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 1ktk_1_F DATA FIRST_RESID 4 DATA SEQUENCE VSQHPSRVIA KSGTSVKIEc RSLFQATTMF WYRQFPKQSL MLMATSAESK DATA SEQUENCE ATXXXGVEKX KFLINHASLT LSTLTVTSAH PEDSSFYIcX XXXXXXXXXX DATA SEQUENCE XXXYFGPGTR LTVXXXXXXX PPEVAVFEPX XXXXXXXXXX XXVCLATGFX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXNDSRYALS SRLXXXXXXX DATA SEQUENCE QNPRNHFRXX VQFYXXXXXX XXXXXXXXXV TQIVSAE 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.180 176.094 0.143 0.000 1.182 4 V CA 0.000 62.394 62.300 0.157 0.000 1.235 4 V CB 0.000 31.931 31.823 0.180 0.000 1.184 5 S N 3.725 119.514 115.700 0.148 0.000 2.677 5 S HA 0.750 5.219 4.470 -0.000 0.000 0.304 5 S C -0.853 173.838 174.600 0.152 0.000 1.108 5 S CA -0.564 57.728 58.200 0.153 0.000 0.944 5 S CB 2.652 65.984 63.200 0.219 0.000 1.127 5 S HN 0.740 nan 8.310 nan 0.000 0.511 6 Q N 1.507 121.388 119.800 0.135 0.000 2.928 6 Q HA 0.248 4.588 4.340 -0.000 0.000 0.353 6 Q C 0.392 176.468 176.000 0.127 0.000 0.870 6 Q CA -0.510 55.369 55.803 0.126 0.000 0.963 6 Q CB 0.194 28.997 28.738 0.109 0.000 1.419 6 Q HN 0.808 nan 8.270 nan 0.000 0.396 7 H N 1.000 120.096 119.070 0.043 0.000 2.456 7 H HA -0.154 4.402 4.556 -0.000 0.000 0.288 7 H C -1.093 174.252 175.328 0.028 0.000 1.130 7 H CA 1.437 57.505 56.048 0.034 0.000 1.173 7 H CB -0.254 29.525 29.762 0.029 0.000 1.350 7 H HN 0.385 nan 8.280 nan 0.000 0.498 8 P HA 0.097 nan 4.420 nan 0.000 0.206 8 P C 0.499 177.824 177.300 0.041 0.000 1.867 8 P CA -0.008 63.128 63.100 0.060 0.000 0.991 8 P CB 0.580 32.315 31.700 0.058 0.000 1.822 9 S N 1.343 117.058 115.700 0.024 0.000 2.341 9 S HA -0.227 4.243 4.470 -0.000 0.000 0.495 9 S C 1.013 175.635 174.600 0.036 0.000 1.100 9 S CA 0.578 58.794 58.200 0.026 0.000 2.870 9 S CB -0.812 62.389 63.200 0.002 0.000 1.820 9 S HN 0.356 nan 8.310 nan 0.000 0.390 10 R N 1.153 121.667 120.500 0.023 0.000 2.549 10 R HA 0.830 5.169 4.340 -0.000 0.000 0.267 10 R C -0.627 175.685 176.300 0.020 0.000 1.045 10 R CA -0.644 55.472 56.100 0.027 0.000 1.115 10 R CB 0.917 31.227 30.300 0.016 0.000 1.121 10 R HN 0.714 nan 8.270 nan 0.000 0.543 11 V N 1.173 121.100 119.914 0.021 0.000 3.216 11 V HA 0.219 4.339 4.120 -0.000 0.000 0.273 11 V C -1.132 174.970 176.094 0.013 0.000 1.664 11 V CA -0.822 61.486 62.300 0.014 0.000 1.021 11 V CB 2.326 34.156 31.823 0.012 0.000 1.250 11 V HN 0.787 nan 8.190 nan 0.000 0.463 12 I N 4.791 125.366 120.570 0.008 0.000 2.213 12 I HA 0.437 4.606 4.170 -0.000 0.000 0.295 12 I C 0.900 177.020 176.117 0.004 0.000 1.172 12 I CA 0.188 61.493 61.300 0.007 0.000 1.443 12 I CB 0.599 38.602 38.000 0.005 0.000 1.491 12 I HN 0.714 nan 8.210 nan 0.000 0.652 13 A N 6.276 129.099 122.820 0.005 0.000 2.462 13 A HA 0.390 4.710 4.320 -0.000 0.000 0.243 13 A C 0.268 177.852 177.584 0.000 0.000 1.076 13 A CA 0.077 52.114 52.037 0.000 0.000 0.773 13 A CB 0.482 19.480 19.000 -0.003 0.000 1.010 13 A HN 0.642 nan 8.150 nan 0.000 0.493 14 K N 0.413 120.812 120.400 -0.003 0.000 2.307 14 K HA 0.536 4.855 4.320 -0.000 0.000 0.239 14 K C 0.291 176.885 176.600 -0.010 0.000 1.083 14 K CA -0.397 55.886 56.287 -0.006 0.000 0.913 14 K CB 1.164 33.660 32.500 -0.006 0.000 1.322 14 K HN 0.802 nan 8.250 nan 0.000 0.514 15 S N -0.340 115.350 115.700 -0.017 0.000 2.562 15 S HA 0.304 4.774 4.470 -0.000 0.000 0.281 15 S C 0.643 175.237 174.600 -0.010 0.000 1.333 15 S CA -0.092 58.095 58.200 -0.022 0.000 1.052 15 S CB 0.479 63.659 63.200 -0.033 0.000 0.884 15 S HN 0.860 nan 8.310 nan 0.000 0.506 16 G N 2.111 110.909 108.800 -0.005 0.000 2.363 16 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.286 16 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.286 16 G C -0.080 174.820 174.900 -0.000 0.000 0.975 16 G CA 0.132 45.232 45.100 0.001 0.000 1.309 16 G HN 1.134 nan 8.290 nan 0.000 0.491 17 T N 0.083 114.638 114.554 0.001 0.000 2.982 17 T HA 0.615 4.965 4.350 -0.000 0.000 0.321 17 T C -0.228 174.472 174.700 0.001 0.000 1.229 17 T CA -0.208 61.892 62.100 -0.000 0.000 1.044 17 T CB 1.907 70.774 68.868 -0.002 0.000 1.184 17 T HN 0.440 nan 8.240 nan 0.000 0.477 18 S N 1.372 117.070 115.700 -0.003 0.000 2.509 18 S HA 0.697 5.167 4.470 -0.000 0.000 0.297 18 S C -0.257 174.334 174.600 -0.015 0.000 1.118 18 S CA -0.693 57.504 58.200 -0.005 0.000 1.074 18 S CB 1.425 64.623 63.200 -0.004 0.000 1.038 18 S HN 0.504 nan 8.310 nan 0.000 0.498 19 V N 4.210 124.106 119.914 -0.031 0.000 2.472 19 V HA 0.420 4.540 4.120 -0.000 0.000 0.290 19 V C 0.079 176.143 176.094 -0.051 0.000 1.037 19 V CA -0.809 61.460 62.300 -0.052 0.000 0.908 19 V CB 1.539 33.300 31.823 -0.104 0.000 0.985 19 V HN 0.832 nan 8.190 nan 0.000 0.454 20 K N 5.120 125.499 120.400 -0.035 0.000 2.159 20 K HA 0.797 5.117 4.320 -0.000 0.000 0.266 20 K C -1.270 175.318 176.600 -0.019 0.000 0.975 20 K CA -0.558 55.717 56.287 -0.021 0.000 0.865 20 K CB 2.055 34.553 32.500 -0.005 0.000 1.087 20 K HN 0.558 nan 8.250 nan 0.000 0.446 21 I N 2.683 123.247 120.570 -0.010 0.000 2.630 21 I HA 0.002 4.172 4.170 -0.000 0.000 0.279 21 I C -1.003 175.132 176.117 0.030 0.000 1.235 21 I CA -0.485 60.821 61.300 0.010 0.000 1.096 21 I CB 1.921 39.909 38.000 -0.020 0.000 1.318 21 I HN 0.748 nan 8.210 nan 0.000 0.457 22 E N 4.696 124.927 120.200 0.052 0.000 2.073 22 E HA 0.303 4.653 4.350 -0.000 0.000 0.269 22 E C -0.612 176.032 176.600 0.073 0.000 0.917 22 E CA -0.581 55.849 56.400 0.050 0.000 0.757 22 E CB 1.924 31.640 29.700 0.027 0.000 1.111 22 E HN 0.439 nan 8.360 nan 0.000 0.410 23 c N 4.325 122.968 118.600 0.070 0.000 2.648 23 c HA 0.237 4.807 4.570 -0.000 0.000 0.419 23 c C 0.080 174.219 174.090 0.081 0.000 1.352 23 c CA 0.043 56.423 56.329 0.085 0.000 1.816 23 c CB -0.836 41.715 42.510 0.070 0.000 2.598 23 c HN 0.784 nan 8.230 nan 0.000 0.598 24 R N 2.983 123.541 120.500 0.096 0.000 2.799 24 R HA 0.594 4.934 4.340 -0.000 0.000 0.270 24 R C -0.694 175.673 176.300 0.113 0.000 1.010 24 R CA -0.385 55.761 56.100 0.077 0.000 0.916 24 R CB 1.716 32.027 30.300 0.018 0.000 1.228 24 R HN 0.707 nan 8.270 nan 0.000 0.469 25 S N 0.360 116.128 115.700 0.113 0.000 2.607 25 S HA 0.109 4.579 4.470 -0.000 0.000 0.196 25 S C -0.546 174.143 174.600 0.149 0.000 0.911 25 S CA -0.623 57.674 58.200 0.162 0.000 1.133 25 S CB 0.031 63.393 63.200 0.269 0.000 1.612 25 S HN 0.554 nan 8.310 nan 0.000 0.437 26 L N 3.548 124.827 121.223 0.094 0.000 2.400 26 L HA 0.434 4.774 4.340 -0.000 0.000 0.262 26 L C 0.114 177.036 176.870 0.087 0.000 1.309 26 L CA 0.084 54.967 54.840 0.071 0.000 1.186 26 L CB -0.803 41.277 42.059 0.035 0.000 1.375 26 L HN 0.681 nan 8.230 nan 0.000 0.433 27 F N 1.487 121.428 119.950 -0.015 0.000 2.183 27 F HA -0.290 4.237 4.527 -0.000 0.000 0.318 27 F C -0.643 175.127 175.800 -0.050 0.000 0.636 27 F CA 0.564 58.534 58.000 -0.050 0.000 0.912 27 F CB -0.398 38.545 39.000 -0.094 0.000 4.135 27 F HN 0.580 nan 8.300 nan 0.000 0.137 28 Q N 1.363 120.543 119.800 -1.032 0.000 2.353 28 Q HA 0.753 5.093 4.340 -0.000 0.000 0.275 28 Q C -1.419 173.788 176.000 -1.321 0.000 1.029 28 Q CA -0.066 55.240 55.803 -0.828 0.000 0.848 28 Q CB 1.966 30.377 28.738 -0.546 0.000 1.390 28 Q HN 1.361 nan 8.270 nan 0.000 0.401 29 A N 1.667 124.130 122.820 -0.594 0.000 3.200 29 A HA 0.901 5.221 4.320 -0.000 0.000 0.208 29 A C 0.216 177.680 177.584 -0.200 0.000 1.360 29 A CA 0.473 52.283 52.037 -0.378 0.000 0.892 29 A CB 1.305 20.245 19.000 -0.100 0.000 1.600 29 A HN 0.887 nan 8.150 nan 0.000 0.501 30 T N -3.950 110.559 114.554 -0.076 0.000 3.604 30 T HA 0.462 4.812 4.350 -0.000 0.000 0.179 30 T C 0.304 174.972 174.700 -0.054 0.000 0.771 30 T CA 1.756 63.835 62.100 -0.036 0.000 0.942 30 T CB -0.649 68.198 68.868 -0.034 0.000 0.975 30 T HN 1.816 nan 8.240 nan 0.000 0.300 31 T N 1.916 116.394 114.554 -0.126 0.000 2.900 31 T HA 0.790 5.140 4.350 -0.000 0.000 0.295 31 T C -0.751 173.746 174.700 -0.338 0.000 1.044 31 T CA -0.721 61.201 62.100 -0.297 0.000 0.995 31 T CB 1.412 70.108 68.868 -0.287 0.000 1.072 31 T HN 0.448 nan 8.240 nan 0.000 0.473 32 M N 2.436 121.726 119.600 -0.517 0.000 2.393 32 M HA 0.651 5.130 4.480 -0.000 0.000 0.299 32 M C -1.397 174.652 176.300 -0.419 0.000 1.103 32 M CA -0.598 54.509 55.300 -0.321 0.000 0.910 32 M CB 2.079 34.516 32.600 -0.272 0.000 1.659 32 M HN 0.540 nan 8.290 nan 0.000 0.445 33 F N -0.058 119.721 119.950 -0.284 0.000 2.461 33 F HA 0.777 5.304 4.527 -0.000 0.000 0.332 33 F C 0.388 175.950 175.800 -0.397 0.000 1.073 33 F CA -0.496 57.248 58.000 -0.426 0.000 1.017 33 F CB 0.591 39.115 39.000 -0.794 0.000 1.301 33 F HN 0.685 nan 8.300 nan 0.000 0.492 34 W N 0.908 122.090 121.300 -0.197 0.000 2.162 34 W HA 0.583 5.243 4.660 -0.000 0.000 0.292 34 W C -1.973 174.540 176.519 -0.009 0.000 0.998 34 W CA -1.548 55.766 57.345 -0.052 0.000 1.570 34 W CB -1.107 28.361 29.460 0.014 0.000 1.644 34 W HN 0.549 nan 8.180 nan 0.000 0.360 35 Y N 1.793 122.156 120.300 0.106 0.000 2.442 35 Y HA 0.504 5.054 4.550 -0.000 0.000 0.330 35 Y C 1.095 177.030 175.900 0.058 0.000 1.129 35 Y CA -0.334 57.829 58.100 0.104 0.000 1.365 35 Y CB 0.602 39.146 38.460 0.140 0.000 1.233 35 Y HN 0.654 nan 8.280 nan 0.000 0.529 36 R N 1.502 122.099 120.500 0.162 0.000 2.748 36 R HA 0.829 5.169 4.340 -0.000 0.000 0.220 36 R C -0.230 176.074 176.300 0.007 0.000 1.404 36 R CA 0.387 56.481 56.100 -0.009 0.000 1.039 36 R CB 0.777 31.055 30.300 -0.036 0.000 1.904 36 R HN 0.840 nan 8.270 nan 0.000 0.529 37 Q N -1.123 118.656 119.800 -0.036 0.000 2.910 37 Q HA 0.310 4.649 4.340 -0.000 0.000 0.329 37 Q C -1.756 174.387 176.000 0.238 0.000 0.763 37 Q CA -0.319 55.551 55.803 0.111 0.000 0.998 37 Q CB 0.352 29.110 28.738 0.033 0.000 1.329 37 Q HN 0.445 nan 8.270 nan 0.000 0.483 38 F N -0.606 119.282 119.950 -0.104 0.000 2.894 38 F HA 0.791 5.318 4.527 -0.000 0.000 0.332 38 F C -1.427 174.318 175.800 -0.092 0.000 1.192 38 F CA -1.206 56.743 58.000 -0.086 0.000 0.980 38 F CB 2.027 41.002 39.000 -0.042 0.000 1.448 38 F HN 0.516 nan 8.300 nan 0.000 0.514 39 P HA 0.006 nan 4.420 nan 0.000 0.249 39 P C -0.828 176.486 177.300 0.024 0.000 1.241 39 P CA 0.843 63.951 63.100 0.014 0.000 0.781 39 P CB 0.477 32.159 31.700 -0.030 0.000 1.088 40 K N -0.221 120.221 120.400 0.070 0.000 2.579 40 K HA 0.185 4.505 4.320 -0.000 0.000 0.283 40 K C -0.503 176.100 176.600 0.005 0.000 1.069 40 K CA -0.219 56.081 56.287 0.022 0.000 0.977 40 K CB 0.831 33.333 32.500 0.003 0.000 1.334 40 K HN -0.261 nan 8.250 nan 0.000 0.462 41 Q N 1.903 121.695 119.800 -0.014 0.000 1.954 41 Q HA -0.006 4.334 4.340 -0.000 0.000 0.149 41 Q C -1.108 174.876 176.000 -0.026 0.000 0.692 41 Q CA 1.085 56.859 55.803 -0.048 0.000 0.691 41 Q CB -0.022 28.649 28.738 -0.111 0.000 1.069 41 Q HN 1.149 nan 8.270 nan 0.000 0.351 42 S N -1.527 114.170 115.700 -0.004 0.000 4.180 42 S HA -0.108 4.362 4.470 -0.000 0.000 0.639 42 S C -0.839 173.772 174.600 0.017 0.000 1.126 42 S CA -0.167 58.027 58.200 -0.010 0.000 1.320 42 S CB -1.654 61.532 63.200 -0.024 0.000 0.329 42 S HN 0.510 nan 8.310 nan 0.000 1.750 43 L N 1.257 122.484 121.223 0.006 0.000 3.783 43 L HA 0.143 4.483 4.340 -0.000 0.000 0.267 43 L C 1.016 177.959 176.870 0.122 0.000 1.502 43 L CA 0.512 55.381 54.840 0.049 0.000 1.111 43 L CB -1.285 40.776 42.059 0.002 0.000 1.424 43 L HN 0.583 nan 8.230 nan 0.000 0.439 44 M N 0.704 120.382 119.600 0.131 0.000 2.012 44 M HA 0.468 4.948 4.480 -0.000 0.000 0.248 44 M C -0.313 176.098 176.300 0.187 0.000 1.238 44 M CA -0.093 55.290 55.300 0.138 0.000 0.980 44 M CB 0.855 33.532 32.600 0.129 0.000 1.346 44 M HN 0.139 nan 8.290 nan 0.000 0.511 45 L N -0.339 120.979 121.223 0.159 0.000 2.301 45 L HA 0.809 5.149 4.340 -0.000 0.000 0.249 45 L C 0.321 177.271 176.870 0.133 0.000 1.069 45 L CA -0.209 54.717 54.840 0.144 0.000 0.865 45 L CB 0.795 42.929 42.059 0.124 0.000 1.467 45 L HN 0.989 nan 8.230 nan 0.000 0.419 46 M N -0.659 119.002 119.600 0.102 0.000 2.033 46 M HA 0.935 5.415 4.480 -0.000 0.000 0.414 46 M C -0.147 176.202 176.300 0.081 0.000 2.177 46 M CA 0.569 55.947 55.300 0.129 0.000 1.407 46 M CB 0.254 32.923 32.600 0.116 0.000 3.038 46 M HN 0.723 nan 8.290 nan 0.000 0.898 47 A N -1.355 121.493 122.820 0.047 0.000 3.540 47 A HA 0.974 5.294 4.320 -0.000 0.000 0.180 47 A C 0.338 177.876 177.584 -0.077 0.000 1.231 47 A CA 0.192 52.229 52.037 0.000 0.000 0.873 47 A CB 0.981 19.989 19.000 0.013 0.000 1.548 47 A HN 2.399 nan 8.150 nan 0.000 0.570 48 T N -2.798 111.682 114.554 -0.124 0.000 2.684 48 T HA 0.484 4.834 4.350 -0.000 0.000 0.279 48 T C -0.799 173.764 174.700 -0.230 0.000 1.997 48 T CA 0.441 62.387 62.100 -0.256 0.000 0.938 48 T CB -0.197 68.395 68.868 -0.460 0.000 2.162 48 T HN 2.101 nan 8.240 nan 0.000 0.423 49 S N 0.162 115.662 115.700 -0.333 0.000 2.851 49 S HA 1.002 5.471 4.470 -0.000 0.000 0.317 49 S C -0.607 173.839 174.600 -0.256 0.000 1.144 49 S CA -0.080 57.987 58.200 -0.221 0.000 0.862 49 S CB 1.433 64.510 63.200 -0.206 0.000 1.259 49 S HN 1.808 nan 8.310 nan 0.000 0.564 50 A N -0.660 122.069 122.820 -0.153 0.000 2.594 50 A HA 0.762 5.082 4.320 -0.000 0.000 0.291 50 A C 0.382 177.922 177.584 -0.073 0.000 1.105 50 A CA -0.139 51.820 52.037 -0.130 0.000 0.694 50 A CB 0.271 19.219 19.000 -0.088 0.000 1.291 50 A HN 1.009 nan 8.150 nan 0.000 0.410 51 E N -0.200 119.968 120.200 -0.054 0.000 4.114 51 E HA -0.324 4.026 4.350 -0.000 0.000 0.212 51 E C 0.855 177.442 176.600 -0.021 0.000 1.297 51 E CA 2.301 58.685 56.400 -0.027 0.000 2.157 51 E CB -1.006 28.683 29.700 -0.018 0.000 1.888 51 E HN 0.818 nan 8.360 nan 0.000 0.266 52 S N 1.457 117.173 115.700 0.026 0.000 2.642 52 S HA 0.118 4.588 4.470 -0.000 0.000 0.309 52 S C -0.167 174.433 174.600 0.001 0.000 1.125 52 S CA -0.283 57.942 58.200 0.042 0.000 1.055 52 S CB 0.227 63.442 63.200 0.024 0.000 1.157 52 S HN 0.139 nan 8.310 nan 0.000 0.513 53 K N 3.683 124.076 120.400 -0.013 0.000 3.045 53 K HA 0.457 4.777 4.320 -0.000 0.000 0.214 53 K C 0.667 177.252 176.600 -0.024 0.000 1.213 53 K CA 0.186 56.460 56.287 -0.020 0.000 1.111 53 K CB 0.235 32.720 32.500 -0.025 0.000 1.454 53 K HN 0.848 nan 8.250 nan 0.000 0.498 54 A N 0.420 123.229 122.820 -0.017 0.000 6.226 54 A HA -0.244 4.076 4.320 -0.000 0.000 0.254 54 A C 0.720 178.286 177.584 -0.030 0.000 2.160 54 A CA 0.963 52.989 52.037 -0.018 0.000 0.705 54 A CB -1.925 17.065 19.000 -0.017 0.000 1.036 54 A HN 0.645 nan 8.150 nan 0.000 0.366 60 V N -0.425 119.510 119.914 0.033 0.000 3.443 60 V HA 0.402 4.522 4.120 -0.000 0.000 0.277 60 V C -0.344 175.761 176.094 0.018 0.000 1.648 60 V CA 0.338 62.653 62.300 0.024 0.000 1.058 60 V CB 0.773 32.606 31.823 0.016 0.000 0.877 60 V HN 0.519 nan 8.190 nan 0.000 0.417 61 E N 2.042 122.258 120.200 0.026 0.000 2.136 61 E HA 0.540 4.890 4.350 -0.000 0.000 0.246 61 E C -0.519 176.094 176.600 0.021 0.000 1.017 61 E CA -0.000 56.409 56.400 0.015 0.000 0.883 61 E CB 0.978 30.692 29.700 0.024 0.000 1.199 61 E HN 0.260 nan 8.360 nan 0.000 0.447 65 F N 1.570 121.527 119.950 0.013 0.000 2.798 65 F HA 0.519 5.045 4.527 -0.000 0.000 0.333 65 F C 1.365 177.163 175.800 -0.004 0.000 1.324 65 F CA -0.871 57.133 58.000 0.005 0.000 1.183 65 F CB 0.854 39.886 39.000 0.053 0.000 1.132 65 F HN 0.307 nan 8.300 nan 0.000 0.521 66 L N 1.813 123.118 121.223 0.136 0.000 2.483 66 L HA 0.530 4.869 4.340 -0.000 0.000 0.277 66 L C -0.118 176.786 176.870 0.057 0.000 1.248 66 L CA 0.146 55.029 54.840 0.072 0.000 0.825 66 L CB 0.468 42.548 42.059 0.035 0.000 1.096 66 L HN 0.612 nan 8.230 nan 0.000 0.512 67 I N 0.148 120.739 120.570 0.035 0.000 3.004 67 I HA 0.738 4.908 4.170 -0.000 0.000 0.305 67 I C -1.475 174.653 176.117 0.019 0.000 1.312 67 I CA -0.693 60.621 61.300 0.022 0.000 0.992 67 I CB 2.570 40.578 38.000 0.013 0.000 1.282 67 I HN 0.986 nan 8.210 nan 0.000 0.449 68 N N 2.434 121.150 118.700 0.027 0.000 2.976 68 N HA 0.184 4.924 4.740 -0.000 0.000 0.220 68 N C -1.090 174.458 175.510 0.064 0.000 1.428 68 N CA -0.647 52.423 53.050 0.032 0.000 0.748 68 N CB -0.158 38.336 38.487 0.011 0.000 1.484 68 N HN 0.703 nan 8.380 nan 0.000 0.578 69 H N 1.262 120.306 119.070 -0.044 0.000 3.038 69 H HA 0.486 5.042 4.556 -0.000 0.000 0.338 69 H C 0.269 175.571 175.328 -0.043 0.000 1.041 69 H CA 1.171 57.190 56.048 -0.048 0.000 1.394 69 H CB 0.733 30.455 29.762 -0.067 0.000 1.357 69 H HN 0.697 nan 8.280 nan 0.000 0.600 70 A N 3.386 126.044 122.820 -0.269 0.000 1.936 70 A HA 0.311 4.630 4.320 -0.000 0.000 0.197 70 A C 0.719 178.070 177.584 -0.388 0.000 2.189 70 A CA 0.392 52.266 52.037 -0.271 0.000 1.491 70 A CB -0.417 18.512 19.000 -0.117 0.000 1.021 70 A HN 0.669 nan 8.150 nan 0.000 0.537 71 S N -0.400 115.157 115.700 -0.238 0.000 2.645 71 S HA 0.328 4.798 4.470 -0.000 0.000 0.266 71 S C 1.451 175.937 174.600 -0.190 0.000 1.258 71 S CA 0.085 58.171 58.200 -0.189 0.000 0.990 71 S CB 0.387 63.528 63.200 -0.097 0.000 0.967 71 S HN 0.952 nan 8.310 nan 0.000 0.556 72 L N 1.033 122.185 121.223 -0.118 0.000 2.261 72 L HA 0.017 4.357 4.340 -0.000 0.000 0.216 72 L C 1.884 178.776 176.870 0.037 0.000 1.114 72 L CA 1.487 56.310 54.840 -0.029 0.000 0.777 72 L CB -1.546 40.463 42.059 -0.084 0.000 0.910 72 L HN 0.552 nan 8.230 nan 0.000 0.440 73 T N 0.651 115.205 114.554 0.001 0.000 2.673 73 T HA 0.094 4.444 4.350 -0.000 0.000 0.248 73 T C 0.747 175.483 174.700 0.060 0.000 1.080 73 T CA 0.528 62.644 62.100 0.026 0.000 1.203 73 T CB -0.155 68.710 68.868 -0.004 0.000 0.893 73 T HN 0.155 nan 8.240 nan 0.000 0.404 74 L N 1.865 123.104 121.223 0.027 0.000 2.476 74 L HA 0.450 4.790 4.340 -0.000 0.000 0.255 74 L C -0.539 176.399 176.870 0.112 0.000 1.218 74 L CA 0.408 55.273 54.840 0.041 0.000 0.819 74 L CB 0.673 42.731 42.059 -0.002 0.000 1.119 74 L HN 0.511 nan 8.230 nan 0.000 0.485 75 S N -0.243 115.515 115.700 0.098 0.000 2.462 75 S HA 0.276 4.745 4.470 -0.000 0.000 0.334 75 S C -0.555 174.082 174.600 0.061 0.000 0.733 75 S CA -0.450 57.825 58.200 0.126 0.000 0.766 75 S CB -0.889 62.457 63.200 0.243 0.000 1.105 75 S HN 1.074 nan 8.310 nan 0.000 0.505 76 T N 1.111 115.688 114.554 0.038 0.000 2.948 76 T HA 0.807 5.157 4.350 -0.000 0.000 0.285 76 T C -0.138 174.568 174.700 0.010 0.000 1.019 76 T CA -0.990 61.122 62.100 0.020 0.000 1.013 76 T CB 1.595 70.468 68.868 0.010 0.000 1.117 76 T HN 1.625 nan 8.240 nan 0.000 0.533 77 L N 1.159 122.377 121.223 -0.009 0.000 2.333 77 L HA 0.734 5.074 4.340 -0.000 0.000 0.280 77 L C -0.937 175.910 176.870 -0.038 0.000 1.004 77 L CA -0.460 54.369 54.840 -0.019 0.000 0.820 77 L CB 1.862 43.895 42.059 -0.042 0.000 1.247 77 L HN 0.784 nan 8.230 nan 0.000 0.416 78 T N 4.803 119.353 114.554 -0.006 0.000 2.758 78 T HA 0.506 4.856 4.350 -0.000 0.000 0.285 78 T C -0.317 174.402 174.700 0.031 0.000 0.981 78 T CA -0.462 61.635 62.100 -0.005 0.000 0.965 78 T CB 1.387 70.258 68.868 0.004 0.000 0.927 78 T HN 0.565 nan 8.240 nan 0.000 0.448 79 V N 1.214 121.136 119.914 0.013 0.000 2.409 79 V HA 0.695 4.815 4.120 -0.000 0.000 0.291 79 V C -0.142 175.981 176.094 0.049 0.000 1.020 79 V CA -0.653 61.707 62.300 0.100 0.000 0.848 79 V CB 1.435 33.317 31.823 0.098 0.000 0.990 79 V HN 0.780 nan 8.190 nan 0.000 0.430 80 T N 3.543 118.121 114.554 0.041 0.000 2.781 80 T HA 0.297 4.646 4.350 -0.000 0.000 0.305 80 T C 0.517 175.229 174.700 0.019 0.000 1.001 80 T CA -0.031 62.078 62.100 0.016 0.000 0.950 80 T CB 0.597 69.464 68.868 -0.001 0.000 0.955 80 T HN 0.954 nan 8.240 nan 0.000 0.471 81 S N 3.139 118.854 115.700 0.025 0.000 4.575 81 S HA -0.015 4.455 4.470 -0.000 0.000 0.533 81 S C 0.731 175.352 174.600 0.035 0.000 0.829 81 S CA 0.108 58.326 58.200 0.029 0.000 1.281 81 S CB -0.521 62.687 63.200 0.013 0.000 1.614 81 S HN 0.901 nan 8.310 nan 0.000 0.423 82 A N 3.615 126.470 122.820 0.058 0.000 2.352 82 A HA 0.713 5.033 4.320 -0.000 0.000 0.299 82 A C 0.061 177.715 177.584 0.117 0.000 1.160 82 A CA -0.669 51.412 52.037 0.075 0.000 0.933 82 A CB 0.171 19.201 19.000 0.051 0.000 1.387 82 A HN 0.794 nan 8.150 nan 0.000 0.487 83 H N -0.045 119.045 119.070 0.033 0.000 2.895 83 H HA 0.248 4.804 4.556 -0.000 0.000 0.371 83 H C -2.105 173.254 175.328 0.051 0.000 1.219 83 H CA -0.327 55.745 56.048 0.040 0.000 1.431 83 H CB 0.006 29.793 29.762 0.041 0.000 1.414 83 H HN 0.250 nan 8.280 nan 0.000 0.617 84 P HA 0.008 nan 4.420 nan 0.000 0.257 84 P C -0.884 176.446 177.300 0.050 0.000 1.227 84 P CA 0.577 63.676 63.100 -0.001 0.000 0.981 84 P CB 0.060 31.729 31.700 -0.053 0.000 1.044 85 E N 2.848 123.071 120.200 0.039 0.000 2.220 85 E HA 0.125 4.474 4.350 -0.000 0.000 0.256 85 E C -0.811 175.774 176.600 -0.026 0.000 0.881 85 E CA -0.447 55.934 56.400 -0.033 0.000 0.766 85 E CB 0.875 30.526 29.700 -0.083 0.000 1.187 85 E HN 0.167 nan 8.360 nan 0.000 0.419 86 D N 2.879 123.255 120.400 -0.040 0.000 2.722 86 D HA 0.146 4.786 4.640 -0.000 0.000 0.239 86 D C -0.584 175.710 176.300 -0.009 0.000 1.249 86 D CA 0.253 54.248 54.000 -0.008 0.000 0.830 86 D CB 0.225 41.026 40.800 0.001 0.000 1.025 86 D HN 0.438 nan 8.370 nan 0.000 0.486 87 S N -1.931 113.745 115.700 -0.040 0.000 2.643 87 S HA 0.324 4.794 4.470 -0.000 0.000 0.278 87 S C -1.097 173.354 174.600 -0.249 0.000 0.842 87 S CA -0.995 57.177 58.200 -0.047 0.000 1.149 87 S CB 0.288 63.468 63.200 -0.034 0.000 1.437 87 S HN -0.035 nan 8.310 nan 0.000 0.448 88 S N -0.519 114.987 115.700 -0.323 0.000 2.779 88 S HA 0.458 4.928 4.470 -0.000 0.000 0.311 88 S C -0.191 174.136 174.600 -0.455 0.000 0.807 88 S CA -0.524 57.443 58.200 -0.388 0.000 0.761 88 S CB -0.373 62.511 63.200 -0.525 0.000 0.974 88 S HN 2.175 nan 8.310 nan 0.000 0.518 89 F N 2.992 122.811 119.950 -0.219 0.000 2.433 89 F HA 0.265 4.792 4.527 -0.000 0.000 0.398 89 F C 0.024 175.723 175.800 -0.168 0.000 1.002 89 F CA 0.542 58.474 58.000 -0.115 0.000 1.053 89 F CB -1.041 37.937 39.000 -0.037 0.000 0.928 89 F HN 0.607 nan 8.300 nan 0.000 0.529 90 Y N 3.088 123.391 120.300 0.005 0.000 2.359 90 Y HA 0.543 5.093 4.550 -0.000 0.000 0.334 90 Y C 0.575 176.515 175.900 0.066 0.000 1.058 90 Y CA 0.531 58.634 58.100 0.004 0.000 1.244 90 Y CB 0.753 39.187 38.460 -0.043 0.000 1.187 90 Y HN 0.974 nan 8.280 nan 0.000 0.510 91 I N 2.138 122.847 120.570 0.231 0.000 2.828 91 I HA 0.766 4.936 4.170 -0.000 0.000 0.302 91 I C -0.152 176.077 176.117 0.187 0.000 1.101 91 I CA -1.299 60.145 61.300 0.240 0.000 1.031 91 I CB 1.010 39.223 38.000 0.356 0.000 1.231 91 I HN 0.934 nan 8.210 nan 0.000 0.427 108 F N 0.680 120.685 119.950 0.090 0.000 2.603 108 F HA 0.864 5.391 4.527 -0.000 0.000 0.317 108 F C 0.386 176.237 175.800 0.084 0.000 1.066 108 F CA -0.596 57.452 58.000 0.079 0.000 0.941 108 F CB 2.402 41.389 39.000 -0.022 0.000 1.291 108 F HN 0.535 nan 8.300 nan 0.000 0.472 109 G N 1.959 110.934 108.800 0.292 0.000 2.568 109 G HA2 0.649 4.609 3.960 -0.000 0.000 0.313 109 G HA3 0.649 4.609 3.960 -0.000 0.000 0.313 109 G C -2.871 172.169 174.900 0.234 0.000 1.227 109 G CA -1.743 43.487 45.100 0.216 0.000 0.979 109 G HN 0.343 nan 8.290 nan 0.000 0.486 110 P HA 0.266 nan 4.420 nan 0.000 0.293 110 P C 0.490 177.860 177.300 0.116 0.000 1.285 110 P CA 0.072 63.235 63.100 0.105 0.000 0.775 110 P CB 0.320 32.061 31.700 0.067 0.000 1.351 111 G N -1.940 106.906 108.800 0.077 0.000 2.453 111 G HA2 0.566 4.525 3.960 -0.000 0.000 0.323 111 G HA3 0.566 4.525 3.960 -0.000 0.000 0.323 111 G C -1.392 173.554 174.900 0.076 0.000 1.198 111 G CA -0.288 44.858 45.100 0.077 0.000 0.959 111 G HN 0.287 nan 8.290 nan 0.000 0.482 112 T N 0.364 114.980 114.554 0.103 0.000 2.840 112 T HA 0.710 5.060 4.350 -0.000 0.000 0.287 112 T C 0.583 175.370 174.700 0.146 0.000 0.991 112 T CA -0.288 61.883 62.100 0.117 0.000 0.964 112 T CB 1.180 70.133 68.868 0.143 0.000 0.954 112 T HN 0.947 nan 8.240 nan 0.000 0.438 113 R N 1.012 121.569 120.500 0.095 0.000 2.608 113 R HA 1.035 5.375 4.340 -0.000 0.000 0.255 113 R C -0.223 176.141 176.300 0.107 0.000 1.086 113 R CA 0.004 56.157 56.100 0.088 0.000 1.125 113 R CB -0.211 30.109 30.300 0.033 0.000 1.193 113 R HN 0.923 nan 8.270 nan 0.000 0.553 114 L N -1.758 119.522 121.223 0.095 0.000 2.461 114 L HA 1.018 5.357 4.340 -0.000 0.000 0.242 114 L C 0.632 177.526 176.870 0.040 0.000 1.143 114 L CA 0.144 55.029 54.840 0.075 0.000 0.984 114 L CB 1.001 43.134 42.059 0.124 0.000 1.573 114 L HN 1.485 nan 8.230 nan 0.000 0.404 115 T N -3.069 111.503 114.554 0.030 0.000 2.649 115 T HA 0.586 4.935 4.350 -0.000 0.000 0.263 115 T C -1.913 172.793 174.700 0.010 0.000 2.101 115 T CA 0.731 62.841 62.100 0.016 0.000 0.946 115 T CB 0.098 68.973 68.868 0.013 0.000 2.250 115 T HN 2.219 nan 8.240 nan 0.000 0.410 125 P HA 0.343 nan 4.420 nan 0.000 0.295 125 P C -1.076 176.232 177.300 0.013 0.000 1.074 125 P CA 0.102 63.210 63.100 0.013 0.000 0.668 125 P CB 1.046 32.749 31.700 0.005 0.000 1.696 126 E N -0.527 119.677 120.200 0.006 0.000 3.301 126 E HA -0.078 4.271 4.350 -0.000 0.000 0.171 126 E C 0.161 176.769 176.600 0.013 0.000 2.011 126 E CA 0.437 56.840 56.400 0.004 0.000 0.763 126 E CB -1.367 28.336 29.700 0.005 0.000 1.050 126 E HN 0.367 nan 8.360 nan 0.000 0.342 127 V N -0.591 119.329 119.914 0.009 0.000 3.438 127 V HA 0.943 5.062 4.120 -0.000 0.000 0.298 127 V C 0.388 176.491 176.094 0.016 0.000 1.148 127 V CA 0.000 62.313 62.300 0.021 0.000 0.994 127 V CB 2.086 33.921 31.823 0.019 0.000 1.236 127 V HN 0.708 nan 8.190 nan 0.000 0.455 128 A N -0.219 122.623 122.820 0.036 0.000 2.387 128 A HA 0.944 5.263 4.320 -0.000 0.000 0.303 128 A C -0.669 176.903 177.584 -0.021 0.000 1.145 128 A CA -0.594 51.456 52.037 0.021 0.000 0.801 128 A CB 1.790 20.882 19.000 0.154 0.000 1.342 128 A HN 1.360 nan 8.150 nan 0.000 0.440 129 V N -1.241 118.548 119.914 -0.208 0.000 3.158 129 V HA 0.592 4.712 4.120 -0.000 0.000 0.311 129 V C -0.142 175.696 176.094 -0.427 0.000 1.181 129 V CA -0.147 62.051 62.300 -0.170 0.000 1.054 129 V CB 1.847 33.575 31.823 -0.159 0.000 1.085 129 V HN 0.966 nan 8.190 nan 0.000 0.446 130 F N -0.204 119.816 119.950 0.117 0.000 2.495 130 F HA 0.398 4.924 4.527 -0.000 0.000 0.272 130 F C 0.564 176.433 175.800 0.115 0.000 0.919 130 F CA 0.673 58.732 58.000 0.099 0.000 1.178 130 F CB 0.745 39.775 39.000 0.049 0.000 1.030 130 F HN 0.731 nan 8.300 nan 0.000 0.777 131 E N -1.428 118.877 120.200 0.176 0.000 2.693 131 E HA 0.397 4.747 4.350 -0.000 0.000 0.293 131 E C -2.130 174.503 176.600 0.054 0.000 1.208 131 E CA -0.399 56.064 56.400 0.105 0.000 0.988 131 E CB -0.899 28.867 29.700 0.110 0.000 1.101 131 E HN 0.296 nan 8.360 nan 0.000 0.442 147 C N 6.228 125.609 119.300 0.136 0.000 2.924 147 C HA 1.018 5.478 4.460 -0.000 0.000 0.399 147 C C -0.664 174.440 174.990 0.189 0.000 1.795 147 C CA -0.736 58.421 59.018 0.231 0.000 1.685 147 C CB 1.323 29.242 27.740 0.299 0.000 2.218 147 C HN 1.450 nan 8.230 nan 0.000 0.474 148 L N 0.063 121.383 121.223 0.162 0.000 2.789 148 L HA 0.564 4.903 4.340 -0.000 0.000 0.254 148 L C -1.290 175.635 176.870 0.092 0.000 0.952 148 L CA -0.049 54.870 54.840 0.131 0.000 0.942 148 L CB 1.840 44.005 42.059 0.177 0.000 1.502 148 L HN 1.189 nan 8.230 nan 0.000 0.425 149 A N 2.040 124.905 122.820 0.075 0.000 2.745 149 A HA 0.763 5.083 4.320 -0.000 0.000 0.301 149 A C -0.885 176.733 177.584 0.057 0.000 1.188 149 A CA -0.264 51.805 52.037 0.054 0.000 0.746 149 A CB 1.230 20.255 19.000 0.043 0.000 1.207 149 A HN 0.459 nan 8.150 nan 0.000 0.432 150 T N 0.178 114.765 114.554 0.056 0.000 2.876 150 T HA 0.731 5.081 4.350 -0.000 0.000 0.289 150 T C 0.829 175.557 174.700 0.046 0.000 1.014 150 T CA 0.273 62.407 62.100 0.057 0.000 0.986 150 T CB 1.768 70.674 68.868 0.062 0.000 1.021 150 T HN 1.806 nan 8.240 nan 0.000 0.458 151 G N -0.180 108.648 108.800 0.047 0.000 2.559 151 G HA2 0.231 4.190 3.960 -0.000 0.000 0.202 151 G HA3 0.231 4.190 3.960 -0.000 0.000 0.202 151 G C -0.039 174.885 174.900 0.041 0.000 0.992 151 G CA -0.059 45.063 45.100 0.038 0.000 0.764 151 G HN 0.952 nan 8.290 nan 0.000 0.525 187 D N 0.265 120.665 120.400 -0.000 0.000 3.032 187 D HA 0.181 4.820 4.640 -0.000 0.000 0.280 187 D C -0.575 175.721 176.300 -0.006 0.000 1.381 187 D CA 1.223 55.223 54.000 0.000 0.000 1.068 187 D CB 0.271 41.064 40.800 -0.011 0.000 1.148 187 D HN 0.476 nan 8.370 nan 0.000 0.401 188 S N -0.428 115.234 115.700 -0.064 0.000 3.898 188 S HA 0.001 4.471 4.470 -0.000 0.000 0.688 188 S C -0.067 174.373 174.600 -0.266 0.000 0.563 188 S CA 0.447 58.552 58.200 -0.158 0.000 1.414 188 S CB -1.372 61.812 63.200 -0.027 0.000 0.798 188 S HN 0.627 nan 8.310 nan 0.000 0.944 189 R N 0.707 120.998 120.500 -0.347 0.000 2.607 189 R HA 0.933 5.273 4.340 -0.000 0.000 0.261 189 R C -0.425 175.531 176.300 -0.573 0.000 1.051 189 R CA -0.096 55.845 56.100 -0.265 0.000 1.110 189 R CB 0.397 30.633 30.300 -0.106 0.000 1.158 189 R HN 0.494 nan 8.270 nan 0.000 0.543 190 Y N -1.554 118.756 120.300 0.018 0.000 2.974 190 Y HA 0.801 5.351 4.550 -0.000 0.000 0.310 190 Y C 0.181 176.092 175.900 0.019 0.000 1.526 190 Y CA -0.275 57.837 58.100 0.019 0.000 1.087 190 Y CB 2.108 40.580 38.460 0.019 0.000 1.404 190 Y HN 0.980 nan 8.280 nan 0.000 0.491 191 A N 0.456 123.422 122.820 0.244 0.000 2.604 191 A HA 0.837 5.157 4.320 -0.000 0.000 0.295 191 A C -2.525 175.129 177.584 0.116 0.000 1.067 191 A CA -0.668 51.450 52.037 0.134 0.000 0.683 191 A CB 1.192 20.249 19.000 0.096 0.000 1.281 191 A HN 0.531 nan 8.150 nan 0.000 0.407 192 L N -0.179 121.090 121.223 0.077 0.000 2.464 192 L HA 0.885 5.225 4.340 -0.000 0.000 0.266 192 L C 0.008 176.908 176.870 0.050 0.000 0.965 192 L CA -0.505 54.365 54.840 0.051 0.000 0.833 192 L CB 1.562 43.640 42.059 0.031 0.000 1.296 192 L HN 0.618 nan 8.230 nan 0.000 0.405 193 S N 0.254 115.980 115.700 0.044 0.000 2.599 193 S HA 0.967 5.437 4.470 -0.000 0.000 0.294 193 S C -0.318 174.307 174.600 0.042 0.000 1.094 193 S CA 0.369 58.598 58.200 0.049 0.000 0.931 193 S CB 1.716 64.945 63.200 0.049 0.000 1.093 193 S HN 1.064 nan 8.310 nan 0.000 0.488 194 S N 2.408 118.139 115.700 0.051 0.000 3.952 194 S HA 0.890 5.360 4.470 -0.000 0.000 0.293 194 S C -1.092 173.537 174.600 0.048 0.000 1.090 194 S CA -0.575 57.654 58.200 0.047 0.000 1.264 194 S CB 0.987 64.221 63.200 0.057 0.000 1.393 194 S HN 1.294 nan 8.310 nan 0.000 0.757 195 R N -0.876 119.653 120.500 0.048 0.000 3.799 195 R HA 0.340 4.680 4.340 -0.000 0.000 0.263 195 R C -2.596 173.703 176.300 -0.002 0.000 0.932 195 R CA -0.796 55.320 56.100 0.028 0.000 0.831 195 R CB -0.872 29.439 30.300 0.018 0.000 1.381 195 R HN 0.565 nan 8.270 nan 0.000 0.531 205 N N 3.934 122.621 118.700 -0.021 0.000 2.181 205 N HA 0.005 4.745 4.740 -0.000 0.000 0.251 205 N C -1.484 174.008 175.510 -0.030 0.000 1.234 205 N CA 0.194 53.229 53.050 -0.026 0.000 0.835 205 N CB 0.656 39.124 38.487 -0.032 0.000 1.082 205 N HN 0.285 nan 8.380 nan 0.000 0.460 206 P HA -0.084 nan 4.420 nan 0.000 0.276 206 P C 0.210 177.475 177.300 -0.058 0.000 1.264 206 P CA -0.190 62.891 63.100 -0.032 0.000 0.815 206 P CB 0.321 32.005 31.700 -0.025 0.000 1.121 207 R N -0.399 120.072 120.500 -0.048 0.000 2.549 207 R HA -0.250 4.090 4.340 -0.000 0.000 0.260 207 R C 1.091 177.224 176.300 -0.279 0.000 1.227 207 R CA 1.088 57.148 56.100 -0.066 0.000 1.126 207 R CB -1.764 28.540 30.300 0.007 0.000 0.816 207 R HN 0.714 nan 8.270 nan 0.000 0.524 208 N N 0.528 119.035 118.700 -0.321 0.000 2.096 208 N HA -0.133 4.607 4.740 -0.000 0.000 0.221 208 N C -0.174 174.981 175.510 -0.592 0.000 1.293 208 N CA 1.155 53.904 53.050 -0.501 0.000 0.872 208 N CB -0.090 38.288 38.487 -0.181 0.000 1.057 208 N HN 0.360 nan 8.380 nan 0.000 0.450 209 H N -1.553 117.577 119.070 0.100 0.000 2.946 209 H HA 0.719 5.275 4.556 -0.000 0.000 0.365 209 H C -1.223 174.237 175.328 0.219 0.000 1.197 209 H CA -0.590 55.532 56.048 0.123 0.000 1.131 209 H CB 1.339 31.106 29.762 0.008 0.000 1.849 209 H HN 0.828 nan 8.280 nan 0.000 0.555 210 F N -2.149 117.878 119.950 0.128 0.000 2.588 210 F HA 0.786 5.313 4.527 -0.000 0.000 0.318 210 F C -0.404 175.422 175.800 0.045 0.000 1.155 210 F CA -0.898 57.139 58.000 0.062 0.000 0.967 210 F CB 0.454 39.476 39.000 0.036 0.000 1.236 210 F HN 0.838 nan 8.300 nan 0.000 0.455 215 Q N -1.015 118.784 119.800 -0.001 0.000 2.633 215 Q HA 0.994 5.334 4.340 -0.000 0.000 0.289 215 Q C -1.001 175.000 176.000 0.001 0.000 0.940 215 Q CA 0.015 55.816 55.803 -0.003 0.000 0.785 215 Q CB 1.371 30.105 28.738 -0.006 0.000 1.467 215 Q HN 2.730 nan 8.270 nan 0.000 0.401 216 F N -1.873 118.077 119.950 0.001 0.000 2.688 216 F HA 0.966 5.493 4.527 -0.000 0.000 0.308 216 F C -0.654 175.148 175.800 0.003 0.000 1.117 216 F CA -0.386 57.617 58.000 0.005 0.000 0.976 216 F CB -0.016 38.989 39.000 0.009 0.000 1.291 216 F HN 2.249 nan 8.300 nan 0.000 0.439 234 T N 2.291 116.846 114.554 0.001 0.000 14.190 234 T HA -0.189 4.161 4.350 -0.000 0.000 0.419 234 T C -0.362 174.338 174.700 -0.001 0.000 1.441 234 T CA 0.944 63.044 62.100 -0.000 0.000 2.331 234 T CB -0.731 68.136 68.868 -0.002 0.000 2.757 234 T HN 2.042 nan 8.240 nan 0.000 0.231 235 Q N 0.343 120.141 119.800 -0.004 0.000 2.949 235 Q HA 0.556 4.896 4.340 -0.000 0.000 0.225 235 Q C -0.820 175.174 176.000 -0.009 0.000 0.952 235 Q CA 0.186 55.986 55.803 -0.005 0.000 0.936 235 Q CB -0.646 28.091 28.738 -0.001 0.000 2.028 235 Q HN 1.794 nan 8.270 nan 0.000 0.607 236 I N -0.683 119.880 120.570 -0.012 0.000 1.808 236 I HA 0.468 4.638 4.170 -0.000 0.000 0.318 236 I C -1.758 174.346 176.117 -0.022 0.000 2.914 236 I CA -0.531 60.759 61.300 -0.016 0.000 0.979 236 I CB 1.016 39.004 38.000 -0.019 0.000 2.244 236 I HN 0.581 nan 8.210 nan 0.000 0.689 237 V N 3.383 123.280 119.914 -0.029 0.000 3.446 237 V HA 0.914 5.033 4.120 -0.000 0.000 0.315 237 V C -0.961 175.100 176.094 -0.055 0.000 1.645 237 V CA 0.810 63.086 62.300 -0.040 0.000 0.937 237 V CB 1.540 33.343 31.823 -0.033 0.000 0.999 237 V HN 1.333 nan 8.190 nan 0.000 0.484 238 S N -1.320 114.337 115.700 -0.071 0.000 2.647 238 S HA 0.735 5.205 4.470 -0.000 0.000 0.276 238 S C -1.667 172.849 174.600 -0.140 0.000 1.184 238 S CA 0.560 58.697 58.200 -0.105 0.000 1.025 238 S CB 0.655 63.776 63.200 -0.131 0.000 1.238 238 S HN 2.532 nan 8.310 nan 0.000 0.472 239 A N 1.649 124.323 122.820 -0.244 0.000 3.024 239 A HA 0.489 4.809 4.320 -0.000 0.000 0.251 239 A C -0.304 176.861 177.584 -0.698 0.000 1.267 239 A CA 0.251 52.092 52.037 -0.325 0.000 1.050 239 A CB -0.414 18.467 19.000 -0.200 0.000 1.400 239 A HN 0.822 nan 8.150 nan 0.000 0.756 240 E N 0.000 119.883 120.200 -0.528 0.000 2.725 240 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 240 E CA 0.000 56.059 56.400 -0.568 0.000 0.976 240 E CB 0.000 29.526 29.700 -0.291 0.000 0.812 240 E HN 0.000 nan 8.360 nan 0.000 0.440