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 1isa_1_A DATA FIRST_RESID 1 DATA SEQUENCE SFELPALPYA KDALAPHISA ETIEYHYGKH HQTYVTNLNN LIKGTAFEGK DATA SEQUENCE SLEEIIRSSE GGVFNNAAQV 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 0.000 174.402 174.600 -0.330 0.000 1.055 1 S CA 0.000 58.114 58.200 -0.143 0.000 1.107 1 S CB 0.000 63.143 63.200 -0.095 0.000 0.593 2 F N 2.690 122.661 119.950 0.036 0.000 2.458 2 F HA 0.602 5.129 4.527 0.000 0.000 0.330 2 F C 0.580 176.392 175.800 0.019 0.000 1.082 2 F CA -0.592 57.432 58.000 0.040 0.000 0.995 2 F CB 1.288 40.322 39.000 0.057 0.000 1.170 2 F HN 0.512 nan 8.300 nan 0.000 0.478 3 E N 2.494 122.803 120.200 0.182 0.000 2.207 3 E HA 0.337 4.687 4.350 0.000 0.000 0.270 3 E C -1.498 175.142 176.600 0.067 0.000 0.927 3 E CA -1.073 55.377 56.400 0.083 0.000 0.799 3 E CB 2.044 31.773 29.700 0.049 0.000 1.172 3 E HN 0.589 nan 8.360 nan 0.000 0.404 4 L N 5.556 126.766 121.223 -0.020 0.000 2.433 4 L HA 0.267 4.607 4.340 0.000 0.000 0.275 4 L C -2.387 174.473 176.870 -0.016 0.000 1.128 4 L CA -1.119 53.654 54.840 -0.111 0.000 0.875 4 L CB 0.268 42.169 42.059 -0.263 0.000 1.171 4 L HN 0.418 nan 8.230 nan 0.000 0.463 5 P HA 0.179 nan 4.420 nan 0.000 0.269 5 P C -0.861 176.496 177.300 0.095 0.000 1.209 5 P CA -0.202 62.945 63.100 0.078 0.000 0.776 5 P CB 0.560 32.325 31.700 0.110 0.000 0.876 6 A N 2.889 125.722 122.820 0.020 0.000 2.425 6 A HA 0.228 4.548 4.320 0.000 0.000 0.242 6 A C -0.086 177.363 177.584 -0.225 0.000 1.077 6 A CA -0.189 51.816 52.037 -0.052 0.000 0.781 6 A CB -0.318 18.634 19.000 -0.080 0.000 1.020 6 A HN 0.552 nan 8.150 nan 0.000 0.494 7 L N 2.969 123.891 121.223 -0.502 0.000 2.380 7 L HA 0.348 4.688 4.340 0.000 0.000 0.273 7 L C -1.156 175.307 176.870 -0.678 0.000 1.138 7 L CA -1.130 53.214 54.840 -0.826 0.000 0.832 7 L CB 0.689 42.036 42.059 -1.188 0.000 1.124 7 L HN 0.565 nan 8.230 nan 0.000 0.454 8 P HA 0.067 nan 4.420 nan 0.000 0.255 8 P C -1.509 175.570 177.300 -0.369 0.000 1.301 8 P CA 0.376 63.192 63.100 -0.473 0.000 0.817 8 P CB -0.152 31.354 31.700 -0.324 0.000 1.259 9 Y N -3.055 117.141 120.300 -0.173 0.000 2.670 9 Y HA 0.715 5.265 4.550 0.000 0.000 0.334 9 Y C -0.347 175.453 175.900 -0.167 0.000 1.185 9 Y CA -2.464 55.551 58.100 -0.142 0.000 1.053 9 Y CB 0.068 38.454 38.460 -0.124 0.000 1.298 9 Y HN -0.090 nan 8.280 nan 0.000 0.459 10 A N 1.224 124.094 122.820 0.084 0.000 2.366 10 A HA 0.394 4.714 4.320 0.000 0.000 0.249 10 A C 0.791 178.395 177.584 0.035 0.000 1.084 10 A CA -0.470 51.569 52.037 0.005 0.000 0.794 10 A CB 0.341 19.344 19.000 0.005 0.000 1.034 10 A HN 0.843 nan 8.150 nan 0.000 0.491 11 K N 0.564 120.944 120.400 -0.033 0.000 2.152 11 K HA -0.128 4.192 4.320 0.000 0.000 0.206 11 K C 0.860 177.470 176.600 0.016 0.000 1.048 11 K CA 1.937 58.204 56.287 -0.033 0.000 0.933 11 K CB -0.023 32.455 32.500 -0.036 0.000 0.721 11 K HN 0.824 nan 8.250 nan 0.000 0.447 12 D N -1.365 119.045 120.400 0.017 0.000 2.363 12 D HA 0.109 4.749 4.640 0.000 0.000 0.214 12 D C 1.004 177.308 176.300 0.007 0.000 1.093 12 D CA 0.199 54.209 54.000 0.017 0.000 0.837 12 D CB 0.036 40.841 40.800 0.009 0.000 0.948 12 D HN 0.040 nan 8.370 nan 0.000 0.507 13 A N 0.373 123.194 122.820 0.002 0.000 2.167 13 A HA 0.122 4.442 4.320 0.000 0.000 0.214 13 A C 1.961 179.479 177.584 -0.109 0.000 1.151 13 A CA 0.333 52.341 52.037 -0.048 0.000 0.735 13 A CB -0.446 18.527 19.000 -0.045 0.000 0.802 13 A HN 0.326 nan 8.150 nan 0.000 0.467 14 L N -0.879 120.291 121.223 -0.087 0.000 2.607 14 L HA 0.259 4.599 4.340 0.000 0.000 0.228 14 L C 1.219 178.131 176.870 0.071 0.000 1.123 14 L CA -0.138 54.681 54.840 -0.036 0.000 0.890 14 L CB -0.350 41.688 42.059 -0.035 0.000 1.103 14 L HN 0.327 nan 8.230 nan 0.000 0.468 15 A N 1.849 124.686 122.820 0.029 0.000 2.498 15 A HA 0.239 4.559 4.320 0.000 0.000 0.239 15 A C -1.093 176.446 177.584 -0.075 0.000 1.068 15 A CA -0.655 51.382 52.037 -0.001 0.000 0.766 15 A CB -0.232 18.766 19.000 -0.003 0.000 1.003 15 A HN 0.093 nan 8.150 nan 0.000 0.497 16 P HA -0.000 nan 4.420 nan 0.000 0.255 16 P C 0.475 177.713 177.300 -0.103 0.000 1.248 16 P CA 0.583 63.592 63.100 -0.151 0.000 0.807 16 P CB 0.114 31.724 31.700 -0.151 0.000 1.150 17 H N 0.388 119.575 119.070 0.195 0.000 2.363 17 H HA 0.179 4.736 4.556 0.000 0.000 0.301 17 H C 1.024 176.544 175.328 0.319 0.000 1.074 17 H CA 0.884 57.124 56.048 0.320 0.000 1.354 17 H CB 0.330 30.262 29.762 0.284 0.000 1.397 17 H HN 0.217 nan 8.280 nan 0.000 0.516 18 I N 1.615 122.389 120.570 0.340 0.000 2.478 18 I HA 0.072 4.243 4.170 0.000 0.000 0.287 18 I C 0.182 176.423 176.117 0.207 0.000 1.042 18 I CA -0.641 60.866 61.300 0.345 0.000 1.067 18 I CB 2.022 40.274 38.000 0.420 0.000 1.233 18 I HN 0.060 nan 8.210 nan 0.000 0.431 19 S N 4.521 120.313 115.700 0.155 0.000 2.600 19 S HA 0.353 4.823 4.470 0.000 0.000 0.265 19 S C 1.274 175.949 174.600 0.124 0.000 1.325 19 S CA 0.040 58.299 58.200 0.098 0.000 1.002 19 S CB 1.637 64.871 63.200 0.056 0.000 0.921 19 S HN 0.732 nan 8.310 nan 0.000 0.554 20 A N 0.498 123.369 122.820 0.085 0.000 1.933 20 A HA -0.095 4.225 4.320 0.000 0.000 0.218 20 A C 2.149 179.800 177.584 0.112 0.000 1.175 20 A CA 1.669 53.754 52.037 0.079 0.000 0.628 20 A CB -1.125 17.902 19.000 0.046 0.000 0.814 20 A HN 1.003 nan 8.150 nan 0.000 0.444 21 E N -0.830 119.447 120.200 0.130 0.000 2.072 21 E HA -0.148 4.202 4.350 0.000 0.000 0.191 21 E C 1.919 178.702 176.600 0.304 0.000 0.985 21 E CA 1.552 58.073 56.400 0.201 0.000 0.801 21 E CB -0.095 29.715 29.700 0.184 0.000 0.750 21 E HN 0.558 nan 8.360 nan 0.000 0.452 22 T N 1.266 115.980 114.554 0.265 0.000 2.746 22 T HA -0.155 4.195 4.350 0.000 0.000 0.267 22 T C 1.925 176.878 174.700 0.420 0.000 1.039 22 T CA 1.456 63.761 62.100 0.341 0.000 1.142 22 T CB -0.257 68.811 68.868 0.332 0.000 0.866 22 T HN 0.395 nan 8.240 nan 0.000 0.444 23 I N 0.318 121.081 120.570 0.322 0.000 2.617 23 I HA 0.117 4.287 4.170 0.000 0.000 0.256 23 I C 2.224 178.475 176.117 0.223 0.000 1.167 23 I CA 1.277 62.745 61.300 0.280 0.000 1.469 23 I CB -0.417 37.614 38.000 0.052 0.000 1.098 23 I HN 0.135 nan 8.210 nan 0.000 0.436 24 E N 0.382 120.674 120.200 0.153 0.000 2.085 24 E HA -0.275 4.075 4.350 0.000 0.000 0.194 24 E C 1.939 178.513 176.600 -0.042 0.000 0.994 24 E CA 1.903 58.316 56.400 0.021 0.000 0.801 24 E CB -0.275 29.391 29.700 -0.058 0.000 0.743 24 E HN 0.705 nan 8.360 nan 0.000 0.453 25 Y N -0.928 119.472 120.300 0.167 0.000 2.231 25 Y HA -0.075 4.476 4.550 0.001 0.000 0.294 25 Y C 2.404 178.497 175.900 0.323 0.000 1.120 25 Y CA 1.651 59.856 58.100 0.174 0.000 1.141 25 Y CB -0.480 38.078 38.460 0.163 0.000 1.022 25 Y HN 0.231 nan 8.280 nan 0.000 0.523 26 H N -1.917 117.435 119.070 0.470 0.000 2.326 26 H HA -0.227 4.330 4.556 0.000 0.000 0.301 26 H C 1.929 177.588 175.328 0.551 0.000 1.081 26 H CA 1.582 57.928 56.048 0.497 0.000 1.334 26 H CB -0.042 30.124 29.762 0.673 0.000 1.385 26 H HN 0.372 nan 8.280 nan 0.000 0.504 27 Y N 0.081 120.632 120.300 0.419 0.000 2.230 27 Y HA 0.113 4.663 4.550 0.000 0.000 0.294 27 Y C 2.562 178.516 175.900 0.090 0.000 1.120 27 Y CA 1.340 59.569 58.100 0.215 0.000 1.129 27 Y CB -0.535 37.748 38.460 -0.295 0.000 1.040 27 Y HN 0.152 nan 8.280 nan 0.000 0.519 28 G N 0.176 108.948 108.800 -0.047 0.000 2.484 28 G HA2 -0.095 3.865 3.960 0.000 0.000 0.218 28 G HA3 -0.095 3.865 3.960 0.000 0.000 0.218 28 G C 1.545 176.326 174.900 -0.198 0.000 1.130 28 G CA 0.700 45.680 45.100 -0.200 0.000 0.784 28 G HN 0.243 nan 8.290 nan 0.000 0.543 29 K N -0.874 119.452 120.400 -0.124 0.000 2.354 29 K HA 0.177 4.498 4.320 0.000 0.000 0.210 29 K C 1.993 178.442 176.600 -0.252 0.000 1.184 29 K CA 0.050 56.221 56.287 -0.194 0.000 0.880 29 K CB -0.422 31.969 32.500 -0.181 0.000 1.328 29 K HN 0.195 nan 8.250 nan 0.000 0.466 30 H N 0.529 119.500 119.070 -0.164 0.000 2.299 30 H HA -0.082 4.474 4.556 0.000 0.000 0.302 30 H C 2.141 177.250 175.328 -0.365 0.000 1.078 30 H CA 1.666 57.497 56.048 -0.361 0.000 1.323 30 H CB -0.099 29.407 29.762 -0.426 0.000 1.381 30 H HN 0.398 nan 8.280 nan 0.000 0.498 31 H N 0.338 119.355 119.070 -0.088 0.000 2.357 31 H HA -0.150 4.406 4.556 0.000 0.000 0.301 31 H C 2.493 177.768 175.328 -0.088 0.000 1.082 31 H CA 1.068 57.099 56.048 -0.028 0.000 1.342 31 H CB 0.473 30.322 29.762 0.144 0.000 1.389 31 H HN 0.168 nan 8.280 nan 0.000 0.511 32 Q N 0.368 120.060 119.800 -0.180 0.000 2.096 32 Q HA -0.122 4.218 4.340 0.000 0.000 0.204 32 Q C 2.226 178.132 176.000 -0.156 0.000 0.982 32 Q CA 2.421 58.087 55.803 -0.229 0.000 0.850 32 Q CB -0.528 28.047 28.738 -0.271 0.000 0.901 32 Q HN 0.350 nan 8.270 nan 0.000 0.422 33 T N -0.065 114.356 114.554 -0.221 0.000 2.788 33 T HA -0.133 4.217 4.350 0.000 0.000 0.268 33 T C 1.116 175.720 174.700 -0.159 0.000 1.044 33 T CA 1.387 63.347 62.100 -0.234 0.000 1.139 33 T CB -0.402 68.251 68.868 -0.358 0.000 0.867 33 T HN 0.333 nan 8.240 nan 0.000 0.454 34 Y N 0.975 121.262 120.300 -0.023 0.000 2.224 34 Y HA -0.070 4.480 4.550 0.000 0.000 0.289 34 Y C 2.531 178.436 175.900 0.009 0.000 1.146 34 Y CA -0.081 58.021 58.100 0.004 0.000 1.182 34 Y CB -1.099 37.378 38.460 0.029 0.000 0.983 34 Y HN 0.034 nan 8.280 nan 0.000 0.524 35 V N -0.961 119.042 119.914 0.150 0.000 2.307 35 V HA -0.275 3.845 4.120 0.000 0.000 0.245 35 V C 2.223 178.363 176.094 0.077 0.000 1.045 35 V CA 2.347 64.706 62.300 0.097 0.000 1.024 35 V CB -1.095 30.752 31.823 0.039 0.000 0.651 35 V HN 0.392 nan 8.190 nan 0.000 0.449 36 T N 0.163 114.733 114.554 0.028 0.000 2.746 36 T HA -0.208 4.143 4.350 0.000 0.000 0.267 36 T C 1.713 176.436 174.700 0.037 0.000 1.039 36 T CA 2.076 64.187 62.100 0.018 0.000 1.142 36 T CB -0.500 68.353 68.868 -0.025 0.000 0.866 36 T HN 0.593 nan 8.240 nan 0.000 0.444 37 N N 0.577 119.302 118.700 0.042 0.000 2.188 37 N HA -0.046 4.695 4.740 0.000 0.000 0.184 37 N C 1.768 177.321 175.510 0.071 0.000 1.018 37 N CA 0.632 53.716 53.050 0.056 0.000 0.858 37 N CB -0.178 38.354 38.487 0.075 0.000 0.989 37 N HN 0.142 nan 8.380 nan 0.000 0.426 38 L N 1.719 122.991 121.223 0.083 0.000 2.027 38 L HA -0.065 4.275 4.340 0.000 0.000 0.206 38 L C 1.566 178.507 176.870 0.118 0.000 1.074 38 L CA 1.651 56.533 54.840 0.070 0.000 0.745 38 L CB -0.619 41.461 42.059 0.034 0.000 0.898 38 L HN 0.099 nan 8.230 nan 0.000 0.433 39 N N 0.268 119.056 118.700 0.145 0.000 2.149 39 N HA -0.177 4.563 4.740 0.000 0.000 0.188 39 N C 1.569 177.140 175.510 0.101 0.000 1.019 39 N CA 1.391 54.530 53.050 0.150 0.000 0.857 39 N CB -0.552 38.007 38.487 0.120 0.000 0.997 39 N HN 0.440 nan 8.380 nan 0.000 0.426 40 N N 0.701 119.447 118.700 0.075 0.000 2.216 40 N HA 0.005 4.745 4.740 0.000 0.000 0.183 40 N C 1.815 177.364 175.510 0.066 0.000 1.017 40 N CA 0.420 53.506 53.050 0.060 0.000 0.861 40 N CB -0.283 38.230 38.487 0.044 0.000 0.986 40 N HN 0.273 nan 8.380 nan 0.000 0.428 41 L N 0.825 122.088 121.223 0.067 0.000 2.217 41 L HA 0.048 4.388 4.340 0.000 0.000 0.211 41 L C 1.918 178.842 176.870 0.091 0.000 1.107 41 L CA 0.648 55.527 54.840 0.065 0.000 0.783 41 L CB -0.258 41.824 42.059 0.038 0.000 0.919 41 L HN 0.199 nan 8.230 nan 0.000 0.442 42 I N -3.927 116.714 120.570 0.118 0.000 3.860 42 I HA 0.066 4.237 4.170 0.000 0.000 0.319 42 I C 1.014 177.229 176.117 0.163 0.000 1.279 42 I CA -0.167 61.242 61.300 0.182 0.000 1.220 42 I CB -0.092 38.047 38.000 0.232 0.000 1.027 42 I HN -0.049 nan 8.210 nan 0.000 0.428 43 K N 2.691 123.160 120.400 0.115 0.000 2.447 43 K HA 0.180 4.501 4.320 0.000 0.000 0.281 43 K C 1.151 177.799 176.600 0.081 0.000 1.031 43 K CA 1.154 57.492 56.287 0.085 0.000 1.019 43 K CB 0.214 32.753 32.500 0.064 0.000 0.918 43 K HN 0.560 nan 8.250 nan 0.000 0.476 44 G N 2.443 111.284 108.800 0.069 0.000 2.159 44 G HA2 -0.281 3.680 3.960 0.000 0.000 0.256 44 G HA3 -0.281 3.680 3.960 0.000 0.000 0.256 44 G C 0.162 175.102 174.900 0.068 0.000 0.977 44 G CA 0.715 45.849 45.100 0.057 0.000 0.652 44 G HN 0.762 nan 8.290 nan 0.000 0.531 45 T N -3.605 111.009 114.554 0.100 0.000 2.938 45 T HA 0.800 5.150 4.350 0.000 0.000 0.285 45 T C 1.497 176.227 174.700 0.049 0.000 1.028 45 T CA 0.343 62.506 62.100 0.106 0.000 1.005 45 T CB 1.763 70.775 68.868 0.240 0.000 1.157 45 T HN 1.321 nan 8.240 nan 0.000 0.550 46 A N -0.320 122.458 122.820 -0.071 0.000 2.168 46 A HA 0.198 4.519 4.320 0.000 0.000 0.215 46 A C 1.569 179.049 177.584 -0.174 0.000 1.152 46 A CA 0.543 52.485 52.037 -0.157 0.000 0.716 46 A CB -1.167 17.672 19.000 -0.268 0.000 0.794 46 A HN 0.742 nan 8.150 nan 0.000 0.465 47 F N 0.300 120.290 119.950 0.066 0.000 2.407 47 F HA 0.072 4.599 4.527 0.000 0.000 0.299 47 F C 1.220 177.087 175.800 0.113 0.000 1.097 47 F CA 0.570 58.625 58.000 0.092 0.000 1.422 47 F CB -0.186 38.876 39.000 0.103 0.000 1.067 47 F HN 0.278 nan 8.300 nan 0.000 0.539 48 E N -0.182 120.160 120.200 0.236 0.000 2.376 48 E HA 0.316 4.667 4.350 0.000 0.000 0.266 48 E C 1.190 177.845 176.600 0.092 0.000 1.009 48 E CA 0.758 57.251 56.400 0.155 0.000 0.902 48 E CB 0.279 30.040 29.700 0.101 0.000 0.972 48 E HN 0.391 nan 8.360 nan 0.000 0.439 49 G N 3.856 112.687 108.800 0.052 0.000 2.217 49 G HA2 -0.282 3.678 3.960 0.000 0.000 0.246 49 G HA3 -0.282 3.678 3.960 0.000 0.000 0.246 49 G C 0.108 175.054 174.900 0.078 0.000 0.990 49 G CA 0.323 45.438 45.100 0.026 0.000 0.627 49 G HN 0.518 nan 8.290 nan 0.000 0.522 50 K N 1.155 121.649 120.400 0.158 0.000 2.090 50 K HA 0.576 4.896 4.320 0.000 0.000 0.250 50 K C 1.086 177.857 176.600 0.285 0.000 1.004 50 K CA 0.170 56.570 56.287 0.188 0.000 0.919 50 K CB 1.038 33.667 32.500 0.215 0.000 1.045 50 K HN 0.431 nan 8.250 nan 0.000 0.471 51 S N 0.634 116.482 115.700 0.246 0.000 2.624 51 S HA 0.051 4.522 4.470 0.000 0.000 0.263 51 S C 1.088 175.867 174.600 0.298 0.000 1.287 51 S CA -0.633 57.753 58.200 0.310 0.000 0.990 51 S CB 0.651 63.974 63.200 0.204 0.000 0.950 51 S HN 0.563 nan 8.310 nan 0.000 0.561 52 L N 0.939 122.320 121.223 0.263 0.000 2.042 52 L HA -0.005 4.336 4.340 0.000 0.000 0.210 52 L C 2.331 179.181 176.870 -0.034 0.000 1.076 52 L CA 1.978 56.807 54.840 -0.018 0.000 0.749 52 L CB -1.255 40.788 42.059 -0.026 0.000 0.893 52 L HN 0.853 nan 8.230 nan 0.000 0.432 53 E N -0.447 119.750 120.200 -0.004 0.000 2.106 53 E HA -0.174 4.176 4.350 0.000 0.000 0.192 53 E C 2.098 178.658 176.600 -0.067 0.000 0.984 53 E CA 1.280 57.600 56.400 -0.134 0.000 0.806 53 E CB -0.087 29.545 29.700 -0.113 0.000 0.750 53 E HN 0.577 nan 8.360 nan 0.000 0.458 54 E N 0.143 120.360 120.200 0.027 0.000 2.107 54 E HA -0.112 4.238 4.350 0.000 0.000 0.191 54 E C 2.033 178.700 176.600 0.111 0.000 0.982 54 E CA 0.710 57.149 56.400 0.064 0.000 0.809 54 E CB -0.073 29.686 29.700 0.099 0.000 0.756 54 E HN 0.277 nan 8.360 nan 0.000 0.459 55 I N 1.028 121.674 120.570 0.127 0.000 2.179 55 I HA -0.275 3.896 4.170 0.000 0.000 0.242 55 I C 2.353 178.495 176.117 0.042 0.000 1.088 55 I CA 1.113 62.502 61.300 0.148 0.000 1.357 55 I CB -0.243 37.793 38.000 0.060 0.000 1.051 55 I HN 0.100 nan 8.210 nan 0.000 0.409 56 I N 0.441 120.975 120.570 -0.061 0.000 2.208 56 I HA -0.280 3.890 4.170 0.000 0.000 0.245 56 I C 2.501 178.674 176.117 0.093 0.000 1.097 56 I CA 1.463 62.715 61.300 -0.079 0.000 1.363 56 I CB -0.365 37.467 38.000 -0.280 0.000 1.051 56 I HN 0.140 nan 8.210 nan 0.000 0.413 57 R N 0.204 120.720 120.500 0.026 0.000 2.276 57 R HA -0.028 4.313 4.340 0.000 0.000 0.203 57 R C 1.798 178.144 176.300 0.076 0.000 1.017 57 R CA 1.297 57.416 56.100 0.032 0.000 1.010 57 R CB -0.057 30.232 30.300 -0.017 0.000 0.900 57 R HN 0.442 nan 8.270 nan 0.000 0.469 58 S N -1.438 114.348 115.700 0.144 0.000 2.666 58 S HA 0.106 4.576 4.470 0.000 0.000 0.239 58 S C 0.533 175.289 174.600 0.260 0.000 1.031 58 S CA -0.545 57.762 58.200 0.178 0.000 1.015 58 S CB 0.554 63.872 63.200 0.196 0.000 0.981 58 S HN 0.130 nan 8.310 nan 0.000 0.547 59 S N 1.171 117.013 115.700 0.238 0.000 2.766 59 S HA 0.813 5.283 4.470 0.000 0.000 0.307 59 S C -0.542 174.125 174.600 0.112 0.000 1.121 59 S CA -0.661 57.647 58.200 0.181 0.000 0.980 59 S CB 1.602 64.750 63.200 -0.086 0.000 1.159 59 S HN 0.654 nan 8.310 nan 0.000 0.546 60 E N -1.138 119.107 120.200 0.075 0.000 2.442 60 E HA 0.663 5.013 4.350 0.000 0.000 0.271 60 E C 0.329 176.976 176.600 0.077 0.000 1.002 60 E CA -1.043 55.355 56.400 -0.004 0.000 0.864 60 E CB 0.379 30.037 29.700 -0.069 0.000 1.573 60 E HN 1.436 nan 8.360 nan 0.000 0.456 61 G N -0.477 108.363 108.800 0.068 0.000 2.562 61 G HA2 -0.292 3.669 3.960 0.000 0.000 0.250 61 G HA3 -0.292 3.669 3.960 0.000 0.000 0.250 61 G C 0.800 175.779 174.900 0.130 0.000 1.269 61 G CA 0.396 45.549 45.100 0.089 0.000 0.919 61 G HN 1.136 nan 8.290 nan 0.000 0.574 62 G N -1.098 107.757 108.800 0.092 0.000 2.443 62 G HA2 0.146 4.106 3.960 0.000 0.000 0.219 62 G HA3 0.146 4.106 3.960 0.000 0.000 0.219 62 G C 1.835 176.762 174.900 0.046 0.000 1.131 62 G CA 2.156 47.309 45.100 0.089 0.000 0.775 62 G HN 1.214 nan 8.290 nan 0.000 0.547 63 V N 0.212 120.120 119.914 -0.012 0.000 2.307 63 V HA -0.096 4.024 4.120 0.000 0.000 0.245 63 V C 2.264 178.288 176.094 -0.116 0.000 1.045 63 V CA 1.778 63.997 62.300 -0.135 0.000 1.024 63 V CB -0.544 31.061 31.823 -0.363 0.000 0.651 63 V HN 0.417 nan 8.190 nan 0.000 0.449 64 F N 1.675 121.535 119.950 -0.150 0.000 2.102 64 F HA -0.192 4.336 4.527 0.000 0.000 0.298 64 F C 2.350 178.111 175.800 -0.065 0.000 1.105 64 F CA 2.050 59.982 58.000 -0.113 0.000 1.239 64 F CB -0.407 38.548 39.000 -0.075 0.000 0.991 64 F HN 0.177 nan 8.300 nan 0.000 0.474 65 N N 0.903 119.650 118.700 0.078 0.000 2.069 65 N HA -0.214 4.526 4.740 0.000 0.000 0.191 65 N C 1.424 176.863 175.510 -0.119 0.000 1.031 65 N CA 1.970 55.043 53.050 0.039 0.000 0.852 65 N CB -0.852 37.750 38.487 0.192 0.000 1.018 65 N HN 0.452 nan 8.380 nan 0.000 0.423 66 N N 0.453 119.118 118.700 -0.059 0.000 2.171 66 N HA 0.031 4.771 4.740 0.000 0.000 0.184 66 N C 1.758 177.170 175.510 -0.163 0.000 1.021 66 N CA 1.149 54.175 53.050 -0.040 0.000 0.854 66 N CB -0.160 38.370 38.487 0.072 0.000 0.994 66 N HN 0.205 nan 8.380 nan 0.000 0.426 67 A N 1.044 123.721 122.820 -0.239 0.000 1.883 67 A HA -0.053 4.267 4.320 0.000 0.000 0.217 67 A C 2.291 179.681 177.584 -0.324 0.000 1.186 67 A CA 1.891 53.751 52.037 -0.296 0.000 0.624 67 A CB -1.139 17.662 19.000 -0.331 0.000 0.822 67 A HN 0.332 nan 8.150 nan 0.000 0.444 68 A N -1.424 121.078 122.820 -0.530 0.000 1.902 68 A HA -0.173 4.148 4.320 0.000 0.000 0.217 68 A C 2.116 179.516 177.584 -0.306 0.000 1.181 68 A CA 1.634 53.364 52.037 -0.512 0.000 0.623 68 A CB -0.471 17.987 19.000 -0.904 0.000 0.818 68 A HN 0.503 nan 8.150 nan 0.000 0.443 69 Q N -0.279 119.304 119.800 -0.361 0.000 2.170 69 Q HA -0.090 4.250 4.340 0.000 0.000 0.203 69 Q C 2.310 178.229 176.000 -0.136 0.000 0.976 69 Q CA 1.408 56.975 55.803 -0.393 0.000 0.858 69 Q CB -0.631 27.382 28.738 -1.209 0.000 0.907 69 Q HN 0.504 nan 8.270 nan 0.000 0.433 70 V N -0.428 119.455 119.914 -0.052 0.000 2.295 70 V HA -0.241 3.879 4.120 0.000 0.000 0.246 70 V C 1.864 178.064 176.094 0.176 0.000 1.049 70 V CA 1.888 64.298 62.300 0.183 0.000 1.024 70 V CB -0.651 31.238 31.823 0.110 0.000 0.648 70 V HN 0.441 nan 8.190 nan 0.000 0.447 71 W N 1.291 122.548 121.300 -0.072 0.000 2.355 71 W HA -0.160 4.501 4.660 0.000 0.000 0.309 71 W C 2.438 178.911 176.519 -0.077 0.000 1.206 71 W CA 1.853 59.167 57.345 -0.051 0.000 1.284 71 W CB -0.288 29.086 29.460 -0.143 0.000 1.145 71 W HN 0.237 nan 8.180 nan 0.000 0.502 72 N N -0.593 118.099 118.700 -0.014 0.000 2.104 72 N HA -0.209 4.532 4.740 0.000 0.000 0.190 72 N C 1.298 176.470 175.510 -0.564 0.000 1.024 72 N CA 2.097 54.877 53.050 -0.449 0.000 0.853 72 N CB -1.039 36.725 38.487 -1.204 0.000 1.008 72 N HN 0.345 nan 8.380 nan 0.000 0.424 73 H N -0.392 118.445 119.070 -0.388 0.000 2.395 73 H HA 0.079 4.635 4.556 0.000 0.000 0.299 73 H C 1.913 177.001 175.328 -0.400 0.000 1.070 73 H CA 1.507 57.269 56.048 -0.478 0.000 1.356 73 H CB -0.312 28.936 29.762 -0.858 0.000 1.401 73 H HN 0.139 nan 8.280 nan 0.000 0.524 74 T N 0.448 114.986 114.554 -0.026 0.000 2.788 74 T HA -0.170 4.180 4.350 0.000 0.000 0.268 74 T C 1.704 176.365 174.700 -0.066 0.000 1.044 74 T CA 1.226 63.423 62.100 0.162 0.000 1.139 74 T CB -0.423 68.520 68.868 0.125 0.000 0.867 74 T HN 0.238 nan 8.240 nan 0.000 0.454 75 F N 0.772 120.482 119.950 -0.399 0.000 2.102 75 F HA -0.097 4.430 4.527 0.000 0.000 0.298 75 F C 2.163 177.878 175.800 -0.142 0.000 1.105 75 F CA 0.994 58.803 58.000 -0.319 0.000 1.239 75 F CB -0.483 38.211 39.000 -0.510 0.000 0.991 75 F HN 0.167 nan 8.300 nan 0.000 0.474 76 Y N -0.464 119.745 120.300 -0.151 0.000 2.128 76 Y HA -0.292 4.259 4.550 0.000 0.000 0.284 76 Y C 1.959 177.697 175.900 -0.270 0.000 1.154 76 Y CA 1.959 59.926 58.100 -0.221 0.000 1.149 76 Y CB -1.139 37.129 38.460 -0.320 0.000 0.976 76 Y HN 0.180 nan 8.280 nan 0.000 0.505 77 W N 0.471 121.714 121.300 -0.095 0.000 2.402 77 W HA -0.133 4.527 4.660 0.000 0.000 0.286 77 W C 2.129 178.476 176.519 -0.286 0.000 1.221 77 W CA 1.083 58.318 57.345 -0.184 0.000 1.257 77 W CB -0.523 28.877 29.460 -0.100 0.000 1.120 77 W HN 0.090 nan 8.180 nan 0.000 0.551 78 N N -0.889 117.598 118.700 -0.355 0.000 2.459 78 N HA -0.095 4.645 4.740 0.000 0.000 0.181 78 N C 1.125 176.082 175.510 -0.923 0.000 1.046 78 N CA 0.800 53.351 53.050 -0.833 0.000 0.904 78 N CB -0.254 37.273 38.487 -1.601 0.000 0.964 78 N HN 0.062 nan 8.380 nan 0.000 0.444 79 C N 0.646 119.588 119.300 -0.597 0.000 2.522 79 C HA 0.190 4.650 4.460 0.000 0.000 0.271 79 C C 0.670 175.467 174.990 -0.322 0.000 1.425 79 C CA -0.076 58.762 59.018 -0.300 0.000 1.751 79 C CB -1.358 26.301 27.740 -0.134 0.000 1.775 79 C HN 0.274 nan 8.230 nan 0.000 0.557 80 L N 0.301 121.351 121.223 -0.288 0.000 2.342 80 L HA 0.799 5.139 4.340 0.000 0.000 0.271 80 L C -0.185 176.519 176.870 -0.275 0.000 1.008 80 L CA -0.213 54.436 54.840 -0.319 0.000 0.818 80 L CB 1.354 43.236 42.059 -0.295 0.000 1.296 80 L HN 0.023 nan 8.230 nan 0.000 0.427 81 A N 2.219 124.826 122.820 -0.356 0.000 2.604 81 A HA 0.816 5.136 4.320 0.000 0.000 0.295 81 A C -2.887 174.510 177.584 -0.311 0.000 1.067 81 A CA -1.149 50.687 52.037 -0.335 0.000 0.683 81 A CB 1.776 20.686 19.000 -0.148 0.000 1.281 81 A HN 0.411 nan 8.150 nan 0.000 0.407 82 P HA 0.167 nan 4.420 nan 0.000 0.269 82 P C -0.319 176.928 177.300 -0.087 0.000 1.215 82 P CA 0.373 63.383 63.100 -0.149 0.000 0.780 82 P CB 0.103 31.732 31.700 -0.119 0.000 0.898 83 N N -1.361 117.310 118.700 -0.048 0.000 2.740 83 N HA -0.136 4.604 4.740 0.000 0.000 0.248 83 N C 0.110 175.604 175.510 -0.028 0.000 1.062 83 N CA 0.709 53.744 53.050 -0.025 0.000 0.704 83 N CB -1.450 37.029 38.487 -0.014 0.000 0.968 83 N HN 0.679 nan 8.380 nan 0.000 0.547 84 A N -0.559 122.230 122.820 -0.052 0.000 4.069 84 A HA 0.987 5.308 4.320 0.000 0.000 0.188 84 A C 1.047 178.610 177.584 -0.036 0.000 0.718 84 A CA 0.229 52.241 52.037 -0.042 0.000 0.753 84 A CB 0.196 19.133 19.000 -0.104 0.000 1.566 84 A HN 1.175 nan 8.150 nan 0.000 0.836 85 G N -1.922 106.838 108.800 -0.067 0.000 2.642 85 G HA2 0.473 4.433 3.960 0.000 0.000 0.231 85 G HA3 0.473 4.433 3.960 0.000 0.000 0.231 85 G C 1.459 176.487 174.900 0.214 0.000 1.338 85 G CA 0.769 45.869 45.100 0.000 0.000 0.883 85 G HN 3.033 nan 8.290 nan 0.000 0.570 86 G N -1.341 107.577 108.800 0.196 0.000 2.645 86 G HA2 0.113 4.074 3.960 0.000 0.000 0.239 86 G HA3 0.113 4.074 3.960 0.000 0.000 0.239 86 G C -0.083 174.855 174.900 0.063 0.000 1.331 86 G CA 0.753 45.927 45.100 0.123 0.000 0.890 86 G HN 1.443 nan 8.290 nan 0.000 0.572 87 E N 1.804 121.833 120.200 -0.286 0.000 2.301 87 E HA 0.405 4.755 4.350 0.000 0.000 0.275 87 E C -1.803 174.242 176.600 -0.925 0.000 1.030 87 E CA -1.272 54.607 56.400 -0.868 0.000 0.852 87 E CB 1.431 30.703 29.700 -0.713 0.000 1.060 87 E HN 0.446 nan 8.360 nan 0.000 0.401 88 P HA 0.017 nan 4.420 nan 0.000 0.272 88 P C -0.405 176.517 177.300 -0.630 0.000 1.240 88 P CA -0.147 62.215 63.100 -1.231 0.000 0.791 88 P CB 0.859 31.631 31.700 -1.545 0.000 0.978 89 T N -3.943 110.374 114.554 -0.396 0.000 2.831 89 T HA 0.656 5.006 4.350 0.000 0.000 0.287 89 T C 0.529 175.127 174.700 -0.170 0.000 1.070 89 T CA 0.066 62.023 62.100 -0.239 0.000 1.010 89 T CB 1.120 69.890 68.868 -0.165 0.000 1.264 89 T HN 0.773 nan 8.240 nan 0.000 0.532 90 G N 1.284 110.015 108.800 -0.114 0.000 2.550 90 G HA2 -0.260 3.700 3.960 0.000 0.000 0.277 90 G HA3 -0.260 3.700 3.960 0.000 0.000 0.277 90 G C 0.739 175.596 174.900 -0.071 0.000 1.190 90 G CA 0.422 45.477 45.100 -0.075 0.000 0.971 90 G HN 0.843 nan 8.290 nan 0.000 0.559 91 K N -0.125 120.247 120.400 -0.047 0.000 2.097 91 K HA 0.070 4.390 4.320 0.000 0.000 0.205 91 K C 2.838 179.413 176.600 -0.041 0.000 1.050 91 K CA 1.551 57.818 56.287 -0.033 0.000 0.938 91 K CB -0.809 31.684 32.500 -0.012 0.000 0.718 91 K HN 0.366 nan 8.250 nan 0.000 0.442 92 V N 1.649 121.531 119.914 -0.053 0.000 2.307 92 V HA -0.216 3.904 4.120 0.000 0.000 0.245 92 V C 2.487 178.502 176.094 -0.131 0.000 1.045 92 V CA 1.934 64.196 62.300 -0.064 0.000 1.024 92 V CB -0.776 31.020 31.823 -0.044 0.000 0.651 92 V HN 0.274 nan 8.190 nan 0.000 0.449 93 A N -0.377 122.326 122.820 -0.195 0.000 1.933 93 A HA -0.255 4.066 4.320 0.000 0.000 0.218 93 A C 2.153 179.679 177.584 -0.096 0.000 1.175 93 A CA 1.965 53.880 52.037 -0.203 0.000 0.628 93 A CB -0.458 18.400 19.000 -0.236 0.000 0.814 93 A HN 0.646 nan 8.150 nan 0.000 0.444 94 E N -0.271 119.886 120.200 -0.071 0.000 2.051 94 E HA -0.108 4.242 4.350 0.000 0.000 0.192 94 E C 2.353 178.941 176.600 -0.021 0.000 0.991 94 E CA 0.994 57.371 56.400 -0.039 0.000 0.799 94 E CB -0.308 29.372 29.700 -0.034 0.000 0.748 94 E HN 0.614 nan 8.360 nan 0.000 0.449 95 A N 1.178 123.986 122.820 -0.019 0.000 1.902 95 A HA -0.168 4.152 4.320 0.000 0.000 0.217 95 A C 2.181 179.776 177.584 0.018 0.000 1.181 95 A CA 1.050 53.084 52.037 -0.005 0.000 0.623 95 A CB -0.566 18.438 19.000 0.006 0.000 0.818 95 A HN 0.137 nan 8.150 nan 0.000 0.443 96 I N -0.374 120.214 120.570 0.031 0.000 2.179 96 I HA -0.276 3.894 4.170 0.000 0.000 0.242 96 I C 2.996 179.229 176.117 0.193 0.000 1.088 96 I CA 1.076 62.457 61.300 0.135 0.000 1.357 96 I CB -0.369 37.618 38.000 -0.021 0.000 1.051 96 I HN 0.367 nan 8.210 nan 0.000 0.409 97 A N 0.721 123.600 122.820 0.099 0.000 1.933 97 A HA -0.182 4.138 4.320 0.000 0.000 0.218 97 A C 2.510 180.126 177.584 0.054 0.000 1.175 97 A CA 1.871 53.964 52.037 0.093 0.000 0.628 97 A CB -0.780 18.247 19.000 0.044 0.000 0.814 97 A HN 0.453 nan 8.150 nan 0.000 0.444 98 A N -0.890 121.937 122.820 0.011 0.000 1.972 98 A HA -0.013 4.308 4.320 0.000 0.000 0.219 98 A C 2.317 179.851 177.584 -0.083 0.000 1.169 98 A CA 2.037 54.058 52.037 -0.026 0.000 0.635 98 A CB -0.474 18.506 19.000 -0.033 0.000 0.810 98 A HN 0.459 nan 8.150 nan 0.000 0.446 99 S N -1.909 113.692 115.700 -0.166 0.000 2.492 99 S HA 0.225 4.695 4.470 0.000 0.000 0.218 99 S C 0.729 174.981 174.600 -0.581 0.000 1.016 99 S CA 0.337 58.282 58.200 -0.425 0.000 0.916 99 S CB -0.119 62.697 63.200 -0.639 0.000 0.791 99 S HN 0.533 nan 8.310 nan 0.000 0.513 100 F N 0.605 120.605 119.950 0.084 0.000 2.706 100 F HA 0.418 4.945 4.527 0.000 0.000 0.313 100 F C 1.805 177.652 175.800 0.079 0.000 1.096 100 F CA 0.109 58.176 58.000 0.111 0.000 1.219 100 F CB 0.276 39.394 39.000 0.198 0.000 1.051 100 F HN 0.264 nan 8.300 nan 0.000 0.568 101 G N 0.621 109.515 108.800 0.157 0.000 2.640 101 G HA2 -0.276 3.685 3.960 0.000 0.000 0.226 101 G HA3 -0.276 3.685 3.960 0.000 0.000 0.226 101 G C 0.345 175.316 174.900 0.118 0.000 1.222 101 G CA 0.298 45.465 45.100 0.111 0.000 0.729 101 G HN 0.735 nan 8.290 nan 0.000 0.516 102 S N -1.283 114.515 115.700 0.164 0.000 2.588 102 S HA 0.642 5.112 4.470 0.000 0.000 0.269 102 S C 0.203 174.920 174.600 0.196 0.000 1.157 102 S CA 0.310 58.597 58.200 0.145 0.000 0.824 102 S CB 1.383 64.639 63.200 0.093 0.000 1.126 102 S HN 1.253 nan 8.310 nan 0.000 0.464 103 F N 1.879 121.848 119.950 0.032 0.000 2.146 103 F HA 0.146 4.673 4.527 0.000 0.000 0.298 103 F C 2.427 178.232 175.800 0.008 0.000 1.096 103 F CA 1.905 59.922 58.000 0.027 0.000 1.275 103 F CB -0.901 38.052 39.000 -0.079 0.000 1.008 103 F HN 0.825 nan 8.300 nan 0.000 0.480 104 A N 0.022 122.789 122.820 -0.088 0.000 1.940 104 A HA -0.199 4.122 4.320 0.000 0.000 0.219 104 A C 2.016 179.456 177.584 -0.240 0.000 1.176 104 A CA 2.036 53.931 52.037 -0.237 0.000 0.631 104 A CB -0.977 17.974 19.000 -0.082 0.000 0.814 104 A HN 0.452 nan 8.150 nan 0.000 0.446 105 D N -1.191 119.155 120.400 -0.090 0.000 2.117 105 D HA -0.102 4.539 4.640 0.000 0.000 0.198 105 D C 1.635 177.869 176.300 -0.109 0.000 0.982 105 D CA 1.259 55.232 54.000 -0.044 0.000 0.828 105 D CB -0.433 40.416 40.800 0.082 0.000 0.967 105 D HN 0.497 nan 8.370 nan 0.000 0.464 106 F N 2.275 122.059 119.950 -0.276 0.000 2.102 106 F HA -0.169 4.358 4.527 0.001 0.000 0.298 106 F C 2.190 177.707 175.800 -0.471 0.000 1.105 106 F CA 1.574 59.249 58.000 -0.542 0.000 1.239 106 F CB -0.157 38.496 39.000 -0.577 0.000 0.991 106 F HN -0.219 nan 8.300 nan 0.000 0.474 107 K N 0.481 120.218 120.400 -1.104 0.000 2.063 107 K HA -0.161 4.160 4.320 0.000 0.000 0.208 107 K C 2.210 178.426 176.600 -0.639 0.000 1.048 107 K CA 1.378 56.888 56.287 -1.294 0.000 0.928 107 K CB -0.522 31.011 32.500 -1.611 0.000 0.713 107 K HN 0.354 nan 8.250 nan 0.000 0.442 108 A N 0.918 123.471 122.820 -0.445 0.000 1.898 108 A HA -0.189 4.132 4.320 0.000 0.000 0.216 108 A C 2.016 179.507 177.584 -0.156 0.000 1.181 108 A CA 1.520 53.420 52.037 -0.228 0.000 0.620 108 A CB -0.476 18.425 19.000 -0.165 0.000 0.819 108 A HN 0.497 nan 8.150 nan 0.000 0.442 109 Q N -2.070 117.618 119.800 -0.186 0.000 2.123 109 Q HA -0.065 4.275 4.340 0.000 0.000 0.199 109 Q C 1.853 177.800 176.000 -0.088 0.000 0.966 109 Q CA 1.366 57.108 55.803 -0.102 0.000 0.845 109 Q CB -0.222 28.487 28.738 -0.048 0.000 0.907 109 Q HN 0.732 nan 8.270 nan 0.000 0.439 110 F N 1.014 120.749 119.950 -0.359 0.000 2.084 110 F HA -0.214 4.313 4.527 0.000 0.000 0.296 110 F C 2.223 177.973 175.800 -0.084 0.000 1.111 110 F CA 1.638 59.503 58.000 -0.224 0.000 1.224 110 F CB -0.298 38.492 39.000 -0.351 0.000 0.991 110 F HN -0.049 nan 8.300 nan 0.000 0.471 111 T N -0.429 114.272 114.554 0.246 0.000 2.665 111 T HA -0.280 4.071 4.350 0.000 0.000 0.268 111 T C 1.455 176.140 174.700 -0.024 0.000 1.035 111 T CA 1.919 64.105 62.100 0.143 0.000 1.151 111 T CB -0.561 68.420 68.868 0.187 0.000 0.862 111 T HN 0.320 nan 8.240 nan 0.000 0.438 112 D N 0.848 121.223 120.400 -0.041 0.000 2.097 112 D HA -0.017 4.623 4.640 0.000 0.000 0.195 112 D C 2.245 178.498 176.300 -0.078 0.000 0.989 112 D CA 1.198 55.167 54.000 -0.052 0.000 0.827 112 D CB -0.330 40.447 40.800 -0.037 0.000 0.966 112 D HN 0.348 nan 8.370 nan 0.000 0.456 113 A N 0.277 123.029 122.820 -0.113 0.000 1.933 113 A HA 0.016 4.337 4.320 0.000 0.000 0.218 113 A C 2.289 179.759 177.584 -0.189 0.000 1.175 113 A CA 2.110 54.067 52.037 -0.134 0.000 0.628 113 A CB -0.896 18.010 19.000 -0.158 0.000 0.814 113 A HN 0.311 nan 8.150 nan 0.000 0.444 114 A N -0.178 122.472 122.820 -0.284 0.000 1.897 114 A HA -0.003 4.317 4.320 0.000 0.000 0.215 114 A C 2.101 179.572 177.584 -0.188 0.000 1.181 114 A CA 1.393 53.248 52.037 -0.303 0.000 0.620 114 A CB -0.529 18.232 19.000 -0.398 0.000 0.821 114 A HN 0.469 nan 8.150 nan 0.000 0.443 115 I N -0.666 119.819 120.570 -0.141 0.000 2.315 115 I HA -0.222 3.948 4.170 0.000 0.000 0.248 115 I C 2.231 178.316 176.117 -0.053 0.000 1.117 115 I CA 1.388 62.629 61.300 -0.099 0.000 1.404 115 I CB -0.148 37.807 38.000 -0.075 0.000 1.071 115 I HN 0.240 nan 8.210 nan 0.000 0.419 116 K N 0.307 120.682 120.400 -0.040 0.000 2.432 116 K HA -0.063 4.257 4.320 0.000 0.000 0.196 116 K C 0.676 177.294 176.600 0.029 0.000 1.038 116 K CA 0.012 56.301 56.287 0.004 0.000 0.986 116 K CB -0.193 32.305 32.500 -0.004 0.000 0.782 116 K HN 0.121 nan 8.250 nan 0.000 0.485 117 N N 1.536 120.226 118.700 -0.016 0.000 2.423 117 N HA -0.099 4.641 4.740 0.000 0.000 0.275 117 N C -1.096 174.431 175.510 0.028 0.000 1.283 117 N CA 0.131 53.180 53.050 -0.001 0.000 0.932 117 N CB -0.118 38.330 38.487 -0.065 0.000 1.185 117 N HN -0.069 nan 8.380 nan 0.000 0.483 118 F N 3.949 123.856 119.950 -0.072 0.000 2.456 118 F HA 0.436 4.963 4.527 0.000 0.000 0.358 118 F C 1.322 177.055 175.800 -0.112 0.000 1.095 118 F CA 1.178 59.131 58.000 -0.077 0.000 1.216 118 F CB 0.100 39.064 39.000 -0.059 0.000 1.125 118 F HN 0.725 nan 8.300 nan 0.000 0.549 119 G N 3.415 111.754 108.800 -0.768 0.000 2.542 119 G HA2 -0.179 3.781 3.960 0.000 0.000 0.235 119 G HA3 -0.179 3.781 3.960 0.000 0.000 0.235 119 G C -0.744 173.850 174.900 -0.510 0.000 1.286 119 G CA -0.427 44.279 45.100 -0.656 0.000 0.904 119 G HN 0.850 nan 8.290 nan 0.000 0.577 120 S N 0.601 115.923 115.700 -0.629 0.000 2.562 120 S HA 0.776 5.246 4.470 0.000 0.000 0.275 120 S C 0.784 174.978 174.600 -0.676 0.000 1.281 120 S CA 0.942 58.554 58.200 -0.980 0.000 1.045 120 S CB 1.115 63.212 63.200 -1.838 0.000 0.962 120 S HN 2.212 nan 8.310 nan 0.000 0.503 121 G N 1.004 109.487 108.800 -0.528 0.000 2.360 121 G HA2 0.452 4.412 3.960 0.000 0.000 0.276 121 G HA3 0.452 4.412 3.960 0.000 0.000 0.276 121 G C -2.599 172.142 174.900 -0.265 0.000 1.256 121 G CA -0.846 44.194 45.100 -0.101 0.000 0.890 121 G HN 0.576 nan 8.290 nan 0.000 0.486 122 W N -0.752 120.540 121.300 -0.013 0.000 3.217 122 W HA 0.670 5.331 4.660 0.001 0.000 0.323 122 W C -0.493 175.825 176.519 -0.336 0.000 1.216 122 W CA -0.530 56.660 57.345 -0.260 0.000 1.194 122 W CB 2.328 31.590 29.460 -0.331 0.000 1.397 122 W HN 0.514 nan 8.180 nan 0.000 0.537 123 T N 1.477 115.826 114.554 -0.343 0.000 2.841 123 T HA 0.548 4.898 4.350 0.000 0.000 0.283 123 T C -1.543 172.958 174.700 -0.331 0.000 1.000 123 T CA -0.474 61.429 62.100 -0.328 0.000 0.977 123 T CB 0.907 69.428 68.868 -0.578 0.000 0.979 123 T HN 0.267 nan 8.240 nan 0.000 0.446 124 W N 2.232 123.596 121.300 0.107 0.000 2.844 124 W HA 0.685 5.345 4.660 0.000 0.000 0.340 124 W C -0.932 175.902 176.519 0.524 0.000 1.093 124 W CA -0.986 56.577 57.345 0.362 0.000 1.212 124 W CB 1.136 30.743 29.460 0.245 0.000 1.422 124 W HN 0.400 nan 8.180 nan 0.000 0.515 125 L N 4.804 126.571 121.223 0.907 0.000 2.275 125 L HA 0.791 5.131 4.340 0.000 0.000 0.288 125 L C -0.411 176.795 176.870 0.559 0.000 1.046 125 L CA -0.807 54.480 54.840 0.746 0.000 0.805 125 L CB 0.504 42.964 42.059 0.669 0.000 1.193 125 L HN 0.328 nan 8.230 nan 0.000 0.426 126 V N 2.042 122.211 119.914 0.425 0.000 3.074 126 V HA 0.647 4.767 4.120 0.000 0.000 0.314 126 V C -0.661 175.562 176.094 0.216 0.000 1.117 126 V CA -1.066 61.398 62.300 0.274 0.000 1.014 126 V CB 1.700 33.619 31.823 0.160 0.000 1.057 126 V HN 0.835 nan 8.190 nan 0.000 0.438 127 K N 2.608 123.094 120.400 0.143 0.000 2.293 127 K HA 0.421 4.742 4.320 0.000 0.000 0.267 127 K C -0.370 176.266 176.600 0.061 0.000 1.010 127 K CA -0.563 55.784 56.287 0.100 0.000 0.875 127 K CB 0.780 33.330 32.500 0.083 0.000 1.106 127 K HN 0.878 nan 8.250 nan 0.000 0.450 128 N N 0.824 119.554 118.700 0.050 0.000 2.347 128 N HA -0.040 4.700 4.740 0.000 0.000 0.253 128 N C 1.125 176.642 175.510 0.013 0.000 1.274 128 N CA 0.168 53.234 53.050 0.027 0.000 0.941 128 N CB 1.034 39.536 38.487 0.025 0.000 1.200 128 N HN 0.697 nan 8.380 nan 0.000 0.514 129 S N -0.324 115.377 115.700 0.002 0.000 2.400 129 S HA -0.189 4.282 4.470 0.000 0.000 0.232 129 S C 0.823 175.423 174.600 -0.000 0.000 1.025 129 S CA 1.288 59.487 58.200 -0.002 0.000 0.993 129 S CB -0.291 62.905 63.200 -0.007 0.000 0.808 129 S HN 0.729 nan 8.310 nan 0.000 0.478 130 D N 0.517 120.917 120.400 -0.000 0.000 2.325 130 D HA 0.263 4.903 4.640 0.000 0.000 0.234 130 D C 1.378 177.676 176.300 -0.003 0.000 1.122 130 D CA 0.514 54.512 54.000 -0.003 0.000 0.850 130 D CB -0.555 40.242 40.800 -0.006 0.000 0.921 130 D HN 0.544 nan 8.370 nan 0.000 0.513 131 G N 0.255 109.057 108.800 0.003 0.000 2.304 131 G HA2 -0.300 3.660 3.960 0.000 0.000 0.252 131 G HA3 -0.300 3.660 3.960 0.000 0.000 0.252 131 G C 0.426 175.325 174.900 -0.001 0.000 1.014 131 G CA 0.166 45.268 45.100 0.003 0.000 0.619 131 G HN 0.368 nan 8.290 nan 0.000 0.525 132 K N 0.678 121.070 120.400 -0.013 0.000 2.258 132 K HA 0.508 4.828 4.320 0.000 0.000 0.264 132 K C 0.940 177.531 176.600 -0.014 0.000 1.007 132 K CA -0.188 56.077 56.287 -0.037 0.000 0.941 132 K CB 0.669 33.135 32.500 -0.056 0.000 0.966 132 K HN 0.392 nan 8.250 nan 0.000 0.480 133 L N 1.141 122.338 121.223 -0.043 0.000 2.343 133 L HA 0.590 4.931 4.340 0.000 0.000 0.275 133 L C 0.215 177.148 176.870 0.106 0.000 1.056 133 L CA -0.779 54.106 54.840 0.075 0.000 0.804 133 L CB 1.507 43.671 42.059 0.175 0.000 1.203 133 L HN 0.643 nan 8.230 nan 0.000 0.440 134 A N 3.029 126.049 122.820 0.333 0.000 2.587 134 A HA 0.773 5.093 4.320 0.000 0.000 0.293 134 A C -1.091 176.815 177.584 0.537 0.000 1.087 134 A CA -0.545 51.742 52.037 0.417 0.000 0.692 134 A CB 1.447 20.582 19.000 0.225 0.000 1.291 134 A HN 0.599 nan 8.150 nan 0.000 0.407 135 I N 1.332 122.215 120.570 0.521 0.000 2.359 135 I HA 0.537 4.708 4.170 0.000 0.000 0.294 135 I C -0.445 175.845 176.117 0.290 0.000 0.987 135 I CA -0.750 60.809 61.300 0.432 0.000 1.225 135 I CB 1.750 39.960 38.000 0.349 0.000 1.366 135 I HN 0.556 nan 8.210 nan 0.000 0.466 136 V N 1.710 121.798 119.914 0.291 0.000 2.841 136 V HA 0.635 4.755 4.120 0.000 0.000 0.310 136 V C -0.406 175.863 176.094 0.291 0.000 1.090 136 V CA -0.475 61.964 62.300 0.232 0.000 0.930 136 V CB 1.709 33.642 31.823 0.182 0.000 1.014 136 V HN 0.634 nan 8.190 nan 0.000 0.425 137 S N 2.315 118.142 115.700 0.211 0.000 2.501 137 S HA 0.854 5.324 4.470 0.000 0.000 0.301 137 S C 0.140 174.903 174.600 0.272 0.000 1.096 137 S CA -0.299 58.035 58.200 0.224 0.000 1.063 137 S CB 1.772 65.021 63.200 0.081 0.000 1.042 137 S HN 1.242 nan 8.310 nan 0.000 0.494 138 T N -0.805 113.983 114.554 0.390 0.000 2.942 138 T HA 0.709 5.059 4.350 0.000 0.000 0.289 138 T C -0.200 174.680 174.700 0.300 0.000 1.044 138 T CA -0.833 61.476 62.100 0.348 0.000 1.023 138 T CB 1.666 70.811 68.868 0.461 0.000 1.123 138 T HN 0.376 nan 8.240 nan 0.000 0.512 139 S N 0.459 116.301 115.700 0.237 0.000 2.525 139 S HA 0.463 4.933 4.470 0.000 0.000 0.290 139 S C 0.786 175.538 174.600 0.253 0.000 1.152 139 S CA -0.174 58.129 58.200 0.170 0.000 1.072 139 S CB -0.435 62.825 63.200 0.099 0.000 1.027 139 S HN 1.043 nan 8.310 nan 0.000 0.500 140 N N 1.831 120.640 118.700 0.183 0.000 2.057 140 N HA -0.353 4.387 4.740 0.000 0.000 0.158 140 N C 0.854 176.806 175.510 0.736 0.000 0.489 140 N CA 1.647 54.891 53.050 0.323 0.000 1.377 140 N CB -1.426 37.196 38.487 0.225 0.000 1.348 140 N HN 0.763 nan 8.380 nan 0.000 0.413 141 A N 1.101 124.261 122.820 0.566 0.000 2.348 141 A HA 0.444 4.764 4.320 0.000 0.000 0.224 141 A C 0.950 178.735 177.584 0.336 0.000 1.227 141 A CA 0.652 52.954 52.037 0.442 0.000 0.885 141 A CB -0.235 18.891 19.000 0.210 0.000 0.933 141 A HN 0.647 nan 8.150 nan 0.000 0.506 142 G N -0.352 108.700 108.800 0.420 0.000 2.391 142 G HA2 0.374 4.334 3.960 0.000 0.000 0.234 142 G HA3 0.374 4.334 3.960 0.000 0.000 0.234 142 G C -0.046 174.971 174.900 0.195 0.000 1.284 142 G CA 1.031 46.332 45.100 0.335 0.000 0.873 142 G HN 0.359 nan 8.290 nan 0.000 0.549 143 T N 2.063 116.613 114.554 -0.007 0.000 2.916 143 T HA 0.547 4.897 4.350 0.000 0.000 0.305 143 T C -1.902 172.466 174.700 -0.553 0.000 1.119 143 T CA -1.341 60.521 62.100 -0.397 0.000 1.008 143 T CB 2.090 70.718 68.868 -0.401 0.000 1.129 143 T HN 0.158 nan 8.240 nan 0.000 0.480 144 P HA 0.063 nan 4.420 nan 0.000 0.223 144 P C 1.543 178.555 177.300 -0.480 0.000 1.144 144 P CA 0.624 63.353 63.100 -0.619 0.000 0.783 144 P CB 0.042 31.326 31.700 -0.692 0.000 0.771 145 L N -0.886 119.989 121.223 -0.579 0.000 2.353 145 L HA -0.108 4.232 4.340 0.000 0.000 0.220 145 L C 1.852 178.542 176.870 -0.301 0.000 1.133 145 L CA 1.859 56.398 54.840 -0.503 0.000 0.798 145 L CB -1.215 40.403 42.059 -0.735 0.000 0.922 145 L HN 0.184 nan 8.230 nan 0.000 0.445 146 T N -4.762 109.660 114.554 -0.220 0.000 3.169 146 T HA 0.044 4.394 4.350 0.000 0.000 0.250 146 T C 0.776 175.402 174.700 -0.124 0.000 1.111 146 T CA 0.271 62.297 62.100 -0.123 0.000 1.010 146 T CB -0.362 68.471 68.868 -0.059 0.000 0.984 146 T HN 0.371 nan 8.240 nan 0.000 0.537 147 T N -0.917 113.546 114.554 -0.152 0.000 2.762 147 T HA 0.425 4.775 4.350 0.000 0.000 0.272 147 T C 0.040 174.675 174.700 -0.109 0.000 0.982 147 T CA -0.187 61.843 62.100 -0.116 0.000 1.013 147 T CB 1.605 70.404 68.868 -0.114 0.000 1.309 147 T HN 0.059 nan 8.240 nan 0.000 0.572 148 D N -0.273 120.080 120.400 -0.079 0.000 2.328 148 D HA 0.306 4.946 4.640 0.000 0.000 0.221 148 D C 0.614 176.879 176.300 -0.059 0.000 1.072 148 D CA -0.361 53.601 54.000 -0.062 0.000 0.850 148 D CB -0.495 40.280 40.800 -0.041 0.000 0.922 148 D HN 0.748 nan 8.370 nan 0.000 0.516 149 A N 0.010 122.784 122.820 -0.077 0.000 2.303 149 A HA 0.567 4.887 4.320 0.000 0.000 0.317 149 A C 0.105 177.646 177.584 -0.072 0.000 1.149 149 A CA -0.562 51.443 52.037 -0.053 0.000 0.822 149 A CB 0.762 19.737 19.000 -0.042 0.000 1.131 149 A HN 0.071 nan 8.150 nan 0.000 0.493 150 T N 4.312 118.855 114.554 -0.020 0.000 2.749 150 T HA 0.444 4.794 4.350 0.000 0.000 0.295 150 T C -2.579 172.144 174.700 0.039 0.000 0.936 150 T CA -0.681 61.417 62.100 -0.002 0.000 1.060 150 T CB 0.688 69.579 68.868 0.038 0.000 0.904 150 T HN 0.399 nan 8.240 nan 0.000 0.500 151 P HA 0.207 nan 4.420 nan 0.000 0.267 151 P C 0.203 177.753 177.300 0.417 0.000 1.205 151 P CA -0.052 63.114 63.100 0.109 0.000 0.765 151 P CB 0.606 32.161 31.700 -0.242 0.000 0.828 152 L N 2.201 123.750 121.223 0.544 0.000 2.577 152 L HA 0.364 4.705 4.340 0.000 0.000 0.225 152 L C 0.455 177.676 176.870 0.586 0.000 1.053 152 L CA 0.263 55.397 54.840 0.490 0.000 0.866 152 L CB 0.123 42.377 42.059 0.324 0.000 1.132 152 L HN 0.276 nan 8.230 nan 0.000 0.486 153 L N -1.078 120.594 121.223 0.749 0.000 2.545 153 L HA 0.608 4.949 4.340 0.000 0.000 0.258 153 L C -1.020 176.305 176.870 0.757 0.000 0.942 153 L CA 0.137 55.347 54.840 0.616 0.000 0.855 153 L CB 2.409 44.690 42.059 0.370 0.000 1.374 153 L HN -0.188 nan 8.230 nan 0.000 0.411 154 T N 2.343 117.253 114.554 0.593 0.000 2.896 154 T HA 0.744 5.094 4.350 0.000 0.000 0.297 154 T C -2.000 172.837 174.700 0.227 0.000 1.108 154 T CA -0.332 61.918 62.100 0.251 0.000 1.004 154 T CB 1.730 70.445 68.868 -0.255 0.000 1.159 154 T HN 0.696 nan 8.240 nan 0.000 0.499 155 V N 2.931 122.800 119.914 -0.075 0.000 2.588 155 V HA 0.518 4.639 4.120 0.000 0.000 0.304 155 V C -1.018 174.869 176.094 -0.345 0.000 1.042 155 V CA -0.794 61.328 62.300 -0.297 0.000 0.877 155 V CB 1.847 33.116 31.823 -0.924 0.000 0.996 155 V HN 0.979 nan 8.190 nan 0.000 0.425 156 D N 4.317 124.351 120.400 -0.609 0.000 2.339 156 D HA 0.189 4.829 4.640 0.000 0.000 0.256 156 D C 0.671 176.654 176.300 -0.528 0.000 1.214 156 D CA 0.296 53.618 54.000 -1.130 0.000 0.877 156 D CB 1.683 41.515 40.800 -1.613 0.000 1.111 156 D HN 0.535 nan 8.370 nan 0.000 0.478 157 V N 1.470 121.101 119.914 -0.471 0.000 3.214 157 V HA 0.363 4.483 4.120 0.000 0.000 0.330 157 V C 0.269 176.259 176.094 -0.173 0.000 1.403 157 V CA -1.008 61.196 62.300 -0.161 0.000 1.143 157 V CB -1.161 30.572 31.823 -0.150 0.000 1.098 157 V HN 0.279 nan 8.190 nan 0.000 0.463 158 W N 1.765 122.663 121.300 -0.670 0.000 2.231 158 W HA 0.255 4.916 4.660 0.000 0.000 0.341 158 W C 1.580 177.627 176.519 -0.787 0.000 1.298 158 W CA 0.285 57.194 57.345 -0.727 0.000 1.266 158 W CB 0.252 29.071 29.460 -1.067 0.000 1.172 158 W HN 0.279 nan 8.180 nan 0.000 0.568 159 E N 0.682 120.566 120.200 -0.527 0.000 2.204 159 E HA -0.275 4.075 4.350 0.000 0.000 0.195 159 E C 1.984 178.133 176.600 -0.752 0.000 0.990 159 E CA 1.532 57.440 56.400 -0.822 0.000 0.821 159 E CB -0.263 29.109 29.700 -0.546 0.000 0.750 159 E HN 0.642 nan 8.360 nan 0.000 0.477 160 H N -0.647 118.156 119.070 -0.447 0.000 2.518 160 H HA 0.088 4.645 4.556 0.000 0.000 0.289 160 H C 1.808 176.798 175.328 -0.564 0.000 1.051 160 H CA 0.813 56.583 56.048 -0.464 0.000 1.280 160 H CB -0.036 29.348 29.762 -0.629 0.000 1.380 160 H HN 0.120 nan 8.280 nan 0.000 0.566 161 A N 1.155 123.608 122.820 -0.612 0.000 2.066 161 A HA -0.095 4.225 4.320 0.000 0.000 0.218 161 A C 1.528 178.979 177.584 -0.221 0.000 1.157 161 A CA 1.093 52.902 52.037 -0.380 0.000 0.670 161 A CB -0.585 18.218 19.000 -0.328 0.000 0.804 161 A HN 0.751 nan 8.150 nan 0.000 0.453 162 Y N -7.296 112.789 120.300 -0.358 0.000 2.590 162 Y HA 0.405 4.955 4.550 0.000 0.000 0.263 162 Y C 1.443 177.331 175.900 -0.021 0.000 1.069 162 Y CA -0.713 57.231 58.100 -0.259 0.000 1.242 162 Y CB -0.271 37.756 38.460 -0.722 0.000 1.357 162 Y HN 0.024 nan 8.280 nan 0.000 0.556 163 Y N 1.482 121.573 120.300 -0.347 0.000 2.293 163 Y HA -0.073 4.477 4.550 0.000 0.000 0.291 163 Y C 2.042 177.891 175.900 -0.085 0.000 1.137 163 Y CA 1.759 59.735 58.100 -0.206 0.000 1.202 163 Y CB -0.080 38.204 38.460 -0.294 0.000 0.990 163 Y HN 0.199 nan 8.280 nan 0.000 0.537 164 I N -0.385 120.191 120.570 0.010 0.000 2.226 164 I HA -0.306 3.864 4.170 0.000 0.000 0.245 164 I C 1.579 177.631 176.117 -0.109 0.000 1.100 164 I CA 1.628 62.909 61.300 -0.032 0.000 1.374 164 I CB -0.244 37.757 38.000 0.002 0.000 1.057 164 I HN 0.170 nan 8.210 nan 0.000 0.413 165 D N -0.576 119.741 120.400 -0.139 0.000 2.240 165 D HA -0.068 4.572 4.640 0.000 0.000 0.206 165 D C 1.342 177.225 176.300 -0.695 0.000 0.963 165 D CA 1.357 55.111 54.000 -0.411 0.000 0.863 165 D CB 0.132 40.633 40.800 -0.498 0.000 0.973 165 D HN 0.385 nan 8.370 nan 0.000 0.501 166 Y N -0.006 120.264 120.300 -0.050 0.000 2.527 166 Y HA 0.229 4.779 4.550 0.000 0.000 0.247 166 Y C 1.147 176.944 175.900 -0.171 0.000 1.138 166 Y CA -0.556 57.512 58.100 -0.054 0.000 1.228 166 Y CB 0.577 39.062 38.460 0.041 0.000 1.252 166 Y HN -0.306 nan 8.280 nan 0.000 0.531 167 R N 0.689 120.987 120.500 -0.336 0.000 3.772 167 R HA -0.371 3.969 4.340 0.000 0.000 0.480 167 R C 1.126 177.011 176.300 -0.691 0.000 0.241 167 R CA 2.024 57.570 56.100 -0.922 0.000 1.508 167 R CB -1.628 28.374 30.300 -0.497 0.000 0.956 167 R HN 0.663 nan 8.270 nan 0.000 0.583 168 N N 0.853 119.375 118.700 -0.297 0.000 2.467 168 N HA 0.175 4.915 4.740 0.000 0.000 0.184 168 N C 0.423 175.990 175.510 0.095 0.000 1.106 168 N CA 0.779 53.873 53.050 0.073 0.000 0.892 168 N CB 0.247 38.795 38.487 0.102 0.000 0.969 168 N HN 0.573 nan 8.380 nan 0.000 0.454 169 A N 1.137 123.989 122.820 0.053 0.000 3.056 169 A HA 0.183 4.503 4.320 0.000 0.000 0.274 169 A C 1.407 178.932 177.584 -0.098 0.000 1.661 169 A CA -0.616 51.435 52.037 0.022 0.000 1.363 169 A CB -0.486 18.561 19.000 0.078 0.000 1.139 169 A HN 0.376 nan 8.150 nan 0.000 0.598 170 R N 1.407 121.754 120.500 -0.255 0.000 2.120 170 R HA -0.101 4.239 4.340 0.000 0.000 0.234 170 R C -1.081 175.047 176.300 -0.285 0.000 1.123 170 R CA 1.686 57.446 56.100 -0.566 0.000 0.975 170 R CB -0.670 29.314 30.300 -0.527 0.000 0.866 170 R HN 0.445 nan 8.270 nan 0.000 0.446 171 P HA -0.088 nan 4.420 nan 0.000 0.218 171 P C 0.947 178.202 177.300 -0.075 0.000 1.148 171 P CA 1.751 64.800 63.100 -0.085 0.000 0.822 171 P CB -0.227 31.453 31.700 -0.033 0.000 0.784 172 G N -1.317 107.432 108.800 -0.084 0.000 2.394 172 G HA2 -0.284 3.676 3.960 0.000 0.000 0.215 172 G HA3 -0.284 3.676 3.960 0.000 0.000 0.215 172 G C 1.549 176.234 174.900 -0.359 0.000 1.165 172 G CA 0.415 45.486 45.100 -0.048 0.000 0.784 172 G HN 0.206 nan 8.290 nan 0.000 0.535 173 Y N 0.995 120.745 120.300 -0.917 0.000 2.128 173 Y HA -0.070 4.480 4.550 0.000 0.000 0.284 173 Y C 2.421 178.101 175.900 -0.366 0.000 1.154 173 Y CA 0.993 58.485 58.100 -1.015 0.000 1.149 173 Y CB -0.274 37.714 38.460 -0.786 0.000 0.976 173 Y HN 0.051 nan 8.280 nan 0.000 0.505 174 L N 0.821 121.788 121.223 -0.428 0.000 2.141 174 L HA -0.178 4.162 4.340 0.000 0.000 0.209 174 L C 2.462 179.284 176.870 -0.080 0.000 1.094 174 L CA 2.029 56.646 54.840 -0.373 0.000 0.763 174 L CB -1.290 40.647 42.059 -0.203 0.000 0.908 174 L HN 0.444 nan 8.230 nan 0.000 0.437 175 E N -0.872 119.356 120.200 0.045 0.000 2.077 175 E HA -0.230 4.120 4.350 0.000 0.000 0.193 175 E C 2.004 178.660 176.600 0.093 0.000 0.989 175 E CA 0.974 57.476 56.400 0.170 0.000 0.800 175 E CB 0.068 29.842 29.700 0.123 0.000 0.746 175 E HN 0.567 nan 8.360 nan 0.000 0.452 176 H N -1.110 117.963 119.070 0.004 0.000 2.502 176 H HA -0.086 4.470 4.556 0.000 0.000 0.283 176 H C 1.927 177.194 175.328 -0.103 0.000 1.015 176 H CA 0.914 56.995 56.048 0.054 0.000 1.298 176 H CB -0.040 29.878 29.762 0.260 0.000 1.411 176 H HN 0.258 nan 8.280 nan 0.000 0.556 177 F N 0.656 120.432 119.950 -0.290 0.000 2.126 177 F HA -0.248 4.279 4.527 0.000 0.000 0.299 177 F C 1.757 177.287 175.800 -0.449 0.000 1.096 177 F CA 1.398 59.108 58.000 -0.483 0.000 1.255 177 F CB -0.647 37.867 39.000 -0.811 0.000 0.997 177 F HN 0.041 nan 8.300 nan 0.000 0.479 178 W N 0.141 121.280 121.300 -0.268 0.000 2.392 178 W HA -0.058 4.602 4.660 0.000 0.000 0.279 178 W C 2.437 178.779 176.519 -0.296 0.000 1.225 178 W CA 0.927 58.109 57.345 -0.271 0.000 1.233 178 W CB -0.595 28.843 29.460 -0.035 0.000 1.122 178 W HN 0.108 nan 8.180 nan 0.000 0.561 179 A N -0.463 122.241 122.820 -0.194 0.000 2.167 179 A HA 0.042 4.363 4.320 0.000 0.000 0.214 179 A C 1.690 179.044 177.584 -0.383 0.000 1.151 179 A CA 0.765 52.606 52.037 -0.326 0.000 0.735 179 A CB -0.463 18.125 19.000 -0.686 0.000 0.802 179 A HN 0.352 nan 8.150 nan 0.000 0.467 180 L N -0.568 120.383 121.223 -0.453 0.000 2.664 180 L HA 0.144 4.484 4.340 0.000 0.000 0.233 180 L C 0.019 176.570 176.870 -0.531 0.000 1.113 180 L CA -0.225 54.355 54.840 -0.433 0.000 0.896 180 L CB 0.370 42.200 42.059 -0.381 0.000 1.163 180 L HN 0.003 nan 8.230 nan 0.000 0.497 181 V N 1.686 121.180 119.914 -0.701 0.000 2.493 181 V HA -0.136 3.984 4.120 0.000 0.000 0.292 181 V C 0.530 176.165 176.094 -0.765 0.000 1.016 181 V CA 0.375 62.136 62.300 -0.899 0.000 1.097 181 V CB 0.410 31.505 31.823 -1.214 0.000 0.947 181 V HN 0.368 nan 8.190 nan 0.000 0.479 182 N N 4.008 122.374 118.700 -0.557 0.000 2.521 182 N HA 0.138 4.878 4.740 0.000 0.000 0.236 182 N C 0.482 175.867 175.510 -0.208 0.000 1.067 182 N CA -0.527 52.348 53.050 -0.292 0.000 0.939 182 N CB 0.326 38.719 38.487 -0.157 0.000 1.201 182 N HN 0.744 nan 8.380 nan 0.000 0.511 183 W N 1.846 123.147 121.300 0.002 0.000 2.595 183 W HA 0.002 4.663 4.660 0.000 0.000 0.257 183 W C 1.740 178.273 176.519 0.023 0.000 1.267 183 W CA -0.129 57.221 57.345 0.009 0.000 1.300 183 W CB 0.285 29.727 29.460 -0.029 0.000 1.120 183 W HN 0.604 nan 8.180 nan 0.000 0.618 184 E N -0.198 120.124 120.200 0.203 0.000 2.106 184 E HA -0.220 4.130 4.350 0.000 0.000 0.192 184 E C 1.827 178.526 176.600 0.164 0.000 0.984 184 E CA 1.157 57.649 56.400 0.153 0.000 0.806 184 E CB -0.475 29.296 29.700 0.118 0.000 0.750 184 E HN 0.273 nan 8.360 nan 0.000 0.458 185 F N 1.286 121.234 119.950 -0.005 0.000 2.146 185 F HA -0.173 4.354 4.527 0.000 0.000 0.298 185 F C 2.088 177.890 175.800 0.004 0.000 1.096 185 F CA 0.876 58.852 58.000 -0.039 0.000 1.275 185 F CB -0.254 38.664 39.000 -0.136 0.000 1.008 185 F HN -0.221 nan 8.300 nan 0.000 0.480 186 V N 0.572 120.495 119.914 0.015 0.000 2.332 186 V HA -0.323 3.798 4.120 0.000 0.000 0.248 186 V C 2.757 178.872 176.094 0.035 0.000 1.055 186 V CA 1.789 64.107 62.300 0.030 0.000 1.038 186 V CB -1.690 30.294 31.823 0.269 0.000 0.651 186 V HN 0.463 nan 8.190 nan 0.000 0.450 187 A N -0.174 122.694 122.820 0.082 0.000 1.902 187 A HA -0.270 4.050 4.320 0.000 0.000 0.217 187 A C 2.375 179.963 177.584 0.007 0.000 1.181 187 A CA 2.187 54.257 52.037 0.055 0.000 0.623 187 A CB -0.496 18.546 19.000 0.069 0.000 0.818 187 A HN 0.534 nan 8.150 nan 0.000 0.443 188 K N -0.088 120.295 120.400 -0.030 0.000 2.057 188 K HA -0.181 4.140 4.320 0.000 0.000 0.207 188 K C 1.640 178.192 176.600 -0.079 0.000 1.049 188 K CA 1.796 58.056 56.287 -0.044 0.000 0.931 188 K CB -0.317 32.161 32.500 -0.037 0.000 0.714 188 K HN 0.642 nan 8.250 nan 0.000 0.440 189 N N 0.849 119.444 118.700 -0.176 0.000 2.270 189 N HA -0.095 4.645 4.740 0.000 0.000 0.181 189 N C 1.823 177.341 175.510 0.014 0.000 1.016 189 N CA 0.524 53.523 53.050 -0.085 0.000 0.870 189 N CB 0.015 38.446 38.487 -0.092 0.000 0.979 189 N HN 0.116 nan 8.380 nan 0.000 0.431 190 L N 0.389 121.626 121.223 0.022 0.000 2.083 190 L HA -0.006 4.334 4.340 0.000 0.000 0.209 190 L C 0.348 177.239 176.870 0.035 0.000 1.083 190 L CA 0.634 55.502 54.840 0.046 0.000 0.752 190 L CB -0.119 41.969 42.059 0.049 0.000 0.899 190 L HN 0.127 nan 8.230 nan 0.000 0.433 191 A N -0.403 122.432 122.820 0.025 0.000 2.923 191 A HA 0.672 4.992 4.320 0.000 0.000 0.343 191 A C -0.178 177.422 177.584 0.027 0.000 1.199 191 A CA 0.034 52.086 52.037 0.024 0.000 0.878 191 A CB 0.103 19.115 19.000 0.021 0.000 1.104 191 A HN 0.303 nan 8.150 nan 0.000 0.483 192 A N 0.000 122.840 122.820 0.033 0.000 2.254 192 A HA 0.000 4.320 4.320 0.000 0.000 0.244 192 A CA 0.000 52.061 52.037 0.040 0.000 0.836 192 A CB 0.000 19.032 19.000 0.053 0.000 0.831 192 A HN 0.000 nan 8.150 nan 0.000 0.486