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 2nyb_1_A DATA FIRST_RESID 1 DATA SEQUENCE SFELPALPYA KDALAPHISA ETIEYHYGKH HQTYVTNLNN LIKGTAFEGK DATA SEQUENCE SLEEIIRSSE GGVFNNAAEV WNHTFYWNCL APNAGGEPTG KVAEAIAASF DATA SEQUENCE GSFADFKAQF TDAAIKNFGS GWTWLVKNSD GKLAIVSTSN AGTPLTTDAT DATA SEQUENCE PLLTVDVWEH AYYIDYRNAR PGYLEHFWAL VNWEFVAKNL AA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.366 174.600 -0.391 0.000 1.055 1 S CA 0.000 58.081 58.200 -0.198 0.000 1.107 1 S CB 0.000 63.148 63.200 -0.087 0.000 0.593 2 F N 1.439 121.405 119.950 0.028 0.000 2.480 2 F HA 0.673 5.200 4.527 0.000 0.000 0.329 2 F C 0.600 176.405 175.800 0.007 0.000 1.091 2 F CA -0.473 57.544 58.000 0.028 0.000 0.972 2 F CB 1.563 40.587 39.000 0.040 0.000 1.150 2 F HN 0.532 nan 8.300 nan 0.000 0.467 3 E N 2.082 122.395 120.200 0.189 0.000 2.212 3 E HA 0.296 4.646 4.350 0.000 0.000 0.270 3 E C -1.032 175.603 176.600 0.059 0.000 0.956 3 E CA -1.132 55.319 56.400 0.084 0.000 0.825 3 E CB 2.439 32.167 29.700 0.046 0.000 1.167 3 E HN 0.440 nan 8.360 nan 0.000 0.400 4 L N 4.070 125.271 121.223 -0.036 0.000 2.456 4 L HA 0.217 4.557 4.340 0.000 0.000 0.277 4 L C -2.305 174.538 176.870 -0.046 0.000 1.124 4 L CA -1.124 53.628 54.840 -0.147 0.000 0.880 4 L CB -0.118 41.755 42.059 -0.311 0.000 1.192 4 L HN 0.193 nan 8.230 nan 0.000 0.463 5 P HA 0.204 nan 4.420 nan 0.000 0.268 5 P C -0.787 176.564 177.300 0.084 0.000 1.205 5 P CA -0.299 62.834 63.100 0.055 0.000 0.771 5 P CB 0.563 32.310 31.700 0.078 0.000 0.858 6 A N 3.460 126.290 122.820 0.017 0.000 2.561 6 A HA 0.051 4.371 4.320 0.000 0.000 0.234 6 A C 0.372 177.817 177.584 -0.232 0.000 1.055 6 A CA -0.140 51.862 52.037 -0.059 0.000 0.756 6 A CB -0.583 18.360 19.000 -0.096 0.000 0.986 6 A HN 0.602 nan 8.150 nan 0.000 0.505 7 L N 3.003 123.883 121.223 -0.571 0.000 2.514 7 L HA 0.068 4.408 4.340 0.000 0.000 0.280 7 L C -1.142 175.287 176.870 -0.735 0.000 1.223 7 L CA -1.014 53.269 54.840 -0.929 0.000 0.864 7 L CB 0.758 42.041 42.059 -1.294 0.000 1.118 7 L HN 0.594 nan 8.230 nan 0.000 0.494 8 P HA -0.011 nan 4.420 nan 0.000 0.242 8 P C -1.447 175.544 177.300 -0.516 0.000 1.197 8 P CA 0.780 63.493 63.100 -0.643 0.000 0.765 8 P CB 0.068 31.466 31.700 -0.503 0.000 0.936 9 Y N -4.189 115.986 120.300 -0.209 0.000 2.713 9 Y HA 0.703 5.253 4.550 0.000 0.000 0.335 9 Y C -0.340 175.436 175.900 -0.206 0.000 1.222 9 Y CA -2.760 55.238 58.100 -0.170 0.000 1.061 9 Y CB 0.044 38.421 38.460 -0.139 0.000 1.314 9 Y HN -0.237 nan 8.280 nan 0.000 0.453 10 A N 1.237 124.092 122.820 0.058 0.000 2.346 10 A HA 0.334 4.654 4.320 0.000 0.000 0.252 10 A C 1.112 178.715 177.584 0.032 0.000 1.089 10 A CA -0.097 51.932 52.037 -0.013 0.000 0.797 10 A CB 0.277 19.268 19.000 -0.014 0.000 1.047 10 A HN 0.945 nan 8.150 nan 0.000 0.494 11 K N -0.203 120.177 120.400 -0.033 0.000 2.439 11 K HA -0.107 4.214 4.320 0.000 0.000 0.197 11 K C 0.099 176.706 176.600 0.011 0.000 1.041 11 K CA 1.534 57.806 56.287 -0.025 0.000 0.970 11 K CB -0.047 32.424 32.500 -0.049 0.000 0.773 11 K HN 0.668 nan 8.250 nan 0.000 0.479 12 D N 0.712 121.114 120.400 0.003 0.000 2.339 12 D HA 0.057 4.697 4.640 0.000 0.000 0.217 12 D C 1.579 177.863 176.300 -0.027 0.000 1.050 12 D CA 0.371 54.368 54.000 -0.005 0.000 0.856 12 D CB 0.338 41.133 40.800 -0.009 0.000 0.922 12 D HN 0.257 nan 8.370 nan 0.000 0.518 13 A N 0.607 123.397 122.820 -0.050 0.000 2.015 13 A HA 0.034 4.354 4.320 0.000 0.000 0.219 13 A C 2.111 179.593 177.584 -0.171 0.000 1.163 13 A CA 0.647 52.608 52.037 -0.126 0.000 0.646 13 A CB -0.531 18.353 19.000 -0.193 0.000 0.806 13 A HN 0.336 nan 8.150 nan 0.000 0.448 14 L N -0.886 120.248 121.223 -0.149 0.000 2.607 14 L HA 0.265 4.605 4.340 0.000 0.000 0.228 14 L C 1.187 178.087 176.870 0.051 0.000 1.123 14 L CA -0.123 54.678 54.840 -0.065 0.000 0.890 14 L CB -0.387 41.640 42.059 -0.053 0.000 1.103 14 L HN 0.331 nan 8.230 nan 0.000 0.468 15 A N 1.495 124.315 122.820 -0.001 0.000 2.407 15 A HA 0.337 4.657 4.320 0.000 0.000 0.248 15 A C -1.226 176.278 177.584 -0.134 0.000 1.082 15 A CA -0.794 51.221 52.037 -0.037 0.000 0.785 15 A CB -0.163 18.818 19.000 -0.031 0.000 1.020 15 A HN 0.049 nan 8.150 nan 0.000 0.489 16 P HA -0.010 nan 4.420 nan 0.000 0.255 16 P C 0.551 177.742 177.300 -0.182 0.000 1.248 16 P CA 0.598 63.570 63.100 -0.214 0.000 0.807 16 P CB 0.028 31.597 31.700 -0.220 0.000 1.150 17 H N 0.583 119.725 119.070 0.120 0.000 2.353 17 H HA 0.089 4.645 4.556 0.000 0.000 0.300 17 H C 1.041 176.545 175.328 0.294 0.000 1.090 17 H CA 0.956 57.139 56.048 0.224 0.000 1.327 17 H CB 0.042 29.959 29.762 0.259 0.000 1.383 17 H HN 0.232 nan 8.280 nan 0.000 0.508 18 I N 1.380 122.151 120.570 0.334 0.000 2.499 18 I HA 0.084 4.254 4.170 0.000 0.000 0.288 18 I C 0.115 176.352 176.117 0.200 0.000 1.048 18 I CA -0.685 60.822 61.300 0.344 0.000 1.062 18 I CB 2.120 40.377 38.000 0.428 0.000 1.238 18 I HN 0.048 nan 8.210 nan 0.000 0.426 19 S N 4.402 120.196 115.700 0.156 0.000 2.614 19 S HA 0.402 4.872 4.470 0.000 0.000 0.265 19 S C 1.279 175.950 174.600 0.118 0.000 1.303 19 S CA 0.012 58.266 58.200 0.089 0.000 1.000 19 S CB 1.710 64.939 63.200 0.048 0.000 0.935 19 S HN 0.745 nan 8.310 nan 0.000 0.551 20 A N 0.808 123.673 122.820 0.075 0.000 1.908 20 A HA -0.142 4.179 4.320 0.000 0.000 0.218 20 A C 2.138 179.786 177.584 0.107 0.000 1.181 20 A CA 1.858 53.938 52.037 0.071 0.000 0.627 20 A CB -1.251 17.770 19.000 0.035 0.000 0.818 20 A HN 1.024 nan 8.150 nan 0.000 0.445 21 E N -1.122 119.153 120.200 0.125 0.000 2.110 21 E HA -0.191 4.159 4.350 0.000 0.000 0.193 21 E C 2.052 178.840 176.600 0.312 0.000 0.988 21 E CA 1.556 58.075 56.400 0.200 0.000 0.804 21 E CB -0.209 29.607 29.700 0.193 0.000 0.745 21 E HN 0.578 nan 8.360 nan 0.000 0.458 22 T N 0.093 114.812 114.554 0.276 0.000 2.821 22 T HA -0.094 4.256 4.350 0.000 0.000 0.267 22 T C 1.784 176.744 174.700 0.434 0.000 1.046 22 T CA 1.093 63.410 62.100 0.361 0.000 1.139 22 T CB -0.075 68.996 68.868 0.338 0.000 0.871 22 T HN 0.115 nan 8.240 nan 0.000 0.454 23 I N 1.576 122.335 120.570 0.315 0.000 2.252 23 I HA -0.066 4.104 4.170 0.000 0.000 0.245 23 I C 2.452 178.689 176.117 0.199 0.000 1.102 23 I CA 1.351 62.787 61.300 0.227 0.000 1.385 23 I CB -1.490 36.540 38.000 0.050 0.000 1.064 23 I HN 0.534 nan 8.210 nan 0.000 0.414 24 E N 0.673 120.952 120.200 0.133 0.000 2.065 24 E HA -0.279 4.072 4.350 0.000 0.000 0.201 24 E C 2.354 178.935 176.600 -0.031 0.000 1.016 24 E CA 1.985 58.385 56.400 0.001 0.000 0.818 24 E CB -0.188 29.447 29.700 -0.109 0.000 0.749 24 E HN 0.487 nan 8.360 nan 0.000 0.453 25 Y N -0.807 119.611 120.300 0.196 0.000 2.206 25 Y HA -0.077 4.473 4.550 0.000 0.000 0.292 25 Y C 2.483 178.614 175.900 0.385 0.000 1.123 25 Y CA 1.712 59.945 58.100 0.221 0.000 1.142 25 Y CB -0.619 37.963 38.460 0.204 0.000 1.006 25 Y HN 0.257 nan 8.280 nan 0.000 0.518 26 H N -1.842 117.523 119.070 0.491 0.000 2.321 26 H HA -0.245 4.312 4.556 0.000 0.000 0.300 26 H C 1.995 177.674 175.328 0.585 0.000 1.087 26 H CA 1.641 57.993 56.048 0.506 0.000 1.319 26 H CB -0.109 30.058 29.762 0.676 0.000 1.379 26 H HN 0.383 nan 8.280 nan 0.000 0.501 27 Y N 0.123 120.701 120.300 0.464 0.000 2.201 27 Y HA 0.062 4.613 4.550 0.000 0.000 0.292 27 Y C 2.581 178.555 175.900 0.124 0.000 1.119 27 Y CA 1.466 59.713 58.100 0.245 0.000 1.127 27 Y CB -0.536 37.755 38.460 -0.282 0.000 1.019 27 Y HN 0.160 nan 8.280 nan 0.000 0.514 28 G N -0.006 108.831 108.800 0.061 0.000 2.484 28 G HA2 -0.075 3.885 3.960 0.000 0.000 0.218 28 G HA3 -0.075 3.885 3.960 0.000 0.000 0.218 28 G C 1.529 176.347 174.900 -0.137 0.000 1.130 28 G CA 0.552 45.586 45.100 -0.109 0.000 0.784 28 G HN 0.205 nan 8.290 nan 0.000 0.543 29 K N -0.535 119.828 120.400 -0.061 0.000 2.313 29 K HA 0.186 4.506 4.320 0.000 0.000 0.215 29 K C 2.030 178.505 176.600 -0.209 0.000 1.109 29 K CA 0.164 56.370 56.287 -0.136 0.000 0.895 29 K CB -0.616 31.820 32.500 -0.105 0.000 1.234 29 K HN 0.221 nan 8.250 nan 0.000 0.463 30 H N 0.428 119.420 119.070 -0.131 0.000 2.270 30 H HA -0.105 4.451 4.556 0.000 0.000 0.299 30 H C 2.202 177.351 175.328 -0.298 0.000 1.077 30 H CA 1.786 57.631 56.048 -0.338 0.000 1.294 30 H CB -0.186 29.308 29.762 -0.445 0.000 1.371 30 H HN 0.411 nan 8.280 nan 0.000 0.491 31 H N 0.389 119.414 119.070 -0.076 0.000 2.321 31 H HA -0.168 4.388 4.556 0.000 0.000 0.300 31 H C 2.590 177.862 175.328 -0.095 0.000 1.087 31 H CA 1.216 57.232 56.048 -0.054 0.000 1.319 31 H CB 0.408 30.208 29.762 0.063 0.000 1.379 31 H HN 0.173 nan 8.280 nan 0.000 0.501 32 Q N 0.252 119.965 119.800 -0.145 0.000 2.096 32 Q HA -0.130 4.210 4.340 0.000 0.000 0.204 32 Q C 2.252 178.176 176.000 -0.128 0.000 0.982 32 Q CA 2.454 58.132 55.803 -0.208 0.000 0.850 32 Q CB -0.522 28.068 28.738 -0.247 0.000 0.901 32 Q HN 0.350 nan 8.270 nan 0.000 0.422 33 T N -0.098 114.349 114.554 -0.178 0.000 2.788 33 T HA -0.142 4.208 4.350 0.000 0.000 0.268 33 T C 1.150 175.773 174.700 -0.129 0.000 1.044 33 T CA 1.431 63.409 62.100 -0.203 0.000 1.139 33 T CB -0.433 68.239 68.868 -0.326 0.000 0.867 33 T HN 0.337 nan 8.240 nan 0.000 0.454 34 Y N 1.051 121.322 120.300 -0.047 0.000 2.181 34 Y HA -0.103 4.447 4.550 0.000 0.000 0.288 34 Y C 2.550 178.441 175.900 -0.015 0.000 1.146 34 Y CA 0.077 58.164 58.100 -0.022 0.000 1.164 34 Y CB -1.110 37.348 38.460 -0.002 0.000 0.982 34 Y HN 0.022 nan 8.280 nan 0.000 0.515 35 V N -0.821 119.178 119.914 0.141 0.000 2.295 35 V HA -0.313 3.807 4.120 0.000 0.000 0.246 35 V C 2.232 178.364 176.094 0.064 0.000 1.049 35 V CA 2.417 64.761 62.300 0.074 0.000 1.024 35 V CB -1.155 30.677 31.823 0.014 0.000 0.648 35 V HN 0.418 nan 8.190 nan 0.000 0.447 36 T N 0.466 115.034 114.554 0.023 0.000 2.684 36 T HA -0.189 4.162 4.350 0.000 0.000 0.267 36 T C 1.830 176.550 174.700 0.033 0.000 1.036 36 T CA 1.825 63.934 62.100 0.015 0.000 1.148 36 T CB -0.404 68.449 68.868 -0.024 0.000 0.863 36 T HN 0.422 nan 8.240 nan 0.000 0.436 37 N N 1.108 119.828 118.700 0.034 0.000 2.188 37 N HA -0.009 4.731 4.740 0.000 0.000 0.184 37 N C 1.720 177.266 175.510 0.061 0.000 1.018 37 N CA 0.524 53.601 53.050 0.045 0.000 0.858 37 N CB -0.683 37.835 38.487 0.052 0.000 0.989 37 N HN 0.213 nan 8.380 nan 0.000 0.426 38 L N 1.669 122.933 121.223 0.068 0.000 1.989 38 L HA -0.107 4.234 4.340 0.000 0.000 0.211 38 L C 1.568 178.497 176.870 0.098 0.000 1.071 38 L CA 1.748 56.618 54.840 0.050 0.000 0.749 38 L CB -0.933 41.128 42.059 0.004 0.000 0.890 38 L HN 0.069 nan 8.230 nan 0.000 0.431 39 N N 0.304 119.081 118.700 0.129 0.000 2.104 39 N HA -0.194 4.546 4.740 0.000 0.000 0.190 39 N C 1.605 177.173 175.510 0.097 0.000 1.024 39 N CA 1.579 54.713 53.050 0.141 0.000 0.853 39 N CB -0.676 37.883 38.487 0.119 0.000 1.008 39 N HN 0.457 nan 8.380 nan 0.000 0.424 40 N N 0.787 119.530 118.700 0.072 0.000 2.166 40 N HA -0.041 4.699 4.740 0.000 0.000 0.186 40 N C 1.855 177.406 175.510 0.068 0.000 1.019 40 N CA 0.468 53.553 53.050 0.059 0.000 0.856 40 N CB -0.351 38.161 38.487 0.043 0.000 0.993 40 N HN 0.289 nan 8.380 nan 0.000 0.426 41 L N 0.738 122.004 121.223 0.072 0.000 2.156 41 L HA 0.024 4.364 4.340 0.000 0.000 0.208 41 L C 2.027 178.966 176.870 0.114 0.000 1.095 41 L CA 0.699 55.586 54.840 0.078 0.000 0.770 41 L CB -0.238 41.853 42.059 0.053 0.000 0.914 41 L HN 0.204 nan 8.230 nan 0.000 0.439 42 I N -3.528 117.120 120.570 0.129 0.000 3.783 42 I HA 0.050 4.221 4.170 0.000 0.000 0.310 42 I C 1.144 177.361 176.117 0.167 0.000 1.274 42 I CA -0.194 61.224 61.300 0.197 0.000 1.294 42 I CB -0.067 38.072 38.000 0.230 0.000 1.051 42 I HN -0.050 nan 8.210 nan 0.000 0.435 43 K N 2.783 123.253 120.400 0.117 0.000 2.453 43 K HA 0.147 4.467 4.320 0.000 0.000 0.280 43 K C 1.130 177.776 176.600 0.076 0.000 1.045 43 K CA 1.181 57.518 56.287 0.083 0.000 1.059 43 K CB -0.008 32.529 32.500 0.062 0.000 0.901 43 K HN 0.573 nan 8.250 nan 0.000 0.475 44 G N 2.598 111.436 108.800 0.063 0.000 2.148 44 G HA2 -0.287 3.673 3.960 0.000 0.000 0.254 44 G HA3 -0.287 3.673 3.960 0.000 0.000 0.254 44 G C 0.112 175.045 174.900 0.055 0.000 0.981 44 G CA 0.696 45.825 45.100 0.050 0.000 0.670 44 G HN 0.840 nan 8.290 nan 0.000 0.528 45 T N -3.718 110.886 114.554 0.083 0.000 2.938 45 T HA 0.791 5.141 4.350 0.000 0.000 0.285 45 T C 1.444 176.165 174.700 0.036 0.000 1.028 45 T CA 0.331 62.476 62.100 0.076 0.000 1.005 45 T CB 1.795 70.761 68.868 0.164 0.000 1.157 45 T HN 1.366 nan 8.240 nan 0.000 0.550 46 A N -0.230 122.549 122.820 -0.068 0.000 2.248 46 A HA 0.218 4.538 4.320 0.000 0.000 0.210 46 A C 1.377 178.865 177.584 -0.161 0.000 1.174 46 A CA 0.373 52.326 52.037 -0.139 0.000 0.750 46 A CB -1.194 17.675 19.000 -0.219 0.000 0.780 46 A HN 0.730 nan 8.150 nan 0.000 0.478 47 F N 0.708 120.694 119.950 0.060 0.000 2.661 47 F HA 0.086 4.614 4.527 0.000 0.000 0.298 47 F C 1.067 176.923 175.800 0.093 0.000 1.137 47 F CA 0.037 58.088 58.000 0.085 0.000 1.454 47 F CB -0.096 38.965 39.000 0.103 0.000 1.103 47 F HN 0.254 nan 8.300 nan 0.000 0.577 48 E N -0.294 120.028 120.200 0.203 0.000 2.360 48 E HA 0.324 4.675 4.350 0.000 0.000 0.269 48 E C 1.272 177.917 176.600 0.075 0.000 1.022 48 E CA 0.665 57.133 56.400 0.113 0.000 0.887 48 E CB 0.477 30.216 29.700 0.065 0.000 0.990 48 E HN 0.326 nan 8.360 nan 0.000 0.426 49 G N 3.098 111.923 108.800 0.041 0.000 2.241 49 G HA2 -0.294 3.667 3.960 0.000 0.000 0.244 49 G HA3 -0.294 3.667 3.960 0.000 0.000 0.244 49 G C 0.186 175.128 174.900 0.071 0.000 0.998 49 G CA -0.074 45.046 45.100 0.033 0.000 0.621 49 G HN 0.436 nan 8.290 nan 0.000 0.519 50 K N 1.842 122.324 120.400 0.137 0.000 2.218 50 K HA 0.508 4.828 4.320 0.000 0.000 0.276 50 K C 1.144 177.899 176.600 0.259 0.000 1.022 50 K CA 0.328 56.730 56.287 0.193 0.000 0.946 50 K CB 1.100 33.760 32.500 0.266 0.000 1.000 50 K HN 0.494 nan 8.250 nan 0.000 0.468 51 S N 2.190 118.031 115.700 0.234 0.000 2.596 51 S HA -0.012 4.458 4.470 0.000 0.000 0.260 51 S C 1.224 176.035 174.600 0.352 0.000 1.336 51 S CA -0.614 57.770 58.200 0.307 0.000 0.993 51 S CB 0.538 63.863 63.200 0.208 0.000 0.923 51 S HN 0.581 nan 8.310 nan 0.000 0.567 52 L N 1.179 122.609 121.223 0.343 0.000 2.012 52 L HA -0.081 4.259 4.340 0.000 0.000 0.210 52 L C 2.529 179.398 176.870 -0.002 0.000 1.073 52 L CA 1.999 56.849 54.840 0.018 0.000 0.748 52 L CB -1.183 40.854 42.059 -0.037 0.000 0.891 52 L HN 0.907 nan 8.230 nan 0.000 0.431 53 E N -0.956 119.269 120.200 0.042 0.000 2.150 53 E HA -0.211 4.139 4.350 0.000 0.000 0.193 53 E C 2.007 178.585 176.600 -0.036 0.000 0.985 53 E CA 1.129 57.478 56.400 -0.085 0.000 0.814 53 E CB -0.055 29.603 29.700 -0.069 0.000 0.752 53 E HN 0.614 nan 8.360 nan 0.000 0.466 54 E N 0.680 120.912 120.200 0.053 0.000 2.072 54 E HA -0.154 4.196 4.350 0.000 0.000 0.191 54 E C 2.085 178.759 176.600 0.123 0.000 0.985 54 E CA 0.759 57.211 56.400 0.086 0.000 0.801 54 E CB -0.016 29.757 29.700 0.122 0.000 0.750 54 E HN 0.252 nan 8.360 nan 0.000 0.452 55 I N 0.913 121.560 120.570 0.129 0.000 2.179 55 I HA -0.291 3.879 4.170 0.000 0.000 0.242 55 I C 2.333 178.460 176.117 0.017 0.000 1.088 55 I CA 1.114 62.471 61.300 0.095 0.000 1.357 55 I CB -0.278 37.703 38.000 -0.033 0.000 1.051 55 I HN 0.113 nan 8.210 nan 0.000 0.409 56 I N 0.432 120.967 120.570 -0.059 0.000 2.264 56 I HA -0.291 3.879 4.170 0.000 0.000 0.248 56 I C 2.288 178.474 176.117 0.115 0.000 1.111 56 I CA 1.542 62.808 61.300 -0.057 0.000 1.382 56 I CB -0.327 37.519 38.000 -0.256 0.000 1.060 56 I HN 0.156 nan 8.210 nan 0.000 0.418 57 R N 0.050 120.574 120.500 0.040 0.000 2.310 57 R HA 0.047 4.387 4.340 0.000 0.000 0.202 57 R C 1.109 177.454 176.300 0.074 0.000 0.933 57 R CA 0.840 56.961 56.100 0.035 0.000 1.054 57 R CB 0.091 30.381 30.300 -0.017 0.000 0.985 57 R HN 0.379 nan 8.270 nan 0.000 0.489 58 S N -1.573 114.215 115.700 0.146 0.000 3.031 58 S HA 0.145 4.615 4.470 0.000 0.000 0.253 58 S C -0.011 174.775 174.600 0.310 0.000 0.996 58 S CA -0.636 57.681 58.200 0.195 0.000 1.098 58 S CB 0.517 63.847 63.200 0.217 0.000 1.042 58 S HN 0.090 nan 8.310 nan 0.000 0.593 59 S N 0.202 116.045 115.700 0.238 0.000 2.667 59 S HA 0.836 5.306 4.470 0.000 0.000 0.292 59 S C -1.021 173.658 174.600 0.131 0.000 1.126 59 S CA -0.672 57.662 58.200 0.222 0.000 0.881 59 S CB 2.078 65.259 63.200 -0.033 0.000 1.132 59 S HN 0.365 nan 8.310 nan 0.000 0.492 60 E N -0.660 119.611 120.200 0.119 0.000 2.450 60 E HA 0.648 4.998 4.350 0.000 0.000 0.272 60 E C 0.524 177.194 176.600 0.117 0.000 0.967 60 E CA -0.831 55.594 56.400 0.041 0.000 0.818 60 E CB 1.470 31.174 29.700 0.006 0.000 1.401 60 E HN 1.138 nan 8.360 nan 0.000 0.450 61 G N 0.183 109.041 108.800 0.097 0.000 2.614 61 G HA2 -0.400 3.560 3.960 0.000 0.000 0.303 61 G HA3 -0.400 3.560 3.960 0.000 0.000 0.303 61 G C 0.886 175.881 174.900 0.158 0.000 1.270 61 G CA 0.330 45.501 45.100 0.118 0.000 0.988 61 G HN 0.779 nan 8.290 nan 0.000 0.551 62 G N -1.032 107.838 108.800 0.116 0.000 2.418 62 G HA2 0.071 4.031 3.960 0.000 0.000 0.217 62 G HA3 0.071 4.031 3.960 0.000 0.000 0.217 62 G C 1.904 176.841 174.900 0.063 0.000 1.158 62 G CA 2.422 47.585 45.100 0.103 0.000 0.771 62 G HN 1.240 nan 8.290 nan 0.000 0.545 63 V N 0.413 120.337 119.914 0.016 0.000 2.287 63 V HA -0.168 3.952 4.120 0.000 0.000 0.248 63 V C 2.317 178.343 176.094 -0.114 0.000 1.053 63 V CA 1.987 64.218 62.300 -0.116 0.000 1.027 63 V CB -0.666 30.965 31.823 -0.321 0.000 0.646 63 V HN 0.393 nan 8.190 nan 0.000 0.447 64 F N 1.794 121.661 119.950 -0.139 0.000 2.069 64 F HA -0.207 4.320 4.527 0.000 0.000 0.298 64 F C 2.383 178.143 175.800 -0.067 0.000 1.113 64 F CA 2.129 60.062 58.000 -0.111 0.000 1.214 64 F CB -0.467 38.494 39.000 -0.064 0.000 0.978 64 F HN 0.174 nan 8.300 nan 0.000 0.474 65 N N 0.873 119.606 118.700 0.055 0.000 2.069 65 N HA -0.215 4.525 4.740 0.000 0.000 0.191 65 N C 1.428 176.851 175.510 -0.145 0.000 1.031 65 N CA 1.941 54.998 53.050 0.010 0.000 0.852 65 N CB -0.891 37.719 38.487 0.206 0.000 1.018 65 N HN 0.466 nan 8.380 nan 0.000 0.423 66 N N 0.543 119.201 118.700 -0.070 0.000 2.135 66 N HA 0.008 4.748 4.740 0.000 0.000 0.186 66 N C 1.777 177.164 175.510 -0.206 0.000 1.027 66 N CA 1.240 54.261 53.050 -0.048 0.000 0.849 66 N CB -0.162 38.365 38.487 0.067 0.000 1.002 66 N HN 0.211 nan 8.380 nan 0.000 0.425 67 A N 1.002 123.654 122.820 -0.280 0.000 1.877 67 A HA -0.014 4.306 4.320 0.000 0.000 0.216 67 A C 2.293 179.660 177.584 -0.362 0.000 1.186 67 A CA 1.793 53.628 52.037 -0.336 0.000 0.620 67 A CB -1.097 17.689 19.000 -0.355 0.000 0.822 67 A HN 0.329 nan 8.150 nan 0.000 0.443 68 A N -0.512 121.965 122.820 -0.573 0.000 1.877 68 A HA -0.163 4.157 4.320 0.000 0.000 0.216 68 A C 1.956 179.329 177.584 -0.351 0.000 1.186 68 A CA 1.695 53.392 52.037 -0.566 0.000 0.620 68 A CB -0.466 17.945 19.000 -0.982 0.000 0.822 68 A HN 0.483 nan 8.150 nan 0.000 0.443 69 E N -0.116 119.825 120.200 -0.432 0.000 2.110 69 E HA -0.110 4.241 4.350 0.000 0.000 0.193 69 E C 2.200 178.666 176.600 -0.225 0.000 0.988 69 E CA 1.214 57.318 56.400 -0.493 0.000 0.804 69 E CB -0.480 28.388 29.700 -1.386 0.000 0.745 69 E HN 0.412 nan 8.360 nan 0.000 0.458 70 V N 0.178 120.004 119.914 -0.147 0.000 2.287 70 V HA -0.241 3.879 4.120 0.000 0.000 0.248 70 V C 2.027 178.218 176.094 0.162 0.000 1.053 70 V CA 1.998 64.368 62.300 0.117 0.000 1.027 70 V CB -0.611 31.238 31.823 0.044 0.000 0.646 70 V HN 0.376 nan 8.190 nan 0.000 0.447 71 W N 1.251 122.482 121.300 -0.115 0.000 2.355 71 W HA -0.157 4.503 4.660 0.000 0.000 0.309 71 W C 2.446 178.912 176.519 -0.090 0.000 1.206 71 W CA 1.777 59.078 57.345 -0.074 0.000 1.284 71 W CB -0.238 29.130 29.460 -0.153 0.000 1.145 71 W HN 0.240 nan 8.180 nan 0.000 0.502 72 N N -0.483 118.263 118.700 0.076 0.000 2.104 72 N HA -0.219 4.521 4.740 0.000 0.000 0.190 72 N C 1.281 176.487 175.510 -0.507 0.000 1.024 72 N CA 2.139 54.976 53.050 -0.354 0.000 0.853 72 N CB -1.086 36.732 38.487 -1.114 0.000 1.008 72 N HN 0.352 nan 8.380 nan 0.000 0.424 73 H N -0.213 118.622 119.070 -0.391 0.000 2.357 73 H HA -0.030 4.526 4.556 0.000 0.000 0.301 73 H C 2.185 177.264 175.328 -0.414 0.000 1.082 73 H CA 1.999 57.721 56.048 -0.544 0.000 1.342 73 H CB -0.478 28.657 29.762 -1.046 0.000 1.389 73 H HN 0.388 nan 8.280 nan 0.000 0.511 74 T N -1.528 113.035 114.554 0.016 0.000 2.788 74 T HA -0.225 4.125 4.350 0.000 0.000 0.268 74 T C 1.932 176.583 174.700 -0.083 0.000 1.044 74 T CA 1.178 63.385 62.100 0.177 0.000 1.139 74 T CB -0.642 68.300 68.868 0.124 0.000 0.867 74 T HN 0.271 nan 8.240 nan 0.000 0.454 75 F N 0.955 120.658 119.950 -0.411 0.000 2.113 75 F HA 0.003 4.530 4.527 0.000 0.000 0.297 75 F C 2.299 178.023 175.800 -0.127 0.000 1.103 75 F CA 0.785 58.586 58.000 -0.331 0.000 1.248 75 F CB -0.570 38.121 39.000 -0.515 0.000 0.999 75 F HN 0.130 nan 8.300 nan 0.000 0.475 76 Y N -0.321 119.881 120.300 -0.163 0.000 2.128 76 Y HA -0.301 4.249 4.550 0.000 0.000 0.284 76 Y C 1.972 177.717 175.900 -0.258 0.000 1.154 76 Y CA 1.983 59.948 58.100 -0.224 0.000 1.149 76 Y CB -1.139 37.118 38.460 -0.338 0.000 0.976 76 Y HN 0.188 nan 8.280 nan 0.000 0.505 77 W N 0.491 121.755 121.300 -0.061 0.000 2.374 77 W HA -0.198 4.462 4.660 0.000 0.000 0.288 77 W C 2.166 178.513 176.519 -0.287 0.000 1.218 77 W CA 0.709 57.956 57.345 -0.163 0.000 1.245 77 W CB -0.448 28.946 29.460 -0.110 0.000 1.126 77 W HN 0.027 nan 8.180 nan 0.000 0.545 78 N N -0.316 118.172 118.700 -0.353 0.000 2.396 78 N HA -0.094 4.646 4.740 0.000 0.000 0.180 78 N C 1.206 176.238 175.510 -0.796 0.000 1.028 78 N CA 1.093 53.636 53.050 -0.845 0.000 0.893 78 N CB -0.570 36.845 38.487 -1.785 0.000 0.967 78 N HN 0.163 nan 8.380 nan 0.000 0.440 79 C N 0.641 119.643 119.300 -0.497 0.000 2.522 79 C HA 0.215 4.675 4.460 0.000 0.000 0.271 79 C C 1.077 175.888 174.990 -0.298 0.000 1.425 79 C CA -0.198 58.678 59.018 -0.237 0.000 1.751 79 C CB -1.175 26.494 27.740 -0.119 0.000 1.775 79 C HN 0.195 nan 8.230 nan 0.000 0.557 80 L N 0.209 121.281 121.223 -0.252 0.000 2.333 80 L HA 0.801 5.141 4.340 0.000 0.000 0.269 80 L C -0.189 176.569 176.870 -0.187 0.000 1.010 80 L CA -0.197 54.487 54.840 -0.260 0.000 0.818 80 L CB 1.386 43.311 42.059 -0.224 0.000 1.306 80 L HN 0.033 nan 8.230 nan 0.000 0.430 81 A N 2.214 124.863 122.820 -0.285 0.000 2.605 81 A HA 0.816 5.136 4.320 0.000 0.000 0.294 81 A C -2.947 174.472 177.584 -0.275 0.000 1.062 81 A CA -1.086 50.785 52.037 -0.276 0.000 0.682 81 A CB 1.788 20.718 19.000 -0.117 0.000 1.278 81 A HN 0.378 nan 8.150 nan 0.000 0.410 82 P HA 0.176 nan 4.420 nan 0.000 0.274 82 P C 0.029 177.282 177.300 -0.079 0.000 1.237 82 P CA 0.258 63.270 63.100 -0.147 0.000 0.793 82 P CB 0.392 32.017 31.700 -0.126 0.000 0.977 83 N N -1.214 117.463 118.700 -0.039 0.000 2.714 83 N HA -0.209 4.531 4.740 0.000 0.000 0.252 83 N C -0.564 174.934 175.510 -0.020 0.000 1.014 83 N CA 1.068 54.108 53.050 -0.017 0.000 0.735 83 N CB -1.301 37.180 38.487 -0.010 0.000 0.924 83 N HN 0.621 nan 8.380 nan 0.000 0.540 84 A N -0.852 121.945 122.820 -0.039 0.000 3.955 84 A HA 0.950 5.270 4.320 0.000 0.000 0.175 84 A C 1.354 178.926 177.584 -0.020 0.000 0.682 84 A CA 0.543 52.560 52.037 -0.033 0.000 0.834 84 A CB -0.013 18.929 19.000 -0.097 0.000 1.657 84 A HN 1.488 nan 8.150 nan 0.000 0.820 85 G N -1.680 107.090 108.800 -0.051 0.000 2.562 85 G HA2 0.378 4.338 3.960 0.000 0.000 0.250 85 G HA3 0.378 4.338 3.960 0.000 0.000 0.250 85 G C 1.588 176.629 174.900 0.235 0.000 1.269 85 G CA 1.054 46.172 45.100 0.031 0.000 0.919 85 G HN 2.907 nan 8.290 nan 0.000 0.574 86 G N -0.913 107.990 108.800 0.172 0.000 2.566 86 G HA2 0.018 3.979 3.960 0.000 0.000 0.280 86 G HA3 0.018 3.979 3.960 0.000 0.000 0.280 86 G C 0.014 174.920 174.900 0.010 0.000 1.225 86 G CA 1.348 46.496 45.100 0.080 0.000 0.966 86 G HN 1.630 nan 8.290 nan 0.000 0.560 87 E N 1.494 121.494 120.200 -0.333 0.000 2.256 87 E HA 0.531 4.881 4.350 0.000 0.000 0.267 87 E C -2.296 173.670 176.600 -1.057 0.000 0.892 87 E CA -1.662 54.162 56.400 -0.960 0.000 0.775 87 E CB 2.469 31.627 29.700 -0.903 0.000 1.207 87 E HN 0.474 nan 8.360 nan 0.000 0.420 88 P HA 0.047 nan 4.420 nan 0.000 0.274 88 P C -0.500 176.461 177.300 -0.566 0.000 1.246 88 P CA -0.232 62.207 63.100 -1.101 0.000 0.795 88 P CB 0.874 31.845 31.700 -1.214 0.000 1.006 89 T N -3.736 110.626 114.554 -0.321 0.000 2.883 89 T HA 0.633 4.983 4.350 0.000 0.000 0.284 89 T C 0.742 175.363 174.700 -0.130 0.000 1.041 89 T CA 0.038 62.020 62.100 -0.196 0.000 1.007 89 T CB 0.929 69.718 68.868 -0.131 0.000 1.220 89 T HN 0.723 nan 8.240 nan 0.000 0.552 90 G N 1.293 110.040 108.800 -0.088 0.000 2.634 90 G HA2 -0.317 3.643 3.960 0.000 0.000 0.309 90 G HA3 -0.317 3.643 3.960 0.000 0.000 0.309 90 G C 0.935 175.806 174.900 -0.048 0.000 1.265 90 G CA 0.656 45.724 45.100 -0.054 0.000 0.998 90 G HN 0.846 nan 8.290 nan 0.000 0.551 91 K N -0.116 120.269 120.400 -0.026 0.000 2.057 91 K HA -0.013 4.307 4.320 0.000 0.000 0.207 91 K C 2.837 179.428 176.600 -0.016 0.000 1.049 91 K CA 1.632 57.911 56.287 -0.013 0.000 0.931 91 K CB -0.769 31.733 32.500 0.004 0.000 0.714 91 K HN 0.356 nan 8.250 nan 0.000 0.440 92 V N 1.558 121.457 119.914 -0.024 0.000 2.295 92 V HA -0.234 3.886 4.120 0.000 0.000 0.246 92 V C 2.528 178.566 176.094 -0.093 0.000 1.049 92 V CA 1.935 64.216 62.300 -0.031 0.000 1.024 92 V CB -0.841 30.982 31.823 0.000 0.000 0.648 92 V HN 0.290 nan 8.190 nan 0.000 0.447 93 A N 0.883 123.612 122.820 -0.151 0.000 1.908 93 A HA -0.291 4.029 4.320 0.000 0.000 0.218 93 A C 2.264 179.808 177.584 -0.067 0.000 1.181 93 A CA 2.159 54.099 52.037 -0.161 0.000 0.627 93 A CB -0.565 18.319 19.000 -0.194 0.000 0.818 93 A HN 0.801 nan 8.150 nan 0.000 0.445 94 E N -0.198 119.975 120.200 -0.046 0.000 2.106 94 E HA 0.006 4.356 4.350 0.000 0.000 0.192 94 E C 1.992 178.595 176.600 0.004 0.000 0.984 94 E CA 1.030 57.420 56.400 -0.017 0.000 0.806 94 E CB -0.407 29.283 29.700 -0.017 0.000 0.750 94 E HN 0.466 nan 8.360 nan 0.000 0.458 95 A N 1.702 124.526 122.820 0.007 0.000 1.898 95 A HA -0.053 4.267 4.320 0.000 0.000 0.216 95 A C 2.263 179.886 177.584 0.065 0.000 1.181 95 A CA 1.135 53.189 52.037 0.028 0.000 0.620 95 A CB -0.557 18.463 19.000 0.034 0.000 0.819 95 A HN 0.284 nan 8.150 nan 0.000 0.442 96 I N -0.297 120.311 120.570 0.064 0.000 2.202 96 I HA -0.255 3.915 4.170 0.000 0.000 0.242 96 I C 2.987 179.239 176.117 0.225 0.000 1.091 96 I CA 1.000 62.391 61.300 0.152 0.000 1.368 96 I CB -0.343 37.631 38.000 -0.043 0.000 1.058 96 I HN 0.358 nan 8.210 nan 0.000 0.410 97 A N 0.789 123.681 122.820 0.120 0.000 1.908 97 A HA -0.195 4.125 4.320 0.000 0.000 0.218 97 A C 2.521 180.154 177.584 0.081 0.000 1.181 97 A CA 1.959 54.060 52.037 0.107 0.000 0.627 97 A CB -0.817 18.216 19.000 0.055 0.000 0.818 97 A HN 0.445 nan 8.150 nan 0.000 0.445 98 A N -1.208 121.640 122.820 0.047 0.000 1.930 98 A HA -0.052 4.269 4.320 0.000 0.000 0.217 98 A C 2.458 180.024 177.584 -0.031 0.000 1.175 98 A CA 2.143 54.186 52.037 0.010 0.000 0.627 98 A CB -0.682 18.317 19.000 -0.000 0.000 0.815 98 A HN 0.547 nan 8.150 nan 0.000 0.443 99 S N -2.004 113.658 115.700 -0.062 0.000 2.421 99 S HA 0.101 4.571 4.470 0.000 0.000 0.224 99 S C 1.130 175.474 174.600 -0.427 0.000 1.035 99 S CA 0.805 58.823 58.200 -0.304 0.000 0.953 99 S CB -0.271 62.638 63.200 -0.486 0.000 0.810 99 S HN 0.456 nan 8.310 nan 0.000 0.497 100 F N 0.468 120.461 119.950 0.072 0.000 2.682 100 F HA 0.427 4.954 4.527 0.000 0.000 0.308 100 F C 1.867 177.708 175.800 0.068 0.000 1.093 100 F CA 0.242 58.302 58.000 0.099 0.000 1.244 100 F CB 0.573 39.681 39.000 0.179 0.000 1.052 100 F HN 0.372 nan 8.300 nan 0.000 0.573 101 G N 0.522 109.425 108.800 0.171 0.000 2.812 101 G HA2 -0.274 3.686 3.960 0.000 0.000 0.219 101 G HA3 -0.274 3.686 3.960 0.000 0.000 0.219 101 G C 0.368 175.336 174.900 0.114 0.000 1.275 101 G CA 0.232 45.399 45.100 0.111 0.000 0.769 101 G HN 0.736 nan 8.290 nan 0.000 0.527 102 S N -1.139 114.651 115.700 0.149 0.000 2.596 102 S HA 0.667 5.137 4.470 0.000 0.000 0.270 102 S C 0.356 175.052 174.600 0.160 0.000 1.155 102 S CA 0.380 58.658 58.200 0.129 0.000 0.827 102 S CB 1.462 64.712 63.200 0.083 0.000 1.130 102 S HN 1.258 nan 8.310 nan 0.000 0.467 103 F N 1.983 121.941 119.950 0.014 0.000 2.134 103 F HA 0.078 4.605 4.527 0.000 0.000 0.299 103 F C 2.455 178.251 175.800 -0.006 0.000 1.097 103 F CA 2.115 60.115 58.000 0.001 0.000 1.264 103 F CB -0.811 38.123 39.000 -0.110 0.000 1.001 103 F HN 0.836 nan 8.300 nan 0.000 0.479 104 A N -0.004 122.785 122.820 -0.052 0.000 1.908 104 A HA -0.213 4.107 4.320 0.000 0.000 0.218 104 A C 2.088 179.536 177.584 -0.227 0.000 1.181 104 A CA 2.041 53.973 52.037 -0.175 0.000 0.627 104 A CB -1.014 17.956 19.000 -0.050 0.000 0.818 104 A HN 0.485 nan 8.150 nan 0.000 0.445 105 D N -1.127 119.215 120.400 -0.097 0.000 2.097 105 D HA -0.136 4.505 4.640 0.000 0.000 0.197 105 D C 1.698 177.935 176.300 -0.105 0.000 0.984 105 D CA 1.504 55.479 54.000 -0.042 0.000 0.826 105 D CB -0.404 40.445 40.800 0.082 0.000 0.973 105 D HN 0.493 nan 8.370 nan 0.000 0.460 106 F N 2.457 122.223 119.950 -0.307 0.000 2.095 106 F HA -0.210 4.317 4.527 0.000 0.000 0.298 106 F C 2.260 177.757 175.800 -0.506 0.000 1.104 106 F CA 1.645 59.283 58.000 -0.603 0.000 1.232 106 F CB -0.197 38.325 39.000 -0.797 0.000 0.987 106 F HN -0.230 nan 8.300 nan 0.000 0.475 107 K N 0.405 120.182 120.400 -1.039 0.000 2.032 107 K HA -0.181 4.139 4.320 0.000 0.000 0.209 107 K C 2.267 178.491 176.600 -0.625 0.000 1.048 107 K CA 1.426 56.977 56.287 -1.227 0.000 0.927 107 K CB -0.578 31.076 32.500 -1.410 0.000 0.712 107 K HN 0.358 nan 8.250 nan 0.000 0.441 108 A N 1.049 123.617 122.820 -0.421 0.000 1.877 108 A HA -0.227 4.093 4.320 0.000 0.000 0.216 108 A C 2.051 179.554 177.584 -0.134 0.000 1.186 108 A CA 1.699 53.610 52.037 -0.210 0.000 0.620 108 A CB -0.580 18.332 19.000 -0.147 0.000 0.822 108 A HN 0.515 nan 8.150 nan 0.000 0.443 109 Q N -2.056 117.649 119.800 -0.157 0.000 2.079 109 Q HA -0.115 4.225 4.340 0.000 0.000 0.200 109 Q C 1.920 177.884 176.000 -0.060 0.000 0.974 109 Q CA 1.517 57.279 55.803 -0.069 0.000 0.840 109 Q CB -0.264 28.480 28.738 0.011 0.000 0.898 109 Q HN 0.736 nan 8.270 nan 0.000 0.430 110 F N 1.147 120.892 119.950 -0.342 0.000 2.113 110 F HA -0.202 4.326 4.527 0.000 0.000 0.297 110 F C 2.188 177.951 175.800 -0.062 0.000 1.103 110 F CA 1.600 59.467 58.000 -0.222 0.000 1.248 110 F CB -0.305 38.444 39.000 -0.418 0.000 0.999 110 F HN -0.061 nan 8.300 nan 0.000 0.475 111 T N 0.015 114.733 114.554 0.273 0.000 2.684 111 T HA -0.209 4.141 4.350 0.000 0.000 0.267 111 T C 1.519 176.221 174.700 0.003 0.000 1.036 111 T CA 1.754 63.973 62.100 0.198 0.000 1.148 111 T CB -0.438 68.571 68.868 0.234 0.000 0.863 111 T HN 0.254 nan 8.240 nan 0.000 0.436 112 D N 1.059 121.448 120.400 -0.018 0.000 2.144 112 D HA 0.001 4.641 4.640 0.000 0.000 0.199 112 D C 2.339 178.602 176.300 -0.061 0.000 0.984 112 D CA 1.145 55.124 54.000 -0.035 0.000 0.834 112 D CB -0.355 40.431 40.800 -0.023 0.000 0.955 112 D HN 0.405 nan 8.370 nan 0.000 0.465 113 A N 1.028 123.789 122.820 -0.098 0.000 1.898 113 A HA -0.017 4.303 4.320 0.000 0.000 0.216 113 A C 2.316 179.795 177.584 -0.175 0.000 1.181 113 A CA 2.033 53.996 52.037 -0.123 0.000 0.620 113 A CB -0.585 18.326 19.000 -0.147 0.000 0.819 113 A HN 0.231 nan 8.150 nan 0.000 0.442 114 A N -0.190 122.466 122.820 -0.274 0.000 1.930 114 A HA -0.013 4.307 4.320 0.000 0.000 0.217 114 A C 1.962 179.443 177.584 -0.172 0.000 1.175 114 A CA 1.547 53.410 52.037 -0.291 0.000 0.627 114 A CB -0.441 18.317 19.000 -0.404 0.000 0.815 114 A HN 0.379 nan 8.150 nan 0.000 0.443 115 I N 0.119 120.615 120.570 -0.123 0.000 2.226 115 I HA -0.182 3.988 4.170 0.000 0.000 0.245 115 I C 2.094 178.187 176.117 -0.039 0.000 1.100 115 I CA 1.563 62.816 61.300 -0.079 0.000 1.374 115 I CB -1.146 36.822 38.000 -0.053 0.000 1.057 115 I HN 0.331 nan 8.210 nan 0.000 0.413 116 K N 0.249 120.631 120.400 -0.031 0.000 2.365 116 K HA -0.089 4.231 4.320 0.000 0.000 0.199 116 K C 0.780 177.404 176.600 0.039 0.000 1.045 116 K CA -0.043 56.249 56.287 0.008 0.000 0.962 116 K CB -0.198 32.301 32.500 -0.002 0.000 0.759 116 K HN 0.143 nan 8.250 nan 0.000 0.469 117 N N 1.472 120.171 118.700 -0.002 0.000 2.423 117 N HA -0.086 4.654 4.740 0.000 0.000 0.275 117 N C -1.146 174.388 175.510 0.040 0.000 1.283 117 N CA 0.148 53.204 53.050 0.010 0.000 0.932 117 N CB -0.088 38.367 38.487 -0.054 0.000 1.185 117 N HN -0.077 nan 8.380 nan 0.000 0.483 118 F N 3.840 123.748 119.950 -0.069 0.000 2.427 118 F HA 0.484 5.011 4.527 0.000 0.000 0.352 118 F C 1.278 177.012 175.800 -0.110 0.000 1.100 118 F CA 1.031 58.986 58.000 -0.075 0.000 1.191 118 F CB 0.272 39.238 39.000 -0.056 0.000 1.128 118 F HN 0.719 nan 8.300 nan 0.000 0.533 119 G N 3.326 111.641 108.800 -0.808 0.000 2.542 119 G HA2 -0.181 3.779 3.960 0.000 0.000 0.235 119 G HA3 -0.181 3.779 3.960 0.000 0.000 0.235 119 G C -0.741 173.847 174.900 -0.519 0.000 1.286 119 G CA -0.423 44.281 45.100 -0.660 0.000 0.904 119 G HN 0.862 nan 8.290 nan 0.000 0.577 120 S N 0.514 115.827 115.700 -0.644 0.000 2.586 120 S HA 0.783 5.253 4.470 0.000 0.000 0.274 120 S C 0.805 174.977 174.600 -0.714 0.000 1.281 120 S CA 0.977 58.571 58.200 -1.010 0.000 1.035 120 S CB 1.151 63.196 63.200 -1.926 0.000 0.962 120 S HN 2.274 nan 8.310 nan 0.000 0.512 121 G N 0.750 109.196 108.800 -0.591 0.000 2.367 121 G HA2 0.404 4.365 3.960 0.000 0.000 0.272 121 G HA3 0.404 4.365 3.960 0.000 0.000 0.272 121 G C -2.588 172.164 174.900 -0.247 0.000 1.271 121 G CA -0.888 44.160 45.100 -0.087 0.000 0.893 121 G HN 0.573 nan 8.290 nan 0.000 0.485 122 W N -0.574 120.735 121.300 0.015 0.000 3.127 122 W HA 0.681 5.341 4.660 0.001 0.000 0.330 122 W C -0.426 175.916 176.519 -0.296 0.000 1.187 122 W CA -0.528 56.682 57.345 -0.225 0.000 1.198 122 W CB 2.425 31.707 29.460 -0.296 0.000 1.408 122 W HN 0.506 nan 8.180 nan 0.000 0.529 123 T N 1.545 115.908 114.554 -0.318 0.000 2.841 123 T HA 0.534 4.884 4.350 0.000 0.000 0.283 123 T C -1.494 172.985 174.700 -0.368 0.000 1.000 123 T CA -0.456 61.439 62.100 -0.341 0.000 0.977 123 T CB 0.813 69.343 68.868 -0.564 0.000 0.979 123 T HN 0.257 nan 8.240 nan 0.000 0.446 124 W N 2.221 123.577 121.300 0.095 0.000 2.844 124 W HA 0.687 5.347 4.660 0.000 0.000 0.340 124 W C -0.909 175.912 176.519 0.502 0.000 1.093 124 W CA -1.007 56.553 57.345 0.358 0.000 1.212 124 W CB 1.076 30.680 29.460 0.240 0.000 1.422 124 W HN 0.397 nan 8.180 nan 0.000 0.515 125 L N 4.746 126.518 121.223 0.915 0.000 2.275 125 L HA 0.786 5.127 4.340 0.000 0.000 0.288 125 L C -0.380 176.821 176.870 0.551 0.000 1.046 125 L CA -0.787 54.497 54.840 0.739 0.000 0.805 125 L CB 0.554 43.033 42.059 0.700 0.000 1.193 125 L HN 0.341 nan 8.230 nan 0.000 0.426 126 V N 2.130 122.294 119.914 0.417 0.000 3.001 126 V HA 0.661 4.781 4.120 0.000 0.000 0.314 126 V C -0.772 175.448 176.094 0.209 0.000 1.099 126 V CA -1.029 61.428 62.300 0.262 0.000 0.989 126 V CB 1.774 33.685 31.823 0.146 0.000 1.040 126 V HN 0.847 nan 8.190 nan 0.000 0.434 127 K N 2.578 123.063 120.400 0.141 0.000 2.339 127 K HA 0.471 4.792 4.320 0.000 0.000 0.264 127 K C -0.089 176.545 176.600 0.057 0.000 0.986 127 K CA -0.399 55.949 56.287 0.100 0.000 0.866 127 K CB 0.824 33.377 32.500 0.089 0.000 1.103 127 K HN 0.961 nan 8.250 nan 0.000 0.441 128 N N 0.621 119.348 118.700 0.046 0.000 2.399 128 N HA -0.066 4.674 4.740 0.000 0.000 0.250 128 N C 0.977 176.495 175.510 0.013 0.000 1.272 128 N CA -0.123 52.940 53.050 0.020 0.000 0.928 128 N CB 0.823 39.320 38.487 0.017 0.000 1.158 128 N HN 0.649 nan 8.380 nan 0.000 0.463 129 S N -0.268 115.433 115.700 0.002 0.000 2.474 129 S HA -0.133 4.337 4.470 0.000 0.000 0.235 129 S C 0.855 175.457 174.600 0.003 0.000 0.997 129 S CA 0.947 59.148 58.200 0.001 0.000 0.949 129 S CB -0.209 62.988 63.200 -0.006 0.000 0.766 129 S HN 0.729 nan 8.310 nan 0.000 0.517 130 D N 0.141 120.543 120.400 0.002 0.000 2.340 130 D HA 0.274 4.914 4.640 0.000 0.000 0.220 130 D C 1.420 177.721 176.300 0.003 0.000 1.039 130 D CA 0.544 54.544 54.000 0.001 0.000 0.866 130 D CB -0.545 40.253 40.800 -0.002 0.000 0.913 130 D HN 0.537 nan 8.370 nan 0.000 0.523 131 G N 0.181 108.987 108.800 0.009 0.000 2.217 131 G HA2 -0.303 3.657 3.960 0.000 0.000 0.246 131 G HA3 -0.303 3.657 3.960 0.000 0.000 0.246 131 G C 0.208 175.114 174.900 0.010 0.000 0.990 131 G CA 0.019 45.126 45.100 0.012 0.000 0.627 131 G HN 0.446 nan 8.290 nan 0.000 0.522 132 K N 0.622 121.023 120.400 0.002 0.000 2.382 132 K HA 0.496 4.816 4.320 0.000 0.000 0.275 132 K C 0.677 177.285 176.600 0.014 0.000 1.009 132 K CA -0.044 56.235 56.287 -0.013 0.000 0.970 132 K CB 0.704 33.191 32.500 -0.022 0.000 0.934 132 K HN 0.281 nan 8.250 nan 0.000 0.479 133 L N 1.864 123.084 121.223 -0.005 0.000 2.343 133 L HA 0.614 4.955 4.340 0.000 0.000 0.275 133 L C -0.028 176.902 176.870 0.100 0.000 1.056 133 L CA -0.682 54.214 54.840 0.092 0.000 0.804 133 L CB 1.516 43.683 42.059 0.180 0.000 1.203 133 L HN 0.730 nan 8.230 nan 0.000 0.440 134 A N 3.077 126.070 122.820 0.289 0.000 2.572 134 A HA 0.737 5.057 4.320 0.000 0.000 0.295 134 A C -1.081 176.803 177.584 0.500 0.000 1.072 134 A CA -0.519 51.722 52.037 0.339 0.000 0.691 134 A CB 1.352 20.465 19.000 0.187 0.000 1.291 134 A HN 0.597 nan 8.150 nan 0.000 0.404 135 I N 1.419 122.299 120.570 0.517 0.000 2.331 135 I HA 0.538 4.708 4.170 0.000 0.000 0.292 135 I C -0.462 175.824 176.117 0.282 0.000 0.998 135 I CA -0.676 60.888 61.300 0.438 0.000 1.267 135 I CB 1.539 39.770 38.000 0.385 0.000 1.386 135 I HN 0.400 nan 8.210 nan 0.000 0.476 136 V N 5.578 125.662 119.914 0.283 0.000 2.841 136 V HA 0.520 4.640 4.120 0.000 0.000 0.310 136 V C -0.551 175.722 176.094 0.298 0.000 1.090 136 V CA -0.110 62.325 62.300 0.225 0.000 0.930 136 V CB 2.562 34.485 31.823 0.165 0.000 1.014 136 V HN 0.756 nan 8.190 nan 0.000 0.425 137 S N 3.286 119.114 115.700 0.213 0.000 2.549 137 S HA 0.825 5.295 4.470 0.000 0.000 0.297 137 S C -0.254 174.508 174.600 0.271 0.000 1.115 137 S CA -0.339 58.000 58.200 0.233 0.000 1.059 137 S CB 1.755 65.009 63.200 0.090 0.000 1.046 137 S HN 1.093 nan 8.310 nan 0.000 0.506 138 T N -0.698 114.085 114.554 0.382 0.000 2.916 138 T HA 0.706 5.056 4.350 0.000 0.000 0.292 138 T C -0.461 174.416 174.700 0.295 0.000 1.055 138 T CA -0.781 61.523 62.100 0.340 0.000 1.009 138 T CB 1.457 70.594 68.868 0.450 0.000 1.118 138 T HN 0.304 nan 8.240 nan 0.000 0.497 139 S N 2.276 118.110 115.700 0.225 0.000 2.489 139 S HA 0.602 5.072 4.470 0.000 0.000 0.291 139 S C 0.326 175.064 174.600 0.231 0.000 1.151 139 S CA -0.490 57.800 58.200 0.150 0.000 1.082 139 S CB 0.638 63.885 63.200 0.080 0.000 1.019 139 S HN 0.907 nan 8.310 nan 0.000 0.492 140 N N 2.051 120.846 118.700 0.157 0.000 1.504 140 N HA -0.287 4.454 4.740 0.000 0.000 0.155 140 N C 0.876 176.862 175.510 0.793 0.000 0.736 140 N CA 1.771 55.020 53.050 0.332 0.000 1.095 140 N CB -1.479 37.142 38.487 0.225 0.000 1.315 140 N HN 0.731 nan 8.380 nan 0.000 0.467 141 A N 0.987 124.162 122.820 0.592 0.000 2.275 141 A HA 0.449 4.769 4.320 0.000 0.000 0.212 141 A C 1.186 178.940 177.584 0.284 0.000 1.201 141 A CA 0.963 53.238 52.037 0.397 0.000 0.843 141 A CB -0.779 18.313 19.000 0.153 0.000 0.873 141 A HN 0.787 nan 8.150 nan 0.000 0.492 142 G N -0.437 108.601 108.800 0.396 0.000 2.391 142 G HA2 0.376 4.336 3.960 0.000 0.000 0.234 142 G HA3 0.376 4.336 3.960 0.000 0.000 0.234 142 G C -0.047 174.955 174.900 0.170 0.000 1.284 142 G CA 1.023 46.309 45.100 0.311 0.000 0.873 142 G HN 0.416 nan 8.290 nan 0.000 0.549 143 T N 2.007 116.537 114.554 -0.040 0.000 2.956 143 T HA 0.541 4.891 4.350 0.000 0.000 0.312 143 T C -2.034 172.308 174.700 -0.596 0.000 1.151 143 T CA -1.289 60.539 62.100 -0.452 0.000 1.024 143 T CB 2.143 70.721 68.868 -0.483 0.000 1.140 143 T HN 0.152 nan 8.240 nan 0.000 0.473 144 P HA 0.093 nan 4.420 nan 0.000 0.228 144 P C 1.592 178.587 177.300 -0.507 0.000 1.151 144 P CA 0.553 63.257 63.100 -0.660 0.000 0.770 144 P CB 0.021 31.282 31.700 -0.733 0.000 0.786 145 L N -0.797 120.057 121.223 -0.615 0.000 2.265 145 L HA -0.127 4.213 4.340 0.000 0.000 0.215 145 L C 1.980 178.668 176.870 -0.302 0.000 1.117 145 L CA 2.000 56.531 54.840 -0.515 0.000 0.782 145 L CB -1.429 40.189 42.059 -0.735 0.000 0.914 145 L HN 0.179 nan 8.230 nan 0.000 0.441 146 T N -4.626 109.792 114.554 -0.227 0.000 3.148 146 T HA 0.012 4.363 4.350 0.000 0.000 0.253 146 T C 0.859 175.479 174.700 -0.134 0.000 1.134 146 T CA 0.353 62.373 62.100 -0.133 0.000 1.051 146 T CB -0.502 68.317 68.868 -0.083 0.000 0.959 146 T HN 0.395 nan 8.240 nan 0.000 0.525 147 T N -0.600 113.856 114.554 -0.163 0.000 2.870 147 T HA 0.405 4.755 4.350 0.000 0.000 0.277 147 T C 0.290 174.918 174.700 -0.120 0.000 1.000 147 T CA -0.295 61.728 62.100 -0.129 0.000 0.982 147 T CB 1.728 70.517 68.868 -0.131 0.000 1.249 147 T HN 0.105 nan 8.240 nan 0.000 0.589 148 D N -0.459 119.889 120.400 -0.087 0.000 2.342 148 D HA 0.235 4.875 4.640 0.000 0.000 0.221 148 D C 0.614 176.874 176.300 -0.067 0.000 1.101 148 D CA -0.448 53.509 54.000 -0.073 0.000 0.837 148 D CB -0.449 40.322 40.800 -0.048 0.000 0.938 148 D HN 0.741 nan 8.370 nan 0.000 0.508 149 A N 0.021 122.790 122.820 -0.085 0.000 2.316 149 A HA 0.525 4.845 4.320 0.000 0.000 0.284 149 A C 0.174 177.704 177.584 -0.090 0.000 1.115 149 A CA -0.365 51.633 52.037 -0.065 0.000 0.812 149 A CB 0.547 19.515 19.000 -0.053 0.000 1.064 149 A HN 0.132 nan 8.150 nan 0.000 0.489 150 T N 4.423 118.958 114.554 -0.032 0.000 2.744 150 T HA 0.481 4.831 4.350 0.000 0.000 0.291 150 T C -2.625 172.097 174.700 0.037 0.000 0.957 150 T CA -0.808 61.286 62.100 -0.010 0.000 1.002 150 T CB 0.861 69.752 68.868 0.038 0.000 0.919 150 T HN 0.425 nan 8.240 nan 0.000 0.468 151 P HA 0.233 nan 4.420 nan 0.000 0.271 151 P C 0.182 177.716 177.300 0.390 0.000 1.220 151 P CA -0.130 63.041 63.100 0.119 0.000 0.768 151 P CB 0.716 32.298 31.700 -0.197 0.000 0.848 152 L N 1.879 123.410 121.223 0.513 0.000 2.547 152 L HA 0.350 4.690 4.340 0.000 0.000 0.218 152 L C 0.461 177.655 176.870 0.541 0.000 1.048 152 L CA 0.319 55.434 54.840 0.457 0.000 0.859 152 L CB 0.103 42.352 42.059 0.315 0.000 1.128 152 L HN 0.273 nan 8.230 nan 0.000 0.483 153 L N -1.113 120.532 121.223 0.704 0.000 2.506 153 L HA 0.627 4.967 4.340 0.000 0.000 0.257 153 L C -0.976 176.356 176.870 0.769 0.000 0.964 153 L CA 0.104 55.303 54.840 0.597 0.000 0.836 153 L CB 2.386 44.664 42.059 0.365 0.000 1.384 153 L HN -0.178 nan 8.230 nan 0.000 0.410 154 T N 2.208 117.134 114.554 0.620 0.000 2.883 154 T HA 0.740 5.090 4.350 0.000 0.000 0.301 154 T C -2.033 172.844 174.700 0.296 0.000 1.158 154 T CA -0.334 61.948 62.100 0.304 0.000 1.007 154 T CB 1.660 70.383 68.868 -0.241 0.000 1.186 154 T HN 0.673 nan 8.240 nan 0.000 0.499 155 V N 2.888 122.800 119.914 -0.004 0.000 2.588 155 V HA 0.535 4.655 4.120 0.000 0.000 0.304 155 V C -1.071 174.818 176.094 -0.341 0.000 1.042 155 V CA -0.779 61.377 62.300 -0.240 0.000 0.877 155 V CB 1.897 33.164 31.823 -0.926 0.000 0.996 155 V HN 0.980 nan 8.190 nan 0.000 0.425 156 D N 4.142 124.163 120.400 -0.632 0.000 2.317 156 D HA 0.213 4.853 4.640 0.000 0.000 0.252 156 D C 0.640 176.591 176.300 -0.582 0.000 1.174 156 D CA 0.286 53.486 54.000 -1.334 0.000 0.866 156 D CB 1.808 41.523 40.800 -1.809 0.000 1.127 156 D HN 0.544 nan 8.370 nan 0.000 0.467 157 V N 1.495 121.092 119.914 -0.529 0.000 3.319 157 V HA 0.364 4.485 4.120 0.000 0.000 0.317 157 V C 0.243 176.217 176.094 -0.201 0.000 1.411 157 V CA -0.925 61.262 62.300 -0.188 0.000 1.112 157 V CB -1.091 30.642 31.823 -0.151 0.000 1.031 157 V HN 0.275 nan 8.190 nan 0.000 0.448 158 W N 1.793 122.677 121.300 -0.694 0.000 2.293 158 W HA 0.239 4.899 4.660 0.000 0.000 0.342 158 W C 1.589 177.592 176.519 -0.861 0.000 1.274 158 W CA 0.425 57.316 57.345 -0.756 0.000 1.290 158 W CB 0.174 28.989 29.460 -1.076 0.000 1.176 158 W HN 0.275 nan 8.180 nan 0.000 0.570 159 E N 0.734 120.589 120.200 -0.575 0.000 2.160 159 E HA -0.293 4.057 4.350 0.000 0.000 0.195 159 E C 2.059 178.182 176.600 -0.794 0.000 0.991 159 E CA 1.646 57.512 56.400 -0.890 0.000 0.810 159 E CB -0.279 29.065 29.700 -0.594 0.000 0.742 159 E HN 0.648 nan 8.360 nan 0.000 0.466 160 H N -0.551 118.242 119.070 -0.462 0.000 2.489 160 H HA 0.028 4.585 4.556 0.000 0.000 0.295 160 H C 1.865 176.837 175.328 -0.593 0.000 1.082 160 H CA 0.933 56.675 56.048 -0.510 0.000 1.295 160 H CB -0.111 29.208 29.762 -0.737 0.000 1.380 160 H HN 0.132 nan 8.280 nan 0.000 0.548 161 A N 1.083 123.490 122.820 -0.690 0.000 2.067 161 A HA -0.125 4.195 4.320 0.000 0.000 0.219 161 A C 1.611 179.055 177.584 -0.233 0.000 1.158 161 A CA 1.294 53.083 52.037 -0.414 0.000 0.661 161 A CB -0.657 18.119 19.000 -0.373 0.000 0.801 161 A HN 0.791 nan 8.150 nan 0.000 0.452 162 Y N -7.442 112.638 120.300 -0.367 0.000 2.515 162 Y HA 0.375 4.926 4.550 0.000 0.000 0.267 162 Y C 1.510 177.410 175.900 -0.000 0.000 1.058 162 Y CA -0.564 57.387 58.100 -0.248 0.000 1.231 162 Y CB -0.260 37.788 38.460 -0.688 0.000 1.350 162 Y HN 0.013 nan 8.280 nan 0.000 0.554 163 Y N 1.735 121.839 120.300 -0.326 0.000 2.224 163 Y HA -0.133 4.417 4.550 0.000 0.000 0.289 163 Y C 2.046 177.912 175.900 -0.056 0.000 1.146 163 Y CA 2.080 60.071 58.100 -0.182 0.000 1.182 163 Y CB -0.152 38.138 38.460 -0.284 0.000 0.983 163 Y HN 0.204 nan 8.280 nan 0.000 0.524 164 I N -0.392 120.194 120.570 0.027 0.000 2.286 164 I HA -0.302 3.868 4.170 0.000 0.000 0.248 164 I C 1.498 177.560 176.117 -0.092 0.000 1.115 164 I CA 1.619 62.909 61.300 -0.016 0.000 1.392 164 I CB -0.253 37.758 38.000 0.018 0.000 1.065 164 I HN 0.183 nan 8.210 nan 0.000 0.418 165 D N -0.799 119.534 120.400 -0.112 0.000 2.277 165 D HA -0.032 4.608 4.640 0.000 0.000 0.209 165 D C 1.301 177.212 176.300 -0.647 0.000 0.970 165 D CA 1.218 54.994 54.000 -0.374 0.000 0.874 165 D CB 0.230 40.782 40.800 -0.413 0.000 0.982 165 D HN 0.374 nan 8.370 nan 0.000 0.504 166 Y N -0.085 120.200 120.300 -0.026 0.000 2.499 166 Y HA 0.225 4.775 4.550 0.000 0.000 0.253 166 Y C 1.048 176.860 175.900 -0.146 0.000 1.105 166 Y CA -0.504 57.582 58.100 -0.024 0.000 1.240 166 Y CB 0.680 39.186 38.460 0.077 0.000 1.289 166 Y HN -0.318 nan 8.280 nan 0.000 0.534 167 R N 0.804 121.116 120.500 -0.312 0.000 3.835 167 R HA -0.304 4.036 4.340 0.000 0.000 0.455 167 R C 1.134 177.083 176.300 -0.585 0.000 0.241 167 R CA 1.631 57.169 56.100 -0.937 0.000 1.439 167 R CB -1.701 28.288 30.300 -0.518 0.000 0.987 167 R HN 0.543 nan 8.270 nan 0.000 0.570 168 N N 1.930 120.500 118.700 -0.216 0.000 2.550 168 N HA -0.001 4.739 4.740 0.000 0.000 0.186 168 N C 0.502 176.093 175.510 0.135 0.000 1.110 168 N CA 1.145 54.285 53.050 0.150 0.000 0.912 168 N CB 0.011 38.580 38.487 0.138 0.000 0.968 168 N HN 0.560 nan 8.380 nan 0.000 0.448 169 A N 1.518 124.388 122.820 0.082 0.000 3.063 169 A HA 0.159 4.480 4.320 0.000 0.000 0.263 169 A C 1.626 179.156 177.584 -0.090 0.000 1.736 169 A CA -0.589 51.473 52.037 0.042 0.000 1.408 169 A CB -0.653 18.406 19.000 0.097 0.000 1.108 169 A HN 0.280 nan 8.150 nan 0.000 0.621 170 R N 1.020 121.372 120.500 -0.245 0.000 2.117 170 R HA -0.140 4.201 4.340 0.000 0.000 0.243 170 R C -1.055 175.065 176.300 -0.299 0.000 1.143 170 R CA 2.112 57.862 56.100 -0.582 0.000 0.968 170 R CB -0.786 29.198 30.300 -0.527 0.000 0.863 170 R HN 0.446 nan 8.270 nan 0.000 0.444 171 P HA -0.076 nan 4.420 nan 0.000 0.218 171 P C 1.007 178.259 177.300 -0.080 0.000 1.148 171 P CA 1.716 64.762 63.100 -0.090 0.000 0.822 171 P CB -0.278 31.401 31.700 -0.034 0.000 0.784 172 G N -0.933 107.820 108.800 -0.077 0.000 2.421 172 G HA2 -0.308 3.653 3.960 0.000 0.000 0.216 172 G HA3 -0.308 3.653 3.960 0.000 0.000 0.216 172 G C 1.566 176.268 174.900 -0.331 0.000 1.171 172 G CA 0.618 45.696 45.100 -0.036 0.000 0.775 172 G HN 0.216 nan 8.290 nan 0.000 0.543 173 Y N 1.408 121.160 120.300 -0.915 0.000 2.128 173 Y HA -0.097 4.453 4.550 0.000 0.000 0.284 173 Y C 2.466 178.162 175.900 -0.340 0.000 1.154 173 Y CA 1.513 59.029 58.100 -0.974 0.000 1.149 173 Y CB -0.407 37.584 38.460 -0.780 0.000 0.976 173 Y HN 0.121 nan 8.280 nan 0.000 0.505 174 L N -0.048 120.912 121.223 -0.439 0.000 2.141 174 L HA -0.156 4.184 4.340 0.000 0.000 0.209 174 L C 2.475 179.302 176.870 -0.071 0.000 1.094 174 L CA 1.212 55.818 54.840 -0.389 0.000 0.763 174 L CB -0.540 41.386 42.059 -0.221 0.000 0.908 174 L HN 0.180 nan 8.230 nan 0.000 0.437 175 E N -0.520 119.695 120.200 0.026 0.000 2.072 175 E HA -0.177 4.173 4.350 0.000 0.000 0.191 175 E C 2.154 178.774 176.600 0.033 0.000 0.985 175 E CA 1.133 57.613 56.400 0.133 0.000 0.801 175 E CB -0.230 29.488 29.700 0.031 0.000 0.750 175 E HN 0.577 nan 8.360 nan 0.000 0.452 176 H N -0.839 118.238 119.070 0.012 0.000 2.462 176 H HA -0.065 4.491 4.556 0.000 0.000 0.292 176 H C 1.994 177.265 175.328 -0.094 0.000 1.049 176 H CA 0.793 56.869 56.048 0.047 0.000 1.334 176 H CB -0.255 29.666 29.762 0.265 0.000 1.404 176 H HN 0.154 nan 8.280 nan 0.000 0.544 177 F N 0.788 120.566 119.950 -0.287 0.000 2.120 177 F HA -0.274 4.254 4.527 0.000 0.000 0.300 177 F C 1.812 177.355 175.800 -0.428 0.000 1.095 177 F CA 1.510 59.227 58.000 -0.472 0.000 1.249 177 F CB -0.658 37.865 39.000 -0.794 0.000 0.995 177 F HN 0.032 nan 8.300 nan 0.000 0.480 178 W N 0.301 121.455 121.300 -0.244 0.000 2.392 178 W HA -0.063 4.597 4.660 0.000 0.000 0.279 178 W C 2.518 178.852 176.519 -0.308 0.000 1.225 178 W CA 1.075 58.246 57.345 -0.290 0.000 1.233 178 W CB -0.769 28.667 29.460 -0.040 0.000 1.122 178 W HN 0.116 nan 8.180 nan 0.000 0.561 179 A N -0.332 122.378 122.820 -0.183 0.000 2.172 179 A HA -0.014 4.306 4.320 0.000 0.000 0.216 179 A C 1.739 179.113 177.584 -0.351 0.000 1.154 179 A CA 0.941 52.779 52.037 -0.331 0.000 0.701 179 A CB -0.515 18.021 19.000 -0.773 0.000 0.789 179 A HN 0.382 nan 8.150 nan 0.000 0.465 180 L N -0.774 120.204 121.223 -0.408 0.000 2.701 180 L HA 0.149 4.489 4.340 0.000 0.000 0.238 180 L C 0.001 176.580 176.870 -0.486 0.000 1.106 180 L CA -0.267 54.344 54.840 -0.381 0.000 0.898 180 L CB 0.448 42.310 42.059 -0.328 0.000 1.188 180 L HN 0.001 nan 8.230 nan 0.000 0.508 181 V N 1.997 121.515 119.914 -0.660 0.000 2.540 181 V HA -0.096 4.025 4.120 0.000 0.000 0.297 181 V C 0.495 176.133 176.094 -0.760 0.000 1.024 181 V CA 0.166 61.927 62.300 -0.900 0.000 1.105 181 V CB 0.458 31.526 31.823 -1.258 0.000 0.938 181 V HN 0.286 nan 8.190 nan 0.000 0.482 182 N N 4.500 122.851 118.700 -0.581 0.000 2.602 182 N HA 0.144 4.884 4.740 0.000 0.000 0.238 182 N C 0.459 175.818 175.510 -0.251 0.000 1.084 182 N CA -0.291 52.574 53.050 -0.309 0.000 0.952 182 N CB 0.185 38.579 38.487 -0.155 0.000 1.244 182 N HN 0.668 nan 8.380 nan 0.000 0.512 183 W N 1.439 122.739 121.300 -0.001 0.000 2.465 183 W HA -0.015 4.646 4.660 0.000 0.000 0.268 183 W C 1.745 178.277 176.519 0.021 0.000 1.242 183 W CA -0.172 57.177 57.345 0.006 0.000 1.248 183 W CB 0.360 29.800 29.460 -0.032 0.000 1.118 183 W HN 0.442 nan 8.180 nan 0.000 0.587 184 E N -0.082 120.240 120.200 0.203 0.000 2.077 184 E HA -0.224 4.126 4.350 0.000 0.000 0.193 184 E C 1.833 178.532 176.600 0.166 0.000 0.989 184 E CA 1.178 57.671 56.400 0.154 0.000 0.800 184 E CB -0.990 28.780 29.700 0.117 0.000 0.746 184 E HN 0.358 nan 8.360 nan 0.000 0.452 185 F N 1.596 121.540 119.950 -0.011 0.000 2.146 185 F HA -0.153 4.374 4.527 0.000 0.000 0.298 185 F C 2.226 178.026 175.800 -0.001 0.000 1.096 185 F CA 0.732 58.704 58.000 -0.047 0.000 1.275 185 F CB -0.320 38.590 39.000 -0.149 0.000 1.008 185 F HN -0.223 nan 8.300 nan 0.000 0.480 186 V N 0.698 120.595 119.914 -0.028 0.000 2.332 186 V HA -0.332 3.788 4.120 0.000 0.000 0.248 186 V C 2.781 178.889 176.094 0.023 0.000 1.055 186 V CA 1.845 64.141 62.300 -0.006 0.000 1.038 186 V CB -1.749 30.220 31.823 0.244 0.000 0.651 186 V HN 0.465 nan 8.190 nan 0.000 0.450 187 A N -0.085 122.783 122.820 0.081 0.000 1.902 187 A HA -0.280 4.040 4.320 0.000 0.000 0.217 187 A C 2.357 179.950 177.584 0.015 0.000 1.181 187 A CA 2.225 54.300 52.037 0.062 0.000 0.623 187 A CB -0.505 18.543 19.000 0.080 0.000 0.818 187 A HN 0.564 nan 8.150 nan 0.000 0.443 188 K N -0.360 120.029 120.400 -0.018 0.000 2.097 188 K HA -0.191 4.129 4.320 0.000 0.000 0.206 188 K C 1.607 178.169 176.600 -0.065 0.000 1.049 188 K CA 1.611 57.882 56.287 -0.027 0.000 0.933 188 K CB -0.214 32.288 32.500 0.002 0.000 0.717 188 K HN 0.433 nan 8.250 nan 0.000 0.442 189 N N 1.104 119.702 118.700 -0.171 0.000 2.142 189 N HA -0.167 4.573 4.740 0.000 0.000 0.186 189 N C 1.736 177.256 175.510 0.018 0.000 1.023 189 N CA 0.918 53.916 53.050 -0.088 0.000 0.852 189 N CB -0.301 38.112 38.487 -0.123 0.000 0.998 189 N HN 0.171 nan 8.380 nan 0.000 0.424 190 L N 0.923 122.161 121.223 0.025 0.000 2.093 190 L HA 0.078 4.419 4.340 0.000 0.000 0.208 190 L C 1.905 178.799 176.870 0.040 0.000 1.085 190 L CA 1.260 56.130 54.840 0.050 0.000 0.755 190 L CB -0.581 41.513 42.059 0.058 0.000 0.904 190 L HN 0.101 nan 8.230 nan 0.000 0.435 191 A N -0.609 122.229 122.820 0.031 0.000 2.169 191 A HA 0.423 4.744 4.320 0.000 0.000 0.212 191 A C 1.529 179.134 177.584 0.034 0.000 1.153 191 A CA 0.559 52.614 52.037 0.031 0.000 0.756 191 A CB -0.889 18.128 19.000 0.029 0.000 0.813 191 A HN 0.470 nan 8.150 nan 0.000 0.471 192 A N 0.000 122.843 122.820 0.039 0.000 2.254 192 A HA 0.000 4.320 4.320 0.000 0.000 0.244 192 A CA 0.000 52.065 52.037 0.047 0.000 0.836 192 A CB 0.000 19.037 19.000 0.061 0.000 0.831 192 A HN 0.000 nan 8.150 nan 0.000 0.486