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 1frg_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPSS LTVTAGEKVT MScKSSQSLF NSGKRKNFLT WYHQKPGQPP DATA SEQUENCE KLLIYWASTR ESGVPDRFSG SGSGTDFTLT ITSVQAEDLA IYYcQNDYSH DATA SEQUENCE PLTFGAGTKL ELKRADAAPT VSIFPPSSEQ LTSGGASVVc FLNNFYPKDI DATA SEQUENCE NVKWKIDGSE RQNGVLNSWT DQDSKDSTYS MSSTLTLTKD EYERHNSYTc DATA SEQUENCE EATHKTSTSP IVKSFNR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.330 176.300 0.049 0.000 2.045 1 D CA 0.000 54.024 54.000 0.040 0.000 0.868 1 D CB 0.000 40.823 40.800 0.038 0.000 0.688 2 I N 0.709 121.312 120.570 0.056 0.000 2.385 2 I HA 0.463 4.634 4.170 0.001 0.000 0.294 2 I C -0.246 175.906 176.117 0.057 0.000 0.988 2 I CA -0.896 60.446 61.300 0.069 0.000 1.265 2 I CB 1.553 39.607 38.000 0.090 0.000 1.388 2 I HN -0.018 nan 8.210 nan 0.000 0.480 3 V N 6.686 126.636 119.914 0.061 0.000 2.417 3 V HA 0.396 4.516 4.120 0.001 0.000 0.291 3 V C 0.056 176.189 176.094 0.065 0.000 1.024 3 V CA -0.643 61.692 62.300 0.058 0.000 0.861 3 V CB 1.587 33.443 31.823 0.055 0.000 0.985 3 V HN 0.562 nan 8.190 nan 0.000 0.436 4 M N 3.794 123.432 119.600 0.063 0.000 2.088 4 M HA 0.392 4.872 4.480 0.001 0.000 0.346 4 M C -0.145 176.205 176.300 0.084 0.000 1.111 4 M CA -0.107 55.232 55.300 0.065 0.000 1.017 4 M CB 1.020 33.640 32.600 0.033 0.000 1.568 4 M HN 0.523 nan 8.290 nan 0.000 0.445 5 T N 3.876 118.486 114.554 0.093 0.000 2.756 5 T HA 0.423 4.773 4.350 0.001 0.000 0.290 5 T C 0.064 174.838 174.700 0.122 0.000 0.985 5 T CA -0.551 61.609 62.100 0.099 0.000 0.955 5 T CB 1.031 69.951 68.868 0.085 0.000 0.930 5 T HN 0.476 nan 8.240 nan 0.000 0.451 6 Q N 2.418 122.298 119.800 0.134 0.000 2.368 6 Q HA 0.497 4.837 4.340 0.001 0.000 0.263 6 Q C -0.550 175.532 176.000 0.136 0.000 1.009 6 Q CA -0.681 55.221 55.803 0.166 0.000 0.818 6 Q CB 1.429 30.287 28.738 0.200 0.000 1.239 6 Q HN 0.770 nan 8.270 nan 0.000 0.464 7 S N 2.547 118.325 115.700 0.131 0.000 2.473 7 S HA 0.733 5.204 4.470 0.001 0.000 0.307 7 S C -2.445 172.212 174.600 0.096 0.000 1.094 7 S CA -1.336 56.921 58.200 0.096 0.000 1.070 7 S CB 1.922 65.167 63.200 0.076 0.000 1.019 7 S HN 0.356 nan 8.310 nan 0.000 0.480 8 P HA 0.409 nan 4.420 nan 0.000 0.314 8 P C 0.607 177.944 177.300 0.062 0.000 1.306 8 P CA -0.731 62.403 63.100 0.056 0.000 0.782 8 P CB 1.014 32.736 31.700 0.037 0.000 1.337 9 S N -1.684 114.043 115.700 0.044 0.000 2.425 9 S HA 0.102 4.573 4.470 0.001 0.000 0.225 9 S C 0.862 175.484 174.600 0.036 0.000 1.024 9 S CA 0.385 58.609 58.200 0.041 0.000 0.951 9 S CB -0.496 62.717 63.200 0.021 0.000 0.796 9 S HN 0.431 nan 8.310 nan 0.000 0.498 10 S N 0.257 115.974 115.700 0.029 0.000 2.549 10 S HA 0.701 5.171 4.470 0.001 0.000 0.280 10 S C -1.252 173.369 174.600 0.034 0.000 1.109 10 S CA -0.774 57.446 58.200 0.034 0.000 0.905 10 S CB 1.948 65.159 63.200 0.020 0.000 1.081 10 S HN 0.346 nan 8.310 nan 0.000 0.477 11 L N 1.711 122.959 121.223 0.041 0.000 2.385 11 L HA 0.540 4.881 4.340 0.001 0.000 0.273 11 L C -0.611 176.290 176.870 0.052 0.000 0.990 11 L CA -0.340 54.518 54.840 0.030 0.000 0.821 11 L CB 2.290 44.351 42.059 0.004 0.000 1.279 11 L HN 0.566 nan 8.230 nan 0.000 0.412 12 T N 3.307 117.898 114.554 0.061 0.000 2.767 12 T HA 0.571 4.922 4.350 0.001 0.000 0.284 12 T C -0.478 174.260 174.700 0.062 0.000 0.973 12 T CA -0.339 61.821 62.100 0.100 0.000 0.996 12 T CB 1.224 70.176 68.868 0.140 0.000 0.927 12 T HN 0.393 nan 8.240 nan 0.000 0.456 13 V N 1.574 121.520 119.914 0.052 0.000 3.102 13 V HA 0.974 5.094 4.120 0.001 0.000 0.312 13 V C -0.394 175.706 176.094 0.010 0.000 1.135 13 V CA -1.060 61.249 62.300 0.016 0.000 1.022 13 V CB 2.079 33.898 31.823 -0.006 0.000 1.056 13 V HN 0.856 nan 8.190 nan 0.000 0.436 14 T N 0.179 114.728 114.554 -0.008 0.000 2.907 14 T HA 0.871 5.221 4.350 0.001 0.000 0.292 14 T C 0.145 174.830 174.700 -0.024 0.000 1.043 14 T CA -0.136 61.954 62.100 -0.016 0.000 1.003 14 T CB 1.519 70.375 68.868 -0.020 0.000 1.084 14 T HN 1.757 nan 8.240 nan 0.000 0.483 15 A N 0.652 123.457 122.820 -0.024 0.000 2.520 15 A HA 0.537 4.857 4.320 0.001 0.000 0.235 15 A C 1.684 179.246 177.584 -0.036 0.000 1.065 15 A CA 0.457 52.476 52.037 -0.029 0.000 0.764 15 A CB -1.185 17.802 19.000 -0.021 0.000 1.002 15 A HN 2.312 nan 8.150 nan 0.000 0.502 16 G N 0.672 109.444 108.800 -0.047 0.000 2.234 16 G HA2 -0.235 3.726 3.960 0.001 0.000 0.260 16 G HA3 -0.235 3.726 3.960 0.001 0.000 0.260 16 G C 0.179 175.046 174.900 -0.056 0.000 0.987 16 G CA 0.648 45.718 45.100 -0.050 0.000 0.625 16 G HN 0.918 nan 8.290 nan 0.000 0.532 17 E N 0.570 120.736 120.200 -0.057 0.000 2.390 17 E HA 0.352 4.702 4.350 0.001 0.000 0.261 17 E C 0.422 176.970 176.600 -0.086 0.000 1.076 17 E CA -0.254 56.109 56.400 -0.061 0.000 0.905 17 E CB 0.648 30.317 29.700 -0.052 0.000 0.984 17 E HN 0.301 nan 8.360 nan 0.000 0.427 18 K N 2.406 122.756 120.400 -0.083 0.000 2.312 18 K HA 0.183 4.503 4.320 0.001 0.000 0.287 18 K C -0.532 176.002 176.600 -0.109 0.000 1.062 18 K CA -0.424 55.801 56.287 -0.104 0.000 0.934 18 K CB 0.534 32.983 32.500 -0.085 0.000 1.027 18 K HN 0.330 nan 8.250 nan 0.000 0.478 19 V N 0.814 120.641 119.914 -0.145 0.000 2.994 19 V HA 0.742 4.862 4.120 0.001 0.000 0.318 19 V C -0.864 175.138 176.094 -0.154 0.000 1.085 19 V CA -0.475 61.742 62.300 -0.138 0.000 0.998 19 V CB 1.932 33.658 31.823 -0.162 0.000 1.063 19 V HN 0.831 nan 8.190 nan 0.000 0.447 20 T N 3.646 118.124 114.554 -0.126 0.000 3.172 20 T HA 0.655 5.005 4.350 0.001 0.000 0.320 20 T C -0.615 174.032 174.700 -0.088 0.000 1.085 20 T CA -0.514 61.518 62.100 -0.114 0.000 1.052 20 T CB 1.295 70.121 68.868 -0.069 0.000 1.107 20 T HN 1.272 nan 8.240 nan 0.000 0.458 21 M N 0.237 119.782 119.600 -0.092 0.000 2.457 21 M HA 0.797 5.278 4.480 0.001 0.000 0.300 21 M C -1.086 175.285 176.300 0.119 0.000 1.141 21 M CA -0.774 54.527 55.300 0.001 0.000 0.901 21 M CB 2.342 34.929 32.600 -0.021 0.000 1.687 21 M HN 0.338 nan 8.290 nan 0.000 0.449 22 S N 1.202 117.010 115.700 0.181 0.000 2.616 22 S HA 0.609 5.080 4.470 0.001 0.000 0.277 22 S C -1.008 173.809 174.600 0.361 0.000 1.234 22 S CA -0.602 57.751 58.200 0.255 0.000 1.028 22 S CB 1.407 64.703 63.200 0.160 0.000 0.988 22 S HN 0.783 nan 8.310 nan 0.000 0.522 23 c N 3.553 122.376 118.600 0.371 0.000 2.571 23 c HA 0.631 5.202 4.570 0.001 0.000 0.343 23 c C -0.986 173.252 174.090 0.248 0.000 1.082 23 c CA -0.825 55.670 56.329 0.277 0.000 1.339 23 c CB -0.459 42.160 42.510 0.183 0.000 1.893 23 c HN 0.853 nan 8.230 nan 0.000 0.445 24 K N 2.894 123.399 120.400 0.174 0.000 2.138 24 K HA 0.714 5.034 4.320 0.001 0.000 0.263 24 K C -0.134 176.559 176.600 0.154 0.000 0.965 24 K CA 0.039 56.416 56.287 0.150 0.000 0.868 24 K CB 1.673 34.229 32.500 0.094 0.000 1.083 24 K HN 0.786 nan 8.250 nan 0.000 0.443 25 S N -0.201 115.606 115.700 0.179 0.000 2.503 25 S HA 0.237 4.708 4.470 0.001 0.000 0.301 25 S C 0.698 175.366 174.600 0.113 0.000 1.087 25 S CA -0.538 57.752 58.200 0.150 0.000 1.042 25 S CB 1.658 64.977 63.200 0.198 0.000 1.043 25 S HN 0.530 nan 8.310 nan 0.000 0.489 26 S N 1.816 117.569 115.700 0.090 0.000 2.423 26 S HA -0.025 4.446 4.470 0.001 0.000 0.231 26 S C 0.389 175.036 174.600 0.078 0.000 1.014 26 S CA 0.576 58.820 58.200 0.073 0.000 0.965 26 S CB -0.512 62.726 63.200 0.063 0.000 0.785 26 S HN 0.774 nan 8.310 nan 0.000 0.495 27 Q N 0.961 120.821 119.800 0.101 0.000 2.387 27 Q HA 0.603 4.943 4.340 0.001 0.000 0.273 27 Q C -0.542 175.531 176.000 0.123 0.000 1.089 27 Q CA -0.352 55.515 55.803 0.106 0.000 0.824 27 Q CB 1.958 30.772 28.738 0.126 0.000 1.367 27 Q HN 0.217 nan 8.270 nan 0.000 0.443 28 S N 1.081 116.839 115.700 0.097 0.000 2.558 28 S HA 0.074 4.545 4.470 0.001 0.000 0.288 28 S C 0.351 174.953 174.600 0.003 0.000 1.318 28 S CA -0.024 58.233 58.200 0.096 0.000 1.056 28 S CB 0.174 63.415 63.200 0.069 0.000 0.853 28 S HN 0.611 nan 8.310 nan 0.000 0.505 29 L N 4.297 125.533 121.223 0.023 0.000 2.700 29 L HA 0.312 4.653 4.340 0.001 0.000 0.234 29 L C 0.196 176.757 176.870 -0.515 0.000 1.156 29 L CA -0.318 54.349 54.840 -0.288 0.000 0.946 29 L CB -0.228 41.793 42.059 -0.063 0.000 1.216 29 L HN 0.586 nan 8.230 nan 0.000 0.493 30 F N 2.763 122.441 119.950 -0.452 0.000 2.519 30 F HA 0.093 4.621 4.527 0.000 0.000 0.375 30 F C 0.792 176.308 175.800 -0.473 0.000 1.084 30 F CA -0.814 57.009 58.000 -0.296 0.000 1.147 30 F CB 0.058 38.984 39.000 -0.124 0.000 1.088 30 F HN 0.012 nan 8.300 nan 0.000 0.555 31 N N 3.974 122.727 118.700 0.089 0.000 2.469 31 N HA 0.030 4.770 4.740 0.001 0.000 0.239 31 N C 0.556 176.264 175.510 0.331 0.000 1.053 31 N CA 0.122 53.243 53.050 0.118 0.000 0.937 31 N CB 0.884 39.077 38.487 -0.491 0.000 1.163 31 N HN 0.571 nan 8.380 nan 0.000 0.509 32 S N 1.988 117.858 115.700 0.284 0.000 2.462 32 S HA -0.105 4.365 4.470 0.001 0.000 0.243 32 S C 1.647 176.327 174.600 0.132 0.000 1.003 32 S CA 1.288 59.596 58.200 0.179 0.000 0.970 32 S CB -0.071 63.107 63.200 -0.036 0.000 0.762 32 S HN 0.750 nan 8.310 nan 0.000 0.510 33 G N 0.830 109.670 108.800 0.067 0.000 2.453 33 G HA2 -0.015 3.945 3.960 0.001 0.000 0.215 33 G HA3 -0.015 3.945 3.960 0.001 0.000 0.215 33 G C 1.395 176.307 174.900 0.020 0.000 1.147 33 G CA 0.152 45.266 45.100 0.023 0.000 0.802 33 G HN 0.301 nan 8.290 nan 0.000 0.535 34 K N -0.316 120.091 120.400 0.012 0.000 2.361 34 K HA 0.088 4.408 4.320 0.001 0.000 0.194 34 K C 0.756 177.317 176.600 -0.065 0.000 1.032 34 K CA -0.203 56.061 56.287 -0.038 0.000 1.048 34 K CB 0.433 32.907 32.500 -0.044 0.000 0.842 34 K HN -0.026 nan 8.250 nan 0.000 0.526 35 R N 0.513 121.043 120.500 0.050 0.000 3.953 35 R HA -0.133 4.207 4.340 0.001 0.000 0.340 35 R C -0.312 175.745 176.300 -0.405 0.000 1.195 35 R CA 0.851 56.978 56.100 0.045 0.000 0.929 35 R CB -2.066 28.267 30.300 0.055 0.000 1.402 35 R HN 0.124 nan 8.270 nan 0.000 0.540 36 K N 1.362 121.556 120.400 -0.343 0.000 2.118 36 K HA 0.343 4.663 4.320 0.001 0.000 0.254 36 K C 0.445 176.869 176.600 -0.292 0.000 0.961 36 K CA -0.781 55.251 56.287 -0.425 0.000 0.876 36 K CB 1.099 33.150 32.500 -0.749 0.000 1.077 36 K HN 0.012 nan 8.250 nan 0.000 0.440 37 N N 1.600 120.149 118.700 -0.252 0.000 2.458 37 N HA 0.150 4.890 4.740 0.001 0.000 0.270 37 N C -0.636 174.904 175.510 0.049 0.000 1.102 37 N CA -0.096 52.917 53.050 -0.062 0.000 0.967 37 N CB 0.396 38.923 38.487 0.066 0.000 1.078 37 N HN 0.230 nan 8.380 nan 0.000 0.471 38 F N 2.730 122.605 119.950 -0.125 0.000 2.606 38 F HA 0.260 4.787 4.527 0.000 0.000 0.347 38 F C 0.314 176.057 175.800 -0.095 0.000 1.207 38 F CA -0.472 57.545 58.000 0.027 0.000 1.306 38 F CB -0.220 38.862 39.000 0.137 0.000 1.657 38 F HN 0.272 nan 8.300 nan 0.000 0.606 39 L N 1.147 122.241 121.223 -0.215 0.000 2.341 39 L HA 0.676 5.016 4.340 0.001 0.000 0.278 39 L C -0.335 176.355 176.870 -0.299 0.000 1.005 39 L CA 0.136 54.734 54.840 -0.403 0.000 0.818 39 L CB 1.650 43.171 42.059 -0.897 0.000 1.259 39 L HN 0.087 nan 8.230 nan 0.000 0.418 40 T N 3.233 117.620 114.554 -0.278 0.000 2.824 40 T HA 0.389 4.740 4.350 0.001 0.000 0.282 40 T C -1.227 173.310 174.700 -0.273 0.000 0.993 40 T CA -0.079 61.883 62.100 -0.230 0.000 0.967 40 T CB 0.688 69.457 68.868 -0.165 0.000 0.960 40 T HN 0.496 nan 8.240 nan 0.000 0.441 41 W N 2.503 123.699 121.300 -0.173 0.000 2.365 41 W HA 0.605 5.265 4.660 0.000 0.000 0.316 41 W C -0.672 175.708 176.519 -0.230 0.000 1.164 41 W CA -0.468 56.856 57.345 -0.036 0.000 1.204 41 W CB 0.788 30.250 29.460 0.003 0.000 1.213 41 W HN 0.590 nan 8.180 nan 0.000 0.539 42 Y N 0.971 121.512 120.300 0.402 0.000 2.576 42 Y HA 0.399 4.950 4.550 0.001 0.000 0.346 42 Y C 0.144 176.179 175.900 0.224 0.000 1.018 42 Y CA -1.447 56.810 58.100 0.263 0.000 1.050 42 Y CB 1.848 40.492 38.460 0.306 0.000 1.280 42 Y HN 0.504 nan 8.280 nan 0.000 0.474 43 H N -0.555 118.563 119.070 0.080 0.000 2.946 43 H HA 0.759 5.315 4.556 0.001 0.000 0.365 43 H C -1.679 173.619 175.328 -0.050 0.000 1.197 43 H CA -1.154 54.752 56.048 -0.236 0.000 1.131 43 H CB 2.725 31.943 29.762 -0.907 0.000 1.849 43 H HN 0.609 nan 8.280 nan 0.000 0.555 44 Q N 1.990 121.734 119.800 -0.092 0.000 2.289 44 Q HA 0.354 4.695 4.340 0.001 0.000 0.270 44 Q C -1.722 174.190 176.000 -0.147 0.000 1.038 44 Q CA -0.975 54.807 55.803 -0.035 0.000 0.812 44 Q CB 2.394 31.222 28.738 0.150 0.000 1.300 44 Q HN 0.696 nan 8.270 nan 0.000 0.427 45 K N 3.670 123.985 120.400 -0.141 0.000 2.203 45 K HA 0.501 4.821 4.320 0.001 0.000 0.251 45 K C -2.471 174.098 176.600 -0.051 0.000 0.944 45 K CA -2.124 54.090 56.287 -0.122 0.000 0.829 45 K CB 1.710 34.127 32.500 -0.138 0.000 1.125 45 K HN 0.511 nan 8.250 nan 0.000 0.430 46 P HA -0.170 nan 4.420 nan 0.000 0.258 46 P C 0.542 177.835 177.300 -0.011 0.000 1.172 46 P CA 1.209 64.304 63.100 -0.010 0.000 0.762 46 P CB 0.467 32.166 31.700 -0.001 0.000 0.764 47 G N 3.119 111.915 108.800 -0.008 0.000 2.490 47 G HA2 -0.218 3.742 3.960 0.001 0.000 0.214 47 G HA3 -0.218 3.742 3.960 0.001 0.000 0.214 47 G C 0.141 175.033 174.900 -0.012 0.000 1.151 47 G CA -0.284 44.811 45.100 -0.009 0.000 0.684 47 G HN 0.573 nan 8.290 nan 0.000 0.518 48 Q N 2.421 122.213 119.800 -0.015 0.000 2.368 48 Q HA 0.472 4.813 4.340 0.001 0.000 0.237 48 Q C -1.971 174.022 176.000 -0.011 0.000 0.987 48 Q CA -1.297 54.498 55.803 -0.013 0.000 0.896 48 Q CB 1.082 29.811 28.738 -0.015 0.000 1.241 48 Q HN 0.383 nan 8.270 nan 0.000 0.485 49 P HA 0.098 nan 4.420 nan 0.000 0.272 49 P C -2.545 174.770 177.300 0.025 0.000 1.240 49 P CA -1.158 61.937 63.100 -0.008 0.000 0.791 49 P CB -0.300 31.397 31.700 -0.004 0.000 0.978 50 P HA 0.116 nan 4.420 nan 0.000 0.269 50 P C -0.248 177.169 177.300 0.195 0.000 1.217 50 P CA 0.436 63.617 63.100 0.135 0.000 0.783 50 P CB 0.354 32.085 31.700 0.052 0.000 0.898 51 K N 1.880 122.450 120.400 0.282 0.000 2.443 51 K HA 0.400 4.720 4.320 0.001 0.000 0.252 51 K C -1.069 175.627 176.600 0.161 0.000 0.933 51 K CA -0.837 55.566 56.287 0.193 0.000 0.792 51 K CB 1.145 33.755 32.500 0.183 0.000 1.185 51 K HN 0.369 nan 8.250 nan 0.000 0.425 52 L N 5.293 126.531 121.223 0.026 0.000 2.367 52 L HA 0.079 4.419 4.340 0.001 0.000 0.275 52 L C -0.071 176.663 176.870 -0.227 0.000 1.129 52 L CA -0.275 54.425 54.840 -0.234 0.000 0.839 52 L CB 0.617 42.549 42.059 -0.213 0.000 1.133 52 L HN 0.788 nan 8.230 nan 0.000 0.453 53 L N 5.787 126.846 121.223 -0.274 0.000 2.519 53 L HA 0.417 4.757 4.340 0.001 0.000 0.194 53 L C 0.113 176.880 176.870 -0.171 0.000 1.072 53 L CA 0.722 55.388 54.840 -0.290 0.000 0.845 53 L CB 0.172 41.999 42.059 -0.387 0.000 1.138 53 L HN 0.436 nan 8.230 nan 0.000 0.487 54 I N -0.913 119.606 120.570 -0.085 0.000 2.656 54 I HA 0.270 4.441 4.170 0.001 0.000 0.292 54 I C -1.369 174.711 176.117 -0.061 0.000 1.144 54 I CA -0.859 60.389 61.300 -0.085 0.000 1.038 54 I CB 2.368 40.372 38.000 0.007 0.000 1.244 54 I HN 0.045 nan 8.210 nan 0.000 0.420 55 Y N 2.729 122.876 120.300 -0.255 0.000 2.562 55 Y HA 0.624 5.174 4.550 0.000 0.000 0.343 55 Y C -0.872 174.845 175.900 -0.304 0.000 1.025 55 Y CA -1.790 56.083 58.100 -0.378 0.000 1.082 55 Y CB 0.739 38.816 38.460 -0.639 0.000 1.264 55 Y HN 0.595 nan 8.280 nan 0.000 0.478 56 W N 1.209 122.388 121.300 -0.202 0.000 4.706 56 W HA -0.224 4.437 4.660 0.000 0.000 0.366 56 W C 1.096 177.484 176.519 -0.218 0.000 1.382 56 W CA 1.840 59.007 57.345 -0.297 0.000 0.832 56 W CB -2.081 27.208 29.460 -0.285 0.000 2.504 56 W HN 1.613 nan 8.180 nan 0.000 1.403 57 A N -2.335 120.489 122.820 0.007 0.000 4.320 57 A HA -0.377 3.943 4.320 0.001 0.000 0.253 57 A C 1.624 179.287 177.584 0.131 0.000 0.699 57 A CA 3.794 55.883 52.037 0.086 0.000 1.188 57 A CB -1.870 17.231 19.000 0.168 0.000 1.126 57 A HN 1.571 nan 8.150 nan 0.000 0.699 58 S N -3.250 112.458 115.700 0.014 0.000 2.800 58 S HA 0.404 4.874 4.470 0.001 0.000 0.266 58 S C 0.144 174.656 174.600 -0.147 0.000 1.029 58 S CA 0.775 58.957 58.200 -0.029 0.000 1.302 58 S CB 0.094 63.298 63.200 0.008 0.000 1.212 58 S HN 0.879 nan 8.310 nan 0.000 0.683 59 T N 3.033 117.381 114.554 -0.343 0.000 2.795 59 T HA 0.466 4.816 4.350 0.001 0.000 0.282 59 T C -0.403 173.914 174.700 -0.638 0.000 0.980 59 T CA -0.442 61.346 62.100 -0.521 0.000 1.012 59 T CB 1.523 69.938 68.868 -0.755 0.000 0.936 59 T HN 0.268 nan 8.240 nan 0.000 0.457 60 R N 2.500 122.796 120.500 -0.340 0.000 2.308 60 R HA 0.182 4.522 4.340 0.001 0.000 0.305 60 R C 0.338 176.566 176.300 -0.121 0.000 1.053 60 R CA -0.504 55.480 56.100 -0.194 0.000 0.957 60 R CB 0.557 30.801 30.300 -0.094 0.000 1.022 60 R HN 0.582 nan 8.270 nan 0.000 0.461 61 E N 1.150 121.326 120.200 -0.039 0.000 2.409 61 E HA 0.005 4.356 4.350 0.001 0.000 0.257 61 E C -0.542 176.052 176.600 -0.011 0.000 1.150 61 E CA 0.207 56.636 56.400 0.047 0.000 0.942 61 E CB 0.983 30.679 29.700 -0.007 0.000 0.979 61 E HN 0.695 nan 8.360 nan 0.000 0.447 62 S N -0.287 115.408 115.700 -0.008 0.000 2.513 62 S HA 0.522 4.992 4.470 0.001 0.000 0.276 62 S C 0.877 175.462 174.600 -0.025 0.000 1.254 62 S CA -0.021 58.170 58.200 -0.015 0.000 1.053 62 S CB 1.334 64.527 63.200 -0.010 0.000 0.958 62 S HN 0.734 nan 8.310 nan 0.000 0.491 63 G N 1.313 110.102 108.800 -0.019 0.000 2.195 63 G HA2 -0.214 3.746 3.960 0.001 0.000 0.224 63 G HA3 -0.214 3.746 3.960 0.001 0.000 0.224 63 G C -0.083 174.802 174.900 -0.025 0.000 0.990 63 G CA -0.183 44.907 45.100 -0.016 0.000 0.639 63 G HN 1.028 nan 8.290 nan 0.000 0.514 64 V N 3.797 123.682 119.914 -0.047 0.000 2.461 64 V HA 0.437 4.557 4.120 0.001 0.000 0.275 64 V C -1.229 174.878 176.094 0.021 0.000 1.047 64 V CA -1.401 60.848 62.300 -0.084 0.000 0.955 64 V CB 1.279 32.998 31.823 -0.174 0.000 0.988 64 V HN 0.217 nan 8.190 nan 0.000 0.471 65 P HA -0.017 nan 4.420 nan 0.000 0.265 65 P C 0.563 177.986 177.300 0.205 0.000 1.187 65 P CA 0.066 63.270 63.100 0.173 0.000 0.766 65 P CB 0.680 32.523 31.700 0.239 0.000 0.820 66 D N 2.209 122.667 120.400 0.096 0.000 2.280 66 D HA -0.194 4.446 4.640 0.001 0.000 0.206 66 D C 1.485 177.799 176.300 0.024 0.000 0.988 66 D CA 1.258 55.287 54.000 0.048 0.000 0.886 66 D CB 0.118 40.929 40.800 0.018 0.000 0.914 66 D HN 0.388 nan 8.370 nan 0.000 0.473 67 R N -1.326 119.173 120.500 -0.002 0.000 2.275 67 R HA 0.071 4.412 4.340 0.001 0.000 0.199 67 R C 0.341 176.457 176.300 -0.306 0.000 0.989 67 R CA -0.101 55.888 56.100 -0.185 0.000 1.016 67 R CB 0.052 30.147 30.300 -0.343 0.000 0.918 67 R HN 0.096 nan 8.270 nan 0.000 0.473 68 F N 0.892 120.791 119.950 -0.085 0.000 2.410 68 F HA 0.212 4.740 4.527 0.000 0.000 0.348 68 F C 0.672 176.395 175.800 -0.127 0.000 1.106 68 F CA -0.248 57.680 58.000 -0.120 0.000 1.163 68 F CB 1.504 40.435 39.000 -0.116 0.000 1.129 68 F HN -0.196 nan 8.300 nan 0.000 0.516 69 S N 2.336 118.024 115.700 -0.020 0.000 2.536 69 S HA 0.863 5.333 4.470 0.001 0.000 0.287 69 S C -0.513 174.027 174.600 -0.101 0.000 1.101 69 S CA -0.493 57.675 58.200 -0.053 0.000 0.950 69 S CB 1.452 64.607 63.200 -0.074 0.000 1.056 69 S HN 0.901 nan 8.310 nan 0.000 0.481 70 G N 1.415 110.174 108.800 -0.069 0.000 2.482 70 G HA2 0.737 4.697 3.960 0.001 0.000 0.317 70 G HA3 0.737 4.697 3.960 0.001 0.000 0.317 70 G C -0.768 174.164 174.900 0.055 0.000 1.241 70 G CA -0.369 44.703 45.100 -0.046 0.000 0.967 70 G HN 1.499 nan 8.290 nan 0.000 0.482 71 S N -0.620 115.163 115.700 0.139 0.000 2.611 71 S HA 0.935 5.405 4.470 0.001 0.000 0.268 71 S C -0.212 174.525 174.600 0.228 0.000 1.156 71 S CA 0.205 58.494 58.200 0.149 0.000 0.817 71 S CB 1.552 64.788 63.200 0.061 0.000 1.122 71 S HN 2.656 nan 8.310 nan 0.000 0.466 72 G N 0.046 108.945 108.800 0.165 0.000 2.353 72 G HA2 0.454 4.414 3.960 0.001 0.000 0.424 72 G HA3 0.454 4.414 3.960 0.001 0.000 0.424 72 G C -0.990 173.899 174.900 -0.019 0.000 1.320 72 G CA -0.147 44.967 45.100 0.023 0.000 0.995 72 G HN 1.581 nan 8.290 nan 0.000 0.580 73 S N -1.195 114.294 115.700 -0.352 0.000 2.543 73 S HA 0.816 5.286 4.470 0.001 0.000 0.274 73 S C 0.870 175.241 174.600 -0.381 0.000 1.149 73 S CA 1.118 59.187 58.200 -0.218 0.000 0.866 73 S CB 1.199 64.390 63.200 -0.016 0.000 1.111 73 S HN 2.842 nan 8.310 nan 0.000 0.457 74 G N 2.168 110.915 108.800 -0.090 0.000 4.026 74 G HA2 -0.316 3.644 3.960 0.001 0.000 0.309 74 G HA3 -0.316 3.644 3.960 0.001 0.000 0.309 74 G C 0.785 175.619 174.900 -0.109 0.000 1.411 74 G CA 1.067 46.155 45.100 -0.019 0.000 1.037 74 G HN 0.895 nan 8.290 nan 0.000 0.687 75 T N 1.093 115.480 114.554 -0.277 0.000 2.959 75 T HA 0.378 4.728 4.350 0.001 0.000 0.254 75 T C -0.386 174.147 174.700 -0.279 0.000 1.003 75 T CA 0.937 62.945 62.100 -0.153 0.000 0.950 75 T CB 0.389 69.235 68.868 -0.036 0.000 1.090 75 T HN 0.462 nan 8.240 nan 0.000 0.503 76 D N 0.912 120.985 120.400 -0.545 0.000 2.481 76 D HA 0.535 5.176 4.640 0.001 0.000 0.246 76 D C -1.212 174.781 176.300 -0.511 0.000 1.109 76 D CA -0.285 53.523 54.000 -0.319 0.000 0.845 76 D CB 1.017 41.723 40.800 -0.158 0.000 1.160 76 D HN 0.080 nan 8.370 nan 0.000 0.534 77 F N 0.834 120.866 119.950 0.137 0.000 2.546 77 F HA 0.657 5.184 4.527 0.000 0.000 0.320 77 F C 0.402 176.387 175.800 0.308 0.000 1.076 77 F CA -0.745 57.383 58.000 0.212 0.000 0.928 77 F CB 2.265 41.394 39.000 0.214 0.000 1.189 77 F HN 0.088 nan 8.300 nan 0.000 0.465 78 T N 0.623 115.441 114.554 0.441 0.000 2.916 78 T HA 0.694 5.044 4.350 0.001 0.000 0.305 78 T C -1.597 173.111 174.700 0.013 0.000 1.119 78 T CA -0.747 61.505 62.100 0.253 0.000 1.008 78 T CB 1.909 70.839 68.868 0.105 0.000 1.129 78 T HN 0.557 nan 8.240 nan 0.000 0.480 79 L N 1.470 122.495 121.223 -0.329 0.000 2.329 79 L HA 0.823 5.164 4.340 0.001 0.000 0.279 79 L C -0.685 175.970 176.870 -0.358 0.000 1.014 79 L CA 0.119 54.585 54.840 -0.624 0.000 0.814 79 L CB 2.075 43.350 42.059 -1.306 0.000 1.257 79 L HN 0.951 nan 8.230 nan 0.000 0.424 80 T N 5.984 120.371 114.554 -0.278 0.000 2.861 80 T HA 0.615 4.965 4.350 0.001 0.000 0.287 80 T C -0.562 173.958 174.700 -0.299 0.000 1.003 80 T CA -0.185 61.772 62.100 -0.238 0.000 0.977 80 T CB 1.144 69.912 68.868 -0.167 0.000 0.996 80 T HN 0.439 nan 8.240 nan 0.000 0.448 81 I N 3.057 123.418 120.570 -0.348 0.000 2.382 81 I HA 0.225 4.395 4.170 0.001 0.000 0.285 81 I C 1.671 177.591 176.117 -0.327 0.000 1.007 81 I CA -0.667 60.334 61.300 -0.499 0.000 1.142 81 I CB 1.879 39.546 38.000 -0.555 0.000 1.289 81 I HN 0.799 nan 8.210 nan 0.000 0.453 82 T N -0.021 114.369 114.554 -0.274 0.000 3.023 82 T HA -0.026 4.325 4.350 0.001 0.000 0.266 82 T C 0.910 175.518 174.700 -0.153 0.000 1.093 82 T CA 0.350 62.342 62.100 -0.180 0.000 1.129 82 T CB 0.137 68.924 68.868 -0.136 0.000 0.899 82 T HN 0.429 nan 8.240 nan 0.000 0.491 83 S N 1.094 116.691 115.700 -0.172 0.000 2.293 83 S HA 0.448 4.919 4.470 0.001 0.000 0.154 83 S C -0.460 174.057 174.600 -0.139 0.000 1.602 83 S CA -0.738 57.389 58.200 -0.123 0.000 1.260 83 S CB 0.512 63.655 63.200 -0.095 0.000 1.270 83 S HN 0.444 nan 8.310 nan 0.000 0.416 84 V N 4.673 124.501 119.914 -0.144 0.000 2.694 84 V HA 0.332 4.453 4.120 0.001 0.000 0.306 84 V C -0.412 175.642 176.094 -0.067 0.000 1.054 84 V CA 0.892 63.113 62.300 -0.132 0.000 1.161 84 V CB 1.043 32.794 31.823 -0.120 0.000 0.916 84 V HN 0.767 nan 8.190 nan 0.000 0.490 85 Q N 4.294 124.075 119.800 -0.032 0.000 2.378 85 Q HA 0.597 4.937 4.340 0.001 0.000 0.276 85 Q C 0.934 176.952 176.000 0.030 0.000 1.083 85 Q CA -0.010 55.792 55.803 -0.000 0.000 0.856 85 Q CB 1.836 30.582 28.738 0.014 0.000 1.383 85 Q HN 0.836 nan 8.270 nan 0.000 0.458 86 A N 0.920 123.757 122.820 0.027 0.000 1.933 86 A HA -0.210 4.111 4.320 0.001 0.000 0.218 86 A C 1.294 178.915 177.584 0.060 0.000 1.175 86 A CA 1.998 54.055 52.037 0.034 0.000 0.628 86 A CB -0.409 18.602 19.000 0.018 0.000 0.814 86 A HN 0.772 nan 8.150 nan 0.000 0.444 87 E N 0.213 120.457 120.200 0.074 0.000 2.526 87 E HA -0.043 4.307 4.350 0.001 0.000 0.198 87 E C -0.024 176.679 176.600 0.172 0.000 1.091 87 E CA 0.895 57.353 56.400 0.097 0.000 0.880 87 E CB -0.180 29.574 29.700 0.090 0.000 0.873 87 E HN 0.447 nan 8.360 nan 0.000 0.527 88 D N 0.421 120.947 120.400 0.209 0.000 2.349 88 D HA 0.094 4.734 4.640 0.001 0.000 0.214 88 D C -0.080 176.431 176.300 0.352 0.000 1.063 88 D CA 0.048 54.269 54.000 0.368 0.000 0.847 88 D CB 0.186 41.173 40.800 0.311 0.000 0.933 88 D HN 0.251 nan 8.370 nan 0.000 0.513 89 L N 1.146 122.485 121.223 0.193 0.000 2.456 89 L HA 0.448 4.788 4.340 0.001 0.000 0.277 89 L C 0.450 177.390 176.870 0.116 0.000 1.124 89 L CA -0.143 54.797 54.840 0.167 0.000 0.880 89 L CB 0.389 42.504 42.059 0.093 0.000 1.192 89 L HN -0.066 nan 8.230 nan 0.000 0.463 90 A N 4.381 127.302 122.820 0.169 0.000 2.467 90 A HA 0.690 5.011 4.320 0.001 0.000 0.301 90 A C -1.146 176.470 177.584 0.054 0.000 1.126 90 A CA -0.681 51.340 52.037 -0.026 0.000 0.632 90 A CB 0.836 19.622 19.000 -0.356 0.000 1.331 90 A HN 0.437 nan 8.150 nan 0.000 0.482 91 I N 0.559 121.063 120.570 -0.110 0.000 2.385 91 I HA 0.406 4.577 4.170 0.001 0.000 0.294 91 I C -1.237 174.682 176.117 -0.329 0.000 0.988 91 I CA -0.334 60.871 61.300 -0.158 0.000 1.265 91 I CB 1.031 38.819 38.000 -0.355 0.000 1.388 91 I HN 0.553 nan 8.210 nan 0.000 0.480 92 Y N 5.191 125.394 120.300 -0.162 0.000 2.341 92 Y HA 0.494 5.044 4.550 0.001 0.000 0.337 92 Y C -0.677 175.232 175.900 0.014 0.000 1.014 92 Y CA -0.475 57.669 58.100 0.074 0.000 1.111 92 Y CB 1.226 39.810 38.460 0.208 0.000 1.194 92 Y HN 0.301 nan 8.280 nan 0.000 0.462 93 Y N 1.351 121.942 120.300 0.485 0.000 2.499 93 Y HA 0.600 5.150 4.550 0.001 0.000 0.347 93 Y C -0.128 175.964 175.900 0.321 0.000 0.987 93 Y CA -1.500 56.825 58.100 0.375 0.000 1.044 93 Y CB 1.375 40.025 38.460 0.318 0.000 1.245 93 Y HN 0.661 nan 8.280 nan 0.000 0.461 94 c N 1.115 119.793 118.600 0.131 0.000 2.397 94 c HA 0.820 5.390 4.570 0.001 0.000 0.343 94 c C -0.632 173.372 174.090 -0.144 0.000 1.188 94 c CA -0.774 55.309 56.329 -0.410 0.000 1.992 94 c CB 1.408 43.341 42.510 -0.963 0.000 2.358 94 c HN 0.870 nan 8.230 nan 0.000 0.518 95 Q N 1.706 121.359 119.800 -0.245 0.000 2.359 95 Q HA 0.351 4.691 4.340 0.001 0.000 0.274 95 Q C -1.430 174.392 176.000 -0.297 0.000 1.074 95 Q CA -0.229 55.351 55.803 -0.372 0.000 0.810 95 Q CB 2.110 30.592 28.738 -0.427 0.000 1.342 95 Q HN 0.951 nan 8.270 nan 0.000 0.427 96 N N 1.527 120.063 118.700 -0.275 0.000 2.472 96 N HA 0.107 4.848 4.740 0.001 0.000 0.277 96 N C -0.845 174.611 175.510 -0.090 0.000 1.081 96 N CA 0.259 53.237 53.050 -0.120 0.000 0.973 96 N CB 1.186 39.646 38.487 -0.046 0.000 1.105 96 N HN 0.679 nan 8.380 nan 0.000 0.470 97 D N 1.908 122.338 120.400 0.051 0.000 2.692 97 D HA 0.060 4.700 4.640 0.001 0.000 0.290 97 D C -0.107 176.348 176.300 0.259 0.000 1.455 97 D CA -0.268 53.792 54.000 0.101 0.000 0.796 97 D CB -0.220 40.650 40.800 0.116 0.000 1.131 97 D HN 0.573 nan 8.370 nan 0.000 0.467 98 Y N 0.985 121.325 120.300 0.068 0.000 2.301 98 Y HA 0.281 4.831 4.550 0.001 0.000 0.295 98 Y C 0.124 175.950 175.900 -0.124 0.000 1.119 98 Y CA 0.939 59.032 58.100 -0.012 0.000 1.162 98 Y CB 0.203 38.679 38.460 0.027 0.000 1.046 98 Y HN 0.002 nan 8.280 nan 0.000 0.538 99 S N -1.012 114.515 115.700 -0.288 0.000 2.556 99 S HA 0.377 4.847 4.470 0.001 0.000 0.271 99 S C -1.510 172.989 174.600 -0.169 0.000 1.135 99 S CA -0.884 57.087 58.200 -0.381 0.000 0.858 99 S CB 1.213 64.149 63.200 -0.441 0.000 1.114 99 S HN 0.349 nan 8.310 nan 0.000 0.468 100 H N 2.199 121.208 119.070 -0.102 0.000 2.707 100 H HA 0.384 4.940 4.556 0.001 0.000 0.359 100 H C -1.616 173.688 175.328 -0.040 0.000 1.113 100 H CA -0.801 55.214 56.048 -0.055 0.000 1.422 100 H CB 0.383 30.116 29.762 -0.049 0.000 1.443 100 H HN 0.542 nan 8.280 nan 0.000 0.591 101 P HA 0.001 nan 4.420 nan 0.000 0.269 101 P C -0.662 176.701 177.300 0.105 0.000 1.215 101 P CA -0.089 63.085 63.100 0.124 0.000 0.780 101 P CB 0.983 32.717 31.700 0.058 0.000 0.898 102 L N 2.003 123.299 121.223 0.123 0.000 2.319 102 L HA 0.307 4.647 4.340 0.001 0.000 0.280 102 L C 0.951 177.805 176.870 -0.027 0.000 1.099 102 L CA -0.230 54.612 54.840 0.004 0.000 0.828 102 L CB 0.688 42.753 42.059 0.009 0.000 1.150 102 L HN 0.506 nan 8.230 nan 0.000 0.442 103 T N -0.629 113.851 114.554 -0.124 0.000 2.841 103 T HA 0.663 5.013 4.350 0.001 0.000 0.283 103 T C -0.600 173.972 174.700 -0.213 0.000 1.000 103 T CA -0.630 61.439 62.100 -0.052 0.000 0.977 103 T CB 1.402 70.272 68.868 0.002 0.000 0.979 103 T HN 0.098 nan 8.240 nan 0.000 0.446 104 F N 0.863 120.790 119.950 -0.038 0.000 2.492 104 F HA 0.681 5.209 4.527 0.001 0.000 0.327 104 F C 1.256 177.064 175.800 0.014 0.000 1.079 104 F CA -0.570 57.401 58.000 -0.049 0.000 0.967 104 F CB 1.534 40.438 39.000 -0.159 0.000 1.169 104 F HN 0.975 nan 8.300 nan 0.000 0.472 105 G N 0.316 109.256 108.800 0.232 0.000 2.651 105 G HA2 0.381 4.342 3.960 0.001 0.000 0.260 105 G HA3 0.381 4.342 3.960 0.001 0.000 0.260 105 G C 0.710 175.798 174.900 0.313 0.000 1.216 105 G CA -0.064 45.168 45.100 0.220 0.000 0.913 105 G HN 0.889 nan 8.290 nan 0.000 0.535 106 A N -0.900 122.069 122.820 0.247 0.000 2.014 106 A HA 0.507 4.828 4.320 0.001 0.000 0.218 106 A C 1.483 179.257 177.584 0.317 0.000 1.163 106 A CA 1.673 53.854 52.037 0.241 0.000 0.652 106 A CB -0.750 18.341 19.000 0.152 0.000 0.808 106 A HN 2.549 nan 8.150 nan 0.000 0.449 107 G N -2.786 106.182 108.800 0.281 0.000 2.640 107 G HA2 0.241 4.201 3.960 0.001 0.000 0.686 107 G HA3 0.241 4.201 3.960 0.001 0.000 0.686 107 G C -0.625 174.310 174.900 0.059 0.000 1.229 107 G CA -0.403 44.713 45.100 0.026 0.000 0.796 107 G HN 0.596 nan 8.290 nan 0.000 0.654 108 T N 1.714 116.304 114.554 0.061 0.000 2.809 108 T HA 0.571 4.922 4.350 0.001 0.000 0.284 108 T C 0.144 174.904 174.700 0.099 0.000 0.992 108 T CA -0.579 61.583 62.100 0.104 0.000 0.957 108 T CB 1.766 70.724 68.868 0.151 0.000 0.942 108 T HN 0.692 nan 8.240 nan 0.000 0.439 109 K N 3.851 124.295 120.400 0.074 0.000 2.183 109 K HA 0.520 4.840 4.320 0.001 0.000 0.274 109 K C -0.702 175.962 176.600 0.107 0.000 1.009 109 K CA -0.693 55.645 56.287 0.085 0.000 0.888 109 K CB 0.657 33.190 32.500 0.055 0.000 1.078 109 K HN 0.506 nan 8.250 nan 0.000 0.459 110 L N 3.867 125.177 121.223 0.146 0.000 2.307 110 L HA 0.378 4.719 4.340 0.001 0.000 0.282 110 L C -0.189 176.750 176.870 0.115 0.000 1.051 110 L CA -0.368 54.543 54.840 0.118 0.000 0.804 110 L CB 1.497 43.641 42.059 0.142 0.000 1.197 110 L HN 0.767 nan 8.230 nan 0.000 0.431 111 E N 1.954 122.222 120.200 0.113 0.000 2.369 111 E HA 0.499 4.849 4.350 0.001 0.000 0.270 111 E C -1.512 175.166 176.600 0.130 0.000 0.909 111 E CA -0.907 55.579 56.400 0.144 0.000 0.775 111 E CB 3.177 33.002 29.700 0.208 0.000 1.270 111 E HN 0.221 nan 8.360 nan 0.000 0.445 112 L N 1.753 123.048 121.223 0.121 0.000 2.322 112 L HA 0.375 4.716 4.340 0.001 0.000 0.279 112 L C -0.442 176.468 176.870 0.068 0.000 1.036 112 L CA -0.201 54.679 54.840 0.067 0.000 0.807 112 L CB 1.169 43.235 42.059 0.012 0.000 1.226 112 L HN 0.345 nan 8.230 nan 0.000 0.433 113 K N 3.079 123.492 120.400 0.022 0.000 2.218 113 K HA 0.534 4.854 4.320 0.001 0.000 0.276 113 K C -0.510 175.965 176.600 -0.208 0.000 1.022 113 K CA -0.393 55.870 56.287 -0.039 0.000 0.946 113 K CB 0.704 33.212 32.500 0.012 0.000 1.000 113 K HN 0.751 nan 8.250 nan 0.000 0.468 114 R N 1.488 121.710 120.500 -0.463 0.000 3.015 114 R HA 0.598 4.939 4.340 0.001 0.000 0.258 114 R C -1.476 174.609 176.300 -0.359 0.000 1.172 114 R CA -0.852 55.012 56.100 -0.394 0.000 1.003 114 R CB 0.124 30.167 30.300 -0.428 0.000 1.326 114 R HN 0.446 nan 8.270 nan 0.000 0.449 115 A N 0.402 123.096 122.820 -0.210 0.000 2.351 115 A HA 0.311 4.631 4.320 0.001 0.000 0.257 115 A C -0.550 177.058 177.584 0.040 0.000 1.087 115 A CA -0.467 51.535 52.037 -0.058 0.000 0.798 115 A CB -0.156 18.830 19.000 -0.024 0.000 1.033 115 A HN 0.652 nan 8.150 nan 0.000 0.488 116 D N 0.045 120.553 120.400 0.179 0.000 2.378 116 D HA 0.412 5.052 4.640 0.001 0.000 0.238 116 D C 0.070 176.505 176.300 0.226 0.000 1.180 116 D CA 1.370 55.560 54.000 0.316 0.000 0.895 116 D CB 0.919 41.880 40.800 0.267 0.000 1.192 116 D HN 0.745 nan 8.370 nan 0.000 0.438 117 A N 0.153 123.133 122.820 0.267 0.000 2.566 117 A HA 0.610 4.930 4.320 0.001 0.000 0.297 117 A C -1.130 176.515 177.584 0.101 0.000 1.059 117 A CA -0.602 51.532 52.037 0.162 0.000 0.691 117 A CB 1.722 20.823 19.000 0.167 0.000 1.282 117 A HN 0.573 nan 8.150 nan 0.000 0.401 118 A N 2.549 125.374 122.820 0.009 0.000 2.311 118 A HA 0.965 5.286 4.320 0.001 0.000 0.334 118 A C -2.656 174.893 177.584 -0.058 0.000 1.139 118 A CA -1.874 50.066 52.037 -0.160 0.000 0.830 118 A CB 0.607 19.558 19.000 -0.082 0.000 1.234 118 A HN 0.625 nan 8.150 nan 0.000 0.483 119 P HA 0.182 nan 4.420 nan 0.000 0.280 119 P C -0.540 176.794 177.300 0.057 0.000 1.244 119 P CA 0.128 63.264 63.100 0.060 0.000 0.784 119 P CB 0.734 32.395 31.700 -0.065 0.000 0.913 120 T N 3.041 117.661 114.554 0.109 0.000 2.855 120 T HA 0.179 4.529 4.350 0.001 0.000 0.290 120 T C 0.534 175.295 174.700 0.101 0.000 0.941 120 T CA -0.187 61.962 62.100 0.081 0.000 1.030 120 T CB -0.411 68.504 68.868 0.078 0.000 0.935 120 T HN 0.126 nan 8.240 nan 0.000 0.564 121 V N 3.988 123.937 119.914 0.059 0.000 2.555 121 V HA 0.394 4.515 4.120 0.001 0.000 0.286 121 V C 0.371 176.501 176.094 0.059 0.000 1.044 121 V CA -0.283 62.050 62.300 0.055 0.000 1.026 121 V CB 1.042 32.858 31.823 -0.011 0.000 0.981 121 V HN 0.900 nan 8.190 nan 0.000 0.480 122 S N 5.291 121.055 115.700 0.106 0.000 2.572 122 S HA 0.661 5.131 4.470 0.001 0.000 0.274 122 S C -0.680 173.901 174.600 -0.032 0.000 1.150 122 S CA -0.451 57.759 58.200 0.018 0.000 0.944 122 S CB 1.906 65.173 63.200 0.111 0.000 1.071 122 S HN 0.677 nan 8.310 nan 0.000 0.479 123 I N 2.237 122.660 120.570 -0.246 0.000 2.603 123 I HA 0.747 4.917 4.170 0.001 0.000 0.300 123 I C -1.931 173.919 176.117 -0.444 0.000 1.017 123 I CA -1.138 60.094 61.300 -0.113 0.000 1.098 123 I CB 1.117 39.169 38.000 0.087 0.000 1.279 123 I HN 0.615 nan 8.210 nan 0.000 0.437 124 F N 6.206 126.199 119.950 0.071 0.000 2.536 124 F HA 0.509 5.036 4.527 0.001 0.000 0.322 124 F C -2.253 173.402 175.800 -0.241 0.000 1.144 124 F CA -2.062 55.891 58.000 -0.078 0.000 0.924 124 F CB 1.307 40.298 39.000 -0.014 0.000 1.181 124 F HN 0.262 nan 8.300 nan 0.000 0.438 125 P HA -0.067 nan 4.420 nan 0.000 0.268 125 P C -2.317 174.834 177.300 -0.249 0.000 1.189 125 P CA -0.397 62.355 63.100 -0.580 0.000 0.771 125 P CB -0.129 31.198 31.700 -0.621 0.000 0.822 126 P HA -0.037 nan 4.420 nan 0.000 0.266 126 P C -0.307 176.886 177.300 -0.177 0.000 1.193 126 P CA 0.333 63.260 63.100 -0.288 0.000 0.770 126 P CB 0.260 31.670 31.700 -0.485 0.000 0.836 127 S N 1.014 116.638 115.700 -0.126 0.000 2.601 127 S HA 0.164 4.634 4.470 0.001 0.000 0.271 127 S C 1.436 175.993 174.600 -0.073 0.000 1.305 127 S CA -0.412 57.740 58.200 -0.079 0.000 1.022 127 S CB 0.423 63.584 63.200 -0.065 0.000 0.940 127 S HN 0.409 nan 8.310 nan 0.000 0.525 128 S N 1.457 117.130 115.700 -0.044 0.000 2.359 128 S HA -0.167 4.303 4.470 0.001 0.000 0.223 128 S C 1.795 176.375 174.600 -0.034 0.000 1.039 128 S CA 1.294 59.476 58.200 -0.030 0.000 1.042 128 S CB -0.709 62.483 63.200 -0.014 0.000 0.915 128 S HN 0.812 nan 8.310 nan 0.000 0.439 129 E N 0.996 121.176 120.200 -0.034 0.000 2.113 129 E HA -0.319 4.032 4.350 0.001 0.000 0.210 129 E C 2.278 178.853 176.600 -0.041 0.000 1.040 129 E CA 1.815 58.195 56.400 -0.033 0.000 0.847 129 E CB -0.330 29.349 29.700 -0.034 0.000 0.755 129 E HN 0.677 nan 8.360 nan 0.000 0.459 130 Q N 0.000 119.766 119.800 -0.058 0.000 2.020 130 Q HA -0.143 4.197 4.340 0.001 0.000 0.198 130 Q C 2.297 178.256 176.000 -0.069 0.000 0.974 130 Q CA 0.762 56.523 55.803 -0.071 0.000 0.829 130 Q CB -0.108 28.570 28.738 -0.099 0.000 0.894 130 Q HN 0.139 nan 8.270 nan 0.000 0.433 131 L N 0.793 121.968 121.223 -0.079 0.000 2.349 131 L HA -0.140 4.200 4.340 0.001 0.000 0.220 131 L C 1.965 178.821 176.870 -0.023 0.000 1.130 131 L CA 1.744 56.547 54.840 -0.063 0.000 0.791 131 L CB -0.613 41.406 42.059 -0.066 0.000 0.918 131 L HN 0.288 nan 8.230 nan 0.000 0.444 132 T N -1.956 112.584 114.554 -0.022 0.000 2.852 132 T HA -0.041 4.309 4.350 0.001 0.000 0.256 132 T C 1.462 176.154 174.700 -0.013 0.000 1.038 132 T CA 1.225 63.319 62.100 -0.010 0.000 1.141 132 T CB -0.078 68.783 68.868 -0.011 0.000 0.869 132 T HN 0.276 nan 8.240 nan 0.000 0.439 133 S N 0.817 116.504 115.700 -0.021 0.000 3.009 133 S HA 0.352 4.822 4.470 0.001 0.000 0.243 133 S C 1.717 176.305 174.600 -0.021 0.000 1.012 133 S CA 0.373 58.561 58.200 -0.021 0.000 1.113 133 S CB -0.813 62.372 63.200 -0.026 0.000 0.827 133 S HN 0.749 nan 8.310 nan 0.000 0.495 134 G N 0.430 109.222 108.800 -0.015 0.000 2.234 134 G HA2 -0.200 3.760 3.960 0.001 0.000 0.260 134 G HA3 -0.200 3.760 3.960 0.001 0.000 0.260 134 G C 0.287 175.178 174.900 -0.016 0.000 0.987 134 G CA -0.129 44.966 45.100 -0.009 0.000 0.625 134 G HN 0.929 nan 8.290 nan 0.000 0.532 135 G N -1.179 107.598 108.800 -0.039 0.000 2.816 135 G HA2 0.890 4.851 3.960 0.001 0.000 0.288 135 G HA3 0.890 4.851 3.960 0.001 0.000 0.288 135 G C -0.714 174.121 174.900 -0.108 0.000 1.334 135 G CA 0.066 45.132 45.100 -0.056 0.000 0.978 135 G HN 1.674 nan 8.290 nan 0.000 0.493 136 A N -0.025 122.708 122.820 -0.145 0.000 2.446 136 A HA 0.713 5.033 4.320 0.001 0.000 0.282 136 A C -0.542 176.890 177.584 -0.254 0.000 1.102 136 A CA -0.435 51.436 52.037 -0.277 0.000 0.737 136 A CB 1.315 20.074 19.000 -0.401 0.000 1.212 136 A HN 0.803 nan 8.150 nan 0.000 0.434 137 S N 1.305 116.860 115.700 -0.242 0.000 2.530 137 S HA 0.518 4.988 4.470 0.001 0.000 0.322 137 S C -0.274 174.205 174.600 -0.201 0.000 1.085 137 S CA -0.487 57.584 58.200 -0.216 0.000 1.096 137 S CB 1.378 64.476 63.200 -0.171 0.000 0.988 137 S HN 0.620 nan 8.310 nan 0.000 0.466 138 V N 4.298 124.090 119.914 -0.202 0.000 2.407 138 V HA 0.446 4.566 4.120 0.001 0.000 0.278 138 V C 0.018 176.124 176.094 0.020 0.000 1.037 138 V CA -0.489 61.788 62.300 -0.038 0.000 0.900 138 V CB 1.268 33.110 31.823 0.032 0.000 0.983 138 V HN 0.649 nan 8.190 nan 0.000 0.459 139 V N 3.922 123.930 119.914 0.158 0.000 2.715 139 V HA 0.588 4.708 4.120 0.001 0.000 0.310 139 V C -0.308 175.974 176.094 0.313 0.000 1.054 139 V CA -0.525 61.826 62.300 0.085 0.000 0.928 139 V CB 1.987 33.703 31.823 -0.178 0.000 1.007 139 V HN 1.023 nan 8.190 nan 0.000 0.437 140 c N 5.126 123.809 118.600 0.139 0.000 2.599 140 c HA 0.701 5.271 4.570 0.001 0.000 0.354 140 c C -1.088 172.982 174.090 -0.034 0.000 1.092 140 c CA -0.696 55.732 56.329 0.164 0.000 1.280 140 c CB -0.263 42.340 42.510 0.155 0.000 1.829 140 c HN 0.669 nan 8.230 nan 0.000 0.454 141 F N 5.607 125.705 119.950 0.246 0.000 2.397 141 F HA 0.715 5.242 4.527 0.001 0.000 0.331 141 F C 0.353 176.236 175.800 0.140 0.000 1.090 141 F CA -0.755 57.352 58.000 0.177 0.000 1.065 141 F CB 1.424 40.545 39.000 0.203 0.000 1.184 141 F HN 0.371 nan 8.300 nan 0.000 0.499 142 L N 3.508 124.939 121.223 0.347 0.000 2.427 142 L HA 0.454 4.794 4.340 0.001 0.000 0.264 142 L C -1.021 176.098 176.870 0.415 0.000 0.989 142 L CA -0.443 54.557 54.840 0.267 0.000 0.865 142 L CB 0.876 43.018 42.059 0.138 0.000 1.209 142 L HN 0.675 nan 8.230 nan 0.000 0.430 143 N N 2.649 121.549 118.700 0.333 0.000 2.459 143 N HA 0.365 5.105 4.740 0.001 0.000 0.288 143 N C -0.330 175.335 175.510 0.258 0.000 1.186 143 N CA -0.957 52.259 53.050 0.277 0.000 0.917 143 N CB 1.018 39.593 38.487 0.145 0.000 1.219 143 N HN 0.472 nan 8.380 nan 0.000 0.525 144 N N 0.885 119.645 118.700 0.100 0.000 2.667 144 N HA -0.190 4.550 4.740 0.001 0.000 0.263 144 N C -1.403 174.171 175.510 0.107 0.000 1.038 144 N CA 1.032 54.099 53.050 0.029 0.000 0.749 144 N CB -1.172 37.339 38.487 0.039 0.000 0.892 144 N HN 0.390 nan 8.380 nan 0.000 0.546 145 F N -1.193 118.850 119.950 0.155 0.000 2.631 145 F HA 0.832 5.359 4.527 0.001 0.000 0.328 145 F C -0.560 175.459 175.800 0.365 0.000 1.067 145 F CA -1.377 56.709 58.000 0.142 0.000 0.969 145 F CB 1.265 40.249 39.000 -0.026 0.000 1.332 145 F HN 0.016 nan 8.300 nan 0.000 0.490 146 Y N 0.851 121.433 120.300 0.471 0.000 2.519 146 Y HA 0.554 5.105 4.550 0.001 0.000 0.336 146 Y C -2.975 173.275 175.900 0.584 0.000 1.089 146 Y CA -2.369 56.011 58.100 0.467 0.000 1.025 146 Y CB 2.612 41.222 38.460 0.251 0.000 1.318 146 Y HN 0.418 nan 8.280 nan 0.000 0.452 147 P HA 0.097 nan 4.420 nan 0.000 0.274 147 P C 0.181 177.437 177.300 -0.073 0.000 1.264 147 P CA 0.055 62.862 63.100 -0.489 0.000 0.795 147 P CB 0.759 32.258 31.700 -0.334 0.000 1.064 148 K N -0.000 120.161 120.400 -0.398 0.000 2.074 148 K HA -0.180 4.140 4.320 0.001 0.000 0.209 148 K C -0.263 176.327 176.600 -0.017 0.000 1.048 148 K CA 1.583 57.587 56.287 -0.472 0.000 0.926 148 K CB -0.741 31.330 32.500 -0.715 0.000 0.713 148 K HN 0.503 nan 8.250 nan 0.000 0.444 149 D N 0.739 121.058 120.400 -0.136 0.000 2.389 149 D HA 0.113 4.753 4.640 0.001 0.000 0.263 149 D C -0.433 175.737 176.300 -0.217 0.000 1.255 149 D CA 0.628 54.541 54.000 -0.145 0.000 0.914 149 D CB 0.546 41.228 40.800 -0.197 0.000 1.116 149 D HN 0.157 nan 8.370 nan 0.000 0.502 150 I N 2.024 122.549 120.570 -0.075 0.000 2.994 150 I HA 0.369 4.540 4.170 0.001 0.000 0.306 150 I C -1.447 174.662 176.117 -0.015 0.000 1.195 150 I CA -0.906 60.317 61.300 -0.128 0.000 1.001 150 I CB 2.164 39.966 38.000 -0.330 0.000 1.244 150 I HN 0.234 nan 8.210 nan 0.000 0.437 151 N N 4.717 123.396 118.700 -0.034 0.000 2.249 151 N HA 0.529 5.269 4.740 0.001 0.000 0.296 151 N C -2.116 173.380 175.510 -0.023 0.000 1.051 151 N CA -0.321 52.734 53.050 0.009 0.000 0.815 151 N CB 2.559 41.043 38.487 -0.005 0.000 1.487 151 N HN 0.401 nan 8.380 nan 0.000 0.475 152 V N 2.523 122.430 119.914 -0.012 0.000 2.656 152 V HA 0.632 4.752 4.120 0.001 0.000 0.307 152 V C -1.050 175.010 176.094 -0.056 0.000 1.051 152 V CA -0.669 61.586 62.300 -0.076 0.000 0.893 152 V CB 1.629 33.393 31.823 -0.099 0.000 0.999 152 V HN 0.755 nan 8.190 nan 0.000 0.426 153 K N 5.138 125.458 120.400 -0.133 0.000 2.324 153 K HA 0.533 4.853 4.320 0.001 0.000 0.253 153 K C -1.787 174.714 176.600 -0.166 0.000 0.932 153 K CA -0.626 55.624 56.287 -0.062 0.000 0.799 153 K CB 1.640 34.110 32.500 -0.051 0.000 1.154 153 K HN 0.726 nan 8.250 nan 0.000 0.425 154 W N 2.496 123.788 121.300 -0.013 0.000 2.578 154 W HA 0.468 5.129 4.660 0.001 0.000 0.346 154 W C -0.474 176.026 176.519 -0.031 0.000 1.075 154 W CA -0.381 56.959 57.345 -0.008 0.000 1.233 154 W CB 1.653 31.118 29.460 0.008 0.000 1.358 154 W HN 0.277 nan 8.180 nan 0.000 0.574 155 K N 3.438 123.971 120.400 0.222 0.000 2.553 155 K HA 0.399 4.720 4.320 0.001 0.000 0.250 155 K C -1.389 175.204 176.600 -0.012 0.000 0.953 155 K CA -0.815 55.505 56.287 0.054 0.000 0.800 155 K CB 1.916 34.401 32.500 -0.025 0.000 1.243 155 K HN 0.147 nan 8.250 nan 0.000 0.435 156 I N 1.938 122.426 120.570 -0.136 0.000 2.404 156 I HA 0.176 4.346 4.170 0.001 0.000 0.293 156 I C 0.216 176.129 176.117 -0.341 0.000 0.992 156 I CA -0.473 60.588 61.300 -0.398 0.000 1.149 156 I CB 1.261 38.949 38.000 -0.520 0.000 1.315 156 I HN 0.724 nan 8.210 nan 0.000 0.446 157 D N 5.379 125.562 120.400 -0.362 0.000 2.745 157 D HA -0.214 4.427 4.640 0.001 0.000 0.225 157 D C 1.413 177.638 176.300 -0.126 0.000 1.212 157 D CA 1.485 55.367 54.000 -0.196 0.000 0.632 157 D CB -0.439 40.302 40.800 -0.098 0.000 0.994 157 D HN 1.154 nan 8.370 nan 0.000 0.407 158 G N -0.895 107.831 108.800 -0.124 0.000 2.377 158 G HA2 -0.352 3.609 3.960 0.001 0.000 0.250 158 G HA3 -0.352 3.609 3.960 0.001 0.000 0.250 158 G C 0.558 175.418 174.900 -0.066 0.000 1.039 158 G CA 0.610 45.662 45.100 -0.081 0.000 0.625 158 G HN 0.549 nan 8.290 nan 0.000 0.526 159 S N 0.767 116.423 115.700 -0.073 0.000 2.554 159 S HA 0.491 4.961 4.470 0.001 0.000 0.278 159 S C 0.260 174.839 174.600 -0.036 0.000 1.242 159 S CA -0.311 57.860 58.200 -0.048 0.000 1.051 159 S CB 1.771 64.945 63.200 -0.043 0.000 0.986 159 S HN 0.547 nan 8.310 nan 0.000 0.502 160 E N 1.978 122.172 120.200 -0.011 0.000 2.437 160 E HA 0.021 4.371 4.350 0.001 0.000 0.263 160 E C -0.385 176.234 176.600 0.031 0.000 1.030 160 E CA 0.097 56.508 56.400 0.018 0.000 0.934 160 E CB 0.488 30.198 29.700 0.017 0.000 0.943 160 E HN 0.275 nan 8.360 nan 0.000 0.444 161 R N 3.130 123.676 120.500 0.078 0.000 2.476 161 R HA 0.121 4.462 4.340 0.001 0.000 0.305 161 R C 0.146 176.496 176.300 0.082 0.000 0.965 161 R CA -0.217 55.922 56.100 0.065 0.000 0.867 161 R CB 1.485 31.826 30.300 0.069 0.000 1.176 161 R HN 0.765 nan 8.270 nan 0.000 0.447 162 Q N 0.933 120.758 119.800 0.043 0.000 2.107 162 Q HA 0.134 4.475 4.340 0.001 0.000 0.195 162 Q C -0.019 175.992 176.000 0.018 0.000 0.964 162 Q CA 0.740 56.567 55.803 0.040 0.000 0.833 162 Q CB 0.337 29.093 28.738 0.030 0.000 0.910 162 Q HN 0.467 nan 8.270 nan 0.000 0.465 163 N N -0.447 118.251 118.700 -0.002 0.000 2.473 163 N HA 0.284 5.025 4.740 0.001 0.000 0.291 163 N C 0.327 175.808 175.510 -0.048 0.000 1.083 163 N CA 0.753 53.794 53.050 -0.015 0.000 0.951 163 N CB 1.695 40.176 38.487 -0.009 0.000 1.164 163 N HN 0.427 nan 8.380 nan 0.000 0.480 164 G N -0.245 108.519 108.800 -0.059 0.000 2.179 164 G HA2 -0.239 3.722 3.960 0.001 0.000 0.220 164 G HA3 -0.239 3.722 3.960 0.001 0.000 0.220 164 G C -0.348 174.462 174.900 -0.149 0.000 0.990 164 G CA -0.315 44.726 45.100 -0.099 0.000 0.646 164 G HN 0.453 nan 8.290 nan 0.000 0.517 165 V N 1.572 121.414 119.914 -0.120 0.000 2.364 165 V HA 0.667 4.788 4.120 0.001 0.000 0.272 165 V C 0.322 176.376 176.094 -0.066 0.000 1.036 165 V CA -0.455 61.766 62.300 -0.131 0.000 0.880 165 V CB 1.529 33.319 31.823 -0.055 0.000 0.991 165 V HN 0.417 nan 8.190 nan 0.000 0.460 166 L N 6.406 127.577 121.223 -0.087 0.000 2.298 166 L HA 0.634 4.974 4.340 0.001 0.000 0.284 166 L C -0.309 176.500 176.870 -0.101 0.000 1.013 166 L CA -0.048 54.756 54.840 -0.060 0.000 0.824 166 L CB 1.075 43.099 42.059 -0.058 0.000 1.221 166 L HN 0.578 nan 8.230 nan 0.000 0.418 167 N N 2.488 121.098 118.700 -0.151 0.000 2.404 167 N HA 0.587 5.328 4.740 0.001 0.000 0.297 167 N C -1.380 173.871 175.510 -0.431 0.000 1.163 167 N CA -0.591 52.218 53.050 -0.401 0.000 0.864 167 N CB 2.095 40.136 38.487 -0.743 0.000 1.247 167 N HN 0.464 nan 8.380 nan 0.000 0.510 168 S N 0.218 115.621 115.700 -0.495 0.000 2.566 168 S HA 0.561 5.031 4.470 0.001 0.000 0.273 168 S C -1.993 172.607 174.600 -0.001 0.000 1.157 168 S CA -0.771 57.400 58.200 -0.049 0.000 0.938 168 S CB 0.528 63.756 63.200 0.046 0.000 1.087 168 S HN 0.453 nan 8.310 nan 0.000 0.474 169 W N 2.732 124.106 121.300 0.123 0.000 2.632 169 W HA 0.357 5.018 4.660 0.001 0.000 0.328 169 W C 0.148 176.752 176.519 0.141 0.000 1.044 169 W CA -0.984 56.454 57.345 0.154 0.000 1.225 169 W CB 1.765 31.313 29.460 0.146 0.000 1.396 169 W HN 0.446 nan 8.180 nan 0.000 0.499 170 T N 1.914 116.688 114.554 0.368 0.000 2.813 170 T HA -0.002 4.348 4.350 0.001 0.000 0.297 170 T C 0.161 175.037 174.700 0.293 0.000 1.036 170 T CA 0.053 62.303 62.100 0.251 0.000 1.044 170 T CB 0.828 69.799 68.868 0.172 0.000 0.993 170 T HN 0.249 nan 8.240 nan 0.000 0.535 171 D N 0.205 120.724 120.400 0.199 0.000 2.466 171 D HA 0.117 4.757 4.640 0.001 0.000 0.262 171 D C 0.151 176.491 176.300 0.067 0.000 1.177 171 D CA -0.416 53.714 54.000 0.215 0.000 1.035 171 D CB 0.884 41.762 40.800 0.129 0.000 1.105 171 D HN 0.449 nan 8.370 nan 0.000 0.551 172 Q N 1.366 121.124 119.800 -0.070 0.000 2.255 172 Q HA -0.039 4.302 4.340 0.001 0.000 0.280 172 Q C -0.298 175.544 176.000 -0.262 0.000 1.068 172 Q CA -0.170 55.311 55.803 -0.537 0.000 0.911 172 Q CB 0.539 29.054 28.738 -0.371 0.000 1.157 172 Q HN 0.272 nan 8.270 nan 0.000 0.380 173 D N 2.056 122.293 120.400 -0.271 0.000 2.423 173 D HA -0.046 4.594 4.640 0.001 0.000 0.238 173 D C 0.440 176.671 176.300 -0.116 0.000 1.142 173 D CA 0.495 54.409 54.000 -0.144 0.000 0.884 173 D CB 1.174 41.894 40.800 -0.132 0.000 1.199 173 D HN 0.698 nan 8.370 nan 0.000 0.438 174 S N 3.499 119.156 115.700 -0.072 0.000 2.425 174 S HA -0.106 4.364 4.470 0.001 0.000 0.225 174 S C 1.691 176.261 174.600 -0.050 0.000 1.024 174 S CA 0.314 58.483 58.200 -0.052 0.000 0.951 174 S CB 0.106 63.285 63.200 -0.034 0.000 0.796 174 S HN 0.592 nan 8.310 nan 0.000 0.498 175 K N 2.277 122.647 120.400 -0.050 0.000 2.007 175 K HA -0.146 4.175 4.320 0.001 0.000 0.206 175 K C 0.701 177.267 176.600 -0.057 0.000 1.047 175 K CA 2.013 58.273 56.287 -0.046 0.000 0.937 175 K CB -0.250 32.226 32.500 -0.040 0.000 0.718 175 K HN 0.545 nan 8.250 nan 0.000 0.438 176 D N -1.477 118.880 120.400 -0.072 0.000 2.503 176 D HA 0.092 4.733 4.640 0.001 0.000 0.218 176 D C -0.342 175.892 176.300 -0.109 0.000 1.183 176 D CA -0.053 53.900 54.000 -0.079 0.000 0.827 176 D CB 0.508 41.271 40.800 -0.062 0.000 1.034 176 D HN 0.087 nan 8.370 nan 0.000 0.510 177 S N -0.523 115.098 115.700 -0.132 0.000 3.521 177 S HA -0.158 4.312 4.470 0.001 0.000 0.328 177 S C 0.307 174.791 174.600 -0.192 0.000 1.165 177 S CA 1.123 59.220 58.200 -0.171 0.000 0.941 177 S CB -2.511 60.592 63.200 -0.162 0.000 0.951 177 S HN 0.816 nan 8.310 nan 0.000 0.539 178 T N -0.932 113.492 114.554 -0.217 0.000 2.856 178 T HA 0.737 5.088 4.350 0.001 0.000 0.283 178 T C -0.198 174.259 174.700 -0.406 0.000 1.008 178 T CA -0.769 61.217 62.100 -0.189 0.000 0.997 178 T CB 1.141 69.964 68.868 -0.075 0.000 0.992 178 T HN 0.148 nan 8.240 nan 0.000 0.454 179 Y N 0.796 120.895 120.300 -0.335 0.000 2.334 179 Y HA 0.630 5.180 4.550 0.001 0.000 0.325 179 Y C 1.107 176.626 175.900 -0.635 0.000 1.308 179 Y CA -0.474 57.353 58.100 -0.454 0.000 1.389 179 Y CB 1.302 39.453 38.460 -0.515 0.000 1.328 179 Y HN 0.782 nan 8.280 nan 0.000 0.532 180 S N 1.030 116.680 115.700 -0.083 0.000 2.618 180 S HA 0.783 5.253 4.470 0.001 0.000 0.277 180 S C -1.192 173.614 174.600 0.344 0.000 1.138 180 S CA -1.038 57.238 58.200 0.127 0.000 0.844 180 S CB 2.059 65.333 63.200 0.123 0.000 1.127 180 S HN 0.597 nan 8.310 nan 0.000 0.474 181 M N 0.006 119.839 119.600 0.389 0.000 2.520 181 M HA 0.736 5.216 4.480 0.001 0.000 0.280 181 M C -1.413 174.960 176.300 0.122 0.000 1.232 181 M CA -0.611 54.797 55.300 0.180 0.000 0.892 181 M CB 2.099 34.709 32.600 0.016 0.000 1.728 181 M HN 0.519 nan 8.290 nan 0.000 0.475 182 S N 1.085 116.777 115.700 -0.013 0.000 2.501 182 S HA 0.752 5.223 4.470 0.001 0.000 0.301 182 S C -0.610 173.868 174.600 -0.203 0.000 1.096 182 S CA -0.737 57.388 58.200 -0.126 0.000 1.063 182 S CB 1.768 64.821 63.200 -0.246 0.000 1.042 182 S HN 0.793 nan 8.310 nan 0.000 0.494 183 S N 1.606 117.230 115.700 -0.127 0.000 2.478 183 S HA 0.671 5.141 4.470 0.001 0.000 0.312 183 S C -0.852 173.785 174.600 0.062 0.000 1.094 183 S CA -0.443 57.759 58.200 0.004 0.000 1.081 183 S CB 0.634 63.952 63.200 0.196 0.000 1.007 183 S HN 0.786 nan 8.310 nan 0.000 0.475 184 T N 5.203 119.720 114.554 -0.061 0.000 2.824 184 T HA 0.510 4.860 4.350 0.001 0.000 0.282 184 T C -1.041 173.481 174.700 -0.296 0.000 0.993 184 T CA -0.491 61.517 62.100 -0.154 0.000 0.967 184 T CB 1.217 69.984 68.868 -0.167 0.000 0.960 184 T HN 0.583 nan 8.240 nan 0.000 0.441 185 L N 3.291 124.201 121.223 -0.522 0.000 2.305 185 L HA 0.684 5.024 4.340 0.001 0.000 0.284 185 L C -0.383 176.256 176.870 -0.385 0.000 1.013 185 L CA 0.097 54.547 54.840 -0.651 0.000 0.819 185 L CB 1.325 42.593 42.059 -1.320 0.000 1.227 185 L HN 0.589 nan 8.230 nan 0.000 0.417 186 T N 5.928 120.333 114.554 -0.248 0.000 2.902 186 T HA 0.797 5.147 4.350 0.001 0.000 0.283 186 T C -0.317 174.311 174.700 -0.120 0.000 1.009 186 T CA -0.334 61.663 62.100 -0.172 0.000 1.051 186 T CB 1.348 70.139 68.868 -0.128 0.000 0.999 186 T HN 0.537 nan 8.240 nan 0.000 0.474 187 L N 0.870 122.046 121.223 -0.079 0.000 2.510 187 L HA 0.662 5.002 4.340 0.001 0.000 0.252 187 L C 0.388 177.263 176.870 0.008 0.000 1.091 187 L CA -1.332 53.505 54.840 -0.005 0.000 0.888 187 L CB 1.818 43.923 42.059 0.077 0.000 1.507 187 L HN 0.706 nan 8.230 nan 0.000 0.407 188 T N -3.522 111.064 114.554 0.053 0.000 2.918 188 T HA 0.246 4.596 4.350 0.001 0.000 0.283 188 T C 0.785 175.538 174.700 0.088 0.000 1.001 188 T CA -0.664 61.463 62.100 0.046 0.000 1.041 188 T CB 1.624 70.519 68.868 0.045 0.000 1.028 188 T HN 0.678 nan 8.240 nan 0.000 0.511 189 K N 0.629 121.068 120.400 0.065 0.000 2.052 189 K HA -0.298 4.022 4.320 0.001 0.000 0.215 189 K C 1.742 178.445 176.600 0.172 0.000 1.053 189 K CA 2.414 58.764 56.287 0.104 0.000 0.934 189 K CB -0.551 31.986 32.500 0.062 0.000 0.717 189 K HN 0.874 nan 8.250 nan 0.000 0.450 190 D N 0.350 120.818 120.400 0.113 0.000 2.092 190 D HA -0.222 4.418 4.640 0.001 0.000 0.193 190 D C 1.803 178.174 176.300 0.118 0.000 0.994 190 D CA 1.394 55.450 54.000 0.093 0.000 0.828 190 D CB -0.014 40.821 40.800 0.059 0.000 0.963 190 D HN 0.399 nan 8.370 nan 0.000 0.450 191 E N -1.133 119.156 120.200 0.148 0.000 2.106 191 E HA -0.205 4.145 4.350 0.001 0.000 0.192 191 E C 2.102 178.901 176.600 0.331 0.000 0.984 191 E CA 0.566 57.086 56.400 0.201 0.000 0.806 191 E CB -0.186 29.623 29.700 0.182 0.000 0.750 191 E HN 0.407 nan 8.360 nan 0.000 0.458 192 Y N 1.094 121.503 120.300 0.182 0.000 2.314 192 Y HA -0.088 4.462 4.550 0.001 0.000 0.293 192 Y C 1.802 177.834 175.900 0.220 0.000 1.129 192 Y CA 1.407 59.643 58.100 0.226 0.000 1.201 192 Y CB 0.148 38.650 38.460 0.070 0.000 0.999 192 Y HN -0.037 nan 8.280 nan 0.000 0.541 193 E N 0.671 120.956 120.200 0.141 0.000 2.478 193 E HA -0.081 4.269 4.350 0.001 0.000 0.198 193 E C 0.921 177.497 176.600 -0.040 0.000 1.046 193 E CA 0.480 56.898 56.400 0.030 0.000 0.870 193 E CB -0.057 29.689 29.700 0.076 0.000 0.818 193 E HN 0.645 nan 8.360 nan 0.000 0.527 194 R N -1.399 119.061 120.500 -0.067 0.000 2.662 194 R HA 0.330 4.670 4.340 0.001 0.000 0.396 194 R C -0.609 175.454 176.300 -0.394 0.000 1.096 194 R CA -0.313 55.664 56.100 -0.206 0.000 1.081 194 R CB 0.071 30.231 30.300 -0.232 0.000 1.382 194 R HN 0.062 nan 8.270 nan 0.000 0.580 195 H N 0.143 119.171 119.070 -0.070 0.000 2.980 195 H HA 0.374 4.930 4.556 0.001 0.000 0.367 195 H C -1.119 174.126 175.328 -0.138 0.000 1.206 195 H CA -0.963 55.014 56.048 -0.118 0.000 1.126 195 H CB 1.919 31.598 29.762 -0.139 0.000 1.838 195 H HN 0.353 nan 8.280 nan 0.000 0.552 196 N N -0.651 118.008 118.700 -0.067 0.000 2.629 196 N HA 0.505 5.245 4.740 0.001 0.000 0.279 196 N C -1.148 174.199 175.510 -0.271 0.000 1.344 196 N CA -0.672 52.331 53.050 -0.078 0.000 0.789 196 N CB 2.079 40.543 38.487 -0.038 0.000 1.508 196 N HN 0.584 nan 8.380 nan 0.000 0.516 197 S N -0.832 114.731 115.700 -0.228 0.000 3.416 197 S HA -0.195 4.275 4.470 0.001 0.000 0.534 197 S C -1.636 172.619 174.600 -0.576 0.000 0.664 197 S CA -0.172 57.843 58.200 -0.308 0.000 1.377 197 S CB -1.642 61.434 63.200 -0.205 0.000 1.037 197 S HN 0.521 nan 8.310 nan 0.000 0.845 198 Y N 2.970 122.952 120.300 -0.531 0.000 2.377 198 Y HA 0.656 5.206 4.550 0.001 0.000 0.339 198 Y C 1.018 176.804 175.900 -0.191 0.000 1.011 198 Y CA -0.445 57.442 58.100 -0.356 0.000 1.093 198 Y CB 2.495 40.614 38.460 -0.568 0.000 1.201 198 Y HN 0.537 nan 8.280 nan 0.000 0.455 199 T N 2.058 116.641 114.554 0.048 0.000 2.916 199 T HA 0.450 4.800 4.350 0.001 0.000 0.305 199 T C -1.623 172.902 174.700 -0.291 0.000 1.119 199 T CA -0.693 61.354 62.100 -0.088 0.000 1.008 199 T CB 1.418 70.223 68.868 -0.105 0.000 1.129 199 T HN 0.752 nan 8.240 nan 0.000 0.480 200 c N 2.772 121.090 118.600 -0.469 0.000 2.481 200 c HA 0.788 5.358 4.570 0.001 0.000 0.324 200 c C -0.926 172.889 174.090 -0.458 0.000 1.170 200 c CA -0.411 55.395 56.329 -0.873 0.000 1.361 200 c CB 0.295 42.251 42.510 -0.923 0.000 1.977 200 c HN 1.059 nan 8.230 nan 0.000 0.459 201 E N 4.233 124.195 120.200 -0.397 0.000 2.255 201 E HA 0.656 5.006 4.350 0.001 0.000 0.256 201 E C -0.608 175.881 176.600 -0.186 0.000 0.887 201 E CA -0.247 56.018 56.400 -0.225 0.000 0.782 201 E CB 1.674 31.270 29.700 -0.173 0.000 1.214 201 E HN 1.014 nan 8.360 nan 0.000 0.417 202 A N 3.275 126.007 122.820 -0.147 0.000 2.303 202 A HA 0.642 4.962 4.320 0.001 0.000 0.317 202 A C -0.437 177.099 177.584 -0.079 0.000 1.149 202 A CA -0.453 51.511 52.037 -0.122 0.000 0.822 202 A CB 1.526 20.447 19.000 -0.132 0.000 1.131 202 A HN 0.553 nan 8.150 nan 0.000 0.493 203 T N 1.635 116.153 114.554 -0.060 0.000 2.847 203 T HA 0.561 4.911 4.350 0.001 0.000 0.291 203 T C -0.924 173.770 174.700 -0.010 0.000 0.998 203 T CA -0.027 62.054 62.100 -0.031 0.000 0.967 203 T CB 0.500 69.346 68.868 -0.036 0.000 0.954 203 T HN 0.806 nan 8.240 nan 0.000 0.441 204 H N 0.962 119.978 119.070 -0.090 0.000 2.961 204 H HA 0.433 4.989 4.556 0.001 0.000 0.371 204 H C 1.149 176.453 175.328 -0.039 0.000 1.190 204 H CA -0.848 55.143 56.048 -0.094 0.000 1.138 204 H CB 1.604 31.280 29.762 -0.144 0.000 1.816 204 H HN 0.404 nan 8.280 nan 0.000 0.551 205 K N 0.591 120.883 120.400 -0.179 0.000 2.077 205 K HA -0.192 4.128 4.320 0.001 0.000 0.213 205 K C 1.151 177.825 176.600 0.123 0.000 1.051 205 K CA 2.388 58.662 56.287 -0.021 0.000 0.929 205 K CB -0.540 31.919 32.500 -0.067 0.000 0.715 205 K HN 0.809 nan 8.250 nan 0.000 0.451 206 T N -1.778 112.956 114.554 0.300 0.000 3.139 206 T HA 0.022 4.372 4.350 0.001 0.000 0.267 206 T C 0.654 175.420 174.700 0.110 0.000 1.164 206 T CA 0.189 62.407 62.100 0.196 0.000 1.075 206 T CB -0.000 68.990 68.868 0.204 0.000 0.904 206 T HN 0.051 nan 8.240 nan 0.000 0.540 207 S N -0.481 115.273 115.700 0.089 0.000 2.542 207 S HA 0.449 4.919 4.470 0.001 0.000 0.276 207 S C 0.950 175.567 174.600 0.028 0.000 1.148 207 S CA -0.205 58.023 58.200 0.047 0.000 0.886 207 S CB 1.656 64.877 63.200 0.034 0.000 1.109 207 S HN 0.426 nan 8.310 nan 0.000 0.458 208 T N 0.380 114.945 114.554 0.017 0.000 2.894 208 T HA 0.183 4.534 4.350 0.001 0.000 0.258 208 T C 0.868 175.568 174.700 0.000 0.000 1.043 208 T CA 0.498 62.602 62.100 0.007 0.000 1.141 208 T CB -0.151 68.722 68.868 0.007 0.000 0.873 208 T HN 0.348 nan 8.240 nan 0.000 0.449 209 S N 2.486 118.185 115.700 -0.001 0.000 2.654 209 S HA 0.544 5.014 4.470 0.001 0.000 0.283 209 S C -2.564 172.027 174.600 -0.014 0.000 1.180 209 S CA -1.151 57.043 58.200 -0.009 0.000 1.021 209 S CB 1.219 64.412 63.200 -0.011 0.000 1.018 209 S HN 0.186 nan 8.310 nan 0.000 0.532 210 P HA 0.168 nan 4.420 nan 0.000 0.268 210 P C -0.807 176.467 177.300 -0.042 0.000 1.205 210 P CA 0.065 63.142 63.100 -0.039 0.000 0.771 210 P CB 0.261 31.931 31.700 -0.050 0.000 0.858 211 I N 3.229 123.767 120.570 -0.052 0.000 2.308 211 I HA 0.091 4.261 4.170 0.001 0.000 0.293 211 I C -0.075 175.997 176.117 -0.074 0.000 1.078 211 I CA -0.346 60.921 61.300 -0.055 0.000 1.292 211 I CB 0.443 38.407 38.000 -0.059 0.000 1.423 211 I HN -0.020 nan 8.210 nan 0.000 0.493 212 V N 7.893 127.768 119.914 -0.066 0.000 2.407 212 V HA 0.351 4.472 4.120 0.001 0.000 0.278 212 V C 0.239 176.290 176.094 -0.071 0.000 1.037 212 V CA -0.568 61.684 62.300 -0.080 0.000 0.900 212 V CB 1.454 33.239 31.823 -0.064 0.000 0.983 212 V HN 0.544 nan 8.190 nan 0.000 0.459 213 K N 3.107 123.454 120.400 -0.089 0.000 2.397 213 K HA 0.707 5.027 4.320 0.001 0.000 0.253 213 K C -0.969 175.612 176.600 -0.032 0.000 0.932 213 K CA -0.361 55.894 56.287 -0.054 0.000 0.795 213 K CB 2.357 34.822 32.500 -0.058 0.000 1.159 213 K HN 0.706 nan 8.250 nan 0.000 0.424 214 S N 1.728 117.441 115.700 0.021 0.000 2.632 214 S HA 0.765 5.235 4.470 0.001 0.000 0.289 214 S C -1.029 173.679 174.600 0.180 0.000 1.115 214 S CA -0.877 57.355 58.200 0.053 0.000 0.889 214 S CB 1.216 64.412 63.200 -0.005 0.000 1.116 214 S HN 0.528 nan 8.310 nan 0.000 0.486 215 F N -0.052 119.958 119.950 0.100 0.000 2.626 215 F HA 0.692 5.219 4.527 0.001 0.000 0.311 215 F C -0.047 175.843 175.800 0.149 0.000 1.088 215 F CA -0.970 57.095 58.000 0.108 0.000 0.949 215 F CB 0.800 39.872 39.000 0.120 0.000 1.322 215 F HN 0.380 nan 8.300 nan 0.000 0.461 216 N N 0.947 119.841 118.700 0.323 0.000 2.511 216 N HA 0.369 5.109 4.740 0.001 0.000 0.190 216 N C -0.335 175.318 175.510 0.240 0.000 1.037 216 N CA 0.440 53.580 53.050 0.150 0.000 0.895 216 N CB 0.040 38.591 38.487 0.107 0.000 1.149 216 N HN 0.694 nan 8.380 nan 0.000 0.437 217 R N 0.000 120.722 120.500 0.371 0.000 2.786 217 R HA 0.000 4.340 4.340 0.001 0.000 0.208 217 R CA 0.000 56.301 56.100 0.335 0.000 0.921 217 R CB 0.000 30.434 30.300 0.223 0.000 0.687 217 R HN 0.000 nan 8.270 nan 0.000 0.535