 G C 0.388 175.337 174.900 0.081 0.000 0.998 140 G CA 0.275 45.397 45.100 0.036 0.000 0.621 140 G HN 0.526 nan 8.290 nan 0.000 0.519 141 M N 0.806 120.460 119.600 0.091 0.000 3.017 141 M HA 0.363 4.843 4.480 -0.000 0.000 0.423 141 M C 1.508 177.945 176.300 0.228 0.000 1.395 141 M CA -0.303 55.140 55.300 0.238 0.000 0.816 141 M CB 1.117 33.909 32.600 0.320 0.000 1.440 141 M HN -0.018 nan 8.290 nan 0.000 0.506 142 V N 1.161 121.165 119.914 0.150 0.000 2.255 142 V HA -0.146 3.974 4.120 -0.000 0.000 0.247 142 V C -0.469 175.747 176.094 0.203 0.000 1.051 142 V CA 2.093 64.483 62.300 0.150 0.000 1.018 142 V CB -1.633 30.271 31.823 0.134 0.000 0.641 142 V HN 0.336 nan 8.190 nan 0.000 0.445 143 P HA -0.204 nan 4.420 nan 0.000 0.215 143 P C 1.399 178.845 177.300 0.244 0.000 1.157 143 P CA 1.695 64.889 63.100 0.156 0.000 0.868 143 P CB -0.196 31.569 31.700 0.108 0.000 0.788 144 W N 0.179 121.578 121.300 0.165 0.000 2.338 144 W HA -0.189 4.471 4.660 -0.000 0.000 0.304 144 W C 2.347 179.023 176.519 0.262 0.000 1.212 144 W CA 1.731 59.211 57.345 0.225 0.000 1.264 144 W CB -1.241 28.455 29.460 0.393 0.000 1.142 144 W HN 0.150 nan 8.180 nan 0.000 0.512 145 H N -1.609 117.464 119.070 0.005 0.000 2.395 145 H HA -0.113 4.443 4.556 -0.000 0.000 0.299 145 H C 2.161 177.434 175.328 -0.093 0.000 1.070 145 H CA 1.767 57.713 56.048 -0.170 0.000 1.356 145 H CB -0.256 29.496 29.762 -0.017 0.000 1.401 145 H HN -0.014 nan 8.280 nan 0.000 0.524 146 V N 1.346 121.342 119.914 0.136 0.000 2.407 146 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 146 V C 2.534 178.627 176.094 -0.002 0.000 1.055 146 V CA 1.602 63.932 62.300 0.051 0.000 1.049 146 V CB -0.395 31.415 31.823 -0.021 0.000 0.662 146 V HN 0.374 nan 8.190 nan 0.000 0.455 147 V N -3.219 116.718 119.914 0.039 0.000 3.630 147 V HA 0.192 4.312 4.120 -0.000 0.000 0.273 147 V C 1.443 177.603 176.094 0.110 0.000 1.248 147 V CA 1.193 63.538 62.300 0.074 0.000 1.170 147 V CB -0.000 31.958 31.823 0.226 0.000 0.899 147 V HN 0.373 nan 8.190 nan 0.000 0.457 148 S N 0.400 116.114 115.700 0.024 0.000 2.539 148 S HA 0.545 5.015 4.470 -0.000 0.000 0.221 148 S C 1.553 176.203 174.600 0.083 0.000 0.987 148 S CA 0.632 58.862 58.200 0.050 0.000 0.929 148 S CB 0.612 63.640 63.200 -0.286 0.000 0.832 148 S HN 1.211 nan 8.310 nan 0.000 0.492 149 G N 1.765 110.569 108.800 0.006 0.000 2.218 149 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.216 149 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.216 149 G C 0.006 174.884 174.900 -0.037 0.000 0.994 149 G CA -0.264 44.830 45.100 -0.010 0.000 0.637 149 G HN 0.478 nan 8.290 nan 0.000 0.505 150 E N 1.330 121.480 120.200 -0.084 0.000 2.053 150 E HA 0.368 4.718 4.350 -0.000 0.000 0.297 150 E C 0.390 177.110 176.600 0.200 0.000 1.173 150 E CA 0.448 56.782 56.400 -0.108 0.000 1.219 150 E CB -0.631 28.908 29.700 -0.269 0.000 1.103 150 E HN 0.785 nan 8.360 nan 0.000 0.476 151 N N -0.500 118.350 118.700 0.249 0.000 2.927 151 N HA 0.666 5.406 4.740 -0.000 0.000 0.248 151 N C -0.381 175.066 175.510 -0.104 0.000 1.443 151 N CA -0.825 52.307 53.050 0.137 0.000 0.870 151 N CB 1.639 40.133 38.487 0.011 0.000 1.444 151 N HN 0.097 nan 8.380 nan 0.000 0.519 152 G N -1.046 107.350 108.800 -0.672 0.000 2.510 152 G HA2 0.854 4.814 3.960 -0.000 0.000 0.277 152 G HA3 0.854 4.814 3.960 -0.000 0.000 0.277 152 G C -1.879 172.452 174.900 -0.949 0.000 1.223 152 G CA -0.183 44.492 45.100 -0.708 0.000 0.887 152 G HN 1.150 nan 8.290 nan 0.000 0.485 153 A N -1.067 121.269 122.820 -0.807 0.000 2.599 153 A HA 0.855 5.175 4.320 -0.000 0.000 0.290 153 A C -1.158 176.334 177.584 -0.154 0.000 1.101 153 A CA -0.019 51.755 52.037 -0.438 0.000 0.674 153 A CB 1.170 19.948 19.000 -0.370 0.000 1.277 153 A HN 2.094 nan 8.150 nan 0.000 0.419 154 I N -1.967 118.625 120.570 0.036 0.000 2.934 154 I HA 0.866 5.035 4.170 -0.000 0.000 0.306 154 I C -0.753 175.397 176.117 0.056 0.000 1.110 154 I CA -1.042 60.296 61.300 0.064 0.000 1.019 154 I CB 2.291 40.408 38.000 0.195 0.000 1.227 154 I HN 0.797 nan 8.210 nan 0.000 0.434 155 M N 4.981 124.584 119.600 0.006 0.000 2.253 155 M HA 0.590 5.070 4.480 -0.000 0.000 0.314 155 M C -1.910 174.424 176.300 0.057 0.000 1.019 155 M CA -0.685 54.637 55.300 0.036 0.000 0.932 155 M CB 1.913 34.488 32.600 -0.041 0.000 1.606 155 M HN 0.544 nan 8.290 nan 0.000 0.430 156 V N 6.788 126.796 119.914 0.157 0.000 2.277 156 V HA 0.336 4.456 4.120 -0.000 0.000 0.269 156 V C -0.082 176.110 176.094 0.165 0.000 1.036 156 V CA -0.570 61.802 62.300 0.121 0.000 0.821 156 V CB 0.668 32.596 31.823 0.175 0.000 1.052 156 V HN 0.830 nan 8.190 nan 0.000 0.462 157 L N 6.818 128.031 121.223 -0.017 0.000 2.397 157 L HA 0.341 4.681 4.340 -0.000 0.000 0.271 157 L C -2.110 174.812 176.870 0.087 0.000 1.148 157 L CA -1.469 53.350 54.840 -0.035 0.000 0.825 157 L CB 1.042 42.922 42.059 -0.299 0.000 1.117 157 L HN 0.351 nan 8.230 nan 0.000 0.456 158 P HA 0.081 nan 4.420 nan 0.000 0.272 158 P C 0.010 177.452 177.300 0.237 0.000 1.223 158 P CA -0.395 62.806 63.100 0.168 0.000 0.784 158 P CB 0.522 32.312 31.700 0.150 0.000 0.923 159 R N 2.494 123.112 120.500 0.197 0.000 2.127 159 R HA -0.142 4.198 4.340 -0.000 0.000 0.238 159 R C 1.185 177.522 176.300 0.062 0.000 1.134 159 R CA 1.416 57.593 56.100 0.128 0.000 0.975 159 R CB -0.721 29.603 30.300 0.039 0.000 0.865 159 R HN 0.618 nan 8.270 nan 0.000 0.447 160 E N 0.870 121.121 120.200 0.086 0.000 2.419 160 E HA 0.175 4.525 4.350 -0.000 0.000 0.190 160 E C 0.574 177.137 176.600 -0.062 0.000 1.040 160 E CA 0.407 56.831 56.400 0.038 0.000 0.900 160 E CB -0.084 29.677 29.700 0.101 0.000 1.054 160 E HN 0.285 nan 8.360 nan 0.000 0.462 161 G N 1.001 109.780 108.800 -0.034 0.000 2.760 161 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.246 161 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.246 161 G C -0.567 174.138 174.900 -0.325 0.000 1.359 161 G CA -0.341 44.663 45.100 -0.159 0.000 0.861 161 G HN 0.212 nan 8.290 nan 0.000 0.541 162 L N 1.064 122.056 121.223 -0.384 0.000 2.395 162 L HA 0.667 5.007 4.340 -0.000 0.000 0.269 162 L C 0.646 177.245 176.870 -0.450 0.000 1.133 162 L CA -0.554 54.035 54.840 -0.418 0.000 0.812 162 L CB 1.046 42.850 42.059 -0.424 0.000 1.125 162 L HN 0.790 nan 8.230 nan 0.000 0.452 163 H N -1.326 117.659 119.070 -0.142 0.000 2.990 163 H HA 0.422 4.978 4.556 -0.000 0.000 0.343 163 H C -1.034 174.269 175.328 -0.041 0.000 1.270 163 H CA -1.327 54.653 56.048 -0.113 0.000 1.118 163 H CB 0.604 30.328 29.762 -0.064 0.000 1.861 163 H HN 0.547 nan 8.280 nan 0.000 0.544 164 D N -0.695 119.707 120.400 0.003 0.000 2.496 164 D HA 0.235 4.875 4.640 -0.000 0.000 0.283 164 D C 1.726 178.059 176.300 0.055 0.000 1.214 164 D CA -0.207 53.759 54.000 -0.056 0.000 1.089 164 D CB -0.283 40.424 40.800 -0.156 0.000 1.141 164 D HN 0.621 nan 8.370 nan 0.000 0.580 165 G N -0.798 108.036 108.800 0.056 0.000 2.529 165 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.219 165 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.219 165 G C 0.908 175.822 174.900 0.023 0.000 1.177 165 G CA 1.009 46.135 45.100 0.044 0.000 0.773 165 G HN 0.526 nan 8.290 nan 0.000 0.573 166 K N 0.790 121.203 120.400 0.023 0.000 3.141 166 K HA 0.387 4.707 4.320 -0.000 0.000 0.248 166 K C 1.214 177.818 176.600 0.007 0.000 1.282 166 K CA 0.350 56.643 56.287 0.010 0.000 1.251 166 K CB -0.612 31.896 32.500 0.013 0.000 1.533 166 K HN 0.286 nan 8.250 nan 0.000 0.409 167 G N 1.765 110.557 108.800 -0.013 0.000 2.244 167 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.274 167 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.274 167 G C -0.346 174.630 174.900 0.127 0.000 1.002 167 G CA 0.502 45.597 45.100 -0.009 0.000 0.740 167 G HN 0.496 nan 8.290 nan 0.000 0.516 168 K N 0.754 121.199 120.400 0.076 0.000 2.316 168 K HA 0.539 4.859 4.320 -0.000 0.000 0.289 168 K C 0.910 177.506 176.600 -0.006 0.000 1.070 168 K CA 0.106 56.413 56.287 0.034 0.000 0.928 168 K CB 1.059 33.558 32.500 -0.001 0.000 1.039 168 K HN 0.446 nan 8.250 nan 0.000 0.480 169 A N 4.540 127.332 122.820 -0.046 0.000 2.546 169 A HA 0.071 4.391 4.320 -0.000 0.000 0.243 169 A C -0.095 177.354 177.584 -0.225 0.000 1.063 169 A CA 0.156 52.073 52.037 -0.200 0.000 0.757 169 A CB -0.136 18.753 19.000 -0.184 0.000 0.991 169 A HN 0.718 nan 8.150 nan 0.000 0.503 170 L N 3.634 124.665 121.223 -0.320 0.000 2.324 170 L HA 0.331 4.671 4.340 -0.000 0.000 0.274 170 L C -0.266 176.488 176.870 -0.194 0.000 1.012 170 L CA -0.270 54.326 54.840 -0.406 0.000 0.859 170 L CB 1.621 43.196 42.059 -0.807 0.000 1.224 170 L HN 0.700 nan 8.230 nan 0.000 0.429 171 T N 1.490 116.041 114.554 -0.006 0.000 2.771 171 T HA 0.468 4.818 4.350 -0.000 0.000 0.281 171 T C -0.517 174.350 174.700 0.277 0.000 0.982 171 T CA -0.388 61.722 62.100 0.016 0.000 0.978 171 T CB 0.722 69.543 68.868 -0.078 0.000 0.930 171 T HN 0.298 nan 8.240 nan 0.000 0.447 172 Y N 0.399 120.865 120.300 0.277 0.000 2.352 172 Y HA 0.565 5.115 4.550 -0.000 0.000 0.326 172 Y C 0.609 176.537 175.900 0.046 0.000 1.166 172 Y CA -1.317 56.878 58.100 0.159 0.000 1.182 172 Y CB 0.666 39.209 38.460 0.139 0.000 1.216 172 Y HN 0.422 nan 8.280 nan 0.000 0.474 173 D N 1.399 121.888 120.400 0.148 0.000 2.216 173 D HA 0.036 4.676 4.640 -0.000 0.000 0.208 173 D C -0.163 176.217 176.300 0.134 0.000 0.960 173 D CA 1.124 55.173 54.000 0.081 0.000 0.861 173 D CB 0.348 41.182 40.800 0.057 0.000 0.985 173 D HN 0.609 nan 8.370 nan 0.000 0.493 174 K N 0.046 120.565 120.400 0.198 0.000 2.482 174 K HA 0.645 4.965 4.320 -0.000 0.000 0.257 174 K C -0.873 175.795 176.600 0.114 0.000 0.969 174 K CA -0.743 55.622 56.287 0.130 0.000 0.842 174 K CB 3.219 35.771 32.500 0.088 0.000 1.359 174 K HN -0.127 nan 8.250 nan 0.000 0.441 175 I N 1.345 121.870 120.570 -0.075 0.000 2.607 175 I HA 0.413 4.583 4.170 -0.000 0.000 0.290 175 I C -1.872 174.084 176.117 -0.270 0.000 1.129 175 I CA -0.663 60.547 61.300 -0.150 0.000 1.042 175 I CB 1.236 39.147 38.000 -0.149 0.000 1.242 175 I HN 0.586 nan 8.210 nan 0.000 0.421 176 Y N 6.149 126.443 120.300 -0.010 0.000 2.524 176 Y HA 0.480 5.030 4.550 -0.000 0.000 0.344 176 Y C -1.196 174.694 175.900 -0.017 0.000 1.012 176 Y CA -0.493 57.569 58.100 -0.063 0.000 1.068 176 Y CB 1.933 40.327 38.460 -0.109 0.000 1.249 176 Y HN 0.455 nan 8.280 nan 0.000 0.468 177 Y N 2.137 122.414 120.300 -0.038 0.000 2.338 177 Y HA 0.671 5.221 4.550 -0.000 0.000 0.328 177 Y C -1.634 174.161 175.900 -0.175 0.000 0.965 177 Y CA -1.815 56.227 58.100 -0.096 0.000 1.208 177 Y CB 0.845 39.252 38.460 -0.087 0.000 1.132 177 Y HN 0.338 nan 8.280 nan 0.000 0.469 178 V N 6.210 125.807 119.914 -0.528 0.000 2.347 178 V HA 0.631 4.751 4.120 -0.000 0.000 0.280 178 V C 0.451 175.950 176.094 -0.990 0.000 1.021 178 V CA -0.453 61.366 62.300 -0.802 0.000 0.847 178 V CB 1.221 32.552 31.823 -0.821 0.000 0.990 178 V HN 0.990 nan 8.190 nan 0.000 0.444 179 G N 3.319 111.560 108.800 -0.932 0.000 2.335 179 G HA2 0.571 4.531 3.960 -0.000 0.000 0.316 179 G HA3 0.571 4.531 3.960 -0.000 0.000 0.316 179 G C -0.650 174.056 174.900 -0.323 0.000 1.129 179 G CA -0.350 44.381 45.100 -0.615 0.000 0.899 179 G HN 0.716 nan 8.290 nan 0.000 0.448 180 E N 1.264 121.356 120.200 -0.180 0.000 2.175 180 E HA 0.456 4.806 4.350 -0.000 0.000 0.278 180 E C -0.679 175.896 176.600 -0.042 0.000 0.969 180 E CA -0.660 55.788 56.400 0.079 0.000 0.796 180 E CB 1.291 31.174 29.700 0.306 0.000 1.104 180 E HN 0.366 nan 8.360 nan 0.000 0.395 181 Q N 3.437 123.165 119.800 -0.120 0.000 2.356 181 Q HA 0.231 4.571 4.340 -0.000 0.000 0.270 181 Q C -1.873 173.880 176.000 -0.412 0.000 1.058 181 Q CA -0.820 54.784 55.803 -0.332 0.000 0.802 181 Q CB 1.451 29.860 28.738 -0.548 0.000 1.303 181 Q HN 0.558 nan 8.270 nan 0.000 0.444 182 D N 3.162 123.331 120.400 -0.385 0.000 2.280 182 D HA 0.349 4.989 4.640 -0.000 0.000 0.236 182 D C -0.895 175.145 176.300 -0.435 0.000 1.082 182 D CA -0.223 53.577 54.000 -0.333 0.000 0.834 182 D CB 0.560 41.263 40.800 -0.162 0.000 1.100 182 D HN 0.241 nan 8.370 nan 0.000 0.486 183 F N 1.025 120.824 119.950 -0.253 0.000 2.492 183 F HA 0.357 4.884 4.527 -0.000 0.000 0.327 183 F C -0.426 175.141 175.800 -0.389 0.000 1.079 183 F CA -1.009 56.888 58.000 -0.171 0.000 0.967 183 F CB 1.580 40.495 39.000 -0.142 0.000 1.169 183 F HN 0.204 nan 8.300 nan 0.000 0.472 184 Y N 1.910 122.389 120.300 0.299 0.000 2.787 184 Y HA 0.473 5.023 4.550 -0.000 0.000 0.352 184 Y C -0.558 175.465 175.900 0.205 0.000 1.027 184 Y CA -1.001 57.230 58.100 0.219 0.000 1.219 184 Y CB 0.778 39.337 38.460 0.166 0.000 1.110 184 Y HN 0.147 nan 8.280 nan 0.000 0.614 185 V N 4.138 124.205 119.914 0.254 0.000 2.461 185 V HA 0.338 4.458 4.120 -0.000 0.000 0.275 185 V C -2.100 174.208 176.094 0.358 0.000 1.047 185 V CA -2.122 60.306 62.300 0.212 0.000 0.955 185 V CB 1.081 32.847 31.823 -0.094 0.000 0.988 185 V HN 0.386 nan 8.190 nan 0.000 0.471 186 P HA 0.435 nan 4.420 nan 0.000 0.274 186 P C -0.522 176.964 177.300 0.310 0.000 1.237 186 P CA -0.404 62.882 63.100 0.311 0.000 0.793 186 P CB 0.718 32.615 31.700 0.329 0.000 0.977 187 R N 0.839 121.447 120.500 0.181 0.000 2.854 187 R HA 0.416 4.756 4.340 -0.000 0.000 0.271 187 R C -0.504 175.818 176.300 0.037 0.000 0.994 187 R CA -0.849 55.292 56.100 0.068 0.000 0.945 187 R CB 1.313 31.578 30.300 -0.058 0.000 1.194 187 R HN 0.510 nan 8.270 nan 0.000 0.476 188 D N -0.143 120.256 120.400 -0.003 0.000 2.432 188 D HA 0.041 4.681 4.640 -0.000 0.000 0.258 188 D C 0.596 176.885 176.300 -0.018 0.000 1.146 188 D CA -0.598 53.400 54.000 -0.005 0.000 1.015 188 D CB 0.543 41.334 40.800 -0.016 0.000 1.107 188 D HN 0.320 nan 8.370 nan 0.000 0.529 189 E N -0.832 119.360 120.200 -0.012 0.000 2.273 189 E HA -0.164 4.186 4.350 -0.000 0.000 0.198 189 E C 0.686 177.270 176.600 -0.027 0.000 1.002 189 E CA 0.966 57.356 56.400 -0.016 0.000 0.828 189 E CB -0.279 29.415 29.700 -0.010 0.000 0.747 189 E HN 0.420 nan 8.360 nan 0.000 0.491 190 N N -1.024 117.656 118.700 -0.035 0.000 2.322 190 N HA 0.029 4.769 4.740 -0.000 0.000 0.194 190 N C 0.695 176.164 175.510 -0.067 0.000 1.126 190 N CA 0.612 53.636 53.050 -0.043 0.000 0.845 190 N CB 0.711 39.176 38.487 -0.037 0.000 0.976 190 N HN 0.262 nan 8.380 nan 0.000 0.475 191 G N 1.523 110.273 108.800 -0.085 0.000 2.162 191 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.260 191 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.260 191 G C -0.009 174.755 174.900 -0.227 0.000 0.976 191 G CA 0.226 45.242 45.100 -0.141 0.000 0.655 191 G HN 0.294 nan 8.290 nan 0.000 0.533 192 K N 0.147 120.452 120.400 -0.159 0.000 2.201 192 K HA 0.478 4.798 4.320 -0.000 0.000 0.278 192 K C 0.067 176.602 176.600 -0.110 0.000 1.027 192 K CA -0.829 55.367 56.287 -0.151 0.000 0.909 192 K CB 0.790 33.253 32.500 -0.061 0.000 1.062 192 K HN 0.184 nan 8.250 nan 0.000 0.465 193 Y N 1.996 122.304 120.300 0.014 0.000 2.683 193 Y HA -0.078 4.472 4.550 -0.000 0.000 0.340 193 Y C 0.801 176.686 175.900 -0.025 0.000 1.245 193 Y CA 0.457 58.570 58.100 0.022 0.000 1.485 193 Y CB 0.293 38.778 38.460 0.041 0.000 1.328 193 Y HN 0.299 nan 8.280 nan 0.000 0.603 194 K N 2.672 123.156 120.400 0.140 0.000 2.098 194 K HA 0.481 4.801 4.320 -0.000 0.000 0.258 194 K C -0.707 175.755 176.600 -0.231 0.000 0.973 194 K CA -1.030 55.197 56.287 -0.100 0.000 0.898 194 K CB 1.385 33.767 32.500 -0.197 0.000 1.057 194 K HN 0.474 nan 8.250 nan 0.000 0.447 195 K N 1.479 121.652 120.400 -0.378 0.000 2.208 195 K HA 0.429 4.749 4.320 -0.000 0.000 0.247 195 K C -1.261 175.027 176.600 -0.520 0.000 0.953 195 K CA -0.710 55.410 56.287 -0.278 0.000 0.837 195 K CB 1.178 33.615 32.500 -0.106 0.000 1.131 195 K HN 0.389 nan 8.250 nan 0.000 0.431 196 Y N -0.116 120.288 120.300 0.172 0.000 2.576 196 Y HA 0.148 4.697 4.550 -0.000 0.000 0.346 196 Y C 0.994 177.023 175.900 0.214 0.000 1.018 196 Y CA -0.891 57.299 58.100 0.150 0.000 1.050 196 Y CB 1.678 40.197 38.460 0.098 0.000 1.280 196 Y HN 0.589 nan 8.280 nan 0.000 0.474 197 E N 1.420 121.771 120.200 0.251 0.000 2.021 197 E HA 0.193 4.543 4.350 -0.000 0.000 0.189 197 E C -0.007 176.655 176.600 0.103 0.000 0.980 197 E CA 1.153 57.657 56.400 0.173 0.000 0.803 197 E CB 0.091 29.852 29.700 0.102 0.000 0.766 197 E HN 0.635 nan 8.360 nan 0.000 0.449 198 A N -0.524 122.257 122.820 -0.064 0.000 2.354 198 A HA 0.506 4.826 4.320 -0.000 0.000 0.321 198 A C -2.085 175.210 177.584 -0.482 0.000 1.125 198 A CA -1.407 50.499 52.037 -0.218 0.000 0.799 198 A CB 0.790 19.756 19.000 -0.057 0.000 1.293 198 A HN -0.062 nan 8.150 nan 0.000 0.452 199 P HA -0.143 nan 4.420 nan 0.000 0.215 199 P C 1.670 179.037 177.300 0.111 0.000 1.157 199 P CA 2.245 65.248 63.100 -0.162 0.000 0.874 199 P CB 0.151 31.873 31.700 0.035 0.000 0.790 200 G N -0.200 108.653 108.800 0.089 0.000 2.450 200 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.220 200 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.220 200 G C 1.189 176.041 174.900 -0.081 0.000 1.130 200 G CA 0.860 45.970 45.100 0.016 0.000 0.760 200 G HN 0.225 nan 8.290 nan 0.000 0.557 201 D N 0.841 121.187 120.400 -0.090 0.000 2.263 201 D HA -0.016 4.624 4.640 -0.000 0.000 0.208 201 D C 2.550 178.671 176.300 -0.298 0.000 0.971 201 D CA 1.019 54.968 54.000 -0.084 0.000 0.867 201 D CB 0.032 40.861 40.800 0.047 0.000 0.929 201 D HN 0.411 nan 8.370 nan 0.000 0.492 202 A N -0.117 122.403 122.820 -0.501 0.000 2.147 202 A HA -0.065 4.254 4.320 -0.000 0.000 0.211 202 A C 1.876 179.210 177.584 -0.416 0.000 1.160 202 A CA -0.022 51.483 52.037 -0.888 0.000 0.781 202 A CB -0.471 18.067 19.000 -0.769 0.000 0.842 202 A HN 0.155 nan 8.150 nan 0.000 0.475 203 Y N 1.897 121.903 120.300 -0.489 0.000 2.062 203 Y HA -0.359 4.191 4.550 -0.000 0.000 0.276 203 Y C 2.112 177.721 175.900 -0.485 0.000 1.189 203 Y CA 2.691 60.333 58.100 -0.763 0.000 1.130 203 Y CB -0.338 37.522 38.460 -1.001 0.000 0.959 203 Y HN 0.455 nan 8.280 nan 0.000 0.499 204 E N 0.070 120.060 120.200 -0.349 0.000 2.058 204 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 204 E C 1.880 178.331 176.600 -0.249 0.000 0.997 204 E CA 1.666 57.888 56.400 -0.297 0.000 0.801 204 E CB -0.432 29.198 29.700 -0.118 0.000 0.746 204 E HN 0.515 nan 8.360 nan 0.000 0.450 205 D N -0.073 120.227 120.400 -0.166 0.000 2.117 205 D HA -0.084 4.556 4.640 -0.000 0.000 0.198 205 D C 1.908 178.172 176.300 -0.061 0.000 0.982 205 D CA 1.495 55.464 54.000 -0.053 0.000 0.828 205 D CB -0.547 40.302 40.800 0.082 0.000 0.967 205 D HN 0.145 nan 8.370 nan 0.000 0.464 206 T N 0.755 115.238 114.554 -0.118 0.000 2.759 206 T HA -0.106 4.244 4.350 -0.000 0.000 0.269 206 T C 2.215 176.846 174.700 -0.116 0.000 1.042 206 T CA 0.717 62.796 62.100 -0.036 0.000 1.140 206 T CB -0.275 68.605 68.868 0.021 0.000 0.864 206 T HN -0.015 nan 8.240 nan 0.000 0.455 207 V N 1.247 120.970 119.914 -0.318 0.000 2.427 207 V HA -0.113 4.007 4.120 -0.000 0.000 0.248 207 V C 2.472 178.461 176.094 -0.176 0.000 1.051 207 V CA 1.443 63.549 62.300 -0.324 0.000 1.048 207 V CB -0.474 31.028 31.823 -0.535 0.000 0.666 207 V HN 0.430 nan 8.190 nan 0.000 0.456 208 K N -0.071 120.252 120.400 -0.128 0.000 2.152 208 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 208 K C 1.910 178.503 176.600 -0.011 0.000 1.048 208 K CA 1.480 57.731 56.287 -0.060 0.000 0.933 208 K CB -0.025 32.455 32.500 -0.034 0.000 0.721 208 K HN 0.406 nan 8.250 nan 0.000 0.447 209 V N 0.904 120.832 119.914 0.023 0.000 2.407 209 V HA -0.195 3.925 4.120 -0.000 0.000 0.245 209 V C 2.259 178.408 176.094 0.091 0.000 1.041 209 V CA 1.452 63.819 62.300 0.112 0.000 1.040 209 V CB -0.373 31.580 31.823 0.216 0.000 0.671 209 V HN 0.322 nan 8.190 nan 0.000 0.455 210 M N -0.290 119.263 119.600 -0.079 0.000 2.144 210 M HA -0.214 4.265 4.480 -0.000 0.000 0.260 210 M C 2.406 178.595 176.300 -0.184 0.000 1.067 210 M CA 1.893 56.967 55.300 -0.378 0.000 1.095 210 M CB -0.491 31.857 32.600 -0.420 0.000 1.365 210 M HN 0.187 nan 8.290 nan 0.000 0.406 211 R N -0.297 120.146 120.500 -0.095 0.000 2.193 211 R HA -0.104 4.236 4.340 -0.000 0.000 0.229 211 R C 2.177 178.475 176.300 -0.004 0.000 1.110 211 R CA 1.759 57.829 56.100 -0.050 0.000 0.988 211 R CB -0.638 29.636 30.300 -0.043 0.000 0.871 211 R HN 0.545 nan 8.270 nan 0.000 0.458 212 T N -1.773 112.800 114.554 0.031 0.000 3.085 212 T HA 0.053 4.403 4.350 -0.000 0.000 0.263 212 T C 1.180 175.931 174.700 0.085 0.000 1.127 212 T CA 0.374 62.510 62.100 0.060 0.000 1.103 212 T CB -0.112 68.806 68.868 0.083 0.000 0.921 212 T HN 0.301 nan 8.240 nan 0.000 0.510 213 L N 0.052 121.336 121.223 0.101 0.000 4.429 213 L HA -0.144 4.196 4.340 -0.000 0.000 0.422 213 L C -0.423 176.586 176.870 0.232 0.000 1.149 213 L CA 0.736 55.662 54.840 0.143 0.000 0.972 213 L CB -2.760 39.347 42.059 0.081 0.000 2.059 213 L HN 0.380 nan 8.230 nan 0.000 0.870 214 T N 0.886 115.597 114.554 0.261 0.000 2.788 214 T HA 0.471 4.821 4.350 -0.000 0.000 0.296 214 T C -2.034 172.745 174.700 0.132 0.000 1.009 214 T CA -1.055 61.148 62.100 0.172 0.000 0.949 214 T CB 1.803 70.732 68.868 0.102 0.000 0.946 214 T HN 0.007 nan 8.240 nan 0.000 0.453 215 P HA 0.171 nan 4.420 nan 0.000 0.274 215 P C 0.894 178.088 177.300 -0.177 0.000 1.237 215 P CA -0.376 62.427 63.100 -0.495 0.000 0.793 215 P CB 0.930 32.296 31.700 -0.555 0.000 0.977 216 T N -1.970 112.526 114.554 -0.097 0.000 3.035 216 T HA 0.065 4.415 4.350 -0.000 0.000 0.259 216 T C 0.269 174.852 174.700 -0.196 0.000 1.078 216 T CA 0.797 62.910 62.100 0.021 0.000 1.132 216 T CB -0.476 68.563 68.868 0.286 0.000 0.900 216 T HN 0.512 nan 8.240 nan 0.000 0.480 217 H N -0.828 118.191 119.070 -0.084 0.000 2.961 217 H HA 0.732 5.288 4.556 -0.000 0.000 0.371 217 H C -1.506 173.765 175.328 -0.094 0.000 1.190 217 H CA -0.933 55.081 56.048 -0.056 0.000 1.138 217 H CB 2.279 32.045 29.762 0.007 0.000 1.816 217 H HN 0.018 nan 8.280 nan 0.000 0.551 218 V N 2.738 122.645 119.914 -0.011 0.000 2.509 218 V HA 0.447 4.567 4.120 -0.000 0.000 0.289 218 V C -0.638 175.364 176.094 -0.154 0.000 1.026 218 V CA -0.765 61.468 62.300 -0.111 0.000 0.872 218 V CB 1.345 33.075 31.823 -0.154 0.000 1.017 218 V HN 0.684 nan 8.190 nan 0.000 0.436 219 V N 0.999 120.848 119.914 -0.107 0.000 2.960 219 V HA 0.771 4.891 4.120 -0.000 0.000 0.315 219 V C -1.041 175.037 176.094 -0.027 0.000 1.087 219 V CA -0.841 61.384 62.300 -0.125 0.000 0.982 219 V CB 2.460 34.300 31.823 0.029 0.000 1.039 219 V HN 0.409 nan 8.190 nan 0.000 0.437 220 F N 1.950 121.841 119.950 -0.099 0.000 2.420 220 F HA 0.563 5.089 4.527 -0.000 0.000 0.342 220 F C 1.212 176.925 175.800 -0.146 0.000 1.113 220 F CA -0.775 57.135 58.000 -0.150 0.000 1.059 220 F CB 0.460 39.377 39.000 -0.138 0.000 1.128 220 F HN 0.950 nan 8.300 nan 0.000 0.475 221 N N 1.852 120.555 118.700 0.005 0.000 2.754 221 N HA -0.231 4.509 4.740 -0.000 0.000 0.248 221 N C 1.057 176.568 175.510 0.002 0.000 1.093 221 N CA 0.656 53.672 53.050 -0.056 0.000 0.699 221 N CB -0.708 37.732 38.487 -0.079 0.000 1.016 221 N HN 1.148 nan 8.380 nan 0.000 0.552 222 G N -1.901 106.926 108.800 0.044 0.000 2.234 222 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.260 222 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.260 222 G C 0.021 174.984 174.900 0.105 0.000 0.987 222 G CA 0.900 46.067 45.100 0.112 0.000 0.625 222 G HN 1.397 nan 8.290 nan 0.000 0.532 223 A N -1.275 121.575 122.820 0.050 0.000 2.612 223 A HA 0.762 5.082 4.320 -0.000 0.000 0.293 223 A C -0.236 177.341 177.584 -0.011 0.000 1.075 223 A CA 0.117 52.160 52.037 0.008 0.000 0.680 223 A CB 1.191 20.176 19.000 -0.025 0.000 1.279 223 A HN 1.409 nan 8.150 nan 0.000 0.411 224 V N 1.503 121.407 119.914 -0.017 0.000 2.599 224 V HA 0.399 4.519 4.120 -0.000 0.000 0.300 224 V C 1.668 177.732 176.094 -0.050 0.000 1.034 224 V CA 1.918 64.194 62.300 -0.041 0.000 1.115 224 V CB 0.352 32.170 31.823 -0.008 0.000 0.934 224 V HN 2.411 nan 8.190 nan 0.000 0.485 225 G N 4.016 112.768 108.800 -0.080 0.000 2.155 225 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.257 225 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.257 225 G C 1.024 175.886 174.900 -0.063 0.000 0.983 225 G CA 0.584 45.635 45.100 -0.081 0.000 0.676 225 G HN 1.381 nan 8.290 nan 0.000 0.528 226 A N -0.577 122.215 122.820 -0.046 0.000 1.940 226 A HA 0.253 4.573 4.320 -0.000 0.000 0.219 226 A C 1.907 179.465 177.584 -0.044 0.000 1.176 226 A CA 1.678 53.697 52.037 -0.030 0.000 0.631 226 A CB -0.128 18.863 19.000 -0.015 0.000 0.814 226 A HN 0.956 nan 8.150 nan 0.000 0.446 227 L N 0.707 121.892 121.223 -0.064 0.000 3.094 227 L HA 0.191 4.531 4.340 -0.000 0.000 0.254 227 L C 0.306 177.090 176.870 -0.143 0.000 1.298 227 L CA -0.057 54.722 54.840 -0.103 0.000 1.050 227 L CB 0.022 42.009 42.059 -0.120 0.000 1.420 227 L HN 0.458 nan 8.230 nan 0.000 0.548 228 T N -4.532 109.936 114.554 -0.144 0.000 2.926 228 T HA 0.770 5.120 4.350 -0.000 0.000 0.289 228 T C 0.899 175.611 174.700 0.020 0.000 1.054 228 T CA 0.089 62.070 62.100 -0.199 0.000 1.015 228 T CB 2.523 71.143 68.868 -0.414 0.000 1.167 228 T HN 0.266 nan 8.240 nan 0.000 0.526 229 G N 1.621 110.537 108.800 0.194 0.000 2.634 229 G HA2 -0.379 3.580 3.960 -0.000 0.000 0.318 229 G HA3 -0.379 3.580 3.960 -0.000 0.000 0.318 229 G C 0.577 175.533 174.900 0.093 0.000 1.207 229 G CA 0.997 46.186 45.100 0.148 0.000 0.987 229 G HN 0.819 nan 8.290 nan 0.000 0.547 230 D N 0.938 121.375 120.400 0.063 0.000 2.218 230 D HA 0.083 4.722 4.640 -0.000 0.000 0.204 230 D C 2.183 178.515 176.300 0.054 0.000 0.976 230 D CA 1.461 55.493 54.000 0.054 0.000 0.853 230 D CB -0.056 40.771 40.800 0.044 0.000 0.939 230 D HN 0.482 nan 8.370 nan 0.000 0.481 231 K N 0.147 120.571 120.400 0.040 0.000 2.446 231 K HA 0.364 4.684 4.320 -0.000 0.000 0.203 231 K C -0.019 176.571 176.600 -0.016 0.000 1.027 231 K CA -0.236 56.069 56.287 0.031 0.000 1.166 231 K CB 0.956 33.465 32.500 0.015 0.000 0.869 231 K HN -0.012 nan 8.250 nan 0.000 0.504 232 A N 1.114 123.932 122.820 -0.003 0.000 2.511 232 A HA 0.172 4.492 4.320 -0.000 0.000 0.242 232 A C 0.159 177.642 177.584 -0.169 0.000 1.069 232 A CA -0.139 51.865 52.037 -0.055 0.000 0.763 232 A CB -0.029 19.011 19.000 0.068 0.000 1.001 232 A HN 0.272 nan 8.150 nan 0.000 0.498 233 M N 1.819 121.130 119.600 -0.481 0.000 2.245 233 M HA 0.290 4.770 4.480 -0.000 0.000 0.330 233 M C 0.714 176.785 176.300 -0.382 0.000 1.098 233 M CA 0.499 55.337 55.300 -0.770 0.000 1.172 233 M CB 0.653 32.138 32.600 -1.859 0.000 1.467 233 M HN 0.862 nan 8.290 nan 0.000 0.454 234 T N -0.503 114.003 114.554 -0.079 0.000 2.916 234 T HA 0.956 5.306 4.350 -0.000 0.000 0.292 234 T C -0.808 173.993 174.700 0.168 0.000 1.055 234 T CA -0.882 61.269 62.100 0.085 0.000 1.009 234 T CB 2.134 71.073 68.868 0.119 0.000 1.118 234 T HN 0.901 nan 8.240 nan 0.000 0.497 235 A N 0.294 123.117 122.820 0.004 0.000 2.511 235 A HA 0.970 5.290 4.320 -0.000 0.000 0.293 235 A C -1.396 176.091 177.584 -0.160 0.000 1.098 235 A CA -0.645 51.346 52.037 -0.077 0.000 0.643 235 A CB 0.675 19.511 19.000 -0.275 0.000 1.302 235 A HN 1.875 nan 8.150 nan 0.000 0.446 236 A N -0.642 122.101 122.820 -0.128 0.000 2.515 236 A HA 0.720 5.040 4.320 -0.000 0.000 0.296 236 A C -0.593 176.963 177.584 -0.046 0.000 1.094 236 A CA -0.459 51.533 52.037 -0.074 0.000 0.718 236 A CB 0.982 19.977 19.000 -0.008 0.000 1.307 236 A HN 1.731 nan 8.150 nan 0.000 0.408 237 V N 1.343 121.257 119.914 0.000 0.000 2.557 237 V HA 0.386 4.506 4.120 -0.000 0.000 0.301 237 V C 1.551 177.665 176.094 0.033 0.000 1.026 237 V CA 2.327 64.653 62.300 0.044 0.000 1.137 237 V CB 0.276 32.127 31.823 0.047 0.000 0.917 237 V HN 2.171 nan 8.190 nan 0.000 0.484 238 G N 3.865 112.685 108.800 0.034 0.000 2.213 238 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.226 238 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.226 238 G C 0.071 174.980 174.900 0.015 0.000 0.992 238 G CA 0.039 45.145 45.100 0.011 0.000 0.632 238 G HN 0.638 nan 8.290 nan 0.000 0.511 239 E N 0.993 121.218 120.200 0.042 0.000 2.313 239 E HA 0.436 4.786 4.350 -0.000 0.000 0.276 239 E C -0.023 176.584 176.600 0.011 0.000 1.031 239 E CA -0.289 56.139 56.400 0.046 0.000 0.857 239 E CB 0.707 30.451 29.700 0.074 0.000 1.040 239 E HN 0.265 nan 8.360 nan 0.000 0.408 240 K N 2.080 122.454 120.400 -0.043 0.000 2.248 240 K HA 0.321 4.641 4.320 -0.000 0.000 0.281 240 K C -0.866 175.581 176.600 -0.255 0.000 1.054 240 K CA -0.417 55.723 56.287 -0.246 0.000 0.903 240 K CB 1.233 33.649 32.500 -0.139 0.000 1.077 240 K HN 0.164 nan 8.250 nan 0.000 0.474 241 V N 4.059 123.759 119.914 -0.358 0.000 2.628 241 V HA 0.385 4.505 4.120 -0.000 0.000 0.306 241 V C -0.881 175.059 176.094 -0.258 0.000 1.045 241 V CA -1.098 61.128 62.300 -0.123 0.000 0.905 241 V CB 1.738 33.657 31.823 0.159 0.000 0.997 241 V HN 0.537 nan 8.190 nan 0.000 0.436 242 L N 5.530 126.672 121.223 -0.135 0.000 2.333 242 L HA 0.665 5.005 4.340 -0.000 0.000 0.280 242 L C -0.734 176.148 176.870 0.020 0.000 1.004 242 L CA 0.090 54.872 54.840 -0.096 0.000 0.820 242 L CB 1.250 43.088 42.059 -0.369 0.000 1.247 242 L HN 0.558 nan 8.230 nan 0.000 0.416 243 I N 6.023 126.663 120.570 0.117 0.000 2.354 243 I HA 0.355 4.525 4.170 -0.000 0.000 0.286 243 I C -0.620 175.621 176.117 0.207 0.000 1.007 243 I CA -0.842 60.553 61.300 0.157 0.000 1.167 243 I CB 1.674 39.748 38.000 0.124 0.000 1.320 243 I HN 0.226 nan 8.210 nan 0.000 0.458 244 V N 5.949 125.975 119.914 0.188 0.000 2.432 244 V HA 0.266 4.386 4.120 -0.000 0.000 0.275 244 V C -0.402 175.879 176.094 0.312 0.000 1.043 244 V CA -0.337 62.105 62.300 0.238 0.000 0.925 244 V CB 1.182 33.104 31.823 0.165 0.000 0.985 244 V HN 0.648 nan 8.190 nan 0.000 0.466 245 H N 2.789 121.993 119.070 0.224 0.000 2.637 245 H HA 0.745 5.301 4.556 -0.000 0.000 0.363 245 H C -0.344 175.073 175.328 0.149 0.000 1.131 245 H CA -0.173 55.970 56.048 0.157 0.000 1.183 245 H CB 1.788 31.673 29.762 0.205 0.000 1.637 245 H HN 0.777 nan 8.280 nan 0.000 0.531 246 S N 4.448 120.298 115.700 0.251 0.000 2.546 246 S HA 0.385 4.855 4.470 -0.000 0.000 0.274 246 S C -1.533 173.150 174.600 0.139 0.000 1.121 246 S CA -1.016 57.306 58.200 0.204 0.000 0.887 246 S CB 2.413 65.721 63.200 0.180 0.000 1.094 246 S HN 0.604 nan 8.310 nan 0.000 0.474 247 Q N 1.053 120.904 119.800 0.085 0.000 2.350 247 Q HA 0.540 4.880 4.340 -0.000 0.000 0.255 247 Q C 0.264 176.259 176.000 -0.009 0.000 0.951 247 Q CA -0.333 55.488 55.803 0.031 0.000 0.751 247 Q CB 1.727 30.484 28.738 0.031 0.000 1.296 247 Q HN 0.988 nan 8.270 nan 0.000 0.453 248 A N 3.140 125.930 122.820 -0.050 0.000 2.119 248 A HA -0.052 4.268 4.320 -0.000 0.000 0.216 248 A C 1.245 178.770 177.584 -0.097 0.000 1.152 248 A CA 1.577 53.555 52.037 -0.098 0.000 0.708 248 A CB 0.172 19.065 19.000 -0.178 0.000 0.805 248 A HN 0.626 nan 8.150 nan 0.000 0.460 249 N N -1.245 117.422 118.700 -0.054 0.000 2.325 249 N HA 0.087 4.827 4.740 -0.000 0.000 0.220 249 N C 0.291 175.809 175.510 0.014 0.000 1.176 249 N CA 0.323 53.359 53.050 -0.023 0.000 0.861 249 N CB 0.515 39.000 38.487 -0.004 0.000 1.230 249 N HN 0.575 nan 8.380 nan 0.000 0.479 250 R N -0.649 119.857 120.500 0.010 0.000 2.781 250 R HA 0.395 4.735 4.340 -0.000 0.000 0.269 250 R C -1.483 174.803 176.300 -0.024 0.000 1.025 250 R CA -0.764 55.348 56.100 0.020 0.000 0.914 250 R CB 0.586 30.921 30.300 0.058 0.000 1.236 250 R HN -0.170 nan 8.270 nan 0.000 0.465 251 D N 0.797 121.182 120.400 -0.024 0.000 2.382 251 D HA 0.214 4.854 4.640 -0.000 0.000 0.240 251 D C -0.356 175.861 176.300 -0.139 0.000 1.146 251 D CA 0.546 54.458 54.000 -0.147 0.000 0.897 251 D CB 1.522 42.343 40.800 0.036 0.000 1.197 251 D HN 0.490 nan 8.370 nan 0.000 0.432 252 T N -0.468 113.899 114.554 -0.312 0.000 2.868 252 T HA 0.513 4.863 4.350 -0.000 0.000 0.306 252 T C -1.561 172.967 174.700 -0.287 0.000 1.224 252 T CA -1.006 60.974 62.100 -0.200 0.000 1.012 252 T CB 1.077 69.864 68.868 -0.136 0.000 1.221 252 T HN 0.509 nan 8.240 nan 0.000 0.499 253 R N 2.438 122.834 120.500 -0.173 0.000 2.629 253 R HA 0.418 4.757 4.340 -0.000 0.000 0.275 253 R C -3.217 172.863 176.300 -0.367 0.000 1.719 253 R CA -1.851 54.160 56.100 -0.149 0.000 1.472 253 R CB 0.816 31.167 30.300 0.085 0.000 1.237 253 R HN 0.312 nan 8.270 nan 0.000 0.589 254 P HA 0.023 nan 4.420 nan 0.000 0.269 254 P C -1.064 175.527 177.300 -1.181 0.000 1.209 254 P CA 0.106 62.596 63.100 -1.018 0.000 0.776 254 P CB 0.449 31.453 31.700 -1.159 0.000 0.876 255 H N 1.726 120.243 119.070 -0.921 0.000 2.966 255 H HA 0.481 5.037 4.556 -0.000 0.000 0.347 255 H C -1.727 173.431 175.328 -0.283 0.000 1.048 255 H CA -0.844 54.873 56.048 -0.552 0.000 1.295 255 H CB 0.738 30.434 29.762 -0.109 0.000 1.744 255 H HN 0.158 nan 8.280 nan 0.000 0.513 256 L N 6.915 127.824 121.223 -0.523 0.000 2.270 256 L HA 0.397 4.737 4.340 -0.000 0.000 0.286 256 L C -0.797 175.919 176.870 -0.257 0.000 1.059 256 L CA -0.150 54.620 54.840 -0.118 0.000 0.839 256 L CB -0.289 41.754 42.059 -0.026 0.000 1.221 256 L HN 0.664 nan 8.230 nan 0.000 0.431 257 I N 6.716 127.324 120.570 0.062 0.000 2.680 257 I HA 0.190 4.360 4.170 -0.000 0.000 0.286 257 I C 1.393 177.590 176.117 0.133 0.000 1.144 257 I CA 1.082 62.492 61.300 0.182 0.000 1.370 257 I CB -0.372 37.799 38.000 0.284 0.000 1.420 257 I HN 0.931 nan 8.210 nan 0.000 0.540 258 G N 4.047 112.868 108.800 0.035 0.000 2.231 258 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.206 258 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.206 258 G C 0.233 175.178 174.900 0.075 0.000 0.996 258 G CA -0.313 44.777 45.100 -0.016 0.000 0.645 258 G HN 0.933 nan 8.290 nan 0.000 0.498 259 G N -1.274 107.471 108.800 -0.092 0.000 3.166 259 G HA2 0.772 4.732 3.960 -0.000 0.000 0.267 259 G HA3 0.772 4.732 3.960 -0.000 0.000 0.267 259 G C -0.898 173.422 174.900 -0.967 0.000 1.256 259 G CA -0.095 44.762 45.100 -0.405 0.000 0.859 259 G HN 0.598 nan 8.290 nan 0.000 0.590 260 H N -2.450 116.106 119.070 -0.856 0.000 2.928 260 H HA 0.585 5.141 4.556 -0.000 0.000 0.285 260 H C -0.151 174.841 175.328 -0.560 0.000 1.438 260 H CA -0.197 55.584 56.048 -0.446 0.000 1.176 260 H CB 1.671 31.301 29.762 -0.220 0.000 1.864 260 H HN 0.803 nan 8.280 nan 0.000 0.567 261 G N 0.097 108.807 108.800 -0.150 0.000 2.603 261 G HA2 0.177 4.137 3.960 -0.000 0.000 0.324 261 G HA3 0.177 4.137 3.960 -0.000 0.000 0.324 261 G C -0.333 174.420 174.900 -0.246 0.000 1.178 261 G CA -0.388 44.439 45.100 -0.454 0.000 1.023 261 G HN 0.549 nan 8.290 nan 0.000 0.482 262 D N 1.099 121.461 120.400 -0.063 0.000 2.117 262 D HA -0.056 4.584 4.640 -0.000 0.000 0.197 262 D C -0.165 175.805 176.300 -0.551 0.000 0.987 262 D CA 1.593 55.482 54.000 -0.185 0.000 0.829 262 D CB 0.125 40.940 40.800 0.025 0.000 0.961 262 D HN 0.487 nan 8.370 nan 0.000 0.460 263 Y N -0.853 119.344 120.300 -0.171 0.000 2.386 263 Y HA 0.448 4.998 4.550 -0.000 0.000 0.334 263 Y C -0.516 175.062 175.900 -0.536 0.000 1.002 263 Y CA -0.863 56.986 58.100 -0.419 0.000 1.068 263 Y CB 2.289 40.435 38.460 -0.524 0.000 1.203 263 Y HN -0.415 nan 8.280 nan 0.000 0.443 264 V N 2.687 122.294 119.914 -0.511 0.000 2.577 264 V HA 0.271 4.391 4.120 -0.000 0.000 0.303 264 V C -1.084 174.764 176.094 -0.409 0.000 1.042 264 V CA -1.120 60.892 62.300 -0.481 0.000 0.872 264 V CB 1.989 33.418 31.823 -0.657 0.000 0.998 264 V HN 0.768 nan 8.190 nan 0.000 0.423 265 W N 3.805 125.106 121.300 0.001 0.000 2.175 265 W HA 0.387 5.047 4.660 -0.000 0.000 0.350 265 W C 1.076 177.604 176.519 0.015 0.000 0.877 265 W CA -0.335 57.039 57.345 0.049 0.000 1.544 265 W CB 1.100 30.641 29.460 0.134 0.000 1.585 265 W HN 0.854 nan 8.180 nan 0.000 0.347 266 A N 1.660 124.560 122.820 0.133 0.000 1.978 266 A HA -0.232 4.087 4.320 -0.000 0.000 0.220 266 A C 2.072 179.746 177.584 0.150 0.000 1.170 266 A CA 2.518 54.659 52.037 0.173 0.000 0.636 266 A CB -0.605 18.506 19.000 0.186 0.000 0.810 266 A HN 0.458 nan 8.150 nan 0.000 0.448 267 T N -4.407 110.219 114.554 0.120 0.000 3.148 267 T HA 0.372 4.722 4.350 -0.000 0.000 0.253 267 T C 1.438 176.114 174.700 -0.042 0.000 1.134 267 T CA 1.074 63.204 62.100 0.051 0.000 1.051 267 T CB -0.158 68.736 68.868 0.044 0.000 0.959 267 T HN 1.722 nan 8.240 nan 0.000 0.525 268 G N 0.899 109.694 108.800 -0.008 0.000 2.168 268 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.263 268 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.263 268 G C -0.114 174.430 174.900 -0.592 0.000 0.977 268 G CA 0.267 45.236 45.100 -0.218 0.000 0.659 268 G HN 0.649 nan 8.290 nan 0.000 0.533 269 K N -0.258 119.919 120.400 -0.370 0.000 2.265 269 K HA 0.674 4.994 4.320 -0.000 0.000 0.267 269 K C 0.648 177.096 176.600 -0.253 0.000 0.994 269 K CA -0.988 55.026 56.287 -0.455 0.000 0.860 269 K CB 0.454 32.832 32.500 -0.203 0.000 1.099 269 K HN -0.037 nan 8.250 nan 0.000 0.448 270 F N 0.459 120.299 119.950 -0.184 0.000 2.604 270 F HA -0.016 4.511 4.527 -0.000 0.000 0.298 270 F C 1.093 176.908 175.800 0.026 0.000 1.131 270 F CA 0.450 58.313 58.000 -0.228 0.000 1.457 270 F CB -0.248 38.543 39.000 -0.348 0.000 1.095 270 F HN 0.522 nan 8.300 nan 0.000 0.574 271 N N -0.719 118.083 118.700 0.171 0.000 2.412 271 N HA -0.007 4.733 4.740 -0.000 0.000 0.184 271 N C 0.140 175.740 175.510 0.150 0.000 1.101 271 N CA 0.441 53.577 53.050 0.143 0.000 0.881 271 N CB -0.022 38.522 38.487 0.094 0.000 0.969 271 N HN 0.021 nan 8.380 nan 0.000 0.459 272 T N 3.208 117.875 114.554 0.188 0.000 2.738 272 T HA 0.314 4.664 4.350 -0.000 0.000 0.298 272 T C -2.496 172.365 174.700 0.269 0.000 0.962 272 T CA -1.298 60.908 62.100 0.177 0.000 0.972 272 T CB 1.786 70.742 68.868 0.146 0.000 0.928 272 T HN -0.036 nan 8.240 nan 0.000 0.474 273 P HA 0.097 nan 4.420 nan 0.000 0.265 273 P C -2.312 174.989 177.300 0.002 0.000 1.187 273 P CA -0.943 62.236 63.100 0.131 0.000 0.766 273 P CB -0.173 31.565 31.700 0.063 0.000 0.820 274 P HA 0.160 nan 4.420 nan 0.000 0.278 274 P C -0.755 176.371 177.300 -0.289 0.000 1.238 274 P CA -0.116 62.645 63.100 -0.564 0.000 0.794 274 P CB 0.798 31.766 31.700 -1.219 0.000 0.955 275 D N 0.503 120.745 120.400 -0.263 0.000 2.304 275 D HA 0.254 4.894 4.640 -0.000 0.000 0.247 275 D C 0.215 176.370 176.300 -0.241 0.000 1.089 275 D CA -0.013 53.882 54.000 -0.176 0.000 0.910 275 D CB 1.236 41.968 40.800 -0.112 0.000 1.199 275 D HN 0.166 nan 8.370 nan 0.000 0.426 276 V N -1.694 118.090 119.914 -0.216 0.000 2.881 276 V HA 0.460 4.579 4.120 -0.000 0.000 0.316 276 V C -0.237 175.717 176.094 -0.233 0.000 1.070 276 V CA -0.914 61.202 62.300 -0.307 0.000 0.976 276 V CB 1.828 33.446 31.823 -0.341 0.000 1.038 276 V HN 0.511 nan 8.190 nan 0.000 0.446 277 D N 0.340 120.581 120.400 -0.265 0.000 2.772 277 D HA -0.136 4.504 4.640 -0.000 0.000 0.233 277 D C 0.152 176.394 176.300 -0.096 0.000 1.143 277 D CA 0.987 54.867 54.000 -0.201 0.000 0.700 277 D CB -0.774 39.908 40.800 -0.196 0.000 1.076 277 D HN 0.820 nan 8.370 nan 0.000 0.430 278 Q N 0.063 119.834 119.800 -0.049 0.000 2.327 278 Q HA 0.183 4.523 4.340 -0.000 0.000 0.254 278 Q C 1.749 177.929 176.000 0.301 0.000 0.952 278 Q CA 0.141 56.012 55.803 0.113 0.000 0.884 278 Q CB 0.995 29.805 28.738 0.120 0.000 1.224 278 Q HN 0.597 nan 8.270 nan 0.000 0.422 279 E N 0.504 120.902 120.200 0.331 0.000 2.132 279 E HA 0.079 4.429 4.350 -0.000 0.000 0.193 279 E C -0.256 176.600 176.600 0.427 0.000 0.951 279 E CA 0.440 57.064 56.400 0.373 0.000 0.843 279 E CB 0.440 30.310 29.700 0.285 0.000 0.807 279 E HN 0.348 nan 8.360 nan 0.000 0.467 280 T N 1.067 115.825 114.554 0.339 0.000 2.991 280 T HA 0.402 4.752 4.350 -0.000 0.000 0.303 280 T C -1.671 173.180 174.700 0.251 0.000 1.015 280 T CA -0.865 61.322 62.100 0.145 0.000 1.007 280 T CB 0.912 69.772 68.868 -0.013 0.000 1.034 280 T HN 0.354 nan 8.240 nan 0.000 0.446 281 W N 2.416 123.762 121.300 0.078 0.000 2.655 281 W HA 0.872 5.532 4.660 -0.000 0.000 0.358 281 W C -1.381 175.222 176.519 0.140 0.000 1.100 281 W CA -1.474 55.925 57.345 0.089 0.000 1.195 281 W CB 0.670 30.167 29.460 0.061 0.000 1.403 281 W HN 0.502 nan 8.180 nan 0.000 0.589 282 F N 2.475 122.526 119.950 0.167 0.000 2.507 282 F HA 0.638 5.165 4.527 0.000 0.000 0.325 282 F C -0.890 174.963 175.800 0.087 0.000 1.116 282 F CA -1.776 56.255 58.000 0.053 0.000 0.930 282 F CB 0.949 39.972 39.000 0.038 0.000 1.146 282 F HN 0.258 nan 8.300 nan 0.000 0.447 283 I N 8.353 128.561 120.570 -0.604 0.000 2.411 283 I HA 0.327 4.497 4.170 -0.000 0.000 0.284 283 I C -2.325 173.415 176.117 -0.628 0.000 1.012 283 I CA -2.117 58.955 61.300 -0.381 0.000 1.119 283 I CB 1.860 39.758 38.000 -0.169 0.000 1.261 283 I HN 0.373 nan 8.210 nan 0.000 0.448 284 P HA 0.082 nan 4.420 nan 0.000 0.272 284 P C 0.208 177.441 177.300 -0.111 0.000 1.223 284 P CA -0.087 62.876 63.100 -0.228 0.000 0.784 284 P CB 0.720 32.438 31.700 0.031 0.000 0.923 285 G N 0.472 109.236 108.800 -0.060 0.000 2.305 285 G HA2 0.299 4.259 3.960 -0.000 0.000 0.243 285 G HA3 0.299 4.259 3.960 -0.000 0.000 0.243 285 G C 0.999 175.913 174.900 0.023 0.000 1.288 285 G CA 0.351 45.442 45.100 -0.016 0.000 0.901 285 G HN 0.897 nan 8.290 nan 0.000 0.516 286 G N -0.138 108.688 108.800 0.043 0.000 2.144 286 G HA2 0.290 4.250 3.960 -0.000 0.000 0.218 286 G HA3 0.290 4.250 3.960 -0.000 0.000 0.218 286 G C 0.293 175.315 174.900 0.203 0.000 0.988 286 G CA 0.592 45.780 45.100 0.147 0.000 0.659 286 G HN 2.073 nan 8.290 nan 0.000 0.522 287 A N -1.155 121.724 122.820 0.099 0.000 2.569 287 A HA 1.117 5.437 4.320 -0.000 0.000 0.290 287 A C -0.148 177.465 177.584 0.049 0.000 1.136 287 A CA 0.212 52.301 52.037 0.088 0.000 0.710 287 A CB 1.369 20.393 19.000 0.039 0.000 1.303 287 A HN 2.092 nan 8.150 nan 0.000 0.413 288 A N -0.467 122.364 122.820 0.019 0.000 2.374 288 A HA 0.923 5.243 4.320 -0.000 0.000 0.317 288 A C 0.086 177.683 177.584 0.022 0.000 1.094 288 A CA -0.039 52.020 52.037 0.037 0.000 0.765 288 A CB 1.545 20.547 19.000 0.003 0.000 1.268 288 A HN 2.181 nan 8.150 nan 0.000 0.438 289 G N -0.912 107.961 108.800 0.122 0.000 2.730 289 G HA2 0.856 4.816 3.960 -0.000 0.000 0.289 289 G HA3 0.856 4.816 3.960 -0.000 0.000 0.289 289 G C -0.875 174.173 174.900 0.245 0.000 1.341 289 G CA -0.112 45.087 45.100 0.165 0.000 0.932 289 G HN 1.849 nan 8.290 nan 0.000 0.481 290 A N -1.195 121.810 122.820 0.308 0.000 2.488 290 A HA 0.920 5.240 4.320 -0.000 0.000 0.298 290 A C -0.536 177.251 177.584 0.339 0.000 1.044 290 A CA 0.015 52.268 52.037 0.359 0.000 0.693 290 A CB 1.601 20.839 19.000 0.397 0.000 1.272 290 A HN 2.175 nan 8.150 nan 0.000 0.402 291 A N 1.136 124.090 122.820 0.225 0.000 2.371 291 A HA 0.781 5.101 4.320 -0.000 0.000 0.311 291 A C -1.336 176.370 177.584 0.204 0.000 1.068 291 A CA -0.383 51.648 52.037 -0.011 0.000 0.744 291 A CB 0.814 19.558 19.000 -0.426 0.000 1.239 291 A HN 1.436 nan 8.150 nan 0.000 0.435 292 F N 2.476 122.473 119.950 0.078 0.000 2.458 292 F HA 0.697 5.224 4.527 -0.000 0.000 0.336 292 F C -1.156 174.738 175.800 0.157 0.000 1.114 292 F CA -0.389 57.712 58.000 0.168 0.000 0.987 292 F CB 1.350 40.519 39.000 0.281 0.000 1.130 292 F HN 0.611 nan 8.300 nan 0.000 0.458 293 Y N 3.358 123.511 120.300 -0.246 0.000 2.504 293 Y HA 0.459 5.009 4.550 -0.000 0.000 0.344 293 Y C -1.138 174.520 175.900 -0.403 0.000 1.023 293 Y CA -1.150 56.781 58.100 -0.282 0.000 1.020 293 Y CB 2.061 40.253 38.460 -0.446 0.000 1.282 293 Y HN 0.512 nan 8.280 nan 0.000 0.454 294 T N 6.916 120.957 114.554 -0.855 0.000 2.756 294 T HA 0.390 4.739 4.350 -0.000 0.000 0.290 294 T C -0.721 173.359 174.700 -1.033 0.000 0.985 294 T CA -0.278 61.430 62.100 -0.654 0.000 0.955 294 T CB -0.284 68.422 68.868 -0.271 0.000 0.930 294 T HN 0.352 nan 8.240 nan 0.000 0.451 295 F N 2.775 122.339 119.950 -0.643 0.000 2.578 295 F HA 0.123 4.650 4.527 -0.000 0.000 0.376 295 F C 1.802 177.439 175.800 -0.270 0.000 1.085 295 F CA 0.180 57.894 58.000 -0.477 0.000 1.260 295 F CB 0.809 39.634 39.000 -0.290 0.000 1.095 295 F HN 0.481 nan 8.300 nan 0.000 0.573 296 Q N 1.108 120.922 119.800 0.023 0.000 2.391 296 Q HA 0.161 4.501 4.340 -0.000 0.000 0.243 296 Q C -0.091 175.920 176.000 0.018 0.000 0.874 296 Q CA 0.501 56.307 55.803 0.005 0.000 0.950 296 Q CB 0.785 29.515 28.738 -0.013 0.000 1.103 296 Q HN 0.602 nan 8.270 nan 0.000 0.544 297 Q N 0.778 120.665 119.800 0.145 0.000 2.397 297 Q HA 0.470 4.810 4.340 -0.000 0.000 0.275 297 Q C -2.413 173.761 176.000 0.290 0.000 1.090 297 Q CA -1.839 53.989 55.803 0.042 0.000 0.809 297 Q CB 2.823 31.459 28.738 -0.170 0.000 1.362 297 Q HN 0.010 nan 8.270 nan 0.000 0.431 298 P HA 0.521 nan 4.420 nan 0.000 0.282 298 P C -0.024 177.511 177.300 0.390 0.000 1.287 298 P CA 0.192 63.475 63.100 0.305 0.000 0.792 298 P CB 0.997 32.848 31.700 0.252 0.000 1.163 299 G N -0.761 108.219 108.800 0.300 0.000 2.384 299 G HA2 0.022 3.982 3.960 -0.000 0.000 0.668 299 G HA3 0.022 3.982 3.960 -0.000 0.000 0.668 299 G C -0.707 174.347 174.900 0.258 0.000 1.280 299 G CA -0.390 44.846 45.100 0.225 0.000 0.992 299 G HN 0.677 nan 8.290 nan 0.000 0.512 300 I N -2.017 118.636 120.570 0.139 0.000 2.499 300 I HA 0.787 4.957 4.170 -0.000 0.000 0.296 300 I C -0.622 175.610 176.117 0.193 0.000 0.992 300 I CA -0.951 60.454 61.300 0.175 0.000 1.297 300 I CB 1.252 39.246 38.000 -0.010 0.000 1.410 300 I HN 0.448 nan 8.210 nan 0.000 0.507 301 Y N 2.703 123.126 120.300 0.205 0.000 2.477 301 Y HA 0.688 5.238 4.550 -0.000 0.000 0.347 301 Y C -0.008 176.100 175.900 0.347 0.000 0.981 301 Y CA -0.940 57.325 58.100 0.276 0.000 1.033 301 Y CB 2.251 40.925 38.460 0.357 0.000 1.245 301 Y HN 0.764 nan 8.280 nan 0.000 0.455 302 A N 2.633 125.737 122.820 0.474 0.000 2.288 302 A HA 0.552 4.871 4.320 -0.000 0.000 0.320 302 A C -1.963 175.918 177.584 0.497 0.000 1.217 302 A CA -0.550 51.791 52.037 0.507 0.000 0.840 302 A CB 0.177 19.441 19.000 0.440 0.000 1.179 302 A HN 0.673 nan 8.150 nan 0.000 0.504 303 Y N 3.461 123.994 120.300 0.389 0.000 2.335 303 Y HA 0.518 5.068 4.550 -0.000 0.000 0.339 303 Y C -0.102 175.988 175.900 0.317 0.000 0.987 303 Y CA -0.380 57.917 58.100 0.327 0.000 1.140 303 Y CB 1.285 39.970 38.460 0.376 0.000 1.173 303 Y HN 0.816 nan 8.280 nan 0.000 0.486 304 V N 2.973 122.810 119.914 -0.128 0.000 3.181 304 V HA 0.549 4.669 4.120 -0.000 0.000 0.308 304 V C -1.093 174.896 176.094 -0.175 0.000 1.214 304 V CA -1.265 60.978 62.300 -0.096 0.000 1.053 304 V CB 1.985 33.663 31.823 -0.243 0.000 1.069 304 V HN 0.783 nan 8.190 nan 0.000 0.441 305 N N 0.923 119.554 118.700 -0.114 0.000 2.408 305 N HA 0.186 4.926 4.740 -0.000 0.000 0.257 305 N C 0.482 175.910 175.510 -0.137 0.000 1.064 305 N CA -0.037 52.952 53.050 -0.103 0.000 0.952 305 N CB 0.444 38.884 38.487 -0.078 0.000 1.093 305 N HN 0.937 nan 8.380 nan 0.000 0.490 306 H N 2.868 121.844 119.070 -0.157 0.000 2.566 306 H HA -0.031 4.525 4.556 -0.000 0.000 0.277 306 H C -0.264 175.014 175.328 -0.085 0.000 1.046 306 H CA 0.405 56.376 56.048 -0.128 0.000 1.172 306 H CB -0.082 29.576 29.762 -0.174 0.000 1.319 306 H HN 0.525 nan 8.280 nan 0.000 0.621 307 N N 1.286 119.997 118.700 0.018 0.000 2.521 307 N HA -0.009 4.731 4.740 -0.000 0.000 0.236 307 N C 1.110 176.593 175.510 -0.045 0.000 1.067 307 N CA -0.223 52.841 53.050 0.023 0.000 0.939 307 N CB 0.252 38.743 38.487 0.007 0.000 1.201 307 N HN 0.297 nan 8.380 nan 0.000 0.511 308 L N 3.138 124.344 121.223 -0.028 0.000 2.263 308 L HA -0.166 4.174 4.340 -0.000 0.000 0.216 308 L C 1.893 178.791 176.870 0.047 0.000 1.111 308 L CA 0.973 55.813 54.840 0.001 0.000 0.773 308 L CB -0.185 41.918 42.059 0.073 0.000 0.906 308 L HN 0.566 nan 8.230 nan 0.000 0.439 309 I N -0.498 120.078 120.570 0.010 0.000 2.353 309 I HA -0.201 3.969 4.170 -0.000 0.000 0.248 309 I C 2.338 178.423 176.117 -0.054 0.000 1.119 309 I CA 1.127 62.428 61.300 0.002 0.000 1.417 309 I CB -0.172 37.826 38.000 -0.004 0.000 1.078 309 I HN 0.255 nan 8.210 nan 0.000 0.421 310 E N 0.964 121.108 120.200 -0.093 0.000 2.152 310 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 310 E C 2.313 178.760 176.600 -0.254 0.000 0.983 310 E CA 1.031 57.343 56.400 -0.147 0.000 0.818 310 E CB -0.059 29.565 29.700 -0.127 0.000 0.758 310 E HN 0.491 nan 8.360 nan 0.000 0.467 311 A N 0.803 123.428 122.820 -0.325 0.000 1.840 311 A HA -0.106 4.214 4.320 -0.000 0.000 0.214 311 A C 1.667 178.836 177.584 -0.692 0.000 1.198 311 A CA 1.120 52.788 52.037 -0.616 0.000 0.608 311 A CB -0.539 17.966 19.000 -0.825 0.000 0.839 311 A HN 0.174 nan 8.150 nan 0.000 0.443 312 F N -0.572 119.306 119.950 -0.120 0.000 2.754 312 F HA 0.181 4.708 4.527 -0.000 0.000 0.297 312 F C 2.229 177.981 175.800 -0.081 0.000 1.122 312 F CA 0.621 58.566 58.000 -0.090 0.000 1.400 312 F CB 0.304 39.262 39.000 -0.071 0.000 1.117 312 F HN 0.158 nan 8.300 nan 0.000 0.587 313 E N -0.580 119.632 120.200 0.020 0.000 2.256 313 E HA 0.131 4.481 4.350 -0.000 0.000 0.198 313 E C 1.925 178.480 176.600 -0.076 0.000 0.908 313 E CA 0.461 56.854 56.400 -0.011 0.000 0.915 313 E CB -0.174 29.521 29.700 -0.009 0.000 0.890 313 E HN 0.229 nan 8.360 nan 0.000 0.484 314 L N -0.429 120.723 121.223 -0.119 0.000 2.375 314 L HA 0.219 4.559 4.340 -0.000 0.000 0.215 314 L C 1.498 178.272 176.870 -0.160 0.000 1.108 314 L CA 1.410 56.157 54.840 -0.155 0.000 0.830 314 L CB 0.052 42.022 42.059 -0.148 0.000 0.959 314 L HN 0.347 nan 8.230 nan 0.000 0.457 315 G N -1.765 106.915 108.800 -0.201 0.000 2.227 315 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.168 315 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.168 315 G C 0.563 175.220 174.900 -0.406 0.000 1.006 315 G CA -0.126 44.841 45.100 -0.222 0.000 0.684 315 G HN 0.456 nan 8.290 nan 0.000 0.489 316 A N 0.291 122.771 122.820 -0.566 0.000 3.126 316 A HA 0.874 5.194 4.320 -0.000 0.000 0.268 316 A C 0.626 177.561 177.584 -1.082 0.000 1.605 316 A CA 1.081 52.481 52.037 -1.062 0.000 1.305 316 A CB -0.600 17.887 19.000 -0.854 0.000 1.160 316 A HN 2.030 nan 8.150 nan 0.000 0.609 317 A N 0.455 122.804 122.820 -0.786 0.000 2.488 317 A HA 0.843 5.163 4.320 -0.000 0.000 0.298 317 A C -0.293 177.264 177.584 -0.045 0.000 1.044 317 A CA 0.168 52.007 52.037 -0.332 0.000 0.693 317 A CB 1.138 19.877 19.000 -0.434 0.000 1.272 317 A HN 1.790 nan 8.150 nan 0.000 0.402 318 A N 1.442 124.408 122.820 0.244 0.000 2.435 318 A HA 0.918 5.238 4.320 -0.000 0.000 0.296 318 A C -1.028 176.657 177.584 0.169 0.000 1.147 318 A CA -0.564 51.558 52.037 0.142 0.000 0.775 318 A CB 0.991 20.142 19.000 0.251 0.000 1.340 318 A HN 0.904 nan 8.150 nan 0.000 0.427 319 H N -0.991 118.115 119.070 0.059 0.000 2.670 319 H HA 0.719 5.275 4.556 -0.000 0.000 0.361 319 H C -1.806 173.489 175.328 -0.056 0.000 1.169 319 H CA -1.082 55.026 56.048 0.100 0.000 1.198 319 H CB 1.373 31.183 29.762 0.081 0.000 1.700 319 H HN 0.468 nan 8.280 nan 0.000 0.542 320 F N 1.254 121.345 119.950 0.235 0.000 2.547 320 F HA 0.247 4.774 4.527 -0.000 0.000 0.316 320 F C 0.032 175.886 175.800 0.090 0.000 1.121 320 F CA -0.788 57.254 58.000 0.070 0.000 0.911 320 F CB 1.641 40.685 39.000 0.073 0.000 1.179 320 F HN 0.147 nan 8.300 nan 0.000 0.443 321 K N 5.046 125.549 120.400 0.172 0.000 2.367 321 K HA 0.615 4.935 4.320 -0.000 0.000 0.263 321 K C -1.918 174.709 176.600 0.046 0.000 1.000 321 K CA -0.230 56.130 56.287 0.123 0.000 0.891 321 K CB 1.218 33.766 32.500 0.080 0.000 1.117 321 K HN 0.492 nan 8.250 nan 0.000 0.443 322 V N 3.495 123.435 119.914 0.044 0.000 2.555 322 V HA 0.426 4.546 4.120 -0.000 0.000 0.302 322 V C 0.199 176.309 176.094 0.026 0.000 1.038 322 V CA -0.723 61.522 62.300 -0.092 0.000 0.887 322 V CB 1.827 33.462 31.823 -0.312 0.000 0.991 322 V HN 0.931 nan 8.190 nan 0.000 0.434 323 T N 0.779 115.334 114.554 0.001 0.000 2.940 323 T HA 0.966 5.316 4.350 -0.000 0.000 0.288 323 T C 0.041 174.772 174.700 0.052 0.000 1.033 323 T CA 0.023 62.150 62.100 0.045 0.000 1.033 323 T CB 1.913 70.802 68.868 0.036 0.000 1.079 323 T HN 1.712 nan 8.240 nan 0.000 0.496 324 G N 0.719 109.563 108.800 0.075 0.000 2.357 324 G HA2 0.277 4.236 3.960 -0.000 0.000 0.289 324 G HA3 0.277 4.236 3.960 -0.000 0.000 0.289 324 G C -1.818 173.146 174.900 0.107 0.000 1.302 324 G CA -0.996 44.149 45.100 0.075 0.000 0.936 324 G HN 0.871 nan 8.290 nan 0.000 0.513 325 E N -0.115 120.144 120.200 0.100 0.000 2.204 325 E HA 0.299 4.649 4.350 -0.000 0.000 0.276 325 E C -0.352 176.346 176.600 0.163 0.000 0.974 325 E CA -0.778 55.703 56.400 0.134 0.000 0.815 325 E CB 1.979 31.738 29.700 0.098 0.000 1.119 325 E HN 0.510 nan 8.360 nan 0.000 0.393 326 W N 3.496 124.825 121.300 0.048 0.000 2.181 326 W HA 0.050 4.710 4.660 -0.000 0.000 0.335 326 W C -0.360 176.189 176.519 0.050 0.000 1.310 326 W CA 0.174 57.551 57.345 0.053 0.000 1.226 326 W CB 0.789 30.274 29.460 0.041 0.000 1.155 326 W HN 0.449 nan 8.180 nan 0.000 0.565 327 N N 4.233 122.543 118.700 -0.650 0.000 2.558 327 N HA 0.040 4.780 4.740 -0.000 0.000 0.242 327 N C 0.252 175.552 175.510 -0.349 0.000 0.979 327 N CA -0.082 52.750 53.050 -0.364 0.000 0.931 327 N CB 0.544 38.843 38.487 -0.314 0.000 1.122 327 N HN 0.378 nan 8.380 nan 0.000 0.508 328 D N 1.375 121.800 120.400 0.041 0.000 2.348 328 D HA -0.128 4.512 4.640 -0.000 0.000 0.216 328 D C 0.565 176.922 176.300 0.096 0.000 0.970 328 D CA 0.556 54.676 54.000 0.201 0.000 0.889 328 D CB 0.564 41.506 40.800 0.236 0.000 0.912 328 D HN 0.609 nan 8.370 nan 0.000 0.524 329 D N 0.812 121.225 120.400 0.021 0.000 2.103 329 D HA -0.059 4.581 4.640 -0.000 0.000 0.199 329 D C 2.358 178.662 176.300 0.007 0.000 0.978 329 D CA 0.471 54.481 54.000 0.017 0.000 0.829 329 D CB -0.032 40.768 40.800 0.000 0.000 0.981 329 D HN 0.148 nan 8.370 nan 0.000 0.464 330 L N -0.889 120.309 121.223 -0.043 0.000 2.046 330 L HA 0.004 4.344 4.340 -0.000 0.000 0.208 330 L C 1.375 178.252 176.870 0.012 0.000 1.077 330 L CA 0.670 55.484 54.840 -0.043 0.000 0.747 330 L CB -0.140 41.844 42.059 -0.124 0.000 0.896 330 L HN 0.192 nan 8.230 nan 0.000 0.432 331 M N -1.584 118.044 119.600 0.047 0.000 2.414 331 M HA 0.349 4.829 4.480 -0.000 0.000 0.287 331 M C -1.444 175.086 176.300 0.382 0.000 1.181 331 M CA -0.229 55.190 55.300 0.199 0.000 0.933 331 M CB 2.553 35.307 32.600 0.256 0.000 1.732 331 M HN -0.218 nan 8.290 nan 0.000 0.486 332 T N 1.443 116.172 114.554 0.291 0.000 3.047 332 T HA 0.345 4.695 4.350 -0.000 0.000 0.340 332 T C -1.681 173.094 174.700 0.125 0.000 1.421 332 T CA -0.409 61.843 62.100 0.254 0.000 1.090 332 T CB 1.731 70.724 68.868 0.207 0.000 1.292 332 T HN 0.735 nan 8.240 nan 0.000 0.480 333 S N 3.328 119.061 115.700 0.056 0.000 2.405 333 S HA 0.315 4.785 4.470 -0.000 0.000 0.291 333 S C 1.410 176.021 174.600 0.017 0.000 1.137 333 S CA -0.598 57.611 58.200 0.016 0.000 1.061 333 S CB 0.029 63.207 63.200 -0.036 0.000 1.001 333 S HN 0.553 nan 8.310 nan 0.000 0.507 334 V N 5.224 125.154 119.914 0.026 0.000 2.453 334 V HA 0.112 4.232 4.120 -0.000 0.000 0.247 334 V C 0.594 176.693 176.094 0.009 0.000 1.048 334 V CA 0.957 63.270 62.300 0.022 0.000 1.049 334 V CB -0.419 31.420 31.823 0.026 0.000 0.672 334 V HN 0.739 nan 8.190 nan 0.000 0.457 335 L N 0.349 121.575 121.223 0.004 0.000 2.504 335 L HA 0.765 5.105 4.340 -0.000 0.000 0.265 335 L C -0.035 176.830 176.870 -0.009 0.000 0.975 335 L CA -0.508 54.330 54.840 -0.002 0.000 0.864 335 L CB 0.872 42.931 42.059 0.000 0.000 1.212 335 L HN 0.033 nan 8.230 nan 0.000 0.416 336 A N 5.417 128.227 122.820 -0.017 0.000 2.448 336 A HA 0.539 4.859 4.320 -0.000 0.000 0.239 336 A C -2.150 175.422 177.584 -0.020 0.000 1.080 336 A CA -0.795 51.226 52.037 -0.025 0.000 0.779 336 A CB -0.742 18.238 19.000 -0.034 0.000 1.026 336 A HN 0.679 nan 8.150 nan 0.000 0.499 337 P HA 0.044 nan 4.420 nan 0.000 0.253 337 P C -0.390 176.899 177.300 -0.017 0.000 1.159 337 P CA 1.002 64.090 63.100 -0.019 0.000 0.779 337 P CB 0.119 31.805 31.700 -0.023 0.000 0.745 338 S N 1.819 117.511 115.700 -0.014 0.000 2.627 338 S HA 0.756 5.226 4.470 -0.000 0.000 0.283 338 S C 0.193 174.787 174.600 -0.010 0.000 1.127 338 S CA -0.874 57.319 58.200 -0.012 0.000 0.863 338 S CB 1.370 64.564 63.200 -0.010 0.000 1.121 338 S HN 0.405 nan 8.310 nan 0.000 0.479 339 G N 0.222 109.016 108.800 -0.009 0.000 2.559 339 G HA2 0.416 4.376 3.960 -0.000 0.000 0.235 339 G HA3 0.416 4.376 3.960 -0.000 0.000 0.235 339 G C -0.065 174.831 174.900 -0.007 0.000 1.266 339 G CA 0.141 45.236 45.100 -0.008 0.000 0.847 339 G HN 0.815 nan 8.290 nan 0.000 0.583 340 T N 0.000 114.550 114.554 -0.006 0.000 3.816 340 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 340 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 340 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 340 T HN 0.000 nan 8.240 nan 0.000 0.658