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 1ya7_1_K DATA FIRST_RESID 1 DATA SEQUENCE TTTVGITLKD AVIMATERRV TMENFIMHKN GKKLFQIDTY TGMTIAGLVG DATA SEQUENCE DAQVLVRYMK AELELYRLQR RVNMPIEAVA TLLSNMLNQV KYMPYMVQLL DATA SEQUENCE VGGIDTAPHV FSIDAAGGSV EDIYASTGSG SPFVYGVLES QYSEKMTVDE DATA SEQUENCE GVDLVIRAIS AAKQRDSASG GMIDVAVITR KDGYVQLPTD QIESRIRKLG DATA SEQUENCE LIL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.744 174.700 0.073 0.000 1.109 1 T CA 0.000 62.139 62.100 0.065 0.000 1.349 1 T CB 0.000 68.907 68.868 0.065 0.000 0.612 2 T N 2.409 116.998 114.554 0.059 0.000 2.928 2 T HA 0.778 5.128 4.350 -0.000 0.000 0.296 2 T C -0.382 174.339 174.700 0.035 0.000 1.000 2 T CA -0.783 61.352 62.100 0.057 0.000 0.989 2 T CB 1.655 70.558 68.868 0.058 0.000 1.005 2 T HN 0.906 nan 8.240 nan 0.000 0.442 3 T N -0.388 114.184 114.554 0.031 0.000 2.896 3 T HA 0.865 5.215 4.350 -0.000 0.000 0.297 3 T C -1.220 173.476 174.700 -0.007 0.000 1.108 3 T CA -0.860 61.252 62.100 0.018 0.000 1.004 3 T CB 2.045 70.937 68.868 0.039 0.000 1.159 3 T HN 0.581 nan 8.240 nan 0.000 0.499 4 V N 0.351 120.256 119.914 -0.016 0.000 2.969 4 V HA 0.885 5.005 4.120 -0.000 0.000 0.304 4 V C -0.569 175.517 176.094 -0.013 0.000 1.192 4 V CA 0.108 62.380 62.300 -0.047 0.000 0.962 4 V CB 1.944 33.713 31.823 -0.089 0.000 1.045 4 V HN 1.551 nan 8.190 nan 0.000 0.428 5 G N 5.889 114.687 108.800 -0.004 0.000 2.707 5 G HA2 0.718 4.678 3.960 -0.000 0.000 0.299 5 G HA3 0.718 4.678 3.960 -0.000 0.000 0.299 5 G C -1.176 173.742 174.900 0.031 0.000 1.442 5 G CA -0.410 44.706 45.100 0.026 0.000 1.009 5 G HN 1.360 nan 8.290 nan 0.000 0.515 6 I N 0.026 120.620 120.570 0.041 0.000 2.689 6 I HA 0.857 5.027 4.170 -0.000 0.000 0.299 6 I C -0.084 176.087 176.117 0.090 0.000 1.059 6 I CA -0.930 60.415 61.300 0.074 0.000 1.055 6 I CB 2.733 40.801 38.000 0.113 0.000 1.243 6 I HN 0.482 nan 8.210 nan 0.000 0.425 7 T N 3.573 118.189 114.554 0.103 0.000 2.902 7 T HA 0.740 5.090 4.350 -0.000 0.000 0.283 7 T C -0.249 174.551 174.700 0.167 0.000 1.009 7 T CA -0.655 61.498 62.100 0.089 0.000 1.051 7 T CB 1.885 70.768 68.868 0.025 0.000 0.999 7 T HN 0.645 nan 8.240 nan 0.000 0.474 8 L N 0.859 122.138 121.223 0.094 0.000 2.242 8 L HA 0.524 4.864 4.340 -0.000 0.000 0.261 8 L C 1.725 178.610 176.870 0.026 0.000 1.052 8 L CA -1.440 53.441 54.840 0.070 0.000 0.972 8 L CB 0.950 43.032 42.059 0.037 0.000 1.562 8 L HN 0.625 nan 8.230 nan 0.000 0.509 9 K N 0.029 120.433 120.400 0.006 0.000 2.001 9 K HA -0.129 4.191 4.320 -0.000 0.000 0.214 9 K C 0.080 176.671 176.600 -0.016 0.000 1.050 9 K CA 1.744 58.027 56.287 -0.007 0.000 0.934 9 K CB -0.001 32.492 32.500 -0.012 0.000 0.718 9 K HN 0.462 nan 8.250 nan 0.000 0.443 10 D N -0.840 119.554 120.400 -0.011 0.000 2.740 10 D HA 0.291 4.931 4.640 -0.000 0.000 0.301 10 D C -1.134 175.166 176.300 0.001 0.000 1.408 10 D CA 0.063 54.055 54.000 -0.012 0.000 0.808 10 D CB 1.227 42.022 40.800 -0.009 0.000 1.128 10 D HN 0.187 nan 8.370 nan 0.000 0.465 11 A N 0.209 123.032 122.820 0.005 0.000 2.549 11 A HA 0.645 4.965 4.320 -0.000 0.000 0.297 11 A C -1.002 176.598 177.584 0.026 0.000 1.061 11 A CA -0.521 51.527 52.037 0.018 0.000 0.690 11 A CB 1.988 20.996 19.000 0.013 0.000 1.287 11 A HN -0.033 nan 8.150 nan 0.000 0.402 12 V N 2.195 122.130 119.914 0.035 0.000 2.555 12 V HA 0.555 4.675 4.120 -0.000 0.000 0.302 12 V C -0.558 175.547 176.094 0.018 0.000 1.038 12 V CA -0.288 62.038 62.300 0.042 0.000 0.887 12 V CB 1.619 33.485 31.823 0.072 0.000 0.991 12 V HN 0.720 nan 8.190 nan 0.000 0.434 13 I N 5.044 125.625 120.570 0.018 0.000 2.465 13 I HA 0.559 4.729 4.170 -0.000 0.000 0.291 13 I C -0.490 175.624 176.117 -0.004 0.000 1.014 13 I CA -0.329 60.964 61.300 -0.011 0.000 1.093 13 I CB 1.872 39.869 38.000 -0.006 0.000 1.267 13 I HN 0.417 nan 8.210 nan 0.000 0.431 14 M N 5.316 124.900 119.600 -0.026 0.000 2.395 14 M HA 0.795 5.275 4.480 -0.000 0.000 0.307 14 M C -0.831 175.454 176.300 -0.024 0.000 1.091 14 M CA -0.484 54.814 55.300 -0.003 0.000 0.919 14 M CB 2.596 35.220 32.600 0.039 0.000 1.662 14 M HN 0.677 nan 8.290 nan 0.000 0.440 15 A N 1.353 124.163 122.820 -0.016 0.000 2.572 15 A HA 0.974 5.294 4.320 -0.000 0.000 0.295 15 A C -0.718 176.856 177.584 -0.016 0.000 1.072 15 A CA -0.605 51.416 52.037 -0.026 0.000 0.691 15 A CB 1.880 20.860 19.000 -0.033 0.000 1.291 15 A HN 0.809 nan 8.150 nan 0.000 0.404 16 T N -1.405 113.136 114.554 -0.022 0.000 2.841 16 T HA 0.723 5.073 4.350 -0.000 0.000 0.296 16 T C -0.257 174.434 174.700 -0.016 0.000 1.166 16 T CA -0.372 61.720 62.100 -0.013 0.000 1.007 16 T CB 1.447 70.308 68.868 -0.012 0.000 1.253 16 T HN 0.925 nan 8.240 nan 0.000 0.511 17 E N 0.973 121.171 120.200 -0.004 0.000 3.466 17 E HA 0.599 4.949 4.350 -0.000 0.000 0.265 17 E C 0.490 177.089 176.600 -0.002 0.000 1.291 17 E CA -0.910 55.487 56.400 -0.004 0.000 1.226 17 E CB 0.555 30.256 29.700 0.002 0.000 1.404 17 E HN 0.637 nan 8.360 nan 0.000 0.697 18 R N -1.081 119.422 120.500 0.006 0.000 2.538 18 R HA 0.232 4.572 4.340 -0.000 0.000 0.372 18 R C -0.025 176.296 176.300 0.034 0.000 0.950 18 R CA -0.393 55.714 56.100 0.010 0.000 1.168 18 R CB 0.495 30.796 30.300 0.001 0.000 1.542 18 R HN 0.350 nan 8.270 nan 0.000 0.536 19 R N 1.802 122.325 120.500 0.038 0.000 2.389 19 R HA 0.237 4.577 4.340 -0.000 0.000 0.295 19 R C -0.748 175.590 176.300 0.065 0.000 1.075 19 R CA 0.065 56.196 56.100 0.051 0.000 1.005 19 R CB 0.818 31.143 30.300 0.041 0.000 0.987 19 R HN -0.199 nan 8.270 nan 0.000 0.452 20 V N 4.925 124.890 119.914 0.086 0.000 2.378 20 V HA 0.312 4.432 4.120 -0.000 0.000 0.288 20 V C -0.079 176.053 176.094 0.063 0.000 1.016 20 V CA -0.662 61.694 62.300 0.094 0.000 0.840 20 V CB 1.530 33.447 31.823 0.157 0.000 0.994 20 V HN 1.008 nan 8.190 nan 0.000 0.431 21 T N 2.147 116.732 114.554 0.052 0.000 2.932 21 T HA 0.756 5.106 4.350 -0.000 0.000 0.289 21 T C -0.443 174.269 174.700 0.021 0.000 1.039 21 T CA -0.760 61.365 62.100 0.042 0.000 1.024 21 T CB 2.110 71.020 68.868 0.069 0.000 1.090 21 T HN 0.592 nan 8.240 nan 0.000 0.496 22 M N 2.348 121.952 119.600 0.007 0.000 2.023 22 M HA 0.417 4.897 4.480 -0.000 0.000 0.325 22 M C -0.054 176.298 176.300 0.087 0.000 0.963 22 M CA -0.006 55.304 55.300 0.016 0.000 0.928 22 M CB -0.068 32.499 32.600 -0.055 0.000 1.429 22 M HN 1.037 nan 8.290 nan 0.000 0.404 23 E N 1.648 121.893 120.200 0.073 0.000 3.289 23 E HA -0.329 4.021 4.350 -0.000 0.000 0.386 23 E C 0.150 176.807 176.600 0.096 0.000 1.526 23 E CA 2.301 58.749 56.400 0.080 0.000 1.519 23 E CB -0.689 29.058 29.700 0.078 0.000 1.657 23 E HN 0.871 nan 8.360 nan 0.000 0.479 24 N N -0.193 118.567 118.700 0.100 0.000 2.494 24 N HA -0.012 4.728 4.740 -0.000 0.000 0.182 24 N C -0.031 175.559 175.510 0.133 0.000 1.076 24 N CA 0.376 53.476 53.050 0.084 0.000 0.908 24 N CB -0.100 38.411 38.487 0.040 0.000 0.967 24 N HN 0.102 nan 8.380 nan 0.000 0.449 25 F N 1.970 121.916 119.950 -0.007 0.000 2.434 25 F HA 0.313 4.840 4.527 -0.000 0.000 0.358 25 F C 0.202 175.986 175.800 -0.027 0.000 1.136 25 F CA -1.624 56.365 58.000 -0.018 0.000 1.157 25 F CB -0.227 38.761 39.000 -0.020 0.000 1.167 25 F HN -0.163 nan 8.300 nan 0.000 0.539 26 I N 8.590 129.410 120.570 0.416 0.000 2.372 26 I HA -0.041 4.129 4.170 -0.000 0.000 0.298 26 I C 1.285 177.489 176.117 0.146 0.000 1.137 26 I CA 0.279 61.702 61.300 0.205 0.000 1.314 26 I CB 0.332 38.404 38.000 0.119 0.000 1.444 26 I HN 0.717 nan 8.210 nan 0.000 0.541 27 M N 4.233 123.757 119.600 -0.127 0.000 2.098 27 M HA -0.016 4.464 4.480 -0.000 0.000 0.262 27 M C 0.396 176.322 176.300 -0.624 0.000 1.072 27 M CA 1.408 56.412 55.300 -0.494 0.000 1.133 27 M CB 0.035 32.269 32.600 -0.611 0.000 1.344 27 M HN 0.465 nan 8.290 nan 0.000 0.414 28 H N -0.171 118.894 119.070 -0.009 0.000 2.609 28 H HA 0.288 4.844 4.556 -0.000 0.000 0.344 28 H C -0.206 175.132 175.328 0.016 0.000 1.040 28 H CA -0.395 55.655 56.048 0.004 0.000 1.216 28 H CB 1.214 30.972 29.762 -0.007 0.000 1.529 28 H HN 0.134 nan 8.280 nan 0.000 0.519 29 K N 0.993 121.462 120.400 0.115 0.000 2.361 29 K HA 0.015 4.335 4.320 -0.000 0.000 0.196 29 K C 0.800 177.437 176.600 0.062 0.000 1.039 29 K CA 0.337 56.667 56.287 0.072 0.000 1.001 29 K CB 0.828 33.358 32.500 0.049 0.000 0.795 29 K HN 0.437 nan 8.250 nan 0.000 0.495 30 N N 0.800 119.545 118.700 0.075 0.000 2.571 30 N HA 0.063 4.803 4.740 -0.000 0.000 0.298 30 N C -0.361 175.162 175.510 0.023 0.000 1.671 30 N CA -0.277 52.795 53.050 0.037 0.000 0.900 30 N CB 0.709 39.213 38.487 0.028 0.000 1.365 30 N HN 0.047 nan 8.380 nan 0.000 0.493 31 G N 0.959 109.780 108.800 0.035 0.000 2.636 31 G HA2 0.041 4.001 3.960 -0.000 0.000 0.246 31 G HA3 0.041 4.001 3.960 -0.000 0.000 0.246 31 G C -0.530 174.361 174.900 -0.015 0.000 1.216 31 G CA -0.195 44.908 45.100 0.006 0.000 0.854 31 G HN 0.301 nan 8.290 nan 0.000 0.572 32 K N -0.012 120.378 120.400 -0.018 0.000 2.244 32 K HA 0.417 4.737 4.320 -0.000 0.000 0.260 32 K C 0.045 176.570 176.600 -0.125 0.000 0.951 32 K CA -0.664 55.549 56.287 -0.124 0.000 0.826 32 K CB 0.956 33.341 32.500 -0.191 0.000 1.108 32 K HN 0.445 nan 8.250 nan 0.000 0.433 33 K N 3.137 123.395 120.400 -0.236 0.000 2.517 33 K HA 0.147 4.467 4.320 -0.000 0.000 0.210 33 K C -0.744 175.800 176.600 -0.094 0.000 1.166 33 K CA -0.318 55.943 56.287 -0.044 0.000 1.030 33 K CB 0.685 33.198 32.500 0.022 0.000 0.974 33 K HN 0.302 nan 8.250 nan 0.000 0.585 34 L N 0.597 121.560 121.223 -0.433 0.000 2.381 34 L HA 0.588 4.928 4.340 -0.000 0.000 0.274 34 L C -1.749 174.819 176.870 -0.504 0.000 0.988 34 L CA -0.502 54.203 54.840 -0.225 0.000 0.824 34 L CB 0.970 42.970 42.059 -0.097 0.000 1.263 34 L HN -0.119 nan 8.230 nan 0.000 0.410 35 F N 2.290 122.282 119.950 0.070 0.000 2.578 35 F HA 0.466 4.993 4.527 -0.000 0.000 0.311 35 F C -0.229 175.484 175.800 -0.144 0.000 1.094 35 F CA -0.527 57.462 58.000 -0.018 0.000 0.923 35 F CB 2.006 40.978 39.000 -0.047 0.000 1.230 35 F HN 0.527 nan 8.300 nan 0.000 0.450 36 Q N 3.361 122.988 119.800 -0.289 0.000 2.304 36 Q HA 0.413 4.753 4.340 -0.000 0.000 0.260 36 Q C 0.260 176.104 176.000 -0.260 0.000 0.965 36 Q CA -0.051 55.298 55.803 -0.757 0.000 0.898 36 Q CB 0.892 28.927 28.738 -1.171 0.000 1.196 36 Q HN 0.844 nan 8.270 nan 0.000 0.402 37 I N -0.733 119.732 120.570 -0.176 0.000 4.227 37 I HA 0.543 4.713 4.170 -0.000 0.000 0.334 37 I C -0.275 175.797 176.117 -0.075 0.000 1.341 37 I CA -0.313 60.934 61.300 -0.089 0.000 1.123 37 I CB 0.769 38.742 38.000 -0.046 0.000 1.097 37 I HN 0.406 nan 8.210 nan 0.000 0.399 38 D N -0.259 120.088 120.400 -0.089 0.000 2.725 38 D HA 0.214 4.854 4.640 -0.000 0.000 0.292 38 D C 0.664 176.922 176.300 -0.069 0.000 1.288 38 D CA -0.045 53.929 54.000 -0.043 0.000 0.784 38 D CB 1.765 42.573 40.800 0.013 0.000 1.308 38 D HN -0.122 nan 8.370 nan 0.000 0.429 39 T N 0.023 114.541 114.554 -0.059 0.000 2.653 39 T HA -0.181 4.169 4.350 -0.000 0.000 0.268 39 T C 0.924 175.381 174.700 -0.405 0.000 1.035 39 T CA 1.661 63.615 62.100 -0.243 0.000 1.154 39 T CB -0.312 68.419 68.868 -0.227 0.000 0.862 39 T HN 0.408 nan 8.240 nan 0.000 0.441 40 Y N 0.761 121.114 120.300 0.088 0.000 2.716 40 Y HA 0.383 4.933 4.550 -0.000 0.000 0.260 40 Y C 0.179 176.169 175.900 0.149 0.000 1.141 40 Y CA -0.680 57.498 58.100 0.129 0.000 1.168 40 Y CB 0.422 38.944 38.460 0.103 0.000 1.189 40 Y HN -0.016 nan 8.280 nan 0.000 0.549 41 T N 0.090 114.773 114.554 0.214 0.000 2.879 41 T HA 0.672 5.021 4.350 -0.000 0.000 0.290 41 T C 0.216 175.002 174.700 0.144 0.000 0.993 41 T CA -0.771 61.436 62.100 0.178 0.000 0.975 41 T CB 1.694 70.623 68.868 0.101 0.000 0.981 41 T HN 0.369 nan 8.240 nan 0.000 0.439 42 G N 1.667 110.614 108.800 0.244 0.000 2.600 42 G HA2 0.806 4.766 3.960 -0.000 0.000 0.303 42 G HA3 0.806 4.766 3.960 -0.000 0.000 0.303 42 G C -1.400 173.614 174.900 0.191 0.000 1.253 42 G CA -0.802 44.455 45.100 0.262 0.000 0.974 42 G HN 0.701 nan 8.290 nan 0.000 0.483 43 M N 1.233 120.949 119.600 0.193 0.000 2.378 43 M HA 0.467 4.947 4.480 -0.000 0.000 0.289 43 M C -0.372 176.054 176.300 0.210 0.000 1.136 43 M CA -0.630 54.771 55.300 0.168 0.000 0.917 43 M CB 2.366 35.035 32.600 0.116 0.000 1.669 43 M HN 0.733 nan 8.290 nan 0.000 0.461 44 T N 2.685 117.335 114.554 0.160 0.000 2.929 44 T HA 0.793 5.143 4.350 -0.000 0.000 0.284 44 T C -0.288 174.497 174.700 0.141 0.000 1.014 44 T CA -0.797 61.393 62.100 0.149 0.000 1.051 44 T CB 1.099 70.025 68.868 0.097 0.000 1.028 44 T HN 0.672 nan 8.240 nan 0.000 0.485 45 I N -0.693 119.969 120.570 0.153 0.000 2.646 45 I HA 0.940 5.110 4.170 -0.000 0.000 0.299 45 I C -0.587 175.587 176.117 0.094 0.000 1.036 45 I CA -1.555 59.816 61.300 0.118 0.000 1.074 45 I CB 1.881 39.962 38.000 0.135 0.000 1.258 45 I HN 0.999 nan 8.210 nan 0.000 0.430 46 A N 3.191 126.056 122.820 0.076 0.000 2.594 46 A HA 0.963 5.283 4.320 -0.000 0.000 0.295 46 A C -0.086 177.535 177.584 0.062 0.000 1.071 46 A CA -0.035 52.044 52.037 0.070 0.000 0.685 46 A CB 1.030 20.072 19.000 0.070 0.000 1.285 46 A HN 2.125 nan 8.150 nan 0.000 0.405 47 G N -0.696 108.139 108.800 0.059 0.000 2.445 47 G HA2 0.310 4.270 3.960 -0.000 0.000 0.212 47 G HA3 0.310 4.270 3.960 -0.000 0.000 0.212 47 G C -0.561 174.369 174.900 0.050 0.000 1.217 47 G CA -0.149 44.983 45.100 0.054 0.000 1.002 47 G HN 2.064 nan 8.290 nan 0.000 0.574 48 L N 1.164 122.416 121.223 0.048 0.000 2.477 48 L HA 0.457 4.797 4.340 -0.000 0.000 0.272 48 L C 1.873 178.765 176.870 0.037 0.000 1.157 48 L CA 0.606 55.470 54.840 0.040 0.000 0.889 48 L CB 1.199 43.280 42.059 0.037 0.000 1.158 48 L HN 0.708 nan 8.230 nan 0.000 0.473 49 V N 5.274 125.207 119.914 0.031 0.000 2.287 49 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 49 V C 2.185 178.280 176.094 0.003 0.000 1.053 49 V CA 2.259 64.573 62.300 0.024 0.000 1.027 49 V CB -1.396 30.442 31.823 0.026 0.000 0.646 49 V HN 1.057 nan 8.190 nan 0.000 0.447 50 G N -0.444 108.356 108.800 0.000 0.000 2.440 50 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.218 50 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.218 50 G C 1.246 176.142 174.900 -0.007 0.000 1.154 50 G CA 1.155 46.247 45.100 -0.014 0.000 0.767 50 G HN 0.506 nan 8.290 nan 0.000 0.552 51 D N 1.006 121.429 120.400 0.038 0.000 2.078 51 D HA -0.035 4.605 4.640 -0.000 0.000 0.193 51 D C 2.900 179.211 176.300 0.019 0.000 0.990 51 D CA 1.360 55.437 54.000 0.127 0.000 0.827 51 D CB -0.741 40.176 40.800 0.195 0.000 0.975 51 D HN 0.264 nan 8.370 nan 0.000 0.451 52 A N 0.946 123.761 122.820 -0.009 0.000 1.903 52 A HA -0.307 4.013 4.320 -0.000 0.000 0.219 52 A C 2.139 179.629 177.584 -0.158 0.000 1.191 52 A CA 2.076 54.074 52.037 -0.066 0.000 0.638 52 A CB -0.826 18.172 19.000 -0.004 0.000 0.823 52 A HN 0.291 nan 8.150 nan 0.000 0.451 53 Q N -0.801 118.910 119.800 -0.148 0.000 2.050 53 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 53 Q C 2.193 178.018 176.000 -0.292 0.000 0.980 53 Q CA 1.556 57.224 55.803 -0.226 0.000 0.840 53 Q CB -0.408 28.244 28.738 -0.143 0.000 0.898 53 Q HN 0.487 nan 8.270 nan 0.000 0.424 54 V N 1.410 121.154 119.914 -0.284 0.000 2.324 54 V HA -0.293 3.827 4.120 -0.000 0.000 0.250 54 V C 2.208 177.904 176.094 -0.663 0.000 1.060 54 V CA 1.691 63.708 62.300 -0.471 0.000 1.042 54 V CB -0.509 31.075 31.823 -0.398 0.000 0.650 54 V HN 0.364 nan 8.190 nan 0.000 0.450 55 L N -0.800 120.121 121.223 -0.503 0.000 2.093 55 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 55 L C 2.435 179.129 176.870 -0.293 0.000 1.085 55 L CA 0.949 55.529 54.840 -0.433 0.000 0.755 55 L CB -0.488 41.329 42.059 -0.402 0.000 0.904 55 L HN 0.211 nan 8.230 nan 0.000 0.435 56 V N -0.084 119.629 119.914 -0.335 0.000 2.343 56 V HA -0.291 3.829 4.120 -0.000 0.000 0.247 56 V C 2.581 178.500 176.094 -0.293 0.000 1.051 56 V CA 1.753 63.825 62.300 -0.379 0.000 1.036 56 V CB -0.633 30.744 31.823 -0.742 0.000 0.654 56 V HN 0.431 nan 8.190 nan 0.000 0.451 57 R N -1.258 119.073 120.500 -0.281 0.000 2.096 57 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 57 R C 2.336 178.640 176.300 0.007 0.000 1.127 57 R CA 1.741 57.749 56.100 -0.153 0.000 0.968 57 R CB -0.418 29.792 30.300 -0.150 0.000 0.861 57 R HN 0.577 nan 8.270 nan 0.000 0.440 58 Y N -0.368 119.851 120.300 -0.136 0.000 2.242 58 Y HA -0.157 4.393 4.550 -0.000 0.000 0.291 58 Y C 2.490 178.325 175.900 -0.109 0.000 1.137 58 Y CA 0.069 58.101 58.100 -0.113 0.000 1.181 58 Y CB 0.090 38.469 38.460 -0.134 0.000 0.989 58 Y HN 0.021 nan 8.280 nan 0.000 0.527 59 M N 0.103 119.721 119.600 0.030 0.000 2.193 59 M HA -0.135 4.345 4.480 -0.000 0.000 0.265 59 M C 1.879 178.159 176.300 -0.034 0.000 1.071 59 M CA 1.409 56.693 55.300 -0.027 0.000 1.140 59 M CB -0.863 31.700 32.600 -0.062 0.000 1.369 59 M HN 0.125 nan 8.290 nan 0.000 0.423 60 K N 0.330 120.701 120.400 -0.048 0.000 2.032 60 K HA -0.095 4.225 4.320 -0.000 0.000 0.209 60 K C 2.124 178.713 176.600 -0.017 0.000 1.048 60 K CA 1.588 57.849 56.287 -0.043 0.000 0.927 60 K CB -0.236 32.227 32.500 -0.062 0.000 0.712 60 K HN 0.280 nan 8.250 nan 0.000 0.441 61 A N 1.399 124.219 122.820 0.000 0.000 1.858 61 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 61 A C 2.109 179.698 177.584 0.007 0.000 1.190 61 A CA 1.960 54.002 52.037 0.009 0.000 0.617 61 A CB -0.477 18.538 19.000 0.025 0.000 0.827 61 A HN 0.291 nan 8.150 nan 0.000 0.443 62 E N 0.209 120.410 120.200 0.002 0.000 2.107 62 E HA -0.056 4.294 4.350 -0.000 0.000 0.191 62 E C 1.842 178.462 176.600 0.034 0.000 0.982 62 E CA 0.952 57.356 56.400 0.006 0.000 0.809 62 E CB -0.371 29.315 29.700 -0.024 0.000 0.756 62 E HN 0.554 nan 8.360 nan 0.000 0.459 63 L N 0.372 121.599 121.223 0.006 0.000 2.141 63 L HA -0.077 4.263 4.340 -0.000 0.000 0.209 63 L C 2.567 179.478 176.870 0.067 0.000 1.094 63 L CA 1.630 56.479 54.840 0.014 0.000 0.763 63 L CB -0.558 41.485 42.059 -0.026 0.000 0.908 63 L HN 0.324 nan 8.230 nan 0.000 0.437 64 E N 0.733 120.958 120.200 0.042 0.000 2.028 64 E HA -0.258 4.091 4.350 -0.000 0.000 0.191 64 E C 2.269 178.902 176.600 0.055 0.000 0.988 64 E CA 0.934 57.358 56.400 0.041 0.000 0.799 64 E CB -0.007 29.702 29.700 0.015 0.000 0.755 64 E HN 0.201 nan 8.360 nan 0.000 0.447 65 L N 0.626 121.879 121.223 0.050 0.000 1.990 65 L HA -0.235 4.105 4.340 -0.000 0.000 0.213 65 L C 2.284 179.195 176.870 0.068 0.000 1.072 65 L CA 2.119 56.984 54.840 0.043 0.000 0.755 65 L CB -1.073 41.004 42.059 0.031 0.000 0.889 65 L HN 0.340 nan 8.230 nan 0.000 0.432 66 Y N 0.307 120.596 120.300 -0.018 0.000 2.114 66 Y HA -0.319 4.231 4.550 -0.000 0.000 0.282 66 Y C 2.941 178.837 175.900 -0.006 0.000 1.165 66 Y CA 2.498 60.589 58.100 -0.015 0.000 1.148 66 Y CB -0.312 38.137 38.460 -0.018 0.000 0.972 66 Y HN 0.230 nan 8.280 nan 0.000 0.504 67 R N -0.271 120.356 120.500 0.212 0.000 2.081 67 R HA -0.171 4.169 4.340 -0.000 0.000 0.235 67 R C 1.993 178.308 176.300 0.025 0.000 1.131 67 R CA 1.686 57.864 56.100 0.130 0.000 0.960 67 R CB -0.504 29.875 30.300 0.130 0.000 0.856 67 R HN 0.384 nan 8.270 nan 0.000 0.436 68 L N 1.397 122.629 121.223 0.014 0.000 2.042 68 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 68 L C 2.420 179.261 176.870 -0.048 0.000 1.076 68 L CA 1.808 56.642 54.840 -0.011 0.000 0.749 68 L CB -0.832 41.223 42.059 -0.006 0.000 0.893 68 L HN 0.273 nan 8.230 nan 0.000 0.432 69 Q N -1.574 118.172 119.800 -0.091 0.000 2.137 69 Q HA -0.114 4.226 4.340 -0.000 0.000 0.198 69 Q C 2.125 178.015 176.000 -0.183 0.000 0.960 69 Q CA 1.022 56.743 55.803 -0.137 0.000 0.847 69 Q CB 0.073 28.703 28.738 -0.179 0.000 0.915 69 Q HN 0.233 nan 8.270 nan 0.000 0.448 70 R N -0.222 120.122 120.500 -0.260 0.000 2.254 70 R HA 0.187 4.527 4.340 -0.000 0.000 0.195 70 R C 0.191 176.431 176.300 -0.100 0.000 0.957 70 R CA 0.183 56.133 56.100 -0.249 0.000 1.024 70 R CB 0.318 30.346 30.300 -0.453 0.000 0.952 70 R HN 0.088 nan 8.270 nan 0.000 0.484 71 R N -1.103 119.364 120.500 -0.056 0.000 4.000 71 R HA -0.147 4.193 4.340 -0.000 0.000 0.362 71 R C -0.596 175.719 176.300 0.025 0.000 1.183 71 R CA 1.088 57.184 56.100 -0.008 0.000 1.011 71 R CB -2.283 28.011 30.300 -0.011 0.000 1.501 71 R HN 0.232 nan 8.270 nan 0.000 0.553 72 V N -3.589 116.352 119.914 0.045 0.000 3.078 72 V HA 0.513 4.633 4.120 -0.000 0.000 0.311 72 V C -0.050 176.147 176.094 0.171 0.000 1.138 72 V CA -1.337 61.020 62.300 0.095 0.000 1.007 72 V CB 2.225 34.099 31.823 0.085 0.000 1.045 72 V HN 0.128 nan 8.190 nan 0.000 0.432 73 N N 2.093 120.896 118.700 0.171 0.000 2.492 73 N HA 0.357 5.097 4.740 -0.000 0.000 0.262 73 N C -0.032 175.582 175.510 0.175 0.000 1.202 73 N CA -0.167 52.995 53.050 0.186 0.000 0.926 73 N CB 0.679 39.276 38.487 0.185 0.000 1.078 73 N HN 0.922 nan 8.380 nan 0.000 0.454 74 M N 3.121 122.767 119.600 0.077 0.000 2.290 74 M HA 0.031 4.511 4.480 -0.000 0.000 0.356 74 M C -2.139 174.094 176.300 -0.112 0.000 1.448 74 M CA -0.816 54.330 55.300 -0.257 0.000 0.993 74 M CB 0.422 32.640 32.600 -0.637 0.000 1.934 74 M HN 0.334 nan 8.290 nan 0.000 0.461 75 P HA -0.055 nan 4.420 nan 0.000 0.267 75 P C 0.576 177.805 177.300 -0.118 0.000 1.200 75 P CA -0.291 62.773 63.100 -0.061 0.000 0.772 75 P CB 0.342 32.008 31.700 -0.058 0.000 0.855 76 I N 1.997 122.532 120.570 -0.059 0.000 2.264 76 I HA -0.203 3.967 4.170 -0.000 0.000 0.248 76 I C 2.014 177.927 176.117 -0.340 0.000 1.111 76 I CA 1.690 62.948 61.300 -0.070 0.000 1.382 76 I CB -1.436 36.664 38.000 0.167 0.000 1.060 76 I HN 0.554 nan 8.210 nan 0.000 0.418 77 E N 1.019 120.983 120.200 -0.394 0.000 2.153 77 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 77 E C 2.292 178.609 176.600 -0.472 0.000 0.988 77 E CA 1.317 57.346 56.400 -0.618 0.000 0.811 77 E CB 0.078 29.624 29.700 -0.257 0.000 0.746 77 E HN 0.464 nan 8.360 nan 0.000 0.466 78 A N 0.155 122.787 122.820 -0.312 0.000 1.929 78 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 78 A C 2.345 179.751 177.584 -0.297 0.000 1.176 78 A CA 1.159 53.036 52.037 -0.267 0.000 0.628 78 A CB -0.457 18.394 19.000 -0.249 0.000 0.816 78 A HN 0.206 nan 8.150 nan 0.000 0.444 79 V N -0.015 119.713 119.914 -0.309 0.000 2.343 79 V HA -0.264 3.855 4.120 -0.000 0.000 0.247 79 V C 3.024 178.954 176.094 -0.272 0.000 1.051 79 V CA 2.001 64.145 62.300 -0.260 0.000 1.036 79 V CB -1.251 30.456 31.823 -0.193 0.000 0.654 79 V HN 0.595 nan 8.190 nan 0.000 0.451 80 A N -0.436 122.132 122.820 -0.421 0.000 1.969 80 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 80 A C 2.381 179.791 177.584 -0.289 0.000 1.169 80 A CA 2.277 54.055 52.037 -0.431 0.000 0.635 80 A CB -0.790 17.669 19.000 -0.902 0.000 0.810 80 A HN 0.508 nan 8.150 nan 0.000 0.445 81 T N 0.040 114.423 114.554 -0.285 0.000 2.812 81 T HA -0.079 4.271 4.350 -0.000 0.000 0.264 81 T C 1.831 176.453 174.700 -0.130 0.000 1.042 81 T CA 1.304 63.297 62.100 -0.178 0.000 1.140 81 T CB -0.336 68.435 68.868 -0.162 0.000 0.870 81 T HN 0.296 nan 8.240 nan 0.000 0.445 82 L N 1.147 122.282 121.223 -0.146 0.000 1.989 82 L HA -0.018 4.322 4.340 -0.000 0.000 0.211 82 L C 2.192 179.007 176.870 -0.092 0.000 1.071 82 L CA 1.669 56.441 54.840 -0.113 0.000 0.749 82 L CB -0.850 41.129 42.059 -0.134 0.000 0.890 82 L HN 0.228 nan 8.230 nan 0.000 0.431 83 L N -1.161 119.999 121.223 -0.106 0.000 2.046 83 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 83 L C 2.762 179.600 176.870 -0.054 0.000 1.077 83 L CA 1.646 56.437 54.840 -0.081 0.000 0.747 83 L CB -0.595 41.412 42.059 -0.086 0.000 0.896 83 L HN 0.496 nan 8.230 nan 0.000 0.432 84 S N -0.060 115.603 115.700 -0.061 0.000 2.356 84 S HA -0.203 4.267 4.470 -0.000 0.000 0.223 84 S C 1.874 176.459 174.600 -0.025 0.000 1.032 84 S CA 1.637 59.814 58.200 -0.038 0.000 1.005 84 S CB -0.273 62.897 63.200 -0.049 0.000 0.867 84 S HN 0.442 nan 8.310 nan 0.000 0.449 85 N N 1.276 119.956 118.700 -0.033 0.000 2.069 85 N HA -0.069 4.671 4.740 -0.000 0.000 0.191 85 N C 1.858 177.368 175.510 0.001 0.000 1.031 85 N CA 1.808 54.847 53.050 -0.019 0.000 0.852 85 N CB -0.558 37.914 38.487 -0.026 0.000 1.018 85 N HN 0.521 nan 8.380 nan 0.000 0.423 86 M N 0.406 120.008 119.600 0.003 0.000 2.117 86 M HA -0.076 4.404 4.480 -0.000 0.000 0.262 86 M C 2.079 178.441 176.300 0.102 0.000 1.065 86 M CA 1.249 56.574 55.300 0.043 0.000 1.114 86 M CB -0.268 32.347 32.600 0.025 0.000 1.361 86 M HN 0.054 nan 8.290 nan 0.000 0.408 87 L N -0.453 120.820 121.223 0.083 0.000 2.109 87 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 87 L C 2.428 179.335 176.870 0.061 0.000 1.086 87 L CA 0.922 55.840 54.840 0.131 0.000 0.760 87 L CB -0.925 41.186 42.059 0.088 0.000 0.910 87 L HN 0.480 nan 8.230 nan 0.000 0.437 88 N N 0.411 119.121 118.700 0.017 0.000 2.244 88 N HA -0.213 4.527 4.740 -0.000 0.000 0.183 88 N C 1.791 177.289 175.510 -0.020 0.000 1.016 88 N CA 1.195 54.232 53.050 -0.021 0.000 0.866 88 N CB 0.122 38.594 38.487 -0.024 0.000 0.980 88 N HN 0.459 nan 8.380 nan 0.000 0.430 89 Q N -0.012 119.797 119.800 0.014 0.000 2.291 89 Q HA -0.063 4.277 4.340 -0.000 0.000 0.205 89 Q C 1.343 177.359 176.000 0.028 0.000 0.970 89 Q CA 0.996 56.813 55.803 0.024 0.000 0.876 89 Q CB 0.285 29.044 28.738 0.035 0.000 0.935 89 Q HN 0.370 nan 8.270 nan 0.000 0.455 90 V N -2.287 117.642 119.914 0.025 0.000 3.006 90 V HA 0.149 4.269 4.120 -0.000 0.000 0.357 90 V C 1.158 177.224 176.094 -0.047 0.000 1.377 90 V CA -0.206 62.094 62.300 -0.000 0.000 1.198 90 V CB -0.005 31.804 31.823 -0.023 0.000 1.216 90 V HN 0.191 nan 8.190 nan 0.000 0.520 91 K N -0.375 119.961 120.400 -0.107 0.000 2.360 91 K HA -0.098 4.222 4.320 -0.000 0.000 0.201 91 K C 1.363 177.790 176.600 -0.288 0.000 1.046 91 K CA 1.993 58.145 56.287 -0.225 0.000 0.945 91 K CB -0.553 31.741 32.500 -0.344 0.000 0.750 91 K HN 0.579 nan 8.250 nan 0.000 0.464 92 Y N 0.200 120.492 120.300 -0.014 0.000 2.478 92 Y HA 0.260 4.810 4.550 -0.000 0.000 0.261 92 Y C 0.928 176.809 175.900 -0.032 0.000 1.127 92 Y CA -0.344 57.745 58.100 -0.017 0.000 1.288 92 Y CB 0.618 39.071 38.460 -0.012 0.000 1.084 92 Y HN -0.016 nan 8.280 nan 0.000 0.530 93 M N 2.398 122.027 119.600 0.049 0.000 2.854 93 M HA 0.296 4.776 4.480 -0.000 0.000 0.203 93 M C -2.956 173.268 176.300 -0.126 0.000 1.069 93 M CA -1.394 53.888 55.300 -0.030 0.000 0.803 93 M CB 0.370 32.947 32.600 -0.039 0.000 1.380 93 M HN -0.151 nan 8.290 nan 0.000 0.494 94 P HA 0.196 nan 4.420 nan 0.000 0.276 94 P C -1.097 176.080 177.300 -0.205 0.000 1.244 94 P CA -0.187 62.839 63.100 -0.124 0.000 0.801 94 P CB 0.540 32.212 31.700 -0.046 0.000 1.006 95 Y N 0.831 121.128 120.300 -0.004 0.000 2.537 95 Y HA 0.126 4.676 4.550 -0.000 0.000 0.339 95 Y C 1.557 177.452 175.900 -0.007 0.000 1.066 95 Y CA 0.074 58.170 58.100 -0.008 0.000 1.357 95 Y CB -0.098 38.356 38.460 -0.010 0.000 1.175 95 Y HN 0.087 nan 8.280 nan 0.000 0.525 96 M N 6.187 125.851 119.600 0.106 0.000 3.596 96 M HA 0.248 4.728 4.480 -0.000 0.000 0.219 96 M C -0.794 175.551 176.300 0.076 0.000 1.471 96 M CA -0.269 55.072 55.300 0.068 0.000 1.644 96 M CB -0.672 31.951 32.600 0.038 0.000 1.083 96 M HN 0.441 nan 8.290 nan 0.000 0.579 97 V N -1.232 118.733 119.914 0.085 0.000 3.078 97 V HA 0.602 4.722 4.120 -0.000 0.000 0.311 97 V C -1.064 175.065 176.094 0.059 0.000 1.138 97 V CA -0.920 61.421 62.300 0.069 0.000 1.007 97 V CB 2.308 34.169 31.823 0.062 0.000 1.045 97 V HN 0.534 nan 8.190 nan 0.000 0.432 98 Q N 2.013 121.847 119.800 0.057 0.000 2.333 98 Q HA 0.766 5.106 4.340 -0.000 0.000 0.267 98 Q C -1.517 174.518 176.000 0.059 0.000 1.012 98 Q CA -0.584 55.254 55.803 0.058 0.000 0.824 98 Q CB 2.492 31.269 28.738 0.065 0.000 1.290 98 Q HN 0.763 nan 8.270 nan 0.000 0.449 99 L N 2.968 124.226 121.223 0.058 0.000 2.362 99 L HA 0.590 4.930 4.340 -0.000 0.000 0.271 99 L C -0.847 176.071 176.870 0.081 0.000 1.002 99 L CA -0.798 54.078 54.840 0.060 0.000 0.818 99 L CB 1.566 43.646 42.059 0.034 0.000 1.298 99 L HN 0.384 nan 8.230 nan 0.000 0.420 100 L N 3.251 124.529 121.223 0.092 0.000 2.307 100 L HA 0.592 4.932 4.340 -0.000 0.000 0.284 100 L C -0.718 176.226 176.870 0.123 0.000 1.023 100 L CA -0.801 54.106 54.840 0.111 0.000 0.810 100 L CB 2.141 44.260 42.059 0.100 0.000 1.231 100 L HN 0.280 nan 8.230 nan 0.000 0.423 101 V N 2.316 122.324 119.914 0.157 0.000 2.409 101 V HA 0.726 4.846 4.120 -0.000 0.000 0.291 101 V C 0.324 176.555 176.094 0.229 0.000 1.020 101 V CA -0.348 62.049 62.300 0.162 0.000 0.848 101 V CB 1.688 33.574 31.823 0.106 0.000 0.990 101 V HN 0.891 nan 8.190 nan 0.000 0.430 102 G N 2.421 111.343 108.800 0.203 0.000 2.571 102 G HA2 0.867 4.827 3.960 -0.000 0.000 0.304 102 G HA3 0.867 4.827 3.960 -0.000 0.000 0.304 102 G C -0.407 174.629 174.900 0.226 0.000 1.314 102 G CA -0.139 45.091 45.100 0.217 0.000 0.975 102 G HN 1.177 nan 8.290 nan 0.000 0.485 103 G N -0.527 108.417 108.800 0.241 0.000 2.340 103 G HA2 0.460 4.420 3.960 -0.000 0.000 0.299 103 G HA3 0.460 4.420 3.960 -0.000 0.000 0.299 103 G C -1.750 173.284 174.900 0.223 0.000 1.291 103 G CA -0.754 44.490 45.100 0.239 0.000 0.841 103 G HN 0.669 nan 8.290 nan 0.000 0.500 104 I N 1.788 122.484 120.570 0.210 0.000 2.436 104 I HA 0.368 4.538 4.170 -0.000 0.000 0.289 104 I C -0.241 175.924 176.117 0.079 0.000 1.010 104 I CA -0.514 60.855 61.300 0.114 0.000 1.098 104 I CB 1.609 39.640 38.000 0.051 0.000 1.266 104 I HN 0.833 nan 8.210 nan 0.000 0.434 105 D N 3.008 123.476 120.400 0.114 0.000 2.931 105 D HA 0.001 4.641 4.640 -0.000 0.000 0.241 105 D C 1.367 177.667 176.300 0.000 0.000 1.494 105 D CA 0.610 54.641 54.000 0.051 0.000 1.260 105 D CB -0.252 40.615 40.800 0.112 0.000 0.953 105 D HN 0.459 nan 8.370 nan 0.000 0.240 106 T N -2.483 112.107 114.554 0.059 0.000 3.044 106 T HA 0.621 4.971 4.350 -0.000 0.000 0.250 106 T C 0.661 175.361 174.700 0.001 0.000 1.081 106 T CA 0.165 62.278 62.100 0.021 0.000 1.040 106 T CB 0.052 68.945 68.868 0.041 0.000 0.962 106 T HN 0.521 nan 8.240 nan 0.000 0.506 107 A N 1.302 124.116 122.820 -0.009 0.000 2.594 107 A HA 0.776 5.096 4.320 -0.000 0.000 0.291 107 A C -3.270 174.097 177.584 -0.361 0.000 1.105 107 A CA -2.039 49.898 52.037 -0.166 0.000 0.694 107 A CB 1.010 19.898 19.000 -0.187 0.000 1.291 107 A HN 0.054 nan 8.150 nan 0.000 0.410 108 P HA 0.474 nan 4.420 nan 0.000 0.275 108 P C -1.119 175.843 177.300 -0.563 0.000 1.227 108 P CA 0.320 63.252 63.100 -0.281 0.000 0.781 108 P CB 0.458 32.082 31.700 -0.127 0.000 0.906 109 H N -0.084 119.019 119.070 0.056 0.000 2.894 109 H HA 0.451 5.007 4.556 -0.000 0.000 0.367 109 H C -1.145 174.197 175.328 0.023 0.000 1.144 109 H CA -0.701 55.353 56.048 0.009 0.000 1.180 109 H CB 1.790 31.646 29.762 0.156 0.000 1.758 109 H HN 0.067 nan 8.280 nan 0.000 0.541 110 V N 3.588 123.501 119.914 -0.002 0.000 2.531 110 V HA 0.345 4.465 4.120 -0.000 0.000 0.301 110 V C -0.897 175.103 176.094 -0.157 0.000 1.034 110 V CA -0.583 61.730 62.300 0.022 0.000 0.865 110 V CB 1.387 33.213 31.823 0.005 0.000 0.995 110 V HN 0.476 nan 8.190 nan 0.000 0.424 111 F N 2.077 122.062 119.950 0.058 0.000 2.532 111 F HA 0.624 5.151 4.527 -0.000 0.000 0.321 111 F C 0.464 176.284 175.800 0.033 0.000 1.089 111 F CA -0.467 57.552 58.000 0.033 0.000 0.926 111 F CB 2.293 41.301 39.000 0.012 0.000 1.168 111 F HN 0.390 nan 8.300 nan 0.000 0.459 112 S N 3.465 119.290 115.700 0.208 0.000 2.456 112 S HA 0.778 5.248 4.470 -0.000 0.000 0.316 112 S C -0.984 173.692 174.600 0.127 0.000 1.089 112 S CA -0.398 57.887 58.200 0.141 0.000 1.101 112 S CB 0.045 63.307 63.200 0.103 0.000 0.995 112 S HN 0.409 nan 8.310 nan 0.000 0.468 113 I N 4.668 125.296 120.570 0.096 0.000 2.436 113 I HA 0.391 4.561 4.170 -0.000 0.000 0.289 113 I C -0.118 176.029 176.117 0.049 0.000 1.010 113 I CA -0.663 60.675 61.300 0.062 0.000 1.098 113 I CB 1.970 39.991 38.000 0.034 0.000 1.266 113 I HN 0.649 nan 8.210 nan 0.000 0.434 114 D N 4.763 125.187 120.400 0.040 0.000 2.478 114 D HA 0.506 5.146 4.640 -0.000 0.000 0.263 114 D C 1.010 177.329 176.300 0.033 0.000 1.153 114 D CA -0.604 53.417 54.000 0.035 0.000 1.038 114 D CB 0.884 41.700 40.800 0.027 0.000 1.120 114 D HN 0.472 nan 8.370 nan 0.000 0.564 115 A N -0.594 122.245 122.820 0.033 0.000 2.121 115 A HA 0.241 4.561 4.320 -0.000 0.000 0.218 115 A C 1.794 179.390 177.584 0.020 0.000 1.154 115 A CA 1.290 53.352 52.037 0.043 0.000 0.679 115 A CB -0.907 18.115 19.000 0.036 0.000 0.795 115 A HN 0.656 nan 8.150 nan 0.000 0.458 116 A N -1.685 121.131 122.820 -0.007 0.000 2.460 116 A HA 0.466 4.786 4.320 -0.000 0.000 0.258 116 A C 1.542 179.112 177.584 -0.023 0.000 1.300 116 A CA 0.852 52.865 52.037 -0.040 0.000 0.913 116 A CB -0.899 18.060 19.000 -0.068 0.000 1.031 116 A HN 1.725 nan 8.150 nan 0.000 0.512 117 G N -1.036 107.764 108.800 0.001 0.000 2.155 117 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.257 117 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.257 117 G C 0.700 175.599 174.900 -0.002 0.000 0.983 117 G CA 0.236 45.336 45.100 -0.000 0.000 0.676 117 G HN 1.461 nan 8.290 nan 0.000 0.528 118 G N -0.316 108.486 108.800 0.004 0.000 2.378 118 G HA2 0.526 4.486 3.960 -0.000 0.000 0.255 118 G HA3 0.526 4.486 3.960 -0.000 0.000 0.255 118 G C 0.027 174.946 174.900 0.032 0.000 1.270 118 G CA 0.968 46.075 45.100 0.013 0.000 0.876 118 G HN 1.179 nan 8.290 nan 0.000 0.521 119 S N 0.976 116.704 115.700 0.047 0.000 2.614 119 S HA 0.612 5.081 4.470 -0.000 0.000 0.288 119 S C -0.795 173.892 174.600 0.145 0.000 1.137 119 S CA -0.574 57.682 58.200 0.093 0.000 0.992 119 S CB 1.410 64.642 63.200 0.054 0.000 1.026 119 S HN 0.597 nan 8.310 nan 0.000 0.486 120 V N 4.440 124.460 119.914 0.176 0.000 2.686 120 V HA 0.475 4.595 4.120 -0.000 0.000 0.306 120 V C -0.063 176.061 176.094 0.049 0.000 1.065 120 V CA -0.885 61.486 62.300 0.118 0.000 0.894 120 V CB 1.768 33.612 31.823 0.036 0.000 1.004 120 V HN 0.914 nan 8.190 nan 0.000 0.424 121 E N 2.861 122.981 120.200 -0.134 0.000 2.354 121 E HA 0.363 4.713 4.350 -0.000 0.000 0.269 121 E C -1.134 175.286 176.600 -0.299 0.000 1.036 121 E CA -0.066 55.995 56.400 -0.564 0.000 0.876 121 E CB 0.989 30.225 29.700 -0.773 0.000 1.009 121 E HN 0.754 nan 8.360 nan 0.000 0.416 122 D N 2.655 122.877 120.400 -0.296 0.000 2.596 122 D HA 0.187 4.827 4.640 -0.000 0.000 0.262 122 D C 0.615 176.769 176.300 -0.243 0.000 1.210 122 D CA -0.568 53.290 54.000 -0.236 0.000 0.873 122 D CB 1.285 41.966 40.800 -0.198 0.000 1.408 122 D HN 0.428 nan 8.370 nan 0.000 0.441 123 I N 0.484 120.874 120.570 -0.300 0.000 2.439 123 I HA -0.086 4.084 4.170 -0.000 0.000 0.251 123 I C 0.096 176.072 176.117 -0.236 0.000 1.139 123 I CA 0.980 62.126 61.300 -0.256 0.000 1.438 123 I CB -0.000 37.846 38.000 -0.257 0.000 1.085 123 I HN 0.332 nan 8.210 nan 0.000 0.427 124 Y N -1.304 118.850 120.300 -0.244 0.000 2.670 124 Y HA 0.837 5.387 4.550 -0.000 0.000 0.334 124 Y C -0.869 174.951 175.900 -0.133 0.000 1.185 124 Y CA -1.803 56.154 58.100 -0.239 0.000 1.053 124 Y CB 0.669 38.882 38.460 -0.413 0.000 1.298 124 Y HN -0.220 nan 8.280 nan 0.000 0.459 125 A N 0.754 123.651 122.820 0.128 0.000 2.601 125 A HA 0.806 5.126 4.320 -0.000 0.000 0.291 125 A C -1.492 176.042 177.584 -0.083 0.000 1.075 125 A CA -0.174 51.915 52.037 0.086 0.000 0.671 125 A CB 1.424 20.485 19.000 0.102 0.000 1.277 125 A HN 1.348 nan 8.150 nan 0.000 0.417 126 S N -0.683 114.946 115.700 -0.119 0.000 2.541 126 S HA 0.868 5.338 4.470 -0.000 0.000 0.271 126 S C -0.456 174.192 174.600 0.080 0.000 1.133 126 S CA 0.382 58.508 58.200 -0.122 0.000 0.876 126 S CB 1.612 64.582 63.200 -0.383 0.000 1.105 126 S HN 2.051 nan 8.310 nan 0.000 0.470 127 T N 0.281 114.877 114.554 0.070 0.000 2.887 127 T HA 0.940 5.290 4.350 -0.000 0.000 0.292 127 T C 0.466 175.218 174.700 0.087 0.000 1.087 127 T CA -0.029 62.130 62.100 0.098 0.000 1.009 127 T CB 0.787 69.707 68.868 0.088 0.000 1.203 127 T HN 2.077 nan 8.240 nan 0.000 0.518 128 G N 0.613 109.466 108.800 0.089 0.000 2.710 128 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.668 128 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.668 128 G C 0.732 175.691 174.900 0.098 0.000 1.320 128 G CA 0.455 45.607 45.100 0.086 0.000 0.860 128 G HN 1.906 nan 8.290 nan 0.000 0.538 129 S N -1.051 114.710 115.700 0.102 0.000 2.419 129 S HA 0.058 4.528 4.470 -0.000 0.000 0.235 129 S C 2.388 177.102 174.600 0.191 0.000 1.019 129 S CA 2.007 60.281 58.200 0.123 0.000 0.982 129 S CB -0.275 62.996 63.200 0.119 0.000 0.789 129 S HN 2.142 nan 8.310 nan 0.000 0.490 130 G N 1.488 110.410 108.800 0.202 0.000 2.712 130 G HA2 0.030 3.990 3.960 -0.000 0.000 0.212 130 G HA3 0.030 3.990 3.960 -0.000 0.000 0.212 130 G C 1.528 176.598 174.900 0.283 0.000 1.142 130 G CA 0.591 45.891 45.100 0.333 0.000 0.789 130 G HN 0.711 nan 8.290 nan 0.000 0.535 131 S N 1.815 117.609 115.700 0.158 0.000 2.387 131 S HA -0.087 4.383 4.470 -0.000 0.000 0.230 131 S C 0.209 174.913 174.600 0.173 0.000 1.035 131 S CA 1.405 59.690 58.200 0.141 0.000 1.014 131 S CB -1.121 62.193 63.200 0.190 0.000 0.836 131 S HN 0.311 nan 8.310 nan 0.000 0.466 132 P HA 0.008 nan 4.420 nan 0.000 0.217 132 P C 0.973 178.157 177.300 -0.194 0.000 1.150 132 P CA 0.925 63.943 63.100 -0.136 0.000 0.832 132 P CB -0.276 31.177 31.700 -0.412 0.000 0.787 133 F N -0.713 119.288 119.950 0.086 0.000 2.113 133 F HA -0.135 4.392 4.527 -0.000 0.000 0.297 133 F C 2.454 178.271 175.800 0.028 0.000 1.103 133 F CA 0.916 58.946 58.000 0.049 0.000 1.248 133 F CB -1.891 37.126 39.000 0.027 0.000 0.999 133 F HN -0.279 nan 8.300 nan 0.000 0.475 134 V N -0.687 119.322 119.914 0.159 0.000 2.252 134 V HA -0.351 3.769 4.120 -0.000 0.000 0.249 134 V C 2.154 178.200 176.094 -0.080 0.000 1.056 134 V CA 1.973 64.270 62.300 -0.005 0.000 1.022 134 V CB -0.894 30.875 31.823 -0.090 0.000 0.641 134 V HN 0.274 nan 8.190 nan 0.000 0.445 135 Y N 1.265 121.561 120.300 -0.006 0.000 2.256 135 Y HA -0.165 4.385 4.550 -0.000 0.000 0.288 135 Y C 2.447 178.342 175.900 -0.008 0.000 1.155 135 Y CA 1.480 59.578 58.100 -0.003 0.000 1.203 135 Y CB -1.178 37.294 38.460 0.022 0.000 0.980 135 Y HN 0.278 nan 8.280 nan 0.000 0.530 136 G N -0.369 108.515 108.800 0.141 0.000 2.514 136 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.217 136 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.217 136 G C 1.830 176.765 174.900 0.058 0.000 1.198 136 G CA 1.711 46.867 45.100 0.092 0.000 0.780 136 G HN 0.278 nan 8.290 nan 0.000 0.565 137 V N 1.095 121.029 119.914 0.034 0.000 2.287 137 V HA -0.154 3.966 4.120 -0.000 0.000 0.248 137 V C 2.933 178.999 176.094 -0.046 0.000 1.053 137 V CA 1.657 63.956 62.300 -0.002 0.000 1.027 137 V CB -0.518 31.299 31.823 -0.011 0.000 0.646 137 V HN 0.341 nan 8.190 nan 0.000 0.447 138 L N -0.691 120.451 121.223 -0.136 0.000 2.109 138 L HA -0.093 4.247 4.340 -0.000 0.000 0.207 138 L C 2.750 179.542 176.870 -0.130 0.000 1.086 138 L CA 1.208 55.869 54.840 -0.298 0.000 0.760 138 L CB -0.700 40.858 42.059 -0.834 0.000 0.910 138 L HN 0.306 nan 8.230 nan 0.000 0.437 139 E N -0.171 120.040 120.200 0.018 0.000 2.085 139 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 139 E C 2.368 179.029 176.600 0.101 0.000 0.994 139 E CA 1.627 58.110 56.400 0.138 0.000 0.801 139 E CB -0.151 29.639 29.700 0.150 0.000 0.743 139 E HN 0.292 nan 8.360 nan 0.000 0.453 140 S N -0.099 115.637 115.700 0.061 0.000 2.371 140 S HA -0.101 4.369 4.470 -0.000 0.000 0.224 140 S C 1.637 176.262 174.600 0.041 0.000 1.029 140 S CA 1.110 59.339 58.200 0.048 0.000 0.978 140 S CB 0.162 63.383 63.200 0.035 0.000 0.833 140 S HN 0.210 nan 8.310 nan 0.000 0.466 141 Q N -1.397 118.423 119.800 0.032 0.000 2.214 141 Q HA 0.246 4.586 4.340 -0.000 0.000 0.229 141 Q C -0.581 175.432 176.000 0.022 0.000 0.835 141 Q CA -0.321 55.491 55.803 0.015 0.000 0.953 141 Q CB 0.513 29.249 28.738 -0.004 0.000 1.131 141 Q HN 0.615 nan 8.270 nan 0.000 0.501 142 Y N 1.373 121.628 120.300 -0.074 0.000 2.425 142 Y HA 0.231 4.781 4.550 -0.000 0.000 0.331 142 Y C -0.392 175.515 175.900 0.012 0.000 1.157 142 Y CA 0.259 58.322 58.100 -0.062 0.000 1.372 142 Y CB 0.972 39.358 38.460 -0.123 0.000 1.253 142 Y HN -0.196 nan 8.280 nan 0.000 0.536 143 S N 4.071 119.313 115.700 -0.764 0.000 2.538 143 S HA 0.269 4.739 4.470 -0.000 0.000 0.288 143 S C 0.283 174.324 174.600 -0.930 0.000 1.108 143 S CA -0.732 57.112 58.200 -0.594 0.000 0.971 143 S CB 1.249 64.280 63.200 -0.281 0.000 1.041 143 S HN 0.884 nan 8.310 nan 0.000 0.483 144 E N 2.158 122.084 120.200 -0.455 0.000 2.338 144 E HA -0.056 4.294 4.350 -0.000 0.000 0.197 144 E C 1.025 177.539 176.600 -0.144 0.000 1.007 144 E CA 0.793 57.082 56.400 -0.186 0.000 0.849 144 E CB 0.126 29.849 29.700 0.037 0.000 0.774 144 E HN 0.514 nan 8.360 nan 0.000 0.506 145 K N -0.040 120.264 120.400 -0.160 0.000 2.426 145 K HA 0.113 4.433 4.320 -0.000 0.000 0.193 145 K C 0.527 177.060 176.600 -0.112 0.000 1.028 145 K CA -0.055 56.169 56.287 -0.104 0.000 1.047 145 K CB 0.192 32.645 32.500 -0.079 0.000 0.821 145 K HN 0.112 nan 8.250 nan 0.000 0.513 146 M N 1.855 121.353 119.600 -0.170 0.000 2.252 146 M HA -0.059 4.421 4.480 -0.000 0.000 0.329 146 M C 0.840 177.093 176.300 -0.079 0.000 1.101 146 M CA 0.526 55.746 55.300 -0.133 0.000 1.117 146 M CB 0.374 32.868 32.600 -0.176 0.000 1.563 146 M HN 0.137 nan 8.290 nan 0.000 0.445 147 T N -0.886 113.633 114.554 -0.058 0.000 2.847 147 T HA 0.252 4.602 4.350 -0.000 0.000 0.279 147 T C 1.094 175.776 174.700 -0.031 0.000 0.984 147 T CA -1.171 60.906 62.100 -0.038 0.000 0.988 147 T CB 0.891 69.740 68.868 -0.032 0.000 1.040 147 T HN 0.431 nan 8.240 nan 0.000 0.528 148 V N 1.123 121.024 119.914 -0.021 0.000 2.392 148 V HA -0.154 3.966 4.120 -0.000 0.000 0.249 148 V C 2.443 178.524 176.094 -0.022 0.000 1.059 148 V CA 2.066 64.355 62.300 -0.018 0.000 1.051 148 V CB -0.833 30.981 31.823 -0.015 0.000 0.658 148 V HN 0.861 nan 8.190 nan 0.000 0.455 149 D N -0.218 120.168 120.400 -0.023 0.000 2.117 149 D HA -0.147 4.492 4.640 -0.000 0.000 0.197 149 D C 2.241 178.525 176.300 -0.027 0.000 0.987 149 D CA 1.239 55.225 54.000 -0.024 0.000 0.829 149 D CB -0.099 40.688 40.800 -0.022 0.000 0.961 149 D HN 0.571 nan 8.370 nan 0.000 0.460 150 E N 0.116 120.297 120.200 -0.032 0.000 2.072 150 E HA -0.068 4.282 4.350 -0.000 0.000 0.191 150 E C 2.181 178.761 176.600 -0.034 0.000 0.985 150 E CA 0.960 57.337 56.400 -0.037 0.000 0.801 150 E CB -0.185 29.484 29.700 -0.051 0.000 0.750 150 E HN 0.247 nan 8.360 nan 0.000 0.452 151 G N 0.822 109.606 108.800 -0.027 0.000 2.408 151 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.217 151 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.217 151 G C 1.737 176.631 174.900 -0.010 0.000 1.150 151 G CA 0.563 45.660 45.100 -0.006 0.000 0.776 151 G HN 0.107 nan 8.290 nan 0.000 0.542 152 V N 1.313 121.215 119.914 -0.019 0.000 2.343 152 V HA -0.156 3.964 4.120 -0.000 0.000 0.247 152 V C 2.555 178.633 176.094 -0.026 0.000 1.051 152 V CA 2.211 64.496 62.300 -0.026 0.000 1.036 152 V CB -0.417 31.388 31.823 -0.030 0.000 0.654 152 V HN 0.245 nan 8.190 nan 0.000 0.451 153 D N -0.258 120.127 120.400 -0.025 0.000 2.144 153 D HA -0.140 4.500 4.640 -0.000 0.000 0.199 153 D C 1.890 178.175 176.300 -0.026 0.000 0.984 153 D CA 1.052 55.037 54.000 -0.025 0.000 0.834 153 D CB -0.299 40.486 40.800 -0.025 0.000 0.955 153 D HN 0.352 nan 8.370 nan 0.000 0.465 154 L N 0.731 121.939 121.223 -0.025 0.000 2.017 154 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 154 L C 2.316 179.165 176.870 -0.034 0.000 1.073 154 L CA 1.464 56.288 54.840 -0.026 0.000 0.745 154 L CB -0.700 41.350 42.059 -0.016 0.000 0.894 154 L HN 0.096 nan 8.230 nan 0.000 0.432 155 V N -2.287 117.607 119.914 -0.033 0.000 2.515 155 V HA -0.195 3.925 4.120 -0.000 0.000 0.250 155 V C 2.402 178.474 176.094 -0.036 0.000 1.058 155 V CA 1.835 64.109 62.300 -0.042 0.000 1.064 155 V CB -0.894 30.906 31.823 -0.039 0.000 0.675 155 V HN 0.455 nan 8.190 nan 0.000 0.461 156 I N -0.006 120.546 120.570 -0.031 0.000 2.179 156 I HA -0.164 4.006 4.170 -0.000 0.000 0.242 156 I C 3.124 179.226 176.117 -0.025 0.000 1.088 156 I CA 1.792 63.075 61.300 -0.028 0.000 1.357 156 I CB -0.453 37.532 38.000 -0.026 0.000 1.051 156 I HN 0.225 nan 8.210 nan 0.000 0.409 157 R N 0.825 121.310 120.500 -0.025 0.000 2.083 157 R HA -0.181 4.159 4.340 -0.000 0.000 0.237 157 R C 2.421 178.710 176.300 -0.019 0.000 1.137 157 R CA 1.688 57.775 56.100 -0.022 0.000 0.951 157 R CB -0.749 29.539 30.300 -0.021 0.000 0.851 157 R HN 0.389 nan 8.270 nan 0.000 0.434 158 A N 1.568 124.371 122.820 -0.028 0.000 1.865 158 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 158 A C 2.264 179.844 177.584 -0.007 0.000 1.191 158 A CA 1.448 53.469 52.037 -0.026 0.000 0.623 158 A CB -0.604 18.355 19.000 -0.067 0.000 0.826 158 A HN 0.203 nan 8.150 nan 0.000 0.444 159 I N -0.264 120.296 120.570 -0.017 0.000 2.315 159 I HA -0.199 3.971 4.170 -0.000 0.000 0.248 159 I C 2.619 178.727 176.117 -0.015 0.000 1.117 159 I CA 1.333 62.628 61.300 -0.009 0.000 1.404 159 I CB -0.347 37.644 38.000 -0.016 0.000 1.071 159 I HN 0.230 nan 8.210 nan 0.000 0.419 160 S N 0.939 116.627 115.700 -0.021 0.000 2.368 160 S HA -0.165 4.305 4.470 -0.000 0.000 0.225 160 S C 2.287 176.862 174.600 -0.041 0.000 1.030 160 S CA 1.377 59.560 58.200 -0.029 0.000 0.999 160 S CB -0.335 62.850 63.200 -0.026 0.000 0.844 160 S HN 0.549 nan 8.310 nan 0.000 0.459 161 A N 1.645 124.448 122.820 -0.028 0.000 1.902 161 A HA 0.111 4.431 4.320 -0.000 0.000 0.217 161 A C 2.374 179.901 177.584 -0.096 0.000 1.181 161 A CA 1.701 53.717 52.037 -0.036 0.000 0.623 161 A CB -1.138 17.872 19.000 0.017 0.000 0.818 161 A HN 0.512 nan 8.150 nan 0.000 0.443 162 A N -0.069 122.729 122.820 -0.036 0.000 1.883 162 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 162 A C 2.080 179.552 177.584 -0.187 0.000 1.186 162 A CA 1.949 53.942 52.037 -0.074 0.000 0.624 162 A CB -0.491 18.575 19.000 0.110 0.000 0.822 162 A HN 0.536 nan 8.150 nan 0.000 0.444 163 K N -0.572 119.766 120.400 -0.102 0.000 2.209 163 K HA -0.126 4.194 4.320 -0.000 0.000 0.204 163 K C 2.101 178.621 176.600 -0.133 0.000 1.048 163 K CA 1.225 57.455 56.287 -0.094 0.000 0.940 163 K CB -0.051 32.417 32.500 -0.054 0.000 0.729 163 K HN 0.439 nan 8.250 nan 0.000 0.451 164 Q N -0.095 119.604 119.800 -0.167 0.000 2.297 164 Q HA -0.028 4.312 4.340 -0.000 0.000 0.204 164 Q C 1.449 177.303 176.000 -0.242 0.000 0.962 164 Q CA 1.031 56.735 55.803 -0.165 0.000 0.879 164 Q CB 0.404 29.063 28.738 -0.132 0.000 0.947 164 Q HN 0.195 nan 8.270 nan 0.000 0.462 165 R N -0.167 120.065 120.500 -0.447 0.000 2.469 165 R HA 0.138 4.478 4.340 -0.000 0.000 0.250 165 R C -0.321 175.637 176.300 -0.569 0.000 0.909 165 R CA 0.051 55.775 56.100 -0.626 0.000 1.050 165 R CB 0.689 30.329 30.300 -1.101 0.000 1.256 165 R HN 0.051 nan 8.270 nan 0.000 0.550 166 D N 0.586 120.737 120.400 -0.415 0.000 2.453 166 D HA 0.083 4.723 4.640 -0.000 0.000 0.238 166 D C 0.811 177.081 176.300 -0.051 0.000 1.088 166 D CA -0.189 53.739 54.000 -0.120 0.000 0.854 166 D CB 1.360 42.175 40.800 0.025 0.000 1.076 166 D HN -0.045 nan 8.370 nan 0.000 0.533 167 S N 2.254 117.946 115.700 -0.014 0.000 2.515 167 S HA -0.039 4.431 4.470 -0.000 0.000 0.231 167 S C 1.713 176.325 174.600 0.020 0.000 0.987 167 S CA 0.423 58.621 58.200 -0.004 0.000 0.936 167 S CB 0.055 63.258 63.200 0.005 0.000 0.766 167 S HN 0.415 nan 8.310 nan 0.000 0.528 168 A N 0.749 123.592 122.820 0.039 0.000 2.251 168 A HA 0.487 4.807 4.320 -0.000 0.000 0.209 168 A C 0.848 178.460 177.584 0.046 0.000 1.187 168 A CA -0.235 51.833 52.037 0.050 0.000 0.823 168 A CB -0.085 18.954 19.000 0.064 0.000 0.846 168 A HN 0.398 nan 8.150 nan 0.000 0.486 169 S N -0.968 114.751 115.700 0.031 0.000 2.537 169 S HA 0.768 5.238 4.470 -0.000 0.000 0.301 169 S C 0.081 174.684 174.600 0.006 0.000 1.092 169 S CA 0.016 58.229 58.200 0.023 0.000 1.048 169 S CB 1.798 65.010 63.200 0.021 0.000 1.053 169 S HN 1.026 nan 8.310 nan 0.000 0.501 170 G N -0.170 108.635 108.800 0.008 0.000 2.328 170 G HA2 0.611 4.571 3.960 -0.000 0.000 0.295 170 G HA3 0.611 4.571 3.960 -0.000 0.000 0.295 170 G C -0.339 174.565 174.900 0.006 0.000 1.413 170 G CA 0.340 45.441 45.100 0.002 0.000 0.817 170 G HN 1.415 nan 8.290 nan 0.000 0.546 171 G N -0.964 107.838 108.800 0.003 0.000 2.698 171 G HA2 0.321 4.280 3.960 -0.000 0.000 0.225 171 G HA3 0.321 4.280 3.960 -0.000 0.000 0.225 171 G C 0.088 174.986 174.900 -0.004 0.000 1.345 171 G CA 0.417 45.519 45.100 0.004 0.000 0.871 171 G HN 2.051 nan 8.290 nan 0.000 0.540 172 M N 0.230 119.827 119.600 -0.006 0.000 2.245 172 M HA 0.557 5.037 4.480 -0.000 0.000 0.344 172 M C 0.637 176.926 176.300 -0.018 0.000 1.170 172 M CA -0.360 54.933 55.300 -0.012 0.000 1.135 172 M CB -0.012 32.580 32.600 -0.013 0.000 1.574 172 M HN 0.428 nan 8.290 nan 0.000 0.452 173 I N 4.207 124.765 120.570 -0.021 0.000 2.416 173 I HA 0.127 4.296 4.170 -0.000 0.000 0.288 173 I C -0.290 175.807 176.117 -0.032 0.000 1.051 173 I CA -0.238 61.047 61.300 -0.025 0.000 1.375 173 I CB 0.517 38.502 38.000 -0.025 0.000 1.407 173 I HN 0.587 nan 8.210 nan 0.000 0.516 174 D N 5.364 125.740 120.400 -0.039 0.000 2.175 174 D HA 0.587 5.227 4.640 -0.000 0.000 0.248 174 D C -0.899 175.370 176.300 -0.052 0.000 1.047 174 D CA 0.053 54.023 54.000 -0.050 0.000 0.883 174 D CB 1.912 42.673 40.800 -0.066 0.000 1.180 174 D HN 0.070 nan 8.370 nan 0.000 0.438 175 V N 1.024 120.901 119.914 -0.062 0.000 2.733 175 V HA 0.802 4.922 4.120 -0.000 0.000 0.306 175 V C -0.599 175.421 176.094 -0.123 0.000 1.084 175 V CA -0.938 61.316 62.300 -0.076 0.000 0.905 175 V CB 1.758 33.542 31.823 -0.064 0.000 1.010 175 V HN 0.668 nan 8.190 nan 0.000 0.424 176 A N 3.643 126.355 122.820 -0.180 0.000 2.374 176 A HA 0.960 5.280 4.320 -0.000 0.000 0.317 176 A C -1.073 176.334 177.584 -0.295 0.000 1.094 176 A CA -0.665 51.154 52.037 -0.364 0.000 0.765 176 A CB 1.984 20.537 19.000 -0.746 0.000 1.268 176 A HN 0.750 nan 8.150 nan 0.000 0.438 177 V N 2.721 122.460 119.914 -0.293 0.000 2.555 177 V HA 0.488 4.608 4.120 -0.000 0.000 0.302 177 V C -0.477 175.513 176.094 -0.172 0.000 1.038 177 V CA -0.252 61.948 62.300 -0.167 0.000 0.887 177 V CB 1.471 33.236 31.823 -0.095 0.000 0.991 177 V HN 0.712 nan 8.190 nan 0.000 0.434 178 I N 4.425 124.955 120.570 -0.067 0.000 2.406 178 I HA 0.664 4.834 4.170 -0.000 0.000 0.290 178 I C 0.011 176.180 176.117 0.086 0.000 0.999 178 I CA -0.235 61.085 61.300 0.035 0.000 1.124 178 I CB 2.109 40.183 38.000 0.124 0.000 1.289 178 I HN 0.765 nan 8.210 nan 0.000 0.441 179 T N 1.028 115.662 114.554 0.135 0.000 2.883 179 T HA 0.436 4.786 4.350 -0.000 0.000 0.296 179 T C 0.498 175.342 174.700 0.240 0.000 1.117 179 T CA -0.871 61.310 62.100 0.134 0.000 1.006 179 T CB 2.555 71.468 68.868 0.076 0.000 1.191 179 T HN 0.496 nan 8.240 nan 0.000 0.508 180 R N 0.857 121.435 120.500 0.130 0.000 2.081 180 R HA 0.015 4.355 4.340 -0.000 0.000 0.235 180 R C 2.307 178.725 176.300 0.197 0.000 1.131 180 R CA 1.844 57.995 56.100 0.085 0.000 0.960 180 R CB -0.433 29.839 30.300 -0.047 0.000 0.856 180 R HN 0.756 nan 8.270 nan 0.000 0.436 181 K N -0.406 120.070 120.400 0.127 0.000 2.026 181 K HA -0.128 4.192 4.320 -0.000 0.000 0.208 181 K C 0.499 177.173 176.600 0.122 0.000 1.048 181 K CA 1.922 58.273 56.287 0.106 0.000 0.929 181 K CB 0.064 32.601 32.500 0.061 0.000 0.713 181 K HN 0.195 nan 8.250 nan 0.000 0.439 182 D N -0.776 119.694 120.400 0.118 0.000 2.398 182 D HA 0.122 4.762 4.640 -0.000 0.000 0.210 182 D C 0.857 177.196 176.300 0.066 0.000 1.094 182 D CA 0.752 54.799 54.000 0.078 0.000 0.839 182 D CB 1.020 41.846 40.800 0.042 0.000 0.963 182 D HN 0.463 nan 8.370 nan 0.000 0.506 183 G N 1.479 110.361 108.800 0.138 0.000 2.552 183 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.265 183 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.265 183 G C -0.441 174.504 174.900 0.076 0.000 1.234 183 G CA -0.199 44.894 45.100 -0.011 0.000 0.944 183 G HN 0.296 nan 8.290 nan 0.000 0.568 184 Y N 0.674 120.914 120.300 -0.101 0.000 2.365 184 Y HA 0.556 5.106 4.550 -0.000 0.000 0.340 184 Y C 0.190 176.070 175.900 -0.034 0.000 1.016 184 Y CA -0.475 57.604 58.100 -0.036 0.000 1.196 184 Y CB 0.998 39.432 38.460 -0.042 0.000 1.167 184 Y HN 0.535 nan 8.280 nan 0.000 0.509 185 V N 7.002 126.792 119.914 -0.206 0.000 2.483 185 V HA 0.231 4.351 4.120 -0.000 0.000 0.297 185 V C -0.501 175.440 176.094 -0.255 0.000 1.027 185 V CA -1.075 61.155 62.300 -0.116 0.000 0.855 185 V CB 1.614 33.402 31.823 -0.059 0.000 0.995 185 V HN 0.661 nan 8.190 nan 0.000 0.424 186 Q N 3.986 123.725 119.800 -0.102 0.000 2.293 186 Q HA 0.409 4.749 4.340 -0.000 0.000 0.263 186 Q C -0.635 175.327 176.000 -0.065 0.000 1.002 186 Q CA -0.240 55.511 55.803 -0.087 0.000 0.910 186 Q CB 1.144 29.904 28.738 0.038 0.000 1.185 186 Q HN 0.601 nan 8.270 nan 0.000 0.401 187 L N 5.842 127.016 121.223 -0.080 0.000 2.453 187 L HA 0.193 4.533 4.340 -0.000 0.000 0.272 187 L C -1.942 174.907 176.870 -0.037 0.000 1.182 187 L CA -1.789 53.019 54.840 -0.055 0.000 0.858 187 L CB -0.132 41.893 42.059 -0.058 0.000 1.120 187 L HN 0.373 nan 8.230 nan 0.000 0.474 188 P HA 0.101 nan 4.420 nan 0.000 0.271 188 P C 0.541 177.828 177.300 -0.021 0.000 1.218 188 P CA -0.298 62.791 63.100 -0.019 0.000 0.780 188 P CB 0.680 32.371 31.700 -0.015 0.000 0.901 189 T N 0.009 114.552 114.554 -0.018 0.000 2.720 189 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 189 T C 1.066 175.756 174.700 -0.016 0.000 1.037 189 T CA 1.671 63.760 62.100 -0.018 0.000 1.144 189 T CB -0.717 68.141 68.868 -0.015 0.000 0.864 189 T HN 0.467 nan 8.240 nan 0.000 0.444 190 D N 0.816 121.208 120.400 -0.014 0.000 2.158 190 D HA -0.118 4.522 4.640 -0.000 0.000 0.197 190 D C 2.161 178.452 176.300 -0.014 0.000 0.995 190 D CA 0.961 54.954 54.000 -0.012 0.000 0.846 190 D CB -0.330 40.464 40.800 -0.010 0.000 0.941 190 D HN 0.457 nan 8.370 nan 0.000 0.456 191 Q N -0.184 119.606 119.800 -0.016 0.000 2.079 191 Q HA -0.103 4.237 4.340 -0.000 0.000 0.200 191 Q C 2.276 178.263 176.000 -0.021 0.000 0.974 191 Q CA 0.755 56.547 55.803 -0.018 0.000 0.840 191 Q CB -0.012 28.714 28.738 -0.021 0.000 0.898 191 Q HN 0.279 nan 8.270 nan 0.000 0.430 192 I N 0.814 121.370 120.570 -0.023 0.000 2.179 192 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 192 I C 2.167 178.272 176.117 -0.020 0.000 1.088 192 I CA 1.301 62.587 61.300 -0.024 0.000 1.357 192 I CB -0.206 37.778 38.000 -0.027 0.000 1.051 192 I HN 0.199 nan 8.210 nan 0.000 0.409 193 E N 0.106 120.295 120.200 -0.018 0.000 2.085 193 E HA -0.269 4.081 4.350 -0.000 0.000 0.194 193 E C 2.317 178.908 176.600 -0.014 0.000 0.994 193 E CA 1.706 58.097 56.400 -0.015 0.000 0.801 193 E CB -0.151 29.541 29.700 -0.013 0.000 0.743 193 E HN 0.416 nan 8.360 nan 0.000 0.453 194 S N 0.368 116.059 115.700 -0.014 0.000 2.368 194 S HA -0.168 4.302 4.470 -0.000 0.000 0.225 194 S C 1.897 176.489 174.600 -0.015 0.000 1.030 194 S CA 1.100 59.292 58.200 -0.014 0.000 0.999 194 S CB -0.036 63.156 63.200 -0.013 0.000 0.844 194 S HN 0.156 nan 8.310 nan 0.000 0.459 195 R N 0.089 120.579 120.500 -0.017 0.000 2.090 195 R HA 0.144 4.484 4.340 -0.000 0.000 0.228 195 R C 2.313 178.602 176.300 -0.017 0.000 1.110 195 R CA 1.483 57.572 56.100 -0.018 0.000 0.973 195 R CB -0.446 29.842 30.300 -0.020 0.000 0.869 195 R HN 0.476 nan 8.270 nan 0.000 0.440 196 I N 0.308 120.868 120.570 -0.018 0.000 2.286 196 I HA -0.282 3.888 4.170 -0.000 0.000 0.248 196 I C 2.723 178.831 176.117 -0.015 0.000 1.115 196 I CA 1.219 62.509 61.300 -0.017 0.000 1.392 196 I CB -0.195 37.795 38.000 -0.017 0.000 1.065 196 I HN 0.130 nan 8.210 nan 0.000 0.418 197 R N 1.494 121.986 120.500 -0.014 0.000 2.057 197 R HA -0.202 4.138 4.340 -0.000 0.000 0.229 197 R C 2.411 178.703 176.300 -0.012 0.000 1.136 197 R CA 1.670 57.762 56.100 -0.012 0.000 0.952 197 R CB -0.168 30.125 30.300 -0.011 0.000 0.848 197 R HN 0.188 nan 8.270 nan 0.000 0.430 198 K N 0.507 120.899 120.400 -0.013 0.000 2.103 198 K HA -0.146 4.174 4.320 -0.000 0.000 0.207 198 K C 1.764 178.357 176.600 -0.013 0.000 1.048 198 K CA 1.553 57.833 56.287 -0.013 0.000 0.930 198 K CB -0.118 32.375 32.500 -0.013 0.000 0.716 198 K HN 0.257 nan 8.250 nan 0.000 0.444 199 L N -0.022 121.193 121.223 -0.014 0.000 2.478 199 L HA 0.115 4.455 4.340 -0.000 0.000 0.223 199 L C 0.941 177.803 176.870 -0.013 0.000 1.140 199 L CA 0.551 55.383 54.840 -0.014 0.000 0.842 199 L CB 0.055 42.105 42.059 -0.016 0.000 0.953 199 L HN 0.604 nan 8.230 nan 0.000 0.452 200 G N 0.449 109.241 108.800 -0.013 0.000 2.248 200 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.252 200 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.252 200 G C -0.173 174.719 174.900 -0.014 0.000 1.085 200 G CA -0.092 45.001 45.100 -0.012 0.000 0.845 200 G HN 0.196 nan 8.290 nan 0.000 0.494 201 L N -0.828 120.386 121.223 -0.015 0.000 2.293 201 L HA 0.919 5.259 4.340 -0.000 0.000 0.264 201 L C 1.150 178.010 176.870 -0.017 0.000 1.029 201 L CA -1.448 53.381 54.840 -0.017 0.000 0.897 201 L CB 1.383 43.431 42.059 -0.019 0.000 1.497 201 L HN 0.342 nan 8.230 nan 0.000 0.495 202 I N -2.900 117.658 120.570 -0.020 0.000 3.560 202 I HA 0.523 4.693 4.170 -0.000 0.000 0.308 202 I C -0.371 175.734 176.117 -0.021 0.000 1.202 202 I CA -1.122 60.167 61.300 -0.019 0.000 1.023 202 I CB 1.730 39.719 38.000 -0.019 0.000 1.347 202 I HN 0.571 nan 8.210 nan 0.000 0.467 203 L N 0.000 121.211 121.223 -0.020 0.000 2.949 203 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 203 L CA 0.000 54.829 54.840 -0.019 0.000 0.813 203 L CB 0.000 42.044 42.059 -0.025 0.000 0.961 203 L HN 0.000 nan 8.230 nan 0.000 0.502