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 1fs0_1_E DATA FIRST_RESID 1 DATA SEQUENCE AMTYHLDVVS AEQQMFSGLV EKIQVTGSEG ELGIYPGHAP LLTAIKPGMI DATA SEQUENCE RIVKQHGHEE FIYLSGGILE VQPGNVTVLA DTAIRGQDLD EARAMEAKRK DATA SEQUENCE AEEHXXXXXX DVDYAQASAE LAKAIAQLRV IELT 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 0.000 177.629 177.584 0.074 0.000 1.274 1 A CA 0.000 52.080 52.037 0.072 0.000 0.836 1 A CB 0.000 19.030 19.000 0.050 0.000 0.831 2 M N -1.850 117.795 119.600 0.075 0.000 2.796 2 M HA -0.221 4.260 4.480 0.000 0.000 0.134 2 M C 0.679 176.999 176.300 0.033 0.000 0.713 2 M CA 3.140 58.470 55.300 0.050 0.000 0.517 2 M CB -2.709 29.903 32.600 0.020 0.000 1.907 2 M HN 2.018 nan 8.290 nan 0.000 0.252 3 T N -1.459 113.113 114.554 0.030 0.000 2.883 3 T HA 0.736 5.086 4.350 0.000 0.000 0.296 3 T C -0.892 173.857 174.700 0.081 0.000 1.117 3 T CA -0.226 61.853 62.100 -0.035 0.000 1.006 3 T CB 2.572 71.376 68.868 -0.106 0.000 1.191 3 T HN 0.658 nan 8.240 nan 0.000 0.508 4 Y N -1.423 118.887 120.300 0.017 0.000 2.588 4 Y HA 0.671 5.222 4.550 0.000 0.000 0.343 4 Y C -0.490 175.444 175.900 0.057 0.000 1.065 4 Y CA -1.460 56.667 58.100 0.044 0.000 1.038 4 Y CB 1.093 39.575 38.460 0.038 0.000 1.297 4 Y HN 0.955 nan 8.280 nan 0.000 0.467 5 H N 2.878 122.081 119.070 0.222 0.000 2.580 5 H HA 0.433 4.989 4.556 0.001 0.000 0.322 5 H C -1.619 173.849 175.328 0.234 0.000 1.082 5 H CA -0.291 55.842 56.048 0.142 0.000 1.383 5 H CB 1.718 31.537 29.762 0.095 0.000 1.450 5 H HN 0.800 nan 8.280 nan 0.000 0.505 6 L N 5.874 126.904 121.223 -0.321 0.000 2.329 6 L HA 0.350 4.691 4.340 0.000 0.000 0.279 6 L C -1.085 175.737 176.870 -0.080 0.000 1.014 6 L CA -0.425 54.381 54.840 -0.057 0.000 0.814 6 L CB 1.718 43.760 42.059 -0.028 0.000 1.257 6 L HN 0.572 nan 8.230 nan 0.000 0.424 7 D N 4.110 124.562 120.400 0.086 0.000 2.505 7 D HA 0.478 5.118 4.640 0.000 0.000 0.249 7 D C -1.192 175.178 176.300 0.116 0.000 1.082 7 D CA -0.056 54.027 54.000 0.139 0.000 0.839 7 D CB 2.665 43.563 40.800 0.163 0.000 1.317 7 D HN 0.309 nan 8.370 nan 0.000 0.497 8 V N 2.568 122.568 119.914 0.142 0.000 2.407 8 V HA 0.485 4.606 4.120 0.000 0.000 0.291 8 V C -0.027 176.114 176.094 0.078 0.000 1.018 8 V CA -0.708 61.642 62.300 0.082 0.000 0.842 8 V CB 1.677 33.543 31.823 0.072 0.000 0.996 8 V HN 0.440 nan 8.190 nan 0.000 0.426 9 V N 2.273 122.215 119.914 0.047 0.000 3.049 9 V HA 0.981 5.101 4.120 0.000 0.000 0.309 9 V C -0.255 175.852 176.094 0.022 0.000 1.148 9 V CA -0.479 61.845 62.300 0.039 0.000 0.990 9 V CB 2.012 33.860 31.823 0.040 0.000 1.039 9 V HN 0.839 nan 8.190 nan 0.000 0.430 10 S N 2.262 117.974 115.700 0.021 0.000 2.726 10 S HA 0.842 5.312 4.470 0.000 0.000 0.308 10 S C 1.224 175.833 174.600 0.015 0.000 1.115 10 S CA -0.185 58.023 58.200 0.013 0.000 0.965 10 S CB 1.635 64.844 63.200 0.014 0.000 1.145 10 S HN 2.119 nan 8.310 nan 0.000 0.532 11 A N 0.100 122.927 122.820 0.012 0.000 2.076 11 A HA -0.024 4.296 4.320 0.000 0.000 0.220 11 A C 1.817 179.409 177.584 0.014 0.000 1.160 11 A CA 1.585 53.629 52.037 0.012 0.000 0.653 11 A CB -0.848 18.158 19.000 0.010 0.000 0.801 11 A HN 0.903 nan 8.150 nan 0.000 0.455 12 E N -1.165 119.044 120.200 0.016 0.000 2.307 12 E HA 0.049 4.400 4.350 0.000 0.000 0.195 12 E C 0.532 177.143 176.600 0.018 0.000 0.975 12 E CA 0.576 56.986 56.400 0.017 0.000 0.878 12 E CB 0.185 29.896 29.700 0.018 0.000 0.845 12 E HN 0.915 nan 8.360 nan 0.000 0.488 13 Q N -0.361 119.451 119.800 0.021 0.000 2.630 13 Q HA 0.357 4.697 4.340 0.000 0.000 0.295 13 Q C -1.315 174.702 176.000 0.028 0.000 0.944 13 Q CA -0.881 54.936 55.803 0.023 0.000 0.766 13 Q CB 0.894 29.647 28.738 0.026 0.000 1.471 13 Q HN -0.170 nan 8.270 nan 0.000 0.416 14 Q N 0.975 120.792 119.800 0.028 0.000 2.390 14 Q HA 0.332 4.672 4.340 0.000 0.000 0.249 14 Q C 0.078 176.103 176.000 0.042 0.000 0.996 14 Q CA 0.000 55.824 55.803 0.034 0.000 0.899 14 Q CB 1.179 29.930 28.738 0.022 0.000 1.216 14 Q HN 0.607 nan 8.270 nan 0.000 0.465 15 M N 1.617 121.257 119.600 0.067 0.000 2.357 15 M HA 0.169 4.650 4.480 0.000 0.000 0.266 15 M C -0.082 176.317 176.300 0.165 0.000 1.095 15 M CA 0.997 56.354 55.300 0.096 0.000 1.156 15 M CB 0.545 33.198 32.600 0.089 0.000 1.365 15 M HN 0.476 nan 8.290 nan 0.000 0.447 16 F N -0.651 119.290 119.950 -0.016 0.000 2.665 16 F HA 0.563 5.090 4.527 0.001 0.000 0.308 16 F C -1.383 174.391 175.800 -0.043 0.000 1.112 16 F CA -0.971 57.009 58.000 -0.034 0.000 0.972 16 F CB 1.826 40.792 39.000 -0.056 0.000 1.295 16 F HN -0.261 nan 8.300 nan 0.000 0.440 17 S N 3.332 118.608 115.700 -0.706 0.000 2.592 17 S HA 0.829 5.299 4.470 0.000 0.000 0.275 17 S C -0.794 173.417 174.600 -0.650 0.000 1.169 17 S CA 0.297 58.268 58.200 -0.382 0.000 0.958 17 S CB 0.999 64.144 63.200 -0.093 0.000 1.095 17 S HN 1.847 nan 8.310 nan 0.000 0.471 18 G N 2.704 111.195 108.800 -0.515 0.000 2.336 18 G HA2 0.266 4.227 3.960 0.000 0.000 0.300 18 G HA3 0.266 4.227 3.960 0.000 0.000 0.300 18 G C -1.925 172.867 174.900 -0.179 0.000 1.375 18 G CA -0.996 43.931 45.100 -0.288 0.000 0.885 18 G HN 0.819 nan 8.290 nan 0.000 0.599 19 L N 0.397 121.585 121.223 -0.059 0.000 2.380 19 L HA 0.583 4.923 4.340 0.000 0.000 0.273 19 L C 0.815 177.588 176.870 -0.161 0.000 1.138 19 L CA -0.652 54.131 54.840 -0.096 0.000 0.832 19 L CB 0.983 42.997 42.059 -0.074 0.000 1.124 19 L HN 0.770 nan 8.230 nan 0.000 0.454 20 V N -0.103 119.604 119.914 -0.345 0.000 3.078 20 V HA 0.395 4.516 4.120 0.000 0.000 0.311 20 V C 0.213 175.989 176.094 -0.531 0.000 1.138 20 V CA -0.673 61.372 62.300 -0.425 0.000 1.007 20 V CB 2.038 33.551 31.823 -0.516 0.000 1.045 20 V HN 0.786 nan 8.190 nan 0.000 0.432 21 E N 1.343 121.324 120.200 -0.366 0.000 2.250 21 E HA 0.184 4.535 4.350 0.000 0.000 0.192 21 E C 0.011 176.470 176.600 -0.236 0.000 0.986 21 E CA 1.026 57.285 56.400 -0.235 0.000 0.849 21 E CB 0.370 29.992 29.700 -0.130 0.000 0.797 21 E HN 0.821 nan 8.360 nan 0.000 0.482 22 K N -0.278 119.913 120.400 -0.349 0.000 2.772 22 K HA 0.318 4.638 4.320 0.000 0.000 0.292 22 K C -1.517 174.908 176.600 -0.292 0.000 1.049 22 K CA -0.794 55.307 56.287 -0.309 0.000 0.846 22 K CB 0.457 32.591 32.500 -0.609 0.000 1.514 22 K HN 0.035 nan 8.250 nan 0.000 0.373 23 I N -2.071 118.376 120.570 -0.204 0.000 2.934 23 I HA 0.619 4.789 4.170 0.000 0.000 0.306 23 I C -1.237 174.764 176.117 -0.193 0.000 1.110 23 I CA -0.836 60.337 61.300 -0.211 0.000 1.019 23 I CB 2.478 40.386 38.000 -0.153 0.000 1.227 23 I HN 0.527 nan 8.210 nan 0.000 0.434 24 Q N 3.208 122.902 119.800 -0.177 0.000 2.321 24 Q HA 0.707 5.048 4.340 0.000 0.000 0.270 24 Q C -1.723 174.222 176.000 -0.092 0.000 1.032 24 Q CA -0.578 55.156 55.803 -0.117 0.000 0.784 24 Q CB 2.931 31.614 28.738 -0.092 0.000 1.264 24 Q HN 0.733 nan 8.270 nan 0.000 0.448 25 V N 2.062 121.936 119.914 -0.067 0.000 3.048 25 V HA 0.471 4.591 4.120 0.000 0.000 0.303 25 V C -1.139 174.933 176.094 -0.037 0.000 1.214 25 V CA -0.349 61.916 62.300 -0.057 0.000 0.984 25 V CB 2.748 34.523 31.823 -0.080 0.000 1.054 25 V HN 0.777 nan 8.190 nan 0.000 0.430 26 T N 5.099 119.637 114.554 -0.027 0.000 2.723 26 T HA 0.549 4.899 4.350 0.000 0.000 0.297 26 T C 0.427 175.113 174.700 -0.023 0.000 0.925 26 T CA 0.508 62.599 62.100 -0.015 0.000 1.030 26 T CB 0.812 69.678 68.868 -0.003 0.000 0.905 26 T HN 1.106 nan 8.240 nan 0.000 0.502 27 G N 1.416 110.205 108.800 -0.019 0.000 2.580 27 G HA2 0.348 4.309 3.960 0.000 0.000 0.278 27 G HA3 0.348 4.309 3.960 0.000 0.000 0.278 27 G C 1.191 176.084 174.900 -0.012 0.000 1.212 27 G CA -0.397 44.691 45.100 -0.020 0.000 0.939 27 G HN 0.684 nan 8.290 nan 0.000 0.513 28 S N -1.042 114.651 115.700 -0.011 0.000 2.428 28 S HA -0.053 4.418 4.470 0.000 0.000 0.230 28 S C 1.505 176.104 174.600 -0.001 0.000 1.014 28 S CA 1.472 59.668 58.200 -0.006 0.000 0.957 28 S CB 0.011 63.208 63.200 -0.007 0.000 0.784 28 S HN 0.510 nan 8.310 nan 0.000 0.499 29 E N 0.789 120.990 120.200 0.001 0.000 2.476 29 E HA 0.499 4.850 4.350 0.000 0.000 0.199 29 E C 0.709 177.314 176.600 0.009 0.000 1.021 29 E CA 0.438 56.842 56.400 0.006 0.000 0.907 29 E CB 1.163 30.868 29.700 0.007 0.000 0.974 29 E HN 0.651 nan 8.360 nan 0.000 0.489 30 G N -0.545 108.260 108.800 0.008 0.000 2.324 30 G HA2 0.066 4.026 3.960 0.000 0.000 0.293 30 G HA3 0.066 4.026 3.960 0.000 0.000 0.293 30 G C -1.425 173.482 174.900 0.011 0.000 1.297 30 G CA -1.001 44.106 45.100 0.012 0.000 0.853 30 G HN -0.152 nan 8.290 nan 0.000 0.535 31 E N -0.233 119.976 120.200 0.016 0.000 2.373 31 E HA 0.464 4.815 4.350 0.000 0.000 0.267 31 E C -0.294 176.317 176.600 0.018 0.000 1.032 31 E CA 0.118 56.528 56.400 0.015 0.000 0.889 31 E CB 1.285 30.998 29.700 0.023 0.000 0.984 31 E HN 0.383 nan 8.360 nan 0.000 0.425 32 L N 0.981 122.206 121.223 0.003 0.000 2.381 32 L HA 0.501 4.842 4.340 0.000 0.000 0.274 32 L C 0.354 177.215 176.870 -0.015 0.000 0.988 32 L CA -0.866 53.974 54.840 -0.000 0.000 0.824 32 L CB 2.233 44.269 42.059 -0.038 0.000 1.263 32 L HN 0.476 nan 8.230 nan 0.000 0.410 33 G N 4.702 113.517 108.800 0.025 0.000 2.588 33 G HA2 0.563 4.523 3.960 0.000 0.000 0.312 33 G HA3 0.563 4.523 3.960 0.000 0.000 0.312 33 G C -0.584 174.326 174.900 0.017 0.000 1.257 33 G CA -0.283 44.807 45.100 -0.015 0.000 0.994 33 G HN 0.279 nan 8.290 nan 0.000 0.498 34 I N 3.027 123.541 120.570 -0.095 0.000 2.297 34 I HA 0.351 4.521 4.170 0.000 0.000 0.291 34 I C -0.424 175.701 176.117 0.013 0.000 1.033 34 I CA -1.169 60.099 61.300 -0.054 0.000 1.253 34 I CB 0.092 37.968 38.000 -0.206 0.000 1.396 34 I HN 0.340 nan 8.210 nan 0.000 0.476 35 Y N 6.745 127.139 120.300 0.157 0.000 2.596 35 Y HA 0.471 5.022 4.550 0.001 0.000 0.326 35 Y C -1.928 174.076 175.900 0.174 0.000 1.167 35 Y CA -2.330 55.905 58.100 0.226 0.000 1.246 35 Y CB 0.578 39.118 38.460 0.133 0.000 1.347 35 Y HN 0.391 nan 8.280 nan 0.000 0.515 36 P HA 0.144 nan 4.420 nan 0.000 0.268 36 P C 0.383 177.774 177.300 0.152 0.000 1.205 36 P CA 1.369 64.655 63.100 0.310 0.000 0.771 36 P CB 0.531 32.418 31.700 0.311 0.000 0.858 37 G N 0.499 109.340 108.800 0.068 0.000 2.176 37 G HA2 -0.244 3.716 3.960 0.000 0.000 0.253 37 G HA3 -0.244 3.716 3.960 0.000 0.000 0.253 37 G C 0.397 175.319 174.900 0.036 0.000 0.979 37 G CA -0.178 44.948 45.100 0.042 0.000 0.641 37 G HN 0.772 nan 8.290 nan 0.000 0.530 38 H N 1.513 120.551 119.070 -0.053 0.000 2.972 38 H HA 0.515 5.071 4.556 0.001 0.000 0.343 38 H C 0.994 176.285 175.328 -0.062 0.000 1.054 38 H CA 0.844 56.860 56.048 -0.052 0.000 1.412 38 H CB 0.861 30.573 29.762 -0.084 0.000 1.385 38 H HN 0.657 nan 8.280 nan 0.000 0.600 39 A N 6.005 128.828 122.820 0.005 0.000 2.406 39 A HA 0.278 4.598 4.320 0.000 0.000 0.243 39 A C -2.115 175.574 177.584 0.176 0.000 1.082 39 A CA -1.287 50.788 52.037 0.064 0.000 0.786 39 A CB -0.363 18.619 19.000 -0.031 0.000 1.029 39 A HN 0.607 nan 8.150 nan 0.000 0.495 40 P HA 0.278 nan 4.420 nan 0.000 0.262 40 P C -0.888 176.442 177.300 0.051 0.000 1.182 40 P CA 0.490 63.615 63.100 0.041 0.000 0.761 40 P CB 0.325 32.036 31.700 0.018 0.000 0.795 41 L N 4.485 125.716 121.223 0.014 0.000 2.472 41 L HA 0.728 5.068 4.340 0.000 0.000 0.260 41 L C -2.131 174.722 176.870 -0.027 0.000 0.963 41 L CA -0.848 53.993 54.840 0.003 0.000 0.829 41 L CB 2.189 44.243 42.059 -0.008 0.000 1.348 41 L HN 0.130 nan 8.230 nan 0.000 0.408 42 L N 3.557 124.770 121.223 -0.017 0.000 2.441 42 L HA 0.881 5.221 4.340 0.000 0.000 0.270 42 L C -0.939 175.919 176.870 -0.019 0.000 0.973 42 L CA 0.449 55.277 54.840 -0.021 0.000 0.842 42 L CB 1.840 43.892 42.059 -0.012 0.000 1.239 42 L HN 0.860 nan 8.230 nan 0.000 0.406 43 T N 3.120 117.657 114.554 -0.027 0.000 2.840 43 T HA 0.837 5.187 4.350 0.000 0.000 0.317 43 T C -1.113 173.571 174.700 -0.026 0.000 1.401 43 T CA 0.086 62.173 62.100 -0.023 0.000 1.028 43 T CB 1.261 70.115 68.868 -0.023 0.000 1.317 43 T HN 0.893 nan 8.240 nan 0.000 0.495 44 A N 2.688 125.495 122.820 -0.021 0.000 2.304 44 A HA 0.826 5.146 4.320 0.000 0.000 0.271 44 A C 0.262 177.829 177.584 -0.028 0.000 1.091 44 A CA -0.671 51.352 52.037 -0.023 0.000 0.812 44 A CB -0.098 18.892 19.000 -0.017 0.000 1.056 44 A HN 0.984 nan 8.150 nan 0.000 0.489 45 I N -2.128 118.421 120.570 -0.035 0.000 3.023 45 I HA 0.665 4.835 4.170 0.000 0.000 0.312 45 I C -0.358 175.736 176.117 -0.038 0.000 1.056 45 I CA -1.140 60.136 61.300 -0.040 0.000 1.033 45 I CB 1.848 39.814 38.000 -0.057 0.000 1.233 45 I HN 0.485 nan 8.210 nan 0.000 0.462 46 K N 1.516 121.895 120.400 -0.036 0.000 2.139 46 K HA 0.543 4.863 4.320 0.000 0.000 0.243 46 K C -2.543 174.028 176.600 -0.050 0.000 0.983 46 K CA -1.569 54.701 56.287 -0.028 0.000 0.890 46 K CB 1.021 33.515 32.500 -0.009 0.000 1.090 46 K HN 0.372 nan 8.250 nan 0.000 0.445 47 P HA 0.111 nan 4.420 nan 0.000 0.267 47 P C -0.389 176.885 177.300 -0.044 0.000 1.200 47 P CA 0.177 63.234 63.100 -0.072 0.000 0.772 47 P CB 0.695 32.416 31.700 0.035 0.000 0.855 48 G N 1.065 109.763 108.800 -0.170 0.000 2.362 48 G HA2 0.228 4.188 3.960 0.000 0.000 0.288 48 G HA3 0.228 4.188 3.960 0.000 0.000 0.288 48 G C -1.503 173.358 174.900 -0.065 0.000 1.305 48 G CA -0.877 44.238 45.100 0.026 0.000 0.910 48 G HN 0.285 nan 8.290 nan 0.000 0.518 49 M N 0.544 120.207 119.600 0.104 0.000 2.274 49 M HA 0.508 4.988 4.480 0.000 0.000 0.344 49 M C 0.269 176.600 176.300 0.052 0.000 1.161 49 M CA -0.596 54.780 55.300 0.127 0.000 1.126 49 M CB 1.127 33.874 32.600 0.245 0.000 1.522 49 M HN 0.572 nan 8.290 nan 0.000 0.461 50 I N 2.825 123.399 120.570 0.007 0.000 2.377 50 I HA 0.390 4.560 4.170 0.000 0.000 0.293 50 I C -0.295 175.737 176.117 -0.142 0.000 0.987 50 I CA -0.618 60.634 61.300 -0.079 0.000 1.185 50 I CB 1.060 38.979 38.000 -0.136 0.000 1.341 50 I HN 0.698 nan 8.210 nan 0.000 0.455 51 R N 8.381 128.748 120.500 -0.222 0.000 2.255 51 R HA 0.577 4.917 4.340 0.000 0.000 0.326 51 R C -1.543 174.478 176.300 -0.465 0.000 0.986 51 R CA -0.538 55.255 56.100 -0.513 0.000 0.847 51 R CB 0.930 31.002 30.300 -0.381 0.000 1.111 51 R HN 0.667 nan 8.270 nan 0.000 0.452 52 I N 5.209 125.442 120.570 -0.561 0.000 2.389 52 I HA 0.223 4.393 4.170 0.000 0.000 0.288 52 I C -0.431 175.444 176.117 -0.404 0.000 0.999 52 I CA -1.078 59.929 61.300 -0.489 0.000 1.129 52 I CB 2.133 39.751 38.000 -0.637 0.000 1.288 52 I HN 0.319 nan 8.210 nan 0.000 0.444 53 V N 7.236 126.952 119.914 -0.330 0.000 2.304 53 V HA 0.197 4.317 4.120 0.000 0.000 0.262 53 V C 0.477 176.436 176.094 -0.224 0.000 1.061 53 V CA -0.710 61.449 62.300 -0.235 0.000 0.872 53 V CB 0.074 31.779 31.823 -0.198 0.000 1.077 53 V HN 0.681 nan 8.190 nan 0.000 0.480 54 K N 2.526 122.832 120.400 -0.156 0.000 2.187 54 K HA 0.193 4.513 4.320 0.000 0.000 0.247 54 K C 0.474 176.973 176.600 -0.169 0.000 1.019 54 K CA -0.377 55.850 56.287 -0.101 0.000 0.893 54 K CB 0.625 33.161 32.500 0.059 0.000 1.025 54 K HN 0.672 nan 8.250 nan 0.000 0.500 55 Q N 1.613 121.288 119.800 -0.208 0.000 2.286 55 Q HA -0.147 4.193 4.340 0.000 0.000 0.290 55 Q C -0.820 174.891 176.000 -0.481 0.000 1.049 55 Q CA 0.521 56.087 55.803 -0.396 0.000 0.923 55 Q CB 0.133 28.584 28.738 -0.479 0.000 1.183 55 Q HN 0.658 nan 8.270 nan 0.000 0.383 56 H N 1.822 120.758 119.070 -0.224 0.000 3.088 56 H HA -0.153 4.404 4.556 0.000 0.000 0.236 56 H C 0.866 175.905 175.328 -0.482 0.000 1.218 56 H CA 0.927 56.768 56.048 -0.346 0.000 1.103 56 H CB -1.835 27.670 29.762 -0.428 0.000 1.222 56 H HN 1.056 nan 8.280 nan 0.000 0.325 57 G N -0.314 108.357 108.800 -0.214 0.000 2.257 57 G HA2 -0.367 3.593 3.960 0.000 0.000 0.267 57 G HA3 -0.367 3.593 3.960 0.000 0.000 0.267 57 G C 0.197 175.072 174.900 -0.041 0.000 0.984 57 G CA 0.750 45.778 45.100 -0.120 0.000 0.626 57 G HN 0.802 nan 8.290 nan 0.000 0.540 58 H N 1.261 120.350 119.070 0.031 0.000 3.004 58 H HA 0.435 4.992 4.556 0.000 0.000 0.316 58 H C 0.509 175.824 175.328 -0.023 0.000 1.014 58 H CA 0.147 56.209 56.048 0.024 0.000 1.454 58 H CB 0.727 30.518 29.762 0.049 0.000 1.472 58 H HN 0.450 nan 8.280 nan 0.000 0.571 59 E N 2.654 122.912 120.200 0.098 0.000 2.266 59 E HA 0.150 4.500 4.350 0.000 0.000 0.277 59 E C -0.540 176.032 176.600 -0.046 0.000 1.018 59 E CA -0.568 55.806 56.400 -0.042 0.000 0.840 59 E CB 1.078 30.774 29.700 -0.008 0.000 1.082 59 E HN 0.671 nan 8.360 nan 0.000 0.395 60 E N 3.074 123.124 120.200 -0.249 0.000 2.331 60 E HA 0.328 4.678 4.350 0.000 0.000 0.275 60 E C -1.691 174.666 176.600 -0.405 0.000 0.895 60 E CA -0.598 55.714 56.400 -0.147 0.000 0.753 60 E CB 0.928 30.592 29.700 -0.060 0.000 1.216 60 E HN 0.275 nan 8.360 nan 0.000 0.434 61 F N 3.352 123.290 119.950 -0.021 0.000 2.508 61 F HA 0.606 5.133 4.527 0.000 0.000 0.325 61 F C -0.091 175.708 175.800 -0.002 0.000 1.090 61 F CA -0.632 57.355 58.000 -0.022 0.000 0.945 61 F CB 1.529 40.530 39.000 0.002 0.000 1.156 61 F HN 0.292 nan 8.300 nan 0.000 0.463 62 I N 2.565 123.221 120.570 0.145 0.000 2.571 62 I HA 0.176 4.346 4.170 0.000 0.000 0.289 62 I C -1.478 174.708 176.117 0.115 0.000 1.115 62 I CA -1.014 60.350 61.300 0.107 0.000 1.045 62 I CB 2.273 40.285 38.000 0.020 0.000 1.238 62 I HN 0.501 nan 8.210 nan 0.000 0.424 63 Y N 7.308 127.640 120.300 0.054 0.000 2.336 63 Y HA 0.610 5.160 4.550 0.000 0.000 0.335 63 Y C -1.164 174.751 175.900 0.025 0.000 1.046 63 Y CA -0.187 57.936 58.100 0.039 0.000 1.198 63 Y CB 0.701 39.179 38.460 0.030 0.000 1.182 63 Y HN 0.352 nan 8.280 nan 0.000 0.502 64 L N 5.257 125.948 121.223 -0.887 0.000 2.346 64 L HA 0.373 4.714 4.340 0.000 0.000 0.274 64 L C 0.789 177.150 176.870 -0.850 0.000 1.007 64 L CA -0.761 53.709 54.840 -0.617 0.000 0.818 64 L CB 2.034 43.907 42.059 -0.310 0.000 1.284 64 L HN 0.607 nan 8.230 nan 0.000 0.424 65 S N 1.122 116.580 115.700 -0.404 0.000 2.607 65 S HA 0.317 4.787 4.470 0.000 0.000 0.224 65 S C 0.677 175.204 174.600 -0.121 0.000 0.969 65 S CA 0.506 58.601 58.200 -0.176 0.000 0.927 65 S CB 0.005 63.202 63.200 -0.006 0.000 0.772 65 S HN 1.002 nan 8.310 nan 0.000 0.533 66 G N -0.564 108.143 108.800 -0.155 0.000 2.331 66 G HA2 0.454 4.414 3.960 0.000 0.000 0.479 66 G HA3 0.454 4.414 3.960 0.000 0.000 0.479 66 G C -0.248 174.608 174.900 -0.073 0.000 1.262 66 G CA -0.489 44.556 45.100 -0.092 0.000 1.029 66 G HN 1.090 nan 8.290 nan 0.000 0.487 67 G N -1.749 107.022 108.800 -0.049 0.000 2.250 67 G HA2 0.474 4.434 3.960 0.000 0.000 0.252 67 G HA3 0.474 4.434 3.960 0.000 0.000 0.252 67 G C -1.428 173.452 174.900 -0.034 0.000 1.325 67 G CA -0.017 45.059 45.100 -0.038 0.000 1.091 67 G HN 1.567 nan 8.290 nan 0.000 0.476 68 I N 0.715 121.267 120.570 -0.031 0.000 2.509 68 I HA 0.607 4.777 4.170 0.000 0.000 0.293 68 I C -0.581 175.515 176.117 -0.035 0.000 1.020 68 I CA -0.692 60.591 61.300 -0.029 0.000 1.088 68 I CB 1.343 39.331 38.000 -0.020 0.000 1.267 68 I HN 0.661 nan 8.210 nan 0.000 0.430 69 L N 6.380 127.578 121.223 -0.043 0.000 2.287 69 L HA 0.497 4.837 4.340 0.000 0.000 0.287 69 L C -0.271 176.566 176.870 -0.055 0.000 1.022 69 L CA 0.218 55.025 54.840 -0.056 0.000 0.814 69 L CB 1.079 43.093 42.059 -0.076 0.000 1.217 69 L HN 0.583 nan 8.230 nan 0.000 0.420 70 E N 4.700 124.870 120.200 -0.050 0.000 2.191 70 E HA 0.436 4.787 4.350 0.000 0.000 0.263 70 E C -1.862 174.701 176.600 -0.063 0.000 0.881 70 E CA -0.536 55.837 56.400 -0.044 0.000 0.757 70 E CB 1.966 31.653 29.700 -0.021 0.000 1.147 70 E HN 0.512 nan 8.360 nan 0.000 0.414 71 V N 5.257 125.122 119.914 -0.082 0.000 2.448 71 V HA 0.365 4.485 4.120 0.000 0.000 0.295 71 V C -0.062 175.998 176.094 -0.057 0.000 1.025 71 V CA -0.506 61.727 62.300 -0.111 0.000 0.859 71 V CB 1.548 33.255 31.823 -0.195 0.000 0.988 71 V HN 0.721 nan 8.190 nan 0.000 0.431 72 Q N 4.895 124.667 119.800 -0.047 0.000 2.615 72 Q HA 0.651 4.992 4.340 0.000 0.000 0.298 72 Q C -3.042 172.948 176.000 -0.017 0.000 1.023 72 Q CA -2.371 53.421 55.803 -0.019 0.000 0.768 72 Q CB 2.078 30.812 28.738 -0.006 0.000 1.500 72 Q HN 0.385 nan 8.270 nan 0.000 0.441 73 P HA 0.093 nan 4.420 nan 0.000 0.261 73 P C 0.329 177.639 177.300 0.015 0.000 1.203 73 P CA 1.983 65.085 63.100 0.004 0.000 0.767 73 P CB 0.419 32.124 31.700 0.008 0.000 0.785 74 G N 3.825 112.638 108.800 0.022 0.000 3.226 74 G HA2 -0.258 3.702 3.960 0.000 0.000 0.270 74 G HA3 -0.258 3.702 3.960 0.000 0.000 0.270 74 G C 0.256 175.206 174.900 0.083 0.000 1.592 74 G CA -0.416 44.723 45.100 0.066 0.000 1.055 74 G HN 0.609 nan 8.290 nan 0.000 0.582 75 N N 1.083 119.843 118.700 0.100 0.000 2.412 75 N HA 0.332 5.073 4.740 0.000 0.000 0.254 75 N C -0.304 175.248 175.510 0.069 0.000 1.232 75 N CA 0.708 53.844 53.050 0.143 0.000 0.880 75 N CB 1.016 39.587 38.487 0.139 0.000 1.076 75 N HN 0.465 nan 8.380 nan 0.000 0.458 76 V N 2.564 122.547 119.914 0.115 0.000 2.495 76 V HA 0.360 4.480 4.120 0.000 0.000 0.298 76 V C -0.088 176.050 176.094 0.073 0.000 1.031 76 V CA -0.569 61.750 62.300 0.031 0.000 0.871 76 V CB 1.958 33.785 31.823 0.007 0.000 0.988 76 V HN 0.610 nan 8.190 nan 0.000 0.432 77 T N 4.023 118.595 114.554 0.030 0.000 2.840 77 T HA 0.479 4.829 4.350 0.000 0.000 0.287 77 T C -0.508 174.196 174.700 0.006 0.000 0.991 77 T CA -0.384 61.738 62.100 0.038 0.000 0.964 77 T CB 1.631 70.524 68.868 0.041 0.000 0.954 77 T HN 0.303 nan 8.240 nan 0.000 0.438 78 V N 5.248 125.165 119.914 0.004 0.000 2.364 78 V HA 0.350 4.470 4.120 0.000 0.000 0.272 78 V C -0.041 176.049 176.094 -0.008 0.000 1.036 78 V CA -0.645 61.643 62.300 -0.020 0.000 0.880 78 V CB 0.818 32.617 31.823 -0.041 0.000 0.991 78 V HN 0.745 nan 8.190 nan 0.000 0.460 79 L N 5.603 126.818 121.223 -0.013 0.000 2.315 79 L HA 0.589 4.930 4.340 0.000 0.000 0.278 79 L C 0.724 177.584 176.870 -0.017 0.000 1.088 79 L CA -0.096 54.740 54.840 -0.007 0.000 0.899 79 L CB 0.766 42.822 42.059 -0.005 0.000 1.277 79 L HN 0.711 nan 8.230 nan 0.000 0.431 80 A N 2.153 124.962 122.820 -0.018 0.000 2.340 80 A HA 0.375 4.695 4.320 0.000 0.000 0.268 80 A C -0.199 177.372 177.584 -0.022 0.000 1.100 80 A CA -0.616 51.401 52.037 -0.032 0.000 0.803 80 A CB 0.363 19.338 19.000 -0.041 0.000 1.043 80 A HN 0.534 nan 8.150 nan 0.000 0.488 81 D N 1.017 121.398 120.400 -0.030 0.000 2.339 81 D HA 0.260 4.900 4.640 0.000 0.000 0.245 81 D C 1.407 177.703 176.300 -0.008 0.000 1.115 81 D CA 0.817 54.808 54.000 -0.016 0.000 0.917 81 D CB 1.226 42.016 40.800 -0.017 0.000 1.192 81 D HN 0.632 nan 8.370 nan 0.000 0.428 82 T N -1.823 112.736 114.554 0.008 0.000 3.065 82 T HA 0.428 4.778 4.350 0.000 0.000 0.252 82 T C 0.508 175.228 174.700 0.034 0.000 1.099 82 T CA -0.090 62.023 62.100 0.021 0.000 1.063 82 T CB 0.336 69.217 68.868 0.022 0.000 0.948 82 T HN 0.437 nan 8.240 nan 0.000 0.506 83 A N 0.600 123.437 122.820 0.029 0.000 2.587 83 A HA 0.686 5.007 4.320 0.000 0.000 0.293 83 A C -0.790 176.815 177.584 0.035 0.000 1.087 83 A CA -1.087 50.975 52.037 0.042 0.000 0.692 83 A CB 0.893 19.914 19.000 0.034 0.000 1.291 83 A HN 0.376 nan 8.150 nan 0.000 0.407 84 I N 2.473 123.072 120.570 0.049 0.000 2.662 84 I HA 0.096 4.266 4.170 0.000 0.000 0.285 84 I C 0.320 176.451 176.117 0.024 0.000 1.161 84 I CA -0.008 61.315 61.300 0.039 0.000 1.415 84 I CB 0.093 38.126 38.000 0.055 0.000 1.385 84 I HN 0.457 nan 8.210 nan 0.000 0.552 85 R N 4.893 125.401 120.500 0.014 0.000 2.536 85 R HA 0.842 5.182 4.340 0.000 0.000 0.279 85 R C 0.068 176.373 176.300 0.009 0.000 1.001 85 R CA -0.811 55.295 56.100 0.010 0.000 1.027 85 R CB 1.617 31.919 30.300 0.004 0.000 1.096 85 R HN 0.869 nan 8.270 nan 0.000 0.502 86 G N 0.125 108.930 108.800 0.009 0.000 2.355 86 G HA2 0.069 4.029 3.960 0.000 0.000 0.296 86 G HA3 0.069 4.029 3.960 0.000 0.000 0.296 86 G C -0.178 174.726 174.900 0.007 0.000 1.507 86 G CA -0.511 44.594 45.100 0.008 0.000 0.823 86 G HN 0.372 nan 8.290 nan 0.000 0.569 87 Q N -0.156 119.648 119.800 0.006 0.000 2.030 87 Q HA -0.089 4.252 4.340 0.000 0.000 0.204 87 Q C 1.868 177.872 176.000 0.007 0.000 0.986 87 Q CA 2.942 58.749 55.803 0.006 0.000 0.843 87 Q CB -0.150 28.591 28.738 0.005 0.000 0.904 87 Q HN 0.589 nan 8.270 nan 0.000 0.420 88 D N -0.290 120.115 120.400 0.007 0.000 2.117 88 D HA -0.133 4.507 4.640 0.000 0.000 0.197 88 D C 2.031 178.336 176.300 0.008 0.000 0.987 88 D CA 1.129 55.133 54.000 0.007 0.000 0.829 88 D CB -0.234 40.571 40.800 0.007 0.000 0.961 88 D HN 0.299 nan 8.370 nan 0.000 0.460 89 L N 0.836 122.065 121.223 0.010 0.000 2.017 89 L HA -0.191 4.150 4.340 0.000 0.000 0.208 89 L C 2.081 178.957 176.870 0.010 0.000 1.073 89 L CA 1.201 56.047 54.840 0.011 0.000 0.745 89 L CB -0.379 41.688 42.059 0.014 0.000 0.894 89 L HN -0.115 nan 8.230 nan 0.000 0.432 90 D N -0.384 120.021 120.400 0.009 0.000 2.117 90 D HA -0.214 4.426 4.640 0.000 0.000 0.197 90 D C 2.103 178.407 176.300 0.008 0.000 0.987 90 D CA 1.060 55.065 54.000 0.009 0.000 0.829 90 D CB -0.070 40.734 40.800 0.008 0.000 0.961 90 D HN 0.203 nan 8.370 nan 0.000 0.460 91 E N 0.652 120.857 120.200 0.007 0.000 2.110 91 E HA -0.069 4.282 4.350 0.000 0.000 0.193 91 E C 1.837 178.442 176.600 0.007 0.000 0.988 91 E CA 1.283 57.687 56.400 0.007 0.000 0.804 91 E CB -0.382 29.321 29.700 0.006 0.000 0.745 91 E HN 0.170 nan 8.360 nan 0.000 0.458 92 A N 0.701 123.525 122.820 0.007 0.000 1.933 92 A HA -0.180 4.140 4.320 0.000 0.000 0.218 92 A C 2.204 179.792 177.584 0.007 0.000 1.175 92 A CA 1.652 53.693 52.037 0.007 0.000 0.628 92 A CB -0.432 18.573 19.000 0.007 0.000 0.814 92 A HN 0.226 nan 8.150 nan 0.000 0.444 93 R N -0.624 119.881 120.500 0.008 0.000 2.090 93 R HA 0.021 4.361 4.340 0.000 0.000 0.228 93 R C 2.467 178.772 176.300 0.008 0.000 1.110 93 R CA 1.044 57.149 56.100 0.008 0.000 0.973 93 R CB -0.418 29.888 30.300 0.009 0.000 0.869 93 R HN 0.494 nan 8.270 nan 0.000 0.440 94 A N 1.470 124.294 122.820 0.008 0.000 1.902 94 A HA -0.141 4.179 4.320 0.000 0.000 0.217 94 A C 2.209 179.797 177.584 0.007 0.000 1.181 94 A CA 1.225 53.266 52.037 0.008 0.000 0.623 94 A CB -0.330 18.674 19.000 0.007 0.000 0.818 94 A HN 0.116 nan 8.150 nan 0.000 0.443 95 M N -0.733 118.871 119.600 0.007 0.000 2.080 95 M HA -0.194 4.286 4.480 0.000 0.000 0.260 95 M C 2.109 178.413 176.300 0.006 0.000 1.068 95 M CA 2.025 57.329 55.300 0.006 0.000 1.109 95 M CB -1.286 31.317 32.600 0.005 0.000 1.342 95 M HN 0.653 nan 8.290 nan 0.000 0.405 96 E N 0.540 120.744 120.200 0.006 0.000 2.058 96 E HA -0.169 4.181 4.350 0.000 0.000 0.194 96 E C 2.071 178.675 176.600 0.007 0.000 0.997 96 E CA 1.459 57.862 56.400 0.006 0.000 0.801 96 E CB 0.030 29.733 29.700 0.006 0.000 0.746 96 E HN 0.469 nan 8.360 nan 0.000 0.450 97 A N 1.108 123.933 122.820 0.008 0.000 1.908 97 A HA -0.234 4.086 4.320 0.000 0.000 0.218 97 A C 2.039 179.629 177.584 0.011 0.000 1.181 97 A CA 1.800 53.843 52.037 0.009 0.000 0.627 97 A CB -0.363 18.643 19.000 0.009 0.000 0.818 97 A HN 0.148 nan 8.150 nan 0.000 0.445 98 K N -0.882 119.524 120.400 0.010 0.000 2.001 98 K HA -0.079 4.242 4.320 0.000 0.000 0.208 98 K C 2.353 178.961 176.600 0.013 0.000 1.048 98 K CA 1.143 57.437 56.287 0.012 0.000 0.932 98 K CB -0.186 32.320 32.500 0.011 0.000 0.715 98 K HN 0.291 nan 8.250 nan 0.000 0.437 99 R N 1.291 121.796 120.500 0.009 0.000 2.091 99 R HA -0.140 4.201 4.340 0.000 0.000 0.238 99 R C 2.083 178.387 176.300 0.008 0.000 1.136 99 R CA 1.375 57.478 56.100 0.006 0.000 0.959 99 R CB -0.375 29.925 30.300 0.001 0.000 0.856 99 R HN 0.240 nan 8.270 nan 0.000 0.437 100 K N 0.359 120.765 120.400 0.009 0.000 2.097 100 K HA -0.072 4.248 4.320 0.000 0.000 0.206 100 K C 2.087 178.700 176.600 0.022 0.000 1.049 100 K CA 1.447 57.741 56.287 0.012 0.000 0.933 100 K CB -0.097 32.410 32.500 0.011 0.000 0.717 100 K HN 0.160 nan 8.250 nan 0.000 0.442 101 A N 1.082 123.917 122.820 0.025 0.000 2.016 101 A HA -0.106 4.214 4.320 0.000 0.000 0.217 101 A C 1.605 179.225 177.584 0.060 0.000 1.162 101 A CA 1.007 53.065 52.037 0.036 0.000 0.662 101 A CB -0.120 18.895 19.000 0.026 0.000 0.812 101 A HN 0.244 nan 8.150 nan 0.000 0.450 102 E N -0.441 119.789 120.200 0.051 0.000 2.427 102 E HA -0.103 4.247 4.350 0.000 0.000 0.196 102 E C 1.637 178.271 176.600 0.056 0.000 1.028 102 E CA 0.570 57.012 56.400 0.071 0.000 0.864 102 E CB 0.032 29.753 29.700 0.035 0.000 0.813 102 E HN 0.793 nan 8.360 nan 0.000 0.514 103 E N 0.165 120.379 120.200 0.023 0.000 2.418 103 E HA -0.103 4.247 4.350 0.000 0.000 0.197 103 E C -0.412 176.186 176.600 -0.004 0.000 1.026 103 E CA 0.494 56.865 56.400 -0.047 0.000 0.862 103 E CB 0.111 29.799 29.700 -0.020 0.000 0.799 103 E HN 0.268 nan 8.360 nan 0.000 0.518 112 V N 2.808 122.592 119.914 -0.217 0.000 3.418 112 V HA -0.156 3.965 4.120 0.000 0.000 0.479 112 V C -0.594 175.207 176.094 -0.488 0.000 0.682 112 V CA 0.748 62.817 62.300 -0.385 0.000 2.011 112 V CB -0.181 31.279 31.823 -0.605 0.000 2.457 112 V HN 0.843 nan 8.190 nan 0.000 0.501 113 D N 5.375 125.594 120.400 -0.302 0.000 2.453 113 D HA 0.273 4.913 4.640 0.000 0.000 0.223 113 D C 0.861 177.055 176.300 -0.176 0.000 1.183 113 D CA -0.137 53.750 54.000 -0.188 0.000 0.933 113 D CB 0.337 41.082 40.800 -0.091 0.000 1.038 113 D HN 0.546 nan 8.370 nan 0.000 0.513 114 Y N 2.329 122.626 120.300 -0.006 0.000 2.165 114 Y HA -0.248 4.303 4.550 0.000 0.000 0.286 114 Y C 2.477 178.374 175.900 -0.004 0.000 1.155 114 Y CA 1.376 59.473 58.100 -0.005 0.000 1.164 114 Y CB -0.214 38.244 38.460 -0.004 0.000 0.978 114 Y HN 0.529 nan 8.280 nan 0.000 0.513 115 A N 0.028 122.931 122.820 0.138 0.000 1.877 115 A HA -0.292 4.028 4.320 0.000 0.000 0.216 115 A C 2.225 179.834 177.584 0.041 0.000 1.186 115 A CA 1.914 53.997 52.037 0.077 0.000 0.620 115 A CB -0.911 18.123 19.000 0.057 0.000 0.822 115 A HN 0.554 nan 8.150 nan 0.000 0.443 116 Q N -0.386 119.425 119.800 0.017 0.000 2.084 116 Q HA -0.146 4.195 4.340 0.000 0.000 0.202 116 Q C 2.185 178.186 176.000 0.002 0.000 0.978 116 Q CA 1.767 57.570 55.803 0.000 0.000 0.844 116 Q CB -0.393 28.333 28.738 -0.019 0.000 0.898 116 Q HN 0.561 nan 8.270 nan 0.000 0.426 117 A N 0.556 123.375 122.820 -0.002 0.000 1.892 117 A HA -0.218 4.102 4.320 0.000 0.000 0.218 117 A C 2.315 179.915 177.584 0.026 0.000 1.188 117 A CA 2.058 54.097 52.037 0.004 0.000 0.631 117 A CB -0.900 18.102 19.000 0.002 0.000 0.822 117 A HN 0.494 nan 8.150 nan 0.000 0.447 118 S N -0.213 115.514 115.700 0.046 0.000 2.359 118 S HA -0.071 4.399 4.470 0.000 0.000 0.224 118 S C 2.330 176.945 174.600 0.025 0.000 1.035 118 S CA 1.299 59.524 58.200 0.041 0.000 1.018 118 S CB -0.573 62.656 63.200 0.048 0.000 0.876 118 S HN 0.836 nan 8.310 nan 0.000 0.448 119 A N 1.548 124.381 122.820 0.021 0.000 1.883 119 A HA -0.188 4.133 4.320 0.000 0.000 0.217 119 A C 2.024 179.613 177.584 0.009 0.000 1.186 119 A CA 1.669 53.714 52.037 0.013 0.000 0.624 119 A CB -0.664 18.343 19.000 0.011 0.000 0.822 119 A HN 0.545 nan 8.150 nan 0.000 0.444 120 E N -0.412 119.792 120.200 0.007 0.000 2.110 120 E HA -0.153 4.198 4.350 0.000 0.000 0.193 120 E C 1.976 178.580 176.600 0.006 0.000 0.988 120 E CA 1.144 57.546 56.400 0.004 0.000 0.804 120 E CB -0.250 29.449 29.700 -0.001 0.000 0.745 120 E HN 0.646 nan 8.360 nan 0.000 0.458 121 L N 0.236 121.465 121.223 0.010 0.000 2.072 121 L HA -0.124 4.216 4.340 0.000 0.000 0.205 121 L C 2.605 179.481 176.870 0.010 0.000 1.079 121 L CA 0.817 55.663 54.840 0.011 0.000 0.752 121 L CB -0.474 41.595 42.059 0.016 0.000 0.906 121 L HN 0.136 nan 8.230 nan 0.000 0.436 122 A N 0.401 123.227 122.820 0.011 0.000 1.883 122 A HA -0.292 4.028 4.320 0.000 0.000 0.217 122 A C 2.400 179.988 177.584 0.007 0.000 1.186 122 A CA 2.239 54.282 52.037 0.009 0.000 0.624 122 A CB -0.522 18.484 19.000 0.010 0.000 0.822 122 A HN 0.358 nan 8.150 nan 0.000 0.444 123 K N -0.384 120.020 120.400 0.006 0.000 2.009 123 K HA -0.117 4.203 4.320 0.000 0.000 0.210 123 K C 2.195 178.797 176.600 0.004 0.000 1.049 123 K CA 1.405 57.694 56.287 0.005 0.000 0.929 123 K CB -0.411 32.091 32.500 0.004 0.000 0.714 123 K HN 0.344 nan 8.250 nan 0.000 0.440 124 A N 1.499 124.322 122.820 0.004 0.000 1.908 124 A HA -0.171 4.149 4.320 0.000 0.000 0.218 124 A C 2.135 179.722 177.584 0.004 0.000 1.181 124 A CA 1.700 53.739 52.037 0.004 0.000 0.627 124 A CB -0.657 18.345 19.000 0.004 0.000 0.818 124 A HN 0.408 nan 8.150 nan 0.000 0.445 125 I N -0.392 120.181 120.570 0.005 0.000 2.163 125 I HA -0.317 3.854 4.170 0.000 0.000 0.243 125 I C 3.010 179.129 176.117 0.004 0.000 1.085 125 I CA 1.085 62.388 61.300 0.005 0.000 1.347 125 I CB -0.425 37.578 38.000 0.006 0.000 1.044 125 I HN 0.391 nan 8.210 nan 0.000 0.408 126 A N 0.356 123.178 122.820 0.004 0.000 1.908 126 A HA -0.283 4.037 4.320 0.000 0.000 0.218 126 A C 2.228 179.813 177.584 0.003 0.000 1.181 126 A CA 1.762 53.801 52.037 0.003 0.000 0.627 126 A CB -0.682 18.320 19.000 0.003 0.000 0.818 126 A HN 0.523 nan 8.150 nan 0.000 0.445 127 Q N -0.588 119.214 119.800 0.003 0.000 2.167 127 Q HA -0.047 4.294 4.340 0.000 0.000 0.202 127 Q C 2.069 178.070 176.000 0.003 0.000 0.970 127 Q CA 1.179 56.983 55.803 0.003 0.000 0.855 127 Q CB -0.305 28.434 28.738 0.003 0.000 0.911 127 Q HN 0.680 nan 8.270 nan 0.000 0.438 128 L N 0.253 121.477 121.223 0.003 0.000 2.056 128 L HA -0.174 4.166 4.340 0.000 0.000 0.207 128 L C 2.599 179.471 176.870 0.003 0.000 1.078 128 L CA 0.934 55.776 54.840 0.003 0.000 0.749 128 L CB -0.278 41.783 42.059 0.003 0.000 0.901 128 L HN 0.134 nan 8.230 nan 0.000 0.433 129 R N 0.141 120.643 120.500 0.003 0.000 2.091 129 R HA -0.145 4.195 4.340 0.000 0.000 0.238 129 R C 2.014 178.315 176.300 0.002 0.000 1.136 129 R CA 1.666 57.768 56.100 0.002 0.000 0.959 129 R CB -0.890 29.412 30.300 0.003 0.000 0.856 129 R HN 0.109 nan 8.270 nan 0.000 0.437 130 V N 0.639 120.555 119.914 0.002 0.000 2.261 130 V HA -0.254 3.867 4.120 0.000 0.000 0.246 130 V C 2.338 178.433 176.094 0.002 0.000 1.047 130 V CA 2.176 64.477 62.300 0.002 0.000 1.015 130 V CB -0.419 31.405 31.823 0.002 0.000 0.642 130 V HN 0.328 nan 8.190 nan 0.000 0.446 131 I N -0.221 120.350 120.570 0.002 0.000 2.151 131 I HA -0.335 3.835 4.170 0.000 0.000 0.243 131 I C 2.533 178.651 176.117 0.002 0.000 1.080 131 I CA 1.945 63.246 61.300 0.002 0.000 1.339 131 I CB -0.505 37.496 38.000 0.002 0.000 1.039 131 I HN 0.431 nan 8.210 nan 0.000 0.409 132 E N 0.841 121.042 120.200 0.002 0.000 2.021 132 E HA -0.231 4.119 4.350 0.000 0.000 0.200 132 E C 1.907 178.508 176.600 0.002 0.000 1.015 132 E CA 1.320 57.721 56.400 0.002 0.000 0.824 132 E CB -0.277 29.424 29.700 0.002 0.000 0.762 132 E HN 0.457 nan 8.360 nan 0.000 0.454 133 L N 1.589 122.813 121.223 0.002 0.000 2.786 133 L HA -0.029 4.311 4.340 0.000 0.000 0.250 133 L C 0.114 176.985 176.870 0.001 0.000 1.151 133 L CA -0.038 54.803 54.840 0.002 0.000 0.910 133 L CB -1.426 40.634 42.059 0.002 0.000 1.082 133 L HN 0.188 nan 8.230 nan 0.000 0.433 134 T N 0.000 114.555 114.554 0.001 0.000 3.816 134 T HA 0.000 4.350 4.350 0.000 0.000 0.228 134 T CA 0.000 62.101 62.100 0.001 0.000 1.349 134 T CB 0.000 68.869 68.868 0.001 0.000 0.612 134 T HN 0.000 nan 8.240 nan 0.000 0.658