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 1iwl_1_A DATA FIRST_RESID 1 DATA SEQUENCE DAASDLKSRL DKVSSFHASF TQKVTDXXXX XVQEGQGDLW VKRPNLFNWH DATA SEQUENCE MTQPDESILV SDGKTLWFYN PFVEQATATW LKDATGNTPF MLIARNQSSD DATA SEQUENCE WQQYNIKQNG DDFVLTPKAS NGNLKQFTIN VGRDGTIHQF SAVEQDDQRS DATA SEQUENCE SYQLKSQQNG AVDAAKFTFT PPQGVTVDDQ RK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.331 176.300 0.051 0.000 2.045 1 D CA 0.000 54.022 54.000 0.037 0.000 0.868 1 D CB 0.000 40.824 40.800 0.040 0.000 0.688 2 A N 0.327 123.186 122.820 0.065 0.000 1.902 2 A HA 0.209 4.529 4.320 0.001 0.000 0.217 2 A C 2.242 179.877 177.584 0.086 0.000 1.181 2 A CA 3.373 55.484 52.037 0.124 0.000 0.623 2 A CB -1.206 17.869 19.000 0.125 0.000 0.818 2 A HN 0.872 nan 8.150 nan 0.000 0.443 3 A N 0.337 123.178 122.820 0.034 0.000 1.902 3 A HA -0.091 4.229 4.320 0.001 0.000 0.217 3 A C 2.525 180.059 177.584 -0.084 0.000 1.181 3 A CA 2.372 54.383 52.037 -0.043 0.000 0.623 3 A CB -0.951 18.105 19.000 0.093 0.000 0.818 3 A HN 0.961 nan 8.150 nan 0.000 0.443 4 S N -0.221 115.478 115.700 -0.002 0.000 2.387 4 S HA -0.172 4.298 4.470 0.001 0.000 0.226 4 S C 1.621 176.206 174.600 -0.025 0.000 1.026 4 S CA 1.501 59.703 58.200 0.004 0.000 0.972 4 S CB -0.548 62.670 63.200 0.029 0.000 0.814 4 S HN 0.532 nan 8.310 nan 0.000 0.477 5 D N 1.277 121.677 120.400 -0.000 0.000 2.097 5 D HA -0.074 4.567 4.640 0.001 0.000 0.195 5 D C 1.884 178.145 176.300 -0.066 0.000 0.989 5 D CA 1.051 55.071 54.000 0.032 0.000 0.827 5 D CB -0.371 40.510 40.800 0.135 0.000 0.966 5 D HN 0.298 nan 8.370 nan 0.000 0.456 6 L N 1.164 122.232 121.223 -0.258 0.000 2.012 6 L HA -0.155 4.185 4.340 0.001 0.000 0.210 6 L C 2.098 178.657 176.870 -0.517 0.000 1.073 6 L CA 1.977 56.368 54.840 -0.748 0.000 0.748 6 L CB -0.746 40.534 42.059 -1.298 0.000 0.891 6 L HN -0.035 nan 8.230 nan 0.000 0.431 7 K N -0.777 119.395 120.400 -0.381 0.000 2.063 7 K HA -0.196 4.124 4.320 0.001 0.000 0.208 7 K C 2.213 178.795 176.600 -0.031 0.000 1.048 7 K CA 1.719 57.955 56.287 -0.085 0.000 0.928 7 K CB -0.262 32.296 32.500 0.097 0.000 0.713 7 K HN 0.631 nan 8.250 nan 0.000 0.442 8 S N 0.618 116.294 115.700 -0.039 0.000 2.370 8 S HA -0.176 4.294 4.470 0.001 0.000 0.226 8 S C 1.972 176.563 174.600 -0.014 0.000 1.033 8 S CA 1.004 59.200 58.200 -0.005 0.000 1.011 8 S CB -0.425 62.777 63.200 0.004 0.000 0.852 8 S HN 0.379 nan 8.310 nan 0.000 0.457 9 R N 0.919 121.388 120.500 -0.052 0.000 2.081 9 R HA 0.144 4.484 4.340 0.001 0.000 0.235 9 R C 2.141 178.411 176.300 -0.050 0.000 1.131 9 R CA 1.462 57.533 56.100 -0.049 0.000 0.960 9 R CB -0.638 29.619 30.300 -0.072 0.000 0.856 9 R HN 0.419 nan 8.270 nan 0.000 0.436 10 L N 0.641 121.828 121.223 -0.060 0.000 2.610 10 L HA -0.052 4.288 4.340 0.001 0.000 0.232 10 L C 0.651 177.568 176.870 0.079 0.000 1.149 10 L CA 0.485 55.327 54.840 0.004 0.000 0.872 10 L CB 0.028 42.105 42.059 0.029 0.000 0.992 10 L HN 0.102 nan 8.230 nan 0.000 0.447 11 D N -1.208 119.229 120.400 0.062 0.000 2.474 11 D HA -0.028 4.612 4.640 0.001 0.000 0.213 11 D C 1.831 178.179 176.300 0.080 0.000 1.120 11 D CA 0.118 54.171 54.000 0.088 0.000 0.836 11 D CB 0.609 41.452 40.800 0.071 0.000 1.019 11 D HN -0.061 nan 8.370 nan 0.000 0.507 12 K N 0.674 121.104 120.400 0.051 0.000 2.074 12 K HA -0.072 4.248 4.320 0.001 0.000 0.209 12 K C 0.240 176.879 176.600 0.064 0.000 1.048 12 K CA 1.056 57.367 56.287 0.041 0.000 0.926 12 K CB -0.047 32.459 32.500 0.010 0.000 0.713 12 K HN -0.096 nan 8.250 nan 0.000 0.444 13 V N 1.983 121.952 119.914 0.090 0.000 2.328 13 V HA 0.098 4.219 4.120 0.001 0.000 0.278 13 V C 1.161 177.415 176.094 0.267 0.000 1.021 13 V CA 0.116 62.510 62.300 0.157 0.000 0.838 13 V CB 1.091 32.988 31.823 0.125 0.000 0.999 13 V HN 0.447 nan 8.190 nan 0.000 0.447 14 S N 3.560 119.378 115.700 0.197 0.000 2.368 14 S HA -0.040 4.430 4.470 0.001 0.000 0.225 14 S C 0.805 175.524 174.600 0.198 0.000 1.030 14 S CA 0.715 59.019 58.200 0.173 0.000 0.999 14 S CB -0.005 63.266 63.200 0.119 0.000 0.844 14 S HN 0.601 nan 8.310 nan 0.000 0.459 15 S N 1.059 116.904 115.700 0.241 0.000 2.571 15 S HA 0.767 5.237 4.470 0.001 0.000 0.284 15 S C -0.924 173.878 174.600 0.336 0.000 1.128 15 S CA -0.854 57.475 58.200 0.215 0.000 0.970 15 S CB 1.645 64.959 63.200 0.189 0.000 1.039 15 S HN 0.623 nan 8.310 nan 0.000 0.485 16 F N -0.483 119.602 119.950 0.226 0.000 2.773 16 F HA 0.572 5.100 4.527 0.001 0.000 0.314 16 F C -1.285 174.676 175.800 0.268 0.000 1.160 16 F CA -0.995 57.127 58.000 0.203 0.000 0.920 16 F CB 1.124 40.203 39.000 0.131 0.000 1.323 16 F HN 0.656 nan 8.300 nan 0.000 0.457 17 H N 0.980 120.251 119.070 0.335 0.000 2.823 17 H HA 0.807 5.364 4.556 0.001 0.000 0.332 17 H C -1.841 173.533 175.328 0.077 0.000 0.980 17 H CA -0.901 55.169 56.048 0.037 0.000 1.286 17 H CB 1.513 31.241 29.762 -0.056 0.000 1.541 17 H HN 1.127 nan 8.280 nan 0.000 0.521 18 A N 4.182 127.101 122.820 0.166 0.000 2.343 18 A HA 0.426 4.746 4.320 0.001 0.000 0.316 18 A C -0.756 176.602 177.584 -0.377 0.000 1.104 18 A CA -0.639 51.306 52.037 -0.154 0.000 0.768 18 A CB 1.704 20.773 19.000 0.114 0.000 1.213 18 A HN 0.545 nan 8.150 nan 0.000 0.456 19 S N 1.537 116.851 115.700 -0.643 0.000 2.475 19 S HA 0.851 5.321 4.470 0.001 0.000 0.298 19 S C -1.141 173.127 174.600 -0.552 0.000 1.119 19 S CA -0.303 57.637 58.200 -0.434 0.000 1.085 19 S CB 0.056 63.043 63.200 -0.354 0.000 1.028 19 S HN 0.426 nan 8.310 nan 0.000 0.489 20 F N 1.266 121.252 119.950 0.060 0.000 2.576 20 F HA 0.418 4.946 4.527 0.001 0.000 0.313 20 F C 0.643 176.502 175.800 0.097 0.000 1.078 20 F CA -0.856 57.221 58.000 0.129 0.000 0.921 20 F CB 1.990 41.170 39.000 0.300 0.000 1.232 20 F HN 0.521 nan 8.300 nan 0.000 0.459 21 T N -0.386 114.314 114.554 0.243 0.000 2.817 21 T HA 0.359 4.709 4.350 0.001 0.000 0.293 21 T C -0.595 174.150 174.700 0.075 0.000 0.964 21 T CA -0.738 61.431 62.100 0.115 0.000 1.085 21 T CB 1.497 70.397 68.868 0.053 0.000 0.921 21 T HN 0.704 nan 8.240 nan 0.000 0.502 22 Q N 1.921 121.717 119.800 -0.008 0.000 2.274 22 Q HA 0.463 4.803 4.340 0.001 0.000 0.260 22 Q C -1.270 174.592 176.000 -0.230 0.000 0.974 22 Q CA -0.881 54.773 55.803 -0.249 0.000 0.876 22 Q CB 1.178 29.846 28.738 -0.117 0.000 1.297 22 Q HN 0.691 nan 8.270 nan 0.000 0.446 23 K N 2.352 122.542 120.400 -0.349 0.000 2.471 23 K HA 0.571 4.891 4.320 0.001 0.000 0.252 23 K C -1.590 174.900 176.600 -0.183 0.000 0.938 23 K CA -0.671 55.498 56.287 -0.196 0.000 0.796 23 K CB 2.363 34.773 32.500 -0.150 0.000 1.161 23 K HN 0.400 nan 8.250 nan 0.000 0.425 24 V N 1.378 121.239 119.914 -0.088 0.000 2.841 24 V HA 0.564 4.685 4.120 0.001 0.000 0.310 24 V C -0.583 175.505 176.094 -0.009 0.000 1.090 24 V CA -0.807 61.473 62.300 -0.033 0.000 0.930 24 V CB 2.162 33.994 31.823 0.014 0.000 1.014 24 V HN 0.979 nan 8.190 nan 0.000 0.425 25 T N -0.808 113.751 114.554 0.008 0.000 2.952 25 T HA 0.635 4.985 4.350 0.001 0.000 0.305 25 T C -0.832 173.883 174.700 0.026 0.000 1.064 25 T CA -0.875 61.232 62.100 0.011 0.000 1.008 25 T CB 1.832 70.703 68.868 0.005 0.000 1.078 25 T HN 0.774 nan 8.240 nan 0.000 0.459 33 Q N 3.272 123.060 119.800 -0.020 0.000 2.296 33 Q HA 0.479 4.820 4.340 0.001 0.000 0.257 33 Q C -0.179 175.804 176.000 -0.029 0.000 0.942 33 Q CA -0.095 55.696 55.803 -0.019 0.000 0.939 33 Q CB 2.109 30.840 28.738 -0.011 0.000 1.198 33 Q HN 0.754 nan 8.270 nan 0.000 0.429 34 E N 0.833 121.018 120.200 -0.025 0.000 2.249 34 E HA 0.647 4.998 4.350 0.001 0.000 0.280 34 E C -0.081 176.511 176.600 -0.013 0.000 1.016 34 E CA -0.448 55.935 56.400 -0.028 0.000 0.830 34 E CB 1.445 31.133 29.700 -0.020 0.000 1.081 34 E HN 0.703 nan 8.360 nan 0.000 0.395 35 G N 1.721 110.514 108.800 -0.012 0.000 2.911 35 G HA2 0.404 4.364 3.960 0.001 0.000 0.299 35 G HA3 0.404 4.364 3.960 0.001 0.000 0.299 35 G C -1.349 173.574 174.900 0.039 0.000 1.283 35 G CA -0.568 44.543 45.100 0.018 0.000 0.805 35 G HN 0.410 nan 8.290 nan 0.000 0.548 36 Q N -1.194 118.647 119.800 0.068 0.000 2.347 36 Q HA 0.596 4.936 4.340 0.001 0.000 0.271 36 Q C -0.632 175.423 176.000 0.092 0.000 1.064 36 Q CA -0.864 54.991 55.803 0.088 0.000 0.800 36 Q CB 2.710 31.490 28.738 0.070 0.000 1.304 36 Q HN 0.785 nan 8.270 nan 0.000 0.438 37 G N 1.185 110.066 108.800 0.135 0.000 2.590 37 G HA2 0.565 4.525 3.960 0.001 0.000 0.310 37 G HA3 0.565 4.525 3.960 0.001 0.000 0.310 37 G C -1.525 173.322 174.900 -0.088 0.000 1.347 37 G CA -0.243 44.813 45.100 -0.073 0.000 0.963 37 G HN 0.462 nan 8.290 nan 0.000 0.494 38 D N 0.332 120.458 120.400 -0.456 0.000 2.757 38 D HA 0.525 5.165 4.640 0.001 0.000 0.249 38 D C -1.099 175.019 176.300 -0.302 0.000 1.168 38 D CA -0.294 53.510 54.000 -0.327 0.000 0.870 38 D CB 2.404 42.953 40.800 -0.419 0.000 1.411 38 D HN 0.323 nan 8.370 nan 0.000 0.525 39 L N 3.579 124.803 121.223 0.000 0.000 2.381 39 L HA 0.648 4.988 4.340 0.001 0.000 0.274 39 L C -1.712 175.195 176.870 0.061 0.000 0.988 39 L CA -0.527 54.515 54.840 0.337 0.000 0.824 39 L CB 1.175 43.667 42.059 0.723 0.000 1.263 39 L HN 0.368 nan 8.230 nan 0.000 0.410 40 W N 5.864 127.326 121.300 0.269 0.000 2.587 40 W HA 0.716 5.376 4.660 0.001 0.000 0.324 40 W C -1.139 175.489 176.519 0.182 0.000 1.040 40 W CA -0.743 56.681 57.345 0.132 0.000 1.222 40 W CB 2.124 31.595 29.460 0.018 0.000 1.381 40 W HN 0.246 nan 8.180 nan 0.000 0.483 41 V N 3.678 123.611 119.914 0.031 0.000 2.876 41 V HA 0.461 4.582 4.120 0.001 0.000 0.312 41 V C -0.315 175.760 176.094 -0.032 0.000 1.085 41 V CA -1.005 61.228 62.300 -0.112 0.000 0.945 41 V CB 2.526 33.968 31.823 -0.635 0.000 1.017 41 V HN 0.234 nan 8.190 nan 0.000 0.428 42 K N 3.749 124.072 120.400 -0.128 0.000 2.705 42 K HA 0.410 4.731 4.320 0.001 0.000 0.238 42 K C -0.522 176.012 176.600 -0.110 0.000 0.996 42 K CA -0.658 55.569 56.287 -0.100 0.000 1.007 42 K CB 0.973 33.338 32.500 -0.226 0.000 1.206 42 K HN 0.540 nan 8.250 nan 0.000 0.488 43 R N 2.520 123.018 120.500 -0.003 0.000 2.698 43 R HA 0.080 4.421 4.340 0.001 0.000 0.266 43 R C -1.396 174.904 176.300 0.000 0.000 1.026 43 R CA -1.038 55.075 56.100 0.022 0.000 1.102 43 R CB -0.084 30.260 30.300 0.073 0.000 0.978 43 R HN 0.429 nan 8.270 nan 0.000 0.436 44 P HA 0.134 nan 4.420 nan 0.000 0.259 44 P C -0.172 177.145 177.300 0.029 0.000 1.233 44 P CA 0.494 63.607 63.100 0.021 0.000 0.827 44 P CB 0.626 32.339 31.700 0.022 0.000 1.154 45 N N -0.549 118.143 118.700 -0.012 0.000 2.177 45 N HA 0.225 4.965 4.740 0.001 0.000 0.218 45 N C -0.105 175.330 175.510 -0.125 0.000 1.182 45 N CA -0.202 52.843 53.050 -0.008 0.000 0.882 45 N CB 0.554 39.024 38.487 -0.029 0.000 1.052 45 N HN 0.067 nan 8.380 nan 0.000 0.519 46 L N 1.669 122.740 121.223 -0.254 0.000 2.307 46 L HA 0.612 4.953 4.340 0.001 0.000 0.284 46 L C -0.994 175.563 176.870 -0.522 0.000 1.023 46 L CA -1.007 53.444 54.840 -0.649 0.000 0.810 46 L CB 0.655 42.017 42.059 -1.162 0.000 1.231 46 L HN 0.014 nan 8.230 nan 0.000 0.423 47 F N 0.679 120.458 119.950 -0.285 0.000 2.741 47 F HA 0.567 5.095 4.527 0.001 0.000 0.311 47 F C -1.404 174.683 175.800 0.478 0.000 1.149 47 F CA -1.062 57.037 58.000 0.164 0.000 0.930 47 F CB 1.585 40.651 39.000 0.110 0.000 1.312 47 F HN 0.321 nan 8.300 nan 0.000 0.450 48 N N 1.675 120.901 118.700 0.876 0.000 2.454 48 N HA 0.185 4.925 4.740 0.001 0.000 0.291 48 N C -2.401 173.610 175.510 0.835 0.000 1.079 48 N CA -0.239 53.229 53.050 0.697 0.000 0.893 48 N CB 2.298 41.029 38.487 0.407 0.000 1.512 48 N HN 0.957 nan 8.380 nan 0.000 0.497 49 W N 5.923 127.501 121.300 0.463 0.000 2.656 49 W HA 0.365 5.026 4.660 0.002 0.000 0.327 49 W C -1.600 175.062 176.519 0.237 0.000 1.041 49 W CA -0.417 57.102 57.345 0.290 0.000 1.229 49 W CB 1.171 30.669 29.460 0.064 0.000 1.397 49 W HN 0.537 nan 8.180 nan 0.000 0.479 50 H N 7.416 126.076 119.070 -0.684 0.000 2.759 50 H HA 0.460 5.017 4.556 0.001 0.000 0.354 50 H C -1.067 173.740 175.328 -0.868 0.000 1.074 50 H CA -0.278 55.460 56.048 -0.517 0.000 1.226 50 H CB 1.925 31.667 29.762 -0.032 0.000 1.648 50 H HN 0.635 nan 8.280 nan 0.000 0.529 51 M N 2.328 121.482 119.600 -0.743 0.000 2.575 51 M HA 0.373 4.854 4.480 0.001 0.000 0.284 51 M C -0.257 175.922 176.300 -0.202 0.000 1.253 51 M CA -0.805 54.288 55.300 -0.346 0.000 0.861 51 M CB 2.460 34.978 32.600 -0.138 0.000 1.733 51 M HN 0.377 nan 8.290 nan 0.000 0.462 52 T N -3.314 111.233 114.554 -0.011 0.000 3.014 52 T HA 0.271 4.621 4.350 0.001 0.000 0.250 52 T C 0.436 175.151 174.700 0.024 0.000 1.060 52 T CA 0.156 62.270 62.100 0.025 0.000 1.040 52 T CB 0.261 69.177 68.868 0.079 0.000 0.971 52 T HN 0.671 nan 8.240 nan 0.000 0.497 53 Q N 1.298 121.129 119.800 0.052 0.000 2.345 53 Q HA 0.358 4.698 4.340 0.001 0.000 0.268 53 Q C -2.200 173.873 176.000 0.121 0.000 1.054 53 Q CA -2.396 53.442 55.803 0.059 0.000 0.835 53 Q CB 2.397 31.157 28.738 0.037 0.000 1.339 53 Q HN 0.052 nan 8.270 nan 0.000 0.447 54 P HA 0.006 nan 4.420 nan 0.000 0.236 54 P C -0.521 176.794 177.300 0.026 0.000 1.177 54 P CA 0.818 63.954 63.100 0.060 0.000 0.773 54 P CB 0.874 32.618 31.700 0.072 0.000 0.878 55 D N -0.362 120.067 120.400 0.048 0.000 2.753 55 D HA 0.103 4.743 4.640 0.001 0.000 0.224 55 D C -0.717 175.610 176.300 0.044 0.000 1.213 55 D CA -0.506 53.502 54.000 0.014 0.000 0.833 55 D CB 2.195 43.025 40.800 0.050 0.000 1.607 55 D HN -0.045 nan 8.370 nan 0.000 0.463 56 E N 0.716 120.944 120.200 0.047 0.000 2.417 56 E HA 0.228 4.578 4.350 0.001 0.000 0.261 56 E C -0.957 175.639 176.600 -0.007 0.000 1.000 56 E CA 0.336 56.757 56.400 0.034 0.000 0.919 56 E CB 0.468 30.302 29.700 0.223 0.000 0.955 56 E HN 0.176 nan 8.360 nan 0.000 0.455 57 S N 4.094 119.707 115.700 -0.144 0.000 2.549 57 S HA 0.571 5.042 4.470 0.001 0.000 0.280 57 S C -0.688 173.765 174.600 -0.246 0.000 1.109 57 S CA -0.696 57.467 58.200 -0.061 0.000 0.905 57 S CB 1.098 64.372 63.200 0.123 0.000 1.081 57 S HN 0.487 nan 8.310 nan 0.000 0.477 58 I N 2.290 122.791 120.570 -0.115 0.000 2.533 58 I HA 0.489 4.659 4.170 0.001 0.000 0.290 58 I C -1.271 174.834 176.117 -0.020 0.000 1.056 58 I CA -0.556 60.732 61.300 -0.020 0.000 1.057 58 I CB 1.686 39.788 38.000 0.170 0.000 1.240 58 I HN 0.312 nan 8.210 nan 0.000 0.423 59 L N 6.625 127.899 121.223 0.085 0.000 2.381 59 L HA 0.672 5.013 4.340 0.001 0.000 0.274 59 L C -1.218 175.821 176.870 0.282 0.000 0.988 59 L CA -0.801 54.103 54.840 0.108 0.000 0.824 59 L CB 2.225 44.388 42.059 0.174 0.000 1.263 59 L HN 0.261 nan 8.230 nan 0.000 0.410 60 V N 1.836 121.878 119.914 0.213 0.000 2.577 60 V HA 0.364 4.485 4.120 0.001 0.000 0.303 60 V C -0.287 175.862 176.094 0.092 0.000 1.042 60 V CA -0.527 61.896 62.300 0.204 0.000 0.872 60 V CB 2.002 33.972 31.823 0.245 0.000 0.998 60 V HN 0.741 nan 8.190 nan 0.000 0.423 61 S N 2.179 117.711 115.700 -0.281 0.000 2.433 61 S HA 0.374 4.845 4.470 0.001 0.000 0.310 61 S C 0.445 174.959 174.600 -0.144 0.000 1.097 61 S CA -0.513 57.435 58.200 -0.421 0.000 1.103 61 S CB 1.073 63.537 63.200 -1.227 0.000 0.992 61 S HN 0.935 nan 8.310 nan 0.000 0.469 62 D N 3.201 123.636 120.400 0.058 0.000 2.328 62 D HA 0.282 4.922 4.640 0.001 0.000 0.221 62 D C 1.303 177.618 176.300 0.026 0.000 1.072 62 D CA 0.545 54.614 54.000 0.116 0.000 0.850 62 D CB -0.086 40.870 40.800 0.260 0.000 0.922 62 D HN 0.853 nan 8.370 nan 0.000 0.516 63 G N 0.054 108.818 108.800 -0.059 0.000 2.307 63 G HA2 -0.253 3.707 3.960 0.001 0.000 0.210 63 G HA3 -0.253 3.707 3.960 0.001 0.000 0.210 63 G C 1.174 176.072 174.900 -0.003 0.000 1.005 63 G CA 0.187 45.257 45.100 -0.051 0.000 0.634 63 G HN 0.249 nan 8.290 nan 0.000 0.496 64 K N -0.373 120.056 120.400 0.049 0.000 2.603 64 K HA 0.240 4.560 4.320 0.001 0.000 0.205 64 K C 0.260 176.973 176.600 0.187 0.000 1.500 64 K CA 0.889 57.249 56.287 0.122 0.000 1.059 64 K CB 0.796 33.397 32.500 0.169 0.000 1.416 64 K HN 0.302 nan 8.250 nan 0.000 0.562 65 T N 2.382 116.969 114.554 0.056 0.000 2.824 65 T HA 0.436 4.786 4.350 0.001 0.000 0.280 65 T C -0.950 173.594 174.700 -0.260 0.000 0.995 65 T CA -0.489 61.499 62.100 -0.187 0.000 1.009 65 T CB 1.552 70.157 68.868 -0.439 0.000 0.955 65 T HN -0.105 nan 8.240 nan 0.000 0.452 66 L N 4.004 125.039 121.223 -0.313 0.000 2.287 66 L HA 0.651 4.992 4.340 0.001 0.000 0.287 66 L C -1.786 174.909 176.870 -0.290 0.000 1.022 66 L CA -0.712 54.020 54.840 -0.181 0.000 0.814 66 L CB 0.495 42.541 42.059 -0.022 0.000 1.217 66 L HN 0.656 nan 8.230 nan 0.000 0.420 67 W N 5.290 126.523 121.300 -0.111 0.000 2.478 67 W HA 0.473 5.134 4.660 0.001 0.000 0.318 67 W C -0.838 175.588 176.519 -0.155 0.000 1.062 67 W CA -0.375 56.825 57.345 -0.241 0.000 1.210 67 W CB 1.155 30.274 29.460 -0.568 0.000 1.325 67 W HN 0.318 nan 8.180 nan 0.000 0.496 68 F N 5.182 125.134 119.950 0.004 0.000 2.427 68 F HA 0.397 4.924 4.527 0.001 0.000 0.348 68 F C -1.289 174.573 175.800 0.103 0.000 1.125 68 F CA -2.133 55.915 58.000 0.080 0.000 0.989 68 F CB 0.472 39.527 39.000 0.092 0.000 1.165 68 F HN 0.356 nan 8.300 nan 0.000 0.442 69 Y N 5.704 126.189 120.300 0.310 0.000 2.350 69 Y HA 0.439 4.989 4.550 0.001 0.000 0.338 69 Y C -1.071 175.024 175.900 0.325 0.000 0.961 69 Y CA -0.988 57.267 58.100 0.258 0.000 1.100 69 Y CB 1.053 39.618 38.460 0.176 0.000 1.179 69 Y HN 0.569 nan 8.280 nan 0.000 0.454 70 N N 9.155 128.048 118.700 0.322 0.000 2.707 70 N HA 0.222 4.962 4.740 0.001 0.000 0.235 70 N C -2.086 173.335 175.510 -0.148 0.000 1.028 70 N CA -1.691 51.406 53.050 0.078 0.000 0.906 70 N CB 1.374 39.980 38.487 0.199 0.000 1.131 70 N HN 0.475 nan 8.380 nan 0.000 0.509 71 P HA -0.229 nan 4.420 nan 0.000 0.217 71 P C 0.714 177.872 177.300 -0.235 0.000 1.158 71 P CA 1.422 64.155 63.100 -0.612 0.000 0.887 71 P CB 0.055 31.369 31.700 -0.643 0.000 0.792 72 F N -0.930 118.990 119.950 -0.049 0.000 2.773 72 F HA -0.027 4.500 4.527 0.001 0.000 0.299 72 F C 1.821 177.648 175.800 0.045 0.000 1.204 72 F CA 0.633 58.640 58.000 0.012 0.000 1.454 72 F CB -0.368 38.636 39.000 0.006 0.000 1.117 72 F HN -0.218 nan 8.300 nan 0.000 0.590 73 V N -1.641 118.382 119.914 0.181 0.000 3.398 73 V HA 0.051 4.171 4.120 0.001 0.000 0.298 73 V C 0.469 176.664 176.094 0.167 0.000 1.496 73 V CA -0.265 62.133 62.300 0.165 0.000 1.044 73 V CB -0.252 31.664 31.823 0.155 0.000 0.880 73 V HN 0.256 nan 8.190 nan 0.000 0.443 74 E N 0.593 120.919 120.200 0.210 0.000 2.360 74 E HA -0.266 4.085 4.350 0.001 0.000 0.238 74 E C 0.074 176.815 176.600 0.235 0.000 1.186 74 E CA 0.513 57.055 56.400 0.238 0.000 0.719 74 E CB -1.091 28.684 29.700 0.126 0.000 1.236 74 E HN 0.732 nan 8.360 nan 0.000 0.386 75 Q N -0.793 119.200 119.800 0.322 0.000 2.397 75 Q HA 0.799 5.139 4.340 0.001 0.000 0.275 75 Q C -1.041 175.162 176.000 0.338 0.000 1.090 75 Q CA -0.429 55.521 55.803 0.244 0.000 0.809 75 Q CB 2.538 31.375 28.738 0.164 0.000 1.362 75 Q HN 0.214 nan 8.270 nan 0.000 0.431 76 A N 1.123 124.075 122.820 0.221 0.000 2.515 76 A HA 0.839 5.160 4.320 0.001 0.000 0.298 76 A C -1.084 176.587 177.584 0.145 0.000 1.059 76 A CA -0.545 51.620 52.037 0.213 0.000 0.698 76 A CB 2.057 21.140 19.000 0.140 0.000 1.289 76 A HN 0.515 nan 8.150 nan 0.000 0.404 77 T N 1.265 115.894 114.554 0.124 0.000 2.841 77 T HA 0.697 5.048 4.350 0.001 0.000 0.283 77 T C -0.213 174.463 174.700 -0.040 0.000 1.000 77 T CA 0.077 62.197 62.100 0.035 0.000 0.977 77 T CB 1.621 70.487 68.868 -0.002 0.000 0.979 77 T HN 1.366 nan 8.240 nan 0.000 0.446 78 A N 2.752 125.449 122.820 -0.205 0.000 2.303 78 A HA 0.846 5.166 4.320 0.001 0.000 0.320 78 A C 0.331 177.635 177.584 -0.467 0.000 1.192 78 A CA -0.687 51.019 52.037 -0.551 0.000 0.821 78 A CB 0.585 19.067 19.000 -0.865 0.000 1.188 78 A HN 0.891 nan 8.150 nan 0.000 0.492 79 T N -1.381 112.900 114.554 -0.455 0.000 2.865 79 T HA 0.623 4.974 4.350 0.001 0.000 0.294 79 T C -0.684 173.835 174.700 -0.303 0.000 1.119 79 T CA -0.708 61.191 62.100 -0.335 0.000 1.007 79 T CB 0.678 69.475 68.868 -0.119 0.000 1.225 79 T HN 0.589 nan 8.240 nan 0.000 0.515 80 W N 1.494 122.711 121.300 -0.138 0.000 2.266 80 W HA 0.373 5.033 4.660 0.001 0.000 0.317 80 W C 1.494 177.958 176.519 -0.090 0.000 1.310 80 W CA -1.050 56.223 57.345 -0.119 0.000 1.207 80 W CB 0.872 30.281 29.460 -0.085 0.000 1.199 80 W HN 0.649 nan 8.180 nan 0.000 0.544 81 L N 4.742 126.088 121.223 0.206 0.000 2.042 81 L HA -0.268 4.072 4.340 0.001 0.000 0.210 81 L C 2.500 179.425 176.870 0.093 0.000 1.076 81 L CA 2.066 56.970 54.840 0.107 0.000 0.749 81 L CB -0.603 41.492 42.059 0.059 0.000 0.893 81 L HN 0.530 nan 8.230 nan 0.000 0.432 82 K N -1.876 118.568 120.400 0.074 0.000 2.280 82 K HA -0.159 4.161 4.320 0.001 0.000 0.202 82 K C 1.009 177.621 176.600 0.019 0.000 1.047 82 K CA 1.661 57.952 56.287 0.007 0.000 0.942 82 K CB -0.434 32.022 32.500 -0.073 0.000 0.739 82 K HN 0.290 nan 8.250 nan 0.000 0.457 83 D N 1.129 121.575 120.400 0.076 0.000 2.340 83 D HA 0.131 4.771 4.640 0.001 0.000 0.220 83 D C 0.355 176.678 176.300 0.039 0.000 1.039 83 D CA 0.342 54.380 54.000 0.062 0.000 0.866 83 D CB 0.325 41.195 40.800 0.118 0.000 0.913 83 D HN 0.413 nan 8.370 nan 0.000 0.523 84 A N 0.620 123.467 122.820 0.044 0.000 2.366 84 A HA 0.490 4.810 4.320 0.001 0.000 0.249 84 A C 0.830 178.399 177.584 -0.025 0.000 1.084 84 A CA -0.069 51.986 52.037 0.030 0.000 0.794 84 A CB 0.308 19.348 19.000 0.067 0.000 1.034 84 A HN 0.177 nan 8.150 nan 0.000 0.491 85 T N -2.098 112.426 114.554 -0.051 0.000 2.907 85 T HA 0.623 4.973 4.350 0.001 0.000 0.290 85 T C 0.281 174.883 174.700 -0.165 0.000 1.066 85 T CA -0.028 62.012 62.100 -0.101 0.000 1.012 85 T CB 1.560 70.381 68.868 -0.079 0.000 1.184 85 T HN 1.254 nan 8.240 nan 0.000 0.522 86 G N 1.359 110.031 108.800 -0.214 0.000 3.343 86 G HA2 0.184 4.145 3.960 0.001 0.000 0.264 86 G HA3 0.184 4.145 3.960 0.001 0.000 0.264 86 G C 0.889 175.647 174.900 -0.236 0.000 0.884 86 G CA -0.605 44.307 45.100 -0.314 0.000 1.916 86 G HN 0.811 nan 8.290 nan 0.000 0.618 87 N N 0.321 118.893 118.700 -0.213 0.000 2.412 87 N HA -0.028 4.712 4.740 0.001 0.000 0.184 87 N C 0.537 175.917 175.510 -0.218 0.000 1.101 87 N CA 0.598 53.558 53.050 -0.151 0.000 0.881 87 N CB 0.227 38.664 38.487 -0.084 0.000 0.969 87 N HN 0.356 nan 8.380 nan 0.000 0.459 88 T N -4.237 110.066 114.554 -0.418 0.000 2.864 88 T HA 0.391 4.741 4.350 0.001 0.000 0.299 88 T C -2.451 171.846 174.700 -0.672 0.000 1.166 88 T CA -1.425 60.321 62.100 -0.590 0.000 1.007 88 T CB 2.787 70.948 68.868 -1.178 0.000 1.219 88 T HN -0.315 nan 8.240 nan 0.000 0.506 89 P HA -0.056 nan 4.420 nan 0.000 0.216 89 P C 1.579 178.541 177.300 -0.562 0.000 1.153 89 P CA 1.215 64.181 63.100 -0.223 0.000 0.848 89 P CB -0.306 31.659 31.700 0.442 0.000 0.787 90 F N -1.293 118.290 119.950 -0.612 0.000 2.234 90 F HA 0.040 4.568 4.527 0.001 0.000 0.299 90 F C 2.310 177.603 175.800 -0.844 0.000 1.087 90 F CA 0.650 58.005 58.000 -1.075 0.000 1.340 90 F CB -1.754 36.018 39.000 -2.046 0.000 1.031 90 F HN -0.238 nan 8.300 nan 0.000 0.500 91 M N 1.037 120.123 119.600 -0.857 0.000 2.254 91 M HA 0.037 4.517 4.480 0.001 0.000 0.265 91 M C 1.890 177.821 176.300 -0.615 0.000 1.066 91 M CA 1.502 56.435 55.300 -0.610 0.000 1.123 91 M CB -0.671 31.625 32.600 -0.506 0.000 1.388 91 M HN 0.291 nan 8.290 nan 0.000 0.425 92 L N -0.868 119.932 121.223 -0.705 0.000 2.046 92 L HA -0.213 4.128 4.340 0.001 0.000 0.208 92 L C 2.232 178.734 176.870 -0.613 0.000 1.077 92 L CA 1.212 55.570 54.840 -0.803 0.000 0.747 92 L CB -0.560 40.839 42.059 -1.101 0.000 0.896 92 L HN 0.303 nan 8.230 nan 0.000 0.432 93 I N -0.614 119.651 120.570 -0.509 0.000 2.286 93 I HA -0.231 3.940 4.170 0.001 0.000 0.245 93 I C 2.764 178.700 176.117 -0.302 0.000 1.104 93 I CA 0.985 62.100 61.300 -0.308 0.000 1.397 93 I CB -0.439 37.297 38.000 -0.441 0.000 1.072 93 I HN 0.176 nan 8.210 nan 0.000 0.417 94 A N 0.982 123.500 122.820 -0.503 0.000 1.877 94 A HA -0.208 4.113 4.320 0.001 0.000 0.216 94 A C 2.405 179.659 177.584 -0.550 0.000 1.186 94 A CA 1.626 53.223 52.037 -0.733 0.000 0.620 94 A CB -0.530 17.577 19.000 -1.488 0.000 0.822 94 A HN 0.303 nan 8.150 nan 0.000 0.443 95 R N -1.630 118.592 120.500 -0.463 0.000 2.073 95 R HA -0.057 4.283 4.340 0.001 0.000 0.229 95 R C 0.485 176.666 176.300 -0.198 0.000 1.120 95 R CA 0.579 56.523 56.100 -0.260 0.000 0.967 95 R CB -0.221 29.901 30.300 -0.298 0.000 0.862 95 R HN 0.552 nan 8.270 nan 0.000 0.436 96 N N 1.575 120.126 118.700 -0.248 0.000 2.689 96 N HA -0.170 4.571 4.740 0.001 0.000 0.263 96 N C -1.383 174.069 175.510 -0.096 0.000 0.987 96 N CA 0.570 53.583 53.050 -0.062 0.000 0.782 96 N CB -0.368 38.187 38.487 0.113 0.000 0.903 96 N HN 0.154 nan 8.380 nan 0.000 0.547 97 Q N -0.047 119.524 119.800 -0.382 0.000 2.293 97 Q HA 0.323 4.663 4.340 0.001 0.000 0.261 97 Q C 1.047 176.882 176.000 -0.275 0.000 0.960 97 Q CA -0.451 55.196 55.803 -0.260 0.000 0.882 97 Q CB 1.449 30.036 28.738 -0.252 0.000 1.275 97 Q HN 0.283 nan 8.270 nan 0.000 0.445 98 S N 1.209 116.902 115.700 -0.011 0.000 2.383 98 S HA -0.180 4.290 4.470 0.001 0.000 0.229 98 S C 1.741 176.356 174.600 0.025 0.000 1.030 98 S CA 1.762 60.030 58.200 0.113 0.000 1.002 98 S CB 0.013 63.272 63.200 0.099 0.000 0.829 98 S HN 0.783 nan 8.310 nan 0.000 0.467 99 S N 1.660 117.327 115.700 -0.055 0.000 2.419 99 S HA -0.136 4.334 4.470 0.001 0.000 0.233 99 S C 1.225 175.763 174.600 -0.103 0.000 1.016 99 S CA 1.193 59.355 58.200 -0.062 0.000 0.974 99 S CB -0.366 62.790 63.200 -0.074 0.000 0.786 99 S HN 0.335 nan 8.310 nan 0.000 0.492 100 D N 1.089 121.347 120.400 -0.237 0.000 2.110 100 D HA 0.042 4.682 4.640 0.001 0.000 0.202 100 D C 1.595 177.853 176.300 -0.070 0.000 0.975 100 D CA 0.958 54.780 54.000 -0.296 0.000 0.839 100 D CB -0.554 39.847 40.800 -0.664 0.000 0.996 100 D HN 0.624 nan 8.370 nan 0.000 0.464 101 W N 1.001 122.336 121.300 0.059 0.000 2.342 101 W HA -0.151 4.510 4.660 0.000 0.000 0.297 101 W C 2.349 178.955 176.519 0.146 0.000 1.213 101 W CA -0.011 57.396 57.345 0.102 0.000 1.251 101 W CB -0.274 29.191 29.460 0.008 0.000 1.136 101 W HN 0.010 nan 8.180 nan 0.000 0.526 102 Q N 0.722 120.683 119.800 0.269 0.000 2.364 102 Q HA -0.165 4.175 4.340 0.001 0.000 0.209 102 Q C 1.651 177.707 176.000 0.093 0.000 0.977 102 Q CA 1.325 57.223 55.803 0.158 0.000 0.885 102 Q CB -0.270 28.519 28.738 0.085 0.000 0.941 102 Q HN 0.397 nan 8.270 nan 0.000 0.464 103 Q N -1.115 118.718 119.800 0.055 0.000 2.365 103 Q HA 0.072 4.412 4.340 0.001 0.000 0.203 103 Q C -0.833 174.971 176.000 -0.327 0.000 0.929 103 Q CA 0.024 55.734 55.803 -0.154 0.000 0.948 103 Q CB 0.521 29.092 28.738 -0.278 0.000 1.043 103 Q HN 0.289 nan 8.270 nan 0.000 0.505 104 Y N -0.255 120.097 120.300 0.087 0.000 2.499 104 Y HA 0.276 4.826 4.550 0.000 0.000 0.347 104 Y C -0.332 175.632 175.900 0.106 0.000 0.987 104 Y CA -1.243 56.921 58.100 0.108 0.000 1.044 104 Y CB 1.395 39.958 38.460 0.172 0.000 1.245 104 Y HN -0.105 nan 8.280 nan 0.000 0.461 105 N N 2.678 121.530 118.700 0.254 0.000 2.406 105 N HA 0.432 5.172 4.740 0.001 0.000 0.251 105 N C -1.214 174.416 175.510 0.199 0.000 1.069 105 N CA -0.152 53.001 53.050 0.171 0.000 0.947 105 N CB 0.648 39.206 38.487 0.119 0.000 1.111 105 N HN 0.373 nan 8.380 nan 0.000 0.497 106 I N 1.951 122.625 120.570 0.173 0.000 2.437 106 I HA 0.334 4.504 4.170 0.001 0.000 0.298 106 I C 0.080 176.261 176.117 0.106 0.000 0.984 106 I CA -0.661 60.736 61.300 0.162 0.000 1.214 106 I CB 1.380 39.481 38.000 0.169 0.000 1.365 106 I HN 0.248 nan 8.210 nan 0.000 0.469 107 K N 5.641 126.092 120.400 0.085 0.000 2.471 107 K HA 0.414 4.734 4.320 0.001 0.000 0.252 107 K C -1.176 175.389 176.600 -0.059 0.000 0.938 107 K CA -0.702 55.594 56.287 0.015 0.000 0.796 107 K CB 2.762 35.268 32.500 0.010 0.000 1.161 107 K HN 0.547 nan 8.250 nan 0.000 0.425 108 Q N 2.467 122.175 119.800 -0.154 0.000 2.377 108 Q HA 0.356 4.697 4.340 0.001 0.000 0.271 108 Q C -1.427 174.379 176.000 -0.323 0.000 1.077 108 Q CA -0.725 54.828 55.803 -0.416 0.000 0.820 108 Q CB 1.640 30.040 28.738 -0.562 0.000 1.347 108 Q HN 0.476 nan 8.270 nan 0.000 0.444 109 N N 2.010 120.478 118.700 -0.388 0.000 2.701 109 N HA 0.331 5.072 4.740 0.001 0.000 0.258 109 N C -0.164 175.188 175.510 -0.264 0.000 1.262 109 N CA 0.946 53.849 53.050 -0.244 0.000 0.780 109 N CB 0.940 39.330 38.487 -0.161 0.000 1.380 109 N HN 0.943 nan 8.380 nan 0.000 0.548 110 G N 3.160 111.815 108.800 -0.241 0.000 2.565 110 G HA2 -0.339 3.621 3.960 0.001 0.000 0.295 110 G HA3 -0.339 3.621 3.960 0.001 0.000 0.295 110 G C 0.229 174.995 174.900 -0.223 0.000 1.165 110 G CA 0.560 45.553 45.100 -0.178 0.000 0.977 110 G HN 0.526 nan 8.290 nan 0.000 0.546 111 D N 2.239 122.572 120.400 -0.112 0.000 2.355 111 D HA 0.171 4.812 4.640 0.001 0.000 0.218 111 D C 0.290 176.600 176.300 0.017 0.000 1.004 111 D CA 0.633 54.643 54.000 0.017 0.000 0.880 111 D CB 0.005 40.851 40.800 0.077 0.000 0.911 111 D HN 0.412 nan 8.370 nan 0.000 0.528 112 D N 0.323 120.610 120.400 -0.189 0.000 2.198 112 D HA 0.251 4.892 4.640 0.001 0.000 0.245 112 D C -0.283 175.794 176.300 -0.373 0.000 1.079 112 D CA -0.089 53.829 54.000 -0.137 0.000 0.854 112 D CB 1.138 41.871 40.800 -0.111 0.000 1.148 112 D HN -0.119 nan 8.370 nan 0.000 0.456 113 F N 0.517 120.410 119.950 -0.096 0.000 2.556 113 F HA 0.404 4.931 4.527 0.001 0.000 0.314 113 F C -0.024 175.707 175.800 -0.115 0.000 1.106 113 F CA -0.976 56.960 58.000 -0.106 0.000 0.911 113 F CB 1.931 40.845 39.000 -0.145 0.000 1.190 113 F HN -0.071 nan 8.300 nan 0.000 0.448 114 V N 4.460 124.433 119.914 0.098 0.000 2.577 114 V HA 0.567 4.687 4.120 0.001 0.000 0.303 114 V C -0.974 175.187 176.094 0.112 0.000 1.042 114 V CA -0.605 61.728 62.300 0.055 0.000 0.872 114 V CB 1.819 33.658 31.823 0.026 0.000 0.998 114 V HN 0.477 nan 8.190 nan 0.000 0.423 115 L N 4.272 125.578 121.223 0.139 0.000 2.362 115 L HA 0.883 5.224 4.340 0.001 0.000 0.271 115 L C 0.177 177.200 176.870 0.255 0.000 1.002 115 L CA -0.131 54.831 54.840 0.203 0.000 0.818 115 L CB 2.450 44.606 42.059 0.161 0.000 1.298 115 L HN 0.844 nan 8.230 nan 0.000 0.420 116 T N -0.486 114.268 114.554 0.333 0.000 2.916 116 T HA 0.649 4.999 4.350 0.001 0.000 0.298 116 T C -2.955 171.962 174.700 0.361 0.000 1.031 116 T CA -2.123 60.167 62.100 0.317 0.000 0.993 116 T CB 2.089 71.060 68.868 0.173 0.000 1.045 116 T HN 0.314 nan 8.240 nan 0.000 0.454 117 P HA 0.147 nan 4.420 nan 0.000 0.265 117 P C 0.258 177.515 177.300 -0.071 0.000 1.193 117 P CA -0.232 62.796 63.100 -0.120 0.000 0.765 117 P CB 1.129 32.751 31.700 -0.130 0.000 0.823 118 K N 1.562 121.882 120.400 -0.134 0.000 2.217 118 K HA 0.106 4.427 4.320 0.001 0.000 0.202 118 K C 1.023 177.586 176.600 -0.061 0.000 1.051 118 K CA 0.836 57.086 56.287 -0.062 0.000 0.952 118 K CB 0.171 32.636 32.500 -0.059 0.000 0.736 118 K HN 0.572 nan 8.250 nan 0.000 0.453 119 A N 0.169 122.932 122.820 -0.095 0.000 2.469 119 A HA 0.537 4.857 4.320 0.001 0.000 0.299 119 A C -0.170 177.374 177.584 -0.066 0.000 1.098 119 A CA -0.771 51.224 52.037 -0.069 0.000 0.737 119 A CB 1.466 20.422 19.000 -0.073 0.000 1.312 119 A HN 0.021 nan 8.150 nan 0.000 0.414 120 S N 0.159 115.834 115.700 -0.041 0.000 2.587 120 S HA 0.257 4.727 4.470 0.001 0.000 0.252 120 S C 0.761 175.337 174.600 -0.039 0.000 1.282 120 S CA 0.621 58.803 58.200 -0.030 0.000 0.977 120 S CB -0.172 63.017 63.200 -0.018 0.000 1.015 120 S HN 1.629 nan 8.310 nan 0.000 0.557 121 N N -0.034 118.650 118.700 -0.026 0.000 2.727 121 N HA -0.123 4.617 4.740 0.001 0.000 0.251 121 N C -0.629 174.859 175.510 -0.037 0.000 1.040 121 N CA 0.880 53.913 53.050 -0.028 0.000 0.712 121 N CB -1.264 37.203 38.487 -0.032 0.000 0.912 121 N HN 0.846 nan 8.380 nan 0.000 0.545 122 G N 0.280 109.063 108.800 -0.027 0.000 2.662 122 G HA2 0.339 4.299 3.960 0.001 0.000 0.302 122 G HA3 0.339 4.299 3.960 0.001 0.000 0.302 122 G C 0.293 175.194 174.900 0.003 0.000 1.389 122 G CA -0.467 44.617 45.100 -0.027 0.000 0.998 122 G HN 0.289 nan 8.290 nan 0.000 0.502 123 N N 0.889 119.592 118.700 0.005 0.000 2.512 123 N HA -0.027 4.714 4.740 0.001 0.000 0.183 123 N C -0.206 175.328 175.510 0.040 0.000 1.073 123 N CA 0.223 53.283 53.050 0.017 0.000 0.911 123 N CB 0.120 38.610 38.487 0.005 0.000 0.964 123 N HN 0.223 nan 8.380 nan 0.000 0.447 124 L N 1.732 122.994 121.223 0.066 0.000 2.294 124 L HA 0.279 4.619 4.340 0.001 0.000 0.283 124 L C 0.828 177.794 176.870 0.160 0.000 1.015 124 L CA -0.209 54.702 54.840 0.118 0.000 0.831 124 L CB 1.659 43.807 42.059 0.148 0.000 1.217 124 L HN -0.178 nan 8.230 nan 0.000 0.420 125 K N 2.236 122.715 120.400 0.132 0.000 2.314 125 K HA 0.120 4.440 4.320 0.001 0.000 0.198 125 K C 0.188 176.886 176.600 0.163 0.000 1.045 125 K CA 0.382 56.745 56.287 0.126 0.000 0.988 125 K CB 0.546 33.099 32.500 0.087 0.000 0.783 125 K HN 0.602 nan 8.250 nan 0.000 0.484 126 Q N -0.515 119.393 119.800 0.180 0.000 2.527 126 Q HA 0.326 4.666 4.340 0.001 0.000 0.280 126 Q C -2.083 174.055 176.000 0.230 0.000 0.977 126 Q CA -0.699 55.215 55.803 0.186 0.000 0.837 126 Q CB 1.637 30.448 28.738 0.122 0.000 1.454 126 Q HN 0.040 nan 8.270 nan 0.000 0.387 127 F N 1.741 121.703 119.950 0.021 0.000 2.588 127 F HA 0.679 5.206 4.527 0.000 0.000 0.314 127 F C -1.328 174.488 175.800 0.027 0.000 1.134 127 F CA -0.182 57.816 58.000 -0.004 0.000 0.961 127 F CB 2.087 41.011 39.000 -0.127 0.000 1.239 127 F HN 0.547 nan 8.300 nan 0.000 0.448 128 T N 4.891 119.016 114.554 -0.715 0.000 2.906 128 T HA 0.794 5.145 4.350 0.001 0.000 0.295 128 T C -1.404 172.865 174.700 -0.718 0.000 1.061 128 T CA -0.734 61.052 62.100 -0.523 0.000 1.000 128 T CB 1.890 70.645 68.868 -0.188 0.000 1.103 128 T HN 0.930 nan 8.240 nan 0.000 0.486 129 I N 1.504 121.864 120.570 -0.349 0.000 2.787 129 I HA 0.470 4.640 4.170 0.001 0.000 0.294 129 I C -1.890 174.276 176.117 0.083 0.000 1.365 129 I CA -0.747 60.460 61.300 -0.156 0.000 1.029 129 I CB 2.135 39.990 38.000 -0.241 0.000 1.313 129 I HN 0.842 nan 8.210 nan 0.000 0.431 130 N N 6.934 125.719 118.700 0.142 0.000 2.479 130 N HA 0.487 5.227 4.740 0.001 0.000 0.261 130 N C -2.155 173.497 175.510 0.237 0.000 0.979 130 N CA -0.193 52.976 53.050 0.198 0.000 0.930 130 N CB 2.222 40.809 38.487 0.166 0.000 1.172 130 N HN 0.462 nan 8.380 nan 0.000 0.499 131 V N 2.935 122.989 119.914 0.233 0.000 2.668 131 V HA 0.706 4.827 4.120 0.001 0.000 0.304 131 V C 0.339 176.541 176.094 0.180 0.000 1.071 131 V CA -0.441 61.953 62.300 0.156 0.000 0.894 131 V CB 1.285 33.119 31.823 0.018 0.000 1.008 131 V HN 0.662 nan 8.190 nan 0.000 0.425 132 G N 4.705 113.604 108.800 0.166 0.000 2.616 132 G HA2 0.327 4.287 3.960 0.001 0.000 0.268 132 G HA3 0.327 4.287 3.960 0.001 0.000 0.268 132 G C 0.469 175.414 174.900 0.075 0.000 1.213 132 G CA -0.582 44.599 45.100 0.135 0.000 0.926 132 G HN 0.858 nan 8.290 nan 0.000 0.523 133 R N -0.457 120.081 120.500 0.063 0.000 2.285 133 R HA -0.053 4.288 4.340 0.001 0.000 0.213 133 R C 1.363 177.676 176.300 0.022 0.000 1.068 133 R CA 1.195 57.320 56.100 0.041 0.000 1.004 133 R CB 0.119 30.442 30.300 0.038 0.000 0.873 133 R HN 0.684 nan 8.270 nan 0.000 0.467 134 D N -0.928 119.484 120.400 0.019 0.000 2.349 134 D HA 0.019 4.659 4.640 0.001 0.000 0.224 134 D C 1.163 177.441 176.300 -0.036 0.000 1.029 134 D CA 0.776 54.776 54.000 0.001 0.000 0.879 134 D CB 0.119 40.925 40.800 0.008 0.000 0.906 134 D HN 0.203 nan 8.370 nan 0.000 0.528 135 G N -0.520 108.250 108.800 -0.051 0.000 2.179 135 G HA2 -0.263 3.697 3.960 0.001 0.000 0.260 135 G HA3 -0.263 3.697 3.960 0.001 0.000 0.260 135 G C 0.310 175.080 174.900 -0.217 0.000 0.977 135 G CA 0.352 45.382 45.100 -0.116 0.000 0.641 135 G HN 0.442 nan 8.290 nan 0.000 0.533 136 T N 1.417 115.853 114.554 -0.196 0.000 2.761 136 T HA 0.499 4.850 4.350 0.001 0.000 0.296 136 T C 0.855 175.343 174.700 -0.355 0.000 0.934 136 T CA 0.061 61.966 62.100 -0.325 0.000 1.091 136 T CB 0.845 69.494 68.868 -0.366 0.000 0.896 136 T HN 0.302 nan 8.240 nan 0.000 0.515 137 I N 4.881 125.302 120.570 -0.248 0.000 2.281 137 I HA 0.145 4.315 4.170 0.001 0.000 0.293 137 I C 1.465 177.617 176.117 0.058 0.000 1.085 137 I CA -0.560 60.739 61.300 -0.001 0.000 1.257 137 I CB 0.493 38.619 38.000 0.210 0.000 1.430 137 I HN 0.763 nan 8.210 nan 0.000 0.489 138 H N 5.121 124.309 119.070 0.197 0.000 2.403 138 H HA 0.012 4.569 4.556 0.001 0.000 0.298 138 H C 0.440 175.925 175.328 0.262 0.000 1.059 138 H CA 0.759 56.914 56.048 0.179 0.000 1.363 138 H CB 0.438 30.258 29.762 0.098 0.000 1.410 138 H HN 0.697 nan 8.280 nan 0.000 0.528 139 Q N -0.783 119.250 119.800 0.388 0.000 2.702 139 Q HA 0.424 4.764 4.340 0.001 0.000 0.289 139 Q C -1.793 174.391 176.000 0.306 0.000 0.923 139 Q CA -1.014 54.968 55.803 0.298 0.000 0.787 139 Q CB 1.933 30.772 28.738 0.169 0.000 1.476 139 Q HN 0.059 nan 8.270 nan 0.000 0.402 140 F N -1.175 118.804 119.950 0.050 0.000 2.703 140 F HA 0.883 5.411 4.527 0.001 0.000 0.308 140 F C -1.278 174.540 175.800 0.031 0.000 1.126 140 F CA -0.034 57.913 58.000 -0.089 0.000 0.959 140 F CB 1.529 40.440 39.000 -0.148 0.000 1.297 140 F HN 1.023 nan 8.300 nan 0.000 0.441 141 S N 1.358 117.108 115.700 0.083 0.000 2.656 141 S HA 1.018 5.489 4.470 0.001 0.000 0.273 141 S C -1.311 173.390 174.600 0.168 0.000 1.168 141 S CA -0.347 57.923 58.200 0.117 0.000 0.817 141 S CB 1.517 64.726 63.200 0.015 0.000 1.146 141 S HN 2.300 nan 8.310 nan 0.000 0.475 142 A N 0.026 122.963 122.820 0.194 0.000 2.608 142 A HA 0.739 5.059 4.320 0.001 0.000 0.292 142 A C -1.753 175.918 177.584 0.145 0.000 1.066 142 A CA -0.666 51.499 52.037 0.213 0.000 0.676 142 A CB 1.281 20.461 19.000 0.301 0.000 1.277 142 A HN 1.431 nan 8.150 nan 0.000 0.413 143 V N 1.648 121.640 119.914 0.131 0.000 2.531 143 V HA 0.446 4.566 4.120 0.001 0.000 0.301 143 V C -0.227 175.926 176.094 0.099 0.000 1.034 143 V CA -0.428 61.931 62.300 0.098 0.000 0.865 143 V CB 1.515 33.387 31.823 0.082 0.000 0.995 143 V HN 0.947 nan 8.190 nan 0.000 0.424 144 E N 2.416 122.666 120.200 0.084 0.000 2.227 144 E HA 0.468 4.819 4.350 0.001 0.000 0.268 144 E C 1.222 177.857 176.600 0.059 0.000 0.990 144 E CA 0.003 56.447 56.400 0.072 0.000 0.856 144 E CB 1.301 31.042 29.700 0.068 0.000 1.159 144 E HN 0.673 nan 8.360 nan 0.000 0.401 145 Q N 1.853 121.683 119.800 0.049 0.000 2.197 145 Q HA -0.237 4.103 4.340 0.001 0.000 0.211 145 Q C 1.254 177.275 176.000 0.035 0.000 0.993 145 Q CA 2.418 58.245 55.803 0.039 0.000 0.883 145 Q CB -1.013 27.742 28.738 0.029 0.000 0.916 145 Q HN 0.711 nan 8.270 nan 0.000 0.418 146 D N -1.157 119.265 120.400 0.038 0.000 2.323 146 D HA -0.005 4.635 4.640 0.001 0.000 0.239 146 D C 0.190 176.512 176.300 0.037 0.000 1.129 146 D CA 0.664 54.685 54.000 0.035 0.000 0.865 146 D CB -0.250 40.572 40.800 0.036 0.000 0.913 146 D HN 0.626 nan 8.370 nan 0.000 0.517 147 D N 0.233 120.657 120.400 0.040 0.000 3.046 147 D HA -0.226 4.415 4.640 0.001 0.000 0.210 147 D C -0.102 176.225 176.300 0.044 0.000 1.124 147 D CA 0.524 54.548 54.000 0.040 0.000 0.986 147 D CB -0.980 39.839 40.800 0.031 0.000 1.118 147 D HN 0.570 nan 8.370 nan 0.000 0.416 148 Q N 0.790 120.622 119.800 0.052 0.000 2.313 148 Q HA 0.245 4.585 4.340 0.001 0.000 0.266 148 Q C -0.350 175.690 176.000 0.067 0.000 0.989 148 Q CA 0.098 55.937 55.803 0.059 0.000 0.890 148 Q CB 0.626 29.407 28.738 0.072 0.000 1.200 148 Q HN 0.204 nan 8.270 nan 0.000 0.396 149 R N 1.827 122.361 120.500 0.056 0.000 2.711 149 R HA 0.546 4.887 4.340 0.001 0.000 0.284 149 R C -1.066 175.263 176.300 0.048 0.000 0.968 149 R CA -0.553 55.580 56.100 0.056 0.000 0.924 149 R CB 2.079 32.399 30.300 0.034 0.000 1.162 149 R HN 0.827 nan 8.270 nan 0.000 0.465 150 S N -0.129 115.607 115.700 0.059 0.000 2.541 150 S HA 0.659 5.130 4.470 0.001 0.000 0.271 150 S C -0.909 173.659 174.600 -0.053 0.000 1.133 150 S CA -0.886 57.314 58.200 -0.001 0.000 0.876 150 S CB 1.969 65.248 63.200 0.132 0.000 1.105 150 S HN 0.625 nan 8.310 nan 0.000 0.470 151 S N 0.881 116.406 115.700 -0.291 0.000 2.564 151 S HA 0.831 5.302 4.470 0.001 0.000 0.274 151 S C -1.921 172.296 174.600 -0.638 0.000 1.124 151 S CA -0.786 57.250 58.200 -0.273 0.000 0.869 151 S CB 0.823 63.934 63.200 -0.148 0.000 1.105 151 S HN 0.766 nan 8.310 nan 0.000 0.472 152 Y N 0.059 120.110 120.300 -0.415 0.000 2.421 152 Y HA 0.673 5.223 4.550 0.001 0.000 0.339 152 Y C -0.277 175.531 175.900 -0.152 0.000 0.996 152 Y CA -0.640 57.206 58.100 -0.424 0.000 1.046 152 Y CB 2.261 40.011 38.460 -1.184 0.000 1.226 152 Y HN 0.766 nan 8.280 nan 0.000 0.445 153 Q N 2.516 122.442 119.800 0.210 0.000 2.331 153 Q HA 0.512 4.853 4.340 0.001 0.000 0.267 153 Q C -1.565 174.641 176.000 0.343 0.000 1.006 153 Q CA -0.932 55.014 55.803 0.240 0.000 0.818 153 Q CB 1.718 30.521 28.738 0.109 0.000 1.276 153 Q HN 0.738 nan 8.270 nan 0.000 0.450 154 L N 3.759 125.169 121.223 0.312 0.000 2.499 154 L HA 0.095 4.435 4.340 0.001 0.000 0.273 154 L C 0.167 176.985 176.870 -0.087 0.000 1.195 154 L CA 1.173 55.986 54.840 -0.044 0.000 0.882 154 L CB 0.478 42.496 42.059 -0.068 0.000 1.133 154 L HN 0.847 nan 8.230 nan 0.000 0.483 155 K N 2.088 122.361 120.400 -0.212 0.000 2.190 155 K HA 0.234 4.554 4.320 0.001 0.000 0.202 155 K C -0.131 176.371 176.600 -0.163 0.000 1.045 155 K CA 0.842 57.048 56.287 -0.135 0.000 0.976 155 K CB 0.289 32.714 32.500 -0.127 0.000 0.849 155 K HN 0.778 nan 8.250 nan 0.000 0.468 156 S N 0.137 115.679 115.700 -0.264 0.000 2.542 156 S HA 0.206 4.677 4.470 0.001 0.000 0.276 156 S C -1.666 172.742 174.600 -0.321 0.000 1.148 156 S CA -1.058 57.000 58.200 -0.235 0.000 0.886 156 S CB 1.936 65.024 63.200 -0.186 0.000 1.109 156 S HN 0.130 nan 8.310 nan 0.000 0.458 157 Q N 1.119 120.774 119.800 -0.240 0.000 2.310 157 Q HA 0.501 4.842 4.340 0.001 0.000 0.270 157 Q C -1.666 174.269 176.000 -0.109 0.000 1.025 157 Q CA -0.459 55.217 55.803 -0.211 0.000 0.772 157 Q CB 1.453 30.051 28.738 -0.233 0.000 1.253 157 Q HN 0.727 nan 8.270 nan 0.000 0.450 158 Q N 2.527 122.298 119.800 -0.049 0.000 2.347 158 Q HA 0.417 4.757 4.340 0.001 0.000 0.262 158 Q C -1.072 175.015 176.000 0.145 0.000 0.980 158 Q CA -0.581 55.243 55.803 0.035 0.000 0.867 158 Q CB 1.292 30.056 28.738 0.044 0.000 1.242 158 Q HN 0.478 nan 8.270 nan 0.000 0.453 159 N N 1.681 120.453 118.700 0.119 0.000 2.472 159 N HA 0.737 5.477 4.740 0.001 0.000 0.277 159 N C -0.168 175.438 175.510 0.161 0.000 1.081 159 N CA 0.095 53.250 53.050 0.175 0.000 0.973 159 N CB 1.662 40.215 38.487 0.110 0.000 1.105 159 N HN 0.783 nan 8.380 nan 0.000 0.470 160 G N -0.673 108.245 108.800 0.196 0.000 2.350 160 G HA2 0.406 4.367 3.960 0.001 0.000 0.304 160 G HA3 0.406 4.367 3.960 0.001 0.000 0.304 160 G C -1.208 173.793 174.900 0.168 0.000 1.421 160 G CA -0.511 44.682 45.100 0.155 0.000 0.934 160 G HN 0.601 nan 8.290 nan 0.000 0.632 161 A N -0.862 122.038 122.820 0.133 0.000 2.587 161 A HA 0.504 4.824 4.320 0.001 0.000 0.233 161 A C 0.515 178.180 177.584 0.134 0.000 1.049 161 A CA 0.724 52.839 52.037 0.129 0.000 0.754 161 A CB 0.241 19.297 19.000 0.094 0.000 0.977 161 A HN 1.778 nan 8.150 nan 0.000 0.509 162 V N 2.615 122.615 119.914 0.143 0.000 2.680 162 V HA 0.244 4.365 4.120 0.001 0.000 0.309 162 V C -0.016 176.065 176.094 -0.022 0.000 1.052 162 V CA -0.670 61.678 62.300 0.080 0.000 0.908 162 V CB 1.889 33.792 31.823 0.134 0.000 1.001 162 V HN 1.045 nan 8.190 nan 0.000 0.431 163 D N 2.736 123.058 120.400 -0.130 0.000 2.458 163 D HA 0.269 4.909 4.640 0.001 0.000 0.243 163 D C 1.171 177.326 176.300 -0.242 0.000 1.146 163 D CA 0.691 54.597 54.000 -0.156 0.000 0.877 163 D CB 1.675 42.365 40.800 -0.183 0.000 1.176 163 D HN 0.697 nan 8.370 nan 0.000 0.461 164 A N 3.952 126.710 122.820 -0.104 0.000 1.978 164 A HA -0.132 4.188 4.320 0.001 0.000 0.220 164 A C 2.139 179.639 177.584 -0.140 0.000 1.170 164 A CA 1.862 53.876 52.037 -0.038 0.000 0.636 164 A CB -0.859 18.157 19.000 0.028 0.000 0.810 164 A HN 0.705 nan 8.150 nan 0.000 0.448 165 A N -0.689 122.013 122.820 -0.197 0.000 2.070 165 A HA -0.114 4.206 4.320 0.001 0.000 0.220 165 A C 1.965 179.351 177.584 -0.330 0.000 1.159 165 A CA 2.089 53.995 52.037 -0.218 0.000 0.656 165 A CB -0.325 18.552 19.000 -0.205 0.000 0.800 165 A HN 0.392 nan 8.150 nan 0.000 0.453 166 K N -0.777 119.292 120.400 -0.553 0.000 2.365 166 K HA 0.051 4.371 4.320 0.001 0.000 0.199 166 K C 0.184 176.416 176.600 -0.614 0.000 1.045 166 K CA 0.888 56.711 56.287 -0.773 0.000 0.962 166 K CB -0.431 31.360 32.500 -1.182 0.000 0.759 166 K HN 0.536 nan 8.250 nan 0.000 0.469 167 F N 0.533 120.420 119.950 -0.106 0.000 2.837 167 F HA 0.203 4.731 4.527 0.001 0.000 0.298 167 F C 0.040 175.823 175.800 -0.029 0.000 1.161 167 F CA -0.768 57.201 58.000 -0.052 0.000 1.353 167 F CB 0.483 39.462 39.000 -0.034 0.000 0.951 167 F HN -0.170 nan 8.300 nan 0.000 0.508 168 T N -2.894 111.686 114.554 0.045 0.000 2.909 168 T HA 0.554 4.904 4.350 0.001 0.000 0.299 168 T C -1.204 173.423 174.700 -0.121 0.000 1.073 168 T CA -0.730 61.359 62.100 -0.017 0.000 0.999 168 T CB 2.534 71.366 68.868 -0.059 0.000 1.098 168 T HN 0.009 nan 8.240 nan 0.000 0.477 169 F N 1.135 120.764 119.950 -0.535 0.000 2.508 169 F HA 0.738 5.265 4.527 0.001 0.000 0.325 169 F C -0.758 174.625 175.800 -0.696 0.000 1.090 169 F CA -0.342 57.233 58.000 -0.709 0.000 0.945 169 F CB 2.362 40.636 39.000 -1.211 0.000 1.156 169 F HN 0.810 nan 8.300 nan 0.000 0.463 170 T N 6.386 120.028 114.554 -1.520 0.000 3.842 170 T HA 0.254 4.604 4.350 0.001 0.000 0.336 170 T C -2.778 171.173 174.700 -1.248 0.000 0.900 170 T CA -0.763 60.662 62.100 -1.124 0.000 1.022 170 T CB 1.328 69.841 68.868 -0.591 0.000 1.068 170 T HN 0.417 nan 8.240 nan 0.000 0.464 171 P HA 0.262 nan 4.420 nan 0.000 0.272 171 P C -1.820 175.216 177.300 -0.439 0.000 1.240 171 P CA -0.974 61.625 63.100 -0.835 0.000 0.791 171 P CB 0.673 32.038 31.700 -0.557 0.000 0.978 172 P HA -0.075 nan 4.420 nan 0.000 0.206 172 P C -0.218 177.004 177.300 -0.130 0.000 1.209 172 P CA 1.667 64.675 63.100 -0.154 0.000 0.923 172 P CB 0.116 31.774 31.700 -0.069 0.000 0.761 173 Q N -3.868 115.881 119.800 -0.084 0.000 2.545 173 Q HA 0.535 4.875 4.340 0.001 0.000 0.273 173 Q C 0.118 176.100 176.000 -0.031 0.000 0.975 173 Q CA -0.228 55.538 55.803 -0.063 0.000 0.876 173 Q CB 0.722 29.428 28.738 -0.053 0.000 1.472 173 Q HN 0.431 nan 8.270 nan 0.000 0.389 174 G N -0.310 108.477 108.800 -0.021 0.000 2.184 174 G HA2 -0.224 3.736 3.960 0.001 0.000 0.264 174 G HA3 -0.224 3.736 3.960 0.001 0.000 0.264 174 G C -0.217 174.694 174.900 0.018 0.000 0.975 174 G CA 0.086 45.187 45.100 0.001 0.000 0.642 174 G HN 0.884 nan 8.290 nan 0.000 0.536 175 V N 1.629 121.545 119.914 0.003 0.000 2.465 175 V HA 0.548 4.669 4.120 0.001 0.000 0.279 175 V C 0.802 176.913 176.094 0.028 0.000 1.045 175 V CA 0.150 62.464 62.300 0.025 0.000 0.938 175 V CB 1.510 33.307 31.823 -0.043 0.000 0.986 175 V HN 0.281 nan 8.190 nan 0.000 0.467 176 T N 4.641 119.230 114.554 0.058 0.000 2.837 176 T HA 0.493 4.844 4.350 0.001 0.000 0.285 176 T C -0.203 174.545 174.700 0.081 0.000 0.984 176 T CA -0.302 61.832 62.100 0.057 0.000 1.049 176 T CB 1.478 70.378 68.868 0.052 0.000 0.947 176 T HN 0.373 nan 8.240 nan 0.000 0.472 177 V N 3.346 123.310 119.914 0.083 0.000 2.370 177 V HA 0.319 4.439 4.120 0.001 0.000 0.283 177 V C -0.186 175.948 176.094 0.067 0.000 1.023 177 V CA -0.814 61.558 62.300 0.119 0.000 0.857 177 V CB 1.568 33.502 31.823 0.186 0.000 0.985 177 V HN 0.832 nan 8.190 nan 0.000 0.443 178 D N 3.475 123.902 120.400 0.044 0.000 2.412 178 D HA 0.187 4.827 4.640 0.001 0.000 0.224 178 D C -0.553 175.716 176.300 -0.053 0.000 1.093 178 D CA -0.298 53.700 54.000 -0.004 0.000 0.850 178 D CB 1.087 41.881 40.800 -0.010 0.000 1.046 178 D HN 0.499 nan 8.370 nan 0.000 0.507 179 D N 3.022 123.375 120.400 -0.078 0.000 2.365 179 D HA 0.090 4.731 4.640 0.001 0.000 0.237 179 D C 0.068 176.256 176.300 -0.186 0.000 1.190 179 D CA -0.022 53.879 54.000 -0.166 0.000 0.867 179 D CB 0.840 41.550 40.800 -0.150 0.000 1.050 179 D HN 0.426 nan 8.370 nan 0.000 0.491 180 Q N 2.633 122.292 119.800 -0.235 0.000 2.222 180 Q HA 0.166 4.507 4.340 0.001 0.000 0.206 180 Q C -0.014 175.809 176.000 -0.295 0.000 0.877 180 Q CA -0.119 55.563 55.803 -0.202 0.000 0.958 180 Q CB 0.656 29.306 28.738 -0.147 0.000 1.075 180 Q HN 0.177 nan 8.270 nan 0.000 0.483 181 R N 1.777 121.981 120.500 -0.493 0.000 2.220 181 R HA 0.165 4.505 4.340 0.001 0.000 0.340 181 R C 0.087 176.195 176.300 -0.319 0.000 1.076 181 R CA -0.068 55.522 56.100 -0.850 0.000 0.920 181 R CB 0.634 29.991 30.300 -1.571 0.000 1.062 181 R HN 0.037 nan 8.270 nan 0.000 0.469 182 K N 0.000 120.415 120.400 0.024 0.000 2.780 182 K HA 0.000 4.320 4.320 0.001 0.000 0.191 182 K CA 0.000 56.376 56.287 0.148 0.000 0.838 182 K CB 0.000 32.584 32.500 0.140 0.000 1.064 182 K HN 0.000 nan 8.250 nan 0.000 0.543