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 3m1n_1_B DATA FIRST_RESID 23 DATA SEQUENCE IIGPGRGFGK RRHPKKLTPL AYKQFIPNVA EKTLGASGRY EGKISRNSER DATA SEQUENCE FKELTPNYNP DIIFKDEENT GADRLMTQRC KDKLNALAIS VMNQWPGVKL DATA SEQUENCE RVTEGWDEDG HHSEESLHYE GRAVDITTSD RDRSKYGMLA RLAVEAGFDW DATA SEQUENCE VYYESKAHIH CSVKAENS 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 23 I HA 0.000 nan 4.170 nan 0.000 0.288 23 I C 0.000 176.128 176.117 0.018 0.000 1.063 23 I CA 0.000 61.310 61.300 0.017 0.000 1.566 23 I CB 0.000 38.014 38.000 0.023 0.000 1.214 24 I N 1.532 122.111 120.570 0.015 0.000 2.892 24 I HA 0.633 4.805 4.170 0.002 0.000 0.287 24 I C 0.966 177.094 176.117 0.017 0.000 1.205 24 I CA 0.192 61.500 61.300 0.012 0.000 1.409 24 I CB 0.259 38.264 38.000 0.008 0.000 1.367 24 I HN 0.804 nan 8.210 nan 0.000 0.597 25 G N 3.302 112.106 108.800 0.007 0.000 2.651 25 G HA2 0.369 4.331 3.960 0.002 0.000 0.260 25 G HA3 0.369 4.331 3.960 0.002 0.000 0.260 25 G C -1.039 173.859 174.900 -0.003 0.000 1.216 25 G CA -0.835 44.267 45.100 0.003 0.000 0.913 25 G HN 0.762 nan 8.290 nan 0.000 0.535 26 P HA 0.165 nan 4.420 nan 0.000 0.225 26 P C 0.845 178.204 177.300 0.098 0.000 1.156 26 P CA 1.278 64.337 63.100 -0.069 0.000 0.787 26 P CB 0.140 31.674 31.700 -0.278 0.000 0.802 27 G N 0.219 109.115 108.800 0.159 0.000 2.497 27 G HA2 -0.092 3.869 3.960 0.002 0.000 0.686 27 G HA3 -0.092 3.869 3.960 0.002 0.000 0.686 27 G C -0.942 174.091 174.900 0.223 0.000 1.288 27 G CA -0.606 44.605 45.100 0.186 0.000 0.899 27 G HN 0.524 nan 8.290 nan 0.000 0.608 28 R N 0.057 120.621 120.500 0.107 0.000 2.679 28 R HA 0.481 4.823 4.340 0.002 0.000 0.268 28 R C 1.512 177.766 176.300 -0.077 0.000 1.044 28 R CA 1.692 57.814 56.100 0.036 0.000 1.105 28 R CB 0.245 30.550 30.300 0.007 0.000 0.989 28 R HN 2.606 nan 8.270 nan 0.000 0.447 29 G N 2.441 111.164 108.800 -0.128 0.000 2.195 29 G HA2 -0.252 3.709 3.960 0.002 0.000 0.224 29 G HA3 -0.252 3.709 3.960 0.002 0.000 0.224 29 G C 0.322 174.975 174.900 -0.412 0.000 0.990 29 G CA 0.153 45.066 45.100 -0.311 0.000 0.639 29 G HN 0.590 nan 8.290 nan 0.000 0.514 30 F N 1.885 121.836 119.950 0.002 0.000 2.678 30 F HA 0.462 4.990 4.527 0.002 0.000 0.305 30 F C 2.071 177.870 175.800 -0.002 0.000 1.090 30 F CA -0.077 57.924 58.000 0.000 0.000 1.272 30 F CB 0.598 39.598 39.000 0.000 0.000 1.060 30 F HN 0.348 nan 8.300 nan 0.000 0.576 31 G N 0.606 109.479 108.800 0.121 0.000 2.631 31 G HA2 0.033 3.995 3.960 0.002 0.000 0.271 31 G HA3 0.033 3.995 3.960 0.002 0.000 0.271 31 G C -0.386 174.538 174.900 0.039 0.000 1.302 31 G CA -0.616 44.524 45.100 0.068 0.000 1.002 31 G HN 0.120 nan 8.290 nan 0.000 0.519 32 K N 0.075 120.487 120.400 0.020 0.000 2.511 32 K HA 0.046 4.367 4.320 0.002 0.000 0.280 32 K C -0.026 176.568 176.600 -0.010 0.000 1.008 32 K CA 0.425 56.714 56.287 0.002 0.000 1.050 32 K CB 0.274 32.769 32.500 -0.008 0.000 0.889 32 K HN 0.287 nan 8.250 nan 0.000 0.484 33 R N 3.971 124.460 120.500 -0.018 0.000 2.562 33 R HA 0.184 4.526 4.340 0.002 0.000 0.298 33 R C 0.574 176.835 176.300 -0.065 0.000 0.961 33 R CA -0.712 55.372 56.100 -0.027 0.000 0.881 33 R CB 1.390 31.683 30.300 -0.011 0.000 1.159 33 R HN 0.685 nan 8.270 nan 0.000 0.450 34 R N 0.229 120.670 120.500 -0.098 0.000 2.153 34 R HA 0.030 4.372 4.340 0.002 0.000 0.218 34 R C 0.466 176.487 176.300 -0.465 0.000 1.072 34 R CA 1.098 57.043 56.100 -0.258 0.000 0.990 34 R CB 0.153 30.294 30.300 -0.265 0.000 0.889 34 R HN 0.481 nan 8.270 nan 0.000 0.452 35 H N 0.364 119.423 119.070 -0.019 0.000 2.386 35 H HA 0.259 4.816 4.556 0.002 0.000 0.232 35 H C -2.024 173.294 175.328 -0.018 0.000 1.416 35 H CA -1.793 54.245 56.048 -0.018 0.000 1.285 35 H CB 0.356 30.108 29.762 -0.018 0.000 1.625 35 H HN 0.195 nan 8.280 nan 0.000 0.521 36 P HA 0.131 nan 4.420 nan 0.000 0.275 36 P C 0.237 177.557 177.300 0.033 0.000 1.266 36 P CA -0.616 62.500 63.100 0.027 0.000 0.793 36 P CB 1.889 33.592 31.700 0.005 0.000 1.074 37 K N 0.669 121.084 120.400 0.025 0.000 2.382 37 K HA 0.046 4.368 4.320 0.002 0.000 0.275 37 K C 0.306 176.916 176.600 0.017 0.000 1.009 37 K CA -0.209 56.092 56.287 0.023 0.000 0.970 37 K CB 0.263 32.775 32.500 0.020 0.000 0.934 37 K HN 0.163 nan 8.250 nan 0.000 0.479 38 K N 3.187 123.597 120.400 0.017 0.000 2.401 38 K HA 0.114 4.435 4.320 0.002 0.000 0.278 38 K C -0.407 176.197 176.600 0.007 0.000 1.018 38 K CA 0.088 56.380 56.287 0.009 0.000 0.981 38 K CB 0.347 32.856 32.500 0.014 0.000 0.933 38 K HN 0.444 nan 8.250 nan 0.000 0.477 39 L N 3.079 124.300 121.223 -0.003 0.000 2.453 39 L HA 0.092 4.434 4.340 0.002 0.000 0.272 39 L C 0.286 177.166 176.870 0.016 0.000 1.182 39 L CA 0.084 54.926 54.840 0.003 0.000 0.858 39 L CB 0.545 42.598 42.059 -0.010 0.000 1.120 39 L HN 0.591 nan 8.230 nan 0.000 0.474 40 T N 4.802 119.371 114.554 0.025 0.000 2.761 40 T HA 0.232 4.584 4.350 0.002 0.000 0.296 40 T C -2.147 172.584 174.700 0.051 0.000 0.934 40 T CA -1.035 61.087 62.100 0.036 0.000 1.091 40 T CB 0.765 69.651 68.868 0.031 0.000 0.896 40 T HN 0.402 nan 8.240 nan 0.000 0.515 41 P HA 0.134 nan 4.420 nan 0.000 0.269 41 P C -0.566 176.801 177.300 0.112 0.000 1.215 41 P CA -0.611 62.550 63.100 0.101 0.000 0.780 41 P CB 0.514 32.292 31.700 0.131 0.000 0.898 42 L N 1.494 122.801 121.223 0.139 0.000 2.397 42 L HA 0.317 4.659 4.340 0.002 0.000 0.271 42 L C 1.180 178.237 176.870 0.312 0.000 1.148 42 L CA -0.017 54.933 54.840 0.184 0.000 0.825 42 L CB -0.419 41.748 42.059 0.181 0.000 1.117 42 L HN 0.433 nan 8.230 nan 0.000 0.456 43 A N 2.728 125.658 122.820 0.183 0.000 2.445 43 A HA 0.109 4.431 4.320 0.002 0.000 0.242 43 A C -0.461 177.108 177.584 -0.024 0.000 1.075 43 A CA -0.217 51.883 52.037 0.104 0.000 0.777 43 A CB -0.296 18.715 19.000 0.018 0.000 1.013 43 A HN 0.566 nan 8.150 nan 0.000 0.493 44 Y N 1.934 121.938 120.300 -0.494 0.000 2.717 44 Y HA 0.124 4.675 4.550 0.001 0.000 0.330 44 Y C 1.025 176.692 175.900 -0.389 0.000 1.217 44 Y CA 0.919 58.427 58.100 -0.987 0.000 1.506 44 Y CB 0.271 38.291 38.460 -0.734 0.000 1.268 44 Y HN 0.863 nan 8.280 nan 0.000 0.561 45 K N 1.841 121.819 120.400 -0.703 0.000 3.547 45 K HA -0.319 4.003 4.320 0.002 0.000 0.309 45 K C 0.014 176.689 176.600 0.125 0.000 1.324 45 K CA 1.247 57.368 56.287 -0.277 0.000 0.988 45 K CB -1.481 30.771 32.500 -0.413 0.000 1.261 45 K HN 0.932 nan 8.250 nan 0.000 0.444 46 Q N 0.266 120.091 119.800 0.042 0.000 2.340 46 Q HA 0.411 4.752 4.340 0.002 0.000 0.249 46 Q C -0.407 175.661 176.000 0.114 0.000 0.957 46 Q CA -0.351 55.429 55.803 -0.039 0.000 0.882 46 Q CB 0.452 29.168 28.738 -0.036 0.000 1.235 46 Q HN 0.161 nan 8.270 nan 0.000 0.439 47 F N 1.796 121.737 119.950 -0.015 0.000 2.576 47 F HA 0.732 5.260 4.527 0.001 0.000 0.313 47 F C -1.122 174.569 175.800 -0.181 0.000 1.078 47 F CA -1.182 56.672 58.000 -0.245 0.000 0.921 47 F CB 1.097 39.761 39.000 -0.561 0.000 1.232 47 F HN 0.280 nan 8.300 nan 0.000 0.459 48 I N 2.562 123.064 120.570 -0.113 0.000 2.534 48 I HA 0.376 4.548 4.170 0.002 0.000 0.288 48 I C -2.646 173.524 176.117 0.087 0.000 1.077 48 I CA -2.288 59.023 61.300 0.018 0.000 1.051 48 I CB 2.789 40.791 38.000 0.005 0.000 1.234 48 I HN 0.342 nan 8.210 nan 0.000 0.425 49 P HA -0.033 nan 4.420 nan 0.000 0.268 49 P C -0.301 177.233 177.300 0.390 0.000 1.208 49 P CA -0.060 63.208 63.100 0.280 0.000 0.777 49 P CB 0.436 32.306 31.700 0.283 0.000 0.875 50 N N 1.498 120.340 118.700 0.237 0.000 3.243 50 N HA 0.148 4.889 4.740 0.002 0.000 0.310 50 N C -0.513 175.228 175.510 0.385 0.000 1.313 50 N CA -0.286 52.878 53.050 0.190 0.000 1.204 50 N CB -0.279 38.192 38.487 -0.026 0.000 1.483 50 N HN 0.119 nan 8.380 nan 0.000 0.553 51 V N -2.466 117.800 119.914 0.586 0.000 3.182 51 V HA 0.770 4.891 4.120 0.002 0.000 0.308 51 V C -0.074 176.167 176.094 0.246 0.000 1.240 51 V CA -1.326 61.192 62.300 0.364 0.000 1.063 51 V CB 0.843 32.771 31.823 0.175 0.000 1.076 51 V HN 0.111 nan 8.190 nan 0.000 0.446 52 A N -0.044 122.737 122.820 -0.065 0.000 2.445 52 A HA 0.363 4.684 4.320 0.002 0.000 0.242 52 A C 1.161 178.322 177.584 -0.706 0.000 1.075 52 A CA 0.647 52.451 52.037 -0.388 0.000 0.777 52 A CB 0.048 18.872 19.000 -0.294 0.000 1.013 52 A HN 1.182 nan 8.150 nan 0.000 0.493 53 E N 1.299 120.676 120.200 -1.372 0.000 2.070 53 E HA -0.220 4.131 4.350 0.002 0.000 0.197 53 E C 0.840 176.974 176.600 -0.777 0.000 1.004 53 E CA 1.771 57.066 56.400 -1.843 0.000 0.805 53 E CB -0.039 28.584 29.700 -1.796 0.000 0.744 53 E HN 0.635 nan 8.360 nan 0.000 0.451 54 K N 1.012 121.113 120.400 -0.500 0.000 2.505 54 K HA 0.023 4.344 4.320 0.002 0.000 0.192 54 K C 0.757 177.257 176.600 -0.167 0.000 1.025 54 K CA 0.602 56.740 56.287 -0.249 0.000 1.086 54 K CB 0.160 32.552 32.500 -0.180 0.000 0.840 54 K HN 0.281 nan 8.250 nan 0.000 0.514 55 T N -1.090 113.352 114.554 -0.186 0.000 2.828 55 T HA 0.115 4.467 4.350 0.002 0.000 0.290 55 T C 1.351 176.017 174.700 -0.056 0.000 1.019 55 T CA -0.723 61.318 62.100 -0.098 0.000 1.031 55 T CB 1.089 69.911 68.868 -0.077 0.000 1.001 55 T HN 0.014 nan 8.240 nan 0.000 0.531 56 L N 1.725 122.933 121.223 -0.025 0.000 2.079 56 L HA 0.165 4.506 4.340 0.002 0.000 0.210 56 L C 2.349 179.226 176.870 0.011 0.000 1.081 56 L CA 2.393 57.230 54.840 -0.006 0.000 0.752 56 L CB -1.192 40.866 42.059 -0.001 0.000 0.896 56 L HN 0.927 nan 8.230 nan 0.000 0.433 57 G N -1.737 107.077 108.800 0.023 0.000 2.744 57 G HA2 0.273 4.234 3.960 0.002 0.000 0.211 57 G HA3 0.273 4.234 3.960 0.002 0.000 0.211 57 G C 0.792 175.743 174.900 0.086 0.000 1.143 57 G CA 0.552 45.683 45.100 0.052 0.000 0.788 57 G HN 0.693 nan 8.290 nan 0.000 0.534 58 A N -0.019 122.840 122.820 0.065 0.000 3.411 58 A HA 0.650 4.971 4.320 0.002 0.000 0.197 58 A C 1.795 179.428 177.584 0.081 0.000 1.630 58 A CA 0.735 52.844 52.037 0.120 0.000 1.807 58 A CB -0.305 18.693 19.000 -0.002 0.000 1.519 58 A HN 0.050 nan 8.150 nan 0.000 0.502 59 S N -0.478 115.231 115.700 0.016 0.000 2.575 59 S HA 0.427 4.899 4.470 0.002 0.000 0.215 59 S C 0.967 175.564 174.600 -0.005 0.000 0.966 59 S CA 0.760 58.983 58.200 0.039 0.000 0.911 59 S CB -0.454 62.788 63.200 0.069 0.000 0.780 59 S HN 1.850 nan 8.310 nan 0.000 0.514 60 G N 2.014 110.789 108.800 -0.041 0.000 2.752 60 G HA2 -0.265 3.697 3.960 0.002 0.000 0.234 60 G HA3 -0.265 3.697 3.960 0.002 0.000 0.234 60 G C -0.544 174.342 174.900 -0.024 0.000 1.367 60 G CA -0.720 44.362 45.100 -0.031 0.000 0.879 60 G HN 0.467 nan 8.290 nan 0.000 0.563 61 R N -0.915 119.585 120.500 -0.001 0.000 2.594 61 R HA 0.396 4.737 4.340 0.002 0.000 0.272 61 R C 0.284 176.634 176.300 0.084 0.000 1.074 61 R CA -0.327 55.792 56.100 0.032 0.000 1.105 61 R CB 0.489 30.806 30.300 0.029 0.000 1.008 61 R HN 0.594 nan 8.270 nan 0.000 0.472 62 Y N 1.251 121.538 120.300 -0.023 0.000 2.442 62 Y HA -0.066 4.486 4.550 0.003 0.000 0.330 62 Y C 0.634 176.546 175.900 0.020 0.000 1.129 62 Y CA 0.467 58.571 58.100 0.006 0.000 1.365 62 Y CB 0.742 39.209 38.460 0.013 0.000 1.233 62 Y HN 0.667 nan 8.280 nan 0.000 0.529 63 E N 3.392 123.400 120.200 -0.319 0.000 2.460 63 E HA 0.308 4.660 4.350 0.002 0.000 0.200 63 E C 0.081 176.433 176.600 -0.413 0.000 1.011 63 E CA 0.398 56.640 56.400 -0.263 0.000 0.912 63 E CB 0.373 29.982 29.700 -0.152 0.000 0.953 63 E HN 0.967 nan 8.360 nan 0.000 0.494 64 G N 1.707 109.946 108.800 -0.935 0.000 2.402 64 G HA2 -0.134 3.827 3.960 0.002 0.000 0.666 64 G HA3 -0.134 3.827 3.960 0.002 0.000 0.666 64 G C -1.162 173.492 174.900 -0.409 0.000 1.402 64 G CA -0.955 43.740 45.100 -0.674 0.000 0.920 64 G HN 0.028 nan 8.290 nan 0.000 0.651 65 K N 0.254 120.652 120.400 -0.004 0.000 2.489 65 K HA 0.376 4.697 4.320 0.002 0.000 0.278 65 K C 0.212 176.925 176.600 0.188 0.000 1.000 65 K CA -0.034 56.396 56.287 0.238 0.000 1.012 65 K CB 0.185 32.813 32.500 0.214 0.000 0.903 65 K HN 0.383 nan 8.250 nan 0.000 0.485 66 I N 4.244 125.015 120.570 0.334 0.000 2.321 66 I HA 0.091 4.263 4.170 0.002 0.000 0.291 66 I C 0.058 176.510 176.117 0.559 0.000 0.998 66 I CA -0.395 61.113 61.300 0.346 0.000 1.227 66 I CB 1.633 39.771 38.000 0.230 0.000 1.368 66 I HN 0.715 nan 8.210 nan 0.000 0.466 67 S N 5.388 121.312 115.700 0.374 0.000 2.718 67 S HA 0.495 4.966 4.470 0.002 0.000 0.300 67 S C 0.917 175.682 174.600 0.275 0.000 1.117 67 S CA -0.810 57.607 58.200 0.362 0.000 1.002 67 S CB 2.044 65.322 63.200 0.129 0.000 1.092 67 S HN 0.621 nan 8.310 nan 0.000 0.542 68 R N 0.619 121.181 120.500 0.104 0.000 2.091 68 R HA -0.018 4.324 4.340 0.002 0.000 0.238 68 R C 1.190 177.262 176.300 -0.381 0.000 1.136 68 R CA 1.637 57.472 56.100 -0.441 0.000 0.959 68 R CB -0.479 29.616 30.300 -0.342 0.000 0.856 68 R HN 0.779 nan 8.270 nan 0.000 0.437 69 N N 0.244 118.865 118.700 -0.132 0.000 2.410 69 N HA -0.006 4.736 4.740 0.002 0.000 0.231 69 N C -1.108 174.398 175.510 -0.006 0.000 1.172 69 N CA -0.351 52.657 53.050 -0.071 0.000 0.849 69 N CB 0.468 38.927 38.487 -0.048 0.000 1.116 69 N HN -0.016 nan 8.380 nan 0.000 0.485 70 S N -0.654 115.067 115.700 0.035 0.000 2.536 70 S HA 0.229 4.700 4.470 0.002 0.000 0.298 70 S C 0.786 175.445 174.600 0.099 0.000 1.083 70 S CA -0.641 57.605 58.200 0.076 0.000 0.995 70 S CB 1.410 64.680 63.200 0.117 0.000 1.058 70 S HN 0.127 nan 8.310 nan 0.000 0.488 71 E N 2.264 122.503 120.200 0.064 0.000 2.153 71 E HA -0.060 4.291 4.350 0.002 0.000 0.194 71 E C 1.760 178.391 176.600 0.052 0.000 0.988 71 E CA 1.219 57.651 56.400 0.052 0.000 0.811 71 E CB 0.001 29.717 29.700 0.027 0.000 0.746 71 E HN 0.559 nan 8.360 nan 0.000 0.466 72 R N -0.501 120.032 120.500 0.054 0.000 2.276 72 R HA 0.015 4.357 4.340 0.002 0.000 0.203 72 R C 1.696 178.005 176.300 0.015 0.000 1.017 72 R CA 0.291 56.403 56.100 0.020 0.000 1.010 72 R CB -0.231 30.074 30.300 0.009 0.000 0.900 72 R HN 0.161 nan 8.270 nan 0.000 0.469 73 F N 3.419 123.320 119.950 -0.082 0.000 2.225 73 F HA -0.262 4.267 4.527 0.002 0.000 0.302 73 F C 1.782 177.482 175.800 -0.167 0.000 1.068 73 F CA 1.627 59.538 58.000 -0.149 0.000 1.327 73 F CB 0.009 38.958 39.000 -0.085 0.000 1.043 73 F HN -0.076 nan 8.300 nan 0.000 0.506 74 K N -0.248 120.045 120.400 -0.178 0.000 2.525 74 K HA -0.048 4.274 4.320 0.002 0.000 0.192 74 K C 1.367 177.812 176.600 -0.258 0.000 1.029 74 K CA 1.181 57.321 56.287 -0.246 0.000 1.029 74 K CB -0.453 31.990 32.500 -0.095 0.000 0.814 74 K HN 0.339 nan 8.250 nan 0.000 0.503 75 E N 1.020 121.070 120.200 -0.250 0.000 2.274 75 E HA 0.015 4.367 4.350 0.002 0.000 0.194 75 E C 0.064 176.477 176.600 -0.312 0.000 0.996 75 E CA 0.348 56.611 56.400 -0.229 0.000 0.840 75 E CB 0.037 29.634 29.700 -0.172 0.000 0.772 75 E HN 0.325 nan 8.360 nan 0.000 0.491 76 L N 1.318 122.248 121.223 -0.489 0.000 2.325 76 L HA 0.299 4.640 4.340 0.002 0.000 0.279 76 L C 0.311 176.876 176.870 -0.509 0.000 1.054 76 L CA -0.632 53.884 54.840 -0.540 0.000 0.804 76 L CB 1.393 42.991 42.059 -0.768 0.000 1.200 76 L HN -0.036 nan 8.230 nan 0.000 0.436 77 T N -0.158 114.169 114.554 -0.377 0.000 2.893 77 T HA 0.591 4.942 4.350 0.002 0.000 0.291 77 T C -2.845 171.637 174.700 -0.363 0.000 1.028 77 T CA -2.252 59.642 62.100 -0.344 0.000 0.995 77 T CB 2.208 70.919 68.868 -0.261 0.000 1.051 77 T HN 0.285 nan 8.240 nan 0.000 0.470 78 P HA 0.210 nan 4.420 nan 0.000 0.281 78 P C -0.734 176.143 177.300 -0.705 0.000 1.252 78 P CA -0.453 62.301 63.100 -0.577 0.000 0.778 78 P CB 0.545 31.829 31.700 -0.693 0.000 0.895 79 N N 2.915 121.341 118.700 -0.456 0.000 2.401 79 N HA 0.031 4.772 4.740 0.002 0.000 0.255 79 N C -0.254 175.140 175.510 -0.194 0.000 1.110 79 N CA -0.057 52.843 53.050 -0.250 0.000 0.949 79 N CB 0.041 38.533 38.487 0.007 0.000 1.110 79 N HN 0.262 nan 8.380 nan 0.000 0.490 80 Y N 1.276 121.574 120.300 -0.004 0.000 2.457 80 Y HA 0.185 4.737 4.550 0.002 0.000 0.263 80 Y C 0.897 176.851 175.900 0.089 0.000 1.164 80 Y CA -0.760 57.348 58.100 0.013 0.000 1.274 80 Y CB -0.610 37.849 38.460 -0.002 0.000 1.097 80 Y HN 0.493 nan 8.280 nan 0.000 0.523 81 N N 3.592 122.451 118.700 0.265 0.000 2.236 81 N HA -0.092 4.650 4.740 0.002 0.000 0.274 81 N C -1.592 174.043 175.510 0.208 0.000 1.339 81 N CA -0.353 52.823 53.050 0.211 0.000 0.845 81 N CB 0.901 39.506 38.487 0.196 0.000 1.091 81 N HN 0.134 nan 8.380 nan 0.000 0.489 82 P HA 0.005 nan 4.420 nan 0.000 0.237 82 P C -0.327 177.031 177.300 0.098 0.000 1.178 82 P CA 0.778 63.950 63.100 0.119 0.000 0.766 82 P CB 0.461 32.210 31.700 0.081 0.000 0.876 83 D N -0.016 120.438 120.400 0.089 0.000 2.388 83 D HA 0.226 4.868 4.640 0.002 0.000 0.221 83 D C 0.569 176.892 176.300 0.038 0.000 1.133 83 D CA 0.136 54.172 54.000 0.060 0.000 0.831 83 D CB 0.699 41.531 40.800 0.052 0.000 0.962 83 D HN 0.305 nan 8.370 nan 0.000 0.502 84 I N 1.372 121.968 120.570 0.043 0.000 2.466 84 I HA 0.324 4.495 4.170 0.002 0.000 0.289 84 I C -0.054 176.006 176.117 -0.095 0.000 1.026 84 I CA -0.805 60.444 61.300 -0.085 0.000 1.078 84 I CB 2.390 40.297 38.000 -0.154 0.000 1.249 84 I HN -0.364 nan 8.210 nan 0.000 0.429 85 I N 5.717 126.194 120.570 -0.155 0.000 2.342 85 I HA 0.271 4.442 4.170 0.002 0.000 0.291 85 I C -0.775 175.231 176.117 -0.184 0.000 1.010 85 I CA -0.178 61.086 61.300 -0.060 0.000 1.308 85 I CB 0.658 38.639 38.000 -0.032 0.000 1.400 85 I HN 0.335 nan 8.210 nan 0.000 0.488 86 F N 5.805 125.785 119.950 0.050 0.000 2.411 86 F HA 0.313 4.841 4.527 0.003 0.000 0.352 86 F C 1.301 177.130 175.800 0.048 0.000 1.123 86 F CA -0.582 57.450 58.000 0.054 0.000 1.044 86 F CB 1.564 40.608 39.000 0.073 0.000 1.135 86 F HN 0.456 nan 8.300 nan 0.000 0.461 87 K N 1.384 121.884 120.400 0.167 0.000 2.032 87 K HA -0.229 4.092 4.320 0.002 0.000 0.209 87 K C 0.332 177.009 176.600 0.128 0.000 1.048 87 K CA 1.793 58.146 56.287 0.111 0.000 0.927 87 K CB -0.087 32.455 32.500 0.071 0.000 0.712 87 K HN 0.741 nan 8.250 nan 0.000 0.441 88 D N 0.776 121.272 120.400 0.160 0.000 2.697 88 D HA -0.162 4.479 4.640 0.002 0.000 0.235 88 D C 0.427 176.782 176.300 0.092 0.000 1.167 88 D CA 1.171 55.252 54.000 0.136 0.000 0.656 88 D CB -0.879 40.003 40.800 0.137 0.000 1.025 88 D HN 0.694 nan 8.370 nan 0.000 0.419 89 E N -0.452 119.793 120.200 0.074 0.000 2.204 89 E HA -0.212 4.139 4.350 0.002 0.000 0.195 89 E C 1.336 177.964 176.600 0.046 0.000 0.990 89 E CA 1.354 57.784 56.400 0.050 0.000 0.821 89 E CB -0.117 29.602 29.700 0.032 0.000 0.750 89 E HN 0.447 nan 8.360 nan 0.000 0.477 90 E N 0.828 121.060 120.200 0.054 0.000 2.427 90 E HA -0.024 4.327 4.350 0.002 0.000 0.196 90 E C 0.123 176.751 176.600 0.046 0.000 1.028 90 E CA 0.541 56.968 56.400 0.045 0.000 0.864 90 E CB -0.202 29.524 29.700 0.044 0.000 0.813 90 E HN 0.411 nan 8.360 nan 0.000 0.514 91 N N -0.601 118.133 118.700 0.057 0.000 2.725 91 N HA -0.226 4.515 4.740 0.002 0.000 0.249 91 N C 0.154 175.700 175.510 0.059 0.000 1.103 91 N CA 0.723 53.807 53.050 0.056 0.000 0.707 91 N CB -0.657 37.857 38.487 0.044 0.000 1.043 91 N HN 0.376 nan 8.380 nan 0.000 0.553 92 T N -4.653 109.943 114.554 0.070 0.000 3.010 92 T HA 0.417 4.768 4.350 0.002 0.000 0.257 92 T C 1.484 176.254 174.700 0.117 0.000 1.020 92 T CA 0.765 62.915 62.100 0.083 0.000 0.938 92 T CB 0.858 69.771 68.868 0.075 0.000 1.049 92 T HN 0.596 nan 8.240 nan 0.000 0.522 93 G N 1.159 110.024 108.800 0.108 0.000 2.184 93 G HA2 -0.265 3.697 3.960 0.002 0.000 0.264 93 G HA3 -0.265 3.697 3.960 0.002 0.000 0.264 93 G C 1.221 176.212 174.900 0.151 0.000 0.975 93 G CA 0.293 45.455 45.100 0.104 0.000 0.642 93 G HN 1.070 nan 8.290 nan 0.000 0.536 94 A N 0.265 123.218 122.820 0.221 0.000 1.933 94 A HA 0.078 4.399 4.320 0.002 0.000 0.218 94 A C 1.963 179.755 177.584 0.347 0.000 1.175 94 A CA 2.213 54.488 52.037 0.396 0.000 0.628 94 A CB -0.380 18.771 19.000 0.252 0.000 0.814 94 A HN 0.372 nan 8.150 nan 0.000 0.444 95 D N -0.426 120.114 120.400 0.233 0.000 2.271 95 D HA -0.129 4.513 4.640 0.002 0.000 0.207 95 D C 2.035 178.456 176.300 0.201 0.000 0.983 95 D CA 0.990 55.156 54.000 0.276 0.000 0.878 95 D CB -0.216 40.784 40.800 0.333 0.000 0.920 95 D HN 0.509 nan 8.370 nan 0.000 0.479 96 R N -0.576 119.857 120.500 -0.112 0.000 2.210 96 R HA 0.162 4.504 4.340 0.002 0.000 0.203 96 R C 0.514 176.693 176.300 -0.202 0.000 1.010 96 R CA -0.031 55.788 56.100 -0.469 0.000 1.008 96 R CB 0.239 30.155 30.300 -0.639 0.000 0.923 96 R HN 0.123 nan 8.270 nan 0.000 0.469 97 L N 2.912 124.111 121.223 -0.040 0.000 2.313 97 L HA 0.270 4.612 4.340 0.002 0.000 0.282 97 L C 0.167 176.968 176.870 -0.115 0.000 1.092 97 L CA 0.151 54.913 54.840 -0.131 0.000 0.831 97 L CB 0.699 42.663 42.059 -0.158 0.000 1.159 97 L HN 0.119 nan 8.230 nan 0.000 0.442 98 M N 1.074 120.570 119.600 -0.174 0.000 2.773 98 M HA 0.508 4.989 4.480 0.002 0.000 0.270 98 M C -0.356 175.855 176.300 -0.149 0.000 1.238 98 M CA -0.898 54.340 55.300 -0.103 0.000 0.832 98 M CB 1.973 34.580 32.600 0.012 0.000 1.672 98 M HN 0.370 nan 8.290 nan 0.000 0.480 99 T N -1.350 113.140 114.554 -0.106 0.000 2.813 99 T HA 0.154 4.506 4.350 0.002 0.000 0.297 99 T C 0.740 175.384 174.700 -0.093 0.000 1.036 99 T CA 0.149 62.183 62.100 -0.110 0.000 1.044 99 T CB 1.144 69.964 68.868 -0.080 0.000 0.993 99 T HN 0.850 nan 8.240 nan 0.000 0.535 100 Q N 0.514 120.256 119.800 -0.097 0.000 2.096 100 Q HA -0.130 4.211 4.340 0.002 0.000 0.204 100 Q C 2.454 178.406 176.000 -0.079 0.000 0.982 100 Q CA 1.884 57.636 55.803 -0.086 0.000 0.850 100 Q CB -0.363 28.326 28.738 -0.081 0.000 0.901 100 Q HN 0.791 nan 8.270 nan 0.000 0.422 101 R N -0.955 119.499 120.500 -0.077 0.000 2.081 101 R HA -0.144 4.198 4.340 0.002 0.000 0.235 101 R C 2.489 178.717 176.300 -0.120 0.000 1.131 101 R CA 1.482 57.526 56.100 -0.093 0.000 0.960 101 R CB -0.891 29.365 30.300 -0.074 0.000 0.856 101 R HN 0.504 nan 8.270 nan 0.000 0.436 102 C N 1.061 120.320 119.300 -0.069 0.000 2.413 102 C HA -0.142 4.319 4.460 0.002 0.000 0.277 102 C C 2.719 177.691 174.990 -0.030 0.000 1.228 102 C CA 1.559 60.567 59.018 -0.017 0.000 1.731 102 C CB -0.776 27.003 27.740 0.064 0.000 2.042 102 C HN 0.574 nan 8.230 nan 0.000 0.468 103 K N 0.220 120.603 120.400 -0.028 0.000 2.063 103 K HA -0.182 4.139 4.320 0.002 0.000 0.208 103 K C 1.627 178.198 176.600 -0.049 0.000 1.048 103 K CA 2.416 58.695 56.287 -0.014 0.000 0.928 103 K CB -0.383 32.094 32.500 -0.038 0.000 0.713 103 K HN 0.470 nan 8.250 nan 0.000 0.442 104 D N 0.683 121.028 120.400 -0.092 0.000 2.092 104 D HA -0.156 4.485 4.640 0.002 0.000 0.193 104 D C 1.807 178.004 176.300 -0.172 0.000 0.994 104 D CA 1.183 55.118 54.000 -0.109 0.000 0.828 104 D CB -0.021 40.712 40.800 -0.112 0.000 0.963 104 D HN 0.203 nan 8.370 nan 0.000 0.450 105 K N 0.251 120.453 120.400 -0.330 0.000 2.155 105 K HA -0.042 4.280 4.320 0.002 0.000 0.203 105 K C 2.151 178.496 176.600 -0.424 0.000 1.052 105 K CA 0.102 56.037 56.287 -0.586 0.000 0.948 105 K CB -0.573 31.191 32.500 -1.227 0.000 0.728 105 K HN 0.160 nan 8.250 nan 0.000 0.448 106 L N 2.079 123.198 121.223 -0.172 0.000 2.093 106 L HA -0.095 4.247 4.340 0.002 0.000 0.208 106 L C 1.548 178.479 176.870 0.102 0.000 1.085 106 L CA 1.591 56.551 54.840 0.199 0.000 0.755 106 L CB -0.503 41.715 42.059 0.265 0.000 0.904 106 L HN 0.089 nan 8.230 nan 0.000 0.435 107 N N -0.096 118.625 118.700 0.036 0.000 2.188 107 N HA -0.081 4.660 4.740 0.002 0.000 0.184 107 N C 1.842 177.364 175.510 0.020 0.000 1.018 107 N CA 1.325 54.396 53.050 0.035 0.000 0.858 107 N CB -0.409 38.090 38.487 0.020 0.000 0.989 107 N HN 0.475 nan 8.380 nan 0.000 0.426 108 A N 0.983 123.796 122.820 -0.010 0.000 1.883 108 A HA -0.113 4.208 4.320 0.002 0.000 0.217 108 A C 2.204 179.803 177.584 0.025 0.000 1.186 108 A CA 1.112 53.142 52.037 -0.010 0.000 0.624 108 A CB -0.787 18.185 19.000 -0.047 0.000 0.822 108 A HN 0.260 nan 8.150 nan 0.000 0.444 109 L N -0.338 120.926 121.223 0.069 0.000 2.083 109 L HA -0.018 4.324 4.340 0.002 0.000 0.209 109 L C 2.596 179.511 176.870 0.076 0.000 1.083 109 L CA 2.056 56.961 54.840 0.108 0.000 0.752 109 L CB -0.667 41.531 42.059 0.231 0.000 0.899 109 L HN 0.334 nan 8.230 nan 0.000 0.433 110 A N -0.267 122.592 122.820 0.065 0.000 1.972 110 A HA -0.168 4.153 4.320 0.002 0.000 0.219 110 A C 2.240 179.851 177.584 0.045 0.000 1.169 110 A CA 1.990 54.057 52.037 0.050 0.000 0.635 110 A CB -0.808 18.220 19.000 0.045 0.000 0.810 110 A HN 0.527 nan 8.150 nan 0.000 0.446 111 I N 0.549 121.139 120.570 0.034 0.000 2.142 111 I HA -0.261 3.910 4.170 0.002 0.000 0.240 111 I C 2.921 179.044 176.117 0.010 0.000 1.078 111 I CA 1.751 63.063 61.300 0.020 0.000 1.343 111 I CB -0.380 37.626 38.000 0.010 0.000 1.046 111 I HN 0.499 nan 8.210 nan 0.000 0.405 112 S N 0.302 116.005 115.700 0.005 0.000 2.402 112 S HA -0.091 4.380 4.470 0.002 0.000 0.229 112 S C 1.988 176.564 174.600 -0.041 0.000 1.021 112 S CA 0.863 59.046 58.200 -0.028 0.000 0.974 112 S CB -0.881 62.301 63.200 -0.029 0.000 0.800 112 S HN 0.233 nan 8.310 nan 0.000 0.484 113 V N 2.218 122.151 119.914 0.031 0.000 2.295 113 V HA -0.167 3.954 4.120 0.002 0.000 0.246 113 V C 2.658 178.828 176.094 0.127 0.000 1.049 113 V CA 2.284 64.657 62.300 0.121 0.000 1.024 113 V CB -0.758 31.185 31.823 0.201 0.000 0.648 113 V HN 0.492 nan 8.190 nan 0.000 0.447 114 M N -0.264 119.386 119.600 0.083 0.000 2.229 114 M HA -0.181 4.300 4.480 0.002 0.000 0.264 114 M C 1.952 178.272 176.300 0.033 0.000 1.063 114 M CA 1.871 57.218 55.300 0.078 0.000 1.114 114 M CB -0.595 32.037 32.600 0.054 0.000 1.387 114 M HN 0.452 nan 8.290 nan 0.000 0.420 115 N N -0.592 118.096 118.700 -0.020 0.000 2.270 115 N HA -0.182 4.559 4.740 0.002 0.000 0.181 115 N C 1.715 177.147 175.510 -0.131 0.000 1.016 115 N CA 0.642 53.656 53.050 -0.060 0.000 0.870 115 N CB 0.029 38.475 38.487 -0.068 0.000 0.979 115 N HN 0.239 nan 8.380 nan 0.000 0.431 116 Q N -0.113 119.544 119.800 -0.239 0.000 2.049 116 Q HA -0.027 4.314 4.340 0.002 0.000 0.198 116 Q C -0.571 175.125 176.000 -0.508 0.000 0.971 116 Q CA 1.038 56.505 55.803 -0.560 0.000 0.833 116 Q CB 0.340 28.409 28.738 -1.114 0.000 0.896 116 Q HN 0.259 nan 8.270 nan 0.000 0.434 117 W N 0.961 122.265 121.300 0.008 0.000 2.543 117 W HA 0.385 5.046 4.660 0.002 0.000 0.318 117 W C -2.517 174.007 176.519 0.007 0.000 1.002 117 W CA -2.636 54.715 57.345 0.009 0.000 1.302 117 W CB 0.887 30.354 29.460 0.012 0.000 1.299 117 W HN 0.000 nan 8.180 nan 0.000 0.424 118 P HA 0.057 nan 4.420 nan 0.000 0.260 118 P C 0.958 178.326 177.300 0.114 0.000 1.185 118 P CA 1.851 65.020 63.100 0.114 0.000 0.763 118 P CB 0.425 32.172 31.700 0.078 0.000 0.776 119 G N 1.449 110.304 108.800 0.091 0.000 2.157 119 G HA2 -0.187 3.774 3.960 0.002 0.000 0.248 119 G HA3 -0.187 3.774 3.960 0.002 0.000 0.248 119 G C 0.034 174.977 174.900 0.072 0.000 0.979 119 G CA -0.222 44.919 45.100 0.069 0.000 0.650 119 G HN 0.519 nan 8.290 nan 0.000 0.529 120 V N 0.472 120.454 119.914 0.113 0.000 2.547 120 V HA 0.687 4.808 4.120 0.002 0.000 0.299 120 V C 0.385 176.544 176.094 0.108 0.000 1.040 120 V CA -0.570 61.789 62.300 0.100 0.000 0.913 120 V CB 1.860 33.763 31.823 0.133 0.000 0.992 120 V HN 0.312 nan 8.190 nan 0.000 0.449 121 K N 2.179 122.616 120.400 0.062 0.000 2.350 121 K HA 0.607 4.929 4.320 0.002 0.000 0.241 121 K C -1.086 175.529 176.600 0.025 0.000 0.994 121 K CA -1.094 55.222 56.287 0.049 0.000 0.839 121 K CB 2.060 34.573 32.500 0.022 0.000 1.244 121 K HN 0.410 nan 8.250 nan 0.000 0.443 122 L N 1.927 123.155 121.223 0.009 0.000 2.490 122 L HA 0.128 4.469 4.340 0.002 0.000 0.274 122 L C -0.210 176.585 176.870 -0.126 0.000 1.201 122 L CA 0.821 55.630 54.840 -0.050 0.000 0.869 122 L CB 0.197 42.227 42.059 -0.048 0.000 1.123 122 L HN 0.537 nan 8.230 nan 0.000 0.484 123 R N 3.714 124.118 120.500 -0.160 0.000 2.561 123 R HA 0.640 4.981 4.340 0.002 0.000 0.297 123 R C -1.821 174.339 176.300 -0.235 0.000 0.969 123 R CA -0.744 55.239 56.100 -0.195 0.000 0.879 123 R CB 1.532 31.757 30.300 -0.124 0.000 1.178 123 R HN 0.516 nan 8.270 nan 0.000 0.445 124 V N 4.291 124.013 119.914 -0.318 0.000 2.370 124 V HA 0.188 4.310 4.120 0.002 0.000 0.279 124 V C 1.109 177.154 176.094 -0.081 0.000 1.029 124 V CA -0.218 61.945 62.300 -0.229 0.000 0.870 124 V CB 1.401 33.028 31.823 -0.328 0.000 0.984 124 V HN 1.057 nan 8.190 nan 0.000 0.451 125 T N 0.781 115.301 114.554 -0.057 0.000 3.015 125 T HA 0.222 4.573 4.350 0.002 0.000 0.250 125 T C 0.366 175.073 174.700 0.012 0.000 1.057 125 T CA 0.134 62.223 62.100 -0.019 0.000 1.066 125 T CB 0.361 69.205 68.868 -0.041 0.000 0.959 125 T HN 0.547 nan 8.240 nan 0.000 0.488 126 E N -0.500 119.713 120.200 0.022 0.000 2.311 126 E HA 0.596 4.948 4.350 0.002 0.000 0.281 126 E C 0.013 176.723 176.600 0.185 0.000 0.905 126 E CA -0.431 56.011 56.400 0.070 0.000 0.778 126 E CB 1.280 30.953 29.700 -0.044 0.000 1.240 126 E HN 0.159 nan 8.360 nan 0.000 0.410 127 G N 2.782 111.742 108.800 0.267 0.000 3.110 127 G HA2 0.122 4.084 3.960 0.002 0.000 0.207 127 G HA3 0.122 4.084 3.960 0.002 0.000 0.207 127 G C -0.999 174.174 174.900 0.455 0.000 1.841 127 G CA -0.510 44.799 45.100 0.348 0.000 0.751 127 G HN 0.485 nan 8.290 nan 0.000 0.771 128 W N 2.616 124.043 121.300 0.212 0.000 2.308 128 W HA 0.497 5.159 4.660 0.002 0.000 0.324 128 W C -0.903 175.770 176.519 0.256 0.000 1.387 128 W CA -0.739 56.740 57.345 0.223 0.000 1.250 128 W CB 0.640 30.204 29.460 0.172 0.000 1.257 128 W HN 0.236 nan 8.180 nan 0.000 0.554 129 D N 4.459 124.857 120.400 -0.004 0.000 2.344 129 D HA 0.172 4.814 4.640 0.002 0.000 0.239 129 D C 0.180 176.253 176.300 -0.379 0.000 1.064 129 D CA -0.201 53.776 54.000 -0.038 0.000 0.829 129 D CB 1.275 42.294 40.800 0.365 0.000 1.129 129 D HN 0.601 nan 8.370 nan 0.000 0.506 130 E N 1.901 121.782 120.200 -0.531 0.000 2.474 130 E HA 0.053 4.404 4.350 0.002 0.000 0.195 130 E C -0.098 176.295 176.600 -0.346 0.000 1.039 130 E CA 0.093 56.147 56.400 -0.578 0.000 0.881 130 E CB 0.672 30.006 29.700 -0.609 0.000 0.970 130 E HN 0.419 nan 8.360 nan 0.000 0.486 131 D N -0.022 120.215 120.400 -0.272 0.000 2.431 131 D HA 0.100 4.741 4.640 0.002 0.000 0.213 131 D C 0.729 176.705 176.300 -0.541 0.000 1.130 131 D CA 0.161 53.948 54.000 -0.354 0.000 0.834 131 D CB 1.077 41.709 40.800 -0.281 0.000 0.985 131 D HN 0.201 nan 8.370 nan 0.000 0.504 132 G N 1.826 110.415 108.800 -0.351 0.000 2.256 132 G HA2 -0.273 3.688 3.960 0.002 0.000 0.272 132 G HA3 -0.273 3.688 3.960 0.002 0.000 0.272 132 G C 0.537 175.361 174.900 -0.127 0.000 1.076 132 G CA -0.180 44.779 45.100 -0.234 0.000 0.882 132 G HN 0.394 nan 8.290 nan 0.000 0.497 133 H N -0.401 118.724 119.070 0.092 0.000 2.539 133 H HA 0.143 4.700 4.556 0.002 0.000 0.269 133 H C 0.932 175.990 175.328 -0.449 0.000 0.980 133 H CA 0.641 56.554 56.048 -0.226 0.000 1.152 133 H CB 0.506 30.043 29.762 -0.376 0.000 1.407 133 H HN 0.711 nan 8.280 nan 0.000 0.564 134 H N 0.133 119.349 119.070 0.244 0.000 2.562 134 H HA 0.212 4.769 4.556 0.002 0.000 0.249 134 H C 0.553 175.910 175.328 0.048 0.000 1.195 134 H CA 0.486 56.571 56.048 0.063 0.000 0.938 134 H CB 0.578 30.255 29.762 -0.142 0.000 1.891 134 H HN 0.314 nan 8.280 nan 0.000 0.595 135 S N 0.272 116.073 115.700 0.169 0.000 3.833 135 S HA -0.222 4.249 4.470 0.002 0.000 0.638 135 S C 1.063 175.778 174.600 0.192 0.000 1.967 135 S CA 0.871 59.142 58.200 0.117 0.000 2.145 135 S CB -0.470 62.756 63.200 0.043 0.000 0.329 135 S HN 0.346 nan 8.310 nan 0.000 1.786 136 E N 1.525 121.783 120.200 0.096 0.000 2.106 136 E HA 0.194 4.546 4.350 0.002 0.000 0.192 136 E C 0.702 177.363 176.600 0.102 0.000 0.984 136 E CA 1.802 58.256 56.400 0.090 0.000 0.806 136 E CB -0.134 29.580 29.700 0.023 0.000 0.750 136 E HN 0.700 nan 8.360 nan 0.000 0.458 137 E N -0.365 119.774 120.200 -0.100 0.000 2.272 137 E HA 0.573 4.924 4.350 0.002 0.000 0.269 137 E C -1.078 175.213 176.600 -0.515 0.000 0.877 137 E CA -0.664 55.383 56.400 -0.589 0.000 0.755 137 E CB 2.287 31.356 29.700 -1.051 0.000 1.192 137 E HN -0.044 nan 8.360 nan 0.000 0.422 138 S N 2.334 117.686 115.700 -0.580 0.000 2.535 138 S HA 0.223 4.694 4.470 0.002 0.000 0.272 138 S C 0.287 174.835 174.600 -0.086 0.000 1.149 138 S CA -0.654 57.302 58.200 -0.407 0.000 0.888 138 S CB 0.846 63.669 63.200 -0.628 0.000 1.110 138 S HN 0.607 nan 8.310 nan 0.000 0.463 139 L N 3.615 124.845 121.223 0.012 0.000 2.353 139 L HA -0.035 4.306 4.340 0.002 0.000 0.220 139 L C 2.006 178.880 176.870 0.006 0.000 1.133 139 L CA 0.732 55.623 54.840 0.086 0.000 0.798 139 L CB -0.611 41.475 42.059 0.045 0.000 0.922 139 L HN 0.775 nan 8.230 nan 0.000 0.445 140 H N -0.712 118.309 119.070 -0.082 0.000 2.456 140 H HA -0.140 4.417 4.556 0.002 0.000 0.296 140 H C 1.644 177.119 175.328 0.245 0.000 1.079 140 H CA 1.335 57.346 56.048 -0.061 0.000 1.322 140 H CB 0.086 29.586 29.762 -0.437 0.000 1.388 140 H HN 0.362 nan 8.280 nan 0.000 0.538 141 Y N 0.491 121.030 120.300 0.398 0.000 2.529 141 Y HA 0.052 4.603 4.550 0.003 0.000 0.290 141 Y C 1.453 177.681 175.900 0.546 0.000 1.177 141 Y CA 0.093 58.456 58.100 0.440 0.000 1.305 141 Y CB 0.154 38.852 38.460 0.397 0.000 1.047 141 Y HN 0.254 nan 8.280 nan 0.000 0.522 142 E N -1.261 119.250 120.200 0.518 0.000 2.630 142 E HA 0.260 4.611 4.350 0.002 0.000 0.218 142 E C 1.147 177.818 176.600 0.118 0.000 0.977 142 E CA 0.298 56.852 56.400 0.255 0.000 1.038 142 E CB 0.591 30.365 29.700 0.124 0.000 1.051 142 E HN 0.344 nan 8.360 nan 0.000 0.487 143 G N 2.467 111.401 108.800 0.223 0.000 2.176 143 G HA2 -0.329 3.632 3.960 0.002 0.000 0.252 143 G HA3 -0.329 3.632 3.960 0.002 0.000 0.252 143 G C 0.704 175.634 174.900 0.051 0.000 1.024 143 G CA 0.261 45.408 45.100 0.078 0.000 0.755 143 G HN 0.213 nan 8.290 nan 0.000 0.507 144 R N -0.578 119.958 120.500 0.061 0.000 2.543 144 R HA 0.551 4.892 4.340 0.002 0.000 0.323 144 R C 0.622 176.912 176.300 -0.017 0.000 1.002 144 R CA 0.702 56.822 56.100 0.034 0.000 1.106 144 R CB 0.923 31.247 30.300 0.040 0.000 1.280 144 R HN 0.752 nan 8.270 nan 0.000 0.549 145 A N 0.807 123.547 122.820 -0.134 0.000 2.488 145 A HA 0.584 4.906 4.320 0.002 0.000 0.298 145 A C -0.689 176.673 177.584 -0.370 0.000 1.044 145 A CA -0.642 51.140 52.037 -0.425 0.000 0.693 145 A CB 1.651 20.154 19.000 -0.828 0.000 1.272 145 A HN 0.000 nan 8.150 nan 0.000 0.402 146 V N -0.737 118.989 119.914 -0.314 0.000 2.823 146 V HA 0.781 4.902 4.120 0.002 0.000 0.312 146 V C -1.282 174.726 176.094 -0.143 0.000 1.072 146 V CA -0.987 61.254 62.300 -0.099 0.000 0.937 146 V CB 2.054 33.838 31.823 -0.066 0.000 1.013 146 V HN 0.708 nan 8.190 nan 0.000 0.430 147 D N 3.692 124.079 120.400 -0.022 0.000 2.192 147 D HA 0.753 5.395 4.640 0.002 0.000 0.246 147 D C -0.203 176.004 176.300 -0.156 0.000 1.042 147 D CA 0.087 53.998 54.000 -0.148 0.000 0.847 147 D CB 2.341 42.874 40.800 -0.444 0.000 1.186 147 D HN 0.893 nan 8.370 nan 0.000 0.461 148 I N -1.956 118.514 120.570 -0.167 0.000 3.074 148 I HA 0.762 4.934 4.170 0.002 0.000 0.310 148 I C -0.254 175.668 176.117 -0.324 0.000 1.153 148 I CA -0.808 60.360 61.300 -0.220 0.000 0.993 148 I CB 2.551 40.406 38.000 -0.242 0.000 1.237 148 I HN 0.327 nan 8.210 nan 0.000 0.443 149 T N -0.854 113.482 114.554 -0.363 0.000 2.778 149 T HA 0.605 4.956 4.350 0.002 0.000 0.293 149 T C -0.056 174.442 174.700 -0.337 0.000 1.144 149 T CA -0.281 61.460 62.100 -0.599 0.000 1.010 149 T CB 1.396 70.036 68.868 -0.380 0.000 1.325 149 T HN 0.919 nan 8.240 nan 0.000 0.515 150 T N -0.422 113.987 114.554 -0.242 0.000 2.882 150 T HA 0.378 4.729 4.350 0.002 0.000 0.287 150 T C 1.724 176.380 174.700 -0.073 0.000 1.014 150 T CA -0.040 61.986 62.100 -0.123 0.000 1.049 150 T CB 0.867 69.616 68.868 -0.199 0.000 1.001 150 T HN 1.019 nan 8.240 nan 0.000 0.525 151 S N 0.751 116.418 115.700 -0.055 0.000 2.400 151 S HA -0.205 4.266 4.470 0.002 0.000 0.232 151 S C 1.478 176.060 174.600 -0.029 0.000 1.025 151 S CA 1.296 59.475 58.200 -0.035 0.000 0.993 151 S CB -0.808 62.382 63.200 -0.016 0.000 0.808 151 S HN 0.927 nan 8.310 nan 0.000 0.478 152 D N 1.522 121.894 120.400 -0.047 0.000 2.317 152 D HA -0.123 4.518 4.640 0.002 0.000 0.211 152 D C 0.904 177.184 176.300 -0.033 0.000 0.966 152 D CA 0.462 54.432 54.000 -0.050 0.000 0.876 152 D CB -0.755 39.995 40.800 -0.084 0.000 0.927 152 D HN 0.581 nan 8.370 nan 0.000 0.519 153 R N -0.451 120.056 120.500 0.011 0.000 3.875 153 R HA -0.192 4.149 4.340 0.002 0.000 0.321 153 R C -0.717 175.578 176.300 -0.008 0.000 1.196 153 R CA 0.892 57.045 56.100 0.088 0.000 0.868 153 R CB -2.922 27.410 30.300 0.053 0.000 1.333 153 R HN 0.313 nan 8.270 nan 0.000 0.522 154 D N 1.042 121.384 120.400 -0.097 0.000 2.344 154 D HA 0.082 4.724 4.640 0.002 0.000 0.253 154 D C 1.153 177.167 176.300 -0.477 0.000 1.255 154 D CA -0.104 53.759 54.000 -0.228 0.000 0.894 154 D CB 0.639 41.306 40.800 -0.222 0.000 1.067 154 D HN 0.169 nan 8.370 nan 0.000 0.492 155 R N 1.820 121.924 120.500 -0.659 0.000 2.193 155 R HA -0.098 4.243 4.340 0.002 0.000 0.229 155 R C 1.965 177.781 176.300 -0.807 0.000 1.110 155 R CA 1.186 56.557 56.100 -1.214 0.000 0.988 155 R CB -0.113 29.777 30.300 -0.684 0.000 0.871 155 R HN 0.523 nan 8.270 nan 0.000 0.458 156 S N 0.759 116.206 115.700 -0.421 0.000 2.474 156 S HA -0.065 4.406 4.470 0.002 0.000 0.235 156 S C 1.476 175.992 174.600 -0.141 0.000 0.997 156 S CA 0.731 58.804 58.200 -0.212 0.000 0.949 156 S CB 0.030 63.153 63.200 -0.130 0.000 0.766 156 S HN 0.251 nan 8.310 nan 0.000 0.517 157 K N -0.231 120.031 120.400 -0.229 0.000 2.487 157 K HA 0.097 4.419 4.320 0.002 0.000 0.192 157 K C 0.798 177.484 176.600 0.144 0.000 1.027 157 K CA 0.307 56.526 56.287 -0.113 0.000 1.054 157 K CB -0.110 32.060 32.500 -0.550 0.000 0.824 157 K HN 0.418 nan 8.250 nan 0.000 0.510 158 Y N 0.190 120.405 120.300 -0.141 0.000 2.365 158 Y HA 0.042 4.594 4.550 0.002 0.000 0.293 158 Y C 2.473 178.135 175.900 -0.396 0.000 1.119 158 Y CA 0.309 58.234 58.100 -0.290 0.000 1.203 158 Y CB -1.105 37.107 38.460 -0.413 0.000 1.026 158 Y HN 0.083 nan 8.280 nan 0.000 0.549 159 G N 0.004 108.784 108.800 -0.034 0.000 2.469 159 G HA2 -0.325 3.636 3.960 0.002 0.000 0.219 159 G HA3 -0.325 3.636 3.960 0.002 0.000 0.219 159 G C 1.742 176.700 174.900 0.096 0.000 1.150 159 G CA 1.356 46.510 45.100 0.090 0.000 0.763 159 G HN 0.305 nan 8.290 nan 0.000 0.561 160 M N -0.162 119.547 119.600 0.181 0.000 2.236 160 M HA 0.247 4.728 4.480 0.002 0.000 0.266 160 M C 2.178 178.614 176.300 0.227 0.000 1.070 160 M CA 0.812 56.243 55.300 0.218 0.000 1.137 160 M CB -0.477 32.328 32.600 0.340 0.000 1.378 160 M HN 0.157 nan 8.290 nan 0.000 0.426 161 L N 0.608 122.023 121.223 0.319 0.000 2.013 161 L HA -0.138 4.204 4.340 0.002 0.000 0.212 161 L C 2.310 179.198 176.870 0.030 0.000 1.073 161 L CA 2.455 57.421 54.840 0.210 0.000 0.753 161 L CB -1.299 40.809 42.059 0.082 0.000 0.890 161 L HN 0.354 nan 8.230 nan 0.000 0.432 162 A N -0.476 122.310 122.820 -0.056 0.000 1.908 162 A HA -0.282 4.039 4.320 0.002 0.000 0.218 162 A C 2.425 180.005 177.584 -0.006 0.000 1.181 162 A CA 2.000 53.990 52.037 -0.078 0.000 0.627 162 A CB -0.675 18.253 19.000 -0.121 0.000 0.818 162 A HN 0.521 nan 8.150 nan 0.000 0.445 163 R N 0.239 120.754 120.500 0.026 0.000 2.092 163 R HA 0.038 4.379 4.340 0.002 0.000 0.231 163 R C 1.781 178.101 176.300 0.033 0.000 1.119 163 R CA 1.605 57.726 56.100 0.034 0.000 0.970 163 R CB -0.971 29.352 30.300 0.039 0.000 0.864 163 R HN 0.503 nan 8.270 nan 0.000 0.440 164 L N -0.012 121.230 121.223 0.032 0.000 2.141 164 L HA -0.024 4.318 4.340 0.002 0.000 0.209 164 L C 2.444 179.359 176.870 0.074 0.000 1.094 164 L CA 1.213 56.069 54.840 0.028 0.000 0.763 164 L CB -0.640 41.426 42.059 0.012 0.000 0.908 164 L HN 0.321 nan 8.230 nan 0.000 0.437 165 A N -0.258 122.612 122.820 0.083 0.000 1.930 165 A HA -0.110 4.211 4.320 0.002 0.000 0.217 165 A C 2.336 180.061 177.584 0.235 0.000 1.175 165 A CA 1.429 53.568 52.037 0.170 0.000 0.627 165 A CB -0.635 18.358 19.000 -0.013 0.000 0.815 165 A HN 0.181 nan 8.150 nan 0.000 0.443 166 V N 0.487 120.477 119.914 0.127 0.000 2.261 166 V HA -0.215 3.906 4.120 0.002 0.000 0.246 166 V C 2.482 178.635 176.094 0.097 0.000 1.047 166 V CA 2.128 64.497 62.300 0.116 0.000 1.015 166 V CB -0.737 31.127 31.823 0.069 0.000 0.642 166 V HN 0.520 nan 8.190 nan 0.000 0.446 167 E N 0.531 120.773 120.200 0.069 0.000 2.204 167 E HA -0.103 4.249 4.350 0.002 0.000 0.194 167 E C 2.146 178.768 176.600 0.037 0.000 0.989 167 E CA 1.301 57.726 56.400 0.042 0.000 0.824 167 E CB -0.507 29.205 29.700 0.021 0.000 0.756 167 E HN 0.589 nan 8.360 nan 0.000 0.477 168 A N 0.095 122.953 122.820 0.064 0.000 2.239 168 A HA 0.247 4.568 4.320 0.002 0.000 0.209 168 A C 1.691 179.250 177.584 -0.043 0.000 1.171 168 A CA 1.157 53.211 52.037 0.028 0.000 0.768 168 A CB -0.260 18.786 19.000 0.076 0.000 0.790 168 A HN 0.293 nan 8.150 nan 0.000 0.478 169 G N -2.346 106.458 108.800 0.007 0.000 2.163 169 G HA2 -0.211 3.750 3.960 0.002 0.000 0.213 169 G HA3 -0.211 3.750 3.960 0.002 0.000 0.213 169 G C 0.005 174.870 174.900 -0.058 0.000 0.991 169 G CA -0.173 44.903 45.100 -0.039 0.000 0.653 169 G HN 0.274 nan 8.290 nan 0.000 0.518 170 F N 1.879 121.845 119.950 0.027 0.000 2.607 170 F HA 0.219 4.748 4.527 0.003 0.000 0.374 170 F C 1.627 177.475 175.800 0.080 0.000 1.104 170 F CA 0.756 58.782 58.000 0.043 0.000 1.296 170 F CB 0.611 39.629 39.000 0.030 0.000 1.085 170 F HN 0.049 nan 8.300 nan 0.000 0.584 171 D N 1.578 122.147 120.400 0.281 0.000 2.317 171 D HA -0.106 4.535 4.640 0.002 0.000 0.211 171 D C -0.287 176.237 176.300 0.374 0.000 0.966 171 D CA 1.075 55.221 54.000 0.243 0.000 0.876 171 D CB 0.219 41.124 40.800 0.175 0.000 0.927 171 D HN 0.477 nan 8.370 nan 0.000 0.519 172 W N 0.615 122.024 121.300 0.182 0.000 3.439 172 W HA 0.339 5.000 4.660 0.001 0.000 0.323 172 W C -1.854 174.780 176.519 0.192 0.000 1.174 172 W CA -0.579 56.871 57.345 0.176 0.000 1.224 172 W CB 1.154 30.702 29.460 0.147 0.000 1.348 172 W HN -0.473 nan 8.180 nan 0.000 0.498 173 V N 6.289 126.048 119.914 -0.258 0.000 2.686 173 V HA 0.451 4.572 4.120 0.002 0.000 0.306 173 V C -1.755 174.103 176.094 -0.393 0.000 1.065 173 V CA -0.908 61.258 62.300 -0.223 0.000 0.894 173 V CB 1.816 33.586 31.823 -0.089 0.000 1.004 173 V HN 0.309 nan 8.190 nan 0.000 0.424 174 Y N 4.872 124.934 120.300 -0.397 0.000 2.354 174 Y HA 0.476 5.026 4.550 0.001 0.000 0.330 174 Y C -1.143 174.776 175.900 0.032 0.000 1.011 174 Y CA -1.984 55.923 58.100 -0.321 0.000 1.099 174 Y CB 1.560 39.682 38.460 -0.562 0.000 1.179 174 Y HN 0.694 nan 8.280 nan 0.000 0.442 175 Y N 6.454 126.714 120.300 -0.067 0.000 2.623 175 Y HA 0.208 4.760 4.550 0.005 0.000 0.341 175 Y C 1.348 176.963 175.900 -0.476 0.000 1.292 175 Y CA -0.056 57.955 58.100 -0.149 0.000 1.840 175 Y CB -0.236 38.236 38.460 0.020 0.000 1.865 175 Y HN 0.880 nan 8.280 nan 0.000 0.440 176 E N 1.280 121.148 120.200 -0.554 0.000 2.152 176 E HA -0.043 4.309 4.350 0.002 0.000 0.192 176 E C 0.039 176.441 176.600 -0.329 0.000 0.983 176 E CA 0.643 56.475 56.400 -0.946 0.000 0.818 176 E CB 0.332 29.706 29.700 -0.543 0.000 0.758 176 E HN 0.401 nan 8.360 nan 0.000 0.467 177 S N -1.454 114.171 115.700 -0.125 0.000 2.556 177 S HA 0.228 4.699 4.470 0.002 0.000 0.271 177 S C 0.047 174.765 174.600 0.197 0.000 1.135 177 S CA -0.882 57.323 58.200 0.008 0.000 0.858 177 S CB 1.396 64.362 63.200 -0.390 0.000 1.114 177 S HN 0.003 nan 8.310 nan 0.000 0.468 178 K N 1.587 122.012 120.400 0.041 0.000 2.281 178 K HA -0.038 4.284 4.320 0.002 0.000 0.203 178 K C 1.727 178.404 176.600 0.129 0.000 1.046 178 K CA 1.392 57.669 56.287 -0.018 0.000 0.938 178 K CB -0.580 31.767 32.500 -0.253 0.000 0.737 178 K HN 0.612 nan 8.250 nan 0.000 0.458 179 A N 1.202 124.074 122.820 0.086 0.000 2.178 179 A HA -0.026 4.296 4.320 0.002 0.000 0.211 179 A C 0.343 178.087 177.584 0.268 0.000 1.157 179 A CA 0.693 52.840 52.037 0.183 0.000 0.780 179 A CB -0.371 18.708 19.000 0.132 0.000 0.828 179 A HN 0.620 nan 8.150 nan 0.000 0.476 180 H N -3.847 115.334 119.070 0.184 0.000 2.951 180 H HA 0.546 5.104 4.556 0.003 0.000 0.292 180 H C -1.632 173.648 175.328 -0.080 0.000 1.412 180 H CA -1.389 54.611 56.048 -0.080 0.000 1.206 180 H CB -0.118 29.611 29.762 -0.055 0.000 1.862 180 H HN -0.119 nan 8.280 nan 0.000 0.502 181 I N 2.198 122.781 120.570 0.023 0.000 2.377 181 I HA 0.219 4.391 4.170 0.002 0.000 0.293 181 I C 0.107 176.310 176.117 0.143 0.000 0.987 181 I CA -0.286 61.008 61.300 -0.011 0.000 1.185 181 I CB 1.078 38.947 38.000 -0.220 0.000 1.341 181 I HN 0.784 nan 8.210 nan 0.000 0.455 182 H N 5.775 124.898 119.070 0.088 0.000 2.552 182 H HA 0.394 4.952 4.556 0.003 0.000 0.311 182 H C -1.426 173.885 175.328 -0.027 0.000 1.071 182 H CA -0.150 55.959 56.048 0.101 0.000 1.307 182 H CB 1.328 31.254 29.762 0.273 0.000 1.416 182 H HN 0.592 nan 8.280 nan 0.000 0.464 183 C N 4.379 123.351 119.300 -0.547 0.000 2.455 183 C HA 0.563 5.025 4.460 0.002 0.000 0.320 183 C C -0.072 174.634 174.990 -0.472 0.000 1.226 183 C CA -0.601 58.059 59.018 -0.597 0.000 1.569 183 C CB 0.800 27.758 27.740 -1.304 0.000 2.200 183 C HN 0.898 nan 8.230 nan 0.000 0.491 184 S N 1.175 116.880 115.700 0.009 0.000 2.651 184 S HA 0.919 5.390 4.470 0.002 0.000 0.279 184 S C -0.855 173.955 174.600 0.350 0.000 1.148 184 S CA -0.604 57.692 58.200 0.161 0.000 0.837 184 S CB 1.250 64.539 63.200 0.149 0.000 1.138 184 S HN 1.492 nan 8.310 nan 0.000 0.478 185 V N -1.657 118.385 119.914 0.213 0.000 3.040 185 V HA 0.694 4.815 4.120 0.002 0.000 0.312 185 V C -0.573 175.569 176.094 0.080 0.000 1.115 185 V CA -1.254 61.130 62.300 0.140 0.000 0.998 185 V CB 1.161 33.022 31.823 0.065 0.000 1.042 185 V HN 1.028 nan 8.190 nan 0.000 0.433 186 K N 1.604 122.036 120.400 0.054 0.000 2.230 186 K HA 0.622 4.944 4.320 0.002 0.000 0.253 186 K C 0.533 177.139 176.600 0.009 0.000 1.008 186 K CA 0.300 56.604 56.287 0.028 0.000 0.910 186 K CB 0.823 33.335 32.500 0.020 0.000 0.994 186 K HN 1.108 nan 8.250 nan 0.000 0.495 187 A N 1.556 124.375 122.820 -0.001 0.000 2.386 187 A HA -0.007 4.315 4.320 0.002 0.000 0.246 187 A C 0.971 178.540 177.584 -0.024 0.000 1.089 187 A CA -0.195 51.833 52.037 -0.015 0.000 0.790 187 A CB 0.198 19.185 19.000 -0.021 0.000 1.042 187 A HN 0.804 nan 8.150 nan 0.000 0.497 188 E N 0.947 121.126 120.200 -0.035 0.000 2.130 188 E HA -0.163 4.188 4.350 0.002 0.000 0.196 188 E C 0.771 177.351 176.600 -0.033 0.000 0.998 188 E CA 1.449 57.825 56.400 -0.040 0.000 0.806 188 E CB -0.152 29.517 29.700 -0.051 0.000 0.738 188 E HN 0.661 nan 8.360 nan 0.000 0.459 189 N N 1.058 119.740 118.700 -0.031 0.000 2.322 189 N HA -0.017 4.724 4.740 0.002 0.000 0.194 189 N C 0.461 175.959 175.510 -0.020 0.000 1.126 189 N CA 0.111 53.146 53.050 -0.026 0.000 0.845 189 N CB 0.215 38.686 38.487 -0.027 0.000 0.976 189 N HN 0.078 nan 8.380 nan 0.000 0.475 190 S N 0.000 115.689 115.700 -0.018 0.000 2.498 190 S HA 0.000 4.471 4.470 0.002 0.000 0.327 190 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 190 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 190 S HN 0.000 nan 8.310 nan 0.000 0.517