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 1azn_1_B DATA FIRST_RESID 1 DATA SEQUENCE AECSVDIQGN DQMQFNTNAI TVDKSCKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTAPGHSAL MKGTLTLK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.585 177.584 0.002 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 1 A CB 0.000 18.986 19.000 -0.024 0.000 0.831 2 E N 0.236 120.432 120.200 -0.008 0.000 1.865 2 E HA 0.426 4.776 4.350 0.000 0.000 0.269 2 E C -0.496 176.096 176.600 -0.013 0.000 1.177 2 E CA 0.548 56.950 56.400 0.002 0.000 0.932 2 E CB -0.559 29.138 29.700 -0.005 0.000 1.066 2 E HN 1.135 nan 8.360 nan 0.000 0.405 3 C N 2.020 121.343 119.300 0.037 0.000 4.928 3 C HA -0.145 4.315 4.460 0.000 0.000 0.242 3 C C 0.253 175.055 174.990 -0.313 0.000 1.141 3 C CA 0.307 59.361 59.018 0.060 0.000 1.656 3 C CB -3.052 24.707 27.740 0.031 0.000 1.698 3 C HN 0.697 nan 8.230 nan 0.000 0.661 4 S N -1.788 113.697 115.700 -0.358 0.000 2.579 4 S HA 0.854 5.324 4.470 0.000 0.000 0.272 4 S C -1.195 173.220 174.600 -0.307 0.000 1.141 4 S CA -0.440 57.405 58.200 -0.592 0.000 0.843 4 S CB 2.392 65.368 63.200 -0.374 0.000 1.122 4 S HN 1.216 nan 8.310 nan 0.000 0.468 5 V N 0.847 120.544 119.914 -0.361 0.000 2.823 5 V HA 0.562 4.682 4.120 0.000 0.000 0.312 5 V C -1.608 174.376 176.094 -0.183 0.000 1.072 5 V CA -0.671 61.540 62.300 -0.149 0.000 0.937 5 V CB 2.199 34.005 31.823 -0.029 0.000 1.013 5 V HN 1.038 nan 8.190 nan 0.000 0.430 6 D N 5.242 125.578 120.400 -0.107 0.000 2.505 6 D HA 0.337 4.977 4.640 0.000 0.000 0.242 6 D C -0.054 176.208 176.300 -0.063 0.000 1.136 6 D CA 0.185 54.129 54.000 -0.093 0.000 0.954 6 D CB 1.161 41.925 40.800 -0.060 0.000 1.002 6 D HN 0.487 nan 8.370 nan 0.000 0.512 7 I N 0.953 121.460 120.570 -0.105 0.000 2.472 7 I HA 0.140 4.310 4.170 0.000 0.000 0.290 7 I C -0.045 176.091 176.117 0.031 0.000 1.016 7 I CA -0.188 61.075 61.300 -0.062 0.000 1.348 7 I CB 0.813 38.681 38.000 -0.221 0.000 1.417 7 I HN 0.085 nan 8.210 nan 0.000 0.521 8 Q N 4.422 124.294 119.800 0.120 0.000 2.385 8 Q HA 0.780 5.120 4.340 0.000 0.000 0.262 8 Q C -0.758 175.378 176.000 0.228 0.000 1.050 8 Q CA -0.999 54.897 55.803 0.156 0.000 0.903 8 Q CB 2.006 30.815 28.738 0.117 0.000 1.325 8 Q HN 0.827 nan 8.270 nan 0.000 0.485 9 G N 1.169 110.036 108.800 0.112 0.000 2.334 9 G HA2 0.327 4.287 3.960 0.000 0.000 0.290 9 G HA3 0.327 4.287 3.960 0.000 0.000 0.290 9 G C -1.364 173.512 174.900 -0.040 0.000 1.310 9 G CA -0.661 44.340 45.100 -0.166 0.000 1.308 9 G HN 0.577 nan 8.290 nan 0.000 0.612 10 N N 0.465 119.169 118.700 0.005 0.000 2.681 10 N HA 0.426 5.166 4.740 0.000 0.000 0.311 10 N C 0.268 175.768 175.510 -0.016 0.000 1.303 10 N CA -0.749 52.301 53.050 0.000 0.000 0.926 10 N CB 1.028 39.535 38.487 0.033 0.000 1.136 10 N HN 0.069 nan 8.380 nan 0.000 0.592 11 D N -1.472 118.931 120.400 0.006 0.000 2.347 11 D HA -0.018 4.622 4.640 0.000 0.000 0.213 11 D C 0.731 177.012 176.300 -0.031 0.000 0.985 11 D CA 0.804 54.803 54.000 -0.002 0.000 0.879 11 D CB -0.014 40.814 40.800 0.047 0.000 0.919 11 D HN 0.490 nan 8.370 nan 0.000 0.526 12 Q N -0.456 119.329 119.800 -0.025 0.000 2.425 12 Q HA 0.222 4.563 4.340 0.000 0.000 0.204 12 Q C 0.459 176.411 176.000 -0.081 0.000 0.933 12 Q CA 0.054 55.831 55.803 -0.042 0.000 0.939 12 Q CB 0.089 28.814 28.738 -0.021 0.000 1.044 12 Q HN 0.129 nan 8.270 nan 0.000 0.513 13 M N -0.561 118.982 119.600 -0.096 0.000 2.790 13 M HA -0.232 4.248 4.480 0.000 0.000 0.218 13 M C -0.859 175.339 176.300 -0.169 0.000 0.488 13 M CA 0.502 55.705 55.300 -0.162 0.000 0.710 13 M CB -2.126 30.311 32.600 -0.272 0.000 2.629 13 M HN 0.233 nan 8.290 nan 0.000 0.650 14 Q N 0.437 120.159 119.800 -0.131 0.000 2.348 14 Q HA 0.602 4.942 4.340 0.000 0.000 0.265 14 Q C -0.538 175.415 176.000 -0.078 0.000 0.998 14 Q CA -0.485 55.269 55.803 -0.082 0.000 0.831 14 Q CB 1.262 29.995 28.738 -0.008 0.000 1.251 14 Q HN 0.205 nan 8.270 nan 0.000 0.456 15 F N 1.891 121.832 119.950 -0.016 0.000 2.444 15 F HA -0.015 4.512 4.527 0.000 0.000 0.331 15 F C 1.779 177.626 175.800 0.078 0.000 1.167 15 F CA -0.193 57.839 58.000 0.054 0.000 1.262 15 F CB 0.440 39.578 39.000 0.231 0.000 1.196 15 F HN 0.607 nan 8.300 nan 0.000 0.583 16 N N -0.710 118.174 118.700 0.307 0.000 2.457 16 N HA -0.069 4.671 4.740 0.000 0.000 0.180 16 N C 0.202 175.823 175.510 0.185 0.000 1.050 16 N CA 0.788 53.950 53.050 0.187 0.000 0.906 16 N CB -0.020 38.548 38.487 0.134 0.000 0.968 16 N HN 0.529 nan 8.380 nan 0.000 0.445 17 T N -0.809 113.896 114.554 0.251 0.000 2.853 17 T HA 0.333 4.683 4.350 0.000 0.000 0.311 17 T C -0.853 174.029 174.700 0.304 0.000 1.307 17 T CA -0.687 61.548 62.100 0.225 0.000 1.019 17 T CB 0.933 69.909 68.868 0.179 0.000 1.264 17 T HN 0.373 nan 8.240 nan 0.000 0.497 18 N N 1.173 119.987 118.700 0.189 0.000 2.203 18 N HA 0.488 5.228 4.740 0.000 0.000 0.207 18 N C -0.181 175.398 175.510 0.116 0.000 1.130 18 N CA -0.441 52.653 53.050 0.074 0.000 0.861 18 N CB 0.892 39.375 38.487 -0.006 0.000 1.005 18 N HN 0.543 nan 8.380 nan 0.000 0.507 19 A N 0.924 123.878 122.820 0.223 0.000 2.357 19 A HA 0.635 4.956 4.320 0.000 0.000 0.295 19 A C -1.069 176.661 177.584 0.244 0.000 1.121 19 A CA -0.616 51.546 52.037 0.208 0.000 0.742 19 A CB 0.633 19.706 19.000 0.121 0.000 1.181 19 A HN 0.288 nan 8.150 nan 0.000 0.454 20 I N 2.084 122.823 120.570 0.282 0.000 2.439 20 I HA 0.324 4.494 4.170 0.000 0.000 0.285 20 I C 0.026 176.212 176.117 0.114 0.000 1.021 20 I CA -0.285 61.146 61.300 0.218 0.000 1.091 20 I CB 2.324 40.478 38.000 0.258 0.000 1.242 20 I HN 0.534 nan 8.210 nan 0.000 0.439 21 T N 6.624 121.210 114.554 0.052 0.000 2.874 21 T HA 0.419 4.769 4.350 0.000 0.000 0.321 21 T C -0.502 174.124 174.700 -0.123 0.000 1.075 21 T CA -0.373 61.721 62.100 -0.011 0.000 0.966 21 T CB 0.332 69.219 68.868 0.031 0.000 1.001 21 T HN 0.232 nan 8.240 nan 0.000 0.476 22 V N 6.225 125.988 119.914 -0.252 0.000 2.339 22 V HA 0.244 4.365 4.120 0.000 0.000 0.261 22 V C 0.714 176.694 176.094 -0.189 0.000 1.058 22 V CA -0.950 61.084 62.300 -0.444 0.000 0.897 22 V CB 0.572 32.029 31.823 -0.610 0.000 1.052 22 V HN 0.843 nan 8.190 nan 0.000 0.480 23 D N 3.904 124.244 120.400 -0.101 0.000 2.419 23 D HA 0.028 4.668 4.640 0.000 0.000 0.236 23 D C 1.088 177.364 176.300 -0.039 0.000 1.165 23 D CA 0.270 54.247 54.000 -0.038 0.000 0.882 23 D CB 0.946 41.745 40.800 -0.001 0.000 1.201 23 D HN 0.449 nan 8.370 nan 0.000 0.443 24 K N 0.250 120.638 120.400 -0.020 0.000 2.459 24 K HA 0.051 4.371 4.320 0.000 0.000 0.193 24 K C 1.273 177.867 176.600 -0.009 0.000 1.030 24 K CA 0.155 56.433 56.287 -0.014 0.000 1.026 24 K CB 0.241 32.739 32.500 -0.005 0.000 0.809 24 K HN 0.183 nan 8.250 nan 0.000 0.504 25 S N 0.678 116.374 115.700 -0.005 0.000 2.805 25 S HA -0.007 4.463 4.470 0.000 0.000 0.230 25 S C 0.179 174.777 174.600 -0.004 0.000 0.968 25 S CA 0.094 58.292 58.200 -0.002 0.000 0.976 25 S CB -0.484 62.717 63.200 0.003 0.000 0.787 25 S HN 0.254 nan 8.310 nan 0.000 0.533 26 C N 0.373 119.667 119.300 -0.010 0.000 2.707 26 C HA 0.548 5.009 4.460 0.000 0.000 0.313 26 C C 0.854 175.826 174.990 -0.031 0.000 1.209 26 C CA -0.890 58.118 59.018 -0.016 0.000 1.635 26 C CB 2.045 29.785 27.740 -0.001 0.000 2.206 26 C HN 0.309 nan 8.230 nan 0.000 0.485 27 K N -0.359 120.015 120.400 -0.044 0.000 2.464 27 K HA 0.226 4.547 4.320 0.000 0.000 0.206 27 K C -0.240 176.304 176.600 -0.094 0.000 1.186 27 K CA 0.452 56.708 56.287 -0.052 0.000 0.990 27 K CB 0.313 32.790 32.500 -0.038 0.000 1.003 27 K HN 0.666 nan 8.250 nan 0.000 0.562 28 Q N 0.042 119.772 119.800 -0.117 0.000 2.271 28 Q HA 0.414 4.754 4.340 0.000 0.000 0.268 28 Q C -1.598 174.282 176.000 -0.201 0.000 1.021 28 Q CA -0.662 55.025 55.803 -0.193 0.000 0.802 28 Q CB 2.263 30.911 28.738 -0.151 0.000 1.282 28 Q HN -0.011 nan 8.270 nan 0.000 0.431 29 F N 1.346 120.933 119.950 -0.603 0.000 2.507 29 F HA 0.526 5.053 4.527 0.000 0.000 0.325 29 F C -0.624 174.885 175.800 -0.486 0.000 1.116 29 F CA -0.394 57.267 58.000 -0.566 0.000 0.930 29 F CB 2.059 40.645 39.000 -0.690 0.000 1.146 29 F HN 0.415 nan 8.300 nan 0.000 0.447 30 T N 5.460 119.487 114.554 -0.878 0.000 2.823 30 T HA 0.664 5.014 4.350 0.000 0.000 0.279 30 T C -1.548 172.700 174.700 -0.752 0.000 0.998 30 T CA -0.496 61.238 62.100 -0.610 0.000 0.994 30 T CB 0.967 69.598 68.868 -0.395 0.000 0.960 30 T HN 0.368 nan 8.240 nan 0.000 0.448 31 V N 6.314 125.889 119.914 -0.565 0.000 2.334 31 V HA 0.419 4.539 4.120 0.000 0.000 0.281 31 V C -0.139 175.669 176.094 -0.477 0.000 1.016 31 V CA -1.091 60.810 62.300 -0.666 0.000 0.832 31 V CB 1.303 32.456 31.823 -1.116 0.000 0.999 31 V HN 0.822 nan 8.190 nan 0.000 0.439 32 N N 4.684 123.155 118.700 -0.382 0.000 2.868 32 N HA 0.215 4.955 4.740 0.000 0.000 0.252 32 N C -0.462 174.936 175.510 -0.187 0.000 1.130 32 N CA -0.408 52.499 53.050 -0.239 0.000 1.026 32 N CB 1.234 39.613 38.487 -0.180 0.000 1.335 32 N HN 0.550 nan 8.380 nan 0.000 0.516 33 L N 2.120 123.242 121.223 -0.170 0.000 2.410 33 L HA 0.201 4.541 4.340 0.000 0.000 0.273 33 L C 0.194 177.082 176.870 0.029 0.000 1.144 33 L CA 0.201 55.006 54.840 -0.058 0.000 0.863 33 L CB 0.077 42.136 42.059 -0.000 0.000 1.140 33 L HN 0.408 nan 8.230 nan 0.000 0.463 34 S N 3.429 119.181 115.700 0.086 0.000 2.627 34 S HA 0.612 5.082 4.470 0.000 0.000 0.283 34 S C -0.957 173.788 174.600 0.241 0.000 1.127 34 S CA -0.740 57.537 58.200 0.129 0.000 0.863 34 S CB 1.688 64.936 63.200 0.079 0.000 1.121 34 S HN 0.799 nan 8.310 nan 0.000 0.479 35 H N 1.066 120.205 119.070 0.115 0.000 3.059 35 H HA 0.486 5.042 4.556 0.001 0.000 0.302 35 H C -3.410 171.976 175.328 0.098 0.000 1.264 35 H CA -1.684 54.454 56.048 0.150 0.000 1.615 35 H CB 1.042 30.908 29.762 0.173 0.000 1.795 35 H HN 0.400 nan 8.280 nan 0.000 0.556 36 P HA 0.527 nan 4.420 nan 0.000 0.274 36 P C 0.304 177.808 177.300 0.339 0.000 1.237 36 P CA 0.649 63.889 63.100 0.232 0.000 0.793 36 P CB 1.340 33.124 31.700 0.140 0.000 0.977 37 G N 1.181 110.101 108.800 0.200 0.000 2.334 37 G HA2 -0.031 3.929 3.960 0.000 0.000 0.315 37 G HA3 -0.031 3.929 3.960 0.000 0.000 0.315 37 G C -0.741 174.213 174.900 0.090 0.000 1.284 37 G CA -0.535 44.678 45.100 0.188 0.000 0.985 37 G HN 0.471 nan 8.290 nan 0.000 0.504 38 N N -0.898 117.842 118.700 0.067 0.000 2.142 38 N HA 0.291 5.032 4.740 0.000 0.000 0.233 38 N C -0.223 175.289 175.510 0.002 0.000 1.335 38 N CA -0.283 52.775 53.050 0.013 0.000 0.837 38 N CB 1.060 39.556 38.487 0.016 0.000 1.238 38 N HN 0.409 nan 8.380 nan 0.000 0.501 39 L N 2.511 123.750 121.223 0.027 0.000 2.275 39 L HA 0.517 4.857 4.340 0.000 0.000 0.288 39 L C -1.977 174.883 176.870 -0.018 0.000 1.046 39 L CA -1.845 53.013 54.840 0.029 0.000 0.805 39 L CB 0.974 43.079 42.059 0.077 0.000 1.193 39 L HN -0.122 nan 8.230 nan 0.000 0.426 40 P HA 0.026 nan 4.420 nan 0.000 0.271 40 P C 0.171 177.479 177.300 0.013 0.000 1.244 40 P CA -0.355 62.732 63.100 -0.021 0.000 0.793 40 P CB 1.038 32.733 31.700 -0.007 0.000 0.984 41 K N 0.874 121.280 120.400 0.011 0.000 2.020 41 K HA -0.185 4.135 4.320 0.000 0.000 0.212 41 K C 1.637 178.277 176.600 0.068 0.000 1.050 41 K CA 2.124 58.435 56.287 0.041 0.000 0.929 41 K CB -0.551 31.960 32.500 0.018 0.000 0.714 41 K HN 0.584 nan 8.250 nan 0.000 0.443 42 N N 0.391 119.122 118.700 0.052 0.000 2.609 42 N HA -0.092 4.648 4.740 0.000 0.000 0.190 42 N C 1.299 176.854 175.510 0.075 0.000 1.157 42 N CA 0.797 53.888 53.050 0.068 0.000 0.918 42 N CB 0.039 38.550 38.487 0.038 0.000 0.978 42 N HN 0.030 nan 8.380 nan 0.000 0.448 43 V N -0.445 119.513 119.914 0.074 0.000 3.444 43 V HA 0.255 4.375 4.120 0.000 0.000 0.210 43 V C 0.410 176.576 176.094 0.120 0.000 1.217 43 V CA 0.213 62.561 62.300 0.080 0.000 1.302 43 V CB -0.059 31.797 31.823 0.054 0.000 1.341 43 V HN 0.199 nan 8.190 nan 0.000 0.522 44 M N 1.786 121.445 119.600 0.098 0.000 2.634 44 M HA 0.626 5.107 4.480 0.000 0.000 0.211 44 M C -0.094 176.208 176.300 0.003 0.000 1.019 44 M CA -0.318 55.016 55.300 0.057 0.000 0.834 44 M CB 0.186 32.763 32.600 -0.038 0.000 1.376 44 M HN 0.281 nan 8.290 nan 0.000 0.465 45 G N 1.683 110.530 108.800 0.079 0.000 2.356 45 G HA2 0.534 4.495 3.960 0.000 0.000 0.298 45 G HA3 0.534 4.495 3.960 0.000 0.000 0.298 45 G C -0.890 174.067 174.900 0.096 0.000 1.145 45 G CA -0.289 44.866 45.100 0.091 0.000 0.850 45 G HN 0.634 nan 8.290 nan 0.000 0.487 46 H N 0.566 119.789 119.070 0.256 0.000 2.771 46 H HA 0.543 5.099 4.556 0.001 0.000 0.367 46 H C 0.125 175.594 175.328 0.236 0.000 1.172 46 H CA -0.698 55.474 56.048 0.207 0.000 1.186 46 H CB 2.585 32.424 29.762 0.128 0.000 1.790 46 H HN 0.719 nan 8.280 nan 0.000 0.556 47 N N -0.241 118.708 118.700 0.414 0.000 3.364 47 N HA 0.189 4.929 4.740 0.000 0.000 0.294 47 N C -1.883 173.927 175.510 0.500 0.000 1.562 47 N CA -0.881 52.389 53.050 0.366 0.000 0.862 47 N CB 1.965 40.604 38.487 0.253 0.000 1.691 47 N HN 0.724 nan 8.380 nan 0.000 0.572 48 W N 0.768 122.153 121.300 0.142 0.000 3.473 48 W HA 0.615 5.275 4.660 0.000 0.000 0.324 48 W C -2.143 174.322 176.519 -0.089 0.000 1.099 48 W CA -0.327 57.050 57.345 0.054 0.000 1.277 48 W CB 0.886 30.343 29.460 -0.004 0.000 1.216 48 W HN 0.437 nan 8.180 nan 0.000 0.423 49 V N 6.081 125.617 119.914 -0.630 0.000 2.919 49 V HA 0.679 4.799 4.120 0.000 0.000 0.316 49 V C -1.018 174.390 176.094 -1.144 0.000 1.077 49 V CA -0.999 60.840 62.300 -0.767 0.000 0.977 49 V CB 1.874 33.208 31.823 -0.815 0.000 1.039 49 V HN 0.412 nan 8.190 nan 0.000 0.441 50 L N 2.368 123.188 121.223 -0.673 0.000 2.393 50 L HA 0.987 5.327 4.340 0.000 0.000 0.260 50 L C -0.513 176.303 176.870 -0.090 0.000 1.002 50 L CA 0.345 54.909 54.840 -0.460 0.000 0.818 50 L CB 2.287 44.005 42.059 -0.568 0.000 1.369 50 L HN 1.038 nan 8.230 nan 0.000 0.412 51 S N -0.511 115.251 115.700 0.105 0.000 2.718 51 S HA 0.304 4.775 4.470 0.000 0.000 0.271 51 S C -0.895 173.857 174.600 0.254 0.000 0.999 51 S CA -0.519 57.804 58.200 0.205 0.000 0.899 51 S CB -0.261 63.080 63.200 0.236 0.000 1.148 51 S HN 1.051 nan 8.310 nan 0.000 0.463 52 T N -0.392 114.266 114.554 0.173 0.000 2.853 52 T HA 0.552 4.903 4.350 0.000 0.000 0.298 52 T C 1.669 176.353 174.700 -0.027 0.000 0.978 52 T CA -0.167 61.940 62.100 0.011 0.000 1.152 52 T CB 0.764 69.618 68.868 -0.024 0.000 0.914 52 T HN 1.703 nan 8.240 nan 0.000 0.539 53 A N 3.147 125.919 122.820 -0.079 0.000 2.084 53 A HA 0.049 4.370 4.320 0.000 0.000 0.221 53 A C 2.547 180.063 177.584 -0.113 0.000 1.161 53 A CA 1.740 53.709 52.037 -0.114 0.000 0.653 53 A CB -1.256 17.674 19.000 -0.117 0.000 0.802 53 A HN 1.210 nan 8.150 nan 0.000 0.457 54 A N -0.162 122.603 122.820 -0.091 0.000 1.858 54 A HA -0.175 4.145 4.320 0.000 0.000 0.216 54 A C 1.807 179.354 177.584 -0.063 0.000 1.190 54 A CA 1.735 53.727 52.037 -0.074 0.000 0.617 54 A CB -0.429 18.534 19.000 -0.062 0.000 0.827 54 A HN 0.476 nan 8.150 nan 0.000 0.443 55 D N -1.121 119.253 120.400 -0.043 0.000 2.289 55 D HA -0.032 4.608 4.640 0.000 0.000 0.207 55 D C 1.778 178.051 176.300 -0.046 0.000 0.966 55 D CA 0.630 54.618 54.000 -0.020 0.000 0.868 55 D CB -0.185 40.629 40.800 0.023 0.000 0.943 55 D HN 0.492 nan 8.370 nan 0.000 0.514 56 M N 0.725 120.251 119.600 -0.123 0.000 2.405 56 M HA -0.394 4.086 4.480 0.000 0.000 0.256 56 M C 2.116 178.247 176.300 -0.282 0.000 1.067 56 M CA 1.937 57.036 55.300 -0.335 0.000 1.073 56 M CB -0.054 32.188 32.600 -0.598 0.000 1.273 56 M HN -0.148 nan 8.290 nan 0.000 0.443 57 Q N -0.122 119.551 119.800 -0.211 0.000 2.234 57 Q HA -0.086 4.255 4.340 0.000 0.000 0.206 57 Q C 1.722 177.684 176.000 -0.063 0.000 0.980 57 Q CA 2.010 57.730 55.803 -0.138 0.000 0.869 57 Q CB -0.778 27.891 28.738 -0.116 0.000 0.912 57 Q HN 0.744 nan 8.270 nan 0.000 0.436 58 G N -0.775 108.002 108.800 -0.037 0.000 2.453 58 G HA2 -0.229 3.731 3.960 0.000 0.000 0.215 58 G HA3 -0.229 3.731 3.960 0.000 0.000 0.215 58 G C 1.408 176.331 174.900 0.039 0.000 1.201 58 G CA 1.067 46.169 45.100 0.004 0.000 0.784 58 G HN 0.289 nan 8.290 nan 0.000 0.545 59 V N 0.698 120.662 119.914 0.083 0.000 2.217 59 V HA -0.270 3.851 4.120 0.000 0.000 0.248 59 V C 2.961 179.140 176.094 0.142 0.000 1.050 59 V CA 1.980 64.377 62.300 0.162 0.000 1.007 59 V CB -1.132 30.907 31.823 0.360 0.000 0.639 59 V HN 0.238 nan 8.190 nan 0.000 0.452 60 V N -0.022 119.977 119.914 0.142 0.000 2.233 60 V HA -0.418 3.702 4.120 0.000 0.000 0.256 60 V C 2.522 178.640 176.094 0.041 0.000 1.069 60 V CA 3.056 65.408 62.300 0.087 0.000 1.054 60 V CB -1.402 30.423 31.823 0.002 0.000 0.664 60 V HN 0.739 nan 8.190 nan 0.000 0.453 61 T N -0.429 114.134 114.554 0.015 0.000 2.580 61 T HA -0.248 4.102 4.350 0.000 0.000 0.265 61 T C 1.654 176.369 174.700 0.025 0.000 1.063 61 T CA 1.890 63.995 62.100 0.008 0.000 1.170 61 T CB -0.553 68.315 68.868 -0.000 0.000 0.863 61 T HN 0.559 nan 8.240 nan 0.000 0.418 62 D N 0.907 121.329 120.400 0.036 0.000 2.092 62 D HA -0.085 4.556 4.640 0.000 0.000 0.193 62 D C 2.441 178.776 176.300 0.059 0.000 0.994 62 D CA 1.484 55.510 54.000 0.043 0.000 0.828 62 D CB -0.941 39.884 40.800 0.040 0.000 0.963 62 D HN 0.479 nan 8.370 nan 0.000 0.450 63 G N 1.397 110.242 108.800 0.075 0.000 2.599 63 G HA2 -0.368 3.592 3.960 0.000 0.000 0.219 63 G HA3 -0.368 3.592 3.960 0.000 0.000 0.219 63 G C 1.634 176.618 174.900 0.140 0.000 1.193 63 G CA 1.424 46.587 45.100 0.105 0.000 0.778 63 G HN 0.233 nan 8.290 nan 0.000 0.589 64 M N 0.902 120.548 119.600 0.075 0.000 2.110 64 M HA -0.104 4.376 4.480 0.000 0.000 0.257 64 M C 2.506 178.859 176.300 0.088 0.000 1.071 64 M CA 2.263 57.582 55.300 0.032 0.000 1.096 64 M CB -0.180 32.407 32.600 -0.023 0.000 1.300 64 M HN 0.249 nan 8.290 nan 0.000 0.411 65 A N -1.214 121.644 122.820 0.063 0.000 2.258 65 A HA 0.052 4.373 4.320 0.000 0.000 0.206 65 A C 1.551 179.175 177.584 0.067 0.000 1.222 65 A CA 1.160 53.232 52.037 0.057 0.000 0.822 65 A CB -0.503 18.518 19.000 0.035 0.000 0.804 65 A HN 0.567 nan 8.150 nan 0.000 0.483 66 S N -0.949 114.809 115.700 0.097 0.000 2.559 66 S HA 0.457 4.927 4.470 0.000 0.000 0.226 66 S C 0.940 175.564 174.600 0.040 0.000 1.000 66 S CA 0.357 58.594 58.200 0.062 0.000 0.948 66 S CB 0.141 63.367 63.200 0.043 0.000 0.870 66 S HN 1.581 nan 8.310 nan 0.000 0.497 67 G N 1.742 110.600 108.800 0.097 0.000 2.880 67 G HA2 -0.206 3.754 3.960 0.000 0.000 0.617 67 G HA3 -0.206 3.754 3.960 0.000 0.000 0.617 67 G C 0.220 174.886 174.900 -0.390 0.000 1.493 67 G CA -0.159 44.937 45.100 -0.007 0.000 0.916 67 G HN 0.413 nan 8.290 nan 0.000 0.553 68 L N 0.519 121.381 121.223 -0.602 0.000 2.275 68 L HA 0.057 4.397 4.340 0.000 0.000 0.215 68 L C 2.474 179.109 176.870 -0.391 0.000 1.119 68 L CA 2.847 57.206 54.840 -0.802 0.000 0.790 68 L CB -0.610 41.150 42.059 -0.498 0.000 0.919 68 L HN 0.819 nan 8.230 nan 0.000 0.443 69 D N -0.800 119.456 120.400 -0.239 0.000 2.317 69 D HA -0.178 4.462 4.640 0.000 0.000 0.211 69 D C 0.739 176.970 176.300 -0.114 0.000 0.966 69 D CA 0.742 54.662 54.000 -0.134 0.000 0.876 69 D CB -0.001 40.749 40.800 -0.084 0.000 0.927 69 D HN 0.429 nan 8.370 nan 0.000 0.519 70 K N 0.585 120.899 120.400 -0.144 0.000 2.792 70 K HA 0.073 4.393 4.320 0.000 0.000 0.207 70 K C -0.624 175.904 176.600 -0.119 0.000 1.103 70 K CA -0.453 55.777 56.287 -0.095 0.000 1.048 70 K CB 0.792 33.262 32.500 -0.050 0.000 0.777 70 K HN -0.207 nan 8.250 nan 0.000 0.468 71 D N 0.993 121.286 120.400 -0.179 0.000 2.782 71 D HA -0.225 4.415 4.640 0.000 0.000 0.231 71 D C -0.813 175.454 176.300 -0.054 0.000 1.163 71 D CA 1.110 55.014 54.000 -0.160 0.000 0.680 71 D CB -1.124 39.627 40.800 -0.081 0.000 1.062 71 D HN 0.388 nan 8.370 nan 0.000 0.425 72 Y N -2.792 117.486 120.300 -0.037 0.000 3.168 72 Y HA -0.242 4.309 4.550 0.000 0.000 0.207 72 Y C 0.337 176.213 175.900 -0.040 0.000 1.280 72 Y CA 0.512 58.593 58.100 -0.031 0.000 1.235 72 Y CB -1.640 36.803 38.460 -0.028 0.000 1.370 72 Y HN 0.315 nan 8.280 nan 0.000 0.537 73 L N 0.026 121.278 121.223 0.049 0.000 2.639 73 L HA 0.256 4.596 4.340 0.000 0.000 0.264 73 L C 0.051 176.908 176.870 -0.022 0.000 0.948 73 L CA -0.819 54.007 54.840 -0.023 0.000 0.912 73 L CB 1.789 43.746 42.059 -0.169 0.000 1.294 73 L HN 0.080 nan 8.230 nan 0.000 0.412 74 K N 4.145 124.551 120.400 0.010 0.000 2.561 74 K HA 0.094 4.414 4.320 0.000 0.000 0.280 74 K C -2.179 174.428 176.600 0.012 0.000 0.975 74 K CA -0.912 55.386 56.287 0.017 0.000 1.024 74 K CB 0.591 33.109 32.500 0.031 0.000 0.883 74 K HN 0.173 nan 8.250 nan 0.000 0.496 75 P HA 0.031 nan 4.420 nan 0.000 0.271 75 P C -1.322 176.003 177.300 0.041 0.000 1.220 75 P CA 0.117 63.234 63.100 0.028 0.000 0.768 75 P CB 0.378 32.092 31.700 0.023 0.000 0.848 76 D N 0.414 120.850 120.400 0.061 0.000 3.205 76 D HA -0.181 4.459 4.640 0.000 0.000 0.227 76 D C -0.431 175.906 176.300 0.062 0.000 1.171 76 D CA 1.122 55.162 54.000 0.067 0.000 0.929 76 D CB -1.126 39.707 40.800 0.054 0.000 0.900 76 D HN 0.432 nan 8.370 nan 0.000 0.404 77 D N 0.226 120.672 120.400 0.077 0.000 2.443 77 D HA 0.196 4.837 4.640 0.000 0.000 0.221 77 D C 1.096 177.442 176.300 0.077 0.000 1.097 77 D CA -0.446 53.597 54.000 0.071 0.000 0.865 77 D CB 0.676 41.517 40.800 0.069 0.000 1.034 77 D HN 0.091 nan 8.370 nan 0.000 0.511 78 S N 3.131 118.868 115.700 0.063 0.000 2.493 78 S HA -0.166 4.304 4.470 0.000 0.000 0.243 78 S C 1.600 176.239 174.600 0.065 0.000 0.991 78 S CA 0.652 58.888 58.200 0.060 0.000 0.957 78 S CB 0.046 63.276 63.200 0.049 0.000 0.756 78 S HN 0.465 nan 8.310 nan 0.000 0.521 79 R N 0.554 121.097 120.500 0.072 0.000 2.173 79 R HA 0.201 4.542 4.340 0.000 0.000 0.208 79 R C -0.113 176.241 176.300 0.090 0.000 1.035 79 R CA 0.221 56.370 56.100 0.082 0.000 1.004 79 R CB -0.022 30.329 30.300 0.084 0.000 0.917 79 R HN 0.263 nan 8.270 nan 0.000 0.462 80 V N 2.094 122.062 119.914 0.089 0.000 2.415 80 V HA 0.023 4.143 4.120 0.000 0.000 0.267 80 V C 1.351 177.487 176.094 0.069 0.000 1.042 80 V CA 0.292 62.644 62.300 0.087 0.000 1.000 80 V CB 0.903 32.800 31.823 0.124 0.000 1.015 80 V HN 0.211 nan 8.190 nan 0.000 0.478 81 I N 3.307 123.886 120.570 0.015 0.000 2.315 81 I HA 0.142 4.312 4.170 0.000 0.000 0.233 81 I C 1.582 177.683 176.117 -0.026 0.000 1.067 81 I CA 1.166 62.453 61.300 -0.021 0.000 1.376 81 I CB 0.114 38.062 38.000 -0.085 0.000 1.143 81 I HN 0.709 nan 8.210 nan 0.000 0.421 82 A N -0.420 122.339 122.820 -0.102 0.000 2.420 82 A HA 0.616 4.936 4.320 0.000 0.000 0.291 82 A C -1.024 176.633 177.584 0.121 0.000 1.228 82 A CA 0.095 52.133 52.037 0.002 0.000 0.933 82 A CB 0.591 19.564 19.000 -0.045 0.000 1.428 82 A HN 0.681 nan 8.150 nan 0.000 0.493 83 H N -2.952 116.235 119.070 0.195 0.000 2.836 83 H HA 0.389 4.945 4.556 0.000 0.000 0.271 83 H C -0.741 174.706 175.328 0.199 0.000 1.207 83 H CA -0.153 55.995 56.048 0.167 0.000 1.785 83 H CB -0.625 29.170 29.762 0.054 0.000 2.000 83 H HN 1.095 nan 8.280 nan 0.000 0.490 84 T N 0.431 115.261 114.554 0.461 0.000 2.892 84 T HA 0.670 5.020 4.350 0.000 0.000 0.280 84 T C -0.244 174.676 174.700 0.367 0.000 1.004 84 T CA -0.870 61.419 62.100 0.315 0.000 0.950 84 T CB 1.030 70.018 68.868 0.199 0.000 1.309 84 T HN 0.785 nan 8.240 nan 0.000 0.592 85 K N 0.721 121.259 120.400 0.230 0.000 2.166 85 K HA 0.563 4.883 4.320 0.000 0.000 0.245 85 K C -0.443 176.239 176.600 0.135 0.000 0.967 85 K CA -1.065 55.315 56.287 0.154 0.000 0.863 85 K CB 1.160 33.729 32.500 0.115 0.000 1.107 85 K HN 0.578 nan 8.250 nan 0.000 0.436 86 L N 1.956 123.237 121.223 0.097 0.000 2.483 86 L HA 0.250 4.590 4.340 0.000 0.000 0.276 86 L C -0.186 176.752 176.870 0.112 0.000 1.213 86 L CA 0.232 55.145 54.840 0.121 0.000 0.843 86 L CB 0.016 42.122 42.059 0.077 0.000 1.107 86 L HN 0.728 nan 8.230 nan 0.000 0.487 87 I N 0.931 121.593 120.570 0.153 0.000 2.722 87 I HA 0.807 4.977 4.170 0.000 0.000 0.295 87 I C 0.055 176.254 176.117 0.137 0.000 1.161 87 I CA -0.566 60.811 61.300 0.128 0.000 1.032 87 I CB 1.722 39.812 38.000 0.150 0.000 1.244 87 I HN 0.654 nan 8.210 nan 0.000 0.421 88 G N 2.510 111.315 108.800 0.007 0.000 2.537 88 G HA2 0.573 4.534 3.960 0.000 0.000 0.297 88 G HA3 0.573 4.534 3.960 0.000 0.000 0.297 88 G C -0.270 174.317 174.900 -0.522 0.000 1.310 88 G CA -0.434 44.573 45.100 -0.155 0.000 1.027 88 G HN 0.945 nan 8.290 nan 0.000 0.505 89 S N -1.586 113.576 115.700 -0.897 0.000 2.579 89 S HA 0.406 4.876 4.470 0.000 0.000 0.275 89 S C 1.508 175.926 174.600 -0.304 0.000 1.345 89 S CA 0.510 58.170 58.200 -0.901 0.000 1.031 89 S CB 0.944 63.814 63.200 -0.550 0.000 0.892 89 S HN 2.321 nan 8.310 nan 0.000 0.529 90 G N 0.338 109.055 108.800 -0.138 0.000 2.205 90 G HA2 -0.281 3.679 3.960 0.000 0.000 0.269 90 G HA3 -0.281 3.679 3.960 0.000 0.000 0.269 90 G C 0.056 174.932 174.900 -0.040 0.000 0.977 90 G CA 0.870 45.940 45.100 -0.050 0.000 0.652 90 G HN 0.824 nan 8.290 nan 0.000 0.539 91 E N -0.771 119.398 120.200 -0.052 0.000 2.561 91 E HA 0.729 5.079 4.350 0.000 0.000 0.254 91 E C 0.197 176.810 176.600 0.021 0.000 1.213 91 E CA -0.522 55.867 56.400 -0.018 0.000 0.995 91 E CB 0.940 30.628 29.700 -0.021 0.000 1.233 91 E HN 0.157 nan 8.360 nan 0.000 0.556 92 K N -0.178 120.238 120.400 0.026 0.000 2.571 92 K HA 0.365 4.685 4.320 0.000 0.000 0.289 92 K C -2.219 174.398 176.600 0.029 0.000 1.028 92 K CA -0.466 55.839 56.287 0.031 0.000 0.895 92 K CB 1.889 34.395 32.500 0.009 0.000 1.534 92 K HN 0.358 nan 8.250 nan 0.000 0.421 93 D N -0.498 119.910 120.400 0.013 0.000 2.785 93 D HA 0.359 4.999 4.640 0.000 0.000 0.239 93 D C -1.822 174.453 176.300 -0.042 0.000 1.142 93 D CA -0.172 53.830 54.000 0.004 0.000 0.734 93 D CB 1.456 42.282 40.800 0.042 0.000 1.820 93 D HN 0.426 nan 8.370 nan 0.000 0.461 94 S N 0.472 116.137 115.700 -0.059 0.000 2.599 94 S HA 0.884 5.355 4.470 0.000 0.000 0.294 94 S C -1.310 173.236 174.600 -0.091 0.000 1.094 94 S CA -0.761 57.371 58.200 -0.114 0.000 0.931 94 S CB 2.163 65.288 63.200 -0.124 0.000 1.093 94 S HN 0.488 nan 8.310 nan 0.000 0.488 95 V N 1.518 121.351 119.914 -0.134 0.000 2.932 95 V HA 0.736 4.857 4.120 0.000 0.000 0.307 95 V C -1.297 174.764 176.094 -0.056 0.000 1.147 95 V CA -0.093 62.169 62.300 -0.063 0.000 0.951 95 V CB 2.424 34.249 31.823 0.002 0.000 1.031 95 V HN 0.951 nan 8.190 nan 0.000 0.426 96 T N 6.619 121.177 114.554 0.008 0.000 2.876 96 T HA 0.858 5.208 4.350 0.000 0.000 0.289 96 T C -1.133 173.650 174.700 0.138 0.000 1.014 96 T CA -0.199 61.887 62.100 -0.024 0.000 0.986 96 T CB 1.347 70.152 68.868 -0.104 0.000 1.021 96 T HN 0.879 nan 8.240 nan 0.000 0.458 97 F N -0.758 119.192 119.950 0.000 0.000 2.668 97 F HA 0.633 5.160 4.527 0.000 0.000 0.309 97 F C -1.377 174.447 175.800 0.040 0.000 1.117 97 F CA -1.306 56.711 58.000 0.029 0.000 0.951 97 F CB 1.012 40.051 39.000 0.066 0.000 1.323 97 F HN 0.248 nan 8.300 nan 0.000 0.451 98 D N 2.115 122.551 120.400 0.060 0.000 2.295 98 D HA 0.241 4.882 4.640 0.000 0.000 0.248 98 D C 1.291 177.602 176.300 0.018 0.000 1.154 98 D CA -0.061 53.926 54.000 -0.022 0.000 0.857 98 D CB 2.389 43.196 40.800 0.012 0.000 1.117 98 D HN 0.510 nan 8.370 nan 0.000 0.468 99 V N 2.650 122.505 119.914 -0.098 0.000 2.453 99 V HA -0.273 3.848 4.120 0.000 0.000 0.252 99 V C 2.256 178.360 176.094 0.016 0.000 1.068 99 V CA 2.026 64.299 62.300 -0.045 0.000 1.070 99 V CB -0.659 31.112 31.823 -0.086 0.000 0.664 99 V HN 0.585 nan 8.190 nan 0.000 0.461 100 S N -0.306 115.404 115.700 0.016 0.000 2.595 100 S HA -0.103 4.368 4.470 0.000 0.000 0.235 100 S C 1.508 176.138 174.600 0.051 0.000 0.974 100 S CA 0.787 59.004 58.200 0.029 0.000 0.942 100 S CB -0.423 62.789 63.200 0.021 0.000 0.766 100 S HN 0.696 nan 8.310 nan 0.000 0.536 101 K N 0.578 121.024 120.400 0.077 0.000 2.393 101 K HA 0.279 4.600 4.320 0.000 0.000 0.193 101 K C -0.210 176.415 176.600 0.043 0.000 1.026 101 K CA 0.197 56.534 56.287 0.083 0.000 1.064 101 K CB 0.060 32.636 32.500 0.126 0.000 0.833 101 K HN 0.402 nan 8.250 nan 0.000 0.521 102 L N 2.198 123.419 121.223 -0.003 0.000 2.283 102 L HA 0.308 4.648 4.340 0.000 0.000 0.281 102 L C -0.290 176.625 176.870 0.074 0.000 1.033 102 L CA -0.741 54.027 54.840 -0.121 0.000 0.848 102 L CB 0.968 42.857 42.059 -0.282 0.000 1.226 102 L HN -0.081 nan 8.230 nan 0.000 0.429 103 K N 2.304 122.836 120.400 0.219 0.000 2.368 103 K HA 0.073 4.393 4.320 0.000 0.000 0.282 103 K C 0.147 176.882 176.600 0.226 0.000 1.035 103 K CA -0.475 55.932 56.287 0.200 0.000 0.973 103 K CB 0.776 33.387 32.500 0.184 0.000 0.957 103 K HN 0.356 nan 8.250 nan 0.000 0.474 104 E N 2.734 123.012 120.200 0.130 0.000 2.558 104 E HA 0.001 4.351 4.350 0.000 0.000 0.255 104 E C -0.037 176.610 176.600 0.078 0.000 0.968 104 E CA 1.612 58.071 56.400 0.099 0.000 0.939 104 E CB 0.053 29.788 29.700 0.058 0.000 0.921 104 E HN 0.729 nan 8.360 nan 0.000 0.477 105 G N 3.846 112.692 108.800 0.078 0.000 2.342 105 G HA2 -0.297 3.663 3.960 0.000 0.000 0.267 105 G HA3 -0.297 3.663 3.960 0.000 0.000 0.267 105 G C -0.141 174.738 174.900 -0.035 0.000 0.922 105 G CA 0.766 45.881 45.100 0.026 0.000 1.342 105 G HN 0.557 nan 8.290 nan 0.000 0.430 106 E N -0.064 120.067 120.200 -0.115 0.000 2.433 106 E HA 0.383 4.734 4.350 0.000 0.000 0.273 106 E C -0.201 176.042 176.600 -0.594 0.000 0.950 106 E CA -0.906 55.255 56.400 -0.398 0.000 0.796 106 E CB 1.097 30.523 29.700 -0.456 0.000 1.330 106 E HN 0.351 nan 8.360 nan 0.000 0.455 107 Q N 2.012 121.462 119.800 -0.583 0.000 2.361 107 Q HA 0.208 4.548 4.340 0.000 0.000 0.250 107 Q C -1.288 174.480 176.000 -0.386 0.000 1.023 107 Q CA 0.007 55.597 55.803 -0.354 0.000 0.915 107 Q CB 0.486 29.103 28.738 -0.202 0.000 1.238 107 Q HN 0.299 nan 8.270 nan 0.000 0.451 108 Y N 2.055 122.355 120.300 0.000 0.000 2.352 108 Y HA 0.447 4.997 4.550 0.000 0.000 0.339 108 Y C 0.240 176.148 175.900 0.013 0.000 0.992 108 Y CA -0.565 57.541 58.100 0.010 0.000 1.100 108 Y CB 1.282 39.754 38.460 0.020 0.000 1.192 108 Y HN 0.410 nan 8.280 nan 0.000 0.458 109 M N 4.791 124.502 119.600 0.186 0.000 2.518 109 M HA 0.392 4.872 4.480 0.000 0.000 0.300 109 M C -0.995 175.439 176.300 0.223 0.000 1.175 109 M CA -0.860 54.502 55.300 0.105 0.000 0.890 109 M CB 2.173 34.770 32.600 -0.004 0.000 1.710 109 M HN 0.616 nan 8.290 nan 0.000 0.453 110 F N 1.468 121.417 119.950 -0.002 0.000 2.483 110 F HA 0.979 5.506 4.527 0.000 0.000 0.329 110 F C -1.049 174.816 175.800 0.108 0.000 1.064 110 F CA -1.163 56.636 58.000 -0.334 0.000 0.986 110 F CB 1.220 39.719 39.000 -0.834 0.000 1.218 110 F HN 0.499 nan 8.300 nan 0.000 0.484 111 F N 0.155 120.130 119.950 0.042 0.000 2.735 111 F HA 0.370 4.897 4.527 0.000 0.000 0.316 111 F C -1.116 174.912 175.800 0.379 0.000 1.093 111 F CA -2.055 56.143 58.000 0.330 0.000 0.989 111 F CB -0.654 38.389 39.000 0.071 0.000 1.246 111 F HN 0.936 nan 8.300 nan 0.000 0.463 112 C N 2.454 122.075 119.300 0.536 0.000 2.652 112 C HA 0.578 5.039 4.460 0.000 0.000 0.412 112 C C 1.680 176.836 174.990 0.276 0.000 1.294 112 C CA 0.927 60.125 59.018 0.300 0.000 2.127 112 C CB 0.637 28.481 27.740 0.173 0.000 2.691 112 C HN 1.169 nan 8.230 nan 0.000 0.615 113 T N 1.964 116.630 114.554 0.187 0.000 3.054 113 T HA 0.358 4.709 4.350 0.000 0.000 0.255 113 T C 0.546 175.209 174.700 -0.061 0.000 1.035 113 T CA 0.462 62.649 62.100 0.144 0.000 0.941 113 T CB -0.199 68.760 68.868 0.151 0.000 1.026 113 T HN 1.178 nan 8.240 nan 0.000 0.533 114 A N 3.064 125.781 122.820 -0.172 0.000 2.520 114 A HA 0.491 4.811 4.320 0.000 0.000 0.245 114 A C -2.388 174.796 177.584 -0.668 0.000 1.072 114 A CA -1.268 50.334 52.037 -0.725 0.000 0.761 114 A CB -0.384 18.212 19.000 -0.673 0.000 1.004 114 A HN 0.201 nan 8.150 nan 0.000 0.499 115 P HA 0.115 nan 4.420 nan 0.000 0.258 115 P C 0.924 178.130 177.300 -0.157 0.000 1.172 115 P CA 2.282 65.165 63.100 -0.361 0.000 0.762 115 P CB 0.278 31.777 31.700 -0.335 0.000 0.764 116 G N 2.592 111.365 108.800 -0.046 0.000 2.246 116 G HA2 -0.280 3.681 3.960 0.000 0.000 0.273 116 G HA3 -0.280 3.681 3.960 0.000 0.000 0.273 116 G C 0.583 175.583 174.900 0.166 0.000 1.055 116 G CA 0.013 45.139 45.100 0.044 0.000 0.851 116 G HN 0.756 nan 8.290 nan 0.000 0.500 117 H N -0.998 118.042 119.070 -0.051 0.000 3.091 117 H HA 0.044 4.600 4.556 0.001 0.000 0.249 117 H C 2.707 178.020 175.328 -0.025 0.000 0.985 117 H CA 0.577 56.605 56.048 -0.033 0.000 1.177 117 H CB 0.323 30.077 29.762 -0.014 0.000 1.456 117 H HN 0.590 nan 8.280 nan 0.000 0.467 118 S N 2.120 117.893 115.700 0.122 0.000 2.521 118 S HA -0.349 4.121 4.470 0.000 0.000 0.246 118 S C 2.345 176.959 174.600 0.024 0.000 1.059 118 S CA 1.626 59.874 58.200 0.079 0.000 1.302 118 S CB -1.002 62.211 63.200 0.022 0.000 1.216 118 S HN 0.490 nan 8.310 nan 0.000 0.421 119 A N 2.595 125.410 122.820 -0.009 0.000 1.670 119 A HA -0.290 4.030 4.320 0.000 0.000 0.312 119 A C 2.355 179.923 177.584 -0.027 0.000 3.495 119 A CA 3.361 55.383 52.037 -0.026 0.000 0.917 119 A CB -1.741 17.246 19.000 -0.022 0.000 0.783 119 A HN 1.547 nan 8.150 nan 0.000 0.530 120 L N -4.562 116.645 121.223 -0.026 0.000 2.808 120 L HA 0.524 4.864 4.340 0.000 0.000 0.246 120 L C 0.631 177.493 176.870 -0.013 0.000 1.153 120 L CA -0.177 54.648 54.840 -0.025 0.000 0.956 120 L CB 0.213 42.253 42.059 -0.032 0.000 1.270 120 L HN 0.335 nan 8.230 nan 0.000 0.528 121 M N 3.259 122.851 119.600 -0.013 0.000 2.741 121 M HA 0.415 4.896 4.480 0.000 0.000 0.283 121 M C -0.795 175.689 176.300 0.307 0.000 1.176 121 M CA 0.016 55.299 55.300 -0.028 0.000 1.139 121 M CB 0.616 32.936 32.600 -0.467 0.000 1.234 121 M HN 0.263 nan 8.290 nan 0.000 0.497 122 K N 0.255 120.806 120.400 0.251 0.000 2.522 122 K HA 0.974 5.294 4.320 0.000 0.000 0.275 122 K C -0.901 175.449 176.600 -0.416 0.000 1.006 122 K CA -0.988 55.292 56.287 -0.011 0.000 0.890 122 K CB 2.545 35.011 32.500 -0.055 0.000 1.475 122 K HN 0.405 nan 8.250 nan 0.000 0.441 123 G N 0.024 108.372 108.800 -0.753 0.000 2.523 123 G HA2 0.476 4.436 3.960 0.000 0.000 0.291 123 G HA3 0.476 4.436 3.960 0.000 0.000 0.291 123 G C -1.603 172.994 174.900 -0.504 0.000 1.450 123 G CA -0.685 43.807 45.100 -1.015 0.000 0.790 123 G HN 0.754 nan 8.290 nan 0.000 0.496 124 T N -1.428 113.001 114.554 -0.208 0.000 2.792 124 T HA 0.646 4.996 4.350 0.000 0.000 0.280 124 T C -0.757 174.037 174.700 0.157 0.000 0.990 124 T CA -0.573 61.524 62.100 -0.004 0.000 0.960 124 T CB 1.863 70.733 68.868 0.003 0.000 0.939 124 T HN 0.592 nan 8.240 nan 0.000 0.439 125 L N 3.431 124.779 121.223 0.209 0.000 2.262 125 L HA 0.576 4.916 4.340 0.000 0.000 0.288 125 L C 0.227 177.203 176.870 0.177 0.000 1.035 125 L CA -0.049 54.928 54.840 0.228 0.000 0.820 125 L CB 1.421 43.624 42.059 0.240 0.000 1.204 125 L HN 0.959 nan 8.230 nan 0.000 0.424 126 T N 5.783 120.404 114.554 0.112 0.000 2.758 126 T HA 0.298 4.648 4.350 0.000 0.000 0.285 126 T C -0.614 174.110 174.700 0.039 0.000 0.981 126 T CA -0.652 61.499 62.100 0.087 0.000 0.965 126 T CB 0.588 69.494 68.868 0.062 0.000 0.927 126 T HN 0.427 nan 8.240 nan 0.000 0.448 127 L N 7.122 128.386 121.223 0.068 0.000 2.356 127 L HA 0.386 4.726 4.340 0.000 0.000 0.282 127 L C 0.707 177.587 176.870 0.017 0.000 1.132 127 L CA -0.224 54.630 54.840 0.023 0.000 0.923 127 L CB -0.548 41.540 42.059 0.048 0.000 1.278 127 L HN 0.851 nan 8.230 nan 0.000 0.436 128 K N 0.000 120.395 120.400 -0.008 0.000 2.780 128 K HA 0.000 4.320 4.320 0.000 0.000 0.191 128 K CA 0.000 56.287 56.287 0.000 0.000 0.838 128 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543