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 1nlk_1_L DATA FIRST_RESID 2 DATA SEQUENCE AIERTLSIIK PDGLEKGVIG KIISRFEEKG LKPVAIRLQH LSQAQAEGFY DATA SEQUENCE AVHKARPFFK DLVQFMISGP VVLMVLEGEN AVLANRDIMG ATNPAQAAEG DATA SEQUENCE TIRKDFATSI DKNTVHGSDS LENAKIEIAY FFRETEIHSY PYQ 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.575 177.584 -0.016 0.000 1.274 2 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 2 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 3 I N 2.459 123.017 120.570 -0.021 0.000 2.517 3 I HA 0.274 4.443 4.170 -0.001 0.000 0.285 3 I C 0.028 176.123 176.117 -0.036 0.000 1.106 3 I CA 0.554 61.834 61.300 -0.032 0.000 1.402 3 I CB 0.593 38.568 38.000 -0.042 0.000 1.399 3 I HN 0.471 nan 8.210 nan 0.000 0.535 4 E N 6.693 126.870 120.200 -0.040 0.000 2.393 4 E HA 0.626 4.976 4.350 -0.001 0.000 0.265 4 E C -0.900 175.666 176.600 -0.055 0.000 0.941 4 E CA -1.145 55.232 56.400 -0.040 0.000 0.801 4 E CB 2.011 31.694 29.700 -0.029 0.000 1.313 4 E HN 0.432 nan 8.360 nan 0.000 0.435 5 R N 0.406 120.876 120.500 -0.051 0.000 2.621 5 R HA 0.566 4.905 4.340 -0.001 0.000 0.292 5 R C -0.913 175.362 176.300 -0.042 0.000 0.969 5 R CA -0.602 55.460 56.100 -0.064 0.000 0.887 5 R CB 2.303 32.561 30.300 -0.070 0.000 1.180 5 R HN 0.462 nan 8.270 nan 0.000 0.450 6 T N 1.585 116.107 114.554 -0.053 0.000 2.883 6 T HA 0.436 4.786 4.350 -0.001 0.000 0.301 6 T C -1.571 173.129 174.700 0.001 0.000 1.158 6 T CA -0.652 61.437 62.100 -0.018 0.000 1.007 6 T CB 1.557 70.402 68.868 -0.039 0.000 1.186 6 T HN 0.349 nan 8.240 nan 0.000 0.499 7 L N 3.091 124.372 121.223 0.096 0.000 2.292 7 L HA 0.774 5.114 4.340 -0.001 0.000 0.284 7 L C -0.196 176.782 176.870 0.180 0.000 1.065 7 L CA 0.219 55.171 54.840 0.186 0.000 0.806 7 L CB 1.473 43.752 42.059 0.367 0.000 1.175 7 L HN 0.575 nan 8.230 nan 0.000 0.431 8 S N 5.515 121.294 115.700 0.133 0.000 2.526 8 S HA 0.770 5.240 4.470 -0.001 0.000 0.293 8 S C -0.875 173.834 174.600 0.181 0.000 1.092 8 S CA -0.649 57.624 58.200 0.122 0.000 0.980 8 S CB 0.810 63.968 63.200 -0.069 0.000 1.048 8 S HN 0.526 nan 8.310 nan 0.000 0.483 9 I N 4.499 125.210 120.570 0.234 0.000 2.499 9 I HA 0.416 4.586 4.170 -0.001 0.000 0.288 9 I C -0.809 175.401 176.117 0.155 0.000 1.048 9 I CA -0.652 60.725 61.300 0.128 0.000 1.062 9 I CB 1.982 40.016 38.000 0.056 0.000 1.238 9 I HN 0.571 nan 8.210 nan 0.000 0.426 10 I N 6.556 127.180 120.570 0.090 0.000 2.291 10 I HA 0.194 4.364 4.170 -0.001 0.000 0.292 10 I C 0.472 176.604 176.117 0.025 0.000 1.064 10 I CA -0.481 60.870 61.300 0.085 0.000 1.269 10 I CB 0.363 38.395 38.000 0.052 0.000 1.418 10 I HN 0.487 nan 8.210 nan 0.000 0.485 11 K N 7.176 127.617 120.400 0.069 0.000 2.286 11 K HA 0.065 4.384 4.320 -0.001 0.000 0.256 11 K C -1.516 175.035 176.600 -0.083 0.000 0.999 11 K CA -1.092 55.194 56.287 -0.002 0.000 0.908 11 K CB 0.097 32.699 32.500 0.169 0.000 0.981 11 K HN 0.231 nan 8.250 nan 0.000 0.500 12 P HA -0.287 nan 4.420 nan 0.000 0.218 12 P C 0.712 177.987 177.300 -0.042 0.000 1.154 12 P CA 1.727 64.679 63.100 -0.248 0.000 0.872 12 P CB 0.011 31.413 31.700 -0.497 0.000 0.790 13 D N -1.309 119.175 120.400 0.140 0.000 2.218 13 D HA -0.104 4.535 4.640 -0.001 0.000 0.204 13 D C 2.118 178.458 176.300 0.067 0.000 0.976 13 D CA 1.575 55.675 54.000 0.167 0.000 0.853 13 D CB -1.319 39.642 40.800 0.268 0.000 0.939 13 D HN 0.178 nan 8.370 nan 0.000 0.481 14 G N 0.824 109.650 108.800 0.042 0.000 2.408 14 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.217 14 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.217 14 G C 1.770 176.626 174.900 -0.073 0.000 1.150 14 G CA 0.612 45.692 45.100 -0.033 0.000 0.776 14 G HN 0.230 nan 8.290 nan 0.000 0.542 15 L N 0.412 121.602 121.223 -0.055 0.000 2.072 15 L HA 0.084 4.424 4.340 -0.001 0.000 0.205 15 L C 2.690 179.531 176.870 -0.050 0.000 1.079 15 L CA 1.311 56.114 54.840 -0.062 0.000 0.752 15 L CB -0.512 41.507 42.059 -0.067 0.000 0.906 15 L HN 0.238 nan 8.230 nan 0.000 0.436 16 E N -0.106 120.076 120.200 -0.031 0.000 2.153 16 E HA -0.225 4.125 4.350 -0.001 0.000 0.194 16 E C 1.861 178.451 176.600 -0.017 0.000 0.988 16 E CA 0.977 57.369 56.400 -0.014 0.000 0.811 16 E CB -0.084 29.622 29.700 0.011 0.000 0.746 16 E HN 0.425 nan 8.360 nan 0.000 0.466 17 K N -0.347 120.035 120.400 -0.030 0.000 2.486 17 K HA 0.037 4.357 4.320 -0.001 0.000 0.194 17 K C 0.868 177.423 176.600 -0.075 0.000 1.033 17 K CA 0.436 56.699 56.287 -0.041 0.000 1.004 17 K CB 0.384 32.855 32.500 -0.048 0.000 0.798 17 K HN 0.200 nan 8.250 nan 0.000 0.495 18 G N 1.681 110.431 108.800 -0.082 0.000 2.295 18 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.287 18 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.287 18 G C 0.338 175.157 174.900 -0.136 0.000 1.055 18 G CA 0.424 45.473 45.100 -0.085 0.000 0.922 18 G HN 0.307 nan 8.290 nan 0.000 0.503 19 V N -2.858 116.925 119.914 -0.219 0.000 2.988 19 V HA 0.503 4.623 4.120 -0.001 0.000 0.356 19 V C 1.921 177.849 176.094 -0.277 0.000 1.380 19 V CA 0.395 62.489 62.300 -0.343 0.000 1.184 19 V CB -0.508 30.840 31.823 -0.792 0.000 1.204 19 V HN 0.345 nan 8.190 nan 0.000 0.530 20 I N 1.980 122.456 120.570 -0.156 0.000 2.163 20 I HA -0.114 4.055 4.170 -0.001 0.000 0.243 20 I C 2.726 178.798 176.117 -0.074 0.000 1.085 20 I CA 2.268 63.511 61.300 -0.094 0.000 1.347 20 I CB -0.741 37.229 38.000 -0.050 0.000 1.044 20 I HN 0.483 nan 8.210 nan 0.000 0.408 21 G N 0.909 109.669 108.800 -0.067 0.000 2.446 21 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.217 21 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.217 21 G C 1.736 176.605 174.900 -0.051 0.000 1.168 21 G CA 0.668 45.744 45.100 -0.040 0.000 0.771 21 G HN 0.323 nan 8.290 nan 0.000 0.551 22 K N -0.110 120.239 120.400 -0.085 0.000 2.063 22 K HA -0.001 4.319 4.320 -0.001 0.000 0.208 22 K C 2.462 179.020 176.600 -0.071 0.000 1.048 22 K CA 1.066 57.321 56.287 -0.054 0.000 0.928 22 K CB -0.252 32.219 32.500 -0.049 0.000 0.713 22 K HN 0.352 nan 8.250 nan 0.000 0.442 23 I N 0.927 121.407 120.570 -0.151 0.000 2.252 23 I HA -0.271 3.899 4.170 -0.001 0.000 0.245 23 I C 2.249 178.178 176.117 -0.313 0.000 1.102 23 I CA 1.232 62.404 61.300 -0.214 0.000 1.385 23 I CB -0.271 37.633 38.000 -0.159 0.000 1.064 23 I HN 0.120 nan 8.210 nan 0.000 0.414 24 I N 0.122 120.639 120.570 -0.088 0.000 2.286 24 I HA -0.250 3.919 4.170 -0.001 0.000 0.248 24 I C 2.570 178.707 176.117 0.033 0.000 1.115 24 I CA 1.161 62.498 61.300 0.062 0.000 1.392 24 I CB -0.330 37.737 38.000 0.112 0.000 1.065 24 I HN 0.143 nan 8.210 nan 0.000 0.418 25 S N 0.405 116.095 115.700 -0.017 0.000 2.399 25 S HA -0.110 4.360 4.470 -0.001 0.000 0.231 25 S C 2.058 176.641 174.600 -0.029 0.000 1.022 25 S CA 0.886 59.086 58.200 -0.001 0.000 0.983 25 S CB -0.199 62.998 63.200 -0.005 0.000 0.803 25 S HN 0.331 nan 8.310 nan 0.000 0.480 26 R N 0.576 120.993 120.500 -0.139 0.000 2.083 26 R HA -0.064 4.276 4.340 -0.001 0.000 0.237 26 R C 1.883 178.136 176.300 -0.079 0.000 1.137 26 R CA 1.327 57.319 56.100 -0.179 0.000 0.951 26 R CB -0.976 29.100 30.300 -0.374 0.000 0.851 26 R HN 0.427 nan 8.270 nan 0.000 0.434 27 F N 1.299 121.290 119.950 0.069 0.000 2.084 27 F HA -0.075 4.452 4.527 -0.001 0.000 0.296 27 F C 2.431 178.277 175.800 0.077 0.000 1.111 27 F CA 0.867 58.908 58.000 0.069 0.000 1.224 27 F CB -1.005 38.038 39.000 0.072 0.000 0.991 27 F HN 0.078 nan 8.300 nan 0.000 0.471 28 E N 0.142 120.501 120.200 0.265 0.000 2.097 28 E HA -0.240 4.109 4.350 -0.001 0.000 0.196 28 E C 1.959 178.615 176.600 0.093 0.000 1.000 28 E CA 1.712 58.227 56.400 0.192 0.000 0.804 28 E CB -0.327 29.459 29.700 0.144 0.000 0.740 28 E HN 0.537 nan 8.360 nan 0.000 0.454 29 E N 0.155 120.392 120.200 0.061 0.000 2.274 29 E HA -0.073 4.277 4.350 -0.001 0.000 0.194 29 E C 1.335 177.963 176.600 0.046 0.000 0.996 29 E CA 0.459 56.873 56.400 0.024 0.000 0.840 29 E CB 0.260 29.965 29.700 0.008 0.000 0.772 29 E HN -0.032 nan 8.360 nan 0.000 0.491 30 K N -0.396 120.058 120.400 0.090 0.000 2.387 30 K HA 0.114 4.433 4.320 -0.001 0.000 0.198 30 K C 0.861 177.526 176.600 0.108 0.000 1.022 30 K CA 0.539 56.884 56.287 0.096 0.000 1.128 30 K CB 1.117 33.690 32.500 0.122 0.000 0.853 30 K HN 0.245 nan 8.250 nan 0.000 0.523 31 G N 1.333 110.208 108.800 0.125 0.000 2.157 31 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.248 31 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.248 31 G C -0.012 174.979 174.900 0.151 0.000 0.979 31 G CA -0.221 44.968 45.100 0.147 0.000 0.650 31 G HN 0.251 nan 8.290 nan 0.000 0.529 32 L N 1.234 122.555 121.223 0.163 0.000 2.270 32 L HA 0.359 4.698 4.340 -0.001 0.000 0.286 32 L C 0.818 177.763 176.870 0.125 0.000 1.059 32 L CA -0.529 54.367 54.840 0.094 0.000 0.839 32 L CB 1.212 43.301 42.059 0.049 0.000 1.221 32 L HN 0.167 nan 8.230 nan 0.000 0.431 33 K N 5.907 126.333 120.400 0.043 0.000 2.312 33 K HA 0.295 4.615 4.320 -0.001 0.000 0.287 33 K C -2.398 174.178 176.600 -0.040 0.000 1.062 33 K CA -1.553 54.733 56.287 -0.001 0.000 0.934 33 K CB 1.009 33.293 32.500 -0.360 0.000 1.027 33 K HN 0.147 nan 8.250 nan 0.000 0.478 34 P HA -0.029 nan 4.420 nan 0.000 0.274 34 P C 0.179 177.533 177.300 0.090 0.000 1.291 34 P CA -0.234 62.910 63.100 0.073 0.000 0.815 34 P CB 0.762 32.558 31.700 0.160 0.000 0.897 35 V N 1.203 121.093 119.914 -0.039 0.000 3.621 35 V HA 0.661 4.780 4.120 -0.001 0.000 0.285 35 V C 0.505 176.565 176.094 -0.057 0.000 1.346 35 V CA 0.057 62.346 62.300 -0.017 0.000 1.104 35 V CB -0.587 31.149 31.823 -0.145 0.000 0.913 35 V HN 0.417 nan 8.190 nan 0.000 0.432 36 A N 0.485 123.214 122.820 -0.152 0.000 2.513 36 A HA 0.863 5.182 4.320 -0.001 0.000 0.296 36 A C -1.215 176.274 177.584 -0.158 0.000 1.052 36 A CA -0.418 51.453 52.037 -0.276 0.000 0.714 36 A CB 1.502 19.998 19.000 -0.840 0.000 1.279 36 A HN 0.316 nan 8.150 nan 0.000 0.397 37 I N 0.930 121.541 120.570 0.069 0.000 2.692 37 I HA 0.665 4.834 4.170 -0.001 0.000 0.293 37 I C -0.425 175.832 176.117 0.234 0.000 1.200 37 I CA -0.523 60.875 61.300 0.163 0.000 1.036 37 I CB 2.604 40.667 38.000 0.106 0.000 1.258 37 I HN 0.769 nan 8.210 nan 0.000 0.421 38 R N 5.469 126.093 120.500 0.206 0.000 2.603 38 R HA 0.431 4.771 4.340 -0.001 0.000 0.280 38 R C -2.097 174.197 176.300 -0.011 0.000 1.185 38 R CA -0.631 55.524 56.100 0.092 0.000 1.039 38 R CB 2.004 32.343 30.300 0.066 0.000 1.247 38 R HN 0.701 nan 8.270 nan 0.000 0.413 39 L N 3.796 125.008 121.223 -0.018 0.000 2.367 39 L HA 0.386 4.726 4.340 -0.001 0.000 0.275 39 L C -0.775 176.051 176.870 -0.074 0.000 1.129 39 L CA 0.340 55.149 54.840 -0.052 0.000 0.839 39 L CB 0.915 42.955 42.059 -0.032 0.000 1.133 39 L HN 0.766 nan 8.230 nan 0.000 0.453 40 Q N 3.106 122.839 119.800 -0.112 0.000 2.391 40 Q HA 0.239 4.579 4.340 -0.001 0.000 0.279 40 Q C -1.753 174.206 176.000 -0.068 0.000 1.028 40 Q CA -0.904 54.843 55.803 -0.094 0.000 0.836 40 Q CB 1.392 30.032 28.738 -0.163 0.000 1.414 40 Q HN 0.689 nan 8.270 nan 0.000 0.397 41 H N 4.402 123.414 119.070 -0.097 0.000 2.597 41 H HA 0.373 4.928 4.556 -0.001 0.000 0.303 41 H C -0.881 174.406 175.328 -0.068 0.000 1.057 41 H CA -0.206 55.792 56.048 -0.083 0.000 1.261 41 H CB 0.234 29.960 29.762 -0.060 0.000 1.397 41 H HN 0.597 nan 8.280 nan 0.000 0.461 42 L N 3.726 125.052 121.223 0.172 0.000 2.439 42 L HA 0.106 4.446 4.340 -0.001 0.000 0.269 42 L C 1.106 178.092 176.870 0.193 0.000 1.179 42 L CA -0.262 54.663 54.840 0.142 0.000 0.828 42 L CB 0.643 42.748 42.059 0.077 0.000 1.106 42 L HN 0.603 nan 8.230 nan 0.000 0.467 43 S N 0.880 116.650 115.700 0.118 0.000 2.693 43 S HA 0.160 4.630 4.470 -0.001 0.000 0.276 43 S C 0.563 175.222 174.600 0.098 0.000 1.192 43 S CA -0.665 57.580 58.200 0.075 0.000 0.994 43 S CB 1.727 64.951 63.200 0.040 0.000 1.012 43 S HN 0.712 nan 8.310 nan 0.000 0.550 44 Q N 0.783 120.629 119.800 0.076 0.000 2.096 44 Q HA -0.120 4.220 4.340 -0.001 0.000 0.204 44 Q C 2.232 178.298 176.000 0.110 0.000 0.982 44 Q CA 1.810 57.663 55.803 0.083 0.000 0.850 44 Q CB -0.830 27.944 28.738 0.061 0.000 0.901 44 Q HN 0.947 nan 8.270 nan 0.000 0.422 45 A N 0.353 123.233 122.820 0.100 0.000 1.940 45 A HA -0.276 4.044 4.320 -0.001 0.000 0.219 45 A C 1.937 179.622 177.584 0.168 0.000 1.176 45 A CA 1.802 53.909 52.037 0.116 0.000 0.631 45 A CB -0.572 18.475 19.000 0.078 0.000 0.814 45 A HN 0.558 nan 8.150 nan 0.000 0.446 46 Q N -0.846 119.058 119.800 0.174 0.000 2.046 46 Q HA -0.028 4.312 4.340 -0.001 0.000 0.200 46 Q C 2.468 178.672 176.000 0.340 0.000 0.975 46 Q CA 1.271 57.234 55.803 0.267 0.000 0.836 46 Q CB -0.358 28.517 28.738 0.229 0.000 0.896 46 Q HN 0.676 nan 8.270 nan 0.000 0.428 47 A N 1.338 124.320 122.820 0.270 0.000 1.902 47 A HA -0.228 4.092 4.320 -0.001 0.000 0.217 47 A C 1.839 179.632 177.584 0.348 0.000 1.181 47 A CA 1.480 53.703 52.037 0.309 0.000 0.623 47 A CB -0.376 18.759 19.000 0.227 0.000 0.818 47 A HN 0.321 nan 8.150 nan 0.000 0.443 48 E N -0.698 119.667 120.200 0.274 0.000 2.051 48 E HA -0.112 4.238 4.350 -0.001 0.000 0.192 48 E C 2.178 178.982 176.600 0.339 0.000 0.991 48 E CA 0.819 57.441 56.400 0.370 0.000 0.799 48 E CB -0.420 29.479 29.700 0.333 0.000 0.748 48 E HN 0.592 nan 8.360 nan 0.000 0.449 49 G N 0.777 109.722 108.800 0.242 0.000 2.422 49 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.218 49 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.218 49 G C 1.348 176.179 174.900 -0.115 0.000 1.146 49 G CA 0.431 45.618 45.100 0.145 0.000 0.769 49 G HN 0.186 nan 8.290 nan 0.000 0.547 50 F N 0.396 120.122 119.950 -0.373 0.000 2.146 50 F HA 0.105 4.631 4.527 -0.000 0.000 0.298 50 F C 1.499 177.016 175.800 -0.473 0.000 1.096 50 F CA 0.488 58.029 58.000 -0.764 0.000 1.275 50 F CB 0.002 38.623 39.000 -0.632 0.000 1.008 50 F HN 0.146 nan 8.300 nan 0.000 0.480 51 Y N 0.305 120.590 120.300 -0.025 0.000 2.645 51 Y HA 0.409 4.958 4.550 -0.001 0.000 0.307 51 Y C 1.871 177.815 175.900 0.075 0.000 1.151 51 Y CA -0.121 57.993 58.100 0.023 0.000 1.291 51 Y CB -1.001 37.662 38.460 0.339 0.000 1.135 51 Y HN 0.156 nan 8.280 nan 0.000 0.523 52 A N -0.064 122.770 122.820 0.023 0.000 1.986 52 A HA -0.237 4.083 4.320 -0.001 0.000 0.220 52 A C 2.325 179.819 177.584 -0.151 0.000 1.171 52 A CA 2.304 54.305 52.037 -0.059 0.000 0.640 52 A CB -1.125 17.814 19.000 -0.100 0.000 0.811 52 A HN 0.407 nan 8.150 nan 0.000 0.451 53 V N -3.741 116.045 119.914 -0.213 0.000 2.720 53 V HA -0.175 3.944 4.120 -0.001 0.000 0.256 53 V C 1.691 177.668 176.094 -0.195 0.000 1.082 53 V CA 2.112 64.262 62.300 -0.251 0.000 1.101 53 V CB -1.253 30.360 31.823 -0.349 0.000 0.693 53 V HN 0.668 nan 8.190 nan 0.000 0.479 54 H N 1.199 120.281 119.070 0.019 0.000 2.520 54 H HA 0.233 4.789 4.556 -0.001 0.000 0.284 54 H C 1.988 177.112 175.328 -0.341 0.000 1.037 54 H CA 0.568 56.597 56.048 -0.032 0.000 1.168 54 H CB 0.048 29.936 29.762 0.210 0.000 1.497 54 H HN 0.695 nan 8.280 nan 0.000 0.547 55 K N 0.404 120.484 120.400 -0.534 0.000 2.218 55 K HA -0.044 4.275 4.320 -0.001 0.000 0.205 55 K C 1.587 177.817 176.600 -0.617 0.000 1.046 55 K CA 1.490 57.119 56.287 -1.097 0.000 0.933 55 K CB 0.048 32.111 32.500 -0.729 0.000 0.728 55 K HN 0.096 nan 8.250 nan 0.000 0.454 56 A N 1.245 123.865 122.820 -0.334 0.000 2.308 56 A HA 0.136 4.455 4.320 -0.001 0.000 0.217 56 A C 0.205 177.672 177.584 -0.194 0.000 1.216 56 A CA -0.493 51.417 52.037 -0.211 0.000 0.864 56 A CB 0.098 19.015 19.000 -0.138 0.000 0.902 56 A HN 0.055 nan 8.150 nan 0.000 0.499 57 R N 0.532 120.860 120.500 -0.287 0.000 2.490 57 R HA 0.236 4.576 4.340 -0.001 0.000 0.278 57 R C -1.873 174.188 176.300 -0.398 0.000 1.069 57 R CA -2.363 53.471 56.100 -0.443 0.000 1.080 57 R CB -0.046 29.640 30.300 -1.024 0.000 1.030 57 R HN 0.122 nan 8.270 nan 0.000 0.491 58 P HA -0.104 nan 4.420 nan 0.000 0.223 58 P C 0.761 178.047 177.300 -0.024 0.000 1.151 58 P CA 1.165 64.218 63.100 -0.079 0.000 0.787 58 P CB 0.017 31.726 31.700 0.014 0.000 0.788 59 F N -3.601 116.378 119.950 0.047 0.000 2.776 59 F HA 0.255 4.782 4.527 -0.001 0.000 0.300 59 F C 1.905 177.735 175.800 0.050 0.000 1.116 59 F CA -0.929 57.081 58.000 0.017 0.000 1.375 59 F CB -1.538 37.437 39.000 -0.042 0.000 1.109 59 F HN -0.279 nan 8.300 nan 0.000 0.585 60 F N 2.647 122.400 119.950 -0.327 0.000 2.043 60 F HA -0.211 4.315 4.527 -0.000 0.000 0.297 60 F C 2.220 178.027 175.800 0.012 0.000 1.118 60 F CA 2.105 60.021 58.000 -0.140 0.000 1.202 60 F CB -0.519 38.382 39.000 -0.165 0.000 0.965 60 F HN -0.106 nan 8.300 nan 0.000 0.482 61 K N 0.275 120.671 120.400 -0.007 0.000 2.074 61 K HA -0.210 4.110 4.320 -0.001 0.000 0.209 61 K C 1.849 178.400 176.600 -0.082 0.000 1.048 61 K CA 1.992 58.232 56.287 -0.079 0.000 0.926 61 K CB -0.437 32.095 32.500 0.053 0.000 0.713 61 K HN 0.446 nan 8.250 nan 0.000 0.444 62 D N 0.566 120.963 120.400 -0.004 0.000 2.123 62 D HA -0.128 4.512 4.640 -0.001 0.000 0.200 62 D C 1.952 178.276 176.300 0.039 0.000 0.976 62 D CA 0.798 54.815 54.000 0.029 0.000 0.831 62 D CB -0.120 40.711 40.800 0.052 0.000 0.974 62 D HN 0.028 nan 8.370 nan 0.000 0.469 63 L N 1.498 122.734 121.223 0.021 0.000 2.042 63 L HA -0.161 4.178 4.340 -0.001 0.000 0.210 63 L C 2.304 179.160 176.870 -0.024 0.000 1.076 63 L CA 1.398 56.245 54.840 0.011 0.000 0.749 63 L CB -0.592 41.432 42.059 -0.057 0.000 0.893 63 L HN -0.163 nan 8.230 nan 0.000 0.432 64 V N -0.465 119.342 119.914 -0.178 0.000 2.343 64 V HA -0.282 3.838 4.120 -0.001 0.000 0.247 64 V C 2.697 178.780 176.094 -0.018 0.000 1.051 64 V CA 1.717 63.934 62.300 -0.139 0.000 1.036 64 V CB -0.676 30.938 31.823 -0.348 0.000 0.654 64 V HN 0.520 nan 8.190 nan 0.000 0.451 65 Q N -1.038 118.762 119.800 0.000 0.000 2.124 65 Q HA -0.180 4.159 4.340 -0.001 0.000 0.202 65 Q C 2.090 178.152 176.000 0.103 0.000 0.977 65 Q CA 1.747 57.581 55.803 0.051 0.000 0.850 65 Q CB -0.586 28.185 28.738 0.055 0.000 0.901 65 Q HN 0.672 nan 8.270 nan 0.000 0.429 66 F N 0.953 120.894 119.950 -0.014 0.000 2.113 66 F HA -0.142 4.384 4.527 -0.000 0.000 0.297 66 F C 1.879 177.682 175.800 0.004 0.000 1.103 66 F CA 1.096 59.092 58.000 -0.006 0.000 1.248 66 F CB -0.210 38.784 39.000 -0.011 0.000 0.999 66 F HN -0.018 nan 8.300 nan 0.000 0.475 67 M N 0.694 120.195 119.600 -0.165 0.000 2.446 67 M HA -0.072 4.407 4.480 -0.001 0.000 0.263 67 M C 1.955 178.151 176.300 -0.174 0.000 1.066 67 M CA 1.275 56.446 55.300 -0.215 0.000 1.087 67 M CB -1.435 31.207 32.600 0.071 0.000 1.406 67 M HN 0.495 nan 8.290 nan 0.000 0.459 68 I N -2.881 117.639 120.570 -0.083 0.000 4.025 68 I HA 0.136 4.305 4.170 -0.001 0.000 0.336 68 I C 1.784 177.917 176.117 0.027 0.000 1.390 68 I CA 0.228 61.536 61.300 0.014 0.000 1.099 68 I CB -0.235 37.831 38.000 0.110 0.000 1.049 68 I HN 0.050 nan 8.210 nan 0.000 0.394 69 S N 0.863 116.507 115.700 -0.093 0.000 2.402 69 S HA 0.249 4.719 4.470 -0.001 0.000 0.229 69 S C 1.061 175.594 174.600 -0.112 0.000 1.021 69 S CA 0.605 58.780 58.200 -0.042 0.000 0.974 69 S CB -0.473 62.723 63.200 -0.006 0.000 0.800 69 S HN 0.651 nan 8.310 nan 0.000 0.484 70 G N 0.692 109.282 108.800 -0.350 0.000 2.663 70 G HA2 0.603 4.563 3.960 -0.001 0.000 0.299 70 G HA3 0.603 4.563 3.960 -0.001 0.000 0.299 70 G C -3.445 171.015 174.900 -0.734 0.000 1.372 70 G CA -1.399 43.430 45.100 -0.451 0.000 0.781 70 G HN 0.119 nan 8.290 nan 0.000 0.491 71 P HA 0.472 nan 4.420 nan 0.000 0.276 71 P C -0.166 176.964 177.300 -0.282 0.000 1.252 71 P CA -0.229 62.632 63.100 -0.399 0.000 0.802 71 P CB 1.695 33.284 31.700 -0.185 0.000 1.035 72 V N -2.157 117.616 119.914 -0.235 0.000 3.141 72 V HA 0.648 4.768 4.120 -0.001 0.000 0.312 72 V C -0.693 175.310 176.094 -0.152 0.000 1.157 72 V CA -1.066 61.117 62.300 -0.194 0.000 1.041 72 V CB 1.887 33.571 31.823 -0.231 0.000 1.071 72 V HN 0.218 nan 8.190 nan 0.000 0.441 73 V N 2.650 122.501 119.914 -0.106 0.000 2.378 73 V HA 0.478 4.598 4.120 -0.001 0.000 0.288 73 V C -0.179 175.881 176.094 -0.056 0.000 1.016 73 V CA -0.334 61.929 62.300 -0.061 0.000 0.840 73 V CB 1.088 32.907 31.823 -0.007 0.000 0.994 73 V HN 0.752 nan 8.190 nan 0.000 0.431 74 L N 6.180 127.355 121.223 -0.081 0.000 2.312 74 L HA 0.671 5.011 4.340 -0.001 0.000 0.281 74 L C -0.077 176.941 176.870 0.246 0.000 1.070 74 L CA 0.067 54.887 54.840 -0.033 0.000 0.805 74 L CB 1.090 42.967 42.059 -0.304 0.000 1.174 74 L HN 0.511 nan 8.230 nan 0.000 0.434 75 M N 2.659 122.396 119.600 0.229 0.000 2.520 75 M HA 0.485 4.964 4.480 -0.001 0.000 0.283 75 M C -1.432 174.847 176.300 -0.035 0.000 1.237 75 M CA -0.707 54.647 55.300 0.091 0.000 0.885 75 M CB 3.012 35.647 32.600 0.059 0.000 1.727 75 M HN 0.141 nan 8.290 nan 0.000 0.468 76 V N 3.438 123.207 119.914 -0.241 0.000 2.409 76 V HA 0.525 4.645 4.120 -0.001 0.000 0.291 76 V C -0.625 175.356 176.094 -0.188 0.000 1.020 76 V CA -0.597 61.559 62.300 -0.240 0.000 0.848 76 V CB 1.767 33.347 31.823 -0.405 0.000 0.990 76 V HN 0.650 nan 8.190 nan 0.000 0.430 77 L N 4.376 125.496 121.223 -0.172 0.000 2.309 77 L HA 0.650 4.989 4.340 -0.001 0.000 0.282 77 L C 0.022 176.802 176.870 -0.149 0.000 1.036 77 L CA -0.274 54.457 54.840 -0.182 0.000 0.806 77 L CB 1.705 43.587 42.059 -0.295 0.000 1.220 77 L HN 0.642 nan 8.230 nan 0.000 0.429 78 E N 1.738 121.852 120.200 -0.143 0.000 2.210 78 E HA 0.722 5.071 4.350 -0.001 0.000 0.266 78 E C -0.731 175.802 176.600 -0.113 0.000 0.883 78 E CA -0.466 55.852 56.400 -0.137 0.000 0.761 78 E CB 2.165 31.756 29.700 -0.181 0.000 1.156 78 E HN 0.761 nan 8.360 nan 0.000 0.412 79 G N 2.638 111.389 108.800 -0.081 0.000 2.322 79 G HA2 0.091 4.051 3.960 -0.001 0.000 0.295 79 G HA3 0.091 4.051 3.960 -0.001 0.000 0.295 79 G C -1.396 173.486 174.900 -0.030 0.000 1.369 79 G CA -0.951 44.121 45.100 -0.047 0.000 0.821 79 G HN 0.475 nan 8.290 nan 0.000 0.536 80 E N 0.376 120.569 120.200 -0.010 0.000 2.415 80 E HA 0.270 4.619 4.350 -0.001 0.000 0.260 80 E C 0.887 177.485 176.600 -0.003 0.000 1.016 80 E CA 0.561 56.958 56.400 -0.005 0.000 0.924 80 E CB 0.226 29.930 29.700 0.006 0.000 0.961 80 E HN 0.670 nan 8.360 nan 0.000 0.459 81 N N 2.991 121.687 118.700 -0.007 0.000 2.721 81 N HA -0.305 4.435 4.740 -0.001 0.000 0.249 81 N C 0.589 176.095 175.510 -0.008 0.000 1.072 81 N CA 0.986 54.033 53.050 -0.005 0.000 0.710 81 N CB -1.146 37.343 38.487 0.003 0.000 0.993 81 N HN 0.563 nan 8.380 nan 0.000 0.547 82 A N -0.769 122.039 122.820 -0.020 0.000 1.915 82 A HA -0.248 4.072 4.320 -0.001 0.000 0.220 82 A C 2.252 179.814 177.584 -0.037 0.000 1.198 82 A CA 2.319 54.334 52.037 -0.036 0.000 0.647 82 A CB -0.779 18.186 19.000 -0.058 0.000 0.825 82 A HN 0.326 nan 8.150 nan 0.000 0.456 83 V N -0.306 119.592 119.914 -0.026 0.000 2.255 83 V HA -0.293 3.827 4.120 -0.001 0.000 0.247 83 V C 2.572 178.660 176.094 -0.011 0.000 1.051 83 V CA 2.172 64.460 62.300 -0.020 0.000 1.018 83 V CB -0.787 31.030 31.823 -0.010 0.000 0.641 83 V HN 0.582 nan 8.190 nan 0.000 0.445 84 L N -0.358 120.864 121.223 -0.002 0.000 2.027 84 L HA -0.118 4.222 4.340 -0.001 0.000 0.206 84 L C 2.742 179.623 176.870 0.018 0.000 1.074 84 L CA 1.438 56.282 54.840 0.008 0.000 0.745 84 L CB -0.739 41.326 42.059 0.010 0.000 0.898 84 L HN 0.369 nan 8.230 nan 0.000 0.433 85 A N 0.203 123.034 122.820 0.018 0.000 1.892 85 A HA -0.327 3.993 4.320 -0.001 0.000 0.218 85 A C 2.074 179.695 177.584 0.062 0.000 1.188 85 A CA 2.407 54.467 52.037 0.038 0.000 0.631 85 A CB -1.102 17.919 19.000 0.035 0.000 0.822 85 A HN 0.606 nan 8.150 nan 0.000 0.447 86 N N -0.741 117.974 118.700 0.025 0.000 2.043 86 N HA -0.233 4.507 4.740 -0.001 0.000 0.193 86 N C 2.028 177.592 175.510 0.090 0.000 1.037 86 N CA 1.535 54.600 53.050 0.025 0.000 0.851 86 N CB -0.150 38.278 38.487 -0.099 0.000 1.027 86 N HN 0.524 nan 8.380 nan 0.000 0.422 87 R N 0.308 120.835 120.500 0.044 0.000 2.096 87 R HA -0.090 4.250 4.340 -0.001 0.000 0.235 87 R C 1.783 178.120 176.300 0.062 0.000 1.127 87 R CA 1.267 57.395 56.100 0.047 0.000 0.968 87 R CB -0.230 30.082 30.300 0.021 0.000 0.861 87 R HN 0.333 nan 8.270 nan 0.000 0.440 88 D N 0.761 121.196 120.400 0.059 0.000 2.117 88 D HA -0.110 4.530 4.640 -0.001 0.000 0.197 88 D C 1.832 178.174 176.300 0.070 0.000 0.987 88 D CA 1.115 55.147 54.000 0.054 0.000 0.829 88 D CB 0.004 40.832 40.800 0.047 0.000 0.961 88 D HN 0.173 nan 8.370 nan 0.000 0.460 89 I N 0.107 120.744 120.570 0.112 0.000 2.315 89 I HA -0.248 3.922 4.170 -0.001 0.000 0.248 89 I C 2.525 178.718 176.117 0.126 0.000 1.117 89 I CA 0.592 61.971 61.300 0.132 0.000 1.404 89 I CB -0.160 37.981 38.000 0.235 0.000 1.071 89 I HN 0.001 nan 8.210 nan 0.000 0.419 90 M N 0.172 119.869 119.600 0.161 0.000 2.086 90 M HA 0.008 4.487 4.480 -0.001 0.000 0.261 90 M C 1.200 177.550 176.300 0.082 0.000 1.067 90 M CA 1.517 56.904 55.300 0.144 0.000 1.116 90 M CB -0.442 32.243 32.600 0.142 0.000 1.348 90 M HN 0.460 nan 8.290 nan 0.000 0.407 91 G N -0.545 108.290 108.800 0.059 0.000 2.661 91 G HA2 0.072 4.032 3.960 -0.001 0.000 0.685 91 G HA3 0.072 4.032 3.960 -0.001 0.000 0.685 91 G C -0.624 174.291 174.900 0.025 0.000 1.298 91 G CA -0.732 44.387 45.100 0.031 0.000 0.855 91 G HN 0.710 nan 8.290 nan 0.000 0.560 92 A N -0.338 122.488 122.820 0.010 0.000 2.507 92 A HA 0.573 4.893 4.320 -0.001 0.000 0.235 92 A C 1.862 179.445 177.584 -0.002 0.000 1.070 92 A CA 1.536 53.574 52.037 0.002 0.000 0.768 92 A CB -0.091 18.904 19.000 -0.008 0.000 1.011 92 A HN 1.825 nan 8.150 nan 0.000 0.502 93 T N 1.196 115.742 114.554 -0.013 0.000 2.665 93 T HA -0.143 4.206 4.350 -0.001 0.000 0.268 93 T C 1.101 175.773 174.700 -0.046 0.000 1.035 93 T CA 1.777 63.858 62.100 -0.031 0.000 1.151 93 T CB -0.348 68.482 68.868 -0.064 0.000 0.862 93 T HN 0.725 nan 8.240 nan 0.000 0.438 94 N N 1.996 120.667 118.700 -0.048 0.000 2.408 94 N HA 0.146 4.886 4.740 -0.001 0.000 0.257 94 N C -2.252 173.237 175.510 -0.035 0.000 1.064 94 N CA -2.351 50.668 53.050 -0.051 0.000 0.952 94 N CB 1.618 40.075 38.487 -0.050 0.000 1.093 94 N HN -0.073 nan 8.380 nan 0.000 0.490 95 P HA -0.128 nan 4.420 nan 0.000 0.217 95 P C 0.747 178.030 177.300 -0.028 0.000 1.148 95 P CA 1.344 64.429 63.100 -0.025 0.000 0.828 95 P CB 0.214 31.899 31.700 -0.024 0.000 0.783 96 A N -0.634 122.168 122.820 -0.030 0.000 1.908 96 A HA -0.243 4.077 4.320 -0.001 0.000 0.218 96 A C 2.083 179.652 177.584 -0.025 0.000 1.181 96 A CA 1.735 53.755 52.037 -0.028 0.000 0.627 96 A CB -1.217 17.766 19.000 -0.028 0.000 0.818 96 A HN 0.149 nan 8.150 nan 0.000 0.445 97 Q N -0.565 119.221 119.800 -0.024 0.000 2.360 97 Q HA 0.452 4.791 4.340 -0.001 0.000 0.202 97 Q C 0.575 176.564 176.000 -0.018 0.000 0.915 97 Q CA 0.488 56.279 55.803 -0.020 0.000 0.943 97 Q CB -0.048 28.679 28.738 -0.019 0.000 1.064 97 Q HN 0.609 nan 8.270 nan 0.000 0.511 98 A N 0.496 123.304 122.820 -0.021 0.000 2.477 98 A HA 0.556 4.876 4.320 -0.001 0.000 0.246 98 A C 0.314 177.884 177.584 -0.024 0.000 1.078 98 A CA 0.087 52.112 52.037 -0.019 0.000 0.770 98 A CB 0.072 19.060 19.000 -0.020 0.000 1.011 98 A HN 0.372 nan 8.150 nan 0.000 0.494 99 A N 2.039 124.848 122.820 -0.019 0.000 2.366 99 A HA 0.453 4.773 4.320 -0.001 0.000 0.250 99 A C 0.460 178.024 177.584 -0.034 0.000 1.099 99 A CA -0.150 51.874 52.037 -0.021 0.000 0.794 99 A CB -0.066 18.926 19.000 -0.013 0.000 1.056 99 A HN 0.873 nan 8.150 nan 0.000 0.499 100 E N -0.466 119.713 120.200 -0.034 0.000 2.384 100 E HA 0.409 4.759 4.350 -0.001 0.000 0.266 100 E C 1.209 177.778 176.600 -0.051 0.000 1.012 100 E CA 1.577 57.950 56.400 -0.046 0.000 0.901 100 E CB 0.340 30.017 29.700 -0.038 0.000 0.967 100 E HN 1.434 nan 8.360 nan 0.000 0.435 101 G N 2.705 111.460 108.800 -0.075 0.000 2.179 101 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.260 101 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.260 101 G C 0.503 175.354 174.900 -0.082 0.000 0.977 101 G CA 0.671 45.723 45.100 -0.080 0.000 0.641 101 G HN 0.808 nan 8.290 nan 0.000 0.533 102 T N -1.337 113.174 114.554 -0.072 0.000 2.882 102 T HA 0.672 5.021 4.350 -0.001 0.000 0.287 102 T C 1.769 176.421 174.700 -0.080 0.000 1.014 102 T CA -0.144 61.928 62.100 -0.046 0.000 1.049 102 T CB 1.498 70.356 68.868 -0.015 0.000 1.001 102 T HN 0.196 nan 8.240 nan 0.000 0.525 103 I N 0.597 121.157 120.570 -0.016 0.000 2.163 103 I HA -0.173 3.997 4.170 -0.001 0.000 0.243 103 I C 3.089 179.237 176.117 0.050 0.000 1.085 103 I CA 1.390 62.719 61.300 0.050 0.000 1.347 103 I CB -0.329 37.752 38.000 0.135 0.000 1.044 103 I HN 0.685 nan 8.210 nan 0.000 0.408 104 R N 0.412 120.940 120.500 0.047 0.000 2.092 104 R HA -0.149 4.190 4.340 -0.001 0.000 0.231 104 R C 2.406 178.695 176.300 -0.018 0.000 1.119 104 R CA 0.937 57.063 56.100 0.043 0.000 0.970 104 R CB -0.253 30.072 30.300 0.042 0.000 0.864 104 R HN 0.201 nan 8.270 nan 0.000 0.440 105 K N 0.958 121.320 120.400 -0.062 0.000 2.057 105 K HA -0.150 4.169 4.320 -0.001 0.000 0.206 105 K C 1.061 177.567 176.600 -0.156 0.000 1.050 105 K CA 1.591 57.826 56.287 -0.088 0.000 0.935 105 K CB 0.011 32.461 32.500 -0.084 0.000 0.715 105 K HN 0.086 nan 8.250 nan 0.000 0.439 106 D N -0.800 119.424 120.400 -0.295 0.000 2.194 106 D HA -0.068 4.571 4.640 -0.001 0.000 0.204 106 D C 1.375 177.311 176.300 -0.607 0.000 0.964 106 D CA 1.019 54.677 54.000 -0.570 0.000 0.846 106 D CB 0.068 40.287 40.800 -0.968 0.000 0.962 106 D HN 0.207 nan 8.370 nan 0.000 0.490 107 F N 0.254 120.199 119.950 -0.008 0.000 2.747 107 F HA 0.388 4.915 4.527 -0.000 0.000 0.305 107 F C 1.019 176.822 175.800 0.006 0.000 1.065 107 F CA -0.735 57.265 58.000 -0.001 0.000 1.230 107 F CB -0.495 38.506 39.000 0.001 0.000 1.027 107 F HN -0.252 nan 8.300 nan 0.000 0.607 108 A N 0.700 123.613 122.820 0.156 0.000 2.445 108 A HA 0.424 4.744 4.320 -0.001 0.000 0.242 108 A C 1.278 178.887 177.584 0.042 0.000 1.075 108 A CA 0.644 52.736 52.037 0.092 0.000 0.777 108 A CB 0.002 19.039 19.000 0.062 0.000 1.013 108 A HN 0.376 nan 8.150 nan 0.000 0.493 109 T N -1.053 113.511 114.554 0.017 0.000 3.042 109 T HA 0.309 4.659 4.350 -0.001 0.000 0.245 109 T C 0.763 175.439 174.700 -0.039 0.000 1.029 109 T CA 0.781 62.875 62.100 -0.009 0.000 1.120 109 T CB -0.387 68.474 68.868 -0.011 0.000 0.917 109 T HN 1.399 nan 8.240 nan 0.000 0.467 110 S N -0.570 115.090 115.700 -0.066 0.000 2.688 110 S HA 0.568 5.037 4.470 -0.001 0.000 0.275 110 S C 0.634 175.171 174.600 -0.104 0.000 1.175 110 S CA -0.804 57.344 58.200 -0.086 0.000 0.818 110 S CB 1.135 64.270 63.200 -0.108 0.000 1.157 110 S HN 0.122 nan 8.310 nan 0.000 0.482 111 I N 0.841 121.343 120.570 -0.112 0.000 2.315 111 I HA -0.131 4.039 4.170 -0.001 0.000 0.248 111 I C 0.824 176.836 176.117 -0.175 0.000 1.117 111 I CA 1.916 63.138 61.300 -0.130 0.000 1.404 111 I CB -0.271 37.646 38.000 -0.139 0.000 1.071 111 I HN 0.875 nan 8.210 nan 0.000 0.419 112 D N 0.302 120.577 120.400 -0.209 0.000 2.538 112 D HA 0.045 4.685 4.640 -0.001 0.000 0.234 112 D C 0.406 176.398 176.300 -0.513 0.000 1.191 112 D CA -0.063 53.771 54.000 -0.275 0.000 0.828 112 D CB -0.010 40.659 40.800 -0.219 0.000 0.981 112 D HN 0.170 nan 8.370 nan 0.000 0.490 113 K N 0.778 120.926 120.400 -0.421 0.000 3.310 113 K HA 0.024 4.344 4.320 -0.001 0.000 0.179 113 K C -0.779 175.747 176.600 -0.123 0.000 1.298 113 K CA -0.286 55.669 56.287 -0.554 0.000 0.711 113 K CB -0.402 31.763 32.500 -0.559 0.000 1.083 113 K HN 0.081 nan 8.250 nan 0.000 0.493 114 N N 0.132 118.829 118.700 -0.005 0.000 2.327 114 N HA 0.031 4.771 4.740 -0.001 0.000 0.231 114 N C 0.110 175.708 175.510 0.146 0.000 1.130 114 N CA 0.519 53.606 53.050 0.062 0.000 0.845 114 N CB 0.330 38.837 38.487 0.034 0.000 1.073 114 N HN 0.333 nan 8.380 nan 0.000 0.496 115 T N -2.557 112.117 114.554 0.200 0.000 11.377 115 T HA -0.250 4.100 4.350 -0.001 0.000 0.415 115 T C 0.291 175.113 174.700 0.204 0.000 1.474 115 T CA 1.935 64.157 62.100 0.203 0.000 2.441 115 T CB -1.849 67.129 68.868 0.183 0.000 2.870 115 T HN 0.569 nan 8.240 nan 0.000 0.977 116 V N -0.776 119.270 119.914 0.220 0.000 3.078 116 V HA 0.897 5.016 4.120 -0.001 0.000 0.311 116 V C -0.716 175.552 176.094 0.290 0.000 1.138 116 V CA -1.150 61.298 62.300 0.247 0.000 1.007 116 V CB 2.320 34.294 31.823 0.251 0.000 1.045 116 V HN 0.593 nan 8.190 nan 0.000 0.432 117 H N 0.315 119.521 119.070 0.227 0.000 2.747 117 H HA 0.883 5.439 4.556 -0.001 0.000 0.371 117 H C -0.279 175.178 175.328 0.215 0.000 1.161 117 H CA 0.307 56.512 56.048 0.261 0.000 1.167 117 H CB 2.262 32.230 29.762 0.343 0.000 1.732 117 H HN 1.306 nan 8.280 nan 0.000 0.544 118 G N 1.637 110.021 108.800 -0.693 0.000 2.731 118 G HA2 0.392 4.352 3.960 -0.001 0.000 0.298 118 G HA3 0.392 4.352 3.960 -0.001 0.000 0.298 118 G C -1.192 173.432 174.900 -0.461 0.000 1.424 118 G CA -0.832 44.047 45.100 -0.368 0.000 1.029 118 G HN 0.682 nan 8.290 nan 0.000 0.518 119 S N 0.226 115.857 115.700 -0.115 0.000 2.560 119 S HA 0.121 4.590 4.470 -0.001 0.000 0.284 119 S C 1.011 175.599 174.600 -0.020 0.000 1.327 119 S CA 0.477 58.691 58.200 0.023 0.000 1.055 119 S CB 1.147 64.398 63.200 0.086 0.000 0.868 119 S HN 0.796 nan 8.310 nan 0.000 0.506 120 D N 0.091 120.495 120.400 0.008 0.000 2.349 120 D HA 0.099 4.739 4.640 -0.001 0.000 0.215 120 D C 0.563 176.869 176.300 0.011 0.000 1.016 120 D CA 0.087 54.094 54.000 0.012 0.000 0.870 120 D CB 0.108 40.932 40.800 0.039 0.000 0.917 120 D HN 0.414 nan 8.370 nan 0.000 0.524 121 S N -1.817 113.888 115.700 0.010 0.000 2.615 121 S HA 0.269 4.738 4.470 -0.001 0.000 0.269 121 S C 0.268 174.872 174.600 0.006 0.000 1.161 121 S CA -0.985 57.219 58.200 0.006 0.000 0.817 121 S CB 0.668 63.871 63.200 0.004 0.000 1.131 121 S HN 0.005 nan 8.310 nan 0.000 0.467 122 L N 1.151 122.376 121.223 0.003 0.000 2.017 122 L HA -0.072 4.268 4.340 -0.001 0.000 0.208 122 L C 2.679 179.551 176.870 0.005 0.000 1.073 122 L CA 1.781 56.622 54.840 0.003 0.000 0.745 122 L CB -0.543 41.515 42.059 -0.001 0.000 0.894 122 L HN 0.877 nan 8.230 nan 0.000 0.432 123 E N -0.146 120.054 120.200 0.001 0.000 2.058 123 E HA -0.263 4.086 4.350 -0.001 0.000 0.194 123 E C 1.747 178.346 176.600 -0.003 0.000 0.997 123 E CA 1.812 58.211 56.400 -0.002 0.000 0.801 123 E CB -0.230 29.465 29.700 -0.008 0.000 0.746 123 E HN 0.595 nan 8.360 nan 0.000 0.450 124 N N 0.296 118.993 118.700 -0.005 0.000 2.331 124 N HA -0.054 4.686 4.740 -0.001 0.000 0.180 124 N C 1.666 177.189 175.510 0.021 0.000 1.019 124 N CA 0.739 53.782 53.050 -0.013 0.000 0.881 124 N CB 0.031 38.501 38.487 -0.027 0.000 0.972 124 N HN 0.114 nan 8.380 nan 0.000 0.435 125 A N 1.556 124.398 122.820 0.036 0.000 1.902 125 A HA -0.159 4.161 4.320 -0.001 0.000 0.217 125 A C 1.970 179.598 177.584 0.074 0.000 1.181 125 A CA 1.275 53.352 52.037 0.066 0.000 0.623 125 A CB -0.270 18.754 19.000 0.039 0.000 0.818 125 A HN 0.157 nan 8.150 nan 0.000 0.443 126 K N -0.451 119.976 120.400 0.046 0.000 2.063 126 K HA -0.117 4.203 4.320 -0.001 0.000 0.208 126 K C 1.861 178.500 176.600 0.065 0.000 1.048 126 K CA 1.650 57.965 56.287 0.047 0.000 0.928 126 K CB -0.427 32.088 32.500 0.025 0.000 0.713 126 K HN 0.562 nan 8.250 nan 0.000 0.442 127 I N 1.216 121.815 120.570 0.048 0.000 2.142 127 I HA -0.262 3.907 4.170 -0.001 0.000 0.240 127 I C 2.239 178.415 176.117 0.099 0.000 1.078 127 I CA 1.410 62.737 61.300 0.045 0.000 1.343 127 I CB -0.315 37.675 38.000 -0.017 0.000 1.046 127 I HN 0.211 nan 8.210 nan 0.000 0.405 128 E N 0.919 121.192 120.200 0.123 0.000 2.077 128 E HA -0.210 4.139 4.350 -0.001 0.000 0.193 128 E C 2.298 179.130 176.600 0.387 0.000 0.989 128 E CA 1.340 57.914 56.400 0.291 0.000 0.800 128 E CB -0.110 29.812 29.700 0.371 0.000 0.746 128 E HN 0.509 nan 8.360 nan 0.000 0.452 129 I N 1.112 121.866 120.570 0.306 0.000 2.202 129 I HA -0.237 3.933 4.170 -0.001 0.000 0.242 129 I C 2.533 178.848 176.117 0.330 0.000 1.091 129 I CA 0.969 62.480 61.300 0.352 0.000 1.368 129 I CB -0.309 37.809 38.000 0.197 0.000 1.058 129 I HN 0.056 nan 8.210 nan 0.000 0.410 130 A N -0.350 122.593 122.820 0.205 0.000 2.067 130 A HA -0.249 4.071 4.320 -0.001 0.000 0.219 130 A C 2.214 179.863 177.584 0.107 0.000 1.158 130 A CA 1.155 53.277 52.037 0.141 0.000 0.661 130 A CB -0.850 18.204 19.000 0.090 0.000 0.801 130 A HN 0.531 nan 8.150 nan 0.000 0.452 131 Y N -1.393 118.884 120.300 -0.038 0.000 2.263 131 Y HA -0.075 4.475 4.550 -0.000 0.000 0.292 131 Y C 1.352 177.024 175.900 -0.379 0.000 1.130 131 Y CA 1.782 59.734 58.100 -0.246 0.000 1.179 131 Y CB -0.009 38.238 38.460 -0.356 0.000 0.998 131 Y HN 0.288 nan 8.280 nan 0.000 0.532 132 F N -2.211 117.751 119.950 0.020 0.000 2.706 132 F HA 0.297 4.824 4.527 -0.001 0.000 0.308 132 F C -0.703 174.739 175.800 -0.597 0.000 1.095 132 F CA -0.341 57.453 58.000 -0.342 0.000 1.244 132 F CB 0.197 38.919 39.000 -0.464 0.000 1.063 132 F HN -0.266 nan 8.300 nan 0.000 0.582 133 F N -0.334 119.701 119.950 0.141 0.000 2.578 133 F HA 0.525 5.052 4.527 -0.001 0.000 0.311 133 F C 0.144 175.956 175.800 0.021 0.000 1.094 133 F CA -1.448 56.592 58.000 0.068 0.000 0.923 133 F CB 1.379 40.413 39.000 0.057 0.000 1.230 133 F HN -0.430 nan 8.300 nan 0.000 0.450 134 R N 1.262 121.877 120.500 0.191 0.000 2.500 134 R HA 0.246 4.585 4.340 -0.001 0.000 0.275 134 R C 0.853 177.199 176.300 0.076 0.000 1.051 134 R CA -0.742 55.414 56.100 0.094 0.000 1.088 134 R CB 0.827 31.164 30.300 0.062 0.000 1.063 134 R HN 0.571 nan 8.270 nan 0.000 0.511 135 E N 0.950 121.169 120.200 0.032 0.000 2.160 135 E HA -0.145 4.205 4.350 -0.001 0.000 0.195 135 E C 1.528 178.090 176.600 -0.064 0.000 0.991 135 E CA 1.975 58.367 56.400 -0.014 0.000 0.810 135 E CB -0.157 29.537 29.700 -0.010 0.000 0.742 135 E HN 0.740 nan 8.360 nan 0.000 0.466 136 T N -1.747 112.793 114.554 -0.023 0.000 3.163 136 T HA 0.015 4.364 4.350 -0.001 0.000 0.260 136 T C 1.265 175.926 174.700 -0.064 0.000 1.156 136 T CA 0.521 62.612 62.100 -0.015 0.000 1.072 136 T CB -0.033 68.867 68.868 0.053 0.000 0.937 136 T HN 0.150 nan 8.240 nan 0.000 0.528 137 E N 0.304 120.449 120.200 -0.092 0.000 2.481 137 E HA 0.293 4.643 4.350 -0.001 0.000 0.198 137 E C -0.041 176.372 176.600 -0.311 0.000 1.027 137 E CA -0.099 56.279 56.400 -0.037 0.000 0.900 137 E CB 0.410 30.235 29.700 0.207 0.000 0.993 137 E HN 0.592 nan 8.360 nan 0.000 0.482 138 I N 2.011 122.272 120.570 -0.516 0.000 2.354 138 I HA 0.231 4.401 4.170 -0.001 0.000 0.292 138 I C -0.405 175.321 176.117 -0.652 0.000 0.989 138 I CA -0.595 60.421 61.300 -0.473 0.000 1.188 138 I CB 0.892 38.715 38.000 -0.295 0.000 1.342 138 I HN -0.014 nan 8.210 nan 0.000 0.457 139 H N 4.143 123.207 119.070 -0.011 0.000 3.013 139 H HA 0.262 4.818 4.556 -0.001 0.000 0.326 139 H C -0.618 174.743 175.328 0.055 0.000 0.973 139 H CA -0.451 55.617 56.048 0.034 0.000 1.369 139 H CB 2.019 31.824 29.762 0.071 0.000 1.598 139 H HN 0.486 nan 8.280 nan 0.000 0.518 140 S N 2.990 118.722 115.700 0.054 0.000 2.603 140 S HA 0.499 4.969 4.470 -0.001 0.000 0.268 140 S C -0.843 173.755 174.600 -0.003 0.000 1.317 140 S CA -0.366 57.760 58.200 -0.123 0.000 1.012 140 S CB 0.232 63.337 63.200 -0.157 0.000 0.926 140 S HN 0.542 nan 8.310 nan 0.000 0.539 141 Y N 0.336 120.577 120.300 -0.098 0.000 2.592 141 Y HA 0.669 5.219 4.550 -0.000 0.000 0.334 141 Y C -2.982 172.833 175.900 -0.140 0.000 1.136 141 Y CA -2.473 55.576 58.100 -0.084 0.000 1.042 141 Y CB 0.177 38.604 38.460 -0.055 0.000 1.325 141 Y HN 0.429 nan 8.280 nan 0.000 0.457 142 P HA 0.166 nan 4.420 nan 0.000 0.275 142 P C -1.168 176.239 177.300 0.179 0.000 1.228 142 P CA 0.210 63.337 63.100 0.045 0.000 0.786 142 P CB 1.206 32.949 31.700 0.072 0.000 0.927 143 Y N 1.208 121.561 120.300 0.089 0.000 2.408 143 Y HA 0.075 4.625 4.550 -0.001 0.000 0.324 143 Y C 1.623 177.566 175.900 0.072 0.000 1.302 143 Y CA -0.709 57.453 58.100 0.103 0.000 1.384 143 Y CB 0.212 38.710 38.460 0.064 0.000 1.367 143 Y HN 0.512 nan 8.280 nan 0.000 0.525 144 Q N 0.000 119.941 119.800 0.235 0.000 2.315 144 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 144 Q CA 0.000 55.864 55.803 0.102 0.000 1.022 144 Q CB 0.000 28.754 28.738 0.026 0.000 1.108 144 Q HN 0.000 nan 8.270 nan 0.000 0.481