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 3iyn_1_O DATA FIRST_RESID 3 DATA SEQUENCE KEIPTPYMWS YQPQMGLAAG AAQDYSTRIN YMSAGPHMIS RVNGIRAHRN DATA SEQUENCE RILLEQAAIT TTPRNNLNPR SWPAALVYQE SPAPTTVVLP RDAQAEVQMT DATA SEQUENCE NSGAQLAGXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXRPSF TPRQAILTLQ TSSSEPRSGG IGTLQFIEEF VPSVYFNPFS DATA SEQUENCE GPPGHYPDQF IPNFDAVKDS ADGY 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.593 176.600 -0.011 0.000 0.988 3 K CA 0.000 56.292 56.287 0.008 0.000 0.838 3 K CB 0.000 32.514 32.500 0.023 0.000 1.064 4 E N -0.472 119.723 120.200 -0.007 0.000 4.609 4 E HA -0.248 4.102 4.350 0.000 0.000 0.178 4 E C -0.491 176.023 176.600 -0.143 0.000 1.274 4 E CA 2.288 58.670 56.400 -0.030 0.000 2.344 4 E CB -0.718 28.977 29.700 -0.007 0.000 1.833 4 E HN 0.466 nan 8.360 nan 0.000 0.404 5 I N 2.505 123.002 120.570 -0.122 0.000 2.412 5 I HA 0.275 4.445 4.170 0.000 0.000 0.279 5 I C -2.255 173.776 176.117 -0.143 0.000 1.063 5 I CA -1.844 59.356 61.300 -0.167 0.000 1.193 5 I CB 0.722 38.660 38.000 -0.104 0.000 1.370 5 I HN -0.006 nan 8.210 nan 0.000 0.479 6 P HA 0.128 nan 4.420 nan 0.000 0.275 6 P C -0.244 177.016 177.300 -0.066 0.000 1.227 6 P CA -0.139 62.916 63.100 -0.076 0.000 0.781 6 P CB 0.704 32.386 31.700 -0.029 0.000 0.906 7 T N 4.876 119.394 114.554 -0.060 0.000 2.834 7 T HA 0.210 4.560 4.350 0.000 0.000 0.298 7 T C -2.109 172.528 174.700 -0.104 0.000 0.966 7 T CA -0.817 61.223 62.100 -0.101 0.000 1.141 7 T CB -0.474 68.306 68.868 -0.147 0.000 0.905 7 T HN 0.335 nan 8.240 nan 0.000 0.535 8 P HA 0.090 nan 4.420 nan 0.000 0.265 8 P C -0.804 176.470 177.300 -0.043 0.000 1.187 8 P CA 0.025 63.136 63.100 0.019 0.000 0.766 8 P CB 0.269 31.986 31.700 0.028 0.000 0.820 9 Y N 1.314 121.635 120.300 0.036 0.000 2.453 9 Y HA 0.512 5.062 4.550 0.000 0.000 0.326 9 Y C 0.814 176.713 175.900 -0.002 0.000 1.186 9 Y CA -0.353 57.737 58.100 -0.016 0.000 1.200 9 Y CB 1.314 39.752 38.460 -0.037 0.000 1.247 9 Y HN 0.207 nan 8.280 nan 0.000 0.482 10 M N 1.438 121.080 119.600 0.069 0.000 2.528 10 M HA 0.315 4.795 4.480 0.000 0.000 0.321 10 M C -1.824 174.412 176.300 -0.106 0.000 1.153 10 M CA -0.431 54.908 55.300 0.064 0.000 0.951 10 M CB 1.962 34.602 32.600 0.066 0.000 1.705 10 M HN 0.591 nan 8.290 nan 0.000 0.451 11 W N 0.926 122.329 121.300 0.172 0.000 2.424 11 W HA 0.454 5.114 4.660 0.000 0.000 0.318 11 W C -0.551 176.126 176.519 0.263 0.000 1.016 11 W CA -0.469 56.975 57.345 0.165 0.000 1.268 11 W CB 1.684 31.186 29.460 0.070 0.000 1.297 11 W HN 0.407 nan 8.180 nan 0.000 0.428 12 S N 2.666 118.563 115.700 0.328 0.000 2.523 12 S HA 0.130 4.600 4.470 0.000 0.000 0.275 12 S C -0.955 173.708 174.600 0.104 0.000 1.281 12 S CA -0.409 57.914 58.200 0.204 0.000 1.050 12 S CB 0.230 63.478 63.200 0.081 0.000 0.937 12 S HN 0.334 nan 8.310 nan 0.000 0.492 13 Y N 3.689 123.852 120.300 -0.229 0.000 2.350 13 Y HA 0.336 4.886 4.550 0.000 0.000 0.340 13 Y C 0.154 175.834 175.900 -0.367 0.000 1.006 13 Y CA -0.685 56.989 58.100 -0.709 0.000 1.166 13 Y CB 0.477 38.283 38.460 -1.090 0.000 1.168 13 Y HN 0.605 nan 8.280 nan 0.000 0.502 14 Q N 8.107 127.374 119.800 -0.888 0.000 2.286 14 Q HA 0.270 4.610 4.340 0.000 0.000 0.257 14 Q C -1.939 173.439 176.000 -1.037 0.000 0.941 14 Q CA -1.878 53.500 55.803 -0.708 0.000 0.912 14 Q CB 1.532 30.038 28.738 -0.387 0.000 1.192 14 Q HN 0.536 nan 8.270 nan 0.000 0.410 15 P HA -0.121 nan 4.420 nan 0.000 0.222 15 P C -0.736 176.389 177.300 -0.291 0.000 1.147 15 P CA 1.227 64.068 63.100 -0.431 0.000 0.790 15 P CB 0.346 31.921 31.700 -0.208 0.000 0.780 16 Q N -2.275 117.365 119.800 -0.268 0.000 2.399 16 Q HA 0.519 4.859 4.340 0.000 0.000 0.276 16 Q C 0.605 176.516 176.000 -0.148 0.000 1.098 16 Q CA -0.666 55.042 55.803 -0.158 0.000 0.827 16 Q CB 2.071 30.745 28.738 -0.106 0.000 1.386 16 Q HN -0.184 nan 8.270 nan 0.000 0.443 17 M N -0.285 119.266 119.600 -0.081 0.000 2.839 17 M HA -0.331 4.149 4.480 0.000 0.000 0.159 17 M C 1.002 177.286 176.300 -0.025 0.000 0.680 17 M CA 1.691 56.965 55.300 -0.042 0.000 0.608 17 M CB -1.547 31.028 32.600 -0.042 0.000 2.220 17 M HN 1.070 nan 8.290 nan 0.000 0.264 18 G N 0.933 109.684 108.800 -0.083 0.000 2.143 18 G HA2 -0.223 3.737 3.960 0.000 0.000 0.249 18 G HA3 -0.223 3.737 3.960 0.000 0.000 0.249 18 G C 0.044 174.982 174.900 0.063 0.000 0.981 18 G CA 0.523 45.608 45.100 -0.025 0.000 0.665 18 G HN 0.854 nan 8.290 nan 0.000 0.528 19 L N -2.386 118.871 121.223 0.057 0.000 2.805 19 L HA 0.819 5.159 4.340 0.000 0.000 0.237 19 L C 1.472 178.398 176.870 0.095 0.000 1.252 19 L CA 0.254 55.194 54.840 0.168 0.000 1.064 19 L CB -0.829 41.315 42.059 0.140 0.000 1.361 19 L HN 1.686 nan 8.230 nan 0.000 0.474 20 A N -0.044 122.774 122.820 -0.002 0.000 6.022 20 A HA 0.107 4.427 4.320 0.000 0.000 0.308 20 A C 0.597 178.168 177.584 -0.022 0.000 1.896 20 A CA 1.592 53.589 52.037 -0.066 0.000 0.781 20 A CB -1.752 17.161 19.000 -0.144 0.000 1.249 20 A HN 1.430 nan 8.150 nan 0.000 0.403 21 A N -2.434 120.424 122.820 0.064 0.000 3.005 21 A HA 0.848 5.168 4.320 0.000 0.000 0.282 21 A C 0.619 178.249 177.584 0.077 0.000 1.218 21 A CA 0.403 52.472 52.037 0.052 0.000 0.703 21 A CB 0.080 19.087 19.000 0.012 0.000 1.387 21 A HN 2.641 nan 8.150 nan 0.000 0.592 22 G N -0.006 108.804 108.800 0.018 0.000 2.339 22 G HA2 0.619 4.579 3.960 0.000 0.000 0.287 22 G HA3 0.619 4.579 3.960 0.000 0.000 0.287 22 G C 0.188 174.999 174.900 -0.149 0.000 1.163 22 G CA 0.530 45.605 45.100 -0.041 0.000 0.872 22 G HN 1.382 nan 8.290 nan 0.000 0.464 23 A N 1.527 124.092 122.820 -0.424 0.000 2.407 23 A HA 0.793 5.113 4.320 0.000 0.000 0.248 23 A C 0.575 178.206 177.584 0.078 0.000 1.082 23 A CA 0.422 52.142 52.037 -0.527 0.000 0.785 23 A CB 0.732 18.920 19.000 -1.353 0.000 1.020 23 A HN 2.057 nan 8.150 nan 0.000 0.489 24 A N 1.538 124.469 122.820 0.186 0.000 2.574 24 A HA 0.598 4.918 4.320 0.000 0.000 0.297 24 A C -0.553 176.928 177.584 -0.172 0.000 1.062 24 A CA -0.604 51.518 52.037 0.141 0.000 0.686 24 A CB 0.686 19.728 19.000 0.071 0.000 1.285 24 A HN 0.858 nan 8.150 nan 0.000 0.403 25 Q N 1.816 121.309 119.800 -0.512 0.000 2.263 25 Q HA 0.132 4.472 4.340 0.000 0.000 0.289 25 Q C 0.378 176.307 176.000 -0.119 0.000 1.061 25 Q CA 0.572 56.072 55.803 -0.505 0.000 0.927 25 Q CB 0.463 28.934 28.738 -0.445 0.000 1.154 25 Q HN 0.774 nan 8.270 nan 0.000 0.378 26 D N 2.188 122.541 120.400 -0.077 0.000 2.346 26 D HA -0.140 4.500 4.640 0.000 0.000 0.236 26 D C -0.059 176.321 176.300 0.132 0.000 1.259 26 D CA 0.106 54.118 54.000 0.021 0.000 0.898 26 D CB 0.427 41.211 40.800 -0.025 0.000 1.178 26 D HN 0.816 nan 8.370 nan 0.000 0.457 27 Y N -2.968 117.297 120.300 -0.058 0.000 3.264 27 Y HA 0.219 4.769 4.550 0.000 0.000 0.261 27 Y C 0.001 175.882 175.900 -0.032 0.000 1.006 27 Y CA 0.040 58.109 58.100 -0.051 0.000 1.267 27 Y CB -0.528 37.899 38.460 -0.055 0.000 1.284 27 Y HN 0.301 nan 8.280 nan 0.000 0.661 28 S N -2.050 113.458 115.700 -0.321 0.000 2.578 28 S HA 0.273 4.743 4.470 0.000 0.000 0.228 28 S C 0.635 175.162 174.600 -0.123 0.000 1.022 28 S CA 0.583 58.611 58.200 -0.286 0.000 0.967 28 S CB 0.445 63.444 63.200 -0.335 0.000 0.914 28 S HN 0.305 nan 8.310 nan 0.000 0.515 29 T N 1.451 115.958 114.554 -0.079 0.000 3.262 29 T HA 0.330 4.680 4.350 0.000 0.000 0.300 29 T C 0.048 174.733 174.700 -0.024 0.000 0.959 29 T CA -0.552 61.523 62.100 -0.041 0.000 0.936 29 T CB 0.413 69.261 68.868 -0.033 0.000 1.169 29 T HN 0.217 nan 8.240 nan 0.000 0.532 30 R N 1.559 122.047 120.500 -0.020 0.000 2.522 30 R HA 0.269 4.609 4.340 0.000 0.000 0.284 30 R C -0.341 175.950 176.300 -0.016 0.000 1.032 30 R CA 0.322 56.411 56.100 -0.019 0.000 1.049 30 R CB 0.303 30.598 30.300 -0.008 0.000 0.956 30 R HN 0.355 nan 8.270 nan 0.000 0.422 31 I N 3.610 124.166 120.570 -0.023 0.000 2.312 31 I HA 0.040 4.210 4.170 0.000 0.000 0.291 31 I C 0.446 176.561 176.117 -0.004 0.000 1.031 31 I CA -0.595 60.702 61.300 -0.005 0.000 1.293 31 I CB 0.959 38.960 38.000 0.003 0.000 1.403 31 I HN 0.659 nan 8.210 nan 0.000 0.484 32 N N 6.681 125.399 118.700 0.029 0.000 2.492 32 N HA -0.034 4.706 4.740 0.000 0.000 0.260 32 N C 0.028 175.640 175.510 0.169 0.000 1.215 32 N CA -0.088 53.005 53.050 0.072 0.000 0.923 32 N CB 0.440 38.971 38.487 0.073 0.000 1.092 32 N HN 0.740 nan 8.380 nan 0.000 0.448 33 Y N 1.292 121.595 120.300 0.004 0.000 2.738 33 Y HA 0.338 4.888 4.550 0.000 0.000 0.249 33 Y C 0.420 176.323 175.900 0.005 0.000 1.153 33 Y CA -0.945 57.158 58.100 0.004 0.000 1.165 33 Y CB 0.279 38.740 38.460 0.002 0.000 1.235 33 Y HN 0.343 nan 8.280 nan 0.000 0.559 34 M N 0.198 119.956 119.600 0.263 0.000 2.254 34 M HA -0.023 4.457 4.480 0.000 0.000 0.265 34 M C 1.527 177.813 176.300 -0.024 0.000 1.066 34 M CA 1.041 56.380 55.300 0.064 0.000 1.123 34 M CB -0.657 32.007 32.600 0.107 0.000 1.388 34 M HN 0.288 nan 8.290 nan 0.000 0.425 35 S N 0.096 115.803 115.700 0.012 0.000 2.524 35 S HA 0.315 4.785 4.470 0.000 0.000 0.216 35 S C 0.902 175.493 174.600 -0.015 0.000 0.987 35 S CA -0.125 58.073 58.200 -0.003 0.000 0.909 35 S CB -0.012 63.197 63.200 0.015 0.000 0.781 35 S HN 0.436 nan 8.310 nan 0.000 0.521 36 A N 1.497 124.307 122.820 -0.016 0.000 2.445 36 A HA 0.606 4.926 4.320 0.000 0.000 0.242 36 A C 0.830 178.381 177.584 -0.054 0.000 1.075 36 A CA 0.022 52.050 52.037 -0.014 0.000 0.777 36 A CB -0.042 18.972 19.000 0.023 0.000 1.013 36 A HN 0.373 nan 8.150 nan 0.000 0.493 37 G N 0.392 109.180 108.800 -0.019 0.000 2.557 37 G HA2 0.513 4.473 3.960 0.000 0.000 0.302 37 G HA3 0.513 4.473 3.960 0.000 0.000 0.302 37 G C -2.005 172.893 174.900 -0.003 0.000 1.311 37 G CA -1.116 43.975 45.100 -0.016 0.000 1.030 37 G HN 0.403 nan 8.290 nan 0.000 0.509 38 P HA -0.040 nan 4.420 nan 0.000 0.221 38 P C 1.002 178.347 177.300 0.075 0.000 1.150 38 P CA 0.931 64.049 63.100 0.030 0.000 0.800 38 P CB 0.166 31.889 31.700 0.038 0.000 0.787 39 H N -0.981 118.081 119.070 -0.014 0.000 2.567 39 H HA 0.236 4.792 4.556 0.000 0.000 0.294 39 H C 1.228 176.555 175.328 -0.002 0.000 1.050 39 H CA 0.407 56.452 56.048 -0.006 0.000 1.168 39 H CB 0.086 29.845 29.762 -0.006 0.000 1.422 39 H HN 0.176 nan 8.280 nan 0.000 0.562 40 M N -3.047 116.566 119.600 0.022 0.000 1.824 40 M HA 0.105 4.585 4.480 0.000 0.000 0.252 40 M C 1.327 177.635 176.300 0.012 0.000 1.108 40 M CA 0.164 55.469 55.300 0.009 0.000 1.017 40 M CB -0.083 32.537 32.600 0.034 0.000 1.847 40 M HN -0.006 nan 8.290 nan 0.000 0.652 41 I N 1.772 122.353 120.570 0.017 0.000 2.208 41 I HA -0.199 3.971 4.170 0.000 0.000 0.245 41 I C 2.056 178.202 176.117 0.048 0.000 1.097 41 I CA 1.708 63.038 61.300 0.049 0.000 1.363 41 I CB 0.074 38.081 38.000 0.011 0.000 1.051 41 I HN 0.487 nan 8.210 nan 0.000 0.413 42 S N 0.373 116.078 115.700 0.008 0.000 2.374 42 S HA -0.299 4.171 4.470 0.000 0.000 0.227 42 S C 2.059 176.657 174.600 -0.003 0.000 1.037 42 S CA 1.840 60.038 58.200 -0.003 0.000 1.024 42 S CB -0.424 62.752 63.200 -0.040 0.000 0.861 42 S HN 0.452 nan 8.310 nan 0.000 0.456 43 R N 0.583 121.073 120.500 -0.015 0.000 2.073 43 R HA -0.078 4.262 4.340 0.000 0.000 0.234 43 R C 2.133 178.437 176.300 0.008 0.000 1.134 43 R CA 1.411 57.503 56.100 -0.014 0.000 0.952 43 R CB -0.447 29.838 30.300 -0.024 0.000 0.850 43 R HN 0.263 nan 8.270 nan 0.000 0.433 44 V N 1.817 121.749 119.914 0.029 0.000 2.252 44 V HA -0.319 3.801 4.120 0.000 0.000 0.249 44 V C 1.824 177.938 176.094 0.032 0.000 1.056 44 V CA 2.191 64.516 62.300 0.041 0.000 1.022 44 V CB -0.715 31.158 31.823 0.084 0.000 0.641 44 V HN 0.429 nan 8.190 nan 0.000 0.445 45 N N 0.894 119.620 118.700 0.044 0.000 2.166 45 N HA -0.112 4.628 4.740 0.000 0.000 0.186 45 N C 1.855 177.378 175.510 0.022 0.000 1.019 45 N CA 1.599 54.667 53.050 0.030 0.000 0.856 45 N CB -0.853 37.660 38.487 0.044 0.000 0.993 45 N HN 0.530 nan 8.380 nan 0.000 0.426 46 G N 0.772 109.585 108.800 0.023 0.000 2.418 46 G HA2 -0.162 3.798 3.960 0.000 0.000 0.217 46 G HA3 -0.162 3.798 3.960 0.000 0.000 0.217 46 G C 1.648 176.574 174.900 0.043 0.000 1.158 46 G CA 0.285 45.402 45.100 0.028 0.000 0.771 46 G HN 0.274 nan 8.290 nan 0.000 0.545 47 I N -0.168 120.417 120.570 0.025 0.000 2.315 47 I HA -0.102 4.068 4.170 0.000 0.000 0.248 47 I C 3.050 179.204 176.117 0.062 0.000 1.117 47 I CA 0.671 61.991 61.300 0.033 0.000 1.404 47 I CB -0.027 37.978 38.000 0.008 0.000 1.071 47 I HN 0.066 nan 8.210 nan 0.000 0.419 48 R N 0.328 120.848 120.500 0.033 0.000 2.066 48 R HA -0.131 4.209 4.340 0.000 0.000 0.232 48 R C 2.349 178.659 176.300 0.018 0.000 1.131 48 R CA 1.535 57.644 56.100 0.015 0.000 0.955 48 R CB -0.520 29.770 30.300 -0.017 0.000 0.851 48 R HN 0.354 nan 8.270 nan 0.000 0.432 49 A N 0.081 122.915 122.820 0.022 0.000 1.933 49 A HA -0.232 4.088 4.320 0.000 0.000 0.218 49 A C 1.902 179.514 177.584 0.047 0.000 1.175 49 A CA 1.789 53.833 52.037 0.011 0.000 0.628 49 A CB -0.686 18.326 19.000 0.020 0.000 0.814 49 A HN 0.422 nan 8.150 nan 0.000 0.444 50 H N -0.743 118.327 119.070 0.001 0.000 2.389 50 H HA -0.026 4.530 4.556 0.000 0.000 0.299 50 H C 2.225 177.563 175.328 0.016 0.000 1.081 50 H CA 1.754 57.809 56.048 0.013 0.000 1.345 50 H CB -0.056 29.712 29.762 0.011 0.000 1.393 50 H HN 0.463 nan 8.280 nan 0.000 0.520 51 R N 0.060 120.626 120.500 0.109 0.000 2.081 51 R HA -0.133 4.207 4.340 0.000 0.000 0.235 51 R C 1.583 177.892 176.300 0.016 0.000 1.131 51 R CA 1.650 57.787 56.100 0.061 0.000 0.960 51 R CB 0.008 30.342 30.300 0.057 0.000 0.856 51 R HN 0.368 nan 8.270 nan 0.000 0.436 52 N N 0.665 119.366 118.700 0.002 0.000 2.166 52 N HA -0.153 4.587 4.740 0.000 0.000 0.186 52 N C 1.619 177.144 175.510 0.025 0.000 1.019 52 N CA 1.253 54.307 53.050 0.006 0.000 0.856 52 N CB -0.222 38.234 38.487 -0.053 0.000 0.993 52 N HN 0.305 nan 8.380 nan 0.000 0.426 53 R N 0.361 120.846 120.500 -0.026 0.000 2.092 53 R HA 0.087 4.427 4.340 0.000 0.000 0.231 53 R C 2.166 178.434 176.300 -0.053 0.000 1.119 53 R CA 0.713 56.788 56.100 -0.042 0.000 0.970 53 R CB -0.294 29.921 30.300 -0.143 0.000 0.864 53 R HN 0.269 nan 8.270 nan 0.000 0.440 54 I N 0.594 121.118 120.570 -0.077 0.000 2.226 54 I HA -0.277 3.893 4.170 0.000 0.000 0.245 54 I C 1.948 178.069 176.117 0.007 0.000 1.100 54 I CA 1.080 62.358 61.300 -0.036 0.000 1.374 54 I CB -0.207 37.787 38.000 -0.009 0.000 1.057 54 I HN 0.078 nan 8.210 nan 0.000 0.413 55 L N 0.010 121.252 121.223 0.031 0.000 2.141 55 L HA -0.136 4.204 4.340 0.000 0.000 0.209 55 L C 2.246 179.153 176.870 0.062 0.000 1.094 55 L CA 1.490 56.364 54.840 0.057 0.000 0.763 55 L CB -0.559 41.552 42.059 0.087 0.000 0.908 55 L HN 0.218 nan 8.230 nan 0.000 0.437 56 L N -0.976 120.287 121.223 0.067 0.000 2.109 56 L HA -0.173 4.167 4.340 0.000 0.000 0.207 56 L C 2.493 179.383 176.870 0.034 0.000 1.086 56 L CA 1.260 56.145 54.840 0.075 0.000 0.760 56 L CB -0.112 42.014 42.059 0.112 0.000 0.910 56 L HN 0.375 nan 8.230 nan 0.000 0.437 57 E N -0.769 119.441 120.200 0.017 0.000 2.158 57 E HA -0.270 4.080 4.350 0.000 0.000 0.191 57 E C 2.040 178.639 176.600 -0.002 0.000 0.982 57 E CA 0.665 57.065 56.400 0.001 0.000 0.823 57 E CB 0.037 29.732 29.700 -0.009 0.000 0.766 57 E HN 0.570 nan 8.360 nan 0.000 0.468 58 Q N -0.623 119.178 119.800 0.003 0.000 2.435 58 Q HA 0.011 4.351 4.340 0.000 0.000 0.207 58 Q C 1.355 177.347 176.000 -0.014 0.000 0.956 58 Q CA 0.790 56.591 55.803 -0.003 0.000 0.917 58 Q CB 0.210 28.951 28.738 0.005 0.000 0.997 58 Q HN 0.309 nan 8.270 nan 0.000 0.497 59 A N -0.673 122.141 122.820 -0.009 0.000 2.229 59 A HA 0.405 4.725 4.320 0.000 0.000 0.211 59 A C 1.573 179.135 177.584 -0.036 0.000 1.193 59 A CA 0.527 52.548 52.037 -0.028 0.000 0.879 59 A CB 0.292 19.287 19.000 -0.008 0.000 0.911 59 A HN 0.311 nan 8.150 nan 0.000 0.492 60 A N -0.772 122.035 122.820 -0.023 0.000 2.460 60 A HA 0.603 4.923 4.320 0.000 0.000 0.258 60 A C 1.166 178.734 177.584 -0.028 0.000 1.300 60 A CA 0.217 52.238 52.037 -0.027 0.000 0.913 60 A CB -0.312 18.677 19.000 -0.018 0.000 1.031 60 A HN 0.397 nan 8.150 nan 0.000 0.512 61 I N -3.138 117.415 120.570 -0.029 0.000 4.578 61 I HA 0.026 4.196 4.170 0.000 0.000 0.312 61 I C 1.937 178.035 176.117 -0.032 0.000 1.224 61 I CA 0.671 61.956 61.300 -0.025 0.000 1.318 61 I CB 0.518 38.508 38.000 -0.017 0.000 1.388 61 I HN 0.132 nan 8.210 nan 0.000 0.461 62 T N 0.039 114.568 114.554 -0.040 0.000 3.053 62 T HA 0.089 4.439 4.350 0.000 0.000 0.236 62 T C 0.799 175.454 174.700 -0.075 0.000 0.996 62 T CA 0.617 62.686 62.100 -0.051 0.000 1.185 62 T CB 0.145 68.984 68.868 -0.050 0.000 0.892 62 T HN 0.094 nan 8.240 nan 0.000 0.432 63 T N 3.271 117.773 114.554 -0.088 0.000 2.934 63 T HA 0.135 4.485 4.350 0.000 0.000 0.306 63 T C 0.052 174.688 174.700 -0.107 0.000 1.042 63 T CA 0.448 62.477 62.100 -0.118 0.000 1.145 63 T CB 0.517 69.300 68.868 -0.141 0.000 0.982 63 T HN 0.090 nan 8.240 nan 0.000 0.544 64 T N 5.897 120.384 114.554 -0.112 0.000 2.743 64 T HA 0.323 4.673 4.350 0.000 0.000 0.293 64 T C -2.075 172.543 174.700 -0.136 0.000 0.945 64 T CA -1.128 60.912 62.100 -0.100 0.000 1.030 64 T CB 0.662 69.488 68.868 -0.070 0.000 0.912 64 T HN 0.339 nan 8.240 nan 0.000 0.483 65 P HA 0.113 nan 4.420 nan 0.000 0.262 65 P C -0.037 177.165 177.300 -0.162 0.000 1.182 65 P CA 0.029 63.051 63.100 -0.130 0.000 0.761 65 P CB 0.493 32.137 31.700 -0.094 0.000 0.795 66 R N 2.029 122.407 120.500 -0.203 0.000 3.018 66 R HA 0.526 4.866 4.340 0.000 0.000 0.243 66 R C -0.088 176.099 176.300 -0.190 0.000 1.315 66 R CA -0.894 55.061 56.100 -0.242 0.000 1.039 66 R CB 0.675 30.741 30.300 -0.389 0.000 1.315 66 R HN 0.075 nan 8.270 nan 0.000 0.492 67 N N -0.831 117.754 118.700 -0.191 0.000 2.445 67 N HA 0.040 4.780 4.740 0.000 0.000 0.204 67 N C 0.480 175.913 175.510 -0.128 0.000 1.098 67 N CA 0.182 53.150 53.050 -0.137 0.000 0.859 67 N CB 0.069 38.489 38.487 -0.112 0.000 1.249 67 N HN 0.462 nan 8.380 nan 0.000 0.462 68 N N 1.385 119.983 118.700 -0.170 0.000 2.463 68 N HA 0.099 4.839 4.740 0.000 0.000 0.181 68 N C 1.213 176.650 175.510 -0.122 0.000 1.078 68 N CA -0.004 52.967 53.050 -0.132 0.000 0.902 68 N CB 0.540 38.929 38.487 -0.163 0.000 0.970 68 N HN 0.149 nan 8.380 nan 0.000 0.451 69 L N -0.731 120.376 121.223 -0.193 0.000 5.146 69 L HA -0.347 3.993 4.340 0.000 0.000 0.452 69 L C -0.267 176.527 176.870 -0.126 0.000 1.055 69 L CA 1.315 56.044 54.840 -0.184 0.000 0.960 69 L CB -0.406 41.608 42.059 -0.075 0.000 1.736 69 L HN 0.234 nan 8.230 nan 0.000 0.812 70 N N -0.969 117.682 118.700 -0.081 0.000 2.600 70 N HA 0.195 4.935 4.740 0.000 0.000 0.246 70 N C -2.677 172.846 175.510 0.021 0.000 1.454 70 N CA -0.437 52.670 53.050 0.094 0.000 1.120 70 N CB 0.603 39.212 38.487 0.203 0.000 1.478 70 N HN 0.114 nan 8.380 nan 0.000 0.541 71 P HA 0.214 nan 4.420 nan 0.000 0.269 71 P C 0.431 177.707 177.300 -0.039 0.000 1.215 71 P CA -0.136 62.852 63.100 -0.187 0.000 0.780 71 P CB 1.173 32.622 31.700 -0.419 0.000 0.898 72 R N 0.124 120.635 120.500 0.019 0.000 2.290 72 R HA 0.116 4.456 4.340 0.000 0.000 0.197 72 R C 0.789 177.177 176.300 0.147 0.000 0.913 72 R CA 0.362 56.526 56.100 0.107 0.000 1.040 72 R CB -0.182 30.150 30.300 0.053 0.000 0.992 72 R HN 0.412 nan 8.270 nan 0.000 0.500 73 S N 0.886 116.639 115.700 0.088 0.000 2.130 73 S HA 0.239 4.709 4.470 0.000 0.000 0.165 73 S C -0.996 173.676 174.600 0.121 0.000 1.677 73 S CA -0.769 57.500 58.200 0.116 0.000 1.227 73 S CB -0.073 63.159 63.200 0.054 0.000 1.115 73 S HN 0.140 nan 8.310 nan 0.000 0.452 74 W N 3.693 124.999 121.300 0.009 0.000 2.274 74 W HA 0.199 4.859 4.660 -0.000 0.000 0.345 74 W C -2.081 174.431 176.519 -0.012 0.000 1.265 74 W CA -0.821 56.520 57.345 -0.008 0.000 1.293 74 W CB -0.336 29.123 29.460 -0.002 0.000 1.175 74 W HN 0.393 nan 8.180 nan 0.000 0.577 75 P HA 0.096 nan 4.420 nan 0.000 0.272 75 P C 0.079 177.451 177.300 0.120 0.000 1.230 75 P CA 0.016 63.172 63.100 0.092 0.000 0.788 75 P CB 0.727 32.448 31.700 0.036 0.000 0.949 76 A N 1.454 124.320 122.820 0.078 0.000 2.259 76 A HA 0.264 4.584 4.320 0.000 0.000 0.208 76 A C 1.503 179.125 177.584 0.064 0.000 1.201 76 A CA 1.062 53.141 52.037 0.071 0.000 0.824 76 A CB -1.016 18.015 19.000 0.052 0.000 0.838 76 A HN 0.505 nan 8.150 nan 0.000 0.485 77 A N -1.157 121.700 122.820 0.062 0.000 2.430 77 A HA 0.573 4.893 4.320 0.000 0.000 0.243 77 A C 1.354 178.971 177.584 0.055 0.000 1.254 77 A CA 0.119 52.186 52.037 0.050 0.000 0.914 77 A CB 0.006 19.024 19.000 0.030 0.000 0.998 77 A HN 0.405 nan 8.150 nan 0.000 0.515 78 L N -1.350 119.921 121.223 0.079 0.000 2.666 78 L HA 0.195 4.535 4.340 0.000 0.000 0.184 78 L C 0.419 177.293 176.870 0.006 0.000 1.092 78 L CA -0.008 54.871 54.840 0.066 0.000 0.857 78 L CB -0.573 41.600 42.059 0.191 0.000 1.281 78 L HN -0.025 nan 8.230 nan 0.000 0.489 79 V N 1.355 121.300 119.914 0.052 0.000 2.752 79 V HA -0.198 3.922 4.120 0.000 0.000 0.306 79 V C -0.128 176.014 176.094 0.081 0.000 1.099 79 V CA 0.299 62.591 62.300 -0.014 0.000 1.240 79 V CB -0.527 31.309 31.823 0.022 0.000 0.887 79 V HN 0.055 nan 8.190 nan 0.000 0.499 80 Y N 4.359 124.627 120.300 -0.052 0.000 2.393 80 Y HA 0.310 4.860 4.550 0.000 0.000 0.338 80 Y C 0.708 176.591 175.900 -0.028 0.000 1.029 80 Y CA -1.021 57.057 58.100 -0.037 0.000 1.239 80 Y CB 0.736 39.167 38.460 -0.048 0.000 1.170 80 Y HN 0.670 nan 8.280 nan 0.000 0.515 81 Q N 2.937 122.816 119.800 0.132 0.000 2.325 81 Q HA 0.362 4.702 4.340 0.000 0.000 0.262 81 Q C -0.446 175.541 176.000 -0.023 0.000 0.968 81 Q CA -0.887 54.942 55.803 0.043 0.000 0.877 81 Q CB 1.695 30.458 28.738 0.041 0.000 1.253 81 Q HN 0.531 nan 8.270 nan 0.000 0.448 82 E N 1.340 121.523 120.200 -0.027 0.000 2.508 82 E HA -0.014 4.336 4.350 0.000 0.000 0.266 82 E C -0.519 176.050 176.600 -0.051 0.000 1.010 82 E CA 0.428 56.798 56.400 -0.051 0.000 0.955 82 E CB 0.394 30.075 29.700 -0.032 0.000 0.946 82 E HN 0.454 nan 8.360 nan 0.000 0.454 83 S N 2.983 118.645 115.700 -0.064 0.000 2.150 83 S HA 0.227 4.697 4.470 0.000 0.000 0.171 83 S C -2.315 172.260 174.600 -0.042 0.000 1.620 83 S CA -1.061 57.107 58.200 -0.052 0.000 1.190 83 S CB 0.620 63.779 63.200 -0.067 0.000 1.102 83 S HN 0.297 nan 8.310 nan 0.000 0.464 84 P HA 0.331 nan 4.420 nan 0.000 0.279 84 P C -0.503 176.784 177.300 -0.021 0.000 1.318 84 P CA -0.158 62.927 63.100 -0.025 0.000 0.819 84 P CB 0.449 32.137 31.700 -0.019 0.000 0.927 85 A N 6.019 128.826 122.820 -0.022 0.000 2.515 85 A HA 0.295 4.615 4.320 0.000 0.000 0.263 85 A C -1.771 175.804 177.584 -0.014 0.000 1.096 85 A CA -0.959 51.067 52.037 -0.018 0.000 0.769 85 A CB -0.925 18.064 19.000 -0.019 0.000 1.040 85 A HN 0.395 nan 8.150 nan 0.000 0.505 86 P HA 0.059 nan 4.420 nan 0.000 0.261 86 P C -0.182 177.112 177.300 -0.009 0.000 1.173 86 P CA 0.705 63.799 63.100 -0.010 0.000 0.760 86 P CB 0.295 31.989 31.700 -0.009 0.000 0.783 87 T N 3.104 117.653 114.554 -0.009 0.000 2.738 87 T HA 0.217 4.567 4.350 0.000 0.000 0.298 87 T C 0.141 174.837 174.700 -0.007 0.000 0.962 87 T CA -0.284 61.812 62.100 -0.008 0.000 0.972 87 T CB -0.137 68.727 68.868 -0.008 0.000 0.928 87 T HN 0.220 nan 8.240 nan 0.000 0.474 88 T N 4.505 119.055 114.554 -0.006 0.000 2.776 88 T HA 0.389 4.739 4.350 0.000 0.000 0.292 88 T C 0.744 175.441 174.700 -0.005 0.000 0.921 88 T CA -0.617 61.480 62.100 -0.005 0.000 1.038 88 T CB -0.293 68.572 68.868 -0.005 0.000 0.910 88 T HN 0.520 nan 8.240 nan 0.000 0.536 89 V N 1.668 121.579 119.914 -0.005 0.000 3.177 89 V HA 0.864 4.984 4.120 0.000 0.000 0.319 89 V C -0.052 176.039 176.094 -0.004 0.000 1.125 89 V CA -0.959 61.338 62.300 -0.005 0.000 1.029 89 V CB 1.539 33.359 31.823 -0.005 0.000 1.119 89 V HN 0.462 nan 8.190 nan 0.000 0.452 90 V N 0.989 120.901 119.914 -0.004 0.000 2.994 90 V HA 0.489 4.609 4.120 0.000 0.000 0.318 90 V C -0.444 175.646 176.094 -0.006 0.000 1.085 90 V CA -0.762 61.536 62.300 -0.004 0.000 0.998 90 V CB 1.806 33.629 31.823 -0.001 0.000 1.063 90 V HN 0.714 nan 8.190 nan 0.000 0.447 91 L N 3.584 124.802 121.223 -0.008 0.000 2.314 91 L HA 0.373 4.713 4.340 0.000 0.000 0.275 91 L C -2.271 174.590 176.870 -0.014 0.000 1.068 91 L CA -1.522 53.310 54.840 -0.013 0.000 0.894 91 L CB 0.267 42.316 42.059 -0.015 0.000 1.275 91 L HN 0.467 nan 8.230 nan 0.000 0.432 92 P HA 0.209 nan 4.420 nan 0.000 0.238 92 P C -0.236 177.048 177.300 -0.027 0.000 1.729 92 P CA 0.273 63.366 63.100 -0.011 0.000 1.055 92 P CB 0.064 31.760 31.700 -0.006 0.000 1.980 93 R N 1.027 121.503 120.500 -0.041 0.000 5.279 93 R HA 0.041 4.381 4.340 0.000 0.000 0.295 93 R C -1.442 174.810 176.300 -0.080 0.000 0.806 93 R CA -0.497 55.556 56.100 -0.078 0.000 1.394 93 R CB 0.284 30.538 30.300 -0.077 0.000 1.345 93 R HN 0.162 nan 8.270 nan 0.000 0.627 94 D N 1.282 121.621 120.400 -0.100 0.000 2.304 94 D HA 0.349 4.989 4.640 0.000 0.000 0.247 94 D C 0.419 176.661 176.300 -0.095 0.000 1.089 94 D CA 0.176 54.129 54.000 -0.078 0.000 0.910 94 D CB 1.755 42.522 40.800 -0.056 0.000 1.199 94 D HN 0.599 nan 8.370 nan 0.000 0.426 95 A N 2.576 125.358 122.820 -0.063 0.000 2.460 95 A HA 0.043 4.363 4.320 0.000 0.000 0.258 95 A C 1.119 178.676 177.584 -0.045 0.000 1.300 95 A CA 0.083 52.085 52.037 -0.058 0.000 0.913 95 A CB -0.152 18.824 19.000 -0.041 0.000 1.031 95 A HN 0.581 nan 8.150 nan 0.000 0.512 96 Q N -2.457 117.318 119.800 -0.041 0.000 2.179 96 Q HA 0.485 4.825 4.340 0.000 0.000 0.244 96 Q C 1.189 177.182 176.000 -0.010 0.000 0.808 96 Q CA 0.862 56.654 55.803 -0.020 0.000 0.955 96 Q CB 0.168 28.901 28.738 -0.007 0.000 1.141 96 Q HN 0.268 nan 8.270 nan 0.000 0.485 97 A N 0.683 123.484 122.820 -0.032 0.000 2.140 97 A HA 0.158 4.478 4.320 0.000 0.000 0.209 97 A C 1.605 179.161 177.584 -0.048 0.000 1.181 97 A CA 0.424 52.465 52.037 0.006 0.000 0.824 97 A CB 0.097 19.122 19.000 0.042 0.000 0.879 97 A HN 0.366 nan 8.150 nan 0.000 0.480 98 E N 0.105 120.210 120.200 -0.158 0.000 2.250 98 E HA -0.050 4.300 4.350 0.000 0.000 0.192 98 E C 1.879 178.443 176.600 -0.060 0.000 0.986 98 E CA 1.074 57.367 56.400 -0.178 0.000 0.849 98 E CB 0.074 29.630 29.700 -0.240 0.000 0.797 98 E HN 0.557 nan 8.360 nan 0.000 0.482 99 V N -1.113 118.777 119.914 -0.040 0.000 2.871 99 V HA -0.111 4.009 4.120 0.000 0.000 0.256 99 V C 1.748 177.845 176.094 0.006 0.000 1.082 99 V CA 1.178 63.468 62.300 -0.016 0.000 1.105 99 V CB -0.250 31.563 31.823 -0.016 0.000 0.713 99 V HN 0.107 nan 8.190 nan 0.000 0.473 100 Q N -1.013 118.800 119.800 0.021 0.000 2.408 100 Q HA 0.200 4.540 4.340 0.000 0.000 0.205 100 Q C 1.910 177.944 176.000 0.057 0.000 0.919 100 Q CA 0.591 56.416 55.803 0.037 0.000 0.932 100 Q CB 0.341 29.105 28.738 0.043 0.000 1.058 100 Q HN 0.534 nan 8.270 nan 0.000 0.517 101 M N -0.821 118.824 119.600 0.076 0.000 2.412 101 M HA 0.012 4.492 4.480 0.000 0.000 0.263 101 M C 2.018 178.360 176.300 0.070 0.000 1.122 101 M CA 1.203 56.568 55.300 0.108 0.000 1.179 101 M CB -0.843 31.889 32.600 0.220 0.000 1.335 101 M HN -0.013 nan 8.290 nan 0.000 0.465 102 T N 1.384 115.966 114.554 0.047 0.000 2.746 102 T HA -0.106 4.244 4.350 0.000 0.000 0.267 102 T C 1.585 176.299 174.700 0.023 0.000 1.039 102 T CA 1.444 63.562 62.100 0.030 0.000 1.142 102 T CB -0.275 68.600 68.868 0.011 0.000 0.866 102 T HN 0.243 nan 8.240 nan 0.000 0.444 103 N N 1.019 119.731 118.700 0.020 0.000 2.453 103 N HA 0.046 4.786 4.740 0.000 0.000 0.183 103 N C 2.127 177.648 175.510 0.018 0.000 1.041 103 N CA 1.066 54.126 53.050 0.016 0.000 0.900 103 N CB -0.382 38.113 38.487 0.012 0.000 0.961 103 N HN 0.549 nan 8.380 nan 0.000 0.443 104 S N -0.956 114.759 115.700 0.025 0.000 2.377 104 S HA 0.296 4.766 4.470 0.000 0.000 0.223 104 S C 1.602 176.214 174.600 0.020 0.000 1.030 104 S CA 1.428 59.642 58.200 0.023 0.000 0.970 104 S CB -0.020 63.198 63.200 0.030 0.000 0.830 104 S HN 0.345 nan 8.310 nan 0.000 0.473 105 G N -1.125 107.689 108.800 0.024 0.000 2.367 105 G HA2 0.302 4.262 3.960 0.000 0.000 0.181 105 G HA3 0.302 4.262 3.960 0.000 0.000 0.181 105 G C 0.218 175.132 174.900 0.023 0.000 1.000 105 G CA 0.079 45.191 45.100 0.020 0.000 0.693 105 G HN 1.384 nan 8.290 nan 0.000 0.480 106 A N 1.184 124.022 122.820 0.031 0.000 2.310 106 A HA 0.670 4.990 4.320 0.000 0.000 0.300 106 A C 0.519 178.134 177.584 0.051 0.000 1.269 106 A CA -0.028 52.030 52.037 0.035 0.000 0.909 106 A CB 0.176 19.195 19.000 0.032 0.000 1.144 106 A HN 0.436 nan 8.150 nan 0.000 0.540 107 Q N 1.189 121.014 119.800 0.042 0.000 2.311 107 Q HA 0.324 4.664 4.340 0.000 0.000 0.272 107 Q C -0.396 175.649 176.000 0.074 0.000 1.012 107 Q CA -0.171 55.661 55.803 0.049 0.000 0.891 107 Q CB 0.662 29.420 28.738 0.033 0.000 1.201 107 Q HN 0.709 nan 8.270 nan 0.000 0.391 108 L N -0.339 120.944 121.223 0.100 0.000 2.375 108 L HA 0.849 5.189 4.340 0.000 0.000 0.268 108 L C -0.463 176.476 176.870 0.114 0.000 1.058 108 L CA -0.765 54.174 54.840 0.165 0.000 0.803 108 L CB 1.148 43.348 42.059 0.236 0.000 1.212 108 L HN 0.487 nan 8.230 nan 0.000 0.451 109 A N 1.089 123.990 122.820 0.136 0.000 2.545 109 A HA 0.744 5.064 4.320 0.000 0.000 0.300 109 A C 0.333 177.976 177.584 0.098 0.000 1.252 109 A CA -0.101 51.988 52.037 0.086 0.000 0.753 109 A CB -0.070 18.966 19.000 0.059 0.000 1.144 109 A HN 1.095 nan 8.150 nan 0.000 0.457 160 P HA 0.289 nan 4.420 nan 0.000 0.231 160 P C 0.018 177.480 177.300 0.271 0.000 1.168 160 P CA 1.026 64.283 63.100 0.262 0.000 0.779 160 P CB 0.579 32.462 31.700 0.305 0.000 0.844 161 S N -3.800 111.972 115.700 0.120 0.000 2.524 161 S HA -0.218 4.252 4.470 0.000 0.000 0.254 161 S C 1.037 175.587 174.600 -0.083 0.000 1.258 161 S CA 0.804 58.988 58.200 -0.027 0.000 1.448 161 S CB -1.900 61.220 63.200 -0.134 0.000 1.806 161 S HN 0.124 nan 8.310 nan 0.000 0.630 162 F N 1.359 121.309 119.950 -0.001 0.000 2.049 162 F HA 0.200 4.727 4.527 0.000 0.000 0.288 162 F C 1.741 177.540 175.800 -0.001 0.000 1.141 162 F CA 1.459 59.458 58.000 -0.001 0.000 1.165 162 F CB -0.370 38.630 39.000 -0.001 0.000 1.012 162 F HN 0.164 nan 8.300 nan 0.000 0.475 163 T N 0.530 115.219 114.554 0.225 0.000 2.885 163 T HA 0.289 4.639 4.350 0.000 0.000 0.285 163 T C -1.903 172.843 174.700 0.077 0.000 1.019 163 T CA -1.025 61.143 62.100 0.113 0.000 1.010 163 T CB 1.925 70.845 68.868 0.087 0.000 1.022 163 T HN -0.188 nan 8.240 nan 0.000 0.466 164 P HA 0.166 nan 4.420 nan 0.000 0.231 164 P C 0.394 177.711 177.300 0.028 0.000 1.168 164 P CA 0.241 63.361 63.100 0.034 0.000 0.779 164 P CB 0.352 32.066 31.700 0.023 0.000 0.844 165 R N 0.506 121.024 120.500 0.028 0.000 2.694 165 R HA 0.243 4.583 4.340 0.000 0.000 0.268 165 R C 0.373 176.684 176.300 0.018 0.000 1.061 165 R CA 0.263 56.375 56.100 0.020 0.000 1.133 165 R CB 0.288 30.598 30.300 0.017 0.000 1.020 165 R HN 0.167 nan 8.270 nan 0.000 0.475 166 Q N 0.621 120.428 119.800 0.012 0.000 2.337 166 Q HA 0.461 4.801 4.340 0.000 0.000 0.270 166 Q C -1.602 174.400 176.000 0.003 0.000 1.043 166 Q CA -0.520 55.289 55.803 0.009 0.000 0.794 166 Q CB 2.176 30.919 28.738 0.009 0.000 1.281 166 Q HN 0.744 nan 8.270 nan 0.000 0.446 167 A N 4.674 127.494 122.820 -0.000 0.000 2.309 167 A HA 0.741 5.061 4.320 0.000 0.000 0.298 167 A C -0.750 176.832 177.584 -0.003 0.000 1.165 167 A CA -0.357 51.678 52.037 -0.003 0.000 0.821 167 A CB 0.426 19.421 19.000 -0.008 0.000 1.102 167 A HN 0.762 nan 8.150 nan 0.000 0.500 168 I N 2.530 123.098 120.570 -0.003 0.000 2.586 168 I HA 0.376 4.546 4.170 0.000 0.000 0.288 168 I C -1.183 174.931 176.117 -0.004 0.000 1.147 168 I CA -0.403 60.895 61.300 -0.003 0.000 1.047 168 I CB 1.983 39.981 38.000 -0.002 0.000 1.244 168 I HN 0.693 nan 8.210 nan 0.000 0.429 169 L N 5.265 126.485 121.223 -0.005 0.000 2.436 169 L HA 0.682 5.022 4.340 0.000 0.000 0.268 169 L C -0.476 176.391 176.870 -0.005 0.000 0.974 169 L CA 0.118 54.955 54.840 -0.005 0.000 0.826 169 L CB 2.296 44.352 42.059 -0.006 0.000 1.291 169 L HN 0.498 nan 8.230 nan 0.000 0.406 170 T N 4.339 118.890 114.554 -0.005 0.000 2.828 170 T HA 0.570 4.920 4.350 0.000 0.000 0.290 170 T C -0.288 174.409 174.700 -0.005 0.000 1.019 170 T CA -0.248 61.849 62.100 -0.005 0.000 1.031 170 T CB 0.822 69.687 68.868 -0.005 0.000 1.001 170 T HN 0.540 nan 8.240 nan 0.000 0.531 171 L N 1.824 123.044 121.223 -0.006 0.000 2.491 171 L HA 0.291 4.631 4.340 0.000 0.000 0.267 171 L C -0.135 176.731 176.870 -0.006 0.000 0.971 171 L CA -0.656 54.181 54.840 -0.006 0.000 0.857 171 L CB 1.877 43.932 42.059 -0.006 0.000 1.226 171 L HN 0.616 nan 8.230 nan 0.000 0.408 172 Q N 1.927 121.724 119.800 -0.005 0.000 2.359 172 Q HA 0.076 4.416 4.340 0.000 0.000 0.249 172 Q C 0.780 176.777 176.000 -0.006 0.000 1.181 172 Q CA -0.147 55.653 55.803 -0.006 0.000 0.897 172 Q CB 0.855 29.590 28.738 -0.004 0.000 1.424 172 Q HN 0.579 nan 8.270 nan 0.000 0.478 173 T N 0.141 114.690 114.554 -0.007 0.000 2.915 173 T HA -0.064 4.286 4.350 0.000 0.000 0.269 173 T C 0.677 175.373 174.700 -0.007 0.000 1.071 173 T CA 0.436 62.532 62.100 -0.008 0.000 1.132 173 T CB 0.220 69.083 68.868 -0.009 0.000 0.878 173 T HN 0.390 nan 8.240 nan 0.000 0.479 174 S N 2.895 118.590 115.700 -0.008 0.000 2.544 174 S HA 0.179 4.649 4.470 0.000 0.000 0.290 174 S C 0.711 175.309 174.600 -0.003 0.000 1.276 174 S CA -0.646 57.550 58.200 -0.007 0.000 1.075 174 S CB 0.314 63.510 63.200 -0.007 0.000 0.849 174 S HN 0.624 nan 8.310 nan 0.000 0.494 175 S N 3.504 119.203 115.700 -0.002 0.000 2.566 175 S HA 0.094 4.564 4.470 0.000 0.000 0.280 175 S C 1.299 175.901 174.600 0.003 0.000 1.343 175 S CA -0.629 57.571 58.200 0.001 0.000 1.036 175 S CB 0.564 63.766 63.200 0.003 0.000 0.866 175 S HN 0.590 nan 8.310 nan 0.000 0.526 176 S N 1.440 117.142 115.700 0.003 0.000 2.361 176 S HA -0.043 4.427 4.470 0.000 0.000 0.214 176 S C 0.587 175.191 174.600 0.007 0.000 1.034 176 S CA 0.882 59.084 58.200 0.004 0.000 1.025 176 S CB -0.417 62.785 63.200 0.004 0.000 0.996 176 S HN 0.791 nan 8.310 nan 0.000 0.422 177 E N 2.291 122.496 120.200 0.009 0.000 2.115 177 E HA 0.381 4.731 4.350 0.000 0.000 0.282 177 E C -2.564 174.045 176.600 0.015 0.000 0.987 177 E CA -2.177 54.230 56.400 0.012 0.000 0.797 177 E CB 0.537 30.244 29.700 0.012 0.000 1.086 177 E HN 0.191 nan 8.360 nan 0.000 0.397 178 P HA -0.005 nan 4.420 nan 0.000 0.265 178 P C 0.123 177.440 177.300 0.027 0.000 1.187 178 P CA 0.088 63.203 63.100 0.024 0.000 0.766 178 P CB 0.569 32.287 31.700 0.029 0.000 0.820 179 R N 1.983 122.500 120.500 0.028 0.000 2.643 179 R HA 0.332 4.672 4.340 0.000 0.000 0.270 179 R C -0.506 175.819 176.300 0.041 0.000 1.061 179 R CA 0.077 56.195 56.100 0.030 0.000 1.107 179 R CB 0.232 30.547 30.300 0.024 0.000 0.999 179 R HN 0.633 nan 8.270 nan 0.000 0.460 180 S N 1.991 117.718 115.700 0.045 0.000 2.779 180 S HA 0.685 5.155 4.470 0.000 0.000 0.293 180 S C -0.242 174.402 174.600 0.074 0.000 1.150 180 S CA -0.235 58.004 58.200 0.066 0.000 1.057 180 S CB 1.909 65.147 63.200 0.064 0.000 1.021 180 S HN 0.895 nan 8.310 nan 0.000 0.485 181 G N 2.050 110.904 108.800 0.090 0.000 2.818 181 G HA2 0.688 4.648 3.960 0.000 0.000 0.109 181 G HA3 0.688 4.648 3.960 0.000 0.000 0.109 181 G C 0.065 175.032 174.900 0.111 0.000 1.206 181 G CA 0.017 45.176 45.100 0.099 0.000 1.243 181 G HN 1.060 nan 8.290 nan 0.000 0.609 182 G N -0.721 108.105 108.800 0.043 0.000 2.557 182 G HA2 0.557 4.517 3.960 0.000 0.000 0.292 182 G HA3 0.557 4.517 3.960 0.000 0.000 0.292 182 G C -0.196 174.581 174.900 -0.204 0.000 1.237 182 G CA -0.607 44.471 45.100 -0.035 0.000 0.978 182 G HN 0.549 nan 8.290 nan 0.000 0.498 183 I N -0.236 120.160 120.570 -0.290 0.000 2.934 183 I HA 0.396 4.566 4.170 0.000 0.000 0.315 183 I C 1.438 177.523 176.117 -0.053 0.000 0.997 183 I CA -0.482 60.643 61.300 -0.292 0.000 1.184 183 I CB 1.564 39.319 38.000 -0.407 0.000 1.400 183 I HN 0.592 nan 8.210 nan 0.000 0.549 184 G N 1.008 109.766 108.800 -0.070 0.000 2.582 184 G HA2 0.225 4.185 3.960 0.000 0.000 0.232 184 G HA3 0.225 4.185 3.960 0.000 0.000 0.232 184 G C 0.591 175.369 174.900 -0.204 0.000 1.458 184 G CA 0.021 45.094 45.100 -0.045 0.000 1.062 184 G HN 0.580 nan 8.290 nan 0.000 0.566 185 T N 0.287 114.699 114.554 -0.237 0.000 2.925 185 T HA 0.014 4.364 4.350 0.000 0.000 0.245 185 T C 2.525 177.114 174.700 -0.185 0.000 1.025 185 T CA 0.981 62.833 62.100 -0.415 0.000 1.149 185 T CB -0.362 68.350 68.868 -0.261 0.000 0.866 185 T HN 0.272 nan 8.240 nan 0.000 0.437 186 L N 0.984 122.158 121.223 -0.083 0.000 2.056 186 L HA -0.025 4.315 4.340 0.000 0.000 0.207 186 L C 2.775 179.634 176.870 -0.018 0.000 1.078 186 L CA 1.403 56.227 54.840 -0.026 0.000 0.749 186 L CB -0.842 41.223 42.059 0.010 0.000 0.901 186 L HN 0.226 nan 8.230 nan 0.000 0.433 187 Q N -0.038 119.745 119.800 -0.028 0.000 2.224 187 Q HA -0.198 4.142 4.340 0.000 0.000 0.203 187 Q C 2.125 178.077 176.000 -0.080 0.000 0.970 187 Q CA 1.318 57.068 55.803 -0.089 0.000 0.865 187 Q CB -0.060 28.586 28.738 -0.152 0.000 0.922 187 Q HN 0.476 nan 8.270 nan 0.000 0.445 188 F N 0.138 119.972 119.950 -0.192 0.000 2.325 188 F HA -0.025 4.502 4.527 0.000 0.000 0.299 188 F C 1.459 177.218 175.800 -0.068 0.000 1.090 188 F CA 0.854 58.775 58.000 -0.131 0.000 1.392 188 F CB 0.183 39.023 39.000 -0.266 0.000 1.053 188 F HN 0.049 nan 8.300 nan 0.000 0.521 189 I N -0.248 120.307 120.570 -0.025 0.000 2.617 189 I HA -0.175 3.995 4.170 0.000 0.000 0.256 189 I C 1.826 177.887 176.117 -0.093 0.000 1.167 189 I CA 1.111 62.381 61.300 -0.049 0.000 1.469 189 I CB -0.409 37.592 38.000 0.001 0.000 1.098 189 I HN 0.152 nan 8.210 nan 0.000 0.436 190 E N 0.337 120.476 120.200 -0.102 0.000 2.190 190 E HA 0.038 4.388 4.350 0.000 0.000 0.191 190 E C 0.738 177.250 176.600 -0.145 0.000 0.978 190 E CA 0.413 56.752 56.400 -0.102 0.000 0.839 190 E CB 0.328 29.974 29.700 -0.091 0.000 0.787 190 E HN 0.470 nan 8.360 nan 0.000 0.473 191 E N -0.404 119.677 120.200 -0.199 0.000 2.285 191 E HA 0.217 4.567 4.350 0.000 0.000 0.254 191 E C -0.754 175.665 176.600 -0.302 0.000 1.011 191 E CA -0.747 55.510 56.400 -0.238 0.000 0.873 191 E CB 0.864 30.430 29.700 -0.224 0.000 1.229 191 E HN -0.095 nan 8.360 nan 0.000 0.422 192 F N -0.441 119.242 119.950 -0.444 0.000 3.074 192 F HA -0.196 4.331 4.527 0.000 0.000 0.287 192 F C -0.261 175.155 175.800 -0.641 0.000 0.932 192 F CA 0.017 57.563 58.000 -0.756 0.000 0.995 192 F CB -1.716 36.662 39.000 -1.036 0.000 0.966 192 F HN 0.056 nan 8.300 nan 0.000 0.721 193 V N 1.184 120.975 119.914 -0.205 0.000 2.637 193 V HA 0.111 4.231 4.120 0.000 0.000 0.296 193 V C -1.488 174.682 176.094 0.127 0.000 1.046 193 V CA -1.176 61.102 62.300 -0.037 0.000 1.066 193 V CB 0.599 32.407 31.823 -0.026 0.000 0.968 193 V HN -0.042 nan 8.190 nan 0.000 0.483 194 P HA 0.102 nan 4.420 nan 0.000 0.263 194 P C -0.410 177.079 177.300 0.314 0.000 1.345 194 P CA 0.384 63.753 63.100 0.449 0.000 1.119 194 P CB -0.008 31.904 31.700 0.353 0.000 1.363 195 S N 1.979 117.877 115.700 0.330 0.000 2.513 195 S HA 0.252 4.722 4.470 0.000 0.000 0.276 195 S C 0.605 175.368 174.600 0.270 0.000 1.254 195 S CA -0.774 57.575 58.200 0.247 0.000 1.053 195 S CB 0.512 63.832 63.200 0.201 0.000 0.958 195 S HN 0.250 nan 8.310 nan 0.000 0.491 196 V N 2.919 123.001 119.914 0.280 0.000 2.740 196 V HA 0.081 4.201 4.120 0.000 0.000 0.303 196 V C 0.718 177.086 176.094 0.457 0.000 1.054 196 V CA 0.011 62.495 62.300 0.308 0.000 1.106 196 V CB -0.349 31.615 31.823 0.234 0.000 0.957 196 V HN 0.995 nan 8.190 nan 0.000 0.486 197 Y N 1.782 122.212 120.300 0.216 0.000 2.397 197 Y HA 0.035 4.585 4.550 0.000 0.000 0.292 197 Y C 1.686 177.771 175.900 0.309 0.000 1.115 197 Y CA 0.733 58.928 58.100 0.158 0.000 1.208 197 Y CB 0.189 38.645 38.460 -0.007 0.000 1.046 197 Y HN 0.772 nan 8.280 nan 0.000 0.552 198 F N -1.160 118.876 119.950 0.145 0.000 2.612 198 F HA -0.387 4.140 4.527 0.000 0.000 0.593 198 F C 0.222 176.019 175.800 -0.004 0.000 0.503 198 F CA 1.441 59.472 58.000 0.053 0.000 0.825 198 F CB -1.127 37.893 39.000 0.034 0.000 1.657 198 F HN 0.083 nan 8.300 nan 0.000 0.258 199 N N 1.427 120.175 118.700 0.081 0.000 2.841 199 N HA 0.199 4.939 4.740 0.000 0.000 0.257 199 N C -2.727 172.703 175.510 -0.134 0.000 1.396 199 N CA -1.055 51.961 53.050 -0.056 0.000 0.823 199 N CB 1.139 39.550 38.487 -0.126 0.000 1.162 199 N HN -0.083 nan 8.380 nan 0.000 0.503 200 P HA -0.090 nan 4.420 nan 0.000 0.247 200 P C -0.336 177.093 177.300 0.216 0.000 1.147 200 P CA 0.320 63.511 63.100 0.152 0.000 0.964 200 P CB -0.772 31.026 31.700 0.163 0.000 0.944 201 F N 0.218 120.160 119.950 -0.013 0.000 2.891 201 F HA -0.225 4.302 4.527 0.000 0.000 0.272 201 F C -0.059 175.721 175.800 -0.033 0.000 1.004 201 F CA 0.957 58.960 58.000 0.005 0.000 0.938 201 F CB -2.211 36.826 39.000 0.062 0.000 0.939 201 F HN 0.191 nan 8.300 nan 0.000 0.833 202 S N 0.228 115.918 115.700 -0.017 0.000 2.552 202 S HA 0.887 5.357 4.470 0.000 0.000 0.314 202 S C 0.456 175.026 174.600 -0.050 0.000 1.099 202 S CA -0.396 57.796 58.200 -0.014 0.000 1.070 202 S CB 1.951 65.133 63.200 -0.031 0.000 0.998 202 S HN 1.165 nan 8.310 nan 0.000 0.474 203 G N 3.123 111.911 108.800 -0.020 0.000 2.250 203 G HA2 0.164 4.124 3.960 0.000 0.000 0.252 203 G HA3 0.164 4.124 3.960 0.000 0.000 0.252 203 G C -3.188 171.681 174.900 -0.052 0.000 1.325 203 G CA -0.835 44.241 45.100 -0.040 0.000 1.091 203 G HN 0.655 nan 8.290 nan 0.000 0.476 204 P HA 0.462 nan 4.420 nan 0.000 0.278 204 P C -2.026 175.115 177.300 -0.264 0.000 1.258 204 P CA -1.183 61.824 63.100 -0.154 0.000 0.811 204 P CB 1.374 32.964 31.700 -0.184 0.000 1.063 205 P HA -0.033 nan 4.420 nan 0.000 0.237 205 P C 1.334 177.995 177.300 -1.065 0.000 1.178 205 P CA 0.755 63.494 63.100 -0.603 0.000 0.766 205 P CB -0.163 31.364 31.700 -0.289 0.000 0.876 206 G N 0.278 108.692 108.800 -0.643 0.000 2.505 206 G HA2 -0.145 3.815 3.960 0.000 0.000 0.214 206 G HA3 -0.145 3.815 3.960 0.000 0.000 0.214 206 G C 0.114 174.762 174.900 -0.420 0.000 1.237 206 G CA 0.288 45.059 45.100 -0.548 0.000 0.802 206 G HN 0.387 nan 8.290 nan 0.000 0.549 207 H N 0.240 119.211 119.070 -0.166 0.000 2.787 207 H HA 0.471 5.027 4.556 0.000 0.000 0.275 207 H C -1.003 174.420 175.328 0.158 0.000 1.183 207 H CA -1.015 55.063 56.048 0.050 0.000 1.290 207 H CB 0.395 30.179 29.762 0.037 0.000 1.438 207 H HN 0.437 nan 8.280 nan 0.000 0.487 208 Y N 0.816 121.198 120.300 0.137 0.000 2.562 208 Y HA 0.328 4.878 4.550 0.000 0.000 0.345 208 Y C -2.471 173.477 175.900 0.079 0.000 1.045 208 Y CA -4.076 54.067 58.100 0.070 0.000 1.028 208 Y CB 0.286 38.797 38.460 0.084 0.000 1.297 208 Y HN 0.270 nan 8.280 nan 0.000 0.463 209 P HA -0.383 nan 4.420 nan 0.000 0.227 209 P C 0.488 177.863 177.300 0.125 0.000 0.926 209 P CA 3.156 66.244 63.100 -0.019 0.000 1.077 209 P CB 0.223 31.688 31.700 -0.392 0.000 0.699 210 D N -3.104 117.169 120.400 -0.210 0.000 4.528 210 D HA -0.261 4.379 4.640 0.000 0.000 0.253 210 D C 1.383 177.493 176.300 -0.317 0.000 0.519 210 D CA 2.191 55.928 54.000 -0.438 0.000 1.128 210 D CB -1.781 38.797 40.800 -0.371 0.000 0.662 210 D HN 0.347 nan 8.370 nan 0.000 0.364 211 Q N -0.180 119.533 119.800 -0.145 0.000 2.632 211 Q HA -0.127 4.213 4.340 0.000 0.000 0.220 211 Q C 1.434 177.357 176.000 -0.128 0.000 0.980 211 Q CA 0.738 56.540 55.803 -0.002 0.000 0.934 211 Q CB -0.433 28.339 28.738 0.056 0.000 0.979 211 Q HN 0.533 nan 8.270 nan 0.000 0.557 212 F N 0.303 120.169 119.950 -0.141 0.000 2.668 212 F HA 0.289 4.816 4.527 0.000 0.000 0.297 212 F C 0.548 176.264 175.800 -0.139 0.000 1.124 212 F CA -0.189 57.666 58.000 -0.241 0.000 1.353 212 F CB 0.572 39.319 39.000 -0.420 0.000 0.992 212 F HN -0.077 nan 8.300 nan 0.000 0.524 213 I N 2.454 123.049 120.570 0.041 0.000 2.378 213 I HA 0.222 4.392 4.170 0.000 0.000 0.291 213 I C -1.242 174.921 176.117 0.077 0.000 0.992 213 I CA -2.044 59.290 61.300 0.056 0.000 1.154 213 I CB 1.727 39.742 38.000 0.026 0.000 1.315 213 I HN -0.181 nan 8.210 nan 0.000 0.448 214 P HA -0.154 nan 4.420 nan 0.000 0.220 214 P C -0.347 176.987 177.300 0.056 0.000 1.144 214 P CA 1.379 64.504 63.100 0.041 0.000 0.800 214 P CB 0.060 31.771 31.700 0.020 0.000 0.772 215 N N -0.002 118.746 118.700 0.080 0.000 2.626 215 N HA 0.365 5.105 4.740 0.000 0.000 0.249 215 N C -1.167 174.465 175.510 0.202 0.000 1.021 215 N CA -0.345 52.759 53.050 0.090 0.000 0.886 215 N CB 1.137 39.648 38.487 0.041 0.000 1.149 215 N HN 0.016 nan 8.380 nan 0.000 0.517 216 F N 0.982 120.934 119.950 0.003 0.000 2.775 216 F HA 0.195 4.722 4.527 0.000 0.000 0.339 216 F C -1.515 174.295 175.800 0.018 0.000 1.159 216 F CA -0.745 57.262 58.000 0.011 0.000 1.145 216 F CB 1.091 40.098 39.000 0.012 0.000 1.408 216 F HN 0.099 nan 8.300 nan 0.000 0.597 217 D N 3.717 123.729 120.400 -0.647 0.000 2.339 217 D HA 0.531 5.171 4.640 0.000 0.000 0.245 217 D C 0.923 176.675 176.300 -0.913 0.000 1.115 217 D CA 0.859 54.518 54.000 -0.569 0.000 0.917 217 D CB 1.771 42.380 40.800 -0.317 0.000 1.192 217 D HN 0.664 nan 8.370 nan 0.000 0.428 218 A N 1.229 123.785 122.820 -0.440 0.000 2.216 218 A HA 0.174 4.494 4.320 0.000 0.000 0.214 218 A C 0.359 177.808 177.584 -0.225 0.000 1.160 218 A CA 0.755 52.622 52.037 -0.284 0.000 0.725 218 A CB -0.560 18.374 19.000 -0.111 0.000 0.784 218 A HN 0.396 nan 8.150 nan 0.000 0.472 219 V N -5.445 114.311 119.914 -0.263 0.000 2.932 219 V HA 0.712 4.832 4.120 0.000 0.000 0.307 219 V C -0.568 175.455 176.094 -0.118 0.000 1.147 219 V CA -1.154 61.070 62.300 -0.126 0.000 0.951 219 V CB 1.255 33.038 31.823 -0.066 0.000 1.031 219 V HN 0.450 nan 8.190 nan 0.000 0.426 220 K N 0.997 121.384 120.400 -0.022 0.000 1.410 220 K HA -0.112 4.208 4.320 0.000 0.000 0.826 220 K C -0.758 175.883 176.600 0.068 0.000 2.096 220 K CA 0.564 56.862 56.287 0.018 0.000 1.397 220 K CB -0.692 31.803 32.500 -0.008 0.000 2.634 220 K HN 0.986 nan 8.250 nan 0.000 0.232 221 D N 0.258 120.713 120.400 0.090 0.000 2.478 221 D HA 0.205 4.845 4.640 0.000 0.000 0.269 221 D C -0.218 176.158 176.300 0.127 0.000 1.232 221 D CA -0.268 53.824 54.000 0.153 0.000 1.059 221 D CB 0.544 41.417 40.800 0.121 0.000 1.104 221 D HN 0.371 nan 8.370 nan 0.000 0.566 222 S N -0.331 115.470 115.700 0.167 0.000 2.593 222 S HA 0.218 4.688 4.470 0.000 0.000 0.300 222 S C 0.188 174.827 174.600 0.065 0.000 1.267 222 S CA -0.205 58.075 58.200 0.133 0.000 1.065 222 S CB 0.361 63.632 63.200 0.118 0.000 0.807 222 S HN 0.490 nan 8.310 nan 0.000 0.499 223 A N 2.844 125.685 122.820 0.036 0.000 3.219 223 A HA 0.285 4.604 4.320 0.000 0.000 0.314 223 A C -0.061 177.532 177.584 0.014 0.000 1.081 223 A CA -0.638 51.408 52.037 0.015 0.000 0.995 223 A CB 0.020 19.013 19.000 -0.011 0.000 1.067 223 A HN 0.715 nan 8.150 nan 0.000 0.533 224 D N 0.626 121.040 120.400 0.024 0.000 2.389 224 D HA 0.380 5.020 4.640 0.000 0.000 0.247 224 D C 1.187 177.506 176.300 0.032 0.000 1.128 224 D CA 1.096 55.103 54.000 0.011 0.000 0.884 224 D CB 1.629 42.436 40.800 0.013 0.000 1.194 224 D HN 0.248 nan 8.370 nan 0.000 0.441 225 G N 2.948 111.763 108.800 0.026 0.000 2.558 225 G HA2 0.033 3.993 3.960 0.000 0.000 0.218 225 G HA3 0.033 3.993 3.960 0.000 0.000 0.218 225 G C 0.167 175.166 174.900 0.166 0.000 1.567 225 G CA 0.164 45.304 45.100 0.067 0.000 0.950 225 G HN 0.734 nan 8.290 nan 0.000 0.517 226 Y N 0.000 120.303 120.300 0.006 0.000 2.660 226 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 226 Y CA 0.000 58.103 58.100 0.005 0.000 1.940 226 Y CB 0.000 38.464 38.460 0.007 0.000 1.050 226 Y HN 0.000 nan 8.280 nan 0.000 0.758