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 1zo8_1_O DATA FIRST_RESID 2 DATA SEQUENCE STAIVTNVKH FGGMGSALRL SEAGHTVACH DESFKQKDEL EAFAETYPQL DATA SEQUENCE KPMSEQEPAE LIEAVTSAYG QVDVLVSNDI FAPEFQPIDK YAVEDYRGAV DATA SEQUENCE EALQIRPFAL VNAVASQMKK RKSGHIIFIT SATPFGPWKE LSTYTSARAG DATA SEQUENCE ACTLANALSK ELGEYNIPVF AIGPNYLHSE DSPYFYPTEP WKTNPEHVAH DATA SEQUENCE VKKVTALQRL GTQKELGELV AFLASGSCDY LTGQVFWLAG GFPMIERWPG DATA SEQUENCE MP 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.697 174.600 0.162 0.000 1.055 2 S CA 0.000 58.286 58.200 0.144 0.000 1.107 2 S CB 0.000 63.306 63.200 0.178 0.000 0.593 3 T N 1.244 115.866 114.554 0.114 0.000 2.767 3 T HA 0.824 5.174 4.350 -0.000 0.000 0.284 3 T C -0.144 174.579 174.700 0.040 0.000 0.973 3 T CA 0.068 62.208 62.100 0.066 0.000 0.996 3 T CB 1.090 70.010 68.868 0.087 0.000 0.927 3 T HN 1.131 nan 8.240 nan 0.000 0.456 4 A N 3.053 125.870 122.820 -0.006 0.000 2.413 4 A HA 0.867 5.187 4.320 -0.000 0.000 0.307 4 A C -1.178 176.398 177.584 -0.014 0.000 1.087 4 A CA -0.710 51.304 52.037 -0.038 0.000 0.750 4 A CB 0.816 19.735 19.000 -0.135 0.000 1.296 4 A HN 0.672 nan 8.150 nan 0.000 0.423 5 I N 0.945 121.516 120.570 0.002 0.000 2.406 5 I HA 0.477 4.647 4.170 -0.000 0.000 0.290 5 I C -0.625 175.503 176.117 0.017 0.000 0.999 5 I CA -0.409 60.907 61.300 0.026 0.000 1.124 5 I CB 1.988 40.011 38.000 0.037 0.000 1.289 5 I HN 0.264 nan 8.210 nan 0.000 0.441 6 V N 5.094 125.026 119.914 0.031 0.000 2.407 6 V HA 0.468 4.588 4.120 -0.000 0.000 0.291 6 V C 0.232 176.356 176.094 0.050 0.000 1.018 6 V CA -0.706 61.609 62.300 0.025 0.000 0.842 6 V CB 1.716 33.549 31.823 0.016 0.000 0.996 6 V HN 0.867 nan 8.190 nan 0.000 0.426 7 T N 1.401 115.969 114.554 0.024 0.000 2.849 7 T HA 0.274 4.624 4.350 -0.000 0.000 0.284 7 T C 0.616 175.385 174.700 0.116 0.000 1.004 7 T CA -0.517 61.607 62.100 0.039 0.000 1.021 7 T CB 0.416 69.171 68.868 -0.190 0.000 1.013 7 T HN 0.653 nan 8.240 nan 0.000 0.527 8 N N -0.035 118.832 118.700 0.278 0.000 2.702 8 N HA -0.159 4.581 4.740 -0.000 0.000 0.255 8 N C 1.012 176.511 175.510 -0.019 0.000 0.983 8 N CA 0.682 53.788 53.050 0.094 0.000 0.768 8 N CB -1.210 37.342 38.487 0.108 0.000 0.918 8 N HN 0.600 nan 8.380 nan 0.000 0.540 9 V N 0.015 119.861 119.914 -0.114 0.000 2.453 9 V HA -0.255 3.865 4.120 -0.000 0.000 0.252 9 V C 2.032 178.028 176.094 -0.163 0.000 1.068 9 V CA 2.068 64.296 62.300 -0.120 0.000 1.070 9 V CB -0.093 31.653 31.823 -0.128 0.000 0.664 9 V HN 0.420 nan 8.190 nan 0.000 0.461 10 K N -1.408 118.783 120.400 -0.348 0.000 2.486 10 K HA 0.066 4.386 4.320 -0.000 0.000 0.194 10 K C 0.359 176.611 176.600 -0.579 0.000 1.033 10 K CA 0.277 56.292 56.287 -0.453 0.000 1.004 10 K CB 0.004 32.117 32.500 -0.644 0.000 0.798 10 K HN 0.614 nan 8.250 nan 0.000 0.495 11 H N -1.430 117.652 119.070 0.020 0.000 2.855 11 H HA 0.094 4.650 4.556 -0.000 0.000 0.363 11 H C 0.452 175.891 175.328 0.184 0.000 1.185 11 H CA -1.036 55.064 56.048 0.088 0.000 1.174 11 H CB 0.940 30.726 29.762 0.040 0.000 1.857 11 H HN -0.203 nan 8.280 nan 0.000 0.565 12 F N 1.138 121.175 119.950 0.145 0.000 2.640 12 F HA -0.359 4.168 4.527 -0.000 0.000 0.227 12 F C 1.662 177.541 175.800 0.132 0.000 1.481 12 F CA 2.284 60.374 58.000 0.149 0.000 1.964 12 F CB -1.357 37.744 39.000 0.169 0.000 0.564 12 F HN 0.724 nan 8.300 nan 0.000 0.224 13 G N 0.237 108.952 108.800 -0.141 0.000 3.371 13 G HA2 0.409 4.369 3.960 -0.000 0.000 0.248 13 G HA3 0.409 4.369 3.960 -0.000 0.000 0.248 13 G C 1.258 176.112 174.900 -0.076 0.000 1.161 13 G CA 0.694 45.661 45.100 -0.221 0.000 0.796 13 G HN 1.070 nan 8.290 nan 0.000 0.539 14 G N 1.289 110.093 108.800 0.007 0.000 2.480 14 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.216 14 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.216 14 G C 1.787 176.674 174.900 -0.021 0.000 1.200 14 G CA 0.932 46.031 45.100 -0.001 0.000 0.782 14 G HN 0.285 nan 8.290 nan 0.000 0.554 15 M N 1.138 120.722 119.600 -0.028 0.000 2.099 15 M HA 0.034 4.514 4.480 -0.000 0.000 0.262 15 M C 2.864 179.138 176.300 -0.044 0.000 1.067 15 M CA 1.284 56.553 55.300 -0.051 0.000 1.124 15 M CB -1.832 30.733 32.600 -0.060 0.000 1.353 15 M HN 0.274 nan 8.290 nan 0.000 0.410 16 G N -0.179 108.600 108.800 -0.036 0.000 2.446 16 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.217 16 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.217 16 G C 1.757 176.633 174.900 -0.039 0.000 1.168 16 G CA 1.415 46.495 45.100 -0.033 0.000 0.771 16 G HN 0.482 nan 8.290 nan 0.000 0.551 17 S N 1.113 116.784 115.700 -0.049 0.000 2.348 17 S HA -0.046 4.424 4.470 -0.000 0.000 0.221 17 S C 2.826 177.402 174.600 -0.039 0.000 1.033 17 S CA 1.412 59.580 58.200 -0.053 0.000 1.010 17 S CB -0.559 62.608 63.200 -0.056 0.000 0.891 17 S HN 0.618 nan 8.310 nan 0.000 0.442 18 A N 1.427 124.231 122.820 -0.027 0.000 1.877 18 A HA -0.047 4.273 4.320 -0.000 0.000 0.216 18 A C 2.064 179.644 177.584 -0.007 0.000 1.186 18 A CA 1.285 53.316 52.037 -0.010 0.000 0.620 18 A CB -0.745 18.262 19.000 0.012 0.000 0.822 18 A HN 0.356 nan 8.150 nan 0.000 0.443 19 L N -0.679 120.531 121.223 -0.021 0.000 2.046 19 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 19 L C 2.526 179.403 176.870 0.012 0.000 1.077 19 L CA 2.081 56.918 54.840 -0.005 0.000 0.747 19 L CB -1.075 40.979 42.059 -0.008 0.000 0.896 19 L HN 0.411 nan 8.230 nan 0.000 0.432 20 R N -0.896 119.606 120.500 0.004 0.000 2.115 20 R HA -0.073 4.267 4.340 -0.000 0.000 0.226 20 R C 2.017 178.340 176.300 0.039 0.000 1.100 20 R CA 0.980 57.089 56.100 0.013 0.000 0.980 20 R CB -0.578 29.720 30.300 -0.003 0.000 0.875 20 R HN 0.125 nan 8.270 nan 0.000 0.445 21 L N -0.020 121.221 121.223 0.030 0.000 2.056 21 L HA -0.029 4.311 4.340 -0.000 0.000 0.207 21 L C 2.261 179.237 176.870 0.176 0.000 1.078 21 L CA 2.026 56.914 54.840 0.080 0.000 0.749 21 L CB -1.229 40.792 42.059 -0.063 0.000 0.901 21 L HN 0.248 nan 8.230 nan 0.000 0.433 22 S N -0.611 115.139 115.700 0.083 0.000 2.368 22 S HA -0.200 4.270 4.470 -0.000 0.000 0.225 22 S C 2.114 176.743 174.600 0.048 0.000 1.030 22 S CA 1.475 59.715 58.200 0.067 0.000 0.999 22 S CB -0.093 63.131 63.200 0.041 0.000 0.844 22 S HN 0.553 nan 8.310 nan 0.000 0.459 23 E N 0.558 120.783 120.200 0.042 0.000 2.153 23 E HA 0.097 4.447 4.350 -0.000 0.000 0.194 23 E C 2.009 178.618 176.600 0.014 0.000 0.988 23 E CA 1.410 57.825 56.400 0.024 0.000 0.811 23 E CB -1.182 28.531 29.700 0.023 0.000 0.746 23 E HN 0.791 nan 8.360 nan 0.000 0.466 24 A N -1.175 121.667 122.820 0.037 0.000 2.168 24 A HA 0.433 4.753 4.320 -0.000 0.000 0.215 24 A C 2.329 179.839 177.584 -0.124 0.000 1.152 24 A CA 1.561 53.594 52.037 -0.005 0.000 0.716 24 A CB -0.209 18.842 19.000 0.086 0.000 0.794 24 A HN 1.533 nan 8.150 nan 0.000 0.465 25 G N -2.263 106.479 108.800 -0.096 0.000 2.231 25 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.206 25 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.206 25 G C 0.164 174.970 174.900 -0.156 0.000 0.996 25 G CA 0.064 45.079 45.100 -0.142 0.000 0.645 25 G HN 0.642 nan 8.290 nan 0.000 0.498 26 H N 1.020 120.071 119.070 -0.031 0.000 2.757 26 H HA 0.362 4.918 4.556 -0.000 0.000 0.370 26 H C 0.069 175.365 175.328 -0.054 0.000 1.172 26 H CA 1.062 57.087 56.048 -0.038 0.000 1.426 26 H CB 0.623 30.361 29.762 -0.040 0.000 1.438 26 H HN 0.096 nan 8.280 nan 0.000 0.612 27 T N 2.780 117.366 114.554 0.055 0.000 2.743 27 T HA 0.238 4.588 4.350 -0.000 0.000 0.293 27 T C 0.139 174.782 174.700 -0.095 0.000 0.945 27 T CA -0.610 61.443 62.100 -0.079 0.000 1.030 27 T CB 0.317 69.085 68.868 -0.168 0.000 0.912 27 T HN 0.224 nan 8.240 nan 0.000 0.483 28 V N 3.556 123.409 119.914 -0.100 0.000 2.313 28 V HA 0.576 4.696 4.120 -0.000 0.000 0.278 28 V C 0.458 176.505 176.094 -0.079 0.000 1.017 28 V CA -1.157 61.104 62.300 -0.065 0.000 0.823 28 V CB 0.875 32.695 31.823 -0.006 0.000 1.010 28 V HN 1.040 nan 8.190 nan 0.000 0.443 29 A N 4.528 127.303 122.820 -0.076 0.000 2.362 29 A HA 0.541 4.861 4.320 -0.000 0.000 0.276 29 A C 0.022 177.652 177.584 0.077 0.000 1.153 29 A CA -0.145 51.894 52.037 0.002 0.000 0.813 29 A CB 0.077 19.122 19.000 0.076 0.000 1.081 29 A HN 0.843 nan 8.150 nan 0.000 0.507 30 C N 3.335 122.709 119.300 0.123 0.000 2.382 30 C HA 0.692 5.152 4.460 -0.000 0.000 0.327 30 C C 0.126 175.288 174.990 0.288 0.000 1.250 30 C CA -0.577 58.545 59.018 0.174 0.000 1.707 30 C CB 0.774 28.620 27.740 0.176 0.000 2.272 30 C HN 0.970 nan 8.230 nan 0.000 0.506 31 H N 1.701 120.829 119.070 0.097 0.000 2.621 31 H HA 0.732 5.288 4.556 -0.000 0.000 0.360 31 H C -1.616 173.559 175.328 -0.254 0.000 1.163 31 H CA -0.075 56.006 56.048 0.055 0.000 1.194 31 H CB 2.083 31.854 29.762 0.016 0.000 1.649 31 H HN 0.861 nan 8.280 nan 0.000 0.532 32 D N 1.033 120.683 120.400 -1.251 0.000 2.722 32 D HA 0.207 4.847 4.640 -0.000 0.000 0.231 32 D C 0.615 176.347 176.300 -0.947 0.000 1.218 32 D CA 0.365 53.655 54.000 -1.184 0.000 0.753 32 D CB 0.739 40.538 40.800 -1.667 0.000 1.471 32 D HN 0.660 nan 8.370 nan 0.000 0.455 33 E N 0.437 120.324 120.200 -0.521 0.000 2.110 33 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 33 E C 1.777 178.256 176.600 -0.201 0.000 0.988 33 E CA 1.998 58.237 56.400 -0.267 0.000 0.804 33 E CB -0.797 28.831 29.700 -0.121 0.000 0.745 33 E HN 0.488 nan 8.360 nan 0.000 0.458 34 S N -0.311 115.244 115.700 -0.242 0.000 2.442 34 S HA -0.032 4.438 4.470 -0.000 0.000 0.236 34 S C 1.771 176.414 174.600 0.071 0.000 1.007 34 S CA 0.875 59.024 58.200 -0.086 0.000 0.965 34 S CB -0.832 62.327 63.200 -0.070 0.000 0.773 34 S HN 0.586 nan 8.310 nan 0.000 0.504 35 F N 1.911 121.775 119.950 -0.144 0.000 2.805 35 F HA 0.104 4.631 4.527 -0.000 0.000 0.301 35 F C 2.679 178.431 175.800 -0.080 0.000 1.196 35 F CA 0.241 58.166 58.000 -0.126 0.000 1.439 35 F CB -0.403 38.480 39.000 -0.194 0.000 1.117 35 F HN 0.451 nan 8.300 nan 0.000 0.581 36 K N 0.280 120.740 120.400 0.100 0.000 2.217 36 K HA -0.053 4.267 4.320 -0.000 0.000 0.202 36 K C 0.715 177.350 176.600 0.058 0.000 1.051 36 K CA 0.855 57.175 56.287 0.056 0.000 0.952 36 K CB -0.416 32.098 32.500 0.024 0.000 0.736 36 K HN 0.260 nan 8.250 nan 0.000 0.453 37 Q N -0.747 119.097 119.800 0.072 0.000 2.271 37 Q HA 0.474 4.814 4.340 -0.000 0.000 0.258 37 Q C 1.435 177.473 176.000 0.064 0.000 0.936 37 Q CA 0.384 56.223 55.803 0.060 0.000 0.909 37 Q CB 1.926 30.698 28.738 0.057 0.000 1.253 37 Q HN 0.305 nan 8.270 nan 0.000 0.440 38 K N 1.727 122.151 120.400 0.041 0.000 2.044 38 K HA -0.243 4.077 4.320 -0.000 0.000 0.210 38 K C 1.734 178.356 176.600 0.037 0.000 1.049 38 K CA 2.523 58.826 56.287 0.028 0.000 0.927 38 K CB -1.946 30.565 32.500 0.019 0.000 0.713 38 K HN 0.864 nan 8.250 nan 0.000 0.443 39 D N 1.318 121.745 120.400 0.045 0.000 2.149 39 D HA -0.258 4.382 4.640 -0.000 0.000 0.194 39 D C 2.036 178.383 176.300 0.079 0.000 1.001 39 D CA 1.574 55.605 54.000 0.052 0.000 0.849 39 D CB -0.322 40.508 40.800 0.049 0.000 0.939 39 D HN 0.667 nan 8.370 nan 0.000 0.449 40 E N -0.430 119.835 120.200 0.107 0.000 2.046 40 E HA -0.011 4.339 4.350 -0.000 0.000 0.190 40 E C 2.475 179.195 176.600 0.200 0.000 0.982 40 E CA 0.429 56.935 56.400 0.178 0.000 0.800 40 E CB -0.452 29.373 29.700 0.208 0.000 0.756 40 E HN 0.638 nan 8.360 nan 0.000 0.449 41 L N 1.355 122.632 121.223 0.091 0.000 2.012 41 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 41 L C 2.129 178.952 176.870 -0.079 0.000 1.073 41 L CA 1.604 56.330 54.840 -0.190 0.000 0.748 41 L CB -0.080 41.839 42.059 -0.234 0.000 0.891 41 L HN 0.083 nan 8.230 nan 0.000 0.431 42 E N -0.267 119.931 120.200 -0.004 0.000 2.150 42 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 42 E C 2.128 178.756 176.600 0.047 0.000 0.985 42 E CA 0.885 57.293 56.400 0.014 0.000 0.814 42 E CB -0.142 29.565 29.700 0.011 0.000 0.752 42 E HN 0.669 nan 8.360 nan 0.000 0.466 43 A N 0.836 123.707 122.820 0.085 0.000 1.929 43 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 43 A C 1.906 179.566 177.584 0.127 0.000 1.176 43 A CA 0.717 52.807 52.037 0.089 0.000 0.628 43 A CB -0.559 18.506 19.000 0.109 0.000 0.816 43 A HN 0.301 nan 8.150 nan 0.000 0.444 44 F N 0.960 120.952 119.950 0.069 0.000 2.146 44 F HA -0.029 4.498 4.527 -0.000 0.000 0.298 44 F C 2.518 178.393 175.800 0.125 0.000 1.096 44 F CA 1.195 59.294 58.000 0.166 0.000 1.275 44 F CB -0.289 38.816 39.000 0.175 0.000 1.008 44 F HN 0.245 nan 8.300 nan 0.000 0.480 45 A N 0.330 123.258 122.820 0.179 0.000 1.940 45 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 45 A C 2.105 179.679 177.584 -0.016 0.000 1.176 45 A CA 2.284 54.369 52.037 0.080 0.000 0.631 45 A CB -1.584 17.443 19.000 0.045 0.000 0.814 45 A HN 0.494 nan 8.150 nan 0.000 0.446 46 E N -0.948 119.231 120.200 -0.036 0.000 2.072 46 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 46 E C 2.002 178.500 176.600 -0.170 0.000 0.985 46 E CA 1.890 58.244 56.400 -0.076 0.000 0.801 46 E CB -1.559 28.108 29.700 -0.054 0.000 0.750 46 E HN 0.612 nan 8.360 nan 0.000 0.452 47 T N -0.671 113.718 114.554 -0.275 0.000 2.904 47 T HA 0.032 4.382 4.350 -0.000 0.000 0.267 47 T C -0.076 174.111 174.700 -0.855 0.000 1.059 47 T CA 1.046 62.802 62.100 -0.572 0.000 1.137 47 T CB -0.251 68.185 68.868 -0.719 0.000 0.879 47 T HN 0.530 nan 8.240 nan 0.000 0.467 48 Y N 0.974 121.084 120.300 -0.316 0.000 2.748 48 Y HA 0.295 4.845 4.550 -0.000 0.000 0.359 48 Y C -1.889 173.918 175.900 -0.155 0.000 1.030 48 Y CA -2.643 55.288 58.100 -0.281 0.000 1.169 48 Y CB 1.167 39.338 38.460 -0.483 0.000 1.127 48 Y HN 0.031 nan 8.280 nan 0.000 0.644 49 P HA -0.231 nan 4.420 nan 0.000 0.225 49 P C 1.005 178.322 177.300 0.029 0.000 1.148 49 P CA 1.368 64.470 63.100 0.003 0.000 0.779 49 P CB 0.465 32.154 31.700 -0.020 0.000 0.780 50 Q N -0.354 119.473 119.800 0.044 0.000 2.435 50 Q HA 0.032 4.372 4.340 -0.000 0.000 0.207 50 Q C 0.725 176.753 176.000 0.045 0.000 0.956 50 Q CA 0.530 56.357 55.803 0.040 0.000 0.917 50 Q CB -0.486 28.278 28.738 0.042 0.000 0.997 50 Q HN 0.319 nan 8.270 nan 0.000 0.497 51 L N 1.168 122.441 121.223 0.084 0.000 2.334 51 L HA 0.453 4.793 4.340 -0.000 0.000 0.270 51 L C 0.076 177.011 176.870 0.107 0.000 1.018 51 L CA -0.949 53.957 54.840 0.111 0.000 0.811 51 L CB 1.334 43.526 42.059 0.222 0.000 1.271 51 L HN -0.194 nan 8.230 nan 0.000 0.443 52 K N 2.724 123.165 120.400 0.068 0.000 2.540 52 K HA 0.339 4.659 4.320 -0.000 0.000 0.218 52 K C -2.550 174.092 176.600 0.070 0.000 1.017 52 K CA -1.767 54.551 56.287 0.053 0.000 1.029 52 K CB 1.098 33.553 32.500 -0.076 0.000 1.348 52 K HN 0.239 nan 8.250 nan 0.000 0.508 53 P HA 0.113 nan 4.420 nan 0.000 0.271 53 P C -0.297 176.904 177.300 -0.164 0.000 1.216 53 P CA -0.138 62.813 63.100 -0.248 0.000 0.771 53 P CB 0.748 31.977 31.700 -0.784 0.000 0.864 54 M N 2.018 121.606 119.600 -0.020 0.000 2.598 54 M HA 0.202 4.682 4.480 -0.000 0.000 0.317 54 M C 1.453 177.801 176.300 0.081 0.000 1.201 54 M CA -0.679 54.658 55.300 0.062 0.000 0.971 54 M CB 1.290 33.977 32.600 0.146 0.000 1.657 54 M HN 0.406 nan 8.290 nan 0.000 0.470 55 S N -0.676 115.063 115.700 0.065 0.000 2.492 55 S HA 0.116 4.586 4.470 -0.000 0.000 0.218 55 S C 0.256 174.908 174.600 0.088 0.000 1.016 55 S CA -0.154 58.092 58.200 0.078 0.000 0.916 55 S CB -0.058 63.166 63.200 0.041 0.000 0.791 55 S HN 0.663 nan 8.310 nan 0.000 0.513 56 E N 2.081 122.339 120.200 0.097 0.000 2.502 56 E HA 0.109 4.459 4.350 -0.000 0.000 0.261 56 E C 0.845 177.541 176.600 0.160 0.000 0.974 56 E CA 0.297 56.761 56.400 0.106 0.000 0.936 56 E CB 0.289 30.050 29.700 0.102 0.000 0.926 56 E HN 0.332 nan 8.360 nan 0.000 0.459 57 Q N 1.316 121.198 119.800 0.137 0.000 2.353 57 Q HA 0.106 4.446 4.340 -0.000 0.000 0.240 57 Q C -0.284 175.812 176.000 0.160 0.000 0.868 57 Q CA 0.369 56.285 55.803 0.188 0.000 0.944 57 Q CB 0.758 29.556 28.738 0.100 0.000 1.104 57 Q HN 0.453 nan 8.270 nan 0.000 0.531 58 E N 1.070 121.325 120.200 0.092 0.000 2.214 58 E HA 0.208 4.558 4.350 -0.000 0.000 0.274 58 E C -1.830 174.785 176.600 0.025 0.000 0.977 58 E CA -2.116 54.312 56.400 0.047 0.000 0.827 58 E CB 1.377 31.098 29.700 0.034 0.000 1.130 58 E HN -0.191 nan 8.360 nan 0.000 0.394 59 P HA -0.271 nan 4.420 nan 0.000 0.216 59 P C 1.059 178.357 177.300 -0.003 0.000 1.167 59 P CA 2.568 65.656 63.100 -0.019 0.000 0.914 59 P CB 0.226 31.913 31.700 -0.021 0.000 0.793 60 A N -0.631 122.191 122.820 0.003 0.000 1.865 60 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 60 A C 2.425 180.016 177.584 0.012 0.000 1.191 60 A CA 2.728 54.768 52.037 0.005 0.000 0.623 60 A CB -1.723 17.280 19.000 0.006 0.000 0.826 60 A HN 0.249 nan 8.150 nan 0.000 0.444 61 E N -0.520 119.693 120.200 0.021 0.000 2.077 61 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 61 E C 1.990 178.613 176.600 0.039 0.000 0.989 61 E CA 1.563 57.980 56.400 0.028 0.000 0.800 61 E CB -0.901 28.820 29.700 0.034 0.000 0.746 61 E HN 0.607 nan 8.360 nan 0.000 0.452 62 L N 0.220 121.472 121.223 0.050 0.000 2.017 62 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 62 L C 2.406 179.310 176.870 0.056 0.000 1.073 62 L CA 1.657 56.538 54.840 0.069 0.000 0.745 62 L CB -0.258 41.846 42.059 0.074 0.000 0.894 62 L HN 0.347 nan 8.230 nan 0.000 0.432 63 I N 0.408 120.998 120.570 0.033 0.000 2.179 63 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 63 I C 2.907 179.041 176.117 0.029 0.000 1.088 63 I CA 1.792 63.109 61.300 0.028 0.000 1.357 63 I CB -2.023 35.982 38.000 0.008 0.000 1.051 63 I HN 0.486 nan 8.210 nan 0.000 0.409 64 E N 1.189 121.401 120.200 0.020 0.000 2.077 64 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 64 E C 2.406 179.013 176.600 0.013 0.000 0.989 64 E CA 1.547 57.954 56.400 0.012 0.000 0.800 64 E CB -0.806 28.898 29.700 0.006 0.000 0.746 64 E HN 0.564 nan 8.360 nan 0.000 0.452 65 A N 0.368 123.201 122.820 0.023 0.000 1.877 65 A HA -0.007 4.313 4.320 -0.000 0.000 0.216 65 A C 2.722 180.318 177.584 0.021 0.000 1.186 65 A CA 1.903 53.951 52.037 0.018 0.000 0.620 65 A CB -0.562 18.462 19.000 0.039 0.000 0.822 65 A HN 0.489 nan 8.150 nan 0.000 0.443 66 V N -0.343 119.617 119.914 0.076 0.000 2.427 66 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 66 V C 2.688 178.850 176.094 0.114 0.000 1.051 66 V CA 2.323 64.717 62.300 0.157 0.000 1.048 66 V CB -1.158 30.775 31.823 0.184 0.000 0.666 66 V HN 0.608 nan 8.190 nan 0.000 0.456 67 T N -0.250 114.339 114.554 0.059 0.000 2.737 67 T HA -0.155 4.195 4.350 -0.000 0.000 0.265 67 T C 2.171 176.870 174.700 -0.002 0.000 1.038 67 T CA 1.816 63.940 62.100 0.039 0.000 1.144 67 T CB -0.220 68.661 68.868 0.022 0.000 0.866 67 T HN 0.496 nan 8.240 nan 0.000 0.434 68 S N 1.499 117.181 115.700 -0.031 0.000 2.356 68 S HA -0.038 4.432 4.470 -0.000 0.000 0.223 68 S C 2.576 177.097 174.600 -0.131 0.000 1.032 68 S CA 1.074 59.236 58.200 -0.062 0.000 1.005 68 S CB -0.569 62.597 63.200 -0.058 0.000 0.867 68 S HN 0.585 nan 8.310 nan 0.000 0.449 69 A N 0.173 122.852 122.820 -0.236 0.000 1.929 69 A HA 0.023 4.343 4.320 -0.000 0.000 0.216 69 A C 1.161 178.314 177.584 -0.717 0.000 1.176 69 A CA 1.102 52.815 52.037 -0.540 0.000 0.628 69 A CB -0.448 18.078 19.000 -0.790 0.000 0.816 69 A HN 0.588 nan 8.150 nan 0.000 0.444 70 Y N -1.365 118.947 120.300 0.020 0.000 2.696 70 Y HA 0.438 4.988 4.550 -0.000 0.000 0.260 70 Y C 1.670 177.583 175.900 0.022 0.000 1.165 70 Y CA -0.270 57.844 58.100 0.024 0.000 1.189 70 Y CB 0.179 38.658 38.460 0.031 0.000 1.180 70 Y HN 0.420 nan 8.280 nan 0.000 0.538 71 G N 0.677 109.523 108.800 0.076 0.000 2.640 71 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.226 71 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.226 71 G C 0.245 175.180 174.900 0.058 0.000 1.222 71 G CA 0.609 45.745 45.100 0.060 0.000 0.729 71 G HN 0.475 nan 8.290 nan 0.000 0.516 72 Q N -2.001 117.851 119.800 0.086 0.000 2.907 72 Q HA 0.607 4.947 4.340 -0.000 0.000 0.310 72 Q C -1.707 174.342 176.000 0.082 0.000 0.861 72 Q CA -0.832 55.010 55.803 0.066 0.000 0.769 72 Q CB 1.598 30.365 28.738 0.048 0.000 1.465 72 Q HN 0.673 nan 8.270 nan 0.000 0.449 73 V N 1.881 121.830 119.914 0.059 0.000 2.350 73 V HA 0.221 4.341 4.120 -0.000 0.000 0.285 73 V C -0.434 175.691 176.094 0.051 0.000 1.014 73 V CA -0.270 62.064 62.300 0.058 0.000 0.831 73 V CB 1.277 33.126 31.823 0.044 0.000 1.000 73 V HN 0.821 nan 8.190 nan 0.000 0.433 74 D N 2.770 123.209 120.400 0.064 0.000 2.324 74 D HA 0.118 4.758 4.640 -0.000 0.000 0.212 74 D C 0.205 176.564 176.300 0.098 0.000 0.984 74 D CA 0.992 55.042 54.000 0.084 0.000 0.885 74 D CB 1.559 42.424 40.800 0.109 0.000 0.996 74 D HN 0.363 nan 8.370 nan 0.000 0.505 75 V N 1.968 121.915 119.914 0.055 0.000 2.638 75 V HA 0.319 4.439 4.120 -0.000 0.000 0.306 75 V C -0.919 175.190 176.094 0.024 0.000 1.052 75 V CA -0.930 61.393 62.300 0.038 0.000 0.885 75 V CB 2.705 34.483 31.823 -0.076 0.000 0.999 75 V HN -0.049 nan 8.190 nan 0.000 0.424 76 L N 6.285 127.538 121.223 0.049 0.000 2.325 76 L HA 0.765 5.105 4.340 -0.000 0.000 0.281 76 L C -0.753 176.164 176.870 0.079 0.000 1.004 76 L CA -0.114 54.759 54.840 0.055 0.000 0.823 76 L CB 1.864 43.963 42.059 0.067 0.000 1.236 76 L HN 0.432 nan 8.230 nan 0.000 0.415 77 V N 4.210 124.158 119.914 0.057 0.000 2.284 77 V HA 0.350 4.470 4.120 -0.000 0.000 0.274 77 V C 0.325 176.461 176.094 0.070 0.000 1.023 77 V CA -0.393 61.949 62.300 0.069 0.000 0.808 77 V CB 1.036 32.869 31.823 0.016 0.000 1.035 77 V HN 0.850 nan 8.190 nan 0.000 0.445 78 S N 4.214 119.989 115.700 0.125 0.000 2.485 78 S HA 0.180 4.650 4.470 -0.000 0.000 0.312 78 S C 0.375 175.004 174.600 0.049 0.000 1.102 78 S CA -0.424 57.795 58.200 0.032 0.000 1.066 78 S CB -0.455 62.701 63.200 -0.073 0.000 1.102 78 S HN 0.781 nan 8.310 nan 0.000 0.519 79 N N 4.806 123.535 118.700 0.049 0.000 2.918 79 N HA 0.125 4.865 4.740 -0.000 0.000 0.247 79 N C -0.990 174.621 175.510 0.169 0.000 1.117 79 N CA -0.413 52.708 53.050 0.118 0.000 1.005 79 N CB 0.248 38.786 38.487 0.085 0.000 1.297 79 N HN 0.480 nan 8.380 nan 0.000 0.513 80 D N 2.048 122.553 120.400 0.174 0.000 2.304 80 D HA 0.236 4.876 4.640 -0.000 0.000 0.250 80 D C 0.392 176.809 176.300 0.195 0.000 1.107 80 D CA 0.021 54.089 54.000 0.113 0.000 0.885 80 D CB 1.339 42.139 40.800 0.000 0.000 1.192 80 D HN 0.534 nan 8.370 nan 0.000 0.436 81 I N -1.069 119.539 120.570 0.063 0.000 3.042 81 I HA 0.800 4.969 4.170 -0.000 0.000 0.310 81 I C -1.244 174.928 176.117 0.092 0.000 1.117 81 I CA -1.028 60.265 61.300 -0.011 0.000 1.003 81 I CB 2.339 40.063 38.000 -0.461 0.000 1.228 81 I HN 0.274 nan 8.210 nan 0.000 0.443 82 F N 1.899 121.852 119.950 0.005 0.000 2.688 82 F HA 0.735 5.262 4.527 -0.000 0.000 0.308 82 F C -1.413 174.561 175.800 0.290 0.000 1.117 82 F CA -0.652 57.404 58.000 0.093 0.000 0.976 82 F CB 1.812 40.907 39.000 0.158 0.000 1.291 82 F HN 0.815 nan 8.300 nan 0.000 0.439 83 A N 6.056 128.528 122.820 -0.581 0.000 2.690 83 A HA 0.601 4.921 4.320 -0.000 0.000 0.342 83 A C -2.788 174.485 177.584 -0.519 0.000 1.410 83 A CA -1.297 50.592 52.037 -0.247 0.000 0.958 83 A CB -0.586 18.338 19.000 -0.127 0.000 1.153 83 A HN 0.393 nan 8.150 nan 0.000 0.497 84 P HA 0.506 nan 4.420 nan 0.000 0.283 84 P C -0.718 176.579 177.300 -0.005 0.000 1.271 84 P CA -0.346 62.790 63.100 0.061 0.000 0.841 84 P CB 1.517 33.424 31.700 0.345 0.000 1.122 85 E N 0.214 120.483 120.200 0.115 0.000 2.221 85 E HA 0.427 4.777 4.350 -0.000 0.000 0.268 85 E C -0.727 175.931 176.600 0.096 0.000 0.933 85 E CA -0.665 55.787 56.400 0.086 0.000 0.809 85 E CB 1.017 30.785 29.700 0.113 0.000 1.190 85 E HN 0.294 nan 8.360 nan 0.000 0.406 86 F N 1.509 121.492 119.950 0.055 0.000 2.389 86 F HA 0.270 4.797 4.527 -0.000 0.000 0.337 86 F C 0.440 176.162 175.800 -0.130 0.000 1.112 86 F CA 0.504 58.524 58.000 0.034 0.000 1.192 86 F CB 0.993 39.982 39.000 -0.019 0.000 1.185 86 F HN 0.311 nan 8.300 nan 0.000 0.552 87 Q N 2.460 122.208 119.800 -0.086 0.000 2.646 87 Q HA 0.240 4.580 4.340 -0.000 0.000 0.260 87 Q C -2.770 173.015 176.000 -0.358 0.000 0.975 87 Q CA -1.860 53.709 55.803 -0.390 0.000 0.936 87 Q CB 2.416 30.669 28.738 -0.807 0.000 1.591 87 Q HN 0.188 nan 8.270 nan 0.000 0.412 88 P HA 0.007 nan 4.420 nan 0.000 0.267 88 P C 0.355 177.612 177.300 -0.071 0.000 1.200 88 P CA -0.054 63.005 63.100 -0.069 0.000 0.772 88 P CB 0.514 32.186 31.700 -0.047 0.000 0.855 89 I N 3.240 123.848 120.570 0.063 0.000 2.236 89 I HA -0.288 3.882 4.170 -0.000 0.000 0.249 89 I C 1.489 177.677 176.117 0.117 0.000 1.102 89 I CA 1.925 63.322 61.300 0.161 0.000 1.365 89 I CB -0.561 37.504 38.000 0.107 0.000 1.051 89 I HN 0.402 nan 8.210 nan 0.000 0.420 90 D N -0.640 119.788 120.400 0.047 0.000 2.312 90 D HA -0.161 4.479 4.640 -0.000 0.000 0.211 90 D C 1.378 177.693 176.300 0.025 0.000 0.964 90 D CA 0.595 54.618 54.000 0.038 0.000 0.877 90 D CB -0.344 40.468 40.800 0.021 0.000 0.924 90 D HN 0.291 nan 8.370 nan 0.000 0.515 91 K N -0.131 120.253 120.400 -0.028 0.000 2.404 91 K HA 0.110 4.430 4.320 -0.000 0.000 0.194 91 K C 0.168 176.745 176.600 -0.037 0.000 1.023 91 K CA -0.266 55.986 56.287 -0.057 0.000 1.094 91 K CB -0.309 32.122 32.500 -0.116 0.000 0.841 91 K HN 0.343 nan 8.250 nan 0.000 0.523 92 Y N 0.400 120.724 120.300 0.040 0.000 2.316 92 Y HA 0.351 4.901 4.550 -0.000 0.000 0.324 92 Y C 0.724 176.654 175.900 0.049 0.000 1.267 92 Y CA -1.023 57.107 58.100 0.051 0.000 1.311 92 Y CB 1.025 39.511 38.460 0.044 0.000 1.267 92 Y HN -0.088 nan 8.280 nan 0.000 0.516 93 A N 1.215 124.200 122.820 0.275 0.000 2.312 93 A HA 0.415 4.735 4.320 -0.000 0.000 0.328 93 A C 0.619 178.290 177.584 0.146 0.000 1.158 93 A CA -0.657 51.477 52.037 0.163 0.000 0.821 93 A CB 0.773 19.854 19.000 0.135 0.000 1.170 93 A HN 0.722 nan 8.150 nan 0.000 0.490 94 V N 1.839 121.817 119.914 0.108 0.000 2.568 94 V HA -0.213 3.907 4.120 -0.000 0.000 0.253 94 V C 2.974 179.128 176.094 0.100 0.000 1.072 94 V CA 2.875 65.235 62.300 0.100 0.000 1.084 94 V CB -1.436 30.434 31.823 0.078 0.000 0.676 94 V HN 1.071 nan 8.190 nan 0.000 0.469 95 E N -0.296 119.957 120.200 0.087 0.000 2.204 95 E HA -0.289 4.061 4.350 -0.000 0.000 0.194 95 E C 1.786 178.443 176.600 0.096 0.000 0.989 95 E CA 1.409 57.853 56.400 0.073 0.000 0.824 95 E CB -0.541 29.202 29.700 0.071 0.000 0.756 95 E HN 0.699 nan 8.360 nan 0.000 0.477 96 D N -1.121 119.357 120.400 0.130 0.000 2.178 96 D HA -0.098 4.542 4.640 -0.000 0.000 0.201 96 D C 1.629 177.981 176.300 0.086 0.000 0.980 96 D CA 1.153 55.252 54.000 0.164 0.000 0.842 96 D CB -0.194 40.727 40.800 0.200 0.000 0.948 96 D HN 0.550 nan 8.370 nan 0.000 0.472 97 Y N 1.786 122.001 120.300 -0.142 0.000 2.269 97 Y HA 0.030 4.580 4.550 -0.000 0.000 0.294 97 Y C 2.151 177.930 175.900 -0.202 0.000 1.120 97 Y CA 0.954 58.924 58.100 -0.217 0.000 1.159 97 Y CB -0.062 38.288 38.460 -0.184 0.000 1.024 97 Y HN -0.189 nan 8.280 nan 0.000 0.532 98 R N -0.636 119.792 120.500 -0.120 0.000 2.096 98 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 98 R C 2.485 178.650 176.300 -0.226 0.000 1.127 98 R CA 1.179 57.149 56.100 -0.216 0.000 0.968 98 R CB -0.879 29.360 30.300 -0.101 0.000 0.861 98 R HN 0.453 nan 8.270 nan 0.000 0.440 99 G N 0.782 109.500 108.800 -0.138 0.000 2.402 99 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.216 99 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.216 99 G C 1.550 176.100 174.900 -0.583 0.000 1.162 99 G CA 0.745 45.782 45.100 -0.106 0.000 0.777 99 G HN 0.400 nan 8.290 nan 0.000 0.539 100 A N 0.114 122.352 122.820 -0.969 0.000 1.898 100 A HA 0.122 4.442 4.320 -0.000 0.000 0.216 100 A C 2.588 179.732 177.584 -0.733 0.000 1.181 100 A CA 1.740 52.934 52.037 -1.405 0.000 0.620 100 A CB -0.580 17.912 19.000 -0.845 0.000 0.819 100 A HN 0.239 nan 8.150 nan 0.000 0.442 101 V N 0.045 119.610 119.914 -0.582 0.000 2.358 101 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 101 V C 2.589 178.474 176.094 -0.348 0.000 1.047 101 V CA 2.343 64.355 62.300 -0.479 0.000 1.035 101 V CB -0.676 30.798 31.823 -0.581 0.000 0.658 101 V HN 0.697 nan 8.190 nan 0.000 0.452 102 E N 0.914 120.930 120.200 -0.306 0.000 2.077 102 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 102 E C 2.078 178.577 176.600 -0.168 0.000 0.989 102 E CA 1.775 58.056 56.400 -0.199 0.000 0.800 102 E CB -0.410 29.206 29.700 -0.140 0.000 0.746 102 E HN 0.524 nan 8.360 nan 0.000 0.452 103 A N -0.306 122.398 122.820 -0.194 0.000 1.975 103 A HA 0.062 4.382 4.320 -0.000 0.000 0.215 103 A C 2.061 179.561 177.584 -0.140 0.000 1.170 103 A CA 0.932 52.903 52.037 -0.109 0.000 0.656 103 A CB -0.198 18.820 19.000 0.030 0.000 0.821 103 A HN 0.306 nan 8.150 nan 0.000 0.449 104 L N -1.873 119.213 121.223 -0.228 0.000 2.590 104 L HA 0.116 4.456 4.340 -0.000 0.000 0.227 104 L C 2.275 179.018 176.870 -0.210 0.000 1.099 104 L CA 0.407 55.118 54.840 -0.214 0.000 0.872 104 L CB 0.030 41.914 42.059 -0.291 0.000 1.088 104 L HN 0.400 nan 8.230 nan 0.000 0.479 105 Q N -0.780 118.895 119.800 -0.210 0.000 2.620 105 Q HA 0.134 4.474 4.340 -0.000 0.000 0.232 105 Q C 2.116 178.040 176.000 -0.128 0.000 0.836 105 Q CA -0.029 55.672 55.803 -0.170 0.000 0.938 105 Q CB 0.629 29.260 28.738 -0.178 0.000 1.242 105 Q HN 0.176 nan 8.270 nan 0.000 0.624 106 I N 1.454 121.936 120.570 -0.146 0.000 2.226 106 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 106 I C 2.409 178.511 176.117 -0.025 0.000 1.100 106 I CA 1.375 62.617 61.300 -0.096 0.000 1.374 106 I CB -0.868 37.055 38.000 -0.127 0.000 1.057 106 I HN 0.176 nan 8.210 nan 0.000 0.413 107 R N 2.353 122.804 120.500 -0.081 0.000 2.080 107 R HA -0.124 4.216 4.340 -0.000 0.000 0.236 107 R C -0.590 175.641 176.300 -0.115 0.000 1.137 107 R CA 1.998 58.046 56.100 -0.086 0.000 0.943 107 R CB -1.950 28.285 30.300 -0.108 0.000 0.846 107 R HN 0.225 nan 8.270 nan 0.000 0.431 108 P HA -0.140 nan 4.420 nan 0.000 0.218 108 P C 1.325 178.516 177.300 -0.182 0.000 1.149 108 P CA 1.073 63.935 63.100 -0.397 0.000 0.817 108 P CB -0.273 30.858 31.700 -0.947 0.000 0.785 109 F N 1.587 121.426 119.950 -0.184 0.000 2.146 109 F HA -0.045 4.482 4.527 -0.000 0.000 0.298 109 F C 2.344 178.122 175.800 -0.037 0.000 1.096 109 F CA 1.531 59.501 58.000 -0.050 0.000 1.275 109 F CB -0.804 38.166 39.000 -0.051 0.000 1.008 109 F HN -0.097 nan 8.300 nan 0.000 0.480 110 A N 0.634 123.562 122.820 0.179 0.000 1.902 110 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 110 A C 2.272 179.838 177.584 -0.030 0.000 1.181 110 A CA 1.824 53.915 52.037 0.090 0.000 0.623 110 A CB -1.164 17.875 19.000 0.066 0.000 0.818 110 A HN 0.496 nan 8.150 nan 0.000 0.443 111 L N -0.640 120.553 121.223 -0.050 0.000 2.056 111 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 111 L C 2.504 179.342 176.870 -0.055 0.000 1.078 111 L CA 1.042 55.850 54.840 -0.053 0.000 0.749 111 L CB -0.505 41.519 42.059 -0.058 0.000 0.901 111 L HN 0.244 nan 8.230 nan 0.000 0.433 112 V N 0.045 119.920 119.914 -0.066 0.000 2.427 112 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 112 V C 2.289 178.274 176.094 -0.181 0.000 1.051 112 V CA 1.978 64.227 62.300 -0.085 0.000 1.048 112 V CB -0.838 30.950 31.823 -0.057 0.000 0.666 112 V HN 0.588 nan 8.190 nan 0.000 0.456 113 N N 0.686 119.217 118.700 -0.282 0.000 2.149 113 N HA -0.211 4.529 4.740 -0.000 0.000 0.188 113 N C 1.797 177.229 175.510 -0.131 0.000 1.019 113 N CA 1.712 54.603 53.050 -0.265 0.000 0.857 113 N CB 0.016 38.352 38.487 -0.253 0.000 0.997 113 N HN 0.480 nan 8.380 nan 0.000 0.426 114 A N 0.407 123.173 122.820 -0.090 0.000 1.930 114 A HA 0.009 4.329 4.320 -0.000 0.000 0.215 114 A C 2.152 179.705 177.584 -0.053 0.000 1.176 114 A CA 0.902 52.906 52.037 -0.055 0.000 0.632 114 A CB -0.439 18.541 19.000 -0.034 0.000 0.819 114 A HN 0.249 nan 8.150 nan 0.000 0.445 115 V N -0.850 119.031 119.914 -0.056 0.000 3.471 115 V HA 0.185 4.305 4.120 -0.000 0.000 0.258 115 V C 2.505 178.557 176.094 -0.069 0.000 1.192 115 V CA 1.289 63.561 62.300 -0.046 0.000 1.116 115 V CB -0.239 31.569 31.823 -0.025 0.000 0.792 115 V HN 0.558 nan 8.190 nan 0.000 0.459 116 A N 0.999 123.761 122.820 -0.096 0.000 1.903 116 A HA -0.278 4.042 4.320 -0.000 0.000 0.219 116 A C 2.541 180.037 177.584 -0.148 0.000 1.191 116 A CA 2.941 54.902 52.037 -0.126 0.000 0.638 116 A CB -1.083 17.827 19.000 -0.150 0.000 0.823 116 A HN 0.852 nan 8.150 nan 0.000 0.451 117 S N 0.631 116.252 115.700 -0.132 0.000 2.368 117 S HA -0.321 4.149 4.470 -0.000 0.000 0.225 117 S C 2.070 176.596 174.600 -0.124 0.000 1.030 117 S CA 1.563 59.678 58.200 -0.141 0.000 0.999 117 S CB -0.877 62.261 63.200 -0.103 0.000 0.844 117 S HN 0.865 nan 8.310 nan 0.000 0.459 118 Q N 0.821 120.570 119.800 -0.085 0.000 2.119 118 Q HA 0.015 4.355 4.340 -0.000 0.000 0.201 118 Q C 2.237 178.198 176.000 -0.066 0.000 0.972 118 Q CA 1.327 57.093 55.803 -0.062 0.000 0.847 118 Q CB -0.593 28.124 28.738 -0.034 0.000 0.903 118 Q HN 0.523 nan 8.270 nan 0.000 0.433 119 M N 0.725 120.278 119.600 -0.078 0.000 2.132 119 M HA -0.083 4.397 4.480 -0.000 0.000 0.263 119 M C 2.013 178.252 176.300 -0.101 0.000 1.065 119 M CA 1.628 56.885 55.300 -0.073 0.000 1.122 119 M CB -0.071 32.484 32.600 -0.075 0.000 1.365 119 M HN 0.156 nan 8.290 nan 0.000 0.411 120 K N 0.392 120.674 120.400 -0.196 0.000 2.097 120 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 120 K C 1.929 178.404 176.600 -0.208 0.000 1.049 120 K CA 1.125 57.199 56.287 -0.355 0.000 0.933 120 K CB -0.099 31.959 32.500 -0.737 0.000 0.717 120 K HN 0.316 nan 8.250 nan 0.000 0.442 121 K N 0.711 121.025 120.400 -0.145 0.000 2.026 121 K HA -0.128 4.192 4.320 -0.000 0.000 0.208 121 K C 2.148 178.737 176.600 -0.019 0.000 1.048 121 K CA 1.346 57.592 56.287 -0.069 0.000 0.929 121 K CB -0.105 32.361 32.500 -0.057 0.000 0.713 121 K HN 0.129 nan 8.250 nan 0.000 0.439 122 R N 0.827 121.315 120.500 -0.019 0.000 2.153 122 R HA 0.026 4.366 4.340 -0.000 0.000 0.218 122 R C 0.204 176.517 176.300 0.020 0.000 1.072 122 R CA 0.428 56.530 56.100 0.003 0.000 0.990 122 R CB -0.062 30.239 30.300 0.002 0.000 0.889 122 R HN 0.134 nan 8.270 nan 0.000 0.452 123 K N 0.950 121.367 120.400 0.029 0.000 3.181 123 K HA -0.137 4.183 4.320 -0.000 0.000 0.269 123 K C -1.056 175.558 176.600 0.023 0.000 1.097 123 K CA 0.751 57.078 56.287 0.067 0.000 0.783 123 K CB -1.517 31.035 32.500 0.085 0.000 1.267 123 K HN 0.461 nan 8.250 nan 0.000 0.484 124 S N -1.542 114.156 115.700 -0.004 0.000 2.543 124 S HA 0.834 5.304 4.470 -0.000 0.000 0.274 124 S C -0.299 174.274 174.600 -0.045 0.000 1.149 124 S CA -0.139 58.045 58.200 -0.026 0.000 0.866 124 S CB 2.682 65.890 63.200 0.013 0.000 1.111 124 S HN 0.964 nan 8.310 nan 0.000 0.457 125 G N 1.220 109.958 108.800 -0.102 0.000 2.345 125 G HA2 0.447 4.407 3.960 -0.000 0.000 0.310 125 G HA3 0.447 4.407 3.960 -0.000 0.000 0.310 125 G C -2.226 172.520 174.900 -0.257 0.000 1.476 125 G CA -0.933 44.131 45.100 -0.059 0.000 0.978 125 G HN 1.082 nan 8.290 nan 0.000 0.656 126 H N -0.662 118.408 119.070 -0.001 0.000 2.771 126 H HA 0.676 5.232 4.556 -0.000 0.000 0.361 126 H C -0.379 174.947 175.328 -0.003 0.000 1.108 126 H CA -0.753 55.302 56.048 0.011 0.000 1.201 126 H CB 1.878 31.682 29.762 0.069 0.000 1.681 126 H HN 0.473 nan 8.280 nan 0.000 0.534 127 I N 4.391 124.990 120.570 0.048 0.000 2.418 127 I HA 0.350 4.520 4.170 -0.000 0.000 0.287 127 I C -0.423 175.708 176.117 0.023 0.000 1.008 127 I CA -0.399 60.899 61.300 -0.003 0.000 1.104 127 I CB 1.155 39.070 38.000 -0.141 0.000 1.264 127 I HN 0.556 nan 8.210 nan 0.000 0.438 128 I N 6.261 126.903 120.570 0.121 0.000 2.447 128 I HA 0.389 4.559 4.170 -0.000 0.000 0.287 128 I C -0.668 175.643 176.117 0.325 0.000 1.023 128 I CA -0.394 61.014 61.300 0.180 0.000 1.083 128 I CB 1.886 39.982 38.000 0.159 0.000 1.245 128 I HN 0.297 nan 8.210 nan 0.000 0.434 129 F N 5.859 125.863 119.950 0.089 0.000 2.420 129 F HA 0.472 4.999 4.527 -0.000 0.000 0.342 129 F C 0.197 176.041 175.800 0.074 0.000 1.113 129 F CA -1.132 56.909 58.000 0.069 0.000 1.059 129 F CB 1.828 40.867 39.000 0.065 0.000 1.128 129 F HN 0.153 nan 8.300 nan 0.000 0.475 130 I N 3.870 124.586 120.570 0.242 0.000 2.291 130 I HA 0.113 4.283 4.170 -0.000 0.000 0.290 130 I C 0.739 177.024 176.117 0.280 0.000 1.050 130 I CA -0.005 61.384 61.300 0.147 0.000 1.245 130 I CB 0.622 38.607 38.000 -0.024 0.000 1.405 130 I HN 0.682 nan 8.210 nan 0.000 0.478 131 T N 2.351 117.079 114.554 0.291 0.000 2.281 131 T HA 0.462 4.812 4.350 -0.000 0.000 0.180 131 T C 0.471 175.412 174.700 0.402 0.000 0.683 131 T CA -0.365 61.916 62.100 0.302 0.000 1.735 131 T CB 1.168 70.176 68.868 0.234 0.000 3.036 131 T HN 0.449 nan 8.240 nan 0.000 0.399 132 S N -1.614 114.292 115.700 0.344 0.000 2.567 132 S HA 0.607 5.077 4.470 -0.000 0.000 0.270 132 S C -0.140 174.725 174.600 0.441 0.000 1.152 132 S CA -0.167 58.255 58.200 0.370 0.000 0.835 132 S CB 1.115 64.477 63.200 0.270 0.000 1.115 132 S HN 1.059 nan 8.310 nan 0.000 0.459 133 A N 1.467 124.498 122.820 0.352 0.000 2.308 133 A HA 0.207 4.527 4.320 -0.000 0.000 0.217 133 A C 1.797 179.450 177.584 0.115 0.000 1.216 133 A CA 1.126 53.365 52.037 0.337 0.000 0.864 133 A CB -0.998 18.156 19.000 0.257 0.000 0.902 133 A HN 1.227 nan 8.150 nan 0.000 0.499 134 T N -1.418 113.170 114.554 0.056 0.000 2.803 134 T HA -0.089 4.261 4.350 -0.000 0.000 0.269 134 T C -0.419 174.287 174.700 0.010 0.000 1.052 134 T CA 1.535 63.601 62.100 -0.058 0.000 1.136 134 T CB -1.400 67.447 68.868 -0.034 0.000 0.864 134 T HN 0.327 nan 8.240 nan 0.000 0.467 135 P HA 0.050 nan 4.420 nan 0.000 0.220 135 P C 1.149 178.405 177.300 -0.073 0.000 1.148 135 P CA 0.471 63.599 63.100 0.047 0.000 0.803 135 P CB -0.254 31.545 31.700 0.164 0.000 0.782 136 F N 0.252 119.966 119.950 -0.395 0.000 2.259 136 F HA 0.173 4.700 4.527 -0.000 0.000 0.298 136 F C 1.128 176.718 175.800 -0.351 0.000 1.088 136 F CA 1.349 58.996 58.000 -0.587 0.000 1.358 136 F CB -0.188 38.083 39.000 -1.214 0.000 1.040 136 F HN -0.178 nan 8.300 nan 0.000 0.505 137 G N 1.443 110.242 108.800 -0.001 0.000 3.598 137 G HA2 0.391 4.351 3.960 -0.000 0.000 0.320 137 G HA3 0.391 4.351 3.960 -0.000 0.000 0.320 137 G C -3.015 171.831 174.900 -0.090 0.000 1.560 137 G CA -0.999 44.037 45.100 -0.107 0.000 0.904 137 G HN -0.091 nan 8.290 nan 0.000 0.489 138 P HA 0.125 nan 4.420 nan 0.000 0.271 138 P C -0.087 177.280 177.300 0.112 0.000 1.216 138 P CA -0.191 62.908 63.100 -0.003 0.000 0.771 138 P CB 0.819 32.546 31.700 0.045 0.000 0.864 139 W N 3.020 124.474 121.300 0.257 0.000 2.359 139 W HA 0.271 4.931 4.660 -0.000 0.000 0.344 139 W C 0.750 177.406 176.519 0.228 0.000 1.170 139 W CA -0.508 56.995 57.345 0.263 0.000 1.296 139 W CB 0.529 30.210 29.460 0.370 0.000 1.197 139 W HN 0.340 nan 8.180 nan 0.000 0.618 140 K N 0.634 121.283 120.400 0.414 0.000 2.237 140 K HA 0.197 4.517 4.320 -0.000 0.000 0.270 140 K C 0.014 176.815 176.600 0.335 0.000 1.015 140 K CA -0.128 56.330 56.287 0.284 0.000 0.949 140 K CB 0.936 33.541 32.500 0.174 0.000 0.976 140 K HN 0.627 nan 8.250 nan 0.000 0.472 141 E N 0.035 120.412 120.200 0.295 0.000 2.759 141 E HA -0.173 4.177 4.350 -0.000 0.000 0.280 141 E C -0.599 176.281 176.600 0.466 0.000 1.009 141 E CA 0.474 57.064 56.400 0.317 0.000 0.849 141 E CB -0.914 28.923 29.700 0.228 0.000 1.415 141 E HN 0.502 nan 8.360 nan 0.000 0.412 142 L N -0.374 121.108 121.223 0.432 0.000 3.320 142 L HA 0.212 4.552 4.340 -0.000 0.000 0.331 142 L C 1.410 178.441 176.870 0.268 0.000 1.306 142 L CA 0.771 55.800 54.840 0.315 0.000 0.892 142 L CB 0.506 42.704 42.059 0.232 0.000 1.337 142 L HN 0.167 nan 8.230 nan 0.000 0.604 143 S N -2.433 113.421 115.700 0.256 0.000 2.382 143 S HA -0.206 4.264 4.470 -0.000 0.000 0.228 143 S C 1.831 176.391 174.600 -0.067 0.000 1.027 143 S CA 1.675 59.927 58.200 0.087 0.000 0.991 143 S CB -0.852 62.379 63.200 0.052 0.000 0.823 143 S HN 0.645 nan 8.310 nan 0.000 0.469 144 T N -0.661 113.776 114.554 -0.194 0.000 2.668 144 T HA -0.173 4.177 4.350 -0.000 0.000 0.262 144 T C 1.696 176.436 174.700 0.066 0.000 1.045 144 T CA 1.254 63.236 62.100 -0.198 0.000 1.152 144 T CB -1.215 67.431 68.868 -0.370 0.000 0.864 144 T HN 0.430 nan 8.240 nan 0.000 0.419 145 Y N 2.522 122.808 120.300 -0.024 0.000 2.128 145 Y HA -0.157 4.393 4.550 -0.000 0.000 0.284 145 Y C 2.747 178.649 175.900 0.004 0.000 1.154 145 Y CA 2.197 60.295 58.100 -0.003 0.000 1.149 145 Y CB -0.933 37.537 38.460 0.015 0.000 0.976 145 Y HN 0.260 nan 8.280 nan 0.000 0.505 146 T N -0.368 114.315 114.554 0.215 0.000 2.684 146 T HA -0.230 4.120 4.350 -0.000 0.000 0.267 146 T C 2.114 176.839 174.700 0.041 0.000 1.036 146 T CA 2.048 64.228 62.100 0.133 0.000 1.148 146 T CB -0.707 68.254 68.868 0.156 0.000 0.863 146 T HN 0.599 nan 8.240 nan 0.000 0.436 147 S N 1.881 117.613 115.700 0.053 0.000 2.406 147 S HA 0.102 4.572 4.470 -0.000 0.000 0.228 147 S C 2.430 177.060 174.600 0.049 0.000 1.020 147 S CA 0.790 59.031 58.200 0.067 0.000 0.965 147 S CB -0.587 62.669 63.200 0.093 0.000 0.798 147 S HN 0.499 nan 8.310 nan 0.000 0.488 148 A N 2.826 125.650 122.820 0.007 0.000 1.902 148 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 148 A C 2.373 179.870 177.584 -0.145 0.000 1.181 148 A CA 1.150 53.115 52.037 -0.119 0.000 0.623 148 A CB -0.542 18.309 19.000 -0.248 0.000 0.818 148 A HN 0.380 nan 8.150 nan 0.000 0.443 149 R N -0.243 120.137 120.500 -0.199 0.000 2.096 149 R HA -0.072 4.268 4.340 -0.000 0.000 0.235 149 R C 2.357 178.671 176.300 0.023 0.000 1.127 149 R CA 1.371 57.392 56.100 -0.131 0.000 0.968 149 R CB -1.214 28.980 30.300 -0.177 0.000 0.861 149 R HN 0.546 nan 8.270 nan 0.000 0.440 150 A N 0.498 123.345 122.820 0.046 0.000 1.902 150 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 150 A C 2.427 180.060 177.584 0.081 0.000 1.181 150 A CA 1.767 53.865 52.037 0.103 0.000 0.623 150 A CB -0.994 18.059 19.000 0.089 0.000 0.818 150 A HN 0.408 nan 8.150 nan 0.000 0.443 151 G N -0.500 108.322 108.800 0.036 0.000 2.422 151 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.218 151 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.218 151 G C 1.717 176.652 174.900 0.058 0.000 1.146 151 G CA 1.424 46.540 45.100 0.026 0.000 0.769 151 G HN 0.786 nan 8.290 nan 0.000 0.547 152 A N -0.055 122.795 122.820 0.051 0.000 1.898 152 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 152 A C 2.581 180.310 177.584 0.242 0.000 1.181 152 A CA 1.719 53.826 52.037 0.117 0.000 0.620 152 A CB -0.970 18.049 19.000 0.033 0.000 0.819 152 A HN 0.413 nan 8.150 nan 0.000 0.442 153 C N -1.114 118.293 119.300 0.178 0.000 2.432 153 C HA -0.088 4.372 4.460 -0.000 0.000 0.277 153 C C 3.029 178.084 174.990 0.108 0.000 1.249 153 C CA 1.643 60.753 59.018 0.152 0.000 1.725 153 C CB -1.443 26.393 27.740 0.160 0.000 2.028 153 C HN 0.637 nan 8.230 nan 0.000 0.477 154 T N 0.904 115.521 114.554 0.105 0.000 2.904 154 T HA -0.084 4.266 4.350 -0.000 0.000 0.267 154 T C 1.772 176.519 174.700 0.079 0.000 1.059 154 T CA 0.714 62.858 62.100 0.072 0.000 1.137 154 T CB -0.266 68.641 68.868 0.065 0.000 0.879 154 T HN 0.475 nan 8.240 nan 0.000 0.467 155 L N 0.767 122.074 121.223 0.141 0.000 2.046 155 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 155 L C 2.802 179.749 176.870 0.128 0.000 1.077 155 L CA 1.642 56.600 54.840 0.197 0.000 0.747 155 L CB -0.650 41.611 42.059 0.336 0.000 0.896 155 L HN 0.285 nan 8.230 nan 0.000 0.432 156 A N -0.071 122.796 122.820 0.078 0.000 1.877 156 A HA -0.291 4.029 4.320 -0.000 0.000 0.216 156 A C 2.103 179.572 177.584 -0.192 0.000 1.186 156 A CA 2.021 53.902 52.037 -0.260 0.000 0.620 156 A CB -0.954 17.862 19.000 -0.307 0.000 0.822 156 A HN 0.634 nan 8.150 nan 0.000 0.443 157 N N 0.350 118.990 118.700 -0.100 0.000 2.120 157 N HA -0.142 4.598 4.740 -0.000 0.000 0.188 157 N C 1.938 177.396 175.510 -0.087 0.000 1.024 157 N CA 1.529 54.517 53.050 -0.102 0.000 0.852 157 N CB -0.233 38.215 38.487 -0.064 0.000 1.003 157 N HN 0.368 nan 8.380 nan 0.000 0.424 158 A N 1.651 124.445 122.820 -0.043 0.000 1.902 158 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 158 A C 2.451 180.006 177.584 -0.048 0.000 1.181 158 A CA 0.843 52.864 52.037 -0.027 0.000 0.623 158 A CB -0.747 18.263 19.000 0.017 0.000 0.818 158 A HN 0.335 nan 8.150 nan 0.000 0.443 159 L N 0.564 121.747 121.223 -0.067 0.000 2.131 159 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 159 L C 3.009 179.798 176.870 -0.136 0.000 1.092 159 L CA 1.514 56.295 54.840 -0.097 0.000 0.759 159 L CB -0.516 41.461 42.059 -0.137 0.000 0.903 159 L HN 0.644 nan 8.230 nan 0.000 0.435 160 S N -0.402 115.190 115.700 -0.180 0.000 2.400 160 S HA -0.179 4.291 4.470 -0.000 0.000 0.232 160 S C 1.960 176.469 174.600 -0.151 0.000 1.025 160 S CA 0.777 58.852 58.200 -0.209 0.000 0.993 160 S CB -0.218 62.833 63.200 -0.249 0.000 0.808 160 S HN 0.307 nan 8.310 nan 0.000 0.478 161 K N 1.901 122.233 120.400 -0.113 0.000 2.097 161 K HA -0.078 4.242 4.320 -0.000 0.000 0.205 161 K C 2.302 178.860 176.600 -0.069 0.000 1.050 161 K CA 1.734 57.968 56.287 -0.088 0.000 0.938 161 K CB -0.426 32.034 32.500 -0.066 0.000 0.718 161 K HN 0.943 nan 8.250 nan 0.000 0.442 162 E N 0.484 120.655 120.200 -0.049 0.000 2.166 162 E HA 0.012 4.362 4.350 -0.000 0.000 0.192 162 E C 2.003 178.622 176.600 0.031 0.000 0.967 162 E CA 0.173 56.567 56.400 -0.009 0.000 0.840 162 E CB -0.362 29.348 29.700 0.016 0.000 0.795 162 E HN 0.077 nan 8.360 nan 0.000 0.470 163 L N 1.339 122.564 121.223 0.004 0.000 2.395 163 L HA 0.109 4.449 4.340 -0.000 0.000 0.218 163 L C 2.473 179.341 176.870 -0.004 0.000 1.130 163 L CA 0.691 55.559 54.840 0.047 0.000 0.826 163 L CB -0.362 41.666 42.059 -0.053 0.000 0.941 163 L HN 0.334 nan 8.230 nan 0.000 0.451 164 G N -0.072 108.681 108.800 -0.080 0.000 2.432 164 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.219 164 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.219 164 G C 1.436 176.266 174.900 -0.117 0.000 1.135 164 G CA 0.575 45.610 45.100 -0.108 0.000 0.767 164 G HN 0.460 nan 8.290 nan 0.000 0.550 165 E N -0.503 119.590 120.200 -0.178 0.000 2.204 165 E HA -0.132 4.218 4.350 -0.000 0.000 0.195 165 E C 0.950 177.292 176.600 -0.430 0.000 0.990 165 E CA 0.621 56.819 56.400 -0.336 0.000 0.821 165 E CB -0.129 29.273 29.700 -0.496 0.000 0.750 165 E HN 0.605 nan 8.360 nan 0.000 0.477 166 Y N 0.153 120.412 120.300 -0.069 0.000 2.532 166 Y HA 0.198 4.748 4.550 -0.000 0.000 0.283 166 Y C 0.435 176.287 175.900 -0.080 0.000 1.181 166 Y CA 0.199 58.259 58.100 -0.067 0.000 1.256 166 Y CB -0.122 38.296 38.460 -0.070 0.000 1.112 166 Y HN 0.047 nan 8.280 nan 0.000 0.521 167 N N 0.852 119.549 118.700 -0.006 0.000 2.725 167 N HA -0.230 4.510 4.740 -0.000 0.000 0.249 167 N C -1.149 174.302 175.510 -0.099 0.000 1.103 167 N CA 0.444 53.469 53.050 -0.042 0.000 0.707 167 N CB -1.335 37.139 38.487 -0.022 0.000 1.043 167 N HN 0.427 nan 8.380 nan 0.000 0.553 168 I N 0.472 120.977 120.570 -0.108 0.000 2.359 168 I HA 0.356 4.526 4.170 -0.000 0.000 0.284 168 I C -2.152 173.806 176.117 -0.265 0.000 1.018 168 I CA -1.960 59.221 61.300 -0.199 0.000 1.173 168 I CB 1.552 39.475 38.000 -0.129 0.000 1.326 168 I HN -0.051 nan 8.210 nan 0.000 0.462 169 P HA 0.217 nan 4.420 nan 0.000 0.275 169 P C -0.918 175.995 177.300 -0.644 0.000 1.228 169 P CA -0.225 62.581 63.100 -0.491 0.000 0.786 169 P CB 1.123 32.627 31.700 -0.326 0.000 0.927 170 V N 3.718 123.107 119.914 -0.875 0.000 2.577 170 V HA 0.540 4.660 4.120 -0.000 0.000 0.303 170 V C -0.552 175.025 176.094 -0.863 0.000 1.042 170 V CA -0.296 61.577 62.300 -0.712 0.000 0.872 170 V CB 1.011 32.542 31.823 -0.487 0.000 0.998 170 V HN 0.393 nan 8.190 nan 0.000 0.423 171 F N 1.737 121.604 119.950 -0.138 0.000 2.629 171 F HA 0.910 5.437 4.527 -0.000 0.000 0.316 171 F C 0.199 175.959 175.800 -0.066 0.000 1.081 171 F CA -0.971 57.016 58.000 -0.022 0.000 0.954 171 F CB 2.161 41.281 39.000 0.199 0.000 1.337 171 F HN 0.563 nan 8.300 nan 0.000 0.474 172 A N 1.786 124.748 122.820 0.236 0.000 2.359 172 A HA 0.839 5.159 4.320 -0.000 0.000 0.303 172 A C -1.265 176.447 177.584 0.215 0.000 1.066 172 A CA -0.517 51.626 52.037 0.176 0.000 0.730 172 A CB 0.787 19.838 19.000 0.085 0.000 1.211 172 A HN 0.712 nan 8.150 nan 0.000 0.439 173 I N 2.490 123.173 120.570 0.189 0.000 2.355 173 I HA 0.451 4.621 4.170 -0.000 0.000 0.288 173 I C 0.701 176.899 176.117 0.136 0.000 0.999 173 I CA -0.394 60.991 61.300 0.142 0.000 1.163 173 I CB 2.062 40.081 38.000 0.032 0.000 1.316 173 I HN 0.742 nan 8.210 nan 0.000 0.454 174 G N 7.596 116.489 108.800 0.155 0.000 2.655 174 G HA2 0.609 4.569 3.960 -0.000 0.000 0.334 174 G HA3 0.609 4.569 3.960 -0.000 0.000 0.334 174 G C -2.954 172.148 174.900 0.336 0.000 1.099 174 G CA -1.184 44.102 45.100 0.311 0.000 1.075 174 G HN 0.257 nan 8.290 nan 0.000 0.463 175 P HA 0.410 nan 4.420 nan 0.000 0.280 175 P C -0.707 176.710 177.300 0.196 0.000 1.272 175 P CA -1.019 62.205 63.100 0.206 0.000 0.819 175 P CB 1.708 33.487 31.700 0.131 0.000 1.122 176 N N -0.514 118.221 118.700 0.059 0.000 2.555 176 N HA 0.209 4.949 4.740 -0.000 0.000 0.265 176 N C -1.250 174.116 175.510 -0.239 0.000 1.135 176 N CA -0.431 52.525 53.050 -0.156 0.000 0.925 176 N CB 0.450 38.649 38.487 -0.480 0.000 1.662 176 N HN 0.414 nan 8.380 nan 0.000 0.489 177 Y N -0.825 119.051 120.300 -0.707 0.000 3.825 177 Y HA -0.256 4.293 4.550 -0.000 0.000 0.221 177 Y C -0.034 175.506 175.900 -0.599 0.000 1.195 177 Y CA 0.147 57.504 58.100 -1.239 0.000 1.699 177 Y CB -1.218 36.827 38.460 -0.692 0.000 1.531 177 Y HN 0.438 nan 8.280 nan 0.000 0.640 178 L N 1.441 122.551 121.223 -0.188 0.000 2.283 178 L HA 0.285 4.625 4.340 -0.000 0.000 0.287 178 L C 0.759 177.768 176.870 0.232 0.000 1.073 178 L CA -0.397 54.499 54.840 0.093 0.000 0.822 178 L CB 0.274 42.447 42.059 0.190 0.000 1.186 178 L HN 0.286 nan 8.230 nan 0.000 0.436 179 H N 3.296 122.424 119.070 0.096 0.000 3.157 179 H HA -0.000 4.556 4.556 -0.000 0.000 0.299 179 H C 0.448 175.894 175.328 0.196 0.000 0.961 179 H CA 0.531 56.677 56.048 0.163 0.000 1.428 179 H CB 0.912 30.750 29.762 0.127 0.000 1.459 179 H HN 0.876 nan 8.280 nan 0.000 0.566 180 S N 2.858 118.661 115.700 0.172 0.000 2.568 180 S HA 0.090 4.560 4.470 -0.000 0.000 0.232 180 S C 0.613 175.161 174.600 -0.086 0.000 0.975 180 S CA 0.013 58.257 58.200 0.074 0.000 0.949 180 S CB 0.329 63.663 63.200 0.224 0.000 0.829 180 S HN 0.931 nan 8.310 nan 0.000 0.479 181 E N 1.213 121.167 120.200 -0.411 0.000 3.247 181 E HA -0.293 4.057 4.350 -0.000 0.000 0.424 181 E C -0.151 176.478 176.600 0.047 0.000 1.544 181 E CA 1.793 58.052 56.400 -0.235 0.000 1.208 181 E CB -1.491 28.079 29.700 -0.216 0.000 1.473 181 E HN 0.421 nan 8.360 nan 0.000 0.472 182 D N 0.343 120.767 120.400 0.042 0.000 2.347 182 D HA 0.086 4.726 4.640 -0.000 0.000 0.213 182 D C 0.393 176.741 176.300 0.081 0.000 0.985 182 D CA 0.589 54.631 54.000 0.070 0.000 0.879 182 D CB 0.166 41.005 40.800 0.066 0.000 0.919 182 D HN 0.067 nan 8.370 nan 0.000 0.526 183 S N 1.000 116.758 115.700 0.097 0.000 2.565 183 S HA 0.180 4.650 4.470 -0.000 0.000 0.274 183 S C -1.695 172.938 174.600 0.055 0.000 1.309 183 S CA -1.334 56.968 58.200 0.170 0.000 1.043 183 S CB 1.405 64.772 63.200 0.279 0.000 0.939 183 S HN -0.095 nan 8.310 nan 0.000 0.504 184 P HA 0.048 nan 4.420 nan 0.000 0.241 184 P C -0.718 176.238 177.300 -0.574 0.000 1.191 184 P CA 0.500 63.386 63.100 -0.356 0.000 0.771 184 P CB -0.087 31.286 31.700 -0.546 0.000 0.929 185 Y N -0.229 119.862 120.300 -0.348 0.000 2.595 185 Y HA 0.347 4.897 4.550 -0.000 0.000 0.336 185 Y C 0.685 176.312 175.900 -0.456 0.000 0.996 185 Y CA -0.557 56.951 58.100 -0.987 0.000 1.260 185 Y CB 0.019 37.756 38.460 -1.205 0.000 1.108 185 Y HN -0.213 nan 8.280 nan 0.000 0.509 186 F N -0.211 119.839 119.950 0.166 0.000 2.856 186 F HA 0.285 4.812 4.527 -0.000 0.000 0.338 186 F C -0.588 174.972 175.800 -0.401 0.000 1.100 186 F CA -0.731 57.176 58.000 -0.154 0.000 1.150 186 F CB 0.430 39.256 39.000 -0.291 0.000 1.101 186 F HN 0.279 nan 8.300 nan 0.000 0.548 187 Y N 2.597 122.995 120.300 0.162 0.000 2.584 187 Y HA 0.347 4.897 4.550 -0.000 0.000 0.358 187 Y C -2.501 173.591 175.900 0.320 0.000 1.028 187 Y CA -3.140 54.977 58.100 0.029 0.000 1.148 187 Y CB 0.192 38.513 38.460 -0.231 0.000 1.126 187 Y HN -0.179 nan 8.280 nan 0.000 0.658 188 P HA 0.011 nan 4.420 nan 0.000 0.269 188 P C 0.747 178.336 177.300 0.483 0.000 1.215 188 P CA 0.211 63.541 63.100 0.383 0.000 0.780 188 P CB 1.652 33.482 31.700 0.216 0.000 0.898 189 T N -0.141 114.676 114.554 0.438 0.000 2.685 189 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 189 T C 0.680 175.499 174.700 0.198 0.000 1.034 189 T CA 1.565 63.885 62.100 0.366 0.000 1.149 189 T CB -0.315 68.749 68.868 0.328 0.000 0.860 189 T HN 0.511 nan 8.240 nan 0.000 0.449 190 E N 1.479 121.757 120.200 0.128 0.000 2.156 190 E HA 0.202 4.551 4.350 -0.000 0.000 0.279 190 E C -1.841 174.716 176.600 -0.072 0.000 0.965 190 E CA -2.207 54.193 56.400 0.001 0.000 0.789 190 E CB 1.598 31.291 29.700 -0.012 0.000 1.098 190 E HN 0.245 nan 8.360 nan 0.000 0.397 191 P HA 0.083 nan 4.420 nan 0.000 0.275 191 P C 0.632 177.687 177.300 -0.410 0.000 1.310 191 P CA -0.038 62.783 63.100 -0.466 0.000 0.904 191 P CB 0.160 31.360 31.700 -0.834 0.000 1.381 192 W N 1.715 122.980 121.300 -0.059 0.000 2.359 192 W HA -0.034 4.626 4.660 -0.000 0.000 0.275 192 W C 2.075 178.659 176.519 0.108 0.000 1.217 192 W CA 0.876 58.308 57.345 0.145 0.000 1.196 192 W CB -0.368 29.275 29.460 0.304 0.000 1.129 192 W HN -0.002 nan 8.180 nan 0.000 0.566 193 K N -1.398 119.128 120.400 0.209 0.000 2.391 193 K HA 0.079 4.399 4.320 -0.000 0.000 0.197 193 K C 1.845 178.483 176.600 0.064 0.000 1.087 193 K CA 1.242 57.592 56.287 0.105 0.000 1.012 193 K CB 0.405 32.906 32.500 0.001 0.000 0.925 193 K HN 0.113 nan 8.250 nan 0.000 0.547 194 T N -2.243 112.333 114.554 0.037 0.000 3.038 194 T HA 0.044 4.394 4.350 -0.000 0.000 0.244 194 T C 0.705 175.407 174.700 0.004 0.000 1.016 194 T CA -0.125 61.983 62.100 0.014 0.000 1.098 194 T CB -0.143 68.723 68.868 -0.002 0.000 0.954 194 T HN -0.029 nan 8.240 nan 0.000 0.469 195 N N 2.398 121.082 118.700 -0.027 0.000 2.444 195 N HA 0.172 4.912 4.740 -0.000 0.000 0.271 195 N C -2.028 173.526 175.510 0.075 0.000 1.069 195 N CA -1.791 51.256 53.050 -0.005 0.000 0.965 195 N CB 1.846 40.285 38.487 -0.080 0.000 1.092 195 N HN -0.085 nan 8.380 nan 0.000 0.476 196 P HA -0.175 nan 4.420 nan 0.000 0.216 196 P C 0.497 177.846 177.300 0.083 0.000 1.157 196 P CA 1.461 64.600 63.100 0.065 0.000 0.880 196 P CB 0.306 32.030 31.700 0.039 0.000 0.791 197 E N -1.962 118.284 120.200 0.077 0.000 2.077 197 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 197 E C 1.907 178.503 176.600 -0.007 0.000 0.989 197 E CA 1.372 57.779 56.400 0.012 0.000 0.800 197 E CB -0.758 28.901 29.700 -0.067 0.000 0.746 197 E HN 0.484 nan 8.360 nan 0.000 0.452 198 H N -1.176 117.882 119.070 -0.020 0.000 2.403 198 H HA 0.041 4.597 4.556 -0.000 0.000 0.298 198 H C 1.979 177.480 175.328 0.287 0.000 1.059 198 H CA 1.007 57.094 56.048 0.066 0.000 1.363 198 H CB -0.236 29.361 29.762 -0.275 0.000 1.410 198 H HN -0.032 nan 8.280 nan 0.000 0.528 199 V N 0.793 120.884 119.914 0.296 0.000 2.392 199 V HA -0.272 3.848 4.120 -0.000 0.000 0.249 199 V C 2.508 178.706 176.094 0.173 0.000 1.059 199 V CA 1.752 64.185 62.300 0.222 0.000 1.051 199 V CB -0.956 30.949 31.823 0.137 0.000 0.658 199 V HN 0.581 nan 8.190 nan 0.000 0.455 200 A N -0.547 122.363 122.820 0.150 0.000 1.897 200 A HA -0.247 4.073 4.320 -0.000 0.000 0.215 200 A C 2.105 179.768 177.584 0.131 0.000 1.181 200 A CA 1.998 54.100 52.037 0.108 0.000 0.620 200 A CB -0.770 18.279 19.000 0.081 0.000 0.821 200 A HN 0.729 nan 8.150 nan 0.000 0.443 201 H N -0.033 119.101 119.070 0.108 0.000 2.293 201 H HA -0.095 4.461 4.556 -0.000 0.000 0.300 201 H C 1.791 177.198 175.328 0.132 0.000 1.082 201 H CA 2.224 58.355 56.048 0.139 0.000 1.308 201 H CB -0.357 29.533 29.762 0.214 0.000 1.375 201 H HN 0.095 nan 8.280 nan 0.000 0.495 202 V N 0.554 120.527 119.914 0.099 0.000 2.392 202 V HA -0.224 3.896 4.120 -0.000 0.000 0.249 202 V C 2.445 178.436 176.094 -0.171 0.000 1.059 202 V CA 2.180 64.401 62.300 -0.132 0.000 1.051 202 V CB -0.549 31.342 31.823 0.114 0.000 0.658 202 V HN 0.323 nan 8.190 nan 0.000 0.455 203 K N 0.354 120.727 120.400 -0.046 0.000 2.211 203 K HA -0.173 4.147 4.320 -0.000 0.000 0.203 203 K C 2.139 178.698 176.600 -0.069 0.000 1.050 203 K CA 1.437 57.700 56.287 -0.041 0.000 0.945 203 K CB -0.154 32.350 32.500 0.007 0.000 0.732 203 K HN 0.467 nan 8.250 nan 0.000 0.451 204 K N -0.174 120.171 120.400 -0.092 0.000 2.128 204 K HA -0.039 4.281 4.320 -0.000 0.000 0.202 204 K C 1.596 178.129 176.600 -0.111 0.000 1.050 204 K CA 1.149 57.390 56.287 -0.077 0.000 0.966 204 K CB 0.259 32.739 32.500 -0.033 0.000 0.759 204 K HN 0.101 nan 8.250 nan 0.000 0.454 205 V N -0.278 119.501 119.914 -0.226 0.000 3.306 205 V HA 0.072 4.192 4.120 -0.000 0.000 0.264 205 V C 0.630 176.659 176.094 -0.108 0.000 1.149 205 V CA 0.571 62.778 62.300 -0.154 0.000 1.143 205 V CB -0.663 31.055 31.823 -0.175 0.000 0.767 205 V HN 0.343 nan 8.190 nan 0.000 0.476 206 T N -3.154 111.289 114.554 -0.186 0.000 2.855 206 T HA 0.807 5.157 4.350 -0.000 0.000 0.281 206 T C 1.023 175.684 174.700 -0.064 0.000 1.007 206 T CA -0.001 62.035 62.100 -0.106 0.000 1.009 206 T CB 1.924 70.686 68.868 -0.177 0.000 0.983 206 T HN 0.384 nan 8.240 nan 0.000 0.455 207 A N 2.027 124.829 122.820 -0.030 0.000 1.898 207 A HA 0.124 4.444 4.320 -0.000 0.000 0.216 207 A C 2.058 179.627 177.584 -0.026 0.000 1.181 207 A CA 0.961 52.981 52.037 -0.027 0.000 0.620 207 A CB -0.887 18.102 19.000 -0.018 0.000 0.819 207 A HN 0.848 nan 8.150 nan 0.000 0.442 208 L N -0.594 120.615 121.223 -0.024 0.000 2.610 208 L HA -0.039 4.301 4.340 -0.000 0.000 0.232 208 L C 0.173 177.028 176.870 -0.026 0.000 1.149 208 L CA 0.185 55.013 54.840 -0.020 0.000 0.872 208 L CB -0.487 41.565 42.059 -0.012 0.000 0.992 208 L HN 0.501 nan 8.230 nan 0.000 0.447 209 Q N 1.113 120.887 119.800 -0.044 0.000 2.443 209 Q HA -0.229 4.111 4.340 -0.000 0.000 0.337 209 Q C -0.180 175.800 176.000 -0.033 0.000 1.401 209 Q CA 0.620 56.394 55.803 -0.048 0.000 0.943 209 Q CB -1.471 27.250 28.738 -0.028 0.000 1.177 209 Q HN 0.718 nan 8.270 nan 0.000 0.394 210 R N -2.091 118.382 120.500 -0.045 0.000 2.828 210 R HA 0.571 4.911 4.340 -0.000 0.000 0.280 210 R C -1.445 174.839 176.300 -0.027 0.000 1.020 210 R CA -1.194 54.895 56.100 -0.017 0.000 0.855 210 R CB 0.599 30.897 30.300 -0.003 0.000 1.278 210 R HN 0.032 nan 8.270 nan 0.000 0.495 211 L N 0.966 122.189 121.223 0.001 0.000 2.453 211 L HA 0.477 4.817 4.340 -0.000 0.000 0.261 211 L C 1.082 177.966 176.870 0.024 0.000 1.179 211 L CA -0.063 54.778 54.840 0.002 0.000 0.813 211 L CB 0.847 42.921 42.059 0.025 0.000 1.110 211 L HN 0.879 nan 8.230 nan 0.000 0.466 212 G N -0.098 108.721 108.800 0.032 0.000 2.507 212 G HA2 0.474 4.434 3.960 -0.000 0.000 0.271 212 G HA3 0.474 4.434 3.960 -0.000 0.000 0.271 212 G C -0.245 174.710 174.900 0.093 0.000 1.189 212 G CA -0.260 44.868 45.100 0.047 0.000 0.859 212 G HN 0.619 nan 8.290 nan 0.000 0.542 213 T N -1.212 113.390 114.554 0.079 0.000 2.945 213 T HA 0.322 4.672 4.350 -0.000 0.000 0.286 213 T C 0.964 175.703 174.700 0.064 0.000 1.025 213 T CA -0.705 61.459 62.100 0.107 0.000 1.039 213 T CB 1.968 70.889 68.868 0.088 0.000 1.068 213 T HN 0.328 nan 8.240 nan 0.000 0.497 214 Q N 0.861 120.695 119.800 0.057 0.000 2.170 214 Q HA -0.089 4.251 4.340 -0.000 0.000 0.203 214 Q C 2.807 178.807 176.000 0.001 0.000 0.976 214 Q CA 2.270 58.081 55.803 0.014 0.000 0.858 214 Q CB -0.876 27.860 28.738 -0.003 0.000 0.907 214 Q HN 0.955 nan 8.270 nan 0.000 0.433 215 K N 1.414 121.823 120.400 0.015 0.000 2.057 215 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 215 K C 1.802 178.393 176.600 -0.014 0.000 1.049 215 K CA 1.668 57.957 56.287 0.004 0.000 0.931 215 K CB -0.674 31.835 32.500 0.015 0.000 0.714 215 K HN 0.426 nan 8.250 nan 0.000 0.440 216 E N 0.107 120.300 120.200 -0.011 0.000 2.051 216 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 216 E C 2.109 178.677 176.600 -0.054 0.000 0.991 216 E CA 1.000 57.382 56.400 -0.031 0.000 0.799 216 E CB -0.093 29.597 29.700 -0.017 0.000 0.748 216 E HN 0.352 nan 8.360 nan 0.000 0.449 217 L N 0.790 121.983 121.223 -0.049 0.000 2.017 217 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 217 L C 2.226 179.043 176.870 -0.088 0.000 1.073 217 L CA 2.284 57.077 54.840 -0.079 0.000 0.745 217 L CB -1.353 40.656 42.059 -0.084 0.000 0.894 217 L HN 0.194 nan 8.230 nan 0.000 0.432 218 G N -0.529 108.233 108.800 -0.064 0.000 2.442 218 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.219 218 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.219 218 G C 1.416 176.284 174.900 -0.054 0.000 1.141 218 G CA 0.421 45.487 45.100 -0.056 0.000 0.763 218 G HN 0.440 nan 8.290 nan 0.000 0.554 219 E N -0.095 120.074 120.200 -0.051 0.000 2.106 219 E HA -0.086 4.264 4.350 -0.000 0.000 0.192 219 E C 2.488 179.054 176.600 -0.057 0.000 0.984 219 E CA 0.658 57.032 56.400 -0.044 0.000 0.806 219 E CB -0.284 29.383 29.700 -0.055 0.000 0.750 219 E HN 0.400 nan 8.360 nan 0.000 0.458 220 L N 0.759 121.913 121.223 -0.114 0.000 2.056 220 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 220 L C 2.309 179.071 176.870 -0.181 0.000 1.078 220 L CA 1.235 55.967 54.840 -0.180 0.000 0.749 220 L CB -0.530 41.359 42.059 -0.284 0.000 0.901 220 L HN -0.126 nan 8.230 nan 0.000 0.433 221 V N 0.236 120.051 119.914 -0.164 0.000 2.287 221 V HA -0.325 3.795 4.120 -0.000 0.000 0.248 221 V C 2.818 178.826 176.094 -0.144 0.000 1.053 221 V CA 1.783 63.986 62.300 -0.162 0.000 1.027 221 V CB -1.406 30.345 31.823 -0.121 0.000 0.646 221 V HN 0.618 nan 8.190 nan 0.000 0.447 222 A N -0.609 122.163 122.820 -0.081 0.000 1.902 222 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 222 A C 2.115 179.678 177.584 -0.035 0.000 1.181 222 A CA 2.056 54.069 52.037 -0.040 0.000 0.623 222 A CB -0.730 18.285 19.000 0.025 0.000 0.818 222 A HN 0.531 nan 8.150 nan 0.000 0.443 223 F N 0.703 120.555 119.950 -0.164 0.000 2.095 223 F HA -0.149 4.378 4.527 -0.000 0.000 0.298 223 F C 1.891 177.556 175.800 -0.225 0.000 1.104 223 F CA 1.782 59.679 58.000 -0.171 0.000 1.232 223 F CB -0.331 38.554 39.000 -0.193 0.000 0.987 223 F HN 0.141 nan 8.300 nan 0.000 0.475 224 L N -0.218 120.772 121.223 -0.390 0.000 2.093 224 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 224 L C 2.594 179.213 176.870 -0.419 0.000 1.085 224 L CA 1.115 55.601 54.840 -0.591 0.000 0.755 224 L CB -1.093 40.499 42.059 -0.778 0.000 0.904 224 L HN 0.237 nan 8.230 nan 0.000 0.435 225 A N -0.395 122.197 122.820 -0.381 0.000 2.208 225 A HA -0.073 4.247 4.320 -0.000 0.000 0.209 225 A C 2.404 179.674 177.584 -0.522 0.000 1.161 225 A CA 1.033 52.755 52.037 -0.525 0.000 0.782 225 A CB -0.360 18.418 19.000 -0.372 0.000 0.816 225 A HN 0.478 nan 8.150 nan 0.000 0.477 226 S N -1.415 114.079 115.700 -0.344 0.000 2.453 226 S HA 0.273 4.743 4.470 -0.000 0.000 0.231 226 S C 1.592 176.078 174.600 -0.190 0.000 1.005 226 S CA 1.272 59.354 58.200 -0.198 0.000 0.949 226 S CB -0.473 62.626 63.200 -0.168 0.000 0.774 226 S HN 1.837 nan 8.310 nan 0.000 0.510 227 G N 0.277 108.937 108.800 -0.233 0.000 2.157 227 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.248 227 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.248 227 G C 0.857 175.726 174.900 -0.052 0.000 0.979 227 G CA 0.475 45.581 45.100 0.009 0.000 0.650 227 G HN 0.592 nan 8.290 nan 0.000 0.529 228 S N -1.512 114.063 115.700 -0.209 0.000 2.436 228 S HA 0.137 4.607 4.470 -0.000 0.000 0.228 228 S C 1.211 175.723 174.600 -0.147 0.000 1.014 228 S CA 1.121 59.212 58.200 -0.183 0.000 0.950 228 S CB 0.364 63.418 63.200 -0.243 0.000 0.784 228 S HN 1.116 nan 8.310 nan 0.000 0.504 229 C N 2.431 121.592 119.300 -0.231 0.000 3.471 229 C HA 0.346 4.806 4.460 -0.000 0.000 0.191 229 C C 0.544 175.612 174.990 0.129 0.000 1.480 229 C CA -0.920 58.083 59.018 -0.026 0.000 1.281 229 C CB -1.104 26.640 27.740 0.008 0.000 1.898 229 C HN 0.306 nan 8.230 nan 0.000 0.533 230 D N 0.062 120.578 120.400 0.193 0.000 2.310 230 D HA -0.104 4.536 4.640 -0.000 0.000 0.212 230 D C 1.257 177.739 176.300 0.302 0.000 0.965 230 D CA 1.091 55.268 54.000 0.294 0.000 0.879 230 D CB -0.056 40.862 40.800 0.197 0.000 0.921 230 D HN 0.783 nan 8.370 nan 0.000 0.510 231 Y N 0.564 120.938 120.300 0.123 0.000 2.680 231 Y HA -0.031 4.519 4.550 -0.000 0.000 0.303 231 Y C 1.829 177.807 175.900 0.130 0.000 1.166 231 Y CA 0.272 58.428 58.100 0.093 0.000 1.344 231 Y CB 0.075 38.576 38.460 0.069 0.000 1.002 231 Y HN -0.048 nan 8.280 nan 0.000 0.537 232 L N -0.577 120.826 121.223 0.301 0.000 2.591 232 L HA -0.004 4.336 4.340 -0.000 0.000 0.228 232 L C 1.210 178.268 176.870 0.313 0.000 1.133 232 L CA -0.065 54.958 54.840 0.305 0.000 0.880 232 L CB -0.300 42.028 42.059 0.448 0.000 1.033 232 L HN -0.033 nan 8.230 nan 0.000 0.450 233 T N -0.157 114.477 114.554 0.133 0.000 2.903 233 T HA 0.109 4.459 4.350 -0.000 0.000 0.299 233 T C 1.308 175.871 174.700 -0.229 0.000 1.041 233 T CA 1.383 63.317 62.100 -0.277 0.000 1.138 233 T CB 0.375 69.047 68.868 -0.327 0.000 1.040 233 T HN 0.696 nan 8.240 nan 0.000 0.524 234 G N 3.111 111.729 108.800 -0.303 0.000 2.195 234 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.246 234 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.246 234 G C 0.056 174.863 174.900 -0.156 0.000 0.984 234 G CA 0.497 45.471 45.100 -0.210 0.000 0.633 234 G HN 0.988 nan 8.290 nan 0.000 0.525 235 Q N 0.576 120.312 119.800 -0.106 0.000 2.352 235 Q HA 0.542 4.882 4.340 -0.000 0.000 0.260 235 Q C 0.034 175.803 176.000 -0.386 0.000 0.976 235 Q CA -0.054 55.567 55.803 -0.303 0.000 0.881 235 Q CB 1.282 29.700 28.738 -0.534 0.000 1.235 235 Q HN 0.413 nan 8.270 nan 0.000 0.419 236 V N 5.860 125.454 119.914 -0.533 0.000 2.357 236 V HA 0.377 4.497 4.120 -0.000 0.000 0.284 236 V C -0.820 174.742 176.094 -0.888 0.000 1.018 236 V CA -0.502 61.444 62.300 -0.589 0.000 0.841 236 V CB 0.515 31.945 31.823 -0.656 0.000 0.991 236 V HN 0.661 nan 8.190 nan 0.000 0.437 237 F N 3.518 123.189 119.950 -0.466 0.000 2.405 237 F HA 0.405 4.932 4.527 -0.000 0.000 0.355 237 F C 0.062 175.662 175.800 -0.335 0.000 1.121 237 F CA -0.457 57.334 58.000 -0.348 0.000 1.112 237 F CB 0.924 39.829 39.000 -0.158 0.000 1.126 237 F HN 0.477 nan 8.300 nan 0.000 0.481 238 W N 6.071 127.442 121.300 0.118 0.000 2.318 238 W HA 0.400 5.060 4.660 -0.000 0.000 0.362 238 W C -0.245 176.294 176.519 0.034 0.000 0.978 238 W CA -0.542 56.819 57.345 0.027 0.000 1.509 238 W CB 0.501 29.860 29.460 -0.169 0.000 1.437 238 W HN 0.318 nan 8.180 nan 0.000 0.361 239 L N 4.137 125.516 121.223 0.259 0.000 2.423 239 L HA 0.275 4.615 4.340 -0.000 0.000 0.249 239 L C 0.852 177.803 176.870 0.135 0.000 1.276 239 L CA 0.051 54.980 54.840 0.147 0.000 1.199 239 L CB -0.102 42.009 42.059 0.086 0.000 1.407 239 L HN 0.634 nan 8.230 nan 0.000 0.410 240 A N 1.117 124.021 122.820 0.140 0.000 2.605 240 A HA 0.430 4.750 4.320 -0.000 0.000 0.292 240 A C 1.251 178.906 177.584 0.118 0.000 1.055 240 A CA 0.256 52.368 52.037 0.124 0.000 0.969 240 A CB 0.286 19.389 19.000 0.172 0.000 1.236 240 A HN 0.669 nan 8.150 nan 0.000 0.534 241 G N -0.675 108.168 108.800 0.073 0.000 2.321 241 G HA2 0.100 4.060 3.960 -0.000 0.000 0.287 241 G HA3 0.100 4.060 3.960 -0.000 0.000 0.287 241 G C 1.558 176.481 174.900 0.038 0.000 1.018 241 G CA 1.212 46.336 45.100 0.040 0.000 0.855 241 G HN 2.229 nan 8.290 nan 0.000 0.507 242 G N -1.820 107.007 108.800 0.046 0.000 2.175 242 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.244 242 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.244 242 G C 0.506 175.420 174.900 0.024 0.000 0.982 242 G CA 0.338 45.446 45.100 0.013 0.000 0.641 242 G HN 2.038 nan 8.290 nan 0.000 0.527 243 F N 4.020 123.920 119.950 -0.084 0.000 2.563 243 F HA 0.564 5.091 4.527 -0.000 0.000 0.363 243 F C -1.412 174.332 175.800 -0.093 0.000 1.123 243 F CA -1.398 56.564 58.000 -0.063 0.000 1.307 243 F CB 0.674 39.679 39.000 0.009 0.000 1.115 243 F HN 0.093 nan 8.300 nan 0.000 0.592 244 P HA 0.251 nan 4.420 nan 0.000 0.293 244 P C -1.258 175.869 177.300 -0.288 0.000 1.291 244 P CA -0.674 61.915 63.100 -0.852 0.000 0.867 244 P CB 1.635 32.647 31.700 -1.146 0.000 1.074 245 M N 2.742 122.251 119.600 -0.152 0.000 2.108 245 M HA 0.363 4.843 4.480 -0.000 0.000 0.354 245 M C 0.268 176.531 176.300 -0.062 0.000 1.229 245 M CA -0.544 54.707 55.300 -0.081 0.000 1.081 245 M CB 0.223 32.792 32.600 -0.051 0.000 1.606 245 M HN 0.284 nan 8.290 nan 0.000 0.467 246 I N 1.957 122.494 120.570 -0.055 0.000 2.365 246 I HA 0.112 4.282 4.170 -0.000 0.000 0.291 246 I C 0.715 176.829 176.117 -0.005 0.000 1.004 246 I CA -0.711 60.571 61.300 -0.030 0.000 1.311 246 I CB 0.998 38.975 38.000 -0.039 0.000 1.401 246 I HN 0.600 nan 8.210 nan 0.000 0.491 247 E N 6.668 126.883 120.200 0.025 0.000 2.585 247 E HA -0.021 4.329 4.350 -0.000 0.000 0.252 247 E C -0.383 176.253 176.600 0.060 0.000 0.981 247 E CA 0.505 56.934 56.400 0.048 0.000 0.943 247 E CB 0.468 30.209 29.700 0.068 0.000 0.923 247 E HN 0.355 nan 8.360 nan 0.000 0.486 248 R N 3.235 123.769 120.500 0.056 0.000 2.549 248 R HA 0.262 4.602 4.340 -0.000 0.000 0.259 248 R C -0.259 176.170 176.300 0.214 0.000 1.095 248 R CA -0.884 55.255 56.100 0.064 0.000 1.148 248 R CB 0.364 30.661 30.300 -0.005 0.000 1.181 248 R HN 0.544 nan 8.270 nan 0.000 0.571 249 W N 1.385 122.686 121.300 0.001 0.000 2.274 249 W HA 0.087 4.747 4.660 -0.000 0.000 0.345 249 W C -1.809 174.711 176.519 0.002 0.000 1.265 249 W CA -1.618 55.728 57.345 0.001 0.000 1.293 249 W CB -0.953 28.507 29.460 0.000 0.000 1.175 249 W HN 0.326 nan 8.180 nan 0.000 0.577 250 P HA 0.181 nan 4.420 nan 0.000 0.265 250 P C 0.792 178.152 177.300 0.100 0.000 1.193 250 P CA 1.929 65.084 63.100 0.091 0.000 0.765 250 P CB 0.451 32.163 31.700 0.019 0.000 0.823 251 G N 1.813 110.658 108.800 0.075 0.000 2.234 251 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.235 251 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.235 251 G C 0.142 175.086 174.900 0.072 0.000 0.997 251 G CA -0.307 44.833 45.100 0.066 0.000 0.623 251 G HN 0.461 nan 8.290 nan 0.000 0.514 252 M N 2.704 122.360 119.600 0.092 0.000 2.216 252 M HA 0.383 4.863 4.480 -0.000 0.000 0.356 252 M C -0.854 175.474 176.300 0.046 0.000 1.205 252 M CA -1.497 53.844 55.300 0.069 0.000 1.122 252 M CB 0.473 33.118 32.600 0.076 0.000 1.571 252 M HN 0.184 nan 8.290 nan 0.000 0.464 253 P HA 0.000 nan 4.420 nan 0.000 0.216 253 P CA 0.000 63.113 63.100 0.022 0.000 0.800 253 P CB 0.000 31.708 31.700 0.014 0.000 0.726