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 2ho5_1_A DATA FIRST_RESID 2 DATA SEQUENCE LKLGVIGTGA ISHHFIEAAH TSGEYQLVAI YSRKLETAAT FASRYQNIQL DATA SEQUENCE FDQLEVFFKS SFDLVYIASP NSLHFAQAKA ALSAGKHVIL EKPAVSQPQE DATA SEQUENCE WFDLIQTAEK NNCFIFEAAR NYHEKAFTTI KNFLADKQVL GADFNYAKYS DATA SEQUENCE SKXXXXXXXX XXXXXXXXXX GGALXDLGIY PLYAAVRLFG KANDATYHAQ DATA SEQUENCE QLDNSIDLNG DGILFYPDYQ VHIKAGKNIT SNLPCEIYTT DGTLTLNTIE DATA SEQUENCE HIRSAIFTDH QGNQVQLPIQ QAPHTXTEEV AAFAHXIQQP DLNLYQTWLY DATA SEQUENCE DAGSVHELLY TXRQTAGIRF EA 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.903 176.870 0.055 0.000 1.165 2 L CA 0.000 54.807 54.840 -0.055 0.000 0.813 2 L CB 0.000 41.894 42.059 -0.275 0.000 0.961 3 K N 3.254 123.729 120.400 0.126 0.000 2.234 3 K HA 0.582 4.902 4.320 -0.001 0.000 0.277 3 K C -0.978 175.752 176.600 0.217 0.000 1.038 3 K CA -0.704 55.693 56.287 0.183 0.000 0.888 3 K CB 2.181 34.798 32.500 0.195 0.000 1.091 3 K HN 0.223 nan 8.250 nan 0.000 0.467 4 L N 2.145 123.458 121.223 0.149 0.000 2.313 4 L HA 0.496 4.836 4.340 -0.001 0.000 0.283 4 L C -0.181 176.520 176.870 -0.282 0.000 1.013 4 L CA 0.024 54.896 54.840 0.054 0.000 0.816 4 L CB 1.591 43.786 42.059 0.227 0.000 1.236 4 L HN 0.675 nan 8.230 nan 0.000 0.419 5 G N 4.014 112.370 108.800 -0.740 0.000 2.412 5 G HA2 0.612 4.572 3.960 -0.001 0.000 0.318 5 G HA3 0.612 4.572 3.960 -0.001 0.000 0.318 5 G C -1.456 173.407 174.900 -0.061 0.000 1.146 5 G CA -0.463 44.160 45.100 -0.795 0.000 0.882 5 G HN 0.540 nan 8.290 nan 0.000 0.501 6 V N 1.721 121.705 119.914 0.116 0.000 2.709 6 V HA 0.511 4.630 4.120 -0.001 0.000 0.308 6 V C -0.372 175.714 176.094 -0.013 0.000 1.062 6 V CA -0.562 61.806 62.300 0.112 0.000 0.901 6 V CB 1.800 33.702 31.823 0.131 0.000 1.003 6 V HN 0.650 nan 8.190 nan 0.000 0.425 7 I N 2.696 123.232 120.570 -0.057 0.000 2.569 7 I HA 0.840 5.010 4.170 -0.001 0.000 0.296 7 I C 0.403 176.425 176.117 -0.158 0.000 1.028 7 I CA -0.343 60.885 61.300 -0.120 0.000 1.082 7 I CB 2.120 40.074 38.000 -0.076 0.000 1.264 7 I HN 0.899 nan 8.210 nan 0.000 0.429 8 G N 2.626 111.310 108.800 -0.192 0.000 3.338 8 G HA2 -0.117 3.843 3.960 -0.001 0.000 0.686 8 G HA3 -0.117 3.843 3.960 -0.001 0.000 0.686 8 G C -0.031 174.608 174.900 -0.435 0.000 1.053 8 G CA -0.179 44.791 45.100 -0.216 0.000 0.852 8 G HN 0.854 nan 8.290 nan 0.000 0.545 9 T N 0.263 114.551 114.554 -0.444 0.000 3.044 9 T HA 0.563 4.913 4.350 -0.001 0.000 0.260 9 T C 1.548 176.088 174.700 -0.267 0.000 1.019 9 T CA 1.063 62.728 62.100 -0.725 0.000 0.921 9 T CB 0.702 69.306 68.868 -0.439 0.000 1.053 9 T HN 1.878 nan 8.240 nan 0.000 0.533 10 G N 0.781 109.512 108.800 -0.116 0.000 2.720 10 G HA2 0.391 4.351 3.960 -0.001 0.000 0.237 10 G HA3 0.391 4.351 3.960 -0.001 0.000 0.237 10 G C 1.308 176.310 174.900 0.169 0.000 1.239 10 G CA -0.224 44.903 45.100 0.045 0.000 0.847 10 G HN 0.421 nan 8.290 nan 0.000 0.593 11 A N 1.318 124.271 122.820 0.220 0.000 1.915 11 A HA -0.228 4.092 4.320 -0.001 0.000 0.220 11 A C 2.389 180.162 177.584 0.314 0.000 1.198 11 A CA 2.009 54.222 52.037 0.293 0.000 0.647 11 A CB -0.622 18.482 19.000 0.175 0.000 0.825 11 A HN 0.839 nan 8.150 nan 0.000 0.456 12 I N -0.371 120.344 120.570 0.242 0.000 2.264 12 I HA -0.257 3.912 4.170 -0.001 0.000 0.248 12 I C 2.454 178.801 176.117 0.384 0.000 1.111 12 I CA 1.834 63.310 61.300 0.294 0.000 1.382 12 I CB -0.063 38.090 38.000 0.254 0.000 1.060 12 I HN 0.289 nan 8.210 nan 0.000 0.418 13 S N -0.185 115.723 115.700 0.347 0.000 2.383 13 S HA -0.238 4.232 4.470 -0.001 0.000 0.229 13 S C 1.884 176.755 174.600 0.451 0.000 1.030 13 S CA 1.185 59.617 58.200 0.386 0.000 1.002 13 S CB -0.534 62.762 63.200 0.160 0.000 0.829 13 S HN 0.561 nan 8.310 nan 0.000 0.467 14 H N -0.178 119.217 119.070 0.541 0.000 2.357 14 H HA -0.022 4.533 4.556 -0.000 0.000 0.301 14 H C 2.239 177.751 175.328 0.307 0.000 1.082 14 H CA 1.591 57.881 56.048 0.403 0.000 1.342 14 H CB -0.610 29.316 29.762 0.273 0.000 1.389 14 H HN 0.419 nan 8.280 nan 0.000 0.511 15 H N -0.118 119.152 119.070 0.333 0.000 2.353 15 H HA -0.135 4.421 4.556 0.000 0.000 0.300 15 H C 2.057 177.498 175.328 0.188 0.000 1.090 15 H CA 1.481 57.691 56.048 0.269 0.000 1.327 15 H CB -0.536 29.360 29.762 0.225 0.000 1.383 15 H HN 0.216 nan 8.280 nan 0.000 0.508 16 F N -0.017 119.946 119.950 0.023 0.000 2.146 16 F HA -0.100 4.426 4.527 -0.002 0.000 0.298 16 F C 2.121 177.677 175.800 -0.407 0.000 1.096 16 F CA 1.270 59.077 58.000 -0.321 0.000 1.275 16 F CB -0.337 38.206 39.000 -0.763 0.000 1.008 16 F HN 0.127 nan 8.300 nan 0.000 0.480 17 I N 0.016 120.451 120.570 -0.224 0.000 2.233 17 I HA -0.233 3.937 4.170 -0.001 0.000 0.243 17 I C 2.443 178.243 176.117 -0.528 0.000 1.093 17 I CA 1.268 62.294 61.300 -0.458 0.000 1.380 17 I CB -0.694 37.129 38.000 -0.294 0.000 1.067 17 I HN 0.104 nan 8.210 nan 0.000 0.413 18 E N 0.913 120.992 120.200 -0.201 0.000 2.113 18 E HA -0.363 3.987 4.350 -0.001 0.000 0.210 18 E C 2.254 178.647 176.600 -0.346 0.000 1.040 18 E CA 2.064 58.388 56.400 -0.128 0.000 0.847 18 E CB -0.173 29.548 29.700 0.035 0.000 0.755 18 E HN 0.557 nan 8.360 nan 0.000 0.459 19 A N 0.872 123.299 122.820 -0.655 0.000 1.873 19 A HA -0.036 4.283 4.320 -0.001 0.000 0.215 19 A C 2.347 179.497 177.584 -0.722 0.000 1.186 19 A CA 1.804 53.295 52.037 -0.911 0.000 0.616 19 A CB -0.571 17.628 19.000 -1.336 0.000 0.823 19 A HN 0.341 nan 8.150 nan 0.000 0.442 20 A N -0.896 121.351 122.820 -0.956 0.000 2.019 20 A HA -0.172 4.148 4.320 -0.001 0.000 0.219 20 A C 1.870 179.244 177.584 -0.349 0.000 1.164 20 A CA 1.680 53.137 52.037 -0.967 0.000 0.644 20 A CB -0.938 17.127 19.000 -1.559 0.000 0.805 20 A HN 0.775 nan 8.150 nan 0.000 0.449 21 H N -1.349 117.555 119.070 -0.276 0.000 2.428 21 H HA -0.049 4.506 4.556 -0.001 0.000 0.296 21 H C 2.083 177.355 175.328 -0.094 0.000 1.062 21 H CA 1.255 57.235 56.048 -0.114 0.000 1.350 21 H CB 0.142 29.861 29.762 -0.072 0.000 1.403 21 H HN 0.462 nan 8.280 nan 0.000 0.533 22 T N -0.298 114.232 114.554 -0.041 0.000 2.915 22 T HA -0.149 4.200 4.350 -0.001 0.000 0.269 22 T C 2.223 176.889 174.700 -0.056 0.000 1.071 22 T CA 1.267 63.332 62.100 -0.059 0.000 1.132 22 T CB -0.168 68.623 68.868 -0.128 0.000 0.878 22 T HN 0.430 nan 8.240 nan 0.000 0.479 23 S N 0.629 116.288 115.700 -0.070 0.000 2.522 23 S HA 0.249 4.718 4.470 -0.001 0.000 0.227 23 S C 1.968 176.586 174.600 0.030 0.000 0.986 23 S CA 0.751 58.934 58.200 -0.028 0.000 0.929 23 S CB -0.559 62.625 63.200 -0.026 0.000 0.769 23 S HN 0.674 nan 8.310 nan 0.000 0.529 24 G N 1.215 110.049 108.800 0.057 0.000 2.168 24 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.257 24 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.257 24 G C 0.479 175.420 174.900 0.068 0.000 0.997 24 G CA 0.571 45.706 45.100 0.059 0.000 0.708 24 G HN 0.592 nan 8.290 nan 0.000 0.520 25 E N -1.215 119.056 120.200 0.120 0.000 2.498 25 E HA 0.234 4.584 4.350 -0.001 0.000 0.203 25 E C -0.025 176.486 176.600 -0.149 0.000 1.013 25 E CA 0.142 56.538 56.400 -0.006 0.000 0.927 25 E CB 0.565 30.229 29.700 -0.059 0.000 1.012 25 E HN 0.655 nan 8.360 nan 0.000 0.482 26 Y N 0.268 120.595 120.300 0.045 0.000 2.499 26 Y HA 0.435 4.985 4.550 0.000 0.000 0.347 26 Y C 0.103 176.096 175.900 0.155 0.000 0.987 26 Y CA -0.849 57.299 58.100 0.080 0.000 1.044 26 Y CB 2.089 40.554 38.460 0.009 0.000 1.245 26 Y HN -0.270 nan 8.280 nan 0.000 0.461 27 Q N 2.286 122.263 119.800 0.296 0.000 2.304 27 Q HA 0.386 4.725 4.340 -0.001 0.000 0.270 27 Q C -1.714 174.456 176.000 0.284 0.000 1.035 27 Q CA -1.197 54.770 55.803 0.273 0.000 0.781 27 Q CB 2.362 31.180 28.738 0.133 0.000 1.261 27 Q HN 0.706 nan 8.270 nan 0.000 0.444 28 L N 4.825 126.286 121.223 0.396 0.000 2.410 28 L HA 0.128 4.468 4.340 -0.001 0.000 0.273 28 L C 0.178 177.141 176.870 0.155 0.000 1.144 28 L CA 0.676 55.623 54.840 0.178 0.000 0.863 28 L CB 1.185 43.256 42.059 0.021 0.000 1.140 28 L HN 0.635 nan 8.230 nan 0.000 0.463 29 V N 1.844 121.837 119.914 0.132 0.000 3.548 29 V HA 0.795 4.915 4.120 -0.001 0.000 0.279 29 V C 0.372 176.616 176.094 0.250 0.000 1.446 29 V CA 0.415 62.827 62.300 0.186 0.000 1.023 29 V CB -0.372 31.585 31.823 0.223 0.000 0.820 29 V HN 0.990 nan 8.190 nan 0.000 0.438 30 A N 0.220 123.167 122.820 0.212 0.000 2.577 30 A HA 0.853 5.173 4.320 -0.001 0.000 0.297 30 A C -1.517 176.293 177.584 0.377 0.000 1.060 30 A CA -0.358 51.920 52.037 0.403 0.000 0.697 30 A CB 1.641 20.951 19.000 0.517 0.000 1.281 30 A HN 0.285 nan 8.150 nan 0.000 0.402 31 I N 1.526 122.347 120.570 0.418 0.000 2.647 31 I HA 0.512 4.682 4.170 -0.001 0.000 0.295 31 I C -0.992 175.155 176.117 0.049 0.000 1.078 31 I CA -0.600 60.809 61.300 0.182 0.000 1.048 31 I CB 2.269 40.385 38.000 0.194 0.000 1.239 31 I HN 0.765 nan 8.210 nan 0.000 0.421 32 Y N 5.587 125.612 120.300 -0.459 0.000 2.446 32 Y HA 0.799 5.348 4.550 -0.001 0.000 0.345 32 Y C -0.627 175.075 175.900 -0.330 0.000 0.984 32 Y CA -0.455 57.325 58.100 -0.534 0.000 1.058 32 Y CB 1.904 39.605 38.460 -1.265 0.000 1.220 32 Y HN 0.548 nan 8.280 nan 0.000 0.455 33 S N 4.850 119.732 115.700 -1.363 0.000 2.537 33 S HA 0.318 4.787 4.470 -0.001 0.000 0.271 33 S C 0.193 174.176 174.600 -1.028 0.000 1.148 33 S CA -0.838 56.703 58.200 -1.097 0.000 0.868 33 S CB 1.707 64.620 63.200 -0.478 0.000 1.115 33 S HN 0.989 nan 8.310 nan 0.000 0.461 34 R N 1.136 121.254 120.500 -0.638 0.000 2.127 34 R HA 0.001 4.340 4.340 -0.001 0.000 0.238 34 R C -0.214 175.965 176.300 -0.201 0.000 1.134 34 R CA 1.331 57.256 56.100 -0.292 0.000 0.975 34 R CB -0.070 30.174 30.300 -0.094 0.000 0.865 34 R HN 0.476 nan 8.270 nan 0.000 0.447 35 K N 0.372 120.653 120.400 -0.199 0.000 2.235 35 K HA 0.090 4.410 4.320 -0.001 0.000 0.266 35 K C 0.235 176.751 176.600 -0.139 0.000 0.980 35 K CA -0.371 55.839 56.287 -0.128 0.000 0.849 35 K CB 1.832 34.283 32.500 -0.083 0.000 1.098 35 K HN -0.119 nan 8.250 nan 0.000 0.445 36 L N 3.028 124.192 121.223 -0.099 0.000 2.079 36 L HA -0.210 4.130 4.340 -0.001 0.000 0.210 36 L C 1.219 178.061 176.870 -0.046 0.000 1.081 36 L CA 2.022 56.816 54.840 -0.076 0.000 0.752 36 L CB -0.150 41.880 42.059 -0.049 0.000 0.896 36 L HN 0.681 nan 8.230 nan 0.000 0.433 37 E N -2.017 118.162 120.200 -0.036 0.000 2.208 37 E HA -0.116 4.234 4.350 -0.001 0.000 0.193 37 E C 1.923 178.523 176.600 -0.000 0.000 0.988 37 E CA 1.358 57.751 56.400 -0.012 0.000 0.828 37 E CB -0.594 29.099 29.700 -0.011 0.000 0.763 37 E HN 0.393 nan 8.360 nan 0.000 0.478 38 T N 0.838 115.380 114.554 -0.020 0.000 2.737 38 T HA -0.134 4.215 4.350 -0.001 0.000 0.265 38 T C 2.064 176.784 174.700 0.033 0.000 1.038 38 T CA 1.348 63.445 62.100 -0.005 0.000 1.144 38 T CB -0.394 68.440 68.868 -0.057 0.000 0.866 38 T HN 0.326 nan 8.240 nan 0.000 0.434 39 A N 1.433 124.245 122.820 -0.014 0.000 1.933 39 A HA 0.164 4.483 4.320 -0.001 0.000 0.218 39 A C 2.616 180.283 177.584 0.137 0.000 1.175 39 A CA 1.798 53.861 52.037 0.042 0.000 0.628 39 A CB -1.052 17.931 19.000 -0.029 0.000 0.814 39 A HN 0.508 nan 8.150 nan 0.000 0.444 40 A N -0.142 122.726 122.820 0.080 0.000 1.858 40 A HA -0.107 4.212 4.320 -0.001 0.000 0.216 40 A C 2.401 180.047 177.584 0.103 0.000 1.190 40 A CA 2.514 54.601 52.037 0.083 0.000 0.617 40 A CB -1.514 17.511 19.000 0.041 0.000 0.827 40 A HN 0.628 nan 8.150 nan 0.000 0.443 41 T N -2.099 112.512 114.554 0.095 0.000 2.803 41 T HA -0.180 4.170 4.350 -0.001 0.000 0.269 41 T C 1.658 176.447 174.700 0.149 0.000 1.052 41 T CA 1.448 63.605 62.100 0.093 0.000 1.136 41 T CB -0.520 68.396 68.868 0.081 0.000 0.864 41 T HN 0.330 nan 8.240 nan 0.000 0.467 42 F N 2.624 122.621 119.950 0.078 0.000 2.134 42 F HA 0.099 4.625 4.527 -0.001 0.000 0.299 42 F C 2.572 178.499 175.800 0.212 0.000 1.097 42 F CA 0.915 58.998 58.000 0.139 0.000 1.264 42 F CB -0.599 38.442 39.000 0.068 0.000 1.001 42 F HN 0.224 nan 8.300 nan 0.000 0.479 43 A N -0.498 122.486 122.820 0.274 0.000 2.067 43 A HA -0.060 4.259 4.320 -0.001 0.000 0.217 43 A C 2.251 179.881 177.584 0.076 0.000 1.156 43 A CA 1.177 53.374 52.037 0.267 0.000 0.683 43 A CB -1.228 17.942 19.000 0.283 0.000 0.808 43 A HN 0.490 nan 8.150 nan 0.000 0.455 44 S N 1.373 117.071 115.700 -0.002 0.000 2.400 44 S HA -0.319 4.150 4.470 -0.001 0.000 0.234 44 S C 1.863 176.384 174.600 -0.131 0.000 1.049 44 S CA 1.616 59.787 58.200 -0.049 0.000 1.039 44 S CB -0.617 62.553 63.200 -0.049 0.000 0.856 44 S HN 0.829 nan 8.310 nan 0.000 0.465 45 R N -0.039 120.270 120.500 -0.319 0.000 2.313 45 R HA 0.199 4.539 4.340 -0.001 0.000 0.199 45 R C -0.460 175.572 176.300 -0.447 0.000 0.958 45 R CA -0.014 55.817 56.100 -0.448 0.000 1.047 45 R CB -0.188 29.718 30.300 -0.657 0.000 0.955 45 R HN 0.506 nan 8.270 nan 0.000 0.481 46 Y N 0.314 120.623 120.300 0.016 0.000 2.659 46 Y HA 0.470 5.020 4.550 -0.000 0.000 0.333 46 Y C -0.269 175.662 175.900 0.052 0.000 1.064 46 Y CA -1.289 56.844 58.100 0.055 0.000 1.141 46 Y CB 1.446 39.978 38.460 0.120 0.000 1.316 46 Y HN -0.084 nan 8.280 nan 0.000 0.509 47 Q N -0.218 119.719 119.800 0.229 0.000 2.451 47 Q HA 0.396 4.735 4.340 -0.001 0.000 0.281 47 Q C -1.000 175.077 176.000 0.130 0.000 1.099 47 Q CA -1.248 54.638 55.803 0.138 0.000 0.806 47 Q CB 1.878 30.666 28.738 0.083 0.000 1.419 47 Q HN 0.633 nan 8.270 nan 0.000 0.427 48 N N 0.330 119.094 118.700 0.108 0.000 2.780 48 N HA -0.159 4.581 4.740 -0.001 0.000 0.247 48 N C -1.899 173.693 175.510 0.137 0.000 1.076 48 N CA 0.427 53.539 53.050 0.104 0.000 0.688 48 N CB -0.888 37.651 38.487 0.087 0.000 0.957 48 N HN 0.638 nan 8.380 nan 0.000 0.551 49 I N 1.506 122.167 120.570 0.151 0.000 2.410 49 I HA 0.198 4.368 4.170 -0.001 0.000 0.286 49 I C 0.303 176.528 176.117 0.180 0.000 1.009 49 I CA -0.536 60.879 61.300 0.192 0.000 1.111 49 I CB 1.546 39.684 38.000 0.230 0.000 1.262 49 I HN 0.047 nan 8.210 nan 0.000 0.443 50 Q N 6.806 126.746 119.800 0.233 0.000 2.313 50 Q HA 0.402 4.742 4.340 -0.001 0.000 0.266 50 Q C -0.910 175.213 176.000 0.205 0.000 0.989 50 Q CA -0.135 55.774 55.803 0.176 0.000 0.890 50 Q CB 1.216 30.148 28.738 0.324 0.000 1.200 50 Q HN 0.534 nan 8.270 nan 0.000 0.396 51 L N 2.894 124.093 121.223 -0.039 0.000 2.325 51 L HA 0.553 4.892 4.340 -0.001 0.000 0.279 51 L C -0.547 176.192 176.870 -0.218 0.000 1.054 51 L CA -0.455 54.386 54.840 0.002 0.000 0.804 51 L CB 0.434 42.487 42.059 -0.008 0.000 1.200 51 L HN 0.505 nan 8.230 nan 0.000 0.436 52 F N 0.558 120.544 119.950 0.059 0.000 2.569 52 F HA 0.257 4.784 4.527 -0.001 0.000 0.312 52 F C 0.130 175.920 175.800 -0.017 0.000 1.109 52 F CA -0.806 57.253 58.000 0.097 0.000 0.919 52 F CB 1.929 41.077 39.000 0.247 0.000 1.211 52 F HN 0.535 nan 8.300 nan 0.000 0.446 53 D N -0.084 120.433 120.400 0.195 0.000 2.513 53 D HA 0.091 4.731 4.640 -0.001 0.000 0.222 53 D C -0.420 176.031 176.300 0.251 0.000 1.210 53 D CA 0.094 54.131 54.000 0.061 0.000 0.825 53 D CB 0.341 41.124 40.800 -0.030 0.000 1.037 53 D HN 0.357 nan 8.370 nan 0.000 0.506 54 Q N 0.623 120.644 119.800 0.368 0.000 2.292 54 Q HA 0.236 4.576 4.340 -0.001 0.000 0.270 54 Q C 0.299 176.400 176.000 0.168 0.000 1.024 54 Q CA -0.651 55.311 55.803 0.264 0.000 0.768 54 Q CB 2.896 31.744 28.738 0.184 0.000 1.250 54 Q HN -0.007 nan 8.270 nan 0.000 0.447 55 L N 2.107 123.293 121.223 -0.062 0.000 2.083 55 L HA -0.187 4.153 4.340 -0.001 0.000 0.209 55 L C 2.021 178.781 176.870 -0.184 0.000 1.083 55 L CA 1.963 56.562 54.840 -0.401 0.000 0.752 55 L CB 0.085 41.870 42.059 -0.457 0.000 0.899 55 L HN 0.603 nan 8.230 nan 0.000 0.433 56 E N -0.788 119.413 120.200 0.002 0.000 2.072 56 E HA -0.129 4.220 4.350 -0.001 0.000 0.191 56 E C 2.310 178.945 176.600 0.059 0.000 0.985 56 E CA 1.314 57.758 56.400 0.073 0.000 0.801 56 E CB -0.317 29.423 29.700 0.067 0.000 0.750 56 E HN 0.336 nan 8.360 nan 0.000 0.452 57 V N 1.576 121.551 119.914 0.102 0.000 2.282 57 V HA -0.276 3.843 4.120 -0.001 0.000 0.249 57 V C 2.220 178.350 176.094 0.061 0.000 1.057 57 V CA 2.014 64.421 62.300 0.178 0.000 1.032 57 V CB -0.720 31.299 31.823 0.326 0.000 0.645 57 V HN 0.171 nan 8.190 nan 0.000 0.447 58 F N 0.787 120.526 119.950 -0.351 0.000 2.043 58 F HA -0.234 4.292 4.527 -0.001 0.000 0.297 58 F C 2.074 177.506 175.800 -0.613 0.000 1.121 58 F CA 1.826 59.240 58.000 -0.975 0.000 1.199 58 F CB -0.607 37.863 39.000 -0.884 0.000 0.968 58 F HN 0.153 nan 8.300 nan 0.000 0.478 59 F N 0.805 120.532 119.950 -0.371 0.000 2.269 59 F HA -0.087 4.440 4.527 -0.001 0.000 0.301 59 F C 2.264 177.799 175.800 -0.441 0.000 1.082 59 F CA 1.095 58.819 58.000 -0.461 0.000 1.360 59 F CB -1.112 37.748 39.000 -0.234 0.000 1.041 59 F HN 0.000 nan 8.300 nan 0.000 0.512 60 K N 0.050 120.371 120.400 -0.133 0.000 2.432 60 K HA -0.011 4.308 4.320 -0.001 0.000 0.196 60 K C 1.171 177.647 176.600 -0.206 0.000 1.038 60 K CA 0.344 56.550 56.287 -0.136 0.000 0.986 60 K CB -0.091 32.382 32.500 -0.044 0.000 0.782 60 K HN 0.196 nan 8.250 nan 0.000 0.485 61 S N 1.239 116.744 115.700 -0.324 0.000 2.593 61 S HA 0.040 4.510 4.470 -0.001 0.000 0.269 61 S C 0.141 174.434 174.600 -0.511 0.000 1.334 61 S CA -0.695 57.326 58.200 -0.299 0.000 1.015 61 S CB 0.940 63.975 63.200 -0.276 0.000 0.912 61 S HN 0.196 nan 8.310 nan 0.000 0.541 62 S N 3.597 119.125 115.700 -0.288 0.000 2.474 62 S HA 0.648 5.118 4.470 -0.001 0.000 0.320 62 S C -0.623 173.886 174.600 -0.152 0.000 1.067 62 S CA -0.890 57.136 58.200 -0.290 0.000 1.127 62 S CB -0.642 62.476 63.200 -0.137 0.000 0.971 62 S HN 0.716 nan 8.310 nan 0.000 0.472 63 F N -0.330 119.578 119.950 -0.070 0.000 2.613 63 F HA 0.626 5.153 4.527 0.000 0.000 0.314 63 F C 0.251 176.026 175.800 -0.042 0.000 1.075 63 F CA -1.517 56.465 58.000 -0.030 0.000 0.945 63 F CB 0.575 39.565 39.000 -0.016 0.000 1.310 63 F HN 0.257 nan 8.300 nan 0.000 0.467 64 D N 0.638 121.205 120.400 0.279 0.000 2.249 64 D HA 0.077 4.717 4.640 -0.001 0.000 0.205 64 D C -0.048 176.381 176.300 0.215 0.000 0.962 64 D CA 1.283 55.377 54.000 0.157 0.000 0.860 64 D CB 1.068 41.974 40.800 0.177 0.000 0.955 64 D HN 0.336 nan 8.370 nan 0.000 0.505 65 L N 1.087 122.540 121.223 0.383 0.000 2.470 65 L HA 0.354 4.694 4.340 -0.001 0.000 0.268 65 L C -1.665 175.381 176.870 0.293 0.000 0.964 65 L CA -0.592 54.455 54.840 0.345 0.000 0.839 65 L CB 2.899 45.174 42.059 0.361 0.000 1.276 65 L HN -0.305 nan 8.230 nan 0.000 0.403 66 V N 5.242 125.312 119.914 0.260 0.000 2.417 66 V HA 0.398 4.518 4.120 -0.001 0.000 0.291 66 V C -1.310 174.877 176.094 0.155 0.000 1.024 66 V CA -0.335 62.083 62.300 0.197 0.000 0.861 66 V CB 1.782 33.831 31.823 0.376 0.000 0.985 66 V HN 0.644 nan 8.190 nan 0.000 0.436 67 Y N 7.341 127.625 120.300 -0.027 0.000 2.341 67 Y HA 0.632 5.181 4.550 -0.001 0.000 0.340 67 Y C -0.170 175.635 175.900 -0.159 0.000 0.997 67 Y CA -0.858 57.120 58.100 -0.205 0.000 1.149 67 Y CB 1.023 39.217 38.460 -0.443 0.000 1.171 67 Y HN 0.565 nan 8.280 nan 0.000 0.494 68 I N 6.809 126.890 120.570 -0.816 0.000 2.355 68 I HA 0.451 4.620 4.170 -0.001 0.000 0.288 68 I C -0.072 175.557 176.117 -0.813 0.000 0.999 68 I CA -0.692 60.255 61.300 -0.590 0.000 1.163 68 I CB 1.549 39.336 38.000 -0.356 0.000 1.316 68 I HN 0.836 nan 8.210 nan 0.000 0.454 69 A N 4.490 127.009 122.820 -0.503 0.000 2.674 69 A HA 0.395 4.714 4.320 -0.001 0.000 0.286 69 A C 0.549 178.121 177.584 -0.020 0.000 0.980 69 A CA -0.411 51.477 52.037 -0.249 0.000 1.028 69 A CB -0.021 18.876 19.000 -0.172 0.000 1.199 69 A HN 0.683 nan 8.150 nan 0.000 0.499 70 S N 0.113 115.844 115.700 0.052 0.000 2.626 70 S HA 0.485 4.955 4.470 -0.001 0.000 0.257 70 S C -2.699 171.894 174.600 -0.011 0.000 1.288 70 S CA -1.061 57.159 58.200 0.033 0.000 0.980 70 S CB -0.550 62.678 63.200 0.046 0.000 0.975 70 S HN 0.222 nan 8.310 nan 0.000 0.577 71 P HA 0.193 nan 4.420 nan 0.000 0.264 71 P C 0.532 177.564 177.300 -0.446 0.000 1.193 71 P CA 0.050 63.026 63.100 -0.205 0.000 0.763 71 P CB 0.174 31.788 31.700 -0.143 0.000 0.810 72 N N 2.855 121.203 118.700 -0.586 0.000 2.122 72 N HA -0.283 4.457 4.740 -0.001 0.000 0.199 72 N C 1.270 176.442 175.510 -0.562 0.000 1.007 72 N CA 2.579 55.137 53.050 -0.821 0.000 0.892 72 N CB -0.391 37.813 38.487 -0.471 0.000 1.050 72 N HN 0.374 nan 8.380 nan 0.000 0.468 73 S N -0.657 114.842 115.700 -0.336 0.000 2.447 73 S HA -0.017 4.452 4.470 -0.001 0.000 0.233 73 S C 1.919 176.472 174.600 -0.079 0.000 1.006 73 S CA 0.657 58.752 58.200 -0.174 0.000 0.957 73 S CB -0.329 62.784 63.200 -0.144 0.000 0.773 73 S HN 0.358 nan 8.310 nan 0.000 0.507 74 L N 0.492 121.650 121.223 -0.110 0.000 2.313 74 L HA 0.066 4.405 4.340 -0.001 0.000 0.214 74 L C 2.461 179.379 176.870 0.079 0.000 1.119 74 L CA 0.787 55.620 54.840 -0.012 0.000 0.809 74 L CB -0.741 41.312 42.059 -0.009 0.000 0.933 74 L HN 0.393 nan 8.230 nan 0.000 0.449 75 H N -0.694 118.375 119.070 -0.001 0.000 2.289 75 H HA -0.270 4.285 4.556 -0.001 0.000 0.296 75 H C 2.140 177.496 175.328 0.046 0.000 1.091 75 H CA 1.854 57.903 56.048 0.002 0.000 1.274 75 H CB -0.095 29.663 29.762 -0.006 0.000 1.364 75 H HN 0.241 nan 8.280 nan 0.000 0.490 76 F N 1.536 121.536 119.950 0.083 0.000 2.046 76 F HA -0.235 4.291 4.527 -0.001 0.000 0.297 76 F C 2.561 178.362 175.800 0.001 0.000 1.123 76 F CA 1.357 59.370 58.000 0.023 0.000 1.199 76 F CB -0.785 38.216 39.000 0.002 0.000 0.972 76 F HN 0.089 nan 8.300 nan 0.000 0.474 77 A N -0.282 122.438 122.820 -0.167 0.000 1.972 77 A HA -0.221 4.098 4.320 -0.001 0.000 0.219 77 A C 2.141 179.581 177.584 -0.241 0.000 1.169 77 A CA 1.896 53.747 52.037 -0.311 0.000 0.635 77 A CB -0.788 18.161 19.000 -0.086 0.000 0.810 77 A HN 0.670 nan 8.150 nan 0.000 0.446 78 Q N -0.932 118.805 119.800 -0.105 0.000 2.096 78 Q HA 0.062 4.401 4.340 -0.001 0.000 0.197 78 Q C 2.510 178.461 176.000 -0.081 0.000 0.964 78 Q CA 0.947 56.743 55.803 -0.011 0.000 0.838 78 Q CB -0.335 28.439 28.738 0.059 0.000 0.906 78 Q HN 0.651 nan 8.270 nan 0.000 0.444 79 A N 1.949 124.695 122.820 -0.124 0.000 1.859 79 A HA -0.287 4.033 4.320 -0.001 0.000 0.217 79 A C 2.022 179.426 177.584 -0.299 0.000 1.198 79 A CA 1.885 53.813 52.037 -0.183 0.000 0.629 79 A CB -0.610 18.313 19.000 -0.129 0.000 0.830 79 A HN 0.223 nan 8.150 nan 0.000 0.446 80 K N -0.591 119.568 120.400 -0.402 0.000 2.089 80 K HA -0.225 4.094 4.320 -0.001 0.000 0.210 80 K C 2.167 178.545 176.600 -0.371 0.000 1.048 80 K CA 1.576 57.604 56.287 -0.432 0.000 0.926 80 K CB -0.344 31.789 32.500 -0.612 0.000 0.714 80 K HN 0.440 nan 8.250 nan 0.000 0.448 81 A N 0.762 123.364 122.820 -0.364 0.000 1.873 81 A HA -0.062 4.258 4.320 -0.001 0.000 0.215 81 A C 2.317 179.449 177.584 -0.754 0.000 1.186 81 A CA 1.759 53.557 52.037 -0.397 0.000 0.616 81 A CB -0.815 18.079 19.000 -0.176 0.000 0.823 81 A HN 0.473 nan 8.150 nan 0.000 0.442 82 A N 0.006 122.213 122.820 -1.022 0.000 1.892 82 A HA -0.159 4.160 4.320 -0.001 0.000 0.218 82 A C 2.177 179.370 177.584 -0.652 0.000 1.188 82 A CA 1.811 53.119 52.037 -1.215 0.000 0.631 82 A CB -0.757 17.865 19.000 -0.630 0.000 0.822 82 A HN 0.500 nan 8.150 nan 0.000 0.447 83 L N -0.506 120.455 121.223 -0.437 0.000 2.109 83 L HA -0.109 4.231 4.340 -0.001 0.000 0.207 83 L C 2.621 179.308 176.870 -0.305 0.000 1.086 83 L CA 1.302 55.950 54.840 -0.320 0.000 0.760 83 L CB -0.441 41.466 42.059 -0.254 0.000 0.910 83 L HN 0.287 nan 8.230 nan 0.000 0.437 84 S N 0.139 115.650 115.700 -0.315 0.000 2.469 84 S HA -0.055 4.415 4.470 -0.001 0.000 0.238 84 S C 1.767 176.211 174.600 -0.260 0.000 0.998 84 S CA 1.021 59.069 58.200 -0.254 0.000 0.957 84 S CB -0.137 62.929 63.200 -0.222 0.000 0.764 84 S HN 0.485 nan 8.310 nan 0.000 0.514 85 A N 0.092 122.704 122.820 -0.347 0.000 2.348 85 A HA 0.590 4.910 4.320 -0.001 0.000 0.224 85 A C 1.442 178.848 177.584 -0.295 0.000 1.227 85 A CA 0.397 52.248 52.037 -0.309 0.000 0.885 85 A CB -0.350 18.434 19.000 -0.360 0.000 0.933 85 A HN 0.766 nan 8.150 nan 0.000 0.506 86 G N -0.185 108.435 108.800 -0.299 0.000 2.132 86 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.234 86 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.234 86 G C -0.132 174.563 174.900 -0.341 0.000 0.989 86 G CA 0.201 45.128 45.100 -0.289 0.000 0.676 86 G HN 0.337 nan 8.290 nan 0.000 0.522 87 K N 1.309 121.510 120.400 -0.331 0.000 2.172 87 K HA 0.441 4.760 4.320 -0.001 0.000 0.276 87 K C 0.575 177.019 176.600 -0.260 0.000 1.013 87 K CA -0.757 55.372 56.287 -0.262 0.000 0.913 87 K CB 0.584 33.020 32.500 -0.108 0.000 1.055 87 K HN 0.418 nan 8.250 nan 0.000 0.461 88 H N 0.507 119.560 119.070 -0.027 0.000 2.852 88 H HA 0.145 4.700 4.556 -0.001 0.000 0.362 88 H C 0.036 175.343 175.328 -0.034 0.000 1.122 88 H CA -0.042 55.980 56.048 -0.042 0.000 1.419 88 H CB 0.565 30.359 29.762 0.053 0.000 1.401 88 H HN 0.077 nan 8.280 nan 0.000 0.609 89 V N 3.800 123.726 119.914 0.020 0.000 2.735 89 V HA 0.367 4.486 4.120 -0.001 0.000 0.310 89 V C 0.190 176.252 176.094 -0.054 0.000 1.061 89 V CA -0.652 61.634 62.300 -0.023 0.000 0.913 89 V CB 2.331 34.100 31.823 -0.090 0.000 1.005 89 V HN 0.537 nan 8.190 nan 0.000 0.428 90 I N 4.621 125.166 120.570 -0.040 0.000 2.499 90 I HA 0.472 4.641 4.170 -0.001 0.000 0.288 90 I C -1.061 174.937 176.117 -0.199 0.000 1.048 90 I CA -0.446 60.806 61.300 -0.079 0.000 1.062 90 I CB 2.082 40.064 38.000 -0.030 0.000 1.238 90 I HN 0.292 nan 8.210 nan 0.000 0.426 91 L N 5.177 126.295 121.223 -0.175 0.000 2.325 91 L HA 0.411 4.751 4.340 -0.001 0.000 0.281 91 L C 0.090 176.790 176.870 -0.284 0.000 1.004 91 L CA -0.563 54.088 54.840 -0.315 0.000 0.823 91 L CB 1.951 43.907 42.059 -0.171 0.000 1.236 91 L HN 0.564 nan 8.230 nan 0.000 0.415 92 E N 4.155 124.095 120.200 -0.433 0.000 2.421 92 E HA 0.219 4.568 4.350 -0.001 0.000 0.253 92 E C 0.191 176.774 176.600 -0.028 0.000 1.277 92 E CA 0.204 56.510 56.400 -0.157 0.000 0.968 92 E CB 0.672 30.284 29.700 -0.147 0.000 1.040 92 E HN 0.427 nan 8.360 nan 0.000 0.512 93 K N -1.182 119.256 120.400 0.064 0.000 2.147 93 K HA -0.167 4.153 4.320 -0.001 0.000 0.295 93 K C -2.445 174.199 176.600 0.073 0.000 1.670 93 K CA 0.979 57.324 56.287 0.097 0.000 0.554 93 K CB -1.966 30.625 32.500 0.151 0.000 0.875 93 K HN 0.610 nan 8.250 nan 0.000 0.734 94 P HA 0.138 nan 4.420 nan 0.000 0.286 94 P C -0.362 177.032 177.300 0.157 0.000 1.321 94 P CA 0.720 63.917 63.100 0.163 0.000 0.790 94 P CB 1.348 33.128 31.700 0.132 0.000 0.897 95 A N 4.832 127.683 122.820 0.052 0.000 1.903 95 A HA -0.078 4.242 4.320 -0.001 0.000 0.219 95 A C 1.105 178.726 177.584 0.062 0.000 1.191 95 A CA 2.328 54.348 52.037 -0.030 0.000 0.638 95 A CB -0.983 17.930 19.000 -0.145 0.000 0.823 95 A HN 0.526 nan 8.150 nan 0.000 0.451 96 V N -5.136 114.677 119.914 -0.169 0.000 3.160 96 V HA 0.719 4.838 4.120 -0.001 0.000 0.310 96 V C 0.852 176.897 176.094 -0.081 0.000 1.181 96 V CA 0.094 62.343 62.300 -0.085 0.000 1.047 96 V CB 1.202 32.944 31.823 -0.135 0.000 1.068 96 V HN 0.216 nan 8.190 nan 0.000 0.441 97 S N 0.382 116.054 115.700 -0.047 0.000 2.446 97 S HA 0.160 4.629 4.470 -0.001 0.000 0.225 97 S C 0.499 175.113 174.600 0.024 0.000 1.016 97 S CA 1.151 59.366 58.200 0.025 0.000 0.943 97 S CB -0.355 62.843 63.200 -0.004 0.000 0.786 97 S HN 1.025 nan 8.310 nan 0.000 0.508 98 Q N -1.560 118.160 119.800 -0.133 0.000 2.575 98 Q HA 0.452 4.791 4.340 -0.001 0.000 0.290 98 Q C -2.816 173.043 176.000 -0.235 0.000 0.963 98 Q CA -1.843 53.786 55.803 -0.290 0.000 0.783 98 Q CB 0.828 29.245 28.738 -0.535 0.000 1.467 98 Q HN -0.166 nan 8.270 nan 0.000 0.402 99 P HA -0.231 nan 4.420 nan 0.000 0.214 99 P C 1.282 178.671 177.300 0.149 0.000 1.163 99 P CA 1.483 64.600 63.100 0.028 0.000 0.883 99 P CB 0.217 31.983 31.700 0.111 0.000 0.788 100 Q N 0.478 120.318 119.800 0.066 0.000 2.112 100 Q HA -0.239 4.101 4.340 -0.001 0.000 0.206 100 Q C 2.044 178.070 176.000 0.043 0.000 0.987 100 Q CA 1.879 57.755 55.803 0.122 0.000 0.858 100 Q CB -0.926 27.797 28.738 -0.025 0.000 0.905 100 Q HN 0.303 nan 8.270 nan 0.000 0.420 101 E N -0.859 119.244 120.200 -0.161 0.000 2.097 101 E HA -0.240 4.110 4.350 -0.001 0.000 0.196 101 E C 1.610 178.207 176.600 -0.005 0.000 1.000 101 E CA 1.155 57.369 56.400 -0.309 0.000 0.804 101 E CB -0.540 28.906 29.700 -0.424 0.000 0.740 101 E HN 0.581 nan 8.360 nan 0.000 0.454 102 W N 0.231 121.384 121.300 -0.245 0.000 2.338 102 W HA -0.251 4.409 4.660 -0.000 0.000 0.304 102 W C 1.401 177.725 176.519 -0.326 0.000 1.212 102 W CA 1.110 58.243 57.345 -0.353 0.000 1.264 102 W CB -0.153 28.942 29.460 -0.608 0.000 1.142 102 W HN 0.096 nan 8.180 nan 0.000 0.512 103 F N 0.948 120.907 119.950 0.014 0.000 2.293 103 F HA -0.128 4.398 4.527 -0.000 0.000 0.297 103 F C 2.143 177.891 175.800 -0.088 0.000 1.089 103 F CA 1.268 59.217 58.000 -0.084 0.000 1.377 103 F CB -1.029 37.964 39.000 -0.012 0.000 1.051 103 F HN -0.244 nan 8.300 nan 0.000 0.511 104 D N 0.466 120.940 120.400 0.123 0.000 2.097 104 D HA -0.130 4.510 4.640 -0.001 0.000 0.197 104 D C 2.512 178.847 176.300 0.059 0.000 0.984 104 D CA 1.065 55.139 54.000 0.123 0.000 0.826 104 D CB -0.562 40.385 40.800 0.246 0.000 0.973 104 D HN 0.202 nan 8.370 nan 0.000 0.460 105 L N 0.497 121.740 121.223 0.033 0.000 2.013 105 L HA -0.202 4.137 4.340 -0.001 0.000 0.212 105 L C 2.567 179.281 176.870 -0.259 0.000 1.073 105 L CA 0.916 55.679 54.840 -0.128 0.000 0.753 105 L CB -0.393 41.558 42.059 -0.179 0.000 0.890 105 L HN 0.043 nan 8.230 nan 0.000 0.432 106 I N -0.984 119.362 120.570 -0.373 0.000 2.127 106 I HA -0.321 3.849 4.170 -0.001 0.000 0.241 106 I C 2.816 178.848 176.117 -0.140 0.000 1.075 106 I CA 1.152 62.261 61.300 -0.319 0.000 1.334 106 I CB -0.357 37.428 38.000 -0.359 0.000 1.040 106 I HN 0.357 nan 8.210 nan 0.000 0.405 107 Q N 0.345 120.103 119.800 -0.071 0.000 2.029 107 Q HA -0.226 4.113 4.340 -0.001 0.000 0.209 107 Q C 2.315 178.273 176.000 -0.071 0.000 0.999 107 Q CA 2.541 58.319 55.803 -0.043 0.000 0.857 107 Q CB -1.058 27.674 28.738 -0.010 0.000 0.926 107 Q HN 0.508 nan 8.270 nan 0.000 0.415 108 T N 1.424 115.928 114.554 -0.083 0.000 2.737 108 T HA -0.182 4.167 4.350 -0.001 0.000 0.269 108 T C 1.833 176.452 174.700 -0.136 0.000 1.040 108 T CA 1.676 63.710 62.100 -0.110 0.000 1.142 108 T CB -0.329 68.461 68.868 -0.129 0.000 0.861 108 T HN 0.453 nan 8.240 nan 0.000 0.456 109 A N 1.340 124.072 122.820 -0.147 0.000 1.855 109 A HA -0.095 4.225 4.320 -0.001 0.000 0.215 109 A C 2.230 179.734 177.584 -0.134 0.000 1.191 109 A CA 1.691 53.637 52.037 -0.152 0.000 0.613 109 A CB -0.693 18.221 19.000 -0.145 0.000 0.829 109 A HN 0.526 nan 8.150 nan 0.000 0.442 110 E N -0.415 119.727 120.200 -0.097 0.000 2.033 110 E HA -0.259 4.091 4.350 -0.001 0.000 0.199 110 E C 2.144 178.689 176.600 -0.091 0.000 1.011 110 E CA 1.722 58.075 56.400 -0.079 0.000 0.815 110 E CB -0.151 29.523 29.700 -0.043 0.000 0.755 110 E HN 0.569 nan 8.360 nan 0.000 0.451 111 K N 0.394 120.743 120.400 -0.085 0.000 2.113 111 K HA -0.183 4.136 4.320 -0.001 0.000 0.208 111 K C 1.226 177.765 176.600 -0.101 0.000 1.047 111 K CA 1.372 57.609 56.287 -0.083 0.000 0.928 111 K CB -0.017 32.437 32.500 -0.077 0.000 0.716 111 K HN 0.092 nan 8.250 nan 0.000 0.446 112 N N 1.091 119.715 118.700 -0.126 0.000 2.270 112 N HA -0.012 4.727 4.740 -0.001 0.000 0.198 112 N C -0.692 174.720 175.510 -0.164 0.000 1.117 112 N CA 0.164 53.126 53.050 -0.146 0.000 0.845 112 N CB 0.142 38.527 38.487 -0.171 0.000 0.980 112 N HN 0.206 nan 8.380 nan 0.000 0.486 113 N N -0.110 118.493 118.700 -0.162 0.000 2.725 113 N HA -0.165 4.575 4.740 -0.001 0.000 0.251 113 N C -1.244 174.124 175.510 -0.237 0.000 1.031 113 N CA 0.562 53.497 53.050 -0.191 0.000 0.720 113 N CB -1.295 37.101 38.487 -0.151 0.000 0.930 113 N HN 0.283 nan 8.380 nan 0.000 0.543 114 C N -0.689 118.457 119.300 -0.256 0.000 3.044 114 C HA 0.667 5.126 4.460 -0.001 0.000 0.315 114 C C 0.254 175.056 174.990 -0.312 0.000 1.320 114 C CA -1.184 57.734 59.018 -0.166 0.000 1.582 114 C CB 0.851 28.500 27.740 -0.152 0.000 2.039 114 C HN 0.240 nan 8.230 nan 0.000 0.466 115 F N 1.537 121.485 119.950 -0.004 0.000 2.371 115 F HA 0.634 5.161 4.527 -0.001 0.000 0.329 115 F C 0.212 175.717 175.800 -0.491 0.000 1.107 115 F CA -0.531 57.149 58.000 -0.534 0.000 1.137 115 F CB 0.604 38.906 39.000 -1.164 0.000 1.214 115 F HN 0.258 nan 8.300 nan 0.000 0.536 116 I N 2.990 123.413 120.570 -0.245 0.000 2.500 116 I HA 0.498 4.667 4.170 -0.001 0.000 0.286 116 I C -1.829 174.284 176.117 -0.007 0.000 1.063 116 I CA -1.119 60.060 61.300 -0.202 0.000 1.062 116 I CB 0.369 38.236 38.000 -0.221 0.000 1.223 116 I HN 0.258 nan 8.210 nan 0.000 0.435 117 F N 5.127 125.198 119.950 0.202 0.000 2.508 117 F HA 0.546 5.073 4.527 -0.001 0.000 0.325 117 F C 0.370 176.250 175.800 0.133 0.000 1.090 117 F CA -0.930 57.171 58.000 0.169 0.000 0.945 117 F CB 1.513 40.223 39.000 -0.483 0.000 1.156 117 F HN 0.410 nan 8.300 nan 0.000 0.463 118 E N 1.220 121.677 120.200 0.427 0.000 2.227 118 E HA 0.581 4.931 4.350 -0.001 0.000 0.282 118 E C -0.509 176.181 176.600 0.149 0.000 1.015 118 E CA -0.622 55.879 56.400 0.169 0.000 0.823 118 E CB 1.222 30.923 29.700 0.002 0.000 1.081 118 E HN 0.746 nan 8.360 nan 0.000 0.396 119 A N 4.225 127.115 122.820 0.116 0.000 3.051 119 A HA 0.327 4.646 4.320 -0.001 0.000 0.257 119 A C 0.361 178.031 177.584 0.144 0.000 1.785 119 A CA 0.140 52.344 52.037 0.278 0.000 1.420 119 A CB -0.549 18.630 19.000 0.298 0.000 1.063 119 A HN 0.544 nan 8.150 nan 0.000 0.630 120 A N 1.744 124.555 122.820 -0.015 0.000 2.805 120 A HA 0.355 4.674 4.320 -0.001 0.000 0.301 120 A C 1.548 179.090 177.584 -0.069 0.000 1.557 120 A CA -0.265 51.556 52.037 -0.360 0.000 1.254 120 A CB -0.360 17.887 19.000 -1.256 0.000 1.114 120 A HN 0.870 nan 8.150 nan 0.000 0.553 121 R N 2.391 122.940 120.500 0.081 0.000 2.096 121 R HA -0.199 4.140 4.340 -0.001 0.000 0.235 121 R C 1.323 177.697 176.300 0.123 0.000 1.127 121 R CA 1.758 57.940 56.100 0.137 0.000 0.968 121 R CB -0.391 30.020 30.300 0.185 0.000 0.861 121 R HN 0.677 nan 8.270 nan 0.000 0.440 122 N N 0.733 119.515 118.700 0.138 0.000 2.300 122 N HA -0.228 4.512 4.740 -0.001 0.000 0.179 122 N C 1.719 177.262 175.510 0.056 0.000 1.016 122 N CA 1.010 54.171 53.050 0.185 0.000 0.876 122 N CB -0.844 37.817 38.487 0.291 0.000 0.979 122 N HN 0.397 nan 8.380 nan 0.000 0.432 123 Y N 1.479 121.563 120.300 -0.360 0.000 2.193 123 Y HA -0.205 4.345 4.550 -0.001 0.000 0.285 123 Y C 1.625 177.190 175.900 -0.558 0.000 1.166 123 Y CA 1.937 59.672 58.100 -0.608 0.000 1.181 123 Y CB -0.291 37.685 38.460 -0.807 0.000 0.976 123 Y HN 0.255 nan 8.280 nan 0.000 0.520 124 H N 0.135 119.094 119.070 -0.187 0.000 2.526 124 H HA 0.146 4.702 4.556 -0.001 0.000 0.274 124 H C -0.059 175.197 175.328 -0.120 0.000 0.999 124 H CA 0.043 55.940 56.048 -0.251 0.000 1.157 124 H CB -0.093 29.450 29.762 -0.365 0.000 1.407 124 H HN 0.458 nan 8.280 nan 0.000 0.568 125 E N 1.686 121.929 120.200 0.073 0.000 2.414 125 E HA -0.044 4.305 4.350 -0.001 0.000 0.263 125 E C 1.264 177.900 176.600 0.059 0.000 1.000 125 E CA -0.229 56.229 56.400 0.097 0.000 0.914 125 E CB 1.307 31.099 29.700 0.153 0.000 0.948 125 E HN 0.042 nan 8.360 nan 0.000 0.444 126 K N 2.769 123.174 120.400 0.008 0.000 2.063 126 K HA -0.228 4.091 4.320 -0.001 0.000 0.208 126 K C 1.866 178.445 176.600 -0.034 0.000 1.048 126 K CA 1.445 57.724 56.287 -0.013 0.000 0.928 126 K CB -0.373 32.110 32.500 -0.028 0.000 0.713 126 K HN 0.628 nan 8.250 nan 0.000 0.442 127 A N 0.731 123.500 122.820 -0.085 0.000 1.915 127 A HA -0.224 4.095 4.320 -0.001 0.000 0.220 127 A C 2.117 179.547 177.584 -0.257 0.000 1.198 127 A CA 1.819 53.738 52.037 -0.197 0.000 0.647 127 A CB -0.898 17.925 19.000 -0.296 0.000 0.825 127 A HN 0.276 nan 8.150 nan 0.000 0.456 128 F N 0.555 120.441 119.950 -0.108 0.000 2.046 128 F HA -0.189 4.338 4.527 -0.001 0.000 0.297 128 F C 2.862 178.610 175.800 -0.087 0.000 1.123 128 F CA 2.120 60.050 58.000 -0.117 0.000 1.199 128 F CB -1.227 37.673 39.000 -0.166 0.000 0.972 128 F HN 0.185 nan 8.300 nan 0.000 0.474 129 T N -0.949 113.659 114.554 0.090 0.000 2.721 129 T HA -0.249 4.100 4.350 -0.001 0.000 0.268 129 T C 1.885 176.603 174.700 0.030 0.000 1.038 129 T CA 2.089 64.217 62.100 0.047 0.000 1.145 129 T CB -0.848 68.037 68.868 0.029 0.000 0.858 129 T HN 0.302 nan 8.240 nan 0.000 0.459 130 T N 1.809 116.358 114.554 -0.008 0.000 2.737 130 T HA 0.060 4.409 4.350 -0.001 0.000 0.265 130 T C 2.024 176.729 174.700 0.009 0.000 1.038 130 T CA 0.939 63.030 62.100 -0.015 0.000 1.144 130 T CB -0.402 68.427 68.868 -0.064 0.000 0.866 130 T HN 0.333 nan 8.240 nan 0.000 0.434 131 I N 0.913 121.460 120.570 -0.039 0.000 2.226 131 I HA -0.140 4.029 4.170 -0.001 0.000 0.245 131 I C 2.554 178.732 176.117 0.102 0.000 1.100 131 I CA 1.214 62.513 61.300 -0.002 0.000 1.374 131 I CB -0.255 37.674 38.000 -0.119 0.000 1.057 131 I HN 0.134 nan 8.210 nan 0.000 0.413 132 K N 0.931 121.383 120.400 0.086 0.000 2.103 132 K HA -0.211 4.108 4.320 -0.001 0.000 0.207 132 K C 1.922 178.578 176.600 0.093 0.000 1.048 132 K CA 1.634 57.981 56.287 0.101 0.000 0.930 132 K CB -0.012 32.544 32.500 0.092 0.000 0.716 132 K HN 0.196 nan 8.250 nan 0.000 0.444 133 N N 0.040 118.792 118.700 0.086 0.000 2.120 133 N HA -0.156 4.584 4.740 -0.001 0.000 0.188 133 N C 1.412 176.957 175.510 0.060 0.000 1.024 133 N CA 1.103 54.192 53.050 0.066 0.000 0.852 133 N CB -0.358 38.168 38.487 0.064 0.000 1.003 133 N HN 0.201 nan 8.380 nan 0.000 0.424 134 F N 0.914 120.835 119.950 -0.049 0.000 2.269 134 F HA 0.026 4.553 4.527 0.000 0.000 0.301 134 F C 1.490 177.229 175.800 -0.103 0.000 1.082 134 F CA 0.972 58.918 58.000 -0.090 0.000 1.360 134 F CB 0.068 39.005 39.000 -0.105 0.000 1.041 134 F HN -0.030 nan 8.300 nan 0.000 0.512 135 L N -0.720 120.503 121.223 -0.001 0.000 2.585 135 L HA 0.224 4.563 4.340 -0.001 0.000 0.226 135 L C 2.480 179.321 176.870 -0.049 0.000 1.113 135 L CA 0.481 55.295 54.840 -0.043 0.000 0.876 135 L CB -0.866 41.264 42.059 0.118 0.000 1.072 135 L HN 0.114 nan 8.230 nan 0.000 0.468 136 A N 1.499 124.295 122.820 -0.040 0.000 1.917 136 A HA -0.254 4.065 4.320 -0.001 0.000 0.219 136 A C 1.685 179.227 177.584 -0.069 0.000 1.182 136 A CA 2.317 54.338 52.037 -0.027 0.000 0.633 136 A CB -0.503 18.487 19.000 -0.017 0.000 0.819 136 A HN 0.581 nan 8.150 nan 0.000 0.448 137 D N -1.285 119.027 120.400 -0.147 0.000 2.340 137 D HA 0.132 4.771 4.640 -0.001 0.000 0.217 137 D C 0.278 176.470 176.300 -0.180 0.000 1.081 137 D CA -0.025 53.885 54.000 -0.150 0.000 0.842 137 D CB 0.114 40.819 40.800 -0.159 0.000 0.934 137 D HN 0.093 nan 8.370 nan 0.000 0.511 138 K N 0.355 120.635 120.400 -0.200 0.000 2.109 138 K HA 0.314 4.633 4.320 -0.001 0.000 0.243 138 K C -0.107 176.452 176.600 -0.070 0.000 1.006 138 K CA -0.574 55.616 56.287 -0.162 0.000 0.917 138 K CB 0.976 33.358 32.500 -0.197 0.000 1.081 138 K HN 0.068 nan 8.250 nan 0.000 0.468 139 Q N 1.415 121.193 119.800 -0.036 0.000 2.400 139 Q HA 0.237 4.576 4.340 -0.001 0.000 0.255 139 Q C -1.032 174.946 176.000 -0.036 0.000 1.008 139 Q CA -0.534 55.261 55.803 -0.013 0.000 0.841 139 Q CB 1.149 29.897 28.738 0.017 0.000 1.220 139 Q HN 0.237 nan 8.270 nan 0.000 0.474 140 V N 6.358 126.199 119.914 -0.122 0.000 2.521 140 V HA -0.014 4.105 4.120 -0.001 0.000 0.286 140 V C 1.096 176.965 176.094 -0.376 0.000 1.034 140 V CA 0.513 62.628 62.300 -0.307 0.000 1.045 140 V CB 0.857 32.316 31.823 -0.607 0.000 0.974 140 V HN 0.850 nan 8.190 nan 0.000 0.480 141 L N 4.395 125.503 121.223 -0.192 0.000 2.554 141 L HA 0.514 4.853 4.340 -0.001 0.000 0.225 141 L C 0.993 177.860 176.870 -0.004 0.000 1.104 141 L CA 0.652 55.463 54.840 -0.049 0.000 0.866 141 L CB 0.078 42.182 42.059 0.075 0.000 1.047 141 L HN 0.845 nan 8.230 nan 0.000 0.468 142 G N -0.558 108.172 108.800 -0.116 0.000 2.328 142 G HA2 0.622 4.581 3.960 -0.001 0.000 0.295 142 G HA3 0.622 4.581 3.960 -0.001 0.000 0.295 142 G C -2.190 172.695 174.900 -0.025 0.000 1.413 142 G CA 0.064 45.239 45.100 0.125 0.000 0.817 142 G HN 0.063 nan 8.290 nan 0.000 0.546 143 A N -0.261 122.552 122.820 -0.013 0.000 2.608 143 A HA 0.794 5.114 4.320 -0.001 0.000 0.292 143 A C -2.176 175.344 177.584 -0.107 0.000 1.066 143 A CA -0.394 51.489 52.037 -0.257 0.000 0.676 143 A CB 2.275 21.008 19.000 -0.445 0.000 1.277 143 A HN 0.812 nan 8.150 nan 0.000 0.413 144 D N 0.717 121.099 120.400 -0.031 0.000 2.788 144 D HA 0.627 5.267 4.640 -0.001 0.000 0.247 144 D C -1.936 174.652 176.300 0.481 0.000 1.236 144 D CA 0.073 54.207 54.000 0.223 0.000 0.898 144 D CB 1.109 42.115 40.800 0.345 0.000 1.401 144 D HN 0.178 nan 8.370 nan 0.000 0.549 145 F N 3.309 123.320 119.950 0.101 0.000 2.539 145 F HA 0.393 4.920 4.527 -0.000 0.000 0.318 145 F C 0.422 176.254 175.800 0.053 0.000 1.135 145 F CA -1.133 56.919 58.000 0.086 0.000 0.915 145 F CB 1.766 40.835 39.000 0.116 0.000 1.176 145 F HN 0.311 nan 8.300 nan 0.000 0.440 146 N N 2.150 120.994 118.700 0.241 0.000 2.416 146 N HA 0.445 5.184 4.740 -0.001 0.000 0.276 146 N C -2.431 173.237 175.510 0.263 0.000 1.261 146 N CA -0.430 52.743 53.050 0.205 0.000 0.790 146 N CB 3.120 41.715 38.487 0.181 0.000 1.554 146 N HN 0.444 nan 8.380 nan 0.000 0.481 147 Y N 0.287 120.640 120.300 0.088 0.000 2.274 147 Y HA 0.581 5.130 4.550 -0.002 0.000 0.323 147 Y C -1.927 174.022 175.900 0.082 0.000 1.171 147 Y CA -1.047 57.093 58.100 0.066 0.000 1.163 147 Y CB 0.923 39.426 38.460 0.071 0.000 1.183 147 Y HN 0.892 nan 8.280 nan 0.000 0.424 148 A N 6.365 129.229 122.820 0.073 0.000 2.530 148 A HA 0.792 5.112 4.320 -0.001 0.000 0.279 148 A C -1.587 175.988 177.584 -0.016 0.000 1.109 148 A CA -0.784 51.248 52.037 -0.008 0.000 0.763 148 A CB 0.842 19.892 19.000 0.083 0.000 1.257 148 A HN 0.294 nan 8.150 nan 0.000 0.424 149 K N 1.780 122.112 120.400 -0.113 0.000 2.443 149 K HA 0.243 4.562 4.320 -0.001 0.000 0.252 149 K C -1.241 175.375 176.600 0.026 0.000 0.933 149 K CA -0.647 55.629 56.287 -0.019 0.000 0.792 149 K CB 1.884 34.356 32.500 -0.047 0.000 1.185 149 K HN 0.660 nan 8.250 nan 0.000 0.425 150 Y N 1.922 122.206 120.300 -0.027 0.000 2.815 150 Y HA -0.110 4.438 4.550 -0.002 0.000 0.346 150 Y C 1.082 176.970 175.900 -0.020 0.000 1.267 150 Y CA 1.072 59.163 58.100 -0.015 0.000 1.604 150 Y CB 0.219 38.678 38.460 -0.002 0.000 1.218 150 Y HN 0.632 nan 8.280 nan 0.000 0.527 151 S N 3.336 118.814 115.700 -0.369 0.000 2.562 151 S HA 0.550 5.020 4.470 -0.001 0.000 0.256 151 S C 0.168 174.586 174.600 -0.303 0.000 1.248 151 S CA -0.112 57.928 58.200 -0.266 0.000 0.988 151 S CB -0.026 63.039 63.200 -0.224 0.000 1.035 151 S HN 0.886 nan 8.310 nan 0.000 0.548 152 S N 0.112 115.708 115.700 -0.173 0.000 2.423 152 S HA 0.665 5.135 4.470 -0.001 0.000 0.317 152 S C -0.119 174.398 174.600 -0.139 0.000 1.065 152 S CA 0.318 58.443 58.200 -0.125 0.000 1.111 152 S CB -0.463 62.712 63.200 -0.041 0.000 0.968 152 S HN 1.173 nan 8.310 nan 0.000 0.474 173 G N -2.045 106.811 108.800 0.094 0.000 2.699 173 G HA2 0.401 4.361 3.960 -0.001 0.000 0.686 173 G HA3 0.401 4.361 3.960 -0.001 0.000 0.686 173 G C 0.970 175.929 174.900 0.100 0.000 1.301 173 G CA 0.772 45.944 45.100 0.121 0.000 0.816 173 G HN 2.164 nan 8.290 nan 0.000 0.595 174 A N 0.392 123.276 122.820 0.107 0.000 1.930 174 A HA 0.407 4.726 4.320 -0.001 0.000 0.217 174 A C 1.831 179.467 177.584 0.087 0.000 1.175 174 A CA 2.207 54.299 52.037 0.092 0.000 0.627 174 A CB -0.255 18.811 19.000 0.111 0.000 0.815 174 A HN 1.986 nan 8.150 nan 0.000 0.443 178 L N 0.025 121.337 121.223 0.148 0.000 2.624 178 L HA 0.453 4.793 4.340 -0.001 0.000 0.222 178 L C 2.279 179.343 176.870 0.325 0.000 1.046 178 L CA 0.795 55.776 54.840 0.235 0.000 0.872 178 L CB 0.134 42.135 42.059 -0.097 0.000 1.190 178 L HN 0.147 nan 8.230 nan 0.000 0.487 179 G N 0.553 109.450 108.800 0.161 0.000 2.470 179 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.220 179 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.220 179 G C 1.496 176.458 174.900 0.103 0.000 1.121 179 G CA 0.412 45.586 45.100 0.124 0.000 0.766 179 G HN 0.297 nan 8.290 nan 0.000 0.553 180 I N -0.915 119.693 120.570 0.063 0.000 2.454 180 I HA -0.131 4.038 4.170 -0.001 0.000 0.254 180 I C 2.248 178.371 176.117 0.009 0.000 1.156 180 I CA 0.917 62.193 61.300 -0.039 0.000 1.433 180 I CB 0.063 37.996 38.000 -0.111 0.000 1.082 180 I HN 0.249 nan 8.210 nan 0.000 0.432 181 Y N 1.121 121.534 120.300 0.188 0.000 2.109 181 Y HA -0.086 4.465 4.550 0.001 0.000 0.285 181 Y C -0.346 175.633 175.900 0.132 0.000 1.131 181 Y CA 1.390 59.594 58.100 0.174 0.000 1.121 181 Y CB -2.204 36.370 38.460 0.190 0.000 0.987 181 Y HN 0.198 nan 8.280 nan 0.000 0.495 182 P HA -0.215 nan 4.420 nan 0.000 0.216 182 P C 1.637 179.111 177.300 0.291 0.000 1.157 182 P CA 1.760 65.020 63.100 0.267 0.000 0.880 182 P CB -0.155 31.728 31.700 0.305 0.000 0.791 183 L N -2.746 118.583 121.223 0.177 0.000 2.012 183 L HA -0.230 4.110 4.340 -0.001 0.000 0.210 183 L C 2.663 179.557 176.870 0.041 0.000 1.073 183 L CA 1.709 56.597 54.840 0.080 0.000 0.748 183 L CB -1.265 40.745 42.059 -0.082 0.000 0.891 183 L HN -0.078 nan 8.230 nan 0.000 0.431 184 Y N -0.202 120.063 120.300 -0.059 0.000 2.333 184 Y HA -0.247 4.303 4.550 -0.001 0.000 0.290 184 Y C 2.417 178.252 175.900 -0.110 0.000 1.144 184 Y CA 1.027 59.060 58.100 -0.112 0.000 1.228 184 Y CB -0.416 37.930 38.460 -0.190 0.000 0.985 184 Y HN 0.158 nan 8.280 nan 0.000 0.542 185 A N -0.687 122.187 122.820 0.091 0.000 1.874 185 A HA 0.044 4.364 4.320 -0.001 0.000 0.214 185 A C 2.435 180.086 177.584 0.112 0.000 1.189 185 A CA 1.207 53.209 52.037 -0.059 0.000 0.615 185 A CB -1.168 17.831 19.000 -0.001 0.000 0.830 185 A HN 0.346 nan 8.150 nan 0.000 0.443 186 A N -0.338 122.709 122.820 0.378 0.000 1.908 186 A HA -0.072 4.248 4.320 -0.001 0.000 0.218 186 A C 2.190 179.914 177.584 0.233 0.000 1.181 186 A CA 1.987 54.256 52.037 0.387 0.000 0.627 186 A CB -0.973 18.336 19.000 0.515 0.000 0.818 186 A HN 0.412 nan 8.150 nan 0.000 0.445 187 V N -0.133 119.899 119.914 0.196 0.000 2.515 187 V HA -0.198 3.921 4.120 -0.001 0.000 0.250 187 V C 2.609 178.806 176.094 0.172 0.000 1.058 187 V CA 2.239 64.653 62.300 0.190 0.000 1.064 187 V CB -0.829 31.022 31.823 0.047 0.000 0.675 187 V HN 0.668 nan 8.190 nan 0.000 0.461 188 R N 0.752 121.296 120.500 0.074 0.000 2.064 188 R HA -0.037 4.302 4.340 -0.001 0.000 0.228 188 R C 1.077 177.356 176.300 -0.036 0.000 1.144 188 R CA 1.394 57.481 56.100 -0.022 0.000 0.932 188 R CB -0.880 29.169 30.300 -0.418 0.000 0.833 188 R HN 0.433 nan 8.270 nan 0.000 0.429 189 L N 0.113 121.249 121.223 -0.144 0.000 2.444 189 L HA 0.025 4.365 4.340 -0.001 0.000 0.251 189 L C 0.800 177.641 176.870 -0.048 0.000 1.247 189 L CA 0.123 54.829 54.840 -0.222 0.000 0.825 189 L CB -0.194 41.423 42.059 -0.736 0.000 1.129 189 L HN 0.324 nan 8.230 nan 0.000 0.527 190 F N -1.647 118.385 119.950 0.137 0.000 2.619 190 F HA -0.294 4.233 4.527 -0.001 0.000 0.604 190 F C 1.298 177.260 175.800 0.268 0.000 0.498 190 F CA 1.248 59.312 58.000 0.106 0.000 0.749 190 F CB -2.553 36.366 39.000 -0.134 0.000 1.621 190 F HN 0.918 nan 8.300 nan 0.000 0.256 191 G N 0.113 109.182 108.800 0.449 0.000 2.645 191 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.239 191 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.239 191 G C -0.207 174.953 174.900 0.433 0.000 1.331 191 G CA 0.092 45.438 45.100 0.411 0.000 0.890 191 G HN 0.638 nan 8.290 nan 0.000 0.572 192 K N 0.584 121.162 120.400 0.297 0.000 2.350 192 K HA 0.556 4.876 4.320 -0.001 0.000 0.279 192 K C 0.908 177.485 176.600 -0.038 0.000 1.027 192 K CA 0.217 56.581 56.287 0.128 0.000 0.969 192 K CB 0.524 33.065 32.500 0.069 0.000 0.954 192 K HN 1.055 nan 8.250 nan 0.000 0.474 193 A N 3.232 125.857 122.820 -0.326 0.000 2.287 193 A HA 0.140 4.460 4.320 -0.001 0.000 0.273 193 A C 0.603 177.960 177.584 -0.379 0.000 1.091 193 A CA -0.454 51.062 52.037 -0.869 0.000 0.817 193 A CB 0.366 18.840 19.000 -0.878 0.000 1.069 193 A HN 0.899 nan 8.150 nan 0.000 0.492 194 N N -0.281 118.225 118.700 -0.323 0.000 2.376 194 N HA 0.021 4.760 4.740 -0.001 0.000 0.177 194 N C -0.478 174.999 175.510 -0.056 0.000 1.024 194 N CA 1.030 54.005 53.050 -0.125 0.000 0.893 194 N CB 0.104 38.542 38.487 -0.081 0.000 0.980 194 N HN 0.768 nan 8.380 nan 0.000 0.439 195 D N -1.502 118.887 120.400 -0.018 0.000 2.694 195 D HA 0.604 5.244 4.640 -0.001 0.000 0.260 195 D C -1.792 174.603 176.300 0.158 0.000 1.250 195 D CA -0.455 53.597 54.000 0.086 0.000 0.763 195 D CB 1.607 42.479 40.800 0.121 0.000 1.311 195 D HN 0.050 nan 8.370 nan 0.000 0.420 196 A N 0.473 123.393 122.820 0.166 0.000 2.606 196 A HA 0.747 5.066 4.320 -0.001 0.000 0.293 196 A C -1.045 176.633 177.584 0.157 0.000 1.082 196 A CA -0.466 51.620 52.037 0.082 0.000 0.685 196 A CB 2.035 21.020 19.000 -0.026 0.000 1.284 196 A HN 0.359 nan 8.150 nan 0.000 0.408 197 T N -0.540 114.098 114.554 0.139 0.000 2.887 197 T HA 0.718 5.068 4.350 -0.001 0.000 0.292 197 T C -2.175 172.651 174.700 0.210 0.000 1.087 197 T CA -0.190 62.024 62.100 0.190 0.000 1.009 197 T CB 1.306 70.379 68.868 0.342 0.000 1.203 197 T HN 1.117 nan 8.240 nan 0.000 0.518 198 Y N 1.851 122.108 120.300 -0.072 0.000 2.442 198 Y HA 0.475 5.024 4.550 -0.002 0.000 0.330 198 Y C -1.298 174.434 175.900 -0.280 0.000 1.100 198 Y CA -0.816 57.248 58.100 -0.060 0.000 1.034 198 Y CB 1.333 39.757 38.460 -0.060 0.000 1.285 198 Y HN 0.725 nan 8.280 nan 0.000 0.440 199 H N 4.159 122.955 119.070 -0.456 0.000 2.744 199 H HA 0.830 5.385 4.556 -0.001 0.000 0.339 199 H C -1.073 173.943 175.328 -0.520 0.000 1.004 199 H CA -0.719 55.127 56.048 -0.336 0.000 1.257 199 H CB 1.849 31.524 29.762 -0.145 0.000 1.552 199 H HN 0.781 nan 8.280 nan 0.000 0.522 200 A N 2.840 125.481 122.820 -0.299 0.000 2.384 200 A HA 0.424 4.743 4.320 -0.001 0.000 0.312 200 A C -0.456 177.087 177.584 -0.067 0.000 1.113 200 A CA -0.896 50.996 52.037 -0.243 0.000 0.779 200 A CB 1.706 20.624 19.000 -0.137 0.000 1.307 200 A HN 0.529 nan 8.150 nan 0.000 0.436 201 Q N 1.029 120.816 119.800 -0.021 0.000 2.267 201 Q HA 0.404 4.743 4.340 -0.001 0.000 0.255 201 Q C -0.747 175.269 176.000 0.026 0.000 0.923 201 Q CA 0.244 56.053 55.803 0.010 0.000 0.925 201 Q CB 1.435 30.186 28.738 0.023 0.000 1.195 201 Q HN 0.732 nan 8.270 nan 0.000 0.417 202 Q N 1.394 121.210 119.800 0.026 0.000 2.413 202 Q HA 0.538 4.878 4.340 -0.001 0.000 0.276 202 Q C -0.328 175.691 176.000 0.033 0.000 1.099 202 Q CA -0.705 55.119 55.803 0.034 0.000 0.814 202 Q CB 2.119 30.874 28.738 0.027 0.000 1.379 202 Q HN 0.466 nan 8.270 nan 0.000 0.436 203 L N 0.527 121.773 121.223 0.038 0.000 2.505 203 L HA 0.105 4.444 4.340 -0.001 0.000 0.226 203 L C 0.843 177.731 176.870 0.029 0.000 1.211 203 L CA -0.378 54.481 54.840 0.033 0.000 0.828 203 L CB 0.288 42.368 42.059 0.035 0.000 1.331 203 L HN 0.674 nan 8.230 nan 0.000 0.513 204 D N 0.139 120.555 120.400 0.026 0.000 2.117 204 D HA -0.163 4.476 4.640 -0.001 0.000 0.197 204 D C 1.622 177.938 176.300 0.027 0.000 0.987 204 D CA 1.405 55.419 54.000 0.024 0.000 0.829 204 D CB -0.365 40.448 40.800 0.021 0.000 0.961 204 D HN 0.587 nan 8.370 nan 0.000 0.460 205 N N 0.268 118.989 118.700 0.034 0.000 2.635 205 N HA -0.156 4.583 4.740 -0.001 0.000 0.191 205 N C 0.654 176.193 175.510 0.048 0.000 1.155 205 N CA 1.432 54.508 53.050 0.043 0.000 0.927 205 N CB -0.142 38.376 38.487 0.051 0.000 0.976 205 N HN 0.129 nan 8.380 nan 0.000 0.448 206 S N -3.010 112.713 115.700 0.039 0.000 2.596 206 S HA -0.177 4.293 4.470 -0.001 0.000 0.260 206 S C 0.073 174.703 174.600 0.051 0.000 1.282 206 S CA 0.307 58.526 58.200 0.032 0.000 1.357 206 S CB -2.333 60.873 63.200 0.010 0.000 1.674 206 S HN 0.254 nan 8.310 nan 0.000 0.641 207 I N 4.411 125.029 120.570 0.080 0.000 2.754 207 I HA 0.295 4.465 4.170 -0.001 0.000 0.285 207 I C 0.632 176.806 176.117 0.094 0.000 1.166 207 I CA 0.111 61.477 61.300 0.111 0.000 1.417 207 I CB 0.144 38.219 38.000 0.124 0.000 1.382 207 I HN 0.559 nan 8.210 nan 0.000 0.588 208 D N 6.179 126.651 120.400 0.120 0.000 2.233 208 D HA 0.207 4.846 4.640 -0.001 0.000 0.240 208 D C 0.657 177.020 176.300 0.104 0.000 1.074 208 D CA -0.537 53.536 54.000 0.122 0.000 0.838 208 D CB 1.966 42.888 40.800 0.204 0.000 1.124 208 D HN 0.354 nan 8.370 nan 0.000 0.475 209 L N 1.780 123.050 121.223 0.077 0.000 2.209 209 L HA -0.024 4.316 4.340 -0.001 0.000 0.207 209 L C 0.297 177.212 176.870 0.076 0.000 1.094 209 L CA 0.772 55.648 54.840 0.061 0.000 0.790 209 L CB -0.428 41.661 42.059 0.050 0.000 0.932 209 L HN 0.574 nan 8.230 nan 0.000 0.447 210 N N -1.778 116.976 118.700 0.091 0.000 2.961 210 N HA 0.613 5.352 4.740 -0.001 0.000 0.245 210 N C -0.769 174.798 175.510 0.094 0.000 1.404 210 N CA -0.292 52.823 53.050 0.109 0.000 0.880 210 N CB 1.324 39.864 38.487 0.088 0.000 1.461 210 N HN -0.067 nan 8.380 nan 0.000 0.510 211 G N -0.803 108.070 108.800 0.120 0.000 2.623 211 G HA2 0.474 4.434 3.960 -0.001 0.000 0.290 211 G HA3 0.474 4.434 3.960 -0.001 0.000 0.290 211 G C -2.243 172.680 174.900 0.039 0.000 1.437 211 G CA -0.716 44.313 45.100 -0.118 0.000 0.798 211 G HN 0.589 nan 8.290 nan 0.000 0.488 212 D N -0.073 120.297 120.400 -0.051 0.000 2.492 212 D HA 0.559 5.198 4.640 -0.001 0.000 0.248 212 D C 0.135 176.575 176.300 0.232 0.000 1.101 212 D CA -0.040 54.091 54.000 0.218 0.000 0.840 212 D CB 2.087 43.082 40.800 0.324 0.000 1.209 212 D HN 0.629 nan 8.370 nan 0.000 0.524 213 G N 1.062 110.086 108.800 0.374 0.000 2.644 213 G HA2 0.761 4.721 3.960 -0.001 0.000 0.307 213 G HA3 0.761 4.721 3.960 -0.001 0.000 0.307 213 G C -0.565 174.460 174.900 0.208 0.000 1.250 213 G CA -0.549 44.772 45.100 0.367 0.000 0.996 213 G HN 0.438 nan 8.290 nan 0.000 0.489 214 I N 0.236 120.825 120.570 0.031 0.000 2.569 214 I HA 0.309 4.479 4.170 -0.001 0.000 0.290 214 I C -0.975 174.862 176.117 -0.467 0.000 1.088 214 I CA -0.526 60.636 61.300 -0.230 0.000 1.047 214 I CB 2.242 39.967 38.000 -0.458 0.000 1.237 214 I HN 0.123 nan 8.210 nan 0.000 0.421 215 L N 5.480 126.510 121.223 -0.322 0.000 2.282 215 L HA 0.481 4.821 4.340 -0.001 0.000 0.288 215 L C -0.942 175.716 176.870 -0.353 0.000 1.033 215 L CA -0.479 54.191 54.840 -0.284 0.000 0.807 215 L CB 0.965 43.035 42.059 0.019 0.000 1.209 215 L HN 0.323 nan 8.230 nan 0.000 0.423 216 F N 2.586 122.477 119.950 -0.097 0.000 2.405 216 F HA 0.474 5.001 4.527 -0.000 0.000 0.355 216 F C -0.124 175.498 175.800 -0.297 0.000 1.121 216 F CA -0.428 57.513 58.000 -0.099 0.000 1.112 216 F CB 0.543 39.498 39.000 -0.074 0.000 1.126 216 F HN 0.213 nan 8.300 nan 0.000 0.481 217 Y N 3.184 123.419 120.300 -0.109 0.000 2.562 217 Y HA 0.362 4.911 4.550 -0.001 0.000 0.343 217 Y C -1.539 174.188 175.900 -0.288 0.000 1.025 217 Y CA -2.047 55.848 58.100 -0.341 0.000 1.082 217 Y CB 1.319 39.221 38.460 -0.930 0.000 1.264 217 Y HN 0.314 nan 8.280 nan 0.000 0.478 218 P HA -0.120 nan 4.420 nan 0.000 0.218 218 P C 0.356 177.648 177.300 -0.012 0.000 1.149 218 P CA 1.674 64.760 63.100 -0.024 0.000 0.817 218 P CB 0.446 32.148 31.700 0.003 0.000 0.785 219 D N -2.625 117.751 120.400 -0.040 0.000 2.379 219 D HA 0.094 4.733 4.640 -0.001 0.000 0.208 219 D C 0.406 176.822 176.300 0.193 0.000 1.065 219 D CA 0.456 54.511 54.000 0.092 0.000 0.848 219 D CB 0.417 41.333 40.800 0.193 0.000 0.949 219 D HN 0.309 nan 8.370 nan 0.000 0.509 220 Y N -0.836 119.518 120.300 0.090 0.000 2.750 220 Y HA 0.399 4.949 4.550 -0.001 0.000 0.335 220 Y C -1.254 174.731 175.900 0.141 0.000 1.252 220 Y CA -1.420 56.720 58.100 0.066 0.000 1.064 220 Y CB 0.579 39.014 38.460 -0.042 0.000 1.321 220 Y HN -0.270 nan 8.280 nan 0.000 0.451 221 Q N 0.616 120.613 119.800 0.329 0.000 2.484 221 Q HA 0.864 5.203 4.340 -0.001 0.000 0.285 221 Q C -1.979 174.152 176.000 0.219 0.000 1.097 221 Q CA -1.343 54.599 55.803 0.231 0.000 0.802 221 Q CB 3.189 32.020 28.738 0.154 0.000 1.444 221 Q HN 0.597 nan 8.270 nan 0.000 0.429 222 V N 1.283 121.278 119.914 0.135 0.000 2.531 222 V HA 0.236 4.355 4.120 -0.001 0.000 0.301 222 V C -0.901 175.238 176.094 0.075 0.000 1.034 222 V CA -0.789 61.546 62.300 0.059 0.000 0.865 222 V CB 1.304 33.144 31.823 0.029 0.000 0.995 222 V HN 0.863 nan 8.190 nan 0.000 0.424 223 H N 5.718 124.803 119.070 0.024 0.000 2.610 223 H HA 0.536 5.092 4.556 -0.001 0.000 0.336 223 H C -0.825 174.583 175.328 0.132 0.000 1.087 223 H CA -0.491 55.600 56.048 0.071 0.000 1.405 223 H CB 0.778 30.602 29.762 0.103 0.000 1.460 223 H HN 0.399 nan 8.280 nan 0.000 0.538 224 I N 5.363 125.765 120.570 -0.279 0.000 2.389 224 I HA 0.254 4.423 4.170 -0.001 0.000 0.288 224 I C -0.081 175.824 176.117 -0.354 0.000 0.999 224 I CA -0.685 60.514 61.300 -0.168 0.000 1.129 224 I CB 1.151 39.185 38.000 0.056 0.000 1.288 224 I HN 0.612 nan 8.210 nan 0.000 0.444 225 K N 4.819 125.075 120.400 -0.240 0.000 2.274 225 K HA 0.809 5.128 4.320 -0.001 0.000 0.262 225 K C -0.979 175.703 176.600 0.137 0.000 0.961 225 K CA -0.423 55.860 56.287 -0.006 0.000 0.833 225 K CB 1.974 34.519 32.500 0.074 0.000 1.102 225 K HN 0.792 nan 8.250 nan 0.000 0.436 226 A N 2.482 125.421 122.820 0.199 0.000 2.365 226 A HA 0.846 5.166 4.320 -0.001 0.000 0.318 226 A C -0.706 176.966 177.584 0.147 0.000 1.091 226 A CA -0.607 51.537 52.037 0.179 0.000 0.763 226 A CB 1.769 20.891 19.000 0.204 0.000 1.248 226 A HN 0.782 nan 8.150 nan 0.000 0.442 227 G N 0.170 109.017 108.800 0.078 0.000 2.755 227 G HA2 0.507 4.467 3.960 -0.001 0.000 0.297 227 G HA3 0.507 4.467 3.960 -0.001 0.000 0.297 227 G C -0.449 174.451 174.900 -0.001 0.000 1.441 227 G CA -0.582 44.554 45.100 0.060 0.000 0.964 227 G HN 0.615 nan 8.290 nan 0.000 0.540 228 K N 0.028 120.430 120.400 0.003 0.000 2.435 228 K HA 0.065 4.384 4.320 -0.001 0.000 0.199 228 K C 1.335 177.895 176.600 -0.066 0.000 1.153 228 K CA 0.094 56.351 56.287 -0.051 0.000 0.974 228 K CB 0.512 32.973 32.500 -0.065 0.000 0.997 228 K HN 0.459 nan 8.250 nan 0.000 0.547 229 N N 2.115 120.825 118.700 0.016 0.000 2.314 229 N HA 0.041 4.781 4.740 -0.001 0.000 0.200 229 N C 0.187 175.853 175.510 0.260 0.000 1.135 229 N CA -0.068 53.042 53.050 0.099 0.000 0.835 229 N CB -0.093 38.445 38.487 0.085 0.000 0.989 229 N HN 0.313 nan 8.380 nan 0.000 0.478 230 I N -4.738 115.956 120.570 0.207 0.000 2.918 230 I HA 0.500 4.669 4.170 -0.001 0.000 0.301 230 I C -1.569 174.637 176.117 0.149 0.000 1.312 230 I CA -0.806 60.601 61.300 0.178 0.000 1.007 230 I CB 2.312 40.379 38.000 0.113 0.000 1.281 230 I HN -0.350 nan 8.210 nan 0.000 0.440 231 T N 2.798 117.421 114.554 0.116 0.000 2.791 231 T HA 0.371 4.720 4.350 -0.001 0.000 0.288 231 T C -0.426 174.322 174.700 0.080 0.000 0.999 231 T CA -0.333 61.824 62.100 0.094 0.000 0.952 231 T CB 1.204 70.121 68.868 0.082 0.000 0.938 231 T HN 0.639 nan 8.240 nan 0.000 0.444 232 S N 2.731 118.487 115.700 0.094 0.000 2.442 232 S HA 0.327 4.797 4.470 -0.001 0.000 0.297 232 S C 0.493 175.150 174.600 0.096 0.000 1.131 232 S CA -0.779 57.479 58.200 0.097 0.000 1.092 232 S CB 0.168 63.440 63.200 0.120 0.000 0.998 232 S HN 0.680 nan 8.310 nan 0.000 0.478 233 N N 3.906 122.651 118.700 0.075 0.000 2.279 233 N HA 0.269 5.008 4.740 -0.001 0.000 0.226 233 N C -0.655 174.891 175.510 0.061 0.000 1.126 233 N CA -0.174 52.914 53.050 0.063 0.000 0.846 233 N CB 0.212 38.725 38.487 0.043 0.000 1.050 233 N HN 0.455 nan 8.380 nan 0.000 0.502 234 L N 1.692 122.963 121.223 0.081 0.000 2.462 234 L HA 0.222 4.562 4.340 -0.001 0.000 0.272 234 L C -1.849 175.066 176.870 0.075 0.000 1.166 234 L CA -1.547 53.344 54.840 0.086 0.000 0.880 234 L CB 0.098 42.228 42.059 0.119 0.000 1.142 234 L HN -0.127 nan 8.230 nan 0.000 0.473 235 P HA -0.043 nan 4.420 nan 0.000 0.269 235 P C -0.905 176.436 177.300 0.068 0.000 1.211 235 P CA -0.181 62.941 63.100 0.037 0.000 0.781 235 P CB 0.463 32.184 31.700 0.035 0.000 0.877 236 C N 1.652 120.976 119.300 0.041 0.000 2.355 236 C HA 0.454 4.913 4.460 -0.001 0.000 0.332 236 C C 0.245 175.302 174.990 0.111 0.000 1.255 236 C CA -0.244 58.843 59.018 0.115 0.000 1.792 236 C CB 0.412 28.154 27.740 0.003 0.000 2.300 236 C HN 0.535 nan 8.230 nan 0.000 0.515 237 E N 1.587 121.872 120.200 0.141 0.000 2.238 237 E HA 0.617 4.966 4.350 -0.001 0.000 0.267 237 E C -1.232 175.235 176.600 -0.223 0.000 0.887 237 E CA -0.373 55.981 56.400 -0.076 0.000 0.769 237 E CB 1.839 31.424 29.700 -0.193 0.000 1.187 237 E HN 0.552 nan 8.360 nan 0.000 0.416 238 I N 3.082 123.524 120.570 -0.214 0.000 2.382 238 I HA 0.272 4.442 4.170 -0.001 0.000 0.286 238 I C -0.977 174.977 176.117 -0.273 0.000 1.002 238 I CA -0.939 60.226 61.300 -0.225 0.000 1.135 238 I CB 0.478 38.558 38.000 0.134 0.000 1.288 238 I HN 0.396 nan 8.210 nan 0.000 0.448 239 Y N 4.059 124.400 120.300 0.068 0.000 2.309 239 Y HA 0.498 5.047 4.550 -0.001 0.000 0.327 239 Y C 1.037 176.967 175.900 0.049 0.000 1.172 239 Y CA -0.755 57.386 58.100 0.069 0.000 1.280 239 Y CB 0.953 39.434 38.460 0.035 0.000 1.234 239 Y HN 0.571 nan 8.280 nan 0.000 0.512 240 T N -3.492 111.223 114.554 0.269 0.000 2.887 240 T HA 0.277 4.626 4.350 -0.001 0.000 0.292 240 T C 0.968 175.792 174.700 0.208 0.000 1.087 240 T CA -0.261 61.948 62.100 0.182 0.000 1.009 240 T CB 1.254 70.239 68.868 0.194 0.000 1.203 240 T HN 0.668 nan 8.240 nan 0.000 0.518 241 T N -1.090 113.556 114.554 0.154 0.000 2.849 241 T HA -0.115 4.234 4.350 -0.001 0.000 0.270 241 T C 1.077 175.963 174.700 0.310 0.000 1.066 241 T CA 1.631 63.848 62.100 0.195 0.000 1.130 241 T CB -0.622 68.319 68.868 0.121 0.000 0.864 241 T HN 0.826 nan 8.240 nan 0.000 0.481 242 D N 0.408 120.910 120.400 0.170 0.000 2.369 242 D HA 0.413 5.052 4.640 -0.001 0.000 0.211 242 D C 1.070 177.125 176.300 -0.409 0.000 1.077 242 D CA 0.274 54.258 54.000 -0.027 0.000 0.842 242 D CB 0.259 41.114 40.800 0.093 0.000 0.947 242 D HN 0.649 nan 8.370 nan 0.000 0.509 243 G N -0.576 108.120 108.800 -0.174 0.000 2.368 243 G HA2 0.258 4.218 3.960 -0.001 0.000 0.269 243 G HA3 0.258 4.218 3.960 -0.001 0.000 0.269 243 G C -1.530 173.353 174.900 -0.027 0.000 1.291 243 G CA -0.569 44.330 45.100 -0.334 0.000 0.903 243 G HN 0.042 nan 8.290 nan 0.000 0.483 244 T N 1.038 115.415 114.554 -0.294 0.000 2.815 244 T HA 0.529 4.879 4.350 -0.001 0.000 0.289 244 T C -0.508 174.126 174.700 -0.111 0.000 1.000 244 T CA -0.287 61.794 62.100 -0.032 0.000 0.958 244 T CB 1.568 70.483 68.868 0.078 0.000 0.944 244 T HN 0.748 nan 8.240 nan 0.000 0.442 245 L N 3.981 125.324 121.223 0.200 0.000 2.331 245 L HA 0.481 4.820 4.340 -0.001 0.000 0.278 245 L C -0.047 176.851 176.870 0.047 0.000 1.106 245 L CA 0.540 55.525 54.840 0.243 0.000 0.824 245 L CB 0.642 42.909 42.059 0.347 0.000 1.142 245 L HN 0.585 nan 8.230 nan 0.000 0.443 246 T N 6.942 121.494 114.554 -0.004 0.000 2.788 246 T HA 0.521 4.871 4.350 -0.001 0.000 0.296 246 T C -0.304 174.361 174.700 -0.058 0.000 1.009 246 T CA -0.292 61.792 62.100 -0.027 0.000 0.949 246 T CB 0.317 69.168 68.868 -0.029 0.000 0.946 246 T HN 0.425 nan 8.240 nan 0.000 0.453 247 L N 4.195 125.379 121.223 -0.066 0.000 2.295 247 L HA 0.444 4.783 4.340 -0.001 0.000 0.285 247 L C 1.914 178.720 176.870 -0.106 0.000 1.035 247 L CA -1.078 53.688 54.840 -0.122 0.000 0.806 247 L CB 0.999 42.947 42.059 -0.185 0.000 1.214 247 L HN 0.580 nan 8.230 nan 0.000 0.426 248 N N 1.527 120.158 118.700 -0.115 0.000 2.149 248 N HA -0.122 4.617 4.740 -0.001 0.000 0.188 248 N C 0.439 175.891 175.510 -0.098 0.000 1.019 248 N CA 1.658 54.653 53.050 -0.092 0.000 0.857 248 N CB -0.101 38.327 38.487 -0.098 0.000 0.997 248 N HN 0.827 nan 8.380 nan 0.000 0.426 249 T N -3.100 111.364 114.554 -0.149 0.000 2.731 249 T HA 0.525 4.875 4.350 -0.001 0.000 0.300 249 T C 0.324 174.879 174.700 -0.243 0.000 1.283 249 T CA -0.543 61.452 62.100 -0.176 0.000 1.005 249 T CB 0.761 69.506 68.868 -0.205 0.000 1.420 249 T HN 0.053 nan 8.240 nan 0.000 0.503 250 I N -1.291 119.112 120.570 -0.277 0.000 3.914 250 I HA 0.525 4.695 4.170 -0.001 0.000 0.333 250 I C -0.250 175.799 176.117 -0.114 0.000 1.449 250 I CA -0.637 60.507 61.300 -0.260 0.000 1.135 250 I CB -0.656 37.105 38.000 -0.397 0.000 1.073 250 I HN 0.749 nan 8.210 nan 0.000 0.401 251 E N -1.440 118.634 120.200 -0.210 0.000 2.356 251 E HA 0.394 4.743 4.350 -0.001 0.000 0.275 251 E C -0.028 176.527 176.600 -0.076 0.000 0.904 251 E CA -1.061 55.251 56.400 -0.148 0.000 0.757 251 E CB 0.404 29.838 29.700 -0.443 0.000 1.232 251 E HN 0.209 nan 8.360 nan 0.000 0.442 252 H N 0.976 119.979 119.070 -0.112 0.000 2.594 252 H HA -0.188 4.367 4.556 -0.002 0.000 0.316 252 H C -0.671 174.582 175.328 -0.125 0.000 1.107 252 H CA 0.196 56.185 56.048 -0.097 0.000 1.133 252 H CB -1.310 28.391 29.762 -0.102 0.000 1.459 252 H HN 0.639 nan 8.280 nan 0.000 0.411 253 I N 0.279 120.775 120.570 -0.124 0.000 2.775 253 I HA -0.112 4.058 4.170 -0.001 0.000 0.290 253 I C 1.934 177.901 176.117 -0.249 0.000 1.203 253 I CA 0.857 62.023 61.300 -0.222 0.000 1.433 253 I CB 0.561 38.378 38.000 -0.305 0.000 1.354 253 I HN 0.388 nan 8.210 nan 0.000 0.579 254 R N 2.893 123.253 120.500 -0.235 0.000 2.276 254 R HA 0.139 4.478 4.340 -0.001 0.000 0.195 254 R C -0.241 175.956 176.300 -0.172 0.000 0.908 254 R CA 0.583 56.553 56.100 -0.217 0.000 1.083 254 R CB 0.609 30.784 30.300 -0.209 0.000 1.182 254 R HN 0.817 nan 8.270 nan 0.000 0.608 255 S N -0.305 115.296 115.700 -0.165 0.000 2.689 255 S HA 0.629 5.098 4.470 -0.001 0.000 0.274 255 S C -1.001 173.509 174.600 -0.150 0.000 1.176 255 S CA -0.868 57.246 58.200 -0.143 0.000 1.014 255 S CB 1.944 65.076 63.200 -0.113 0.000 1.071 255 S HN 0.222 nan 8.310 nan 0.000 0.478 256 A N 3.190 125.910 122.820 -0.166 0.000 2.273 256 A HA 0.747 5.066 4.320 -0.001 0.000 0.320 256 A C -0.443 177.040 177.584 -0.169 0.000 1.358 256 A CA -0.650 51.279 52.037 -0.180 0.000 0.910 256 A CB -0.078 18.782 19.000 -0.234 0.000 1.159 256 A HN 1.356 nan 8.150 nan 0.000 0.526 257 I N 1.959 122.457 120.570 -0.120 0.000 2.406 257 I HA 0.719 4.888 4.170 -0.001 0.000 0.290 257 I C -1.265 174.829 176.117 -0.039 0.000 0.999 257 I CA -1.005 60.239 61.300 -0.092 0.000 1.124 257 I CB 1.024 38.981 38.000 -0.071 0.000 1.289 257 I HN 0.468 nan 8.210 nan 0.000 0.441 258 F N 6.525 126.368 119.950 -0.178 0.000 2.404 258 F HA 0.706 5.232 4.527 -0.001 0.000 0.339 258 F C -0.067 175.723 175.800 -0.017 0.000 1.105 258 F CA -0.060 57.890 58.000 -0.083 0.000 1.087 258 F CB 1.284 40.257 39.000 -0.044 0.000 1.143 258 F HN 0.669 nan 8.300 nan 0.000 0.491 259 T N 4.518 118.588 114.554 -0.806 0.000 2.881 259 T HA 0.380 4.730 4.350 -0.001 0.000 0.291 259 T C -0.978 173.242 174.700 -0.801 0.000 0.990 259 T CA -0.872 60.886 62.100 -0.570 0.000 0.976 259 T CB 0.326 69.047 68.868 -0.245 0.000 0.970 259 T HN 0.721 nan 8.240 nan 0.000 0.438 260 D N 2.718 122.841 120.400 -0.462 0.000 2.377 260 D HA 0.161 4.800 4.640 -0.001 0.000 0.245 260 D C 1.184 177.349 176.300 -0.226 0.000 1.196 260 D CA -0.371 53.431 54.000 -0.330 0.000 0.962 260 D CB 0.390 41.175 40.800 -0.025 0.000 1.127 260 D HN 0.583 nan 8.370 nan 0.000 0.471 261 H N -0.679 118.381 119.070 -0.017 0.000 2.557 261 H HA -0.074 4.482 4.556 -0.001 0.000 0.287 261 H C 0.773 176.098 175.328 -0.006 0.000 1.043 261 H CA 0.950 56.992 56.048 -0.009 0.000 1.226 261 H CB 0.001 29.770 29.762 0.012 0.000 1.361 261 H HN 0.431 nan 8.280 nan 0.000 0.592 262 Q N -0.784 119.058 119.800 0.071 0.000 2.282 262 Q HA 0.223 4.562 4.340 -0.001 0.000 0.206 262 Q C 1.379 177.392 176.000 0.022 0.000 0.878 262 Q CA 0.516 56.349 55.803 0.050 0.000 0.944 262 Q CB 0.704 29.471 28.738 0.049 0.000 1.100 262 Q HN 0.577 nan 8.270 nan 0.000 0.509 263 G N 0.736 109.535 108.800 -0.002 0.000 2.143 263 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.248 263 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.248 263 G C -0.147 174.745 174.900 -0.012 0.000 0.991 263 G CA 0.015 45.105 45.100 -0.017 0.000 0.689 263 G HN 0.250 nan 8.290 nan 0.000 0.522 264 N N 0.610 119.310 118.700 -0.001 0.000 2.525 264 N HA 0.394 5.134 4.740 -0.001 0.000 0.271 264 N C 0.265 175.788 175.510 0.021 0.000 1.194 264 N CA 0.345 53.407 53.050 0.021 0.000 0.964 264 N CB 0.695 39.212 38.487 0.051 0.000 1.126 264 N HN 0.554 nan 8.380 nan 0.000 0.452 265 Q N 0.442 120.263 119.800 0.035 0.000 2.397 265 Q HA 0.572 4.912 4.340 -0.001 0.000 0.275 265 Q C -1.195 174.850 176.000 0.075 0.000 1.090 265 Q CA -0.895 54.931 55.803 0.038 0.000 0.809 265 Q CB 2.672 31.409 28.738 -0.003 0.000 1.362 265 Q HN 0.222 nan 8.270 nan 0.000 0.431 266 V N 2.201 122.177 119.914 0.103 0.000 2.409 266 V HA 0.191 4.311 4.120 -0.001 0.000 0.290 266 V C -0.576 175.501 176.094 -0.028 0.000 1.017 266 V CA -0.821 61.516 62.300 0.063 0.000 0.841 266 V CB 1.595 33.495 31.823 0.129 0.000 1.003 266 V HN 0.721 nan 8.190 nan 0.000 0.426 267 Q N 2.971 122.744 119.800 -0.045 0.000 2.330 267 Q HA 0.369 4.708 4.340 -0.001 0.000 0.279 267 Q C -0.728 175.199 176.000 -0.122 0.000 1.024 267 Q CA 0.196 55.949 55.803 -0.084 0.000 0.900 267 Q CB 0.841 29.541 28.738 -0.064 0.000 1.221 267 Q HN 0.554 nan 8.270 nan 0.000 0.396 268 L N 5.753 126.867 121.223 -0.181 0.000 2.357 268 L HA 0.377 4.717 4.340 -0.001 0.000 0.273 268 L C -1.963 174.828 176.870 -0.131 0.000 1.080 268 L CA -1.777 52.946 54.840 -0.195 0.000 0.803 268 L CB 0.696 42.574 42.059 -0.302 0.000 1.174 268 L HN 0.598 nan 8.230 nan 0.000 0.443 269 P HA 0.115 nan 4.420 nan 0.000 0.266 269 P C -0.906 176.338 177.300 -0.094 0.000 1.419 269 P CA 0.048 63.101 63.100 -0.079 0.000 1.112 269 P CB -0.137 31.530 31.700 -0.055 0.000 1.438 270 I N 3.521 124.026 120.570 -0.107 0.000 2.378 270 I HA 0.315 4.485 4.170 -0.001 0.000 0.291 270 I C 0.447 176.501 176.117 -0.105 0.000 0.992 270 I CA -0.491 60.737 61.300 -0.121 0.000 1.154 270 I CB 1.669 39.578 38.000 -0.152 0.000 1.315 270 I HN 0.241 nan 8.210 nan 0.000 0.448 271 Q N 5.835 125.578 119.800 -0.094 0.000 2.347 271 Q HA 0.227 4.566 4.340 -0.001 0.000 0.265 271 Q C -0.502 175.448 176.000 -0.084 0.000 1.024 271 Q CA -0.639 55.113 55.803 -0.084 0.000 0.731 271 Q CB 2.078 30.779 28.738 -0.061 0.000 1.245 271 Q HN 0.735 nan 8.270 nan 0.000 0.472 272 Q N 1.235 120.964 119.800 -0.119 0.000 2.300 272 Q HA 0.483 4.822 4.340 -0.001 0.000 0.280 272 Q C -0.262 175.721 176.000 -0.029 0.000 1.033 272 Q CA -0.084 55.636 55.803 -0.138 0.000 0.903 272 Q CB 0.699 29.226 28.738 -0.352 0.000 1.195 272 Q HN 0.523 nan 8.270 nan 0.000 0.386 273 A N 4.682 127.545 122.820 0.072 0.000 2.475 273 A HA 0.143 4.463 4.320 -0.001 0.000 0.239 273 A C -1.269 176.412 177.584 0.160 0.000 1.087 273 A CA -0.952 51.146 52.037 0.102 0.000 0.779 273 A CB -0.350 18.707 19.000 0.094 0.000 1.036 273 A HN 0.887 nan 8.150 nan 0.000 0.506 274 P HA -0.050 nan 4.420 nan 0.000 0.234 274 P C 0.044 177.435 177.300 0.150 0.000 1.167 274 P CA 1.501 64.664 63.100 0.104 0.000 0.763 274 P CB -0.111 31.622 31.700 0.055 0.000 0.835 275 H N -1.516 117.548 119.070 -0.010 0.000 3.038 275 H HA 0.305 4.862 4.556 0.000 0.000 0.362 275 H C 0.011 175.174 175.328 -0.274 0.000 1.167 275 H CA -0.480 55.479 56.048 -0.148 0.000 1.197 275 H CB 1.349 30.991 29.762 -0.201 0.000 1.840 275 H HN -0.222 nan 8.280 nan 0.000 0.540 279 E N 1.767 121.886 120.200 -0.135 0.000 2.076 279 E HA -0.064 4.286 4.350 -0.001 0.000 0.190 279 E C 2.141 178.564 176.600 -0.296 0.000 0.979 279 E CA 1.347 57.660 56.400 -0.145 0.000 0.807 279 E CB 0.035 29.702 29.700 -0.055 0.000 0.761 279 E HN 0.743 nan 8.360 nan 0.000 0.454 280 E N 0.747 120.713 120.200 -0.389 0.000 2.208 280 E HA -0.122 4.227 4.350 -0.001 0.000 0.193 280 E C 1.982 177.909 176.600 -1.120 0.000 0.988 280 E CA 0.917 56.746 56.400 -0.952 0.000 0.828 280 E CB -0.021 29.248 29.700 -0.719 0.000 0.763 280 E HN 0.037 nan 8.360 nan 0.000 0.478 281 V N 1.501 121.090 119.914 -0.541 0.000 2.453 281 V HA -0.186 3.934 4.120 -0.001 0.000 0.247 281 V C 2.557 178.546 176.094 -0.175 0.000 1.048 281 V CA 1.685 63.774 62.300 -0.350 0.000 1.049 281 V CB -0.385 31.150 31.823 -0.480 0.000 0.672 281 V HN 0.502 nan 8.190 nan 0.000 0.457 282 A N 0.012 122.708 122.820 -0.206 0.000 1.877 282 A HA -0.115 4.204 4.320 -0.001 0.000 0.216 282 A C 2.444 179.972 177.584 -0.093 0.000 1.186 282 A CA 2.008 53.989 52.037 -0.092 0.000 0.620 282 A CB -0.831 18.108 19.000 -0.101 0.000 0.822 282 A HN 0.556 nan 8.150 nan 0.000 0.443 283 A N -0.722 121.932 122.820 -0.277 0.000 1.883 283 A HA -0.068 4.252 4.320 -0.001 0.000 0.217 283 A C 1.914 179.399 177.584 -0.166 0.000 1.186 283 A CA 1.838 53.739 52.037 -0.227 0.000 0.624 283 A CB -0.806 17.861 19.000 -0.556 0.000 0.822 283 A HN 0.461 nan 8.150 nan 0.000 0.444 284 F N 0.019 119.807 119.950 -0.270 0.000 2.146 284 F HA 0.006 4.532 4.527 -0.001 0.000 0.298 284 F C 2.804 178.528 175.800 -0.127 0.000 1.096 284 F CA 0.282 58.036 58.000 -0.409 0.000 1.275 284 F CB -1.207 37.683 39.000 -0.183 0.000 1.008 284 F HN 0.272 nan 8.300 nan 0.000 0.480 285 A N -0.795 122.129 122.820 0.173 0.000 1.855 285 A HA -0.166 4.153 4.320 -0.001 0.000 0.215 285 A C 1.333 178.925 177.584 0.014 0.000 1.191 285 A CA 1.113 53.176 52.037 0.042 0.000 0.613 285 A CB -1.299 17.712 19.000 0.018 0.000 0.829 285 A HN 0.420 nan 8.150 nan 0.000 0.442 289 Q N 1.259 120.985 119.800 -0.123 0.000 2.123 289 Q HA 0.117 4.456 4.340 -0.001 0.000 0.196 289 Q C 0.266 176.208 176.000 -0.097 0.000 0.958 289 Q CA 1.040 56.801 55.803 -0.071 0.000 0.841 289 Q CB 0.506 29.221 28.738 -0.038 0.000 0.915 289 Q HN 0.343 nan 8.270 nan 0.000 0.455 290 Q N 1.002 120.667 119.800 -0.226 0.000 2.965 290 Q HA 0.307 4.646 4.340 -0.001 0.000 0.288 290 Q C -2.480 173.342 176.000 -0.297 0.000 0.974 290 Q CA -1.571 54.086 55.803 -0.243 0.000 0.849 290 Q CB 1.319 29.893 28.738 -0.272 0.000 1.280 290 Q HN 0.124 nan 8.270 nan 0.000 0.441 291 P HA 0.064 nan 4.420 nan 0.000 0.276 291 P C -0.562 176.703 177.300 -0.059 0.000 1.264 291 P CA -0.051 62.988 63.100 -0.101 0.000 0.769 291 P CB 0.641 32.401 31.700 0.101 0.000 0.840 292 D N 3.546 123.891 120.400 -0.092 0.000 2.443 292 D HA 0.113 4.753 4.640 -0.001 0.000 0.221 292 D C 0.898 177.195 176.300 -0.005 0.000 1.097 292 D CA -0.325 53.649 54.000 -0.042 0.000 0.865 292 D CB 0.424 41.193 40.800 -0.052 0.000 1.034 292 D HN 0.155 nan 8.370 nan 0.000 0.511 293 L N 3.077 124.339 121.223 0.064 0.000 2.109 293 L HA -0.060 4.280 4.340 -0.001 0.000 0.207 293 L C 1.810 178.760 176.870 0.134 0.000 1.086 293 L CA 0.578 55.512 54.840 0.157 0.000 0.760 293 L CB -0.368 41.778 42.059 0.145 0.000 0.910 293 L HN 0.327 nan 8.230 nan 0.000 0.437 294 N N 0.224 118.960 118.700 0.060 0.000 2.137 294 N HA -0.236 4.504 4.740 -0.001 0.000 0.190 294 N C 1.680 177.189 175.510 -0.002 0.000 1.017 294 N CA 1.076 54.146 53.050 0.033 0.000 0.859 294 N CB -0.165 38.335 38.487 0.022 0.000 1.002 294 N HN 0.138 nan 8.380 nan 0.000 0.428 295 L N -0.513 120.671 121.223 -0.065 0.000 2.156 295 L HA -0.060 4.279 4.340 -0.001 0.000 0.208 295 L C 1.841 178.432 176.870 -0.465 0.000 1.095 295 L CA 1.327 56.027 54.840 -0.233 0.000 0.770 295 L CB -0.664 41.224 42.059 -0.284 0.000 0.914 295 L HN 0.209 nan 8.230 nan 0.000 0.439 296 Y N -0.117 119.963 120.300 -0.366 0.000 2.224 296 Y HA -0.230 4.320 4.550 -0.001 0.000 0.289 296 Y C 2.435 178.396 175.900 0.102 0.000 1.146 296 Y CA 1.651 59.662 58.100 -0.148 0.000 1.182 296 Y CB -0.237 38.297 38.460 0.123 0.000 0.983 296 Y HN 0.286 nan 8.280 nan 0.000 0.524 297 Q N -0.365 119.422 119.800 -0.022 0.000 2.084 297 Q HA -0.145 4.194 4.340 -0.001 0.000 0.202 297 Q C 2.272 178.356 176.000 0.139 0.000 0.978 297 Q CA 2.188 57.992 55.803 0.001 0.000 0.844 297 Q CB -1.137 27.629 28.738 0.046 0.000 0.898 297 Q HN 0.468 nan 8.270 nan 0.000 0.426 298 T N 0.318 114.961 114.554 0.148 0.000 2.788 298 T HA -0.140 4.209 4.350 -0.001 0.000 0.268 298 T C 1.326 176.363 174.700 0.562 0.000 1.044 298 T CA 1.132 63.419 62.100 0.312 0.000 1.139 298 T CB -0.204 68.816 68.868 0.255 0.000 0.867 298 T HN 0.328 nan 8.240 nan 0.000 0.454 299 W N 1.468 122.978 121.300 0.351 0.000 2.379 299 W HA 0.177 4.837 4.660 0.000 0.000 0.307 299 W C 2.095 178.812 176.519 0.329 0.000 1.200 299 W CA -0.206 57.370 57.345 0.386 0.000 1.297 299 W CB -1.530 28.250 29.460 0.533 0.000 1.140 299 W HN 0.245 nan 8.180 nan 0.000 0.507 300 L N -0.905 120.593 121.223 0.459 0.000 2.012 300 L HA -0.301 4.038 4.340 -0.001 0.000 0.210 300 L C 2.442 179.602 176.870 0.484 0.000 1.073 300 L CA 1.960 57.065 54.840 0.442 0.000 0.748 300 L CB -1.420 40.674 42.059 0.057 0.000 0.891 300 L HN -0.037 nan 8.230 nan 0.000 0.431 301 Y N 1.364 121.835 120.300 0.286 0.000 2.097 301 Y HA -0.316 4.233 4.550 -0.001 0.000 0.282 301 Y C 2.393 178.420 175.900 0.213 0.000 1.152 301 Y CA 2.073 60.330 58.100 0.262 0.000 1.136 301 Y CB -0.207 38.382 38.460 0.215 0.000 0.975 301 Y HN 0.221 nan 8.280 nan 0.000 0.498 302 D N -0.231 120.344 120.400 0.291 0.000 2.144 302 D HA -0.134 4.506 4.640 -0.001 0.000 0.200 302 D C 2.254 178.425 176.300 -0.215 0.000 0.978 302 D CA 1.350 55.409 54.000 0.098 0.000 0.833 302 D CB -0.643 40.310 40.800 0.255 0.000 0.961 302 D HN 0.467 nan 8.370 nan 0.000 0.470 303 A N 0.827 123.547 122.820 -0.168 0.000 1.877 303 A HA -0.035 4.284 4.320 -0.001 0.000 0.216 303 A C 2.407 179.627 177.584 -0.607 0.000 1.186 303 A CA 2.114 53.860 52.037 -0.484 0.000 0.620 303 A CB -1.217 17.472 19.000 -0.519 0.000 0.822 303 A HN 0.294 nan 8.150 nan 0.000 0.443 304 G N -0.588 107.995 108.800 -0.363 0.000 2.505 304 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.220 304 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.220 304 G C 1.840 176.649 174.900 -0.151 0.000 1.145 304 G CA 1.502 46.484 45.100 -0.197 0.000 0.761 304 G HN 0.499 nan 8.290 nan 0.000 0.571 305 S N -0.251 115.301 115.700 -0.246 0.000 2.368 305 S HA -0.072 4.398 4.470 -0.001 0.000 0.224 305 S C 2.531 176.962 174.600 -0.281 0.000 1.029 305 S CA 1.022 59.092 58.200 -0.217 0.000 0.988 305 S CB -0.247 62.838 63.200 -0.192 0.000 0.838 305 S HN 0.195 nan 8.310 nan 0.000 0.462 306 V N 2.407 122.019 119.914 -0.504 0.000 2.287 306 V HA -0.230 3.890 4.120 -0.001 0.000 0.248 306 V C 2.291 178.003 176.094 -0.638 0.000 1.053 306 V CA 1.801 63.678 62.300 -0.704 0.000 1.027 306 V CB -0.846 30.208 31.823 -1.282 0.000 0.646 306 V HN 0.560 nan 8.190 nan 0.000 0.447 307 H N 0.173 119.023 119.070 -0.366 0.000 2.353 307 H HA -0.150 4.405 4.556 -0.001 0.000 0.300 307 H C 2.392 177.669 175.328 -0.086 0.000 1.090 307 H CA 1.796 57.703 56.048 -0.235 0.000 1.327 307 H CB -0.275 29.305 29.762 -0.304 0.000 1.383 307 H HN 0.565 nan 8.280 nan 0.000 0.508 308 E N 0.523 120.740 120.200 0.028 0.000 2.086 308 E HA -0.185 4.164 4.350 -0.001 0.000 0.200 308 E C 2.379 179.004 176.600 0.040 0.000 1.012 308 E CA 1.297 57.742 56.400 0.076 0.000 0.812 308 E CB -0.111 29.622 29.700 0.055 0.000 0.743 308 E HN 0.338 nan 8.360 nan 0.000 0.453 309 L N 0.125 121.314 121.223 -0.056 0.000 2.131 309 L HA -0.118 4.222 4.340 -0.001 0.000 0.206 309 L C 2.382 179.208 176.870 -0.073 0.000 1.087 309 L CA 0.494 55.291 54.840 -0.071 0.000 0.767 309 L CB -0.265 41.729 42.059 -0.109 0.000 0.917 309 L HN 0.119 nan 8.230 nan 0.000 0.441 310 L N -1.321 119.845 121.223 -0.095 0.000 2.042 310 L HA -0.289 4.050 4.340 -0.001 0.000 0.210 310 L C 2.662 179.552 176.870 0.033 0.000 1.076 310 L CA 1.466 56.266 54.840 -0.068 0.000 0.749 310 L CB -0.629 41.404 42.059 -0.043 0.000 0.893 310 L HN 0.217 nan 8.230 nan 0.000 0.432 311 Y N 0.747 121.012 120.300 -0.058 0.000 2.200 311 Y HA -0.119 4.430 4.550 -0.001 0.000 0.290 311 Y C 1.825 177.689 175.900 -0.059 0.000 1.137 311 Y CA 0.553 58.625 58.100 -0.046 0.000 1.163 311 Y CB -0.669 37.783 38.460 -0.013 0.000 0.988 311 Y HN 0.051 nan 8.280 nan 0.000 0.518 315 Q N 1.108 120.765 119.800 -0.239 0.000 2.084 315 Q HA -0.101 4.238 4.340 -0.001 0.000 0.202 315 Q C 1.804 177.708 176.000 -0.161 0.000 0.978 315 Q CA 2.395 58.048 55.803 -0.250 0.000 0.844 315 Q CB -0.139 28.383 28.738 -0.360 0.000 0.898 315 Q HN 0.414 nan 8.270 nan 0.000 0.426 316 T N -1.908 112.565 114.554 -0.135 0.000 2.995 316 T HA 0.069 4.418 4.350 -0.001 0.000 0.269 316 T C 1.713 176.296 174.700 -0.194 0.000 1.091 316 T CA 0.878 62.892 62.100 -0.142 0.000 1.128 316 T CB 0.012 68.802 68.868 -0.131 0.000 0.891 316 T HN 0.231 nan 8.240 nan 0.000 0.492 317 A N 0.735 123.478 122.820 -0.129 0.000 2.238 317 A HA 0.618 4.937 4.320 -0.001 0.000 0.210 317 A C 1.909 179.452 177.584 -0.069 0.000 1.179 317 A CA 0.439 52.412 52.037 -0.108 0.000 0.827 317 A CB -0.855 18.188 19.000 0.071 0.000 0.856 317 A HN 1.345 nan 8.150 nan 0.000 0.488 318 G N -0.190 108.562 108.800 -0.080 0.000 2.246 318 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.273 318 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.273 318 G C -0.022 174.836 174.900 -0.069 0.000 1.055 318 G CA 0.360 45.418 45.100 -0.070 0.000 0.851 318 G HN 0.515 nan 8.290 nan 0.000 0.500 319 I N 0.776 121.288 120.570 -0.096 0.000 2.276 319 I HA 0.352 4.521 4.170 -0.001 0.000 0.290 319 I C 0.720 176.666 176.117 -0.286 0.000 1.109 319 I CA -0.606 60.615 61.300 -0.133 0.000 1.229 319 I CB 0.416 38.357 38.000 -0.098 0.000 1.452 319 I HN 0.061 nan 8.210 nan 0.000 0.497 320 R N 4.851 125.226 120.500 -0.208 0.000 2.428 320 R HA 0.593 4.932 4.340 -0.001 0.000 0.294 320 R C -0.835 175.372 176.300 -0.156 0.000 1.000 320 R CA -0.445 55.515 56.100 -0.234 0.000 0.960 320 R CB 1.014 31.263 30.300 -0.084 0.000 1.076 320 R HN 0.185 nan 8.270 nan 0.000 0.475 321 F N 0.524 120.496 119.950 0.037 0.000 2.370 321 F HA 0.278 4.804 4.527 -0.001 0.000 0.319 321 F C 1.415 177.225 175.800 0.018 0.000 1.129 321 F CA -1.233 56.780 58.000 0.022 0.000 1.109 321 F CB 0.181 39.190 39.000 0.015 0.000 1.262 321 F HN 0.568 nan 8.300 nan 0.000 0.534 322 E N 0.976 121.307 120.200 0.217 0.000 2.757 322 E HA 0.364 4.714 4.350 -0.001 0.000 0.238 322 E C 0.376 177.040 176.600 0.107 0.000 1.057 322 E CA 0.457 56.926 56.400 0.117 0.000 0.952 322 E CB -1.171 28.573 29.700 0.074 0.000 0.934 322 E HN 1.671 nan 8.360 nan 0.000 0.518 323 A N 0.000 122.869 122.820 0.082 0.000 2.254 323 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 323 A CA 0.000 52.080 52.037 0.072 0.000 0.836 323 A CB 0.000 19.043 19.000 0.072 0.000 0.831 323 A HN 0.000 nan 8.150 nan 0.000 0.486