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 1za5_1_A DATA FIRST_RESID 1 DATA SEQUENCE SFELPALPYA KDALAPHISA ETIEYHYGKH HQTYVTNLNN LIKGTAFEGK DATA SEQUENCE SLEEIIRSSE GGVFNNAAHV 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 0.000 174.469 174.600 -0.218 0.000 1.055 1 S CA 0.000 58.114 58.200 -0.144 0.000 1.107 1 S CB 0.000 63.171 63.200 -0.049 0.000 0.593 2 F N 2.904 122.877 119.950 0.038 0.000 2.382 2 F HA 0.560 5.087 4.527 0.000 0.000 0.331 2 F C 1.187 176.996 175.800 0.015 0.000 1.121 2 F CA -0.044 57.980 58.000 0.040 0.000 1.183 2 F CB 0.917 39.952 39.000 0.058 0.000 1.207 2 F HN 0.532 nan 8.300 nan 0.000 0.555 3 E N 1.237 121.551 120.200 0.191 0.000 2.336 3 E HA 0.391 4.741 4.350 0.000 0.000 0.267 3 E C -1.603 175.022 176.600 0.041 0.000 0.906 3 E CA -1.368 55.077 56.400 0.075 0.000 0.781 3 E CB 2.634 32.352 29.700 0.031 0.000 1.261 3 E HN 0.320 nan 8.360 nan 0.000 0.436 4 L N 3.148 124.336 121.223 -0.059 0.000 2.385 4 L HA 0.288 4.628 4.340 0.000 0.000 0.281 4 L C -2.414 174.414 176.870 -0.071 0.000 1.106 4 L CA -1.251 53.485 54.840 -0.174 0.000 0.856 4 L CB -0.080 41.771 42.059 -0.348 0.000 1.186 4 L HN 0.281 nan 8.230 nan 0.000 0.453 5 P HA 0.198 nan 4.420 nan 0.000 0.269 5 P C -0.808 176.532 177.300 0.066 0.000 1.209 5 P CA -0.206 62.921 63.100 0.044 0.000 0.776 5 P CB 0.564 32.313 31.700 0.082 0.000 0.876 6 A N 2.764 125.586 122.820 0.005 0.000 2.483 6 A HA 0.172 4.492 4.320 0.000 0.000 0.238 6 A C 0.045 177.495 177.584 -0.224 0.000 1.070 6 A CA -0.239 51.768 52.037 -0.051 0.000 0.770 6 A CB -0.345 18.604 19.000 -0.086 0.000 1.008 6 A HN 0.600 nan 8.150 nan 0.000 0.497 7 L N 3.045 123.965 121.223 -0.505 0.000 2.456 7 L HA 0.282 4.622 4.340 0.000 0.000 0.272 7 L C -1.488 174.947 176.870 -0.725 0.000 1.189 7 L CA -0.890 53.408 54.840 -0.904 0.000 0.846 7 L CB 0.462 41.775 42.059 -1.242 0.000 1.111 7 L HN 0.496 nan 8.230 nan 0.000 0.475 8 P HA 0.002 nan 4.420 nan 0.000 0.234 8 P C -1.618 175.378 177.300 -0.506 0.000 1.167 8 P CA 0.974 63.692 63.100 -0.636 0.000 0.763 8 P CB -0.023 31.369 31.700 -0.514 0.000 0.835 9 Y N -4.475 115.706 120.300 -0.199 0.000 2.744 9 Y HA 0.725 5.276 4.550 0.000 0.000 0.330 9 Y C -0.245 175.547 175.900 -0.179 0.000 1.263 9 Y CA -2.473 55.533 58.100 -0.157 0.000 1.065 9 Y CB 0.152 38.532 38.460 -0.132 0.000 1.306 9 Y HN -0.313 nan 8.280 nan 0.000 0.459 10 A N 1.376 124.254 122.820 0.097 0.000 2.448 10 A HA 0.263 4.583 4.320 0.000 0.000 0.239 10 A C 0.922 178.530 177.584 0.039 0.000 1.080 10 A CA -0.510 51.535 52.037 0.013 0.000 0.779 10 A CB 0.305 19.310 19.000 0.009 0.000 1.026 10 A HN 0.746 nan 8.150 nan 0.000 0.499 11 K N 0.869 121.248 120.400 -0.036 0.000 2.211 11 K HA -0.141 4.179 4.320 0.000 0.000 0.204 11 K C 0.501 177.106 176.600 0.007 0.000 1.047 11 K CA 1.764 58.026 56.287 -0.041 0.000 0.935 11 K CB -0.189 32.280 32.500 -0.052 0.000 0.728 11 K HN 0.887 nan 8.250 nan 0.000 0.452 12 D N -0.839 119.565 120.400 0.007 0.000 2.402 12 D HA 0.144 4.784 4.640 0.000 0.000 0.216 12 D C 1.208 177.502 176.300 -0.010 0.000 1.128 12 D CA 0.130 54.132 54.000 0.003 0.000 0.833 12 D CB 0.148 40.946 40.800 -0.004 0.000 0.971 12 D HN -0.029 nan 8.370 nan 0.000 0.503 13 A N 0.504 123.318 122.820 -0.011 0.000 2.015 13 A HA 0.042 4.362 4.320 0.000 0.000 0.219 13 A C 2.058 179.570 177.584 -0.120 0.000 1.163 13 A CA 0.598 52.598 52.037 -0.062 0.000 0.646 13 A CB -0.508 18.458 19.000 -0.057 0.000 0.806 13 A HN 0.338 nan 8.150 nan 0.000 0.448 14 L N -0.703 120.447 121.223 -0.122 0.000 2.558 14 L HA 0.205 4.545 4.340 0.000 0.000 0.225 14 L C 1.350 178.243 176.870 0.038 0.000 1.128 14 L CA -0.095 54.702 54.840 -0.071 0.000 0.868 14 L CB -0.522 41.497 42.059 -0.067 0.000 1.006 14 L HN 0.358 nan 8.230 nan 0.000 0.454 15 A N 1.505 124.319 122.820 -0.010 0.000 2.425 15 A HA 0.251 4.571 4.320 0.000 0.000 0.242 15 A C -1.254 176.230 177.584 -0.166 0.000 1.077 15 A CA -0.722 51.280 52.037 -0.058 0.000 0.781 15 A CB -0.260 18.712 19.000 -0.047 0.000 1.020 15 A HN 0.057 nan 8.150 nan 0.000 0.494 16 P HA 0.009 nan 4.420 nan 0.000 0.257 16 P C 0.402 177.542 177.300 -0.266 0.000 1.281 16 P CA 0.515 63.456 63.100 -0.265 0.000 0.826 16 P CB 0.045 31.596 31.700 -0.247 0.000 1.237 17 H N 0.547 119.658 119.070 0.067 0.000 2.357 17 H HA 0.150 4.706 4.556 0.000 0.000 0.301 17 H C 1.026 176.500 175.328 0.243 0.000 1.082 17 H CA 0.931 57.075 56.048 0.160 0.000 1.342 17 H CB 0.258 30.154 29.762 0.223 0.000 1.389 17 H HN 0.229 nan 8.280 nan 0.000 0.511 18 I N 1.593 122.329 120.570 0.277 0.000 2.534 18 I HA 0.059 4.229 4.170 0.000 0.000 0.286 18 I C -0.030 176.187 176.117 0.166 0.000 1.094 18 I CA -0.595 60.883 61.300 0.296 0.000 1.055 18 I CB 1.987 40.219 38.000 0.386 0.000 1.225 18 I HN 0.040 nan 8.210 nan 0.000 0.435 19 S N 4.290 120.062 115.700 0.120 0.000 2.600 19 S HA 0.367 4.837 4.470 0.000 0.000 0.265 19 S C 1.288 175.951 174.600 0.105 0.000 1.325 19 S CA 0.053 58.296 58.200 0.071 0.000 1.002 19 S CB 1.722 64.941 63.200 0.031 0.000 0.921 19 S HN 0.727 nan 8.310 nan 0.000 0.554 20 A N 0.428 123.288 122.820 0.068 0.000 2.015 20 A HA -0.064 4.257 4.320 0.000 0.000 0.219 20 A C 2.107 179.754 177.584 0.105 0.000 1.163 20 A CA 1.513 53.590 52.037 0.066 0.000 0.646 20 A CB -0.959 18.061 19.000 0.033 0.000 0.806 20 A HN 1.001 nan 8.150 nan 0.000 0.448 21 E N -0.742 119.534 120.200 0.126 0.000 2.107 21 E HA -0.127 4.223 4.350 0.000 0.000 0.191 21 E C 1.835 178.624 176.600 0.314 0.000 0.982 21 E CA 1.424 57.947 56.400 0.205 0.000 0.809 21 E CB -0.066 29.738 29.700 0.174 0.000 0.756 21 E HN 0.531 nan 8.360 nan 0.000 0.459 22 T N 1.512 116.222 114.554 0.259 0.000 2.746 22 T HA -0.112 4.238 4.350 0.000 0.000 0.267 22 T C 1.772 176.724 174.700 0.421 0.000 1.039 22 T CA 0.873 63.175 62.100 0.338 0.000 1.142 22 T CB -0.021 69.040 68.868 0.321 0.000 0.866 22 T HN 0.155 nan 8.240 nan 0.000 0.444 23 I N 1.462 122.214 120.570 0.303 0.000 2.226 23 I HA -0.106 4.065 4.170 0.000 0.000 0.245 23 I C 2.558 178.795 176.117 0.200 0.000 1.100 23 I CA 1.252 62.677 61.300 0.208 0.000 1.374 23 I CB -1.254 36.759 38.000 0.023 0.000 1.057 23 I HN 0.422 nan 8.210 nan 0.000 0.413 24 E N 0.410 120.695 120.200 0.142 0.000 2.097 24 E HA -0.269 4.081 4.350 0.000 0.000 0.196 24 E C 2.250 178.801 176.600 -0.081 0.000 1.000 24 E CA 1.874 58.274 56.400 -0.000 0.000 0.804 24 E CB -0.096 29.561 29.700 -0.072 0.000 0.740 24 E HN 0.513 nan 8.360 nan 0.000 0.454 25 Y N -1.123 119.265 120.300 0.147 0.000 2.230 25 Y HA -0.020 4.531 4.550 0.000 0.000 0.294 25 Y C 2.453 178.535 175.900 0.304 0.000 1.120 25 Y CA 1.475 59.663 58.100 0.147 0.000 1.129 25 Y CB -0.572 37.975 38.460 0.146 0.000 1.040 25 Y HN 0.188 nan 8.280 nan 0.000 0.519 26 H N -1.612 117.745 119.070 0.480 0.000 2.321 26 H HA -0.264 4.292 4.556 0.000 0.000 0.300 26 H C 1.980 177.640 175.328 0.554 0.000 1.087 26 H CA 1.872 58.225 56.048 0.508 0.000 1.319 26 H CB -0.106 30.062 29.762 0.675 0.000 1.379 26 H HN 0.428 nan 8.280 nan 0.000 0.501 27 Y N -0.020 120.517 120.300 0.395 0.000 2.205 27 Y HA 0.091 4.641 4.550 0.000 0.000 0.292 27 Y C 2.639 178.556 175.900 0.028 0.000 1.119 27 Y CA 1.160 59.358 58.100 0.164 0.000 1.117 27 Y CB -0.511 37.693 38.460 -0.426 0.000 1.037 27 Y HN 0.156 nan 8.280 nan 0.000 0.510 28 G N 0.331 109.108 108.800 -0.039 0.000 2.432 28 G HA2 -0.177 3.783 3.960 0.000 0.000 0.219 28 G HA3 -0.177 3.783 3.960 0.000 0.000 0.219 28 G C 1.433 176.183 174.900 -0.250 0.000 1.135 28 G CA 1.152 46.127 45.100 -0.209 0.000 0.767 28 G HN 0.402 nan 8.290 nan 0.000 0.550 29 K N -1.497 118.790 120.400 -0.188 0.000 2.309 29 K HA 0.190 4.510 4.320 0.000 0.000 0.210 29 K C 2.121 178.515 176.600 -0.343 0.000 1.114 29 K CA -0.158 55.973 56.287 -0.260 0.000 0.912 29 K CB -0.182 32.161 32.500 -0.262 0.000 1.198 29 K HN 0.109 nan 8.250 nan 0.000 0.471 30 H N 0.875 119.771 119.070 -0.290 0.000 2.253 30 H HA -0.156 4.400 4.556 0.000 0.000 0.296 30 H C 2.175 176.891 175.328 -1.019 0.000 1.074 30 H CA 1.921 57.594 56.048 -0.625 0.000 1.263 30 H CB -0.370 29.080 29.762 -0.520 0.000 1.363 30 H HN 0.358 nan 8.280 nan 0.000 0.489 31 H N 0.255 119.011 119.070 -0.523 0.000 2.319 31 H HA -0.190 4.366 4.556 0.000 0.000 0.299 31 H C 2.568 177.664 175.328 -0.386 0.000 1.092 31 H CA 1.408 57.207 56.048 -0.414 0.000 1.302 31 H CB 0.362 30.099 29.762 -0.042 0.000 1.373 31 H HN 0.188 nan 8.280 nan 0.000 0.497 32 Q N 0.264 119.865 119.800 -0.332 0.000 2.096 32 Q HA -0.128 4.213 4.340 0.000 0.000 0.204 32 Q C 2.175 178.027 176.000 -0.247 0.000 0.982 32 Q CA 2.439 58.044 55.803 -0.329 0.000 0.850 32 Q CB -0.445 28.093 28.738 -0.334 0.000 0.901 32 Q HN 0.388 nan 8.270 nan 0.000 0.422 33 T N -0.037 114.316 114.554 -0.336 0.000 2.821 33 T HA -0.127 4.224 4.350 0.000 0.000 0.267 33 T C 1.125 175.746 174.700 -0.131 0.000 1.046 33 T CA 1.442 63.384 62.100 -0.264 0.000 1.139 33 T CB -0.418 68.248 68.868 -0.336 0.000 0.871 33 T HN 0.352 nan 8.240 nan 0.000 0.454 34 Y N 1.089 121.375 120.300 -0.024 0.000 2.274 34 Y HA -0.028 4.522 4.550 0.000 0.000 0.290 34 Y C 2.536 178.442 175.900 0.010 0.000 1.145 34 Y CA -0.505 57.602 58.100 0.011 0.000 1.203 34 Y CB -1.415 37.056 38.460 0.017 0.000 0.984 34 Y HN 0.035 nan 8.280 nan 0.000 0.533 35 V N -0.639 119.350 119.914 0.125 0.000 2.307 35 V HA -0.279 3.842 4.120 0.000 0.000 0.245 35 V C 2.214 178.350 176.094 0.069 0.000 1.045 35 V CA 2.430 64.777 62.300 0.077 0.000 1.024 35 V CB -1.076 30.752 31.823 0.009 0.000 0.651 35 V HN 0.411 nan 8.190 nan 0.000 0.449 36 T N -0.082 114.488 114.554 0.026 0.000 2.777 36 T HA -0.177 4.173 4.350 0.000 0.000 0.266 36 T C 1.710 176.442 174.700 0.053 0.000 1.040 36 T CA 1.852 63.969 62.100 0.028 0.000 1.141 36 T CB -0.497 68.363 68.868 -0.013 0.000 0.868 36 T HN 0.579 nan 8.240 nan 0.000 0.444 37 N N 0.809 119.547 118.700 0.063 0.000 2.069 37 N HA -0.113 4.627 4.740 0.000 0.000 0.191 37 N C 1.787 177.342 175.510 0.076 0.000 1.031 37 N CA 0.936 54.033 53.050 0.079 0.000 0.852 37 N CB -0.251 38.309 38.487 0.121 0.000 1.018 37 N HN 0.130 nan 8.380 nan 0.000 0.423 38 L N 1.882 123.148 121.223 0.072 0.000 2.017 38 L HA -0.123 4.217 4.340 0.000 0.000 0.208 38 L C 1.637 178.574 176.870 0.112 0.000 1.073 38 L CA 1.687 56.554 54.840 0.044 0.000 0.745 38 L CB -0.705 41.328 42.059 -0.043 0.000 0.894 38 L HN 0.147 nan 8.230 nan 0.000 0.432 39 N N 0.163 118.955 118.700 0.154 0.000 2.120 39 N HA -0.183 4.557 4.740 0.000 0.000 0.188 39 N C 1.611 177.194 175.510 0.122 0.000 1.024 39 N CA 1.477 54.634 53.050 0.178 0.000 0.852 39 N CB -0.608 37.969 38.487 0.151 0.000 1.003 39 N HN 0.446 nan 8.380 nan 0.000 0.424 40 N N 1.128 119.883 118.700 0.090 0.000 2.120 40 N HA -0.063 4.677 4.740 0.000 0.000 0.188 40 N C 1.920 177.479 175.510 0.082 0.000 1.024 40 N CA 0.569 53.663 53.050 0.074 0.000 0.852 40 N CB -0.399 38.123 38.487 0.058 0.000 1.003 40 N HN 0.284 nan 8.380 nan 0.000 0.424 41 L N 0.945 122.219 121.223 0.085 0.000 2.141 41 L HA -0.015 4.325 4.340 0.000 0.000 0.209 41 L C 2.089 179.032 176.870 0.123 0.000 1.094 41 L CA 0.752 55.644 54.840 0.087 0.000 0.763 41 L CB -0.303 41.793 42.059 0.062 0.000 0.908 41 L HN 0.216 nan 8.230 nan 0.000 0.437 42 I N -4.313 116.346 120.570 0.148 0.000 3.783 42 I HA 0.088 4.258 4.170 0.000 0.000 0.310 42 I C 0.465 176.692 176.117 0.183 0.000 1.274 42 I CA -0.248 61.184 61.300 0.218 0.000 1.294 42 I CB -0.030 38.136 38.000 0.277 0.000 1.051 42 I HN -0.129 nan 8.210 nan 0.000 0.435 43 K N 3.015 123.496 120.400 0.134 0.000 2.472 43 K HA 0.110 4.431 4.320 0.000 0.000 0.280 43 K C 1.158 177.810 176.600 0.086 0.000 1.028 43 K CA 1.034 57.381 56.287 0.099 0.000 1.045 43 K CB 0.111 32.656 32.500 0.075 0.000 0.902 43 K HN 0.578 nan 8.250 nan 0.000 0.478 44 G N 1.956 110.798 108.800 0.070 0.000 2.179 44 G HA2 -0.312 3.648 3.960 0.000 0.000 0.260 44 G HA3 -0.312 3.648 3.960 0.000 0.000 0.260 44 G C 0.446 175.379 174.900 0.055 0.000 0.977 44 G CA 0.963 46.095 45.100 0.053 0.000 0.641 44 G HN 0.790 nan 8.290 nan 0.000 0.533 45 T N -3.322 111.282 114.554 0.083 0.000 2.893 45 T HA 0.783 5.133 4.350 0.000 0.000 0.279 45 T C 1.562 176.272 174.700 0.016 0.000 0.991 45 T CA 0.435 62.576 62.100 0.068 0.000 0.950 45 T CB 1.682 70.651 68.868 0.168 0.000 1.223 45 T HN 1.308 nan 8.240 nan 0.000 0.585 46 A N -0.559 122.195 122.820 -0.110 0.000 2.206 46 A HA 0.260 4.580 4.320 0.000 0.000 0.211 46 A C 1.531 179.014 177.584 -0.169 0.000 1.158 46 A CA 0.253 52.183 52.037 -0.179 0.000 0.761 46 A CB -1.060 17.768 19.000 -0.287 0.000 0.801 46 A HN 0.713 nan 8.150 nan 0.000 0.473 47 F N 0.307 120.300 119.950 0.072 0.000 2.615 47 F HA 0.125 4.652 4.527 0.000 0.000 0.297 47 F C 1.147 177.020 175.800 0.122 0.000 1.124 47 F CA 0.151 58.212 58.000 0.101 0.000 1.451 47 F CB -0.153 38.916 39.000 0.114 0.000 1.103 47 F HN 0.255 nan 8.300 nan 0.000 0.569 48 E N -0.103 120.243 120.200 0.245 0.000 2.417 48 E HA 0.307 4.657 4.350 0.000 0.000 0.261 48 E C 1.161 177.817 176.600 0.093 0.000 1.000 48 E CA 0.868 57.364 56.400 0.159 0.000 0.919 48 E CB 0.085 29.847 29.700 0.102 0.000 0.955 48 E HN 0.435 nan 8.360 nan 0.000 0.455 49 G N 4.014 112.841 108.800 0.044 0.000 2.232 49 G HA2 -0.206 3.754 3.960 0.000 0.000 0.226 49 G HA3 -0.206 3.754 3.960 0.000 0.000 0.226 49 G C 0.114 175.044 174.900 0.051 0.000 0.996 49 G CA -0.083 45.021 45.100 0.007 0.000 0.626 49 G HN 0.454 nan 8.290 nan 0.000 0.509 50 K N 1.533 122.022 120.400 0.147 0.000 2.120 50 K HA 0.588 4.908 4.320 0.000 0.000 0.245 50 K C 1.068 177.836 176.600 0.281 0.000 1.024 50 K CA 0.382 56.790 56.287 0.201 0.000 0.906 50 K CB 1.045 33.706 32.500 0.268 0.000 1.051 50 K HN 0.662 nan 8.250 nan 0.000 0.491 51 S N 0.078 115.934 115.700 0.259 0.000 2.669 51 S HA 0.164 4.634 4.470 0.000 0.000 0.270 51 S C 1.308 176.111 174.600 0.338 0.000 1.225 51 S CA -0.675 57.720 58.200 0.325 0.000 0.991 51 S CB 0.671 64.003 63.200 0.220 0.000 0.987 51 S HN 0.376 nan 8.310 nan 0.000 0.552 52 L N 1.257 122.683 121.223 0.339 0.000 1.990 52 L HA -0.058 4.282 4.340 0.000 0.000 0.213 52 L C 2.601 179.481 176.870 0.017 0.000 1.072 52 L CA 1.998 56.898 54.840 0.100 0.000 0.755 52 L CB -1.550 40.634 42.059 0.209 0.000 0.889 52 L HN 0.867 nan 8.230 nan 0.000 0.432 53 E N -0.735 119.485 120.200 0.033 0.000 2.058 53 E HA -0.215 4.136 4.350 0.000 0.000 0.194 53 E C 2.208 178.785 176.600 -0.039 0.000 0.997 53 E CA 1.430 57.768 56.400 -0.103 0.000 0.801 53 E CB -0.131 29.530 29.700 -0.064 0.000 0.746 53 E HN 0.456 nan 8.360 nan 0.000 0.450 54 E N 0.013 120.245 120.200 0.052 0.000 2.077 54 E HA -0.174 4.176 4.350 0.000 0.000 0.193 54 E C 2.188 178.861 176.600 0.121 0.000 0.989 54 E CA 0.872 57.325 56.400 0.088 0.000 0.800 54 E CB -0.109 29.667 29.700 0.127 0.000 0.746 54 E HN 0.348 nan 8.360 nan 0.000 0.452 55 I N 0.890 121.531 120.570 0.117 0.000 2.202 55 I HA -0.265 3.906 4.170 0.000 0.000 0.242 55 I C 2.455 178.562 176.117 -0.017 0.000 1.091 55 I CA 0.921 62.262 61.300 0.069 0.000 1.368 55 I CB -0.264 37.704 38.000 -0.053 0.000 1.058 55 I HN 0.076 nan 8.210 nan 0.000 0.410 56 I N 0.520 121.043 120.570 -0.077 0.000 2.264 56 I HA -0.278 3.892 4.170 0.000 0.000 0.248 56 I C 2.120 178.297 176.117 0.100 0.000 1.111 56 I CA 1.477 62.727 61.300 -0.082 0.000 1.382 56 I CB -0.322 37.514 38.000 -0.272 0.000 1.060 56 I HN 0.156 nan 8.210 nan 0.000 0.418 57 R N 0.173 120.693 120.500 0.034 0.000 2.335 57 R HA 0.060 4.400 4.340 0.000 0.000 0.223 57 R C 0.797 177.144 176.300 0.079 0.000 0.940 57 R CA 0.694 56.818 56.100 0.039 0.000 1.086 57 R CB 0.111 30.405 30.300 -0.010 0.000 1.073 57 R HN 0.371 nan 8.270 nan 0.000 0.504 58 S N -1.924 113.862 115.700 0.143 0.000 3.088 58 S HA 0.120 4.590 4.470 0.000 0.000 0.249 58 S C -0.087 174.695 174.600 0.303 0.000 0.877 58 S CA -0.650 57.671 58.200 0.201 0.000 1.184 58 S CB 0.337 63.680 63.200 0.238 0.000 1.170 58 S HN 0.096 nan 8.310 nan 0.000 0.603 59 S N 0.773 116.586 115.700 0.189 0.000 2.704 59 S HA 0.901 5.371 4.470 0.000 0.000 0.296 59 S C -0.956 173.691 174.600 0.077 0.000 1.138 59 S CA -0.694 57.578 58.200 0.121 0.000 0.875 59 S CB 2.036 65.093 63.200 -0.239 0.000 1.151 59 S HN 0.627 nan 8.310 nan 0.000 0.500 60 E N -0.759 119.476 120.200 0.058 0.000 2.435 60 E HA 0.652 5.002 4.350 0.000 0.000 0.272 60 E C 0.446 177.082 176.600 0.060 0.000 1.031 60 E CA -1.049 55.344 56.400 -0.011 0.000 0.872 60 E CB 0.284 29.945 29.700 -0.065 0.000 1.588 60 E HN 1.488 nan 8.360 nan 0.000 0.460 61 G N -0.203 108.621 108.800 0.040 0.000 2.582 61 G HA2 -0.367 3.593 3.960 0.000 0.000 0.288 61 G HA3 -0.367 3.593 3.960 0.000 0.000 0.288 61 G C 0.867 175.826 174.900 0.097 0.000 1.247 61 G CA 0.719 45.857 45.100 0.064 0.000 0.972 61 G HN 1.101 nan 8.290 nan 0.000 0.557 62 G N -1.105 107.739 108.800 0.072 0.000 2.432 62 G HA2 0.108 4.069 3.960 0.000 0.000 0.219 62 G HA3 0.108 4.069 3.960 0.000 0.000 0.219 62 G C 1.858 176.774 174.900 0.027 0.000 1.135 62 G CA 2.249 47.387 45.100 0.063 0.000 0.767 62 G HN 1.212 nan 8.290 nan 0.000 0.550 63 V N 0.268 120.176 119.914 -0.010 0.000 2.307 63 V HA -0.106 4.014 4.120 0.000 0.000 0.245 63 V C 2.272 178.285 176.094 -0.134 0.000 1.045 63 V CA 1.794 64.022 62.300 -0.121 0.000 1.024 63 V CB -0.591 31.056 31.823 -0.293 0.000 0.651 63 V HN 0.413 nan 8.190 nan 0.000 0.449 64 F N 1.746 121.584 119.950 -0.186 0.000 2.075 64 F HA -0.186 4.341 4.527 0.000 0.000 0.297 64 F C 2.376 178.099 175.800 -0.129 0.000 1.113 64 F CA 2.036 59.937 58.000 -0.165 0.000 1.218 64 F CB -0.428 38.498 39.000 -0.124 0.000 0.984 64 F HN 0.156 nan 8.300 nan 0.000 0.472 65 N N 0.970 119.690 118.700 0.032 0.000 2.094 65 N HA -0.238 4.502 4.740 0.000 0.000 0.191 65 N C 1.369 176.742 175.510 -0.229 0.000 1.023 65 N CA 2.031 55.025 53.050 -0.094 0.000 0.857 65 N CB -0.840 37.670 38.487 0.038 0.000 1.013 65 N HN 0.456 nan 8.380 nan 0.000 0.426 66 N N 0.173 118.796 118.700 -0.129 0.000 2.250 66 N HA 0.079 4.819 4.740 0.000 0.000 0.181 66 N C 1.682 177.111 175.510 -0.135 0.000 1.017 66 N CA 0.994 54.000 53.050 -0.072 0.000 0.866 66 N CB -0.138 38.364 38.487 0.025 0.000 0.985 66 N HN 0.214 nan 8.380 nan 0.000 0.429 67 A N 0.903 123.574 122.820 -0.248 0.000 1.902 67 A HA 0.034 4.354 4.320 0.000 0.000 0.217 67 A C 2.266 179.683 177.584 -0.277 0.000 1.181 67 A CA 1.715 53.571 52.037 -0.301 0.000 0.623 67 A CB -1.000 17.785 19.000 -0.357 0.000 0.818 67 A HN 0.312 nan 8.150 nan 0.000 0.443 68 A N -1.274 121.255 122.820 -0.484 0.000 1.902 68 A HA -0.195 4.126 4.320 0.000 0.000 0.217 68 A C 2.018 179.504 177.584 -0.162 0.000 1.181 68 A CA 1.730 53.481 52.037 -0.476 0.000 0.623 68 A CB -0.991 17.457 19.000 -0.919 0.000 0.818 68 A HN 0.756 nan 8.150 nan 0.000 0.443 69 H N -1.196 117.709 119.070 -0.275 0.000 2.353 69 H HA -0.095 4.462 4.556 0.000 0.000 0.300 69 H C 2.119 177.457 175.328 0.016 0.000 1.090 69 H CA 1.144 57.056 56.048 -0.226 0.000 1.327 69 H CB 0.177 29.510 29.762 -0.716 0.000 1.383 69 H HN 0.298 nan 8.280 nan 0.000 0.508 70 V N -0.172 119.840 119.914 0.163 0.000 2.295 70 V HA -0.278 3.842 4.120 0.000 0.000 0.246 70 V C 2.051 178.316 176.094 0.284 0.000 1.049 70 V CA 1.940 64.414 62.300 0.290 0.000 1.024 70 V CB -0.590 31.337 31.823 0.173 0.000 0.648 70 V HN 0.559 nan 8.190 nan 0.000 0.447 71 W N 1.300 122.613 121.300 0.021 0.000 2.355 71 W HA -0.164 4.496 4.660 0.000 0.000 0.309 71 W C 2.426 178.960 176.519 0.024 0.000 1.206 71 W CA 1.880 59.245 57.345 0.032 0.000 1.284 71 W CB -0.300 29.118 29.460 -0.071 0.000 1.145 71 W HN 0.237 nan 8.180 nan 0.000 0.502 72 N N -0.587 118.216 118.700 0.173 0.000 2.104 72 N HA -0.222 4.518 4.740 0.000 0.000 0.190 72 N C 1.310 176.599 175.510 -0.369 0.000 1.024 72 N CA 2.138 55.028 53.050 -0.266 0.000 0.853 72 N CB -1.030 36.833 38.487 -1.040 0.000 1.008 72 N HN 0.326 nan 8.380 nan 0.000 0.424 73 H N -0.549 118.364 119.070 -0.262 0.000 2.357 73 H HA 0.064 4.621 4.556 0.000 0.000 0.301 73 H C 1.925 177.070 175.328 -0.305 0.000 1.082 73 H CA 1.617 57.417 56.048 -0.414 0.000 1.342 73 H CB -0.372 28.834 29.762 -0.927 0.000 1.389 73 H HN 0.141 nan 8.280 nan 0.000 0.511 74 T N 0.369 115.004 114.554 0.135 0.000 2.788 74 T HA -0.166 4.184 4.350 0.000 0.000 0.268 74 T C 1.719 176.439 174.700 0.033 0.000 1.044 74 T CA 1.214 63.490 62.100 0.294 0.000 1.139 74 T CB -0.417 68.585 68.868 0.223 0.000 0.867 74 T HN 0.252 nan 8.240 nan 0.000 0.454 75 F N 0.685 120.462 119.950 -0.288 0.000 2.113 75 F HA -0.096 4.431 4.527 0.000 0.000 0.297 75 F C 2.155 177.937 175.800 -0.030 0.000 1.103 75 F CA 1.022 58.886 58.000 -0.226 0.000 1.248 75 F CB -0.394 38.332 39.000 -0.457 0.000 0.999 75 F HN 0.166 nan 8.300 nan 0.000 0.475 76 Y N -0.342 119.933 120.300 -0.042 0.000 2.128 76 Y HA -0.280 4.270 4.550 0.000 0.000 0.284 76 Y C 1.994 177.794 175.900 -0.166 0.000 1.154 76 Y CA 1.863 59.888 58.100 -0.125 0.000 1.149 76 Y CB -1.213 37.088 38.460 -0.265 0.000 0.976 76 Y HN 0.183 nan 8.280 nan 0.000 0.505 77 W N 0.520 121.801 121.300 -0.032 0.000 2.350 77 W HA -0.210 4.451 4.660 0.000 0.000 0.289 77 W C 1.963 178.341 176.519 -0.237 0.000 1.215 77 W CA 1.074 58.331 57.345 -0.147 0.000 1.236 77 W CB -0.497 28.914 29.460 -0.083 0.000 1.130 77 W HN 0.137 nan 8.180 nan 0.000 0.541 78 N N -1.155 117.384 118.700 -0.268 0.000 2.446 78 N HA -0.060 4.681 4.740 0.000 0.000 0.179 78 N C 1.133 176.236 175.510 -0.678 0.000 1.054 78 N CA 0.861 53.475 53.050 -0.726 0.000 0.905 78 N CB -0.278 37.228 38.487 -1.635 0.000 0.973 78 N HN 0.023 nan 8.380 nan 0.000 0.448 79 C N 0.498 119.568 119.300 -0.385 0.000 2.522 79 C HA 0.209 4.669 4.460 0.000 0.000 0.271 79 C C 0.637 175.474 174.990 -0.256 0.000 1.425 79 C CA -0.153 58.768 59.018 -0.161 0.000 1.751 79 C CB -1.435 26.288 27.740 -0.027 0.000 1.775 79 C HN 0.282 nan 8.230 nan 0.000 0.557 80 L N 0.281 121.365 121.223 -0.231 0.000 2.319 80 L HA 0.828 5.168 4.340 0.000 0.000 0.267 80 L C -0.129 176.593 176.870 -0.246 0.000 1.011 80 L CA -0.215 54.462 54.840 -0.272 0.000 0.818 80 L CB 1.291 43.208 42.059 -0.235 0.000 1.316 80 L HN 0.057 nan 8.230 nan 0.000 0.432 81 A N 1.723 124.325 122.820 -0.363 0.000 2.590 81 A HA 0.726 5.047 4.320 0.000 0.000 0.294 81 A C -2.996 174.405 177.584 -0.306 0.000 1.046 81 A CA -0.854 50.965 52.037 -0.364 0.000 0.684 81 A CB 1.509 20.417 19.000 -0.153 0.000 1.279 81 A HN 0.389 nan 8.150 nan 0.000 0.415 82 P HA 0.288 nan 4.420 nan 0.000 0.278 82 P C -0.528 176.725 177.300 -0.079 0.000 1.258 82 P CA 0.003 63.016 63.100 -0.145 0.000 0.811 82 P CB 0.456 32.083 31.700 -0.122 0.000 1.063 83 N N -1.733 116.945 118.700 -0.036 0.000 2.727 83 N HA -0.182 4.558 4.740 0.000 0.000 0.249 83 N C 0.213 175.712 175.510 -0.019 0.000 1.048 83 N CA 1.395 54.436 53.050 -0.014 0.000 0.714 83 N CB -1.610 36.872 38.487 -0.007 0.000 0.959 83 N HN 0.676 nan 8.380 nan 0.000 0.544 84 A N -1.065 121.729 122.820 -0.042 0.000 4.069 84 A HA 0.949 5.270 4.320 0.000 0.000 0.188 84 A C 1.078 178.643 177.584 -0.031 0.000 0.718 84 A CA 0.685 52.699 52.037 -0.037 0.000 0.753 84 A CB 0.233 19.171 19.000 -0.103 0.000 1.566 84 A HN 1.243 nan 8.150 nan 0.000 0.836 85 G N -1.698 107.055 108.800 -0.078 0.000 2.598 85 G HA2 0.448 4.408 3.960 0.000 0.000 0.244 85 G HA3 0.448 4.408 3.960 0.000 0.000 0.244 85 G C 1.510 176.548 174.900 0.230 0.000 1.302 85 G CA 0.874 45.965 45.100 -0.014 0.000 0.903 85 G HN 3.046 nan 8.290 nan 0.000 0.575 86 G N -1.440 107.484 108.800 0.207 0.000 2.693 86 G HA2 0.166 4.126 3.960 0.000 0.000 0.226 86 G HA3 0.166 4.126 3.960 0.000 0.000 0.226 86 G C -0.190 174.777 174.900 0.112 0.000 1.354 86 G CA 0.765 45.950 45.100 0.141 0.000 0.873 86 G HN 1.448 nan 8.290 nan 0.000 0.562 87 E N 1.695 121.768 120.200 -0.212 0.000 2.249 87 E HA 0.461 4.811 4.350 0.000 0.000 0.280 87 E C -1.791 174.300 176.600 -0.847 0.000 1.016 87 E CA -1.311 54.633 56.400 -0.760 0.000 0.830 87 E CB 1.499 30.828 29.700 -0.618 0.000 1.081 87 E HN 0.473 nan 8.360 nan 0.000 0.395 88 P HA 0.085 nan 4.420 nan 0.000 0.276 88 P C -0.578 176.332 177.300 -0.650 0.000 1.252 88 P CA -0.294 62.087 63.100 -1.198 0.000 0.802 88 P CB 1.181 31.822 31.700 -1.765 0.000 1.035 89 T N -3.769 110.533 114.554 -0.420 0.000 2.742 89 T HA 0.673 5.023 4.350 0.000 0.000 0.282 89 T C 0.477 175.064 174.700 -0.189 0.000 1.025 89 T CA -0.017 61.929 62.100 -0.257 0.000 1.020 89 T CB 0.988 69.750 68.868 -0.176 0.000 1.317 89 T HN 0.784 nan 8.240 nan 0.000 0.538 90 G N 1.073 109.798 108.800 -0.125 0.000 2.569 90 G HA2 -0.242 3.718 3.960 0.000 0.000 0.259 90 G HA3 -0.242 3.718 3.960 0.000 0.000 0.259 90 G C 0.664 175.516 174.900 -0.080 0.000 1.263 90 G CA 0.337 45.387 45.100 -0.084 0.000 0.928 90 G HN 0.852 nan 8.290 nan 0.000 0.572 91 K N -0.335 120.035 120.400 -0.051 0.000 2.044 91 K HA -0.075 4.245 4.320 0.000 0.000 0.210 91 K C 2.797 179.368 176.600 -0.048 0.000 1.049 91 K CA 1.802 58.068 56.287 -0.036 0.000 0.927 91 K CB -1.143 31.350 32.500 -0.012 0.000 0.713 91 K HN 0.469 nan 8.250 nan 0.000 0.443 92 V N 1.710 121.585 119.914 -0.065 0.000 2.343 92 V HA -0.234 3.886 4.120 0.000 0.000 0.247 92 V C 2.535 178.532 176.094 -0.162 0.000 1.051 92 V CA 1.910 64.158 62.300 -0.087 0.000 1.036 92 V CB -0.870 30.902 31.823 -0.085 0.000 0.654 92 V HN 0.324 nan 8.190 nan 0.000 0.451 93 A N -0.334 122.356 122.820 -0.217 0.000 1.902 93 A HA -0.249 4.071 4.320 0.000 0.000 0.217 93 A C 2.180 179.700 177.584 -0.106 0.000 1.181 93 A CA 1.943 53.847 52.037 -0.221 0.000 0.623 93 A CB -0.453 18.402 19.000 -0.241 0.000 0.818 93 A HN 0.633 nan 8.150 nan 0.000 0.443 94 E N -0.276 119.878 120.200 -0.076 0.000 2.051 94 E HA -0.106 4.244 4.350 0.000 0.000 0.192 94 E C 2.373 178.964 176.600 -0.015 0.000 0.991 94 E CA 0.946 57.323 56.400 -0.038 0.000 0.799 94 E CB -0.316 29.365 29.700 -0.032 0.000 0.748 94 E HN 0.608 nan 8.360 nan 0.000 0.449 95 A N 1.359 124.170 122.820 -0.014 0.000 1.883 95 A HA -0.189 4.131 4.320 0.000 0.000 0.217 95 A C 2.201 179.812 177.584 0.044 0.000 1.186 95 A CA 1.203 53.245 52.037 0.010 0.000 0.624 95 A CB -0.653 18.358 19.000 0.019 0.000 0.822 95 A HN 0.143 nan 8.150 nan 0.000 0.444 96 I N -0.363 120.234 120.570 0.046 0.000 2.226 96 I HA -0.269 3.901 4.170 0.000 0.000 0.245 96 I C 2.949 179.204 176.117 0.231 0.000 1.100 96 I CA 1.062 62.458 61.300 0.159 0.000 1.374 96 I CB -0.365 37.606 38.000 -0.048 0.000 1.057 96 I HN 0.366 nan 8.210 nan 0.000 0.413 97 A N 0.704 123.591 122.820 0.112 0.000 1.930 97 A HA -0.100 4.220 4.320 0.000 0.000 0.217 97 A C 2.511 180.138 177.584 0.072 0.000 1.175 97 A CA 1.692 53.791 52.037 0.104 0.000 0.627 97 A CB -0.666 18.364 19.000 0.049 0.000 0.815 97 A HN 0.431 nan 8.150 nan 0.000 0.443 98 A N -0.995 121.846 122.820 0.034 0.000 1.968 98 A HA 0.030 4.351 4.320 0.000 0.000 0.217 98 A C 2.297 179.852 177.584 -0.048 0.000 1.169 98 A CA 1.918 53.953 52.037 -0.003 0.000 0.638 98 A CB -0.407 18.586 19.000 -0.012 0.000 0.812 98 A HN 0.428 nan 8.150 nan 0.000 0.446 99 S N -1.897 113.743 115.700 -0.099 0.000 2.483 99 S HA 0.228 4.698 4.470 0.000 0.000 0.221 99 S C 0.806 175.094 174.600 -0.519 0.000 1.030 99 S CA 0.336 58.330 58.200 -0.344 0.000 0.925 99 S CB -0.136 62.751 63.200 -0.521 0.000 0.795 99 S HN 0.545 nan 8.310 nan 0.000 0.511 100 F N 0.457 120.462 119.950 0.091 0.000 2.728 100 F HA 0.410 4.937 4.527 0.000 0.000 0.314 100 F C 1.840 177.691 175.800 0.085 0.000 1.094 100 F CA 0.234 58.306 58.000 0.121 0.000 1.217 100 F CB 0.408 39.536 39.000 0.213 0.000 1.056 100 F HN 0.275 nan 8.300 nan 0.000 0.577 101 G N 0.584 109.492 108.800 0.181 0.000 2.729 101 G HA2 -0.239 3.721 3.960 0.000 0.000 0.216 101 G HA3 -0.239 3.721 3.960 0.000 0.000 0.216 101 G C 0.304 175.279 174.900 0.124 0.000 1.252 101 G CA 0.182 45.355 45.100 0.121 0.000 0.751 101 G HN 0.795 nan 8.290 nan 0.000 0.527 102 S N -1.175 114.626 115.700 0.168 0.000 2.565 102 S HA 0.621 5.091 4.470 0.000 0.000 0.269 102 S C 0.289 175.003 174.600 0.189 0.000 1.153 102 S CA 0.407 58.694 58.200 0.145 0.000 0.835 102 S CB 1.304 64.559 63.200 0.093 0.000 1.122 102 S HN 1.385 nan 8.310 nan 0.000 0.462 103 F N 2.365 122.333 119.950 0.031 0.000 2.126 103 F HA 0.040 4.567 4.527 0.000 0.000 0.299 103 F C 2.449 178.265 175.800 0.027 0.000 1.096 103 F CA 2.246 60.262 58.000 0.026 0.000 1.255 103 F CB -0.952 37.998 39.000 -0.082 0.000 0.997 103 F HN 0.874 nan 8.300 nan 0.000 0.479 104 A N 0.309 123.070 122.820 -0.099 0.000 1.892 104 A HA -0.263 4.057 4.320 0.000 0.000 0.218 104 A C 2.034 179.473 177.584 -0.243 0.000 1.188 104 A CA 2.259 54.161 52.037 -0.224 0.000 0.631 104 A CB -1.196 17.764 19.000 -0.068 0.000 0.822 104 A HN 0.474 nan 8.150 nan 0.000 0.447 105 D N -1.197 119.151 120.400 -0.087 0.000 2.097 105 D HA -0.130 4.510 4.640 0.000 0.000 0.195 105 D C 1.641 177.883 176.300 -0.095 0.000 0.989 105 D CA 1.454 55.434 54.000 -0.033 0.000 0.827 105 D CB -0.583 40.274 40.800 0.095 0.000 0.966 105 D HN 0.484 nan 8.370 nan 0.000 0.456 106 F N 2.108 121.901 119.950 -0.262 0.000 2.043 106 F HA -0.229 4.298 4.527 0.000 0.000 0.297 106 F C 2.186 177.721 175.800 -0.442 0.000 1.121 106 F CA 1.814 59.492 58.000 -0.537 0.000 1.199 106 F CB -0.294 38.338 39.000 -0.613 0.000 0.968 106 F HN -0.196 nan 8.300 nan 0.000 0.478 107 K N 0.310 120.126 120.400 -0.972 0.000 2.044 107 K HA -0.227 4.093 4.320 0.000 0.000 0.210 107 K C 2.219 178.463 176.600 -0.592 0.000 1.049 107 K CA 1.566 57.156 56.287 -1.161 0.000 0.927 107 K CB -0.592 31.029 32.500 -1.465 0.000 0.713 107 K HN 0.404 nan 8.250 nan 0.000 0.443 108 A N 0.789 123.360 122.820 -0.415 0.000 1.898 108 A HA -0.198 4.122 4.320 0.000 0.000 0.216 108 A C 2.014 179.518 177.584 -0.135 0.000 1.181 108 A CA 1.543 53.453 52.037 -0.212 0.000 0.620 108 A CB -0.478 18.429 19.000 -0.155 0.000 0.819 108 A HN 0.490 nan 8.150 nan 0.000 0.442 109 Q N -1.968 117.736 119.800 -0.160 0.000 2.119 109 Q HA -0.090 4.250 4.340 0.000 0.000 0.201 109 Q C 1.879 177.831 176.000 -0.080 0.000 0.972 109 Q CA 1.481 57.234 55.803 -0.083 0.000 0.847 109 Q CB -0.250 28.476 28.738 -0.021 0.000 0.903 109 Q HN 0.750 nan 8.270 nan 0.000 0.433 110 F N 0.893 120.635 119.950 -0.348 0.000 2.146 110 F HA -0.197 4.331 4.527 0.000 0.000 0.298 110 F C 2.117 177.873 175.800 -0.074 0.000 1.096 110 F CA 1.488 59.344 58.000 -0.240 0.000 1.275 110 F CB -0.093 38.649 39.000 -0.430 0.000 1.008 110 F HN -0.060 nan 8.300 nan 0.000 0.480 111 T N -0.111 114.576 114.554 0.222 0.000 2.777 111 T HA -0.172 4.178 4.350 0.000 0.000 0.266 111 T C 1.390 176.075 174.700 -0.026 0.000 1.040 111 T CA 1.604 63.801 62.100 0.161 0.000 1.141 111 T CB -0.390 68.615 68.868 0.229 0.000 0.868 111 T HN 0.211 nan 8.240 nan 0.000 0.444 112 D N 1.359 121.736 120.400 -0.038 0.000 2.104 112 D HA -0.033 4.607 4.640 0.000 0.000 0.194 112 D C 2.351 178.604 176.300 -0.079 0.000 0.994 112 D CA 1.351 55.321 54.000 -0.050 0.000 0.830 112 D CB -0.538 40.241 40.800 -0.035 0.000 0.959 112 D HN 0.383 nan 8.370 nan 0.000 0.452 113 A N 0.809 123.560 122.820 -0.115 0.000 1.902 113 A HA -0.065 4.256 4.320 0.000 0.000 0.217 113 A C 2.292 179.765 177.584 -0.185 0.000 1.181 113 A CA 2.348 54.305 52.037 -0.133 0.000 0.623 113 A CB -0.780 18.129 19.000 -0.153 0.000 0.818 113 A HN 0.242 nan 8.150 nan 0.000 0.443 114 A N -0.172 122.470 122.820 -0.296 0.000 1.933 114 A HA -0.056 4.264 4.320 0.000 0.000 0.218 114 A C 2.094 179.564 177.584 -0.189 0.000 1.175 114 A CA 1.514 53.363 52.037 -0.314 0.000 0.628 114 A CB -0.557 18.182 19.000 -0.435 0.000 0.814 114 A HN 0.507 nan 8.150 nan 0.000 0.444 115 I N -0.869 119.617 120.570 -0.139 0.000 2.439 115 I HA -0.194 3.976 4.170 0.000 0.000 0.251 115 I C 2.202 178.292 176.117 -0.045 0.000 1.139 115 I CA 1.232 62.477 61.300 -0.091 0.000 1.438 115 I CB -0.187 37.773 38.000 -0.066 0.000 1.085 115 I HN 0.266 nan 8.210 nan 0.000 0.427 116 K N 0.260 120.637 120.400 -0.039 0.000 2.296 116 K HA -0.040 4.280 4.320 0.000 0.000 0.200 116 K C 0.774 177.396 176.600 0.036 0.000 1.048 116 K CA 0.048 56.338 56.287 0.005 0.000 0.966 116 K CB -0.194 32.301 32.500 -0.007 0.000 0.754 116 K HN 0.119 nan 8.250 nan 0.000 0.466 117 N N 1.736 120.430 118.700 -0.010 0.000 2.394 117 N HA -0.113 4.627 4.740 0.000 0.000 0.277 117 N C -1.039 174.493 175.510 0.036 0.000 1.346 117 N CA 0.337 53.389 53.050 0.002 0.000 0.910 117 N CB -0.187 38.263 38.487 -0.062 0.000 1.201 117 N HN -0.060 nan 8.380 nan 0.000 0.488 118 F N 3.456 123.361 119.950 -0.075 0.000 2.456 118 F HA 0.418 4.945 4.527 0.000 0.000 0.358 118 F C 1.380 177.108 175.800 -0.120 0.000 1.095 118 F CA 1.121 59.071 58.000 -0.083 0.000 1.216 118 F CB 0.220 39.182 39.000 -0.064 0.000 1.125 118 F HN 0.710 nan 8.300 nan 0.000 0.549 119 G N 3.344 111.656 108.800 -0.815 0.000 2.553 119 G HA2 -0.193 3.767 3.960 0.000 0.000 0.242 119 G HA3 -0.193 3.767 3.960 0.000 0.000 0.242 119 G C -0.686 173.893 174.900 -0.535 0.000 1.277 119 G CA -0.376 44.321 45.100 -0.672 0.000 0.910 119 G HN 0.858 nan 8.290 nan 0.000 0.576 120 S N 0.558 115.860 115.700 -0.664 0.000 2.562 120 S HA 0.768 5.238 4.470 0.000 0.000 0.275 120 S C 0.736 174.908 174.600 -0.715 0.000 1.281 120 S CA 0.788 58.363 58.200 -1.041 0.000 1.045 120 S CB 1.180 63.175 63.200 -2.007 0.000 0.962 120 S HN 2.156 nan 8.310 nan 0.000 0.503 121 G N 0.853 109.318 108.800 -0.559 0.000 2.341 121 G HA2 0.499 4.459 3.960 0.000 0.000 0.299 121 G HA3 0.499 4.459 3.960 0.000 0.000 0.299 121 G C -2.620 172.154 174.900 -0.211 0.000 1.274 121 G CA -0.866 44.183 45.100 -0.085 0.000 0.853 121 G HN 0.563 nan 8.290 nan 0.000 0.493 122 W N -0.608 120.715 121.300 0.039 0.000 3.138 122 W HA 0.680 5.341 4.660 0.001 0.000 0.331 122 W C -0.434 175.933 176.519 -0.253 0.000 1.166 122 W CA -0.612 56.610 57.345 -0.206 0.000 1.212 122 W CB 2.421 31.707 29.460 -0.290 0.000 1.399 122 W HN 0.482 nan 8.180 nan 0.000 0.514 123 T N 1.867 116.247 114.554 -0.290 0.000 2.812 123 T HA 0.505 4.855 4.350 0.000 0.000 0.282 123 T C -1.326 173.203 174.700 -0.284 0.000 0.990 123 T CA -0.410 61.528 62.100 -0.270 0.000 0.960 123 T CB 0.649 69.198 68.868 -0.532 0.000 0.948 123 T HN 0.253 nan 8.240 nan 0.000 0.438 124 W N 2.350 123.723 121.300 0.122 0.000 2.820 124 W HA 0.751 5.411 4.660 0.000 0.000 0.350 124 W C -0.876 175.963 176.519 0.532 0.000 1.116 124 W CA -1.159 56.412 57.345 0.376 0.000 1.146 124 W CB 0.824 30.446 29.460 0.270 0.000 1.433 124 W HN 0.394 nan 8.180 nan 0.000 0.561 125 L N 3.694 125.467 121.223 0.917 0.000 2.305 125 L HA 0.816 5.156 4.340 0.000 0.000 0.284 125 L C -0.565 176.652 176.870 0.579 0.000 1.013 125 L CA -0.890 54.419 54.840 0.782 0.000 0.819 125 L CB 0.666 43.174 42.059 0.749 0.000 1.227 125 L HN 0.385 nan 8.230 nan 0.000 0.417 126 V N 1.938 122.122 119.914 0.451 0.000 3.141 126 V HA 0.684 4.804 4.120 0.000 0.000 0.312 126 V C -0.902 175.329 176.094 0.229 0.000 1.157 126 V CA -1.029 61.447 62.300 0.292 0.000 1.041 126 V CB 1.887 33.815 31.823 0.175 0.000 1.071 126 V HN 0.831 nan 8.190 nan 0.000 0.441 127 K N 2.295 122.785 120.400 0.151 0.000 2.425 127 K HA 0.452 4.772 4.320 0.000 0.000 0.259 127 K C -0.441 176.197 176.600 0.063 0.000 0.978 127 K CA -0.585 55.766 56.287 0.107 0.000 0.883 127 K CB 0.863 33.420 32.500 0.094 0.000 1.110 127 K HN 0.896 nan 8.250 nan 0.000 0.436 128 N N 0.918 119.648 118.700 0.050 0.000 2.354 128 N HA -0.071 4.669 4.740 0.000 0.000 0.246 128 N C 1.083 176.601 175.510 0.014 0.000 1.285 128 N CA 0.239 53.304 53.050 0.025 0.000 0.925 128 N CB 1.002 39.501 38.487 0.020 0.000 1.174 128 N HN 0.713 nan 8.380 nan 0.000 0.478 129 S N -0.571 115.131 115.700 0.002 0.000 2.465 129 S HA -0.180 4.291 4.470 0.000 0.000 0.241 129 S C 0.815 175.416 174.600 0.002 0.000 1.000 129 S CA 1.218 59.418 58.200 -0.000 0.000 0.964 129 S CB -0.270 62.925 63.200 -0.007 0.000 0.763 129 S HN 0.694 nan 8.310 nan 0.000 0.512 130 D N 0.068 120.469 120.400 0.002 0.000 2.339 130 D HA 0.261 4.901 4.640 0.000 0.000 0.217 130 D C 1.439 177.740 176.300 0.001 0.000 1.050 130 D CA 0.569 54.569 54.000 -0.000 0.000 0.856 130 D CB -0.601 40.197 40.800 -0.004 0.000 0.922 130 D HN 0.551 nan 8.370 nan 0.000 0.518 131 G N -0.105 108.700 108.800 0.007 0.000 2.199 131 G HA2 -0.262 3.699 3.960 0.000 0.000 0.254 131 G HA3 -0.262 3.699 3.960 0.000 0.000 0.254 131 G C 0.261 175.166 174.900 0.008 0.000 0.982 131 G CA 0.089 45.196 45.100 0.010 0.000 0.632 131 G HN 0.332 nan 8.290 nan 0.000 0.529 132 K N 0.454 120.853 120.400 -0.002 0.000 2.118 132 K HA 0.643 4.963 4.320 0.000 0.000 0.264 132 K C 0.935 177.535 176.600 -0.001 0.000 1.000 132 K CA -0.482 55.791 56.287 -0.023 0.000 0.929 132 K CB 1.087 33.560 32.500 -0.045 0.000 1.021 132 K HN 0.318 nan 8.250 nan 0.000 0.463 133 L N 0.932 122.138 121.223 -0.028 0.000 2.399 133 L HA 0.634 4.974 4.340 0.000 0.000 0.265 133 L C 0.221 177.128 176.870 0.062 0.000 1.089 133 L CA -0.732 54.153 54.840 0.075 0.000 0.802 133 L CB 1.353 43.520 42.059 0.180 0.000 1.180 133 L HN 0.681 nan 8.230 nan 0.000 0.454 134 A N 2.375 125.388 122.820 0.323 0.000 2.612 134 A HA 0.735 5.055 4.320 0.000 0.000 0.293 134 A C -1.283 176.640 177.584 0.565 0.000 1.075 134 A CA -0.510 51.762 52.037 0.391 0.000 0.680 134 A CB 1.356 20.476 19.000 0.200 0.000 1.279 134 A HN 0.570 nan 8.150 nan 0.000 0.411 135 I N 1.520 122.416 120.570 0.544 0.000 2.354 135 I HA 0.569 4.739 4.170 0.000 0.000 0.292 135 I C -0.434 175.860 176.117 0.295 0.000 0.989 135 I CA -0.878 60.699 61.300 0.461 0.000 1.188 135 I CB 1.738 39.973 38.000 0.392 0.000 1.342 135 I HN 0.624 nan 8.210 nan 0.000 0.457 136 V N 1.762 121.852 119.914 0.293 0.000 3.007 136 V HA 0.696 4.817 4.120 0.000 0.000 0.311 136 V C -0.459 175.817 176.094 0.302 0.000 1.120 136 V CA -0.420 62.015 62.300 0.225 0.000 0.980 136 V CB 1.912 33.831 31.823 0.160 0.000 1.033 136 V HN 0.627 nan 8.190 nan 0.000 0.429 137 S N 1.585 117.423 115.700 0.230 0.000 2.536 137 S HA 0.901 5.371 4.470 0.000 0.000 0.298 137 S C -0.086 174.686 174.600 0.287 0.000 1.083 137 S CA -0.285 58.079 58.200 0.273 0.000 0.995 137 S CB 1.978 65.246 63.200 0.112 0.000 1.058 137 S HN 1.308 nan 8.310 nan 0.000 0.488 138 T N -1.169 113.632 114.554 0.412 0.000 2.924 138 T HA 0.732 5.082 4.350 0.000 0.000 0.291 138 T C -0.313 174.575 174.700 0.314 0.000 1.045 138 T CA -0.813 61.496 62.100 0.349 0.000 1.015 138 T CB 1.684 70.819 68.868 0.446 0.000 1.103 138 T HN 0.405 nan 8.240 nan 0.000 0.496 139 S N 0.900 116.736 115.700 0.226 0.000 2.525 139 S HA 0.502 4.972 4.470 0.000 0.000 0.290 139 S C 0.723 175.454 174.600 0.219 0.000 1.152 139 S CA -0.102 58.189 58.200 0.152 0.000 1.072 139 S CB -0.398 62.845 63.200 0.072 0.000 1.027 139 S HN 1.064 nan 8.310 nan 0.000 0.500 140 N N 1.582 120.366 118.700 0.141 0.000 1.629 140 N HA -0.330 4.410 4.740 0.000 0.000 0.153 140 N C 0.724 176.657 175.510 0.705 0.000 0.652 140 N CA 1.392 54.621 53.050 0.297 0.000 1.156 140 N CB -1.481 37.106 38.487 0.167 0.000 1.324 140 N HN 0.812 nan 8.380 nan 0.000 0.449 141 A N 1.034 124.083 122.820 0.381 0.000 2.387 141 A HA 0.451 4.771 4.320 0.000 0.000 0.234 141 A C 0.923 178.602 177.584 0.157 0.000 1.253 141 A CA 0.631 52.756 52.037 0.146 0.000 0.894 141 A CB -0.355 18.489 19.000 -0.260 0.000 0.963 141 A HN 0.669 nan 8.150 nan 0.000 0.508 142 G N -0.484 108.494 108.800 0.297 0.000 2.474 142 G HA2 0.381 4.342 3.960 0.000 0.000 0.233 142 G HA3 0.381 4.342 3.960 0.000 0.000 0.233 142 G C -0.037 174.935 174.900 0.119 0.000 1.278 142 G CA 1.015 46.264 45.100 0.248 0.000 0.861 142 G HN 0.413 nan 8.290 nan 0.000 0.567 143 T N 1.589 116.113 114.554 -0.050 0.000 2.923 143 T HA 0.533 4.884 4.350 0.000 0.000 0.311 143 T C -2.047 172.328 174.700 -0.542 0.000 1.183 143 T CA -1.203 60.651 62.100 -0.410 0.000 1.020 143 T CB 2.093 70.691 68.868 -0.449 0.000 1.165 143 T HN 0.146 nan 8.240 nan 0.000 0.482 144 P HA 0.110 nan 4.420 nan 0.000 0.225 144 P C 1.556 178.576 177.300 -0.466 0.000 1.148 144 P CA 0.599 63.320 63.100 -0.632 0.000 0.779 144 P CB 0.043 31.291 31.700 -0.752 0.000 0.780 145 L N -0.926 119.959 121.223 -0.564 0.000 2.349 145 L HA -0.124 4.216 4.340 0.000 0.000 0.220 145 L C 1.896 178.594 176.870 -0.286 0.000 1.130 145 L CA 1.858 56.409 54.840 -0.481 0.000 0.791 145 L CB -1.354 40.283 42.059 -0.705 0.000 0.918 145 L HN 0.174 nan 8.230 nan 0.000 0.444 146 T N -4.684 109.741 114.554 -0.216 0.000 3.169 146 T HA 0.047 4.397 4.350 0.000 0.000 0.250 146 T C 0.777 175.404 174.700 -0.121 0.000 1.111 146 T CA 0.291 62.319 62.100 -0.120 0.000 1.010 146 T CB -0.409 68.422 68.868 -0.060 0.000 0.984 146 T HN 0.391 nan 8.240 nan 0.000 0.537 147 T N -1.995 112.469 114.554 -0.149 0.000 2.762 147 T HA 0.439 4.789 4.350 0.000 0.000 0.272 147 T C -0.233 174.401 174.700 -0.109 0.000 0.982 147 T CA -0.721 61.309 62.100 -0.116 0.000 1.013 147 T CB 1.468 70.265 68.868 -0.119 0.000 1.309 147 T HN -0.129 nan 8.240 nan 0.000 0.572 148 D N 0.456 120.808 120.400 -0.080 0.000 2.339 148 D HA 0.342 4.982 4.640 0.000 0.000 0.217 148 D C 0.788 177.051 176.300 -0.060 0.000 1.050 148 D CA 0.047 54.009 54.000 -0.063 0.000 0.856 148 D CB 0.076 40.852 40.800 -0.041 0.000 0.922 148 D HN 0.752 nan 8.370 nan 0.000 0.518 149 A N 0.340 123.112 122.820 -0.080 0.000 2.302 149 A HA 0.464 4.785 4.320 0.000 0.000 0.285 149 A C 0.332 177.867 177.584 -0.082 0.000 1.105 149 A CA -0.162 51.838 52.037 -0.062 0.000 0.816 149 A CB 0.653 19.616 19.000 -0.061 0.000 1.067 149 A HN -0.049 nan 8.150 nan 0.000 0.489 150 T N 4.585 119.126 114.554 -0.022 0.000 2.756 150 T HA 0.493 4.844 4.350 0.000 0.000 0.290 150 T C -2.627 172.110 174.700 0.060 0.000 0.985 150 T CA -0.918 61.184 62.100 0.004 0.000 0.955 150 T CB 1.015 69.912 68.868 0.050 0.000 0.930 150 T HN 0.540 nan 8.240 nan 0.000 0.451 151 P HA 0.198 nan 4.420 nan 0.000 0.271 151 P C 0.041 177.596 177.300 0.425 0.000 1.220 151 P CA -0.177 63.017 63.100 0.157 0.000 0.768 151 P CB 1.188 32.809 31.700 -0.130 0.000 0.848 152 L N 1.911 123.459 121.223 0.540 0.000 2.547 152 L HA 0.322 4.662 4.340 0.000 0.000 0.218 152 L C 0.726 177.934 176.870 0.563 0.000 1.048 152 L CA 0.288 55.413 54.840 0.475 0.000 0.859 152 L CB 0.119 42.376 42.059 0.331 0.000 1.128 152 L HN 0.283 nan 8.230 nan 0.000 0.483 153 L N -1.105 120.543 121.223 0.708 0.000 2.466 153 L HA 0.677 5.017 4.340 0.000 0.000 0.258 153 L C -0.970 176.366 176.870 0.778 0.000 0.973 153 L CA 0.093 55.310 54.840 0.629 0.000 0.826 153 L CB 2.442 44.735 42.059 0.389 0.000 1.372 153 L HN -0.158 nan 8.230 nan 0.000 0.409 154 T N 2.145 117.082 114.554 0.638 0.000 2.868 154 T HA 0.698 5.049 4.350 0.000 0.000 0.306 154 T C -2.138 172.722 174.700 0.267 0.000 1.224 154 T CA -0.314 61.971 62.100 0.310 0.000 1.012 154 T CB 1.575 70.326 68.868 -0.195 0.000 1.221 154 T HN 0.731 nan 8.240 nan 0.000 0.499 155 V N 3.163 123.043 119.914 -0.056 0.000 2.577 155 V HA 0.558 4.678 4.120 0.000 0.000 0.303 155 V C -1.163 174.693 176.094 -0.395 0.000 1.042 155 V CA -0.756 61.357 62.300 -0.311 0.000 0.872 155 V CB 1.845 33.093 31.823 -0.958 0.000 0.998 155 V HN 0.986 nan 8.190 nan 0.000 0.423 156 D N 4.460 124.473 120.400 -0.644 0.000 2.317 156 D HA 0.238 4.878 4.640 0.000 0.000 0.252 156 D C 0.615 176.574 176.300 -0.568 0.000 1.174 156 D CA 0.198 53.471 54.000 -1.212 0.000 0.866 156 D CB 1.792 41.515 40.800 -1.794 0.000 1.127 156 D HN 0.546 nan 8.370 nan 0.000 0.467 157 V N 1.474 121.082 119.914 -0.509 0.000 3.214 157 V HA 0.390 4.511 4.120 0.000 0.000 0.330 157 V C 0.195 176.177 176.094 -0.187 0.000 1.403 157 V CA -1.002 61.195 62.300 -0.172 0.000 1.143 157 V CB -1.141 30.592 31.823 -0.150 0.000 1.098 157 V HN 0.275 nan 8.190 nan 0.000 0.463 158 W N 1.623 122.507 121.300 -0.693 0.000 2.158 158 W HA 0.338 4.998 4.660 0.000 0.000 0.339 158 W C 1.562 177.587 176.519 -0.823 0.000 1.294 158 W CA 0.058 56.951 57.345 -0.754 0.000 1.231 158 W CB 0.479 29.268 29.460 -1.117 0.000 1.143 158 W HN 0.260 nan 8.180 nan 0.000 0.571 159 E N 0.582 120.446 120.200 -0.561 0.000 2.265 159 E HA -0.270 4.081 4.350 0.000 0.000 0.196 159 E C 1.896 178.030 176.600 -0.777 0.000 0.996 159 E CA 1.425 57.306 56.400 -0.865 0.000 0.832 159 E CB -0.215 29.128 29.700 -0.595 0.000 0.756 159 E HN 0.641 nan 8.360 nan 0.000 0.491 160 H N -0.756 118.054 119.070 -0.432 0.000 2.521 160 H HA 0.148 4.704 4.556 0.000 0.000 0.286 160 H C 1.860 176.858 175.328 -0.550 0.000 1.034 160 H CA 0.743 56.536 56.048 -0.425 0.000 1.278 160 H CB 0.005 29.469 29.762 -0.496 0.000 1.386 160 H HN 0.111 nan 8.280 nan 0.000 0.567 161 A N 1.187 123.647 122.820 -0.600 0.000 2.066 161 A HA -0.101 4.219 4.320 0.000 0.000 0.218 161 A C 1.606 179.052 177.584 -0.230 0.000 1.157 161 A CA 1.128 52.907 52.037 -0.430 0.000 0.670 161 A CB -0.635 18.139 19.000 -0.377 0.000 0.804 161 A HN 0.768 nan 8.150 nan 0.000 0.453 162 Y N -7.399 112.673 120.300 -0.381 0.000 2.515 162 Y HA 0.384 4.934 4.550 0.000 0.000 0.267 162 Y C 1.535 177.428 175.900 -0.011 0.000 1.058 162 Y CA -0.593 57.345 58.100 -0.270 0.000 1.231 162 Y CB -0.196 37.792 38.460 -0.788 0.000 1.350 162 Y HN 0.006 nan 8.280 nan 0.000 0.554 163 Y N 1.750 121.817 120.300 -0.389 0.000 2.207 163 Y HA -0.207 4.343 4.550 0.000 0.000 0.287 163 Y C 2.114 177.974 175.900 -0.067 0.000 1.156 163 Y CA 2.119 60.103 58.100 -0.193 0.000 1.182 163 Y CB -0.211 38.083 38.460 -0.278 0.000 0.979 163 Y HN 0.228 nan 8.280 nan 0.000 0.521 164 I N -0.406 120.171 120.570 0.012 0.000 2.226 164 I HA -0.320 3.850 4.170 0.000 0.000 0.245 164 I C 1.624 177.678 176.117 -0.106 0.000 1.100 164 I CA 1.735 63.013 61.300 -0.038 0.000 1.374 164 I CB -0.292 37.701 38.000 -0.012 0.000 1.057 164 I HN 0.174 nan 8.210 nan 0.000 0.413 165 D N -0.750 119.581 120.400 -0.115 0.000 2.271 165 D HA -0.053 4.587 4.640 0.000 0.000 0.206 165 D C 1.110 176.985 176.300 -0.709 0.000 0.967 165 D CA 1.273 55.038 54.000 -0.392 0.000 0.867 165 D CB 0.251 40.813 40.800 -0.397 0.000 0.960 165 D HN 0.415 nan 8.370 nan 0.000 0.509 166 Y N -0.285 120.010 120.300 -0.010 0.000 2.610 166 Y HA 0.218 4.768 4.550 0.000 0.000 0.254 166 Y C 0.960 176.776 175.900 -0.140 0.000 1.110 166 Y CA -0.603 57.490 58.100 -0.011 0.000 1.238 166 Y CB 0.701 39.220 38.460 0.098 0.000 1.322 166 Y HN -0.332 nan 8.280 nan 0.000 0.547 167 R N 0.609 120.915 120.500 -0.323 0.000 3.835 167 R HA -0.356 3.985 4.340 0.000 0.000 0.455 167 R C 1.051 176.955 176.300 -0.659 0.000 0.241 167 R CA 1.805 57.312 56.100 -0.989 0.000 1.439 167 R CB -1.601 28.385 30.300 -0.524 0.000 0.987 167 R HN 0.684 nan 8.270 nan 0.000 0.570 168 N N 0.804 119.345 118.700 -0.265 0.000 2.515 168 N HA 0.155 4.895 4.740 0.000 0.000 0.185 168 N C 0.601 176.199 175.510 0.146 0.000 1.109 168 N CA 0.758 53.902 53.050 0.157 0.000 0.903 168 N CB 0.125 38.710 38.487 0.162 0.000 0.969 168 N HN 0.596 nan 8.380 nan 0.000 0.450 169 A N 1.249 124.124 122.820 0.092 0.000 3.052 169 A HA 0.110 4.430 4.320 0.000 0.000 0.266 169 A C 1.537 179.083 177.584 -0.063 0.000 1.855 169 A CA -0.480 51.592 52.037 0.059 0.000 1.473 169 A CB -0.692 18.377 19.000 0.115 0.000 1.038 169 A HN 0.392 nan 8.150 nan 0.000 0.619 170 R N 0.956 121.337 120.500 -0.198 0.000 2.105 170 R HA -0.125 4.215 4.340 0.000 0.000 0.239 170 R C -1.032 175.106 176.300 -0.269 0.000 1.135 170 R CA 1.923 57.724 56.100 -0.498 0.000 0.967 170 R CB -0.719 29.320 30.300 -0.435 0.000 0.861 170 R HN 0.447 nan 8.270 nan 0.000 0.442 171 P HA -0.072 nan 4.420 nan 0.000 0.217 171 P C 0.975 178.222 177.300 -0.089 0.000 1.150 171 P CA 1.706 64.751 63.100 -0.090 0.000 0.832 171 P CB -0.231 31.447 31.700 -0.037 0.000 0.787 172 G N -1.047 107.707 108.800 -0.077 0.000 2.402 172 G HA2 -0.301 3.660 3.960 0.000 0.000 0.216 172 G HA3 -0.301 3.660 3.960 0.000 0.000 0.216 172 G C 1.561 176.277 174.900 -0.306 0.000 1.162 172 G CA 0.534 45.612 45.100 -0.036 0.000 0.777 172 G HN 0.203 nan 8.290 nan 0.000 0.539 173 Y N 1.061 120.869 120.300 -0.821 0.000 2.128 173 Y HA -0.098 4.452 4.550 0.000 0.000 0.284 173 Y C 2.457 178.135 175.900 -0.369 0.000 1.154 173 Y CA 1.018 58.537 58.100 -0.968 0.000 1.149 173 Y CB -0.377 37.613 38.460 -0.783 0.000 0.976 173 Y HN 0.059 nan 8.280 nan 0.000 0.505 174 L N 0.821 121.760 121.223 -0.472 0.000 2.083 174 L HA -0.214 4.126 4.340 0.000 0.000 0.209 174 L C 2.488 179.292 176.870 -0.109 0.000 1.083 174 L CA 2.258 56.851 54.840 -0.412 0.000 0.752 174 L CB -1.279 40.650 42.059 -0.217 0.000 0.899 174 L HN 0.459 nan 8.230 nan 0.000 0.433 175 E N -0.749 119.437 120.200 -0.023 0.000 2.038 175 E HA -0.254 4.097 4.350 0.000 0.000 0.195 175 E C 2.068 178.648 176.600 -0.033 0.000 1.000 175 E CA 1.265 57.695 56.400 0.051 0.000 0.803 175 E CB 0.008 29.665 29.700 -0.073 0.000 0.750 175 E HN 0.538 nan 8.360 nan 0.000 0.448 176 H N -0.970 118.109 119.070 0.015 0.000 2.462 176 H HA -0.100 4.457 4.556 0.000 0.000 0.292 176 H C 1.963 177.240 175.328 -0.085 0.000 1.049 176 H CA 1.125 57.206 56.048 0.056 0.000 1.334 176 H CB -0.211 29.724 29.762 0.288 0.000 1.404 176 H HN 0.299 nan 8.280 nan 0.000 0.544 177 F N 0.610 120.397 119.950 -0.271 0.000 2.095 177 F HA -0.232 4.295 4.527 0.000 0.000 0.298 177 F C 1.853 177.402 175.800 -0.417 0.000 1.104 177 F CA 1.310 59.037 58.000 -0.455 0.000 1.232 177 F CB -0.692 37.827 39.000 -0.802 0.000 0.987 177 F HN 0.013 nan 8.300 nan 0.000 0.475 178 W N 0.372 121.508 121.300 -0.273 0.000 2.364 178 W HA -0.098 4.562 4.660 0.000 0.000 0.281 178 W C 2.508 178.826 176.519 -0.335 0.000 1.219 178 W CA 1.123 58.275 57.345 -0.322 0.000 1.220 178 W CB -0.706 28.720 29.460 -0.057 0.000 1.127 178 W HN 0.125 nan 8.180 nan 0.000 0.556 179 A N -0.461 122.258 122.820 -0.168 0.000 2.168 179 A HA 0.012 4.333 4.320 0.000 0.000 0.215 179 A C 1.740 179.097 177.584 -0.379 0.000 1.152 179 A CA 0.873 52.726 52.037 -0.307 0.000 0.716 179 A CB -0.486 18.131 19.000 -0.637 0.000 0.794 179 A HN 0.369 nan 8.150 nan 0.000 0.465 180 L N -0.669 120.291 121.223 -0.437 0.000 2.638 180 L HA 0.131 4.472 4.340 0.000 0.000 0.232 180 L C 0.084 176.643 176.870 -0.518 0.000 1.099 180 L CA -0.266 54.329 54.840 -0.408 0.000 0.883 180 L CB 0.311 42.171 42.059 -0.331 0.000 1.136 180 L HN -0.003 nan 8.230 nan 0.000 0.492 181 V N 1.962 121.436 119.914 -0.732 0.000 2.583 181 V HA -0.213 3.908 4.120 0.000 0.000 0.302 181 V C 0.707 176.332 176.094 -0.780 0.000 1.033 181 V CA 0.661 62.400 62.300 -0.936 0.000 1.194 181 V CB -0.181 30.867 31.823 -1.292 0.000 0.879 181 V HN 0.410 nan 8.190 nan 0.000 0.482 182 N N 4.267 122.634 118.700 -0.555 0.000 2.719 182 N HA 0.115 4.855 4.740 0.000 0.000 0.243 182 N C 0.632 176.033 175.510 -0.181 0.000 1.104 182 N CA -0.514 52.369 53.050 -0.278 0.000 0.981 182 N CB 0.222 38.624 38.487 -0.141 0.000 1.290 182 N HN 0.760 nan 8.380 nan 0.000 0.513 183 W N 1.637 122.936 121.300 -0.001 0.000 2.468 183 W HA -0.062 4.598 4.660 0.000 0.000 0.262 183 W C 1.802 178.335 176.519 0.024 0.000 1.241 183 W CA -0.032 57.316 57.345 0.005 0.000 1.232 183 W CB 0.219 29.657 29.460 -0.036 0.000 1.124 183 W HN 0.580 nan 8.180 nan 0.000 0.597 184 E N -0.212 120.122 120.200 0.223 0.000 2.077 184 E HA -0.229 4.121 4.350 0.000 0.000 0.193 184 E C 1.882 178.596 176.600 0.191 0.000 0.989 184 E CA 1.263 57.766 56.400 0.171 0.000 0.800 184 E CB -0.533 29.244 29.700 0.128 0.000 0.746 184 E HN 0.257 nan 8.360 nan 0.000 0.452 185 F N 1.440 121.397 119.950 0.013 0.000 2.113 185 F HA -0.185 4.342 4.527 0.000 0.000 0.297 185 F C 2.125 177.939 175.800 0.023 0.000 1.103 185 F CA 0.905 58.891 58.000 -0.024 0.000 1.248 185 F CB -0.409 38.518 39.000 -0.121 0.000 0.999 185 F HN -0.220 nan 8.300 nan 0.000 0.475 186 V N 0.609 120.538 119.914 0.025 0.000 2.332 186 V HA -0.330 3.790 4.120 0.000 0.000 0.248 186 V C 2.761 178.881 176.094 0.043 0.000 1.055 186 V CA 1.857 64.174 62.300 0.029 0.000 1.038 186 V CB -1.740 30.252 31.823 0.283 0.000 0.651 186 V HN 0.465 nan 8.190 nan 0.000 0.450 187 A N -0.338 122.539 122.820 0.095 0.000 1.933 187 A HA -0.251 4.069 4.320 0.000 0.000 0.218 187 A C 2.357 179.956 177.584 0.026 0.000 1.175 187 A CA 2.098 54.175 52.037 0.067 0.000 0.628 187 A CB -0.452 18.595 19.000 0.079 0.000 0.814 187 A HN 0.544 nan 8.150 nan 0.000 0.444 188 K N -0.052 120.348 120.400 -0.000 0.000 2.057 188 K HA -0.139 4.181 4.320 0.000 0.000 0.206 188 K C 1.709 178.282 176.600 -0.045 0.000 1.050 188 K CA 1.630 57.914 56.287 -0.006 0.000 0.935 188 K CB -0.292 32.224 32.500 0.026 0.000 0.715 188 K HN 0.661 nan 8.250 nan 0.000 0.439 189 N N 0.491 119.101 118.700 -0.150 0.000 2.188 189 N HA -0.161 4.579 4.740 0.000 0.000 0.184 189 N C 1.700 177.226 175.510 0.026 0.000 1.018 189 N CA 0.766 53.767 53.050 -0.082 0.000 0.858 189 N CB -0.040 38.364 38.487 -0.137 0.000 0.989 189 N HN 0.078 nan 8.380 nan 0.000 0.426 190 L N 0.953 122.195 121.223 0.032 0.000 2.109 190 L HA 0.069 4.410 4.340 0.000 0.000 0.207 190 L C 1.978 178.875 176.870 0.044 0.000 1.086 190 L CA 1.284 56.158 54.840 0.056 0.000 0.760 190 L CB -0.477 41.618 42.059 0.060 0.000 0.910 190 L HN 0.055 nan 8.230 nan 0.000 0.437 191 A N -0.465 122.376 122.820 0.035 0.000 2.169 191 A HA 0.439 4.759 4.320 0.000 0.000 0.212 191 A C 1.547 179.154 177.584 0.038 0.000 1.153 191 A CA 0.526 52.584 52.037 0.034 0.000 0.756 191 A CB -0.968 18.050 19.000 0.031 0.000 0.813 191 A HN 0.497 nan 8.150 nan 0.000 0.471 192 A N 0.000 122.847 122.820 0.044 0.000 2.254 192 A HA 0.000 4.320 4.320 0.000 0.000 0.244 192 A CA 0.000 52.069 52.037 0.053 0.000 0.836 192 A CB 0.000 19.041 19.000 0.069 0.000 0.831 192 A HN 0.000 nan 8.150 nan 0.000 0.486