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 1c08_1_C DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.584 176.600 -0.026 0.000 0.988 1 K CA 0.000 56.239 56.287 -0.081 0.000 0.838 1 K CB 0.000 32.369 32.500 -0.219 0.000 1.064 2 V N 4.323 124.208 119.914 -0.047 0.000 2.293 2 V HA 0.410 4.530 4.120 0.000 0.000 0.275 2 V C -0.420 175.686 176.094 0.019 0.000 1.021 2 V CA -0.603 61.733 62.300 0.060 0.000 0.815 2 V CB 0.209 32.082 31.823 0.083 0.000 1.025 2 V HN 0.560 nan 8.190 nan 0.000 0.448 3 F N 2.573 122.537 119.950 0.024 0.000 2.450 3 F HA 0.528 5.055 4.527 0.000 0.000 0.339 3 F C 1.394 177.099 175.800 -0.159 0.000 1.146 3 F CA 0.736 58.681 58.000 -0.091 0.000 1.267 3 F CB 0.773 39.658 39.000 -0.193 0.000 1.178 3 F HN 0.539 nan 8.300 nan 0.000 0.585 4 G N 1.791 110.606 108.800 0.025 0.000 2.562 4 G HA2 0.208 4.168 3.960 0.000 0.000 0.275 4 G HA3 0.208 4.168 3.960 0.000 0.000 0.275 4 G C 0.755 175.474 174.900 -0.301 0.000 1.196 4 G CA -0.598 44.465 45.100 -0.061 0.000 0.908 4 G HN 0.767 nan 8.290 nan 0.000 0.524 5 R N -0.466 119.860 120.500 -0.291 0.000 2.070 5 R HA -0.110 4.230 4.340 0.000 0.000 0.233 5 R C 2.425 178.634 176.300 -0.151 0.000 1.137 5 R CA 2.084 57.993 56.100 -0.318 0.000 0.945 5 R CB -0.705 29.656 30.300 0.102 0.000 0.845 5 R HN 0.541 nan 8.270 nan 0.000 0.430 6 c N 0.732 119.304 118.600 -0.047 0.000 2.432 6 c HA -0.048 4.522 4.570 0.000 0.000 0.277 6 c C 2.565 176.645 174.090 -0.017 0.000 1.249 6 c CA 0.826 57.148 56.329 -0.012 0.000 1.725 6 c CB -0.875 41.640 42.510 0.008 0.000 2.028 6 c HN 0.646 nan 8.230 nan 0.000 0.477 7 E N 0.453 120.653 120.200 0.001 0.000 2.070 7 E HA -0.269 4.081 4.350 0.000 0.000 0.197 7 E C 2.029 178.669 176.600 0.066 0.000 1.004 7 E CA 1.342 57.790 56.400 0.080 0.000 0.805 7 E CB -0.224 29.569 29.700 0.156 0.000 0.744 7 E HN 0.493 nan 8.360 nan 0.000 0.451 8 L N 0.708 121.880 121.223 -0.085 0.000 2.083 8 L HA -0.093 4.247 4.340 0.000 0.000 0.209 8 L C 2.214 178.935 176.870 -0.249 0.000 1.083 8 L CA 2.130 56.724 54.840 -0.409 0.000 0.752 8 L CB -0.703 40.965 42.059 -0.651 0.000 0.899 8 L HN 0.158 nan 8.230 nan 0.000 0.433 9 A N -0.622 122.120 122.820 -0.130 0.000 1.902 9 A HA -0.079 4.241 4.320 0.000 0.000 0.217 9 A C 2.423 179.992 177.584 -0.026 0.000 1.181 9 A CA 1.740 53.751 52.037 -0.043 0.000 0.623 9 A CB -1.059 17.953 19.000 0.021 0.000 0.818 9 A HN 0.549 nan 8.150 nan 0.000 0.443 10 A N -0.329 122.481 122.820 -0.015 0.000 1.929 10 A HA 0.275 4.595 4.320 0.000 0.000 0.216 10 A C 2.471 180.060 177.584 0.008 0.000 1.176 10 A CA 1.737 53.778 52.037 0.006 0.000 0.628 10 A CB -0.897 18.115 19.000 0.020 0.000 0.816 10 A HN 0.960 nan 8.150 nan 0.000 0.444 11 A N -0.201 122.620 122.820 0.002 0.000 1.877 11 A HA -0.146 4.174 4.320 0.000 0.000 0.216 11 A C 2.240 179.853 177.584 0.049 0.000 1.186 11 A CA 1.834 53.901 52.037 0.049 0.000 0.620 11 A CB -0.590 18.399 19.000 -0.019 0.000 0.822 11 A HN 0.509 nan 8.150 nan 0.000 0.443 12 M N -0.928 118.614 119.600 -0.097 0.000 2.213 12 M HA -0.166 4.314 4.480 0.000 0.000 0.263 12 M C 2.215 178.473 176.300 -0.070 0.000 1.062 12 M CA 1.935 57.159 55.300 -0.127 0.000 1.105 12 M CB -0.285 32.215 32.600 -0.166 0.000 1.385 12 M HN 0.503 nan 8.290 nan 0.000 0.417 13 K N 0.578 120.961 120.400 -0.030 0.000 2.057 13 K HA -0.161 4.159 4.320 0.000 0.000 0.206 13 K C 2.175 178.757 176.600 -0.030 0.000 1.050 13 K CA 1.184 57.462 56.287 -0.016 0.000 0.935 13 K CB -0.068 32.434 32.500 0.004 0.000 0.715 13 K HN 0.164 nan 8.250 nan 0.000 0.439 14 R N -0.325 120.159 120.500 -0.027 0.000 2.115 14 R HA -0.115 4.225 4.340 0.000 0.000 0.230 14 R C 1.216 177.397 176.300 -0.199 0.000 1.111 14 R CA 1.314 57.359 56.100 -0.093 0.000 0.976 14 R CB -0.117 30.141 30.300 -0.070 0.000 0.870 14 R HN 0.428 nan 8.270 nan 0.000 0.445 15 H N -0.976 118.022 119.070 -0.121 0.000 2.536 15 H HA 0.097 4.653 4.556 0.000 0.000 0.276 15 H C 0.552 175.763 175.328 -0.194 0.000 1.019 15 H CA 0.754 56.708 56.048 -0.158 0.000 1.159 15 H CB 0.626 30.267 29.762 -0.201 0.000 1.373 15 H HN 0.572 nan 8.280 nan 0.000 0.584 16 G N 1.276 110.019 108.800 -0.094 0.000 2.171 16 G HA2 -0.240 3.721 3.960 0.000 0.000 0.238 16 G HA3 -0.240 3.721 3.960 0.000 0.000 0.238 16 G C 0.776 175.603 174.900 -0.122 0.000 1.039 16 G CA 0.143 45.193 45.100 -0.084 0.000 0.759 16 G HN 0.416 nan 8.290 nan 0.000 0.501 17 L N -0.239 120.865 121.223 -0.199 0.000 2.607 17 L HA 0.249 4.589 4.340 0.000 0.000 0.228 17 L C 0.985 177.854 176.870 -0.001 0.000 1.123 17 L CA -0.193 54.451 54.840 -0.326 0.000 0.890 17 L CB 0.277 41.835 42.059 -0.835 0.000 1.103 17 L HN 0.188 nan 8.230 nan 0.000 0.468 18 D N 1.288 121.728 120.400 0.066 0.000 2.342 18 D HA -0.009 4.631 4.640 0.000 0.000 0.260 18 D C 0.496 176.901 176.300 0.175 0.000 1.278 18 D CA 0.341 54.427 54.000 0.143 0.000 0.910 18 D CB 0.182 41.036 40.800 0.090 0.000 1.079 18 D HN 0.046 nan 8.370 nan 0.000 0.496 19 N N 2.848 121.689 118.700 0.236 0.000 2.818 19 N HA -0.285 4.455 4.740 0.000 0.000 0.250 19 N C -1.274 174.363 175.510 0.212 0.000 1.108 19 N CA 0.294 53.460 53.050 0.193 0.000 0.745 19 N CB -2.017 36.535 38.487 0.109 0.000 1.104 19 N HN 0.463 nan 8.380 nan 0.000 0.557 20 Y N 1.856 122.270 120.300 0.189 0.000 2.436 20 Y HA 0.332 4.882 4.550 0.000 0.000 0.336 20 Y C 0.776 176.830 175.900 0.257 0.000 1.049 20 Y CA -0.201 57.995 58.100 0.160 0.000 1.294 20 Y CB 0.480 38.988 38.460 0.081 0.000 1.179 20 Y HN 0.141 nan 8.280 nan 0.000 0.520 21 R N 4.415 124.733 120.500 -0.303 0.000 3.405 21 R HA -0.208 4.132 4.340 0.000 0.000 0.258 21 R C 0.942 177.227 176.300 -0.025 0.000 1.030 21 R CA 0.954 56.943 56.100 -0.185 0.000 0.691 21 R CB -2.205 27.979 30.300 -0.193 0.000 1.093 21 R HN 1.429 nan 8.270 nan 0.000 0.448 22 G N -1.647 107.126 108.800 -0.045 0.000 2.143 22 G HA2 -0.367 3.593 3.960 0.000 0.000 0.249 22 G HA3 -0.367 3.593 3.960 0.000 0.000 0.249 22 G C -0.334 174.425 174.900 -0.235 0.000 0.981 22 G CA 0.483 45.494 45.100 -0.149 0.000 0.665 22 G HN 0.404 nan 8.290 nan 0.000 0.528 23 Y N 1.764 122.145 120.300 0.135 0.000 2.328 23 Y HA 0.559 5.109 4.550 0.000 0.000 0.337 23 Y C 1.029 177.047 175.900 0.197 0.000 0.966 23 Y CA -0.372 57.800 58.100 0.120 0.000 1.136 23 Y CB 1.605 40.077 38.460 0.020 0.000 1.170 23 Y HN 0.374 nan 8.280 nan 0.000 0.470 24 S N 2.533 118.387 115.700 0.257 0.000 2.579 24 S HA 0.027 4.497 4.470 0.000 0.000 0.275 24 S C 1.124 175.903 174.600 0.297 0.000 1.345 24 S CA -0.740 57.600 58.200 0.233 0.000 1.031 24 S CB 0.856 64.154 63.200 0.164 0.000 0.892 24 S HN 0.773 nan 8.310 nan 0.000 0.529 25 L N 2.917 124.311 121.223 0.286 0.000 2.043 25 L HA 0.027 4.367 4.340 0.000 0.000 0.212 25 L C 2.385 179.424 176.870 0.282 0.000 1.075 25 L CA 2.521 57.550 54.840 0.315 0.000 0.752 25 L CB -1.519 40.657 42.059 0.195 0.000 0.891 25 L HN 0.999 nan 8.230 nan 0.000 0.432 26 G N -1.050 107.889 108.800 0.232 0.000 2.448 26 G HA2 -0.285 3.675 3.960 0.000 0.000 0.219 26 G HA3 -0.285 3.675 3.960 0.000 0.000 0.219 26 G C 1.467 176.472 174.900 0.174 0.000 1.127 26 G CA 0.697 45.949 45.100 0.253 0.000 0.766 26 G HN 0.487 nan 8.290 nan 0.000 0.552 27 N N 0.440 119.203 118.700 0.106 0.000 2.061 27 N HA -0.149 4.591 4.740 0.000 0.000 0.193 27 N C 1.966 177.318 175.510 -0.263 0.000 1.030 27 N CA 1.421 54.458 53.050 -0.022 0.000 0.856 27 N CB -0.332 38.009 38.487 -0.243 0.000 1.023 27 N HN 0.611 nan 8.380 nan 0.000 0.424 28 W N 1.140 122.374 121.300 -0.111 0.000 2.381 28 W HA -0.056 4.604 4.660 -0.000 0.000 0.301 28 W C 2.395 178.796 176.519 -0.197 0.000 1.205 28 W CA 0.120 57.316 57.345 -0.248 0.000 1.285 28 W CB -0.730 28.590 29.460 -0.233 0.000 1.133 28 W HN -0.175 nan 8.180 nan 0.000 0.521 29 V N -0.433 119.532 119.914 0.085 0.000 2.307 29 V HA -0.324 3.796 4.120 0.000 0.000 0.245 29 V C 2.187 178.182 176.094 -0.165 0.000 1.045 29 V CA 1.721 64.052 62.300 0.052 0.000 1.024 29 V CB -1.339 30.577 31.823 0.155 0.000 0.651 29 V HN 0.413 nan 8.190 nan 0.000 0.449 30 c N 0.596 118.945 118.600 -0.418 0.000 2.413 30 c HA -0.157 4.413 4.570 0.000 0.000 0.276 30 c C 3.093 176.986 174.090 -0.327 0.000 1.248 30 c CA 0.995 56.801 56.329 -0.870 0.000 1.742 30 c CB -1.247 40.874 42.510 -0.648 0.000 2.017 30 c HN 0.588 nan 8.230 nan 0.000 0.481 31 A N 0.163 122.898 122.820 -0.141 0.000 1.902 31 A HA 0.100 4.420 4.320 0.000 0.000 0.217 31 A C 2.463 179.955 177.584 -0.153 0.000 1.181 31 A CA 2.227 54.203 52.037 -0.101 0.000 0.623 31 A CB -1.106 17.684 19.000 -0.350 0.000 0.818 31 A HN 0.843 nan 8.150 nan 0.000 0.443 32 A N -0.173 122.553 122.820 -0.157 0.000 1.930 32 A HA -0.106 4.214 4.320 0.000 0.000 0.217 32 A C 2.052 179.489 177.584 -0.245 0.000 1.175 32 A CA 2.273 54.258 52.037 -0.087 0.000 0.627 32 A CB -0.377 18.661 19.000 0.063 0.000 0.815 32 A HN 0.455 nan 8.150 nan 0.000 0.443 33 K N -0.357 119.723 120.400 -0.534 0.000 2.026 33 K HA -0.092 4.228 4.320 0.000 0.000 0.208 33 K C 1.225 177.274 176.600 -0.920 0.000 1.048 33 K CA 1.928 57.476 56.287 -1.231 0.000 0.929 33 K CB -0.651 30.969 32.500 -1.466 0.000 0.713 33 K HN 0.404 nan 8.250 nan 0.000 0.439 34 F N 0.800 120.533 119.950 -0.361 0.000 2.664 34 F HA 0.165 4.692 4.527 0.000 0.000 0.296 34 F C 2.048 177.776 175.800 -0.120 0.000 1.125 34 F CA 0.352 58.228 58.000 -0.207 0.000 1.444 34 F CB 0.131 39.037 39.000 -0.157 0.000 1.114 34 F HN 0.030 nan 8.300 nan 0.000 0.576 35 E N -0.151 120.068 120.200 0.033 0.000 2.086 35 E HA -0.060 4.290 4.350 0.000 0.000 0.190 35 E C 1.831 178.443 176.600 0.020 0.000 0.975 35 E CA 1.593 58.035 56.400 0.069 0.000 0.813 35 E CB -0.270 29.491 29.700 0.101 0.000 0.768 35 E HN 0.384 nan 8.360 nan 0.000 0.457 36 S N -0.687 114.986 115.700 -0.045 0.000 2.847 36 S HA 0.121 4.591 4.470 0.000 0.000 0.254 36 S C 0.384 174.932 174.600 -0.088 0.000 1.039 36 S CA 0.050 58.234 58.200 -0.027 0.000 1.113 36 S CB 0.182 63.399 63.200 0.028 0.000 1.092 36 S HN 0.061 nan 8.310 nan 0.000 0.620 37 N N 1.227 119.777 118.700 -0.250 0.000 2.735 37 N HA -0.219 4.521 4.740 0.000 0.000 0.248 37 N C -0.492 174.901 175.510 -0.195 0.000 1.083 37 N CA 0.903 53.739 53.050 -0.356 0.000 0.703 37 N CB -2.316 36.063 38.487 -0.180 0.000 1.005 37 N HN 0.577 nan 8.380 nan 0.000 0.550 38 F N -3.727 116.204 119.950 -0.032 0.000 2.988 38 F HA -0.264 4.263 4.527 0.000 0.000 0.287 38 F C 0.732 176.594 175.800 0.103 0.000 0.781 38 F CA 0.689 58.709 58.000 0.035 0.000 1.221 38 F CB -2.104 36.938 39.000 0.070 0.000 1.392 38 F HN 0.417 nan 8.300 nan 0.000 0.425 39 N N 0.799 119.622 118.700 0.205 0.000 2.437 39 N HA 0.310 5.050 4.740 0.000 0.000 0.259 39 N C 1.152 176.754 175.510 0.154 0.000 0.983 39 N CA 0.512 53.658 53.050 0.161 0.000 0.937 39 N CB 1.297 39.839 38.487 0.092 0.000 1.122 39 N HN 0.186 nan 8.380 nan 0.000 0.499 40 T N 0.547 115.205 114.554 0.174 0.000 2.962 40 T HA -0.091 4.259 4.350 0.000 0.000 0.270 40 T C 0.834 175.602 174.700 0.113 0.000 1.088 40 T CA 1.042 63.234 62.100 0.153 0.000 1.127 40 T CB 0.021 68.985 68.868 0.160 0.000 0.883 40 T HN 0.430 nan 8.240 nan 0.000 0.493 41 Q N 0.919 120.775 119.800 0.092 0.000 2.280 41 Q HA 0.500 4.840 4.340 0.000 0.000 0.201 41 Q C 0.808 176.853 176.000 0.074 0.000 0.890 41 Q CA 0.039 55.892 55.803 0.082 0.000 0.947 41 Q CB -0.025 28.749 28.738 0.060 0.000 1.081 41 Q HN 0.728 nan 8.270 nan 0.000 0.502 42 A N 1.876 124.738 122.820 0.070 0.000 2.511 42 A HA 0.366 4.686 4.320 0.000 0.000 0.242 42 A C 0.428 178.022 177.584 0.017 0.000 1.069 42 A CA 0.283 52.344 52.037 0.041 0.000 0.763 42 A CB 0.113 19.136 19.000 0.039 0.000 1.001 42 A HN 0.255 nan 8.150 nan 0.000 0.498 43 T N -0.234 114.302 114.554 -0.030 0.000 2.903 43 T HA 0.646 4.996 4.350 0.000 0.000 0.299 43 T C -0.872 173.757 174.700 -0.119 0.000 1.093 43 T CA -0.880 61.141 62.100 -0.132 0.000 1.002 43 T CB 1.604 70.371 68.868 -0.169 0.000 1.127 43 T HN 0.671 nan 8.240 nan 0.000 0.488 44 N N 0.292 118.891 118.700 -0.169 0.000 2.549 44 N HA 0.281 5.021 4.740 0.000 0.000 0.290 44 N C -1.085 174.359 175.510 -0.110 0.000 1.122 44 N CA -0.545 52.447 53.050 -0.096 0.000 0.885 44 N CB 1.857 40.319 38.487 -0.042 0.000 1.455 44 N HN 0.705 nan 8.380 nan 0.000 0.521 45 R N 2.995 123.445 120.500 -0.083 0.000 2.316 45 R HA 0.263 4.604 4.340 0.000 0.000 0.314 45 R C -0.607 175.673 176.300 -0.032 0.000 1.069 45 R CA -0.277 55.785 56.100 -0.064 0.000 0.959 45 R CB 0.129 30.403 30.300 -0.045 0.000 0.987 45 R HN 0.582 nan 8.270 nan 0.000 0.446 46 N N 1.612 120.299 118.700 -0.023 0.000 2.508 46 N HA 0.011 4.751 4.740 0.000 0.000 0.285 46 N C 1.052 176.560 175.510 -0.004 0.000 1.144 46 N CA 0.035 53.083 53.050 -0.004 0.000 0.978 46 N CB 1.657 40.150 38.487 0.010 0.000 1.180 46 N HN 0.634 nan 8.380 nan 0.000 0.484 47 T N -2.319 112.236 114.554 0.001 0.000 2.833 47 T HA -0.206 4.144 4.350 0.000 0.000 0.269 47 T C 0.986 175.684 174.700 -0.004 0.000 1.054 47 T CA 1.313 63.413 62.100 -0.000 0.000 1.135 47 T CB -0.233 68.638 68.868 0.004 0.000 0.869 47 T HN 0.613 nan 8.240 nan 0.000 0.466 48 D N 1.300 121.697 120.400 -0.004 0.000 2.363 48 D HA 0.169 4.809 4.640 0.000 0.000 0.226 48 D C 1.701 177.986 176.300 -0.026 0.000 1.020 48 D CA 0.787 54.778 54.000 -0.015 0.000 0.892 48 D CB -0.833 39.958 40.800 -0.016 0.000 0.900 48 D HN 0.677 nan 8.370 nan 0.000 0.531 49 G N -0.169 108.619 108.800 -0.019 0.000 2.194 49 G HA2 -0.266 3.695 3.960 0.000 0.000 0.236 49 G HA3 -0.266 3.695 3.960 0.000 0.000 0.236 49 G C 0.412 175.302 174.900 -0.017 0.000 0.987 49 G CA 0.395 45.483 45.100 -0.020 0.000 0.635 49 G HN 0.813 nan 8.290 nan 0.000 0.520 50 S N -0.401 115.289 115.700 -0.018 0.000 2.669 50 S HA 0.796 5.266 4.470 0.000 0.000 0.270 50 S C -0.015 174.589 174.600 0.006 0.000 1.225 50 S CA 0.473 58.675 58.200 0.002 0.000 0.991 50 S CB 2.160 65.356 63.200 -0.007 0.000 0.987 50 S HN 0.597 nan 8.310 nan 0.000 0.552 51 T N 1.167 115.737 114.554 0.027 0.000 2.893 51 T HA 0.504 4.855 4.350 0.000 0.000 0.291 51 T C -1.550 173.052 174.700 -0.163 0.000 1.028 51 T CA -0.656 61.356 62.100 -0.147 0.000 0.995 51 T CB 1.357 70.022 68.868 -0.338 0.000 1.051 51 T HN 0.603 nan 8.240 nan 0.000 0.470 52 D N 1.445 121.705 120.400 -0.234 0.000 2.233 52 D HA 0.425 5.065 4.640 0.000 0.000 0.240 52 D C -0.993 175.193 176.300 -0.189 0.000 1.074 52 D CA -0.022 53.942 54.000 -0.059 0.000 0.838 52 D CB 0.858 41.675 40.800 0.029 0.000 1.124 52 D HN 0.381 nan 8.370 nan 0.000 0.475 53 Y N 0.651 121.014 120.300 0.105 0.000 2.429 53 Y HA 0.541 5.091 4.550 0.000 0.000 0.342 53 Y C 1.228 177.183 175.900 0.092 0.000 1.004 53 Y CA -0.373 57.780 58.100 0.088 0.000 1.075 53 Y CB 2.041 40.549 38.460 0.079 0.000 1.214 53 Y HN 0.618 nan 8.280 nan 0.000 0.455 54 G N 1.799 110.731 108.800 0.221 0.000 2.693 54 G HA2 -0.316 3.644 3.960 0.000 0.000 0.226 54 G HA3 -0.316 3.644 3.960 0.000 0.000 0.226 54 G C 0.585 175.560 174.900 0.125 0.000 1.354 54 G CA -0.006 45.191 45.100 0.163 0.000 0.873 54 G HN 0.860 nan 8.290 nan 0.000 0.562 55 I N -0.208 120.424 120.570 0.103 0.000 2.567 55 I HA 0.077 4.247 4.170 0.000 0.000 0.257 55 I C 1.943 178.090 176.117 0.050 0.000 1.184 55 I CA 1.528 62.875 61.300 0.078 0.000 1.451 55 I CB -0.134 37.898 38.000 0.053 0.000 1.089 55 I HN 0.375 nan 8.210 nan 0.000 0.441 56 L N 0.248 121.521 121.223 0.084 0.000 2.959 56 L HA 0.216 4.556 4.340 0.000 0.000 0.259 56 L C -0.021 177.049 176.870 0.333 0.000 1.185 56 L CA -0.198 54.714 54.840 0.121 0.000 0.998 56 L CB 0.229 42.338 42.059 0.083 0.000 1.337 56 L HN 0.153 nan 8.230 nan 0.000 0.555 57 Q N 1.385 121.326 119.800 0.235 0.000 2.437 57 Q HA -0.184 4.156 4.340 0.000 0.000 0.354 57 Q C -0.249 175.912 176.000 0.268 0.000 1.402 57 Q CA 1.032 56.971 55.803 0.227 0.000 1.020 57 Q CB -1.466 27.391 28.738 0.198 0.000 1.220 57 Q HN 0.491 nan 8.270 nan 0.000 0.368 58 I N 1.301 122.036 120.570 0.275 0.000 2.416 58 I HA 0.045 4.215 4.170 0.000 0.000 0.288 58 I C 1.024 177.349 176.117 0.346 0.000 1.051 58 I CA -0.247 61.201 61.300 0.247 0.000 1.375 58 I CB 0.659 38.779 38.000 0.201 0.000 1.407 58 I HN 0.182 nan 8.210 nan 0.000 0.516 59 N N 3.173 122.116 118.700 0.406 0.000 2.520 59 N HA 0.027 4.767 4.740 0.000 0.000 0.273 59 N C 1.047 176.788 175.510 0.384 0.000 1.155 59 N CA -0.033 53.258 53.050 0.403 0.000 0.967 59 N CB 0.988 39.730 38.487 0.426 0.000 1.092 59 N HN 0.588 nan 8.380 nan 0.000 0.457 60 S N 2.748 118.616 115.700 0.282 0.000 2.522 60 S HA -0.058 4.412 4.470 0.000 0.000 0.227 60 S C 1.734 176.324 174.600 -0.017 0.000 0.986 60 S CA 0.259 58.567 58.200 0.179 0.000 0.929 60 S CB -0.079 63.276 63.200 0.260 0.000 0.769 60 S HN 0.695 nan 8.310 nan 0.000 0.529 61 R N -0.214 120.208 120.500 -0.130 0.000 2.093 61 R HA 0.080 4.420 4.340 0.000 0.000 0.224 61 R C 1.241 177.108 176.300 -0.722 0.000 1.101 61 R CA 1.405 57.222 56.100 -0.472 0.000 0.979 61 R CB -0.114 29.804 30.300 -0.636 0.000 0.877 61 R HN 0.595 nan 8.270 nan 0.000 0.441 62 W N -2.334 118.779 121.300 -0.311 0.000 2.866 62 W HA 0.248 4.908 4.660 0.000 0.000 0.258 62 W C 1.182 177.237 176.519 -0.773 0.000 1.183 62 W CA -0.673 56.248 57.345 -0.706 0.000 1.451 62 W CB -0.053 28.572 29.460 -1.392 0.000 0.959 62 W HN 0.015 nan 8.180 nan 0.000 0.622 63 W N -0.306 121.119 121.300 0.209 0.000 2.798 63 W HA 0.207 4.867 4.660 0.000 0.000 0.260 63 W C 0.892 177.449 176.519 0.064 0.000 1.165 63 W CA 0.196 57.617 57.345 0.126 0.000 1.501 63 W CB -0.380 29.145 29.460 0.108 0.000 1.023 63 W HN -0.337 nan 8.180 nan 0.000 0.615 64 c N -0.248 118.493 118.600 0.235 0.000 2.913 64 c HA 0.681 5.252 4.570 0.000 0.000 0.322 64 c C -0.491 173.608 174.090 0.016 0.000 1.292 64 c CA -1.197 55.189 56.329 0.096 0.000 1.649 64 c CB 1.037 43.572 42.510 0.040 0.000 2.139 64 c HN 0.194 nan 8.230 nan 0.000 0.475 65 N N 0.937 119.618 118.700 -0.032 0.000 2.446 65 N HA 0.372 5.112 4.740 0.000 0.000 0.265 65 N C -0.176 175.287 175.510 -0.079 0.000 0.975 65 N CA -0.217 52.806 53.050 -0.046 0.000 0.928 65 N CB 0.986 39.451 38.487 -0.036 0.000 1.160 65 N HN 0.844 nan 8.380 nan 0.000 0.495 66 D N 2.260 122.622 120.400 -0.062 0.000 2.402 66 D HA 0.199 4.839 4.640 0.000 0.000 0.216 66 D C 1.165 177.455 176.300 -0.016 0.000 1.128 66 D CA 0.101 54.061 54.000 -0.067 0.000 0.833 66 D CB -0.446 40.345 40.800 -0.015 0.000 0.971 66 D HN 0.695 nan 8.370 nan 0.000 0.503 67 G N 1.426 110.214 108.800 -0.020 0.000 2.196 67 G HA2 -0.406 3.554 3.960 0.000 0.000 0.268 67 G HA3 -0.406 3.554 3.960 0.000 0.000 0.268 67 G C 1.090 175.986 174.900 -0.007 0.000 0.975 67 G CA 0.495 45.586 45.100 -0.015 0.000 0.648 67 G HN 0.497 nan 8.290 nan 0.000 0.538 68 R N -0.164 120.340 120.500 0.006 0.000 2.508 68 R HA 0.233 4.573 4.340 0.000 0.000 0.300 68 R C -0.260 176.037 176.300 -0.004 0.000 0.970 68 R CA 0.348 56.453 56.100 0.008 0.000 1.102 68 R CB 0.718 31.036 30.300 0.031 0.000 1.246 68 R HN 0.294 nan 8.270 nan 0.000 0.539 69 T N 2.222 116.765 114.554 -0.019 0.000 2.786 69 T HA 0.238 4.588 4.350 0.000 0.000 0.283 69 T C -1.948 172.704 174.700 -0.080 0.000 0.992 69 T CA -1.590 60.483 62.100 -0.045 0.000 0.954 69 T CB 2.314 71.156 68.868 -0.044 0.000 0.934 69 T HN -0.155 nan 8.240 nan 0.000 0.440 70 P HA -0.111 nan 4.420 nan 0.000 0.212 70 P C 1.473 178.694 177.300 -0.132 0.000 0.907 70 P CA 0.889 63.932 63.100 -0.096 0.000 0.993 70 P CB -0.285 31.362 31.700 -0.088 0.000 0.646 71 G N -0.340 108.352 108.800 -0.181 0.000 3.337 71 G HA2 0.016 3.976 3.960 0.000 0.000 0.226 71 G HA3 0.016 3.976 3.960 0.000 0.000 0.226 71 G C 0.376 175.109 174.900 -0.279 0.000 1.295 71 G CA -0.018 44.949 45.100 -0.221 0.000 1.427 71 G HN 0.423 nan 8.290 nan 0.000 0.535 72 S N -0.661 114.905 115.700 -0.223 0.000 2.642 72 S HA 0.025 4.495 4.470 0.000 0.000 0.308 72 S C 1.508 175.985 174.600 -0.204 0.000 1.255 72 S CA 0.155 58.224 58.200 -0.219 0.000 1.057 72 S CB 0.480 63.604 63.200 -0.127 0.000 0.785 72 S HN 0.575 nan 8.310 nan 0.000 0.500 73 R N 2.874 123.241 120.500 -0.222 0.000 2.404 73 R HA 0.249 4.589 4.340 0.000 0.000 0.237 73 R C 0.482 176.733 176.300 -0.083 0.000 0.907 73 R CA 0.203 56.220 56.100 -0.138 0.000 1.063 73 R CB -0.148 30.085 30.300 -0.111 0.000 1.134 73 R HN 0.954 nan 8.270 nan 0.000 0.529 74 N N 1.446 120.102 118.700 -0.073 0.000 2.686 74 N HA -0.208 4.532 4.740 0.000 0.000 0.261 74 N C 0.425 175.954 175.510 0.030 0.000 1.001 74 N CA -0.331 52.715 53.050 -0.007 0.000 0.764 74 N CB -0.407 38.076 38.487 -0.007 0.000 0.898 74 N HN 0.272 nan 8.380 nan 0.000 0.544 75 L N -0.798 120.442 121.223 0.027 0.000 2.131 75 L HA -0.177 4.163 4.340 0.000 0.000 0.210 75 L C 1.981 178.990 176.870 0.231 0.000 1.092 75 L CA 1.152 56.052 54.840 0.100 0.000 0.759 75 L CB -0.095 41.950 42.059 -0.023 0.000 0.903 75 L HN 0.569 nan 8.230 nan 0.000 0.435 76 c N 0.509 119.282 118.600 0.289 0.000 2.673 76 c HA 0.111 4.681 4.570 0.000 0.000 0.274 76 c C 0.717 174.879 174.090 0.119 0.000 1.276 76 c CA -0.927 55.532 56.329 0.216 0.000 1.701 76 c CB -1.856 40.784 42.510 0.216 0.000 1.836 76 c HN 0.618 nan 8.230 nan 0.000 0.596 77 N N 1.002 119.759 118.700 0.095 0.000 2.669 77 N HA -0.238 4.502 4.740 0.000 0.000 0.266 77 N C -0.743 174.791 175.510 0.039 0.000 1.024 77 N CA 0.890 53.972 53.050 0.053 0.000 0.766 77 N CB -0.937 37.575 38.487 0.043 0.000 0.898 77 N HN 0.614 nan 8.380 nan 0.000 0.548 78 I N -0.746 119.845 120.570 0.036 0.000 2.841 78 I HA 0.398 4.568 4.170 0.000 0.000 0.298 78 I C -2.518 173.592 176.117 -0.011 0.000 1.304 78 I CA -1.953 59.356 61.300 0.015 0.000 1.019 78 I CB 2.613 40.628 38.000 0.025 0.000 1.282 78 I HN -0.159 nan 8.210 nan 0.000 0.432 79 P HA 0.170 nan 4.420 nan 0.000 0.275 79 P C 0.619 177.840 177.300 -0.131 0.000 1.227 79 P CA -0.075 62.981 63.100 -0.074 0.000 0.781 79 P CB 0.813 32.477 31.700 -0.061 0.000 0.906 80 c N 1.744 120.194 118.600 -0.250 0.000 2.403 80 c HA -0.165 4.405 4.570 0.000 0.000 0.277 80 c C 2.970 176.812 174.090 -0.413 0.000 1.248 80 c CA 2.011 58.035 56.329 -0.508 0.000 1.762 80 c CB -1.904 39.908 42.510 -1.162 0.000 2.014 80 c HN 0.737 nan 8.230 nan 0.000 0.486 81 S N 1.810 117.350 115.700 -0.268 0.000 2.399 81 S HA -0.112 4.358 4.470 0.000 0.000 0.231 81 S C 1.910 176.473 174.600 -0.061 0.000 1.022 81 S CA 1.431 59.558 58.200 -0.122 0.000 0.983 81 S CB -0.510 62.649 63.200 -0.069 0.000 0.803 81 S HN 0.650 nan 8.310 nan 0.000 0.480 82 A N 1.516 124.299 122.820 -0.061 0.000 2.125 82 A HA 0.234 4.554 4.320 0.000 0.000 0.219 82 A C 2.102 179.679 177.584 -0.011 0.000 1.156 82 A CA 1.045 53.067 52.037 -0.026 0.000 0.671 82 A CB -0.724 18.264 19.000 -0.021 0.000 0.794 82 A HN 0.616 nan 8.150 nan 0.000 0.459 83 L N -1.101 120.113 121.223 -0.014 0.000 2.599 83 L HA 0.083 4.423 4.340 0.000 0.000 0.230 83 L C 0.579 177.494 176.870 0.074 0.000 1.141 83 L CA -0.136 54.725 54.840 0.035 0.000 0.877 83 L CB -0.058 42.042 42.059 0.069 0.000 1.009 83 L HN 0.182 nan 8.230 nan 0.000 0.447 84 L N -0.293 120.972 121.223 0.070 0.000 3.036 84 L HA 0.256 4.596 4.340 0.000 0.000 0.237 84 L C 0.524 177.434 176.870 0.067 0.000 1.319 84 L CA 0.291 55.190 54.840 0.098 0.000 1.112 84 L CB -0.268 41.866 42.059 0.125 0.000 1.480 84 L HN 0.007 nan 8.230 nan 0.000 0.506 85 S N -2.179 113.554 115.700 0.055 0.000 2.648 85 S HA 0.419 4.889 4.470 0.000 0.000 0.305 85 S C 1.217 175.850 174.600 0.054 0.000 1.094 85 S CA -0.348 57.877 58.200 0.042 0.000 0.983 85 S CB 1.654 64.870 63.200 0.027 0.000 1.101 85 S HN 0.179 nan 8.310 nan 0.000 0.514 86 S N 1.352 117.076 115.700 0.039 0.000 2.461 86 S HA 0.029 4.499 4.470 0.000 0.000 0.228 86 S C 0.346 174.995 174.600 0.082 0.000 1.005 86 S CA 0.363 58.587 58.200 0.040 0.000 0.942 86 S CB -0.276 62.908 63.200 -0.026 0.000 0.776 86 S HN 0.791 nan 8.310 nan 0.000 0.514 87 D N 1.820 122.254 120.400 0.056 0.000 2.343 87 D HA 0.068 4.708 4.640 0.000 0.000 0.255 87 D C 1.089 177.391 176.300 0.004 0.000 1.187 87 D CA -0.335 53.696 54.000 0.052 0.000 0.875 87 D CB 0.567 41.391 40.800 0.039 0.000 1.136 87 D HN 0.331 nan 8.370 nan 0.000 0.469 88 I N 0.827 121.344 120.570 -0.087 0.000 3.564 88 I HA -0.043 4.127 4.170 0.000 0.000 0.294 88 I C 1.404 177.338 176.117 -0.304 0.000 1.289 88 I CA -0.208 60.958 61.300 -0.223 0.000 1.325 88 I CB -0.335 37.451 38.000 -0.356 0.000 1.039 88 I HN 0.126 nan 8.210 nan 0.000 0.474 89 T N 2.207 116.624 114.554 -0.229 0.000 2.592 89 T HA -0.298 4.052 4.350 0.000 0.000 0.267 89 T C 2.123 176.777 174.700 -0.077 0.000 1.060 89 T CA 2.438 64.483 62.100 -0.092 0.000 1.167 89 T CB -0.399 68.508 68.868 0.066 0.000 0.863 89 T HN 0.648 nan 8.240 nan 0.000 0.431 90 A N 0.774 123.563 122.820 -0.052 0.000 1.969 90 A HA -0.028 4.292 4.320 0.000 0.000 0.218 90 A C 2.631 180.183 177.584 -0.053 0.000 1.169 90 A CA 1.791 53.806 52.037 -0.037 0.000 0.635 90 A CB -0.764 18.227 19.000 -0.015 0.000 0.810 90 A HN 0.423 nan 8.150 nan 0.000 0.445 91 S N -0.529 115.128 115.700 -0.071 0.000 2.368 91 S HA -0.122 4.348 4.470 0.000 0.000 0.225 91 S C 1.892 176.414 174.600 -0.131 0.000 1.030 91 S CA 1.502 59.661 58.200 -0.067 0.000 0.999 91 S CB -0.321 62.838 63.200 -0.069 0.000 0.844 91 S HN 0.354 nan 8.310 nan 0.000 0.459 92 V N 2.639 122.426 119.914 -0.213 0.000 2.453 92 V HA -0.116 4.004 4.120 0.000 0.000 0.247 92 V C 2.066 178.004 176.094 -0.260 0.000 1.048 92 V CA 1.364 63.480 62.300 -0.307 0.000 1.049 92 V CB -0.775 30.845 31.823 -0.339 0.000 0.672 92 V HN 0.395 nan 8.190 nan 0.000 0.457 93 N N -0.288 118.319 118.700 -0.156 0.000 2.069 93 N HA -0.191 4.549 4.740 0.000 0.000 0.191 93 N C 1.895 177.344 175.510 -0.102 0.000 1.031 93 N CA 1.862 54.841 53.050 -0.119 0.000 0.852 93 N CB -0.900 37.554 38.487 -0.054 0.000 1.018 93 N HN 0.563 nan 8.380 nan 0.000 0.423 94 c N 0.844 119.402 118.600 -0.070 0.000 2.457 94 c HA 0.197 4.767 4.570 0.000 0.000 0.278 94 c C 2.732 176.756 174.090 -0.111 0.000 1.309 94 c CA 0.902 57.204 56.329 -0.045 0.000 1.735 94 c CB -1.255 41.256 42.510 0.002 0.000 1.992 94 c HN 0.453 nan 8.230 nan 0.000 0.493 95 A N 0.479 123.247 122.820 -0.087 0.000 1.908 95 A HA -0.211 4.109 4.320 0.000 0.000 0.218 95 A C 2.201 179.771 177.584 -0.023 0.000 1.181 95 A CA 1.981 54.043 52.037 0.040 0.000 0.627 95 A CB -0.624 18.354 19.000 -0.037 0.000 0.818 95 A HN 0.763 nan 8.150 nan 0.000 0.445 96 K N -0.570 119.689 120.400 -0.236 0.000 2.147 96 K HA -0.145 4.175 4.320 0.000 0.000 0.205 96 K C 2.151 178.782 176.600 0.052 0.000 1.049 96 K CA 1.587 57.709 56.287 -0.275 0.000 0.936 96 K CB -0.085 32.034 32.500 -0.635 0.000 0.722 96 K HN 0.559 nan 8.250 nan 0.000 0.446 97 K N 1.261 121.661 120.400 -0.000 0.000 2.031 97 K HA -0.048 4.272 4.320 0.000 0.000 0.205 97 K C 1.941 178.530 176.600 -0.019 0.000 1.049 97 K CA 0.872 57.190 56.287 0.052 0.000 0.939 97 K CB 0.025 32.576 32.500 0.085 0.000 0.717 97 K HN -0.009 nan 8.250 nan 0.000 0.438 98 I N 0.651 121.053 120.570 -0.280 0.000 2.163 98 I HA -0.263 3.907 4.170 0.000 0.000 0.243 98 I C 2.227 178.223 176.117 -0.201 0.000 1.085 98 I CA 1.072 62.000 61.300 -0.619 0.000 1.347 98 I CB -0.213 37.147 38.000 -1.066 0.000 1.044 98 I HN 0.068 nan 8.210 nan 0.000 0.408 99 V N -0.234 119.713 119.914 0.055 0.000 3.305 99 V HA -0.130 3.990 4.120 0.000 0.000 0.269 99 V C 2.057 178.269 176.094 0.196 0.000 1.157 99 V CA 1.617 64.022 62.300 0.176 0.000 1.157 99 V CB -0.082 31.971 31.823 0.383 0.000 0.772 99 V HN 0.345 nan 8.190 nan 0.000 0.498 100 S N -0.456 115.350 115.700 0.176 0.000 2.558 100 S HA 0.037 4.507 4.470 0.000 0.000 0.217 100 S C 0.647 175.309 174.600 0.103 0.000 0.975 100 S CA 0.121 58.412 58.200 0.152 0.000 0.912 100 S CB -0.135 63.162 63.200 0.163 0.000 0.776 100 S HN 0.842 nan 8.310 nan 0.000 0.526 101 D N 0.253 120.708 120.400 0.091 0.000 2.344 101 D HA 0.363 5.003 4.640 0.000 0.000 0.244 101 D C 1.478 177.811 176.300 0.056 0.000 1.134 101 D CA 0.186 54.229 54.000 0.071 0.000 0.930 101 D CB 0.742 41.589 40.800 0.080 0.000 1.175 101 D HN 0.033 nan 8.370 nan 0.000 0.437 102 G N 1.797 110.621 108.800 0.040 0.000 2.498 102 G HA2 -0.254 3.706 3.960 0.000 0.000 0.219 102 G HA3 -0.254 3.706 3.960 0.000 0.000 0.219 102 G C 1.186 176.110 174.900 0.039 0.000 1.119 102 G CA 0.219 45.342 45.100 0.038 0.000 0.766 102 G HN 0.529 nan 8.290 nan 0.000 0.552 103 N N 1.086 119.798 118.700 0.019 0.000 2.512 103 N HA 0.023 4.763 4.740 0.000 0.000 0.183 103 N C 1.937 177.463 175.510 0.027 0.000 1.073 103 N CA 0.865 53.922 53.050 0.012 0.000 0.911 103 N CB 0.005 38.472 38.487 -0.034 0.000 0.964 103 N HN 0.403 nan 8.380 nan 0.000 0.447 104 G N 1.832 110.658 108.800 0.043 0.000 2.634 104 G HA2 -0.375 3.585 3.960 0.000 0.000 0.309 104 G HA3 -0.375 3.585 3.960 0.000 0.000 0.309 104 G C 0.887 175.702 174.900 -0.141 0.000 1.265 104 G CA 0.620 45.759 45.100 0.065 0.000 0.998 104 G HN 0.278 nan 8.290 nan 0.000 0.551 105 M N 1.651 120.977 119.600 -0.457 0.000 2.562 105 M HA 0.017 4.497 4.480 0.000 0.000 0.257 105 M C 2.141 178.215 176.300 -0.378 0.000 1.099 105 M CA 0.720 55.538 55.300 -0.804 0.000 1.099 105 M CB -0.368 30.884 32.600 -2.247 0.000 1.427 105 M HN 0.489 nan 8.290 nan 0.000 0.489 106 N N 1.122 119.793 118.700 -0.048 0.000 2.430 106 N HA -0.122 4.618 4.740 0.000 0.000 0.186 106 N C 1.628 177.162 175.510 0.040 0.000 1.032 106 N CA 1.294 54.453 53.050 0.181 0.000 0.893 106 N CB -0.148 38.440 38.487 0.168 0.000 0.957 106 N HN 0.358 nan 8.380 nan 0.000 0.442 107 A N 0.699 123.429 122.820 -0.150 0.000 2.024 107 A HA -0.127 4.193 4.320 0.000 0.000 0.220 107 A C 0.733 178.108 177.584 -0.348 0.000 1.164 107 A CA 0.621 52.459 52.037 -0.333 0.000 0.643 107 A CB -0.305 18.269 19.000 -0.710 0.000 0.806 107 A HN 0.302 nan 8.150 nan 0.000 0.451 108 W N 0.256 121.526 121.300 -0.050 0.000 2.387 108 W HA 0.363 5.023 4.660 0.000 0.000 0.310 108 W C 0.728 177.317 176.519 0.116 0.000 1.181 108 W CA -0.798 56.558 57.345 0.019 0.000 1.333 108 W CB 0.847 30.286 29.460 -0.035 0.000 1.286 108 W HN -0.003 nan 8.180 nan 0.000 0.455 109 V N 3.907 123.961 119.914 0.234 0.000 2.343 109 V HA -0.317 3.803 4.120 0.000 0.000 0.247 109 V C 2.275 178.464 176.094 0.158 0.000 1.051 109 V CA 2.627 65.028 62.300 0.168 0.000 1.036 109 V CB -0.937 30.950 31.823 0.107 0.000 0.654 109 V HN 0.694 nan 8.190 nan 0.000 0.451 110 A N -1.233 121.697 122.820 0.184 0.000 2.015 110 A HA -0.245 4.075 4.320 0.000 0.000 0.219 110 A C 1.925 179.554 177.584 0.075 0.000 1.163 110 A CA 1.553 53.654 52.037 0.108 0.000 0.646 110 A CB -0.788 18.305 19.000 0.155 0.000 0.806 110 A HN 0.764 nan 8.150 nan 0.000 0.448 111 W N 0.535 121.836 121.300 0.003 0.000 2.381 111 W HA -0.105 4.555 4.660 0.000 0.000 0.301 111 W C 2.313 178.789 176.519 -0.073 0.000 1.205 111 W CA 1.721 59.023 57.345 -0.071 0.000 1.285 111 W CB -0.141 29.264 29.460 -0.091 0.000 1.133 111 W HN 0.213 nan 8.180 nan 0.000 0.521 112 R N 0.146 120.735 120.500 0.149 0.000 2.073 112 R HA -0.164 4.176 4.340 0.000 0.000 0.234 112 R C 1.798 177.961 176.300 -0.228 0.000 1.134 112 R CA 2.082 58.151 56.100 -0.052 0.000 0.952 112 R CB -0.704 29.679 30.300 0.138 0.000 0.850 112 R HN 0.373 nan 8.270 nan 0.000 0.433 113 N N -0.733 117.873 118.700 -0.157 0.000 2.416 113 N HA -0.028 4.712 4.740 0.000 0.000 0.177 113 N C 1.180 176.508 175.510 -0.303 0.000 1.036 113 N CA 0.363 53.298 53.050 -0.191 0.000 0.901 113 N CB 0.327 38.737 38.487 -0.127 0.000 0.976 113 N HN 0.044 nan 8.380 nan 0.000 0.444 114 R N -0.841 119.402 120.500 -0.429 0.000 2.394 114 R HA 0.305 4.645 4.340 0.000 0.000 0.220 114 R C 0.897 176.879 176.300 -0.531 0.000 0.887 114 R CA 0.246 55.974 56.100 -0.619 0.000 1.034 114 R CB -0.105 29.411 30.300 -1.307 0.000 1.179 114 R HN 0.250 nan 8.270 nan 0.000 0.561 115 c N 0.548 118.809 118.600 -0.565 0.000 2.426 115 c HA 0.255 4.826 4.570 0.000 0.000 0.436 115 c C 1.183 174.876 174.090 -0.662 0.000 1.380 115 c CA -0.476 55.533 56.329 -0.533 0.000 2.446 115 c CB 0.354 42.489 42.510 -0.624 0.000 2.794 115 c HN 0.258 nan 8.230 nan 0.000 0.559 116 K N 1.165 120.864 120.400 -1.169 0.000 2.511 116 K HA 0.290 4.610 4.320 0.000 0.000 0.280 116 K C 1.086 177.445 176.600 -0.402 0.000 1.008 116 K CA 1.335 57.070 56.287 -0.920 0.000 1.050 116 K CB -0.156 31.692 32.500 -1.086 0.000 0.889 116 K HN 0.697 nan 8.250 nan 0.000 0.484 117 G N 2.357 111.028 108.800 -0.215 0.000 2.176 117 G HA2 -0.227 3.733 3.960 0.000 0.000 0.253 117 G HA3 -0.227 3.733 3.960 0.000 0.000 0.253 117 G C 0.234 175.082 174.900 -0.086 0.000 0.979 117 G CA 0.428 45.455 45.100 -0.122 0.000 0.641 117 G HN 0.674 nan 8.290 nan 0.000 0.530 118 T N -0.177 114.327 114.554 -0.083 0.000 2.949 118 T HA 0.498 4.848 4.350 0.000 0.000 0.287 118 T C -0.556 174.163 174.700 0.032 0.000 1.034 118 T CA 0.080 62.168 62.100 -0.020 0.000 1.018 118 T CB 1.492 70.342 68.868 -0.030 0.000 1.135 118 T HN 0.140 nan 8.240 nan 0.000 0.532 119 D N 1.981 122.414 120.400 0.054 0.000 2.455 119 D HA 0.085 4.725 4.640 0.000 0.000 0.234 119 D C 1.565 177.953 176.300 0.147 0.000 1.224 119 D CA -0.397 53.645 54.000 0.070 0.000 0.999 119 D CB -0.127 40.694 40.800 0.035 0.000 1.072 119 D HN 0.307 nan 8.370 nan 0.000 0.514 120 V N 1.600 121.631 119.914 0.194 0.000 2.759 120 V HA -0.159 3.962 4.120 0.000 0.000 0.256 120 V C 1.950 178.241 176.094 0.329 0.000 1.080 120 V CA 0.997 63.496 62.300 0.331 0.000 1.101 120 V CB -0.665 31.312 31.823 0.256 0.000 0.698 120 V HN 0.269 nan 8.190 nan 0.000 0.477 121 Q N 0.978 120.898 119.800 0.199 0.000 2.437 121 Q HA 0.142 4.482 4.340 0.000 0.000 0.210 121 Q C 2.176 178.249 176.000 0.121 0.000 0.972 121 Q CA 1.408 57.307 55.803 0.161 0.000 0.903 121 Q CB -0.710 28.092 28.738 0.107 0.000 0.967 121 Q HN 0.784 nan 8.270 nan 0.000 0.486 122 A N -1.121 121.738 122.820 0.065 0.000 2.019 122 A HA -0.165 4.155 4.320 0.000 0.000 0.219 122 A C 1.457 178.944 177.584 -0.162 0.000 1.164 122 A CA 1.048 53.031 52.037 -0.090 0.000 0.644 122 A CB -0.918 17.960 19.000 -0.204 0.000 0.805 122 A HN 0.605 nan 8.150 nan 0.000 0.449 123 W N 0.047 121.397 121.300 0.083 0.000 2.525 123 W HA 0.048 4.708 4.660 -0.000 0.000 0.259 123 W C 1.671 178.235 176.519 0.075 0.000 1.253 123 W CA 1.020 58.424 57.345 0.098 0.000 1.262 123 W CB -0.117 29.422 29.460 0.131 0.000 1.122 123 W HN 0.534 nan 8.180 nan 0.000 0.607 124 I N -3.132 117.563 120.570 0.209 0.000 4.154 124 I HA 0.346 4.516 4.170 0.000 0.000 0.334 124 I C 0.989 177.151 176.117 0.075 0.000 1.371 124 I CA -0.497 60.888 61.300 0.142 0.000 1.110 124 I CB -0.206 37.877 38.000 0.139 0.000 1.085 124 I HN -0.351 nan 8.210 nan 0.000 0.398 125 R N 1.895 122.421 120.500 0.043 0.000 2.539 125 R HA 0.425 4.766 4.340 0.000 0.000 0.275 125 R C 1.080 177.381 176.300 0.001 0.000 1.077 125 R CA 1.063 57.171 56.100 0.013 0.000 1.097 125 R CB 0.696 30.988 30.300 -0.014 0.000 1.018 125 R HN 0.489 nan 8.270 nan 0.000 0.483 126 G N 1.579 110.380 108.800 0.002 0.000 2.147 126 G HA2 -0.261 3.699 3.960 0.000 0.000 0.244 126 G HA3 -0.261 3.699 3.960 0.000 0.000 0.244 126 G C -0.448 174.457 174.900 0.008 0.000 1.005 126 G CA 0.050 45.150 45.100 -0.001 0.000 0.713 126 G HN 0.604 nan 8.290 nan 0.000 0.515 127 c N 0.673 119.283 118.600 0.016 0.000 2.498 127 c HA 0.726 5.297 4.570 0.000 0.000 0.316 127 c C 0.440 174.541 174.090 0.018 0.000 1.209 127 c CA -1.525 54.815 56.329 0.019 0.000 1.518 127 c CB 1.590 44.117 42.510 0.029 0.000 2.147 127 c HN 0.462 nan 8.230 nan 0.000 0.483 128 R N 2.743 123.252 120.500 0.015 0.000 2.267 128 R HA 0.491 4.831 4.340 0.000 0.000 0.319 128 R C -0.324 175.986 176.300 0.017 0.000 1.067 128 R CA 0.041 56.149 56.100 0.014 0.000 0.936 128 R CB 0.312 30.619 30.300 0.011 0.000 1.006 128 R HN 0.676 nan 8.270 nan 0.000 0.452 129 L N 0.000 121.234 121.223 0.018 0.000 2.949 129 L HA 0.000 4.340 4.340 0.000 0.000 0.249 129 L CA 0.000 54.851 54.840 0.019 0.000 0.813 129 L CB 0.000 42.074 42.059 0.025 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502