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_I 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 0.074 0.000 1.109 1 T CA 0.000 62.139 62.100 0.066 0.000 1.349 1 T CB 0.000 68.907 68.868 0.065 0.000 0.612 2 T N 2.332 116.922 114.554 0.059 0.000 2.937 2 T HA 0.751 5.101 4.350 -0.000 0.000 0.297 2 T C -0.376 174.346 174.700 0.036 0.000 0.991 2 T CA -0.781 61.355 62.100 0.059 0.000 0.990 2 T CB 1.614 70.517 68.868 0.058 0.000 0.991 2 T HN 0.907 nan 8.240 nan 0.000 0.440 3 T N -0.341 114.233 114.554 0.034 0.000 2.906 3 T HA 0.874 5.223 4.350 -0.000 0.000 0.295 3 T C -1.094 173.603 174.700 -0.005 0.000 1.075 3 T CA -0.881 61.230 62.100 0.020 0.000 1.005 3 T CB 2.032 70.923 68.868 0.039 0.000 1.136 3 T HN 0.563 nan 8.240 nan 0.000 0.498 4 V N 0.373 120.277 119.914 -0.017 0.000 2.932 4 V HA 0.885 5.005 4.120 -0.000 0.000 0.307 4 V C -0.527 175.557 176.094 -0.016 0.000 1.147 4 V CA 0.062 62.333 62.300 -0.049 0.000 0.951 4 V CB 1.927 33.696 31.823 -0.090 0.000 1.031 4 V HN 1.528 nan 8.190 nan 0.000 0.426 5 G N 5.885 114.681 108.800 -0.006 0.000 2.687 5 G HA2 0.723 4.683 3.960 -0.000 0.000 0.301 5 G HA3 0.723 4.683 3.960 -0.000 0.000 0.301 5 G C -1.193 173.723 174.900 0.027 0.000 1.416 5 G CA -0.400 44.714 45.100 0.023 0.000 1.005 5 G HN 1.382 nan 8.290 nan 0.000 0.509 6 I N 0.104 120.698 120.570 0.040 0.000 2.689 6 I HA 0.861 5.031 4.170 -0.000 0.000 0.299 6 I C -0.109 176.063 176.117 0.091 0.000 1.059 6 I CA -0.913 60.433 61.300 0.077 0.000 1.055 6 I CB 2.763 40.839 38.000 0.126 0.000 1.243 6 I HN 0.502 nan 8.210 nan 0.000 0.425 7 T N 3.665 118.283 114.554 0.107 0.000 2.902 7 T HA 0.748 5.098 4.350 -0.000 0.000 0.283 7 T C -0.350 174.446 174.700 0.160 0.000 1.009 7 T CA -0.648 61.506 62.100 0.090 0.000 1.051 7 T CB 1.840 70.726 68.868 0.029 0.000 0.999 7 T HN 0.649 nan 8.240 nan 0.000 0.474 8 L N 0.939 122.212 121.223 0.084 0.000 2.183 8 L HA 0.496 4.836 4.340 -0.000 0.000 0.253 8 L C 1.489 178.370 176.870 0.019 0.000 1.048 8 L CA -1.516 53.360 54.840 0.061 0.000 0.890 8 L CB 1.446 43.522 42.059 0.029 0.000 1.476 8 L HN 0.659 nan 8.230 nan 0.000 0.455 9 K N -0.043 120.357 120.400 0.001 0.000 2.015 9 K HA -0.154 4.166 4.320 -0.000 0.000 0.216 9 K C 0.093 176.679 176.600 -0.023 0.000 1.052 9 K CA 1.859 58.139 56.287 -0.012 0.000 0.937 9 K CB -0.095 32.395 32.500 -0.016 0.000 0.719 9 K HN 0.455 nan 8.250 nan 0.000 0.446 10 D N -0.602 119.786 120.400 -0.020 0.000 2.623 10 D HA 0.334 4.974 4.640 -0.000 0.000 0.252 10 D C -0.879 175.412 176.300 -0.016 0.000 1.294 10 D CA 0.054 54.039 54.000 -0.025 0.000 0.824 10 D CB 1.095 41.882 40.800 -0.022 0.000 1.070 10 D HN 0.254 nan 8.370 nan 0.000 0.487 11 A N 0.006 122.821 122.820 -0.009 0.000 2.572 11 A HA 0.652 4.972 4.320 -0.000 0.000 0.295 11 A C -1.066 176.527 177.584 0.014 0.000 1.072 11 A CA -0.556 51.484 52.037 0.005 0.000 0.691 11 A CB 1.876 20.878 19.000 0.003 0.000 1.291 11 A HN -0.054 nan 8.150 nan 0.000 0.404 12 V N 1.914 121.842 119.914 0.023 0.000 2.555 12 V HA 0.539 4.659 4.120 -0.000 0.000 0.302 12 V C -0.598 175.502 176.094 0.011 0.000 1.038 12 V CA -0.260 62.060 62.300 0.033 0.000 0.887 12 V CB 1.541 33.401 31.823 0.062 0.000 0.991 12 V HN 0.695 nan 8.190 nan 0.000 0.434 13 I N 5.233 125.811 120.570 0.013 0.000 2.406 13 I HA 0.561 4.731 4.170 -0.000 0.000 0.290 13 I C -0.428 175.683 176.117 -0.009 0.000 0.999 13 I CA -0.331 60.959 61.300 -0.016 0.000 1.124 13 I CB 1.780 39.774 38.000 -0.011 0.000 1.289 13 I HN 0.398 nan 8.210 nan 0.000 0.441 14 M N 5.392 124.974 119.600 -0.030 0.000 2.395 14 M HA 0.799 5.279 4.480 -0.000 0.000 0.307 14 M C -0.756 175.527 176.300 -0.028 0.000 1.091 14 M CA -0.484 54.812 55.300 -0.007 0.000 0.919 14 M CB 2.545 35.163 32.600 0.030 0.000 1.662 14 M HN 0.699 nan 8.290 nan 0.000 0.440 15 A N 1.438 124.246 122.820 -0.020 0.000 2.556 15 A HA 0.991 5.311 4.320 -0.000 0.000 0.294 15 A C -0.648 176.924 177.584 -0.020 0.000 1.091 15 A CA -0.586 51.434 52.037 -0.029 0.000 0.704 15 A CB 1.964 20.943 19.000 -0.036 0.000 1.300 15 A HN 0.821 nan 8.150 nan 0.000 0.406 16 T N -1.614 112.924 114.554 -0.026 0.000 2.812 16 T HA 0.732 5.082 4.350 -0.000 0.000 0.294 16 T C -0.313 174.376 174.700 -0.019 0.000 1.159 16 T CA -0.245 61.844 62.100 -0.017 0.000 1.008 16 T CB 1.493 70.348 68.868 -0.021 0.000 1.289 16 T HN 0.978 nan 8.240 nan 0.000 0.514 17 E N 0.848 121.044 120.200 -0.007 0.000 3.029 17 E HA 0.637 4.987 4.350 -0.000 0.000 0.249 17 E C 0.345 176.942 176.600 -0.004 0.000 1.089 17 E CA -0.940 55.456 56.400 -0.006 0.000 1.089 17 E CB 0.596 30.296 29.700 0.001 0.000 1.428 17 E HN 0.658 nan 8.360 nan 0.000 0.555 18 R N -1.335 119.168 120.500 0.006 0.000 2.519 18 R HA 0.259 4.599 4.340 -0.000 0.000 0.375 18 R C -0.082 176.239 176.300 0.035 0.000 0.926 18 R CA -0.380 55.726 56.100 0.010 0.000 1.166 18 R CB 0.676 30.977 30.300 0.002 0.000 1.626 18 R HN 0.302 nan 8.270 nan 0.000 0.529 19 R N 1.620 122.143 120.500 0.039 0.000 2.340 19 R HA 0.271 4.611 4.340 -0.000 0.000 0.300 19 R C -0.754 175.586 176.300 0.067 0.000 1.069 19 R CA -0.017 56.115 56.100 0.054 0.000 0.984 19 R CB 0.954 31.280 30.300 0.044 0.000 1.003 19 R HN -0.176 nan 8.270 nan 0.000 0.459 20 V N 4.941 124.908 119.914 0.089 0.000 2.326 20 V HA 0.245 4.365 4.120 -0.000 0.000 0.281 20 V C 0.013 176.151 176.094 0.072 0.000 1.015 20 V CA -0.702 61.657 62.300 0.098 0.000 0.823 20 V CB 1.315 33.234 31.823 0.160 0.000 1.009 20 V HN 0.979 nan 8.190 nan 0.000 0.436 21 T N 2.093 116.682 114.554 0.059 0.000 2.945 21 T HA 0.767 5.117 4.350 -0.000 0.000 0.286 21 T C -0.394 174.325 174.700 0.032 0.000 1.025 21 T CA -0.748 61.384 62.100 0.053 0.000 1.039 21 T CB 2.050 70.960 68.868 0.069 0.000 1.068 21 T HN 0.475 nan 8.240 nan 0.000 0.497 22 M N 2.254 121.870 119.600 0.026 0.000 2.027 22 M HA 0.376 4.856 4.480 -0.000 0.000 0.329 22 M C 0.148 176.502 176.300 0.090 0.000 0.971 22 M CA -0.013 55.301 55.300 0.022 0.000 0.933 22 M CB -0.078 32.481 32.600 -0.068 0.000 1.392 22 M HN 1.124 nan 8.290 nan 0.000 0.394 23 E N 1.631 121.875 120.200 0.074 0.000 3.211 23 E HA -0.326 4.024 4.350 -0.000 0.000 0.393 23 E C -0.162 176.493 176.600 0.091 0.000 1.515 23 E CA 2.295 58.742 56.400 0.079 0.000 1.385 23 E CB -0.641 29.108 29.700 0.082 0.000 1.616 23 E HN 0.826 nan 8.360 nan 0.000 0.489 24 N N -0.165 118.594 118.700 0.099 0.000 2.280 24 N HA 0.062 4.802 4.740 -0.000 0.000 0.192 24 N C -0.473 175.114 175.510 0.129 0.000 1.109 24 N CA 0.116 53.217 53.050 0.084 0.000 0.855 24 N CB 0.084 38.595 38.487 0.041 0.000 0.974 24 N HN 0.080 nan 8.380 nan 0.000 0.482 25 F N 2.035 121.981 119.950 -0.007 0.000 2.404 25 F HA 0.373 4.900 4.527 -0.000 0.000 0.359 25 F C 0.186 175.969 175.800 -0.028 0.000 1.134 25 F CA -1.601 56.387 58.000 -0.019 0.000 1.160 25 F CB -0.099 38.888 39.000 -0.021 0.000 1.186 25 F HN -0.149 nan 8.300 nan 0.000 0.526 26 I N 8.134 128.944 120.570 0.399 0.000 2.372 26 I HA -0.043 4.127 4.170 -0.000 0.000 0.298 26 I C 1.453 177.655 176.117 0.142 0.000 1.137 26 I CA 0.070 61.487 61.300 0.196 0.000 1.314 26 I CB 0.433 38.501 38.000 0.113 0.000 1.444 26 I HN 0.623 nan 8.210 nan 0.000 0.541 27 M N 4.288 123.828 119.600 -0.100 0.000 2.193 27 M HA 0.018 4.498 4.480 -0.000 0.000 0.265 27 M C 0.535 176.462 176.300 -0.622 0.000 1.071 27 M CA 1.524 56.551 55.300 -0.456 0.000 1.140 27 M CB -0.220 32.026 32.600 -0.590 0.000 1.369 27 M HN 0.494 nan 8.290 nan 0.000 0.423 28 H N -0.409 118.663 119.070 0.003 0.000 2.771 28 H HA 0.302 4.858 4.556 -0.000 0.000 0.361 28 H C -0.048 175.292 175.328 0.019 0.000 1.108 28 H CA -0.337 55.716 56.048 0.009 0.000 1.201 28 H CB 1.463 31.224 29.762 -0.002 0.000 1.681 28 H HN 0.039 nan 8.280 nan 0.000 0.534 29 K N 0.783 121.261 120.400 0.132 0.000 2.361 29 K HA 0.142 4.462 4.320 -0.000 0.000 0.194 29 K C 0.210 176.849 176.600 0.064 0.000 1.032 29 K CA 0.217 56.550 56.287 0.078 0.000 1.048 29 K CB 0.789 33.322 32.500 0.055 0.000 0.842 29 K HN 0.316 nan 8.250 nan 0.000 0.526 30 N N 1.349 120.094 118.700 0.075 0.000 2.642 30 N HA 0.101 4.841 4.740 -0.000 0.000 0.308 30 N C -0.522 174.999 175.510 0.018 0.000 1.914 30 N CA -0.049 53.022 53.050 0.035 0.000 0.893 30 N CB 1.518 40.019 38.487 0.024 0.000 1.322 30 N HN 0.095 nan 8.380 nan 0.000 0.490 31 G N 0.431 109.247 108.800 0.027 0.000 2.539 31 G HA2 0.160 4.120 3.960 -0.000 0.000 0.258 31 G HA3 0.160 4.120 3.960 -0.000 0.000 0.258 31 G C -0.105 174.783 174.900 -0.020 0.000 1.202 31 G CA -0.208 44.893 45.100 0.001 0.000 0.851 31 G HN 0.142 nan 8.290 nan 0.000 0.556 32 K N 0.160 120.544 120.400 -0.027 0.000 2.185 32 K HA 0.393 4.713 4.320 -0.000 0.000 0.269 32 K C 0.164 176.666 176.600 -0.163 0.000 0.987 32 K CA -0.597 55.600 56.287 -0.150 0.000 0.865 32 K CB 0.807 33.181 32.500 -0.210 0.000 1.090 32 K HN 0.436 nan 8.250 nan 0.000 0.450 33 K N 3.195 123.441 120.400 -0.257 0.000 2.477 33 K HA 0.144 4.464 4.320 -0.000 0.000 0.208 33 K C -0.692 175.806 176.600 -0.170 0.000 1.117 33 K CA -0.349 55.891 56.287 -0.079 0.000 1.039 33 K CB 0.644 33.151 32.500 0.011 0.000 0.937 33 K HN 0.279 nan 8.250 nan 0.000 0.570 34 L N 0.934 121.859 121.223 -0.497 0.000 2.356 34 L HA 0.559 4.899 4.340 -0.000 0.000 0.277 34 L C -1.641 174.887 176.870 -0.569 0.000 0.996 34 L CA -0.531 54.135 54.840 -0.291 0.000 0.822 34 L CB 0.740 42.722 42.059 -0.128 0.000 1.256 34 L HN -0.122 nan 8.230 nan 0.000 0.413 35 F N 2.454 122.448 119.950 0.075 0.000 2.565 35 F HA 0.475 5.002 4.527 -0.000 0.000 0.313 35 F C -0.061 175.679 175.800 -0.100 0.000 1.091 35 F CA -0.568 57.430 58.000 -0.004 0.000 0.915 35 F CB 1.902 40.879 39.000 -0.039 0.000 1.208 35 F HN 0.463 nan 8.300 nan 0.000 0.453 36 Q N 3.527 123.203 119.800 -0.205 0.000 2.288 36 Q HA 0.402 4.742 4.340 -0.000 0.000 0.258 36 Q C 0.357 176.220 176.000 -0.227 0.000 0.957 36 Q CA -0.060 55.345 55.803 -0.663 0.000 0.919 36 Q CB 0.880 28.929 28.738 -1.149 0.000 1.185 36 Q HN 0.873 nan 8.270 nan 0.000 0.408 37 I N -0.539 119.939 120.570 -0.153 0.000 4.227 37 I HA 0.525 4.695 4.170 -0.000 0.000 0.334 37 I C -0.219 175.854 176.117 -0.074 0.000 1.341 37 I CA -0.271 60.982 61.300 -0.078 0.000 1.123 37 I CB 0.807 38.787 38.000 -0.034 0.000 1.097 37 I HN 0.392 nan 8.210 nan 0.000 0.399 38 D N -0.101 120.246 120.400 -0.088 0.000 2.713 38 D HA 0.248 4.888 4.640 -0.000 0.000 0.306 38 D C 0.665 176.906 176.300 -0.099 0.000 1.299 38 D CA -0.041 53.924 54.000 -0.058 0.000 0.823 38 D CB 1.856 42.656 40.800 -0.001 0.000 1.353 38 D HN -0.130 nan 8.370 nan 0.000 0.447 39 T N -0.114 114.370 114.554 -0.117 0.000 2.699 39 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 39 T C 0.762 175.180 174.700 -0.471 0.000 1.036 39 T CA 1.614 63.513 62.100 -0.335 0.000 1.147 39 T CB -0.297 68.322 68.868 -0.416 0.000 0.862 39 T HN 0.383 nan 8.240 nan 0.000 0.446 40 Y N 0.934 121.287 120.300 0.088 0.000 2.713 40 Y HA 0.401 4.951 4.550 -0.000 0.000 0.269 40 Y C 0.101 176.092 175.900 0.151 0.000 1.106 40 Y CA -0.743 57.436 58.100 0.131 0.000 1.174 40 Y CB 0.278 38.799 38.460 0.103 0.000 1.186 40 Y HN -0.030 nan 8.280 nan 0.000 0.555 41 T N 0.026 114.708 114.554 0.214 0.000 2.928 41 T HA 0.671 5.021 4.350 -0.000 0.000 0.296 41 T C 0.210 175.014 174.700 0.173 0.000 1.000 41 T CA -0.803 61.409 62.100 0.187 0.000 0.989 41 T CB 1.728 70.660 68.868 0.108 0.000 1.005 41 T HN 0.396 nan 8.240 nan 0.000 0.442 42 G N 1.714 110.672 108.800 0.264 0.000 2.511 42 G HA2 0.776 4.736 3.960 -0.000 0.000 0.318 42 G HA3 0.776 4.736 3.960 -0.000 0.000 0.318 42 G C -1.305 173.718 174.900 0.204 0.000 1.210 42 G CA -0.797 44.486 45.100 0.305 0.000 0.969 42 G HN 0.714 nan 8.290 nan 0.000 0.484 43 M N 1.301 121.024 119.600 0.205 0.000 2.386 43 M HA 0.534 5.014 4.480 -0.000 0.000 0.293 43 M C -0.276 176.151 176.300 0.212 0.000 1.120 43 M CA -0.614 54.793 55.300 0.178 0.000 0.909 43 M CB 2.379 35.061 32.600 0.136 0.000 1.661 43 M HN 0.688 nan 8.290 nan 0.000 0.452 44 T N 2.713 117.363 114.554 0.160 0.000 2.925 44 T HA 0.775 5.125 4.350 -0.000 0.000 0.285 44 T C -0.294 174.494 174.700 0.146 0.000 1.021 44 T CA -0.843 61.346 62.100 0.149 0.000 1.042 44 T CB 1.122 70.047 68.868 0.094 0.000 1.037 44 T HN 0.697 nan 8.240 nan 0.000 0.481 45 I N -0.543 120.124 120.570 0.162 0.000 2.569 45 I HA 0.922 5.092 4.170 -0.000 0.000 0.296 45 I C -0.564 175.612 176.117 0.099 0.000 1.028 45 I CA -1.497 59.880 61.300 0.127 0.000 1.082 45 I CB 1.760 39.851 38.000 0.153 0.000 1.264 45 I HN 0.969 nan 8.210 nan 0.000 0.429 46 A N 3.567 126.434 122.820 0.079 0.000 2.539 46 A HA 1.004 5.324 4.320 -0.000 0.000 0.296 46 A C 0.032 177.654 177.584 0.064 0.000 1.073 46 A CA -0.097 51.983 52.037 0.072 0.000 0.700 46 A CB 1.142 20.185 19.000 0.072 0.000 1.296 46 A HN 2.022 nan 8.150 nan 0.000 0.405 47 G N -0.764 108.073 108.800 0.061 0.000 2.445 47 G HA2 0.277 4.237 3.960 -0.000 0.000 0.212 47 G HA3 0.277 4.237 3.960 -0.000 0.000 0.212 47 G C -0.558 174.373 174.900 0.052 0.000 1.217 47 G CA -0.121 45.013 45.100 0.056 0.000 1.002 47 G HN 2.003 nan 8.290 nan 0.000 0.574 48 L N 1.106 122.359 121.223 0.050 0.000 2.418 48 L HA 0.494 4.833 4.340 -0.000 0.000 0.274 48 L C 1.836 178.730 176.870 0.039 0.000 1.135 48 L CA 0.524 55.390 54.840 0.043 0.000 0.870 48 L CB 1.328 43.413 42.059 0.042 0.000 1.154 48 L HN 0.701 nan 8.230 nan 0.000 0.462 49 V N 5.180 125.114 119.914 0.033 0.000 2.295 49 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 49 V C 2.151 178.248 176.094 0.004 0.000 1.049 49 V CA 2.228 64.544 62.300 0.026 0.000 1.024 49 V CB -1.382 30.458 31.823 0.029 0.000 0.648 49 V HN 1.053 nan 8.190 nan 0.000 0.447 50 G N -0.434 108.368 108.800 0.003 0.000 2.440 50 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.218 50 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.218 50 G C 1.246 176.140 174.900 -0.010 0.000 1.154 50 G CA 1.083 46.175 45.100 -0.013 0.000 0.767 50 G HN 0.497 nan 8.290 nan 0.000 0.552 51 D N 1.082 121.505 120.400 0.037 0.000 2.092 51 D HA -0.070 4.570 4.640 -0.000 0.000 0.193 51 D C 2.879 179.176 176.300 -0.005 0.000 0.994 51 D CA 1.434 55.506 54.000 0.120 0.000 0.828 51 D CB -0.666 40.257 40.800 0.205 0.000 0.963 51 D HN 0.279 nan 8.370 nan 0.000 0.450 52 A N 0.745 123.551 122.820 -0.023 0.000 1.908 52 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 52 A C 2.132 179.618 177.584 -0.163 0.000 1.181 52 A CA 1.762 53.754 52.037 -0.075 0.000 0.627 52 A CB -0.671 18.327 19.000 -0.004 0.000 0.818 52 A HN 0.275 nan 8.150 nan 0.000 0.445 53 Q N -0.750 118.959 119.800 -0.152 0.000 2.083 53 Q HA -0.076 4.264 4.340 -0.000 0.000 0.198 53 Q C 2.164 177.988 176.000 -0.293 0.000 0.969 53 Q CA 1.377 57.044 55.803 -0.227 0.000 0.838 53 Q CB -0.328 28.324 28.738 -0.143 0.000 0.900 53 Q HN 0.480 nan 8.270 nan 0.000 0.436 54 V N 1.403 121.144 119.914 -0.289 0.000 2.282 54 V HA -0.288 3.832 4.120 -0.000 0.000 0.249 54 V C 2.185 177.898 176.094 -0.635 0.000 1.057 54 V CA 1.702 63.720 62.300 -0.470 0.000 1.032 54 V CB -0.486 31.093 31.823 -0.407 0.000 0.645 54 V HN 0.367 nan 8.190 nan 0.000 0.447 55 L N -0.764 120.156 121.223 -0.505 0.000 2.141 55 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 55 L C 2.426 179.131 176.870 -0.276 0.000 1.094 55 L CA 0.852 55.443 54.840 -0.416 0.000 0.763 55 L CB -0.572 41.242 42.059 -0.409 0.000 0.908 55 L HN 0.210 nan 8.230 nan 0.000 0.437 56 V N -0.057 119.658 119.914 -0.331 0.000 2.295 56 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 56 V C 2.622 178.547 176.094 -0.283 0.000 1.049 56 V CA 1.768 63.841 62.300 -0.379 0.000 1.024 56 V CB -0.596 30.779 31.823 -0.748 0.000 0.648 56 V HN 0.424 nan 8.190 nan 0.000 0.447 57 R N -1.394 118.944 120.500 -0.270 0.000 2.081 57 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 57 R C 2.378 178.684 176.300 0.009 0.000 1.131 57 R CA 1.608 57.619 56.100 -0.148 0.000 0.960 57 R CB -0.409 29.801 30.300 -0.150 0.000 0.856 57 R HN 0.444 nan 8.270 nan 0.000 0.436 58 Y N 0.304 120.523 120.300 -0.135 0.000 2.224 58 Y HA -0.126 4.424 4.550 -0.000 0.000 0.289 58 Y C 2.339 178.175 175.900 -0.107 0.000 1.146 58 Y CA 0.835 58.869 58.100 -0.110 0.000 1.182 58 Y CB -0.284 38.099 38.460 -0.127 0.000 0.983 58 Y HN -0.006 nan 8.280 nan 0.000 0.524 59 M N -0.127 119.494 119.600 0.035 0.000 2.156 59 M HA -0.140 4.340 4.480 -0.000 0.000 0.264 59 M C 1.979 178.258 176.300 -0.035 0.000 1.067 59 M CA 1.312 56.596 55.300 -0.026 0.000 1.131 59 M CB -1.049 31.515 32.600 -0.059 0.000 1.368 59 M HN 0.128 nan 8.290 nan 0.000 0.416 60 K N 0.238 120.608 120.400 -0.050 0.000 2.063 60 K HA -0.098 4.222 4.320 -0.000 0.000 0.208 60 K C 2.114 178.701 176.600 -0.022 0.000 1.048 60 K CA 1.583 57.842 56.287 -0.047 0.000 0.928 60 K CB -0.251 32.211 32.500 -0.064 0.000 0.713 60 K HN 0.293 nan 8.250 nan 0.000 0.442 61 A N 1.362 124.178 122.820 -0.005 0.000 1.873 61 A HA -0.202 4.118 4.320 -0.000 0.000 0.215 61 A C 2.098 179.684 177.584 0.003 0.000 1.186 61 A CA 1.769 53.809 52.037 0.004 0.000 0.616 61 A CB -0.415 18.597 19.000 0.020 0.000 0.823 61 A HN 0.275 nan 8.150 nan 0.000 0.442 62 E N 0.359 120.558 120.200 -0.003 0.000 2.150 62 E HA -0.078 4.272 4.350 -0.000 0.000 0.193 62 E C 1.777 178.396 176.600 0.031 0.000 0.985 62 E CA 1.082 57.483 56.400 0.002 0.000 0.814 62 E CB -0.368 29.316 29.700 -0.027 0.000 0.752 62 E HN 0.589 nan 8.360 nan 0.000 0.466 63 L N 0.142 121.368 121.223 0.005 0.000 2.240 63 L HA 0.003 4.343 4.340 -0.000 0.000 0.211 63 L C 2.557 179.466 176.870 0.065 0.000 1.106 63 L CA 1.320 56.168 54.840 0.014 0.000 0.793 63 L CB -0.511 41.530 42.059 -0.030 0.000 0.927 63 L HN 0.270 nan 8.230 nan 0.000 0.446 64 E N 0.893 121.115 120.200 0.036 0.000 2.047 64 E HA -0.255 4.095 4.350 -0.000 0.000 0.191 64 E C 2.254 178.884 176.600 0.050 0.000 0.987 64 E CA 0.948 57.369 56.400 0.034 0.000 0.799 64 E CB 0.029 29.735 29.700 0.009 0.000 0.752 64 E HN 0.203 nan 8.360 nan 0.000 0.449 65 L N 0.568 121.820 121.223 0.048 0.000 1.990 65 L HA -0.233 4.107 4.340 -0.000 0.000 0.213 65 L C 2.286 179.198 176.870 0.071 0.000 1.072 65 L CA 2.098 56.964 54.840 0.044 0.000 0.755 65 L CB -1.112 40.968 42.059 0.034 0.000 0.889 65 L HN 0.335 nan 8.230 nan 0.000 0.432 66 Y N 0.263 120.551 120.300 -0.019 0.000 2.181 66 Y HA -0.283 4.267 4.550 -0.000 0.000 0.288 66 Y C 2.920 178.816 175.900 -0.006 0.000 1.146 66 Y CA 2.285 60.375 58.100 -0.015 0.000 1.164 66 Y CB -0.296 38.153 38.460 -0.018 0.000 0.982 66 Y HN 0.247 nan 8.280 nan 0.000 0.515 67 R N -0.372 120.269 120.500 0.236 0.000 2.083 67 R HA -0.196 4.144 4.340 -0.000 0.000 0.237 67 R C 1.950 178.270 176.300 0.032 0.000 1.137 67 R CA 1.927 58.113 56.100 0.142 0.000 0.951 67 R CB -0.523 29.850 30.300 0.121 0.000 0.851 67 R HN 0.374 nan 8.270 nan 0.000 0.434 68 L N 1.224 122.456 121.223 0.015 0.000 2.046 68 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 68 L C 2.422 179.263 176.870 -0.048 0.000 1.077 68 L CA 1.783 56.616 54.840 -0.012 0.000 0.747 68 L CB -0.778 41.277 42.059 -0.007 0.000 0.896 68 L HN 0.290 nan 8.230 nan 0.000 0.432 69 Q N -1.377 118.370 119.800 -0.088 0.000 2.083 69 Q HA -0.152 4.188 4.340 -0.000 0.000 0.198 69 Q C 2.132 178.025 176.000 -0.178 0.000 0.969 69 Q CA 1.251 56.974 55.803 -0.134 0.000 0.838 69 Q CB -0.014 28.619 28.738 -0.174 0.000 0.900 69 Q HN 0.236 nan 8.270 nan 0.000 0.436 70 R N -0.167 120.179 120.500 -0.257 0.000 2.254 70 R HA 0.178 4.518 4.340 -0.000 0.000 0.195 70 R C 0.157 176.400 176.300 -0.096 0.000 0.957 70 R CA 0.185 56.139 56.100 -0.244 0.000 1.024 70 R CB 0.303 30.345 30.300 -0.429 0.000 0.952 70 R HN 0.112 nan 8.270 nan 0.000 0.484 71 R N -1.087 119.382 120.500 -0.053 0.000 3.953 71 R HA -0.142 4.198 4.340 -0.000 0.000 0.340 71 R C -0.723 175.596 176.300 0.031 0.000 1.195 71 R CA 1.038 57.136 56.100 -0.005 0.000 0.929 71 R CB -2.367 27.927 30.300 -0.009 0.000 1.402 71 R HN 0.225 nan 8.270 nan 0.000 0.540 72 V N -3.904 116.044 119.914 0.057 0.000 3.147 72 V HA 0.474 4.594 4.120 -0.000 0.000 0.306 72 V C -0.139 176.066 176.094 0.185 0.000 1.209 72 V CA -1.381 60.985 62.300 0.110 0.000 1.023 72 V CB 2.200 34.084 31.823 0.103 0.000 1.059 72 V HN 0.145 nan 8.190 nan 0.000 0.435 73 N N 2.084 120.893 118.700 0.183 0.000 2.492 73 N HA 0.354 5.094 4.740 -0.000 0.000 0.260 73 N C -0.021 175.594 175.510 0.174 0.000 1.215 73 N CA -0.153 53.011 53.050 0.189 0.000 0.923 73 N CB 0.634 39.237 38.487 0.194 0.000 1.092 73 N HN 0.925 nan 8.380 nan 0.000 0.448 74 M N 3.076 122.709 119.600 0.055 0.000 2.290 74 M HA 0.054 4.534 4.480 -0.000 0.000 0.356 74 M C -2.160 174.080 176.300 -0.100 0.000 1.448 74 M CA -0.905 54.242 55.300 -0.255 0.000 0.993 74 M CB 0.430 32.668 32.600 -0.603 0.000 1.934 74 M HN 0.320 nan 8.290 nan 0.000 0.461 75 P HA -0.059 nan 4.420 nan 0.000 0.266 75 P C 0.652 177.897 177.300 -0.092 0.000 1.195 75 P CA -0.283 62.796 63.100 -0.036 0.000 0.768 75 P CB 0.317 31.997 31.700 -0.034 0.000 0.838 76 I N 2.284 122.842 120.570 -0.019 0.000 2.151 76 I HA -0.240 3.930 4.170 -0.000 0.000 0.243 76 I C 2.010 177.929 176.117 -0.329 0.000 1.080 76 I CA 1.805 63.085 61.300 -0.034 0.000 1.339 76 I CB -1.391 36.748 38.000 0.232 0.000 1.039 76 I HN 0.571 nan 8.210 nan 0.000 0.409 77 E N 0.699 120.675 120.200 -0.373 0.000 2.160 77 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 77 E C 2.272 178.585 176.600 -0.478 0.000 0.991 77 E CA 1.317 57.348 56.400 -0.616 0.000 0.810 77 E CB 0.075 29.629 29.700 -0.242 0.000 0.742 77 E HN 0.496 nan 8.360 nan 0.000 0.466 78 A N 0.141 122.776 122.820 -0.308 0.000 1.968 78 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 78 A C 2.325 179.735 177.584 -0.290 0.000 1.169 78 A CA 0.984 52.865 52.037 -0.261 0.000 0.638 78 A CB -0.357 18.504 19.000 -0.232 0.000 0.812 78 A HN 0.190 nan 8.150 nan 0.000 0.446 79 V N -0.045 119.687 119.914 -0.304 0.000 2.295 79 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 79 V C 3.048 178.985 176.094 -0.261 0.000 1.049 79 V CA 2.001 64.150 62.300 -0.253 0.000 1.024 79 V CB -1.234 30.478 31.823 -0.185 0.000 0.648 79 V HN 0.596 nan 8.190 nan 0.000 0.447 80 A N -0.269 122.308 122.820 -0.404 0.000 1.898 80 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 80 A C 2.395 179.817 177.584 -0.270 0.000 1.181 80 A CA 2.377 54.173 52.037 -0.401 0.000 0.620 80 A CB -0.930 17.589 19.000 -0.802 0.000 0.819 80 A HN 0.512 nan 8.150 nan 0.000 0.442 81 T N 0.271 114.659 114.554 -0.277 0.000 2.708 81 T HA -0.147 4.203 4.350 -0.000 0.000 0.266 81 T C 1.845 176.472 174.700 -0.122 0.000 1.037 81 T CA 1.479 63.478 62.100 -0.168 0.000 1.146 81 T CB -0.454 68.320 68.868 -0.157 0.000 0.865 81 T HN 0.317 nan 8.240 nan 0.000 0.435 82 L N 1.047 122.187 121.223 -0.138 0.000 1.990 82 L HA -0.079 4.261 4.340 -0.000 0.000 0.213 82 L C 2.241 179.062 176.870 -0.082 0.000 1.072 82 L CA 1.708 56.484 54.840 -0.106 0.000 0.755 82 L CB -0.842 41.140 42.059 -0.129 0.000 0.889 82 L HN 0.245 nan 8.230 nan 0.000 0.432 83 L N -1.213 119.954 121.223 -0.094 0.000 2.046 83 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 83 L C 2.751 179.595 176.870 -0.043 0.000 1.077 83 L CA 1.613 56.411 54.840 -0.069 0.000 0.747 83 L CB -0.718 41.295 42.059 -0.076 0.000 0.896 83 L HN 0.461 nan 8.230 nan 0.000 0.432 84 S N 0.009 115.677 115.700 -0.053 0.000 2.365 84 S HA -0.218 4.252 4.470 -0.000 0.000 0.225 84 S C 1.876 176.465 174.600 -0.018 0.000 1.039 84 S CA 1.832 60.013 58.200 -0.032 0.000 1.033 84 S CB -0.232 62.941 63.200 -0.045 0.000 0.887 84 S HN 0.443 nan 8.310 nan 0.000 0.447 85 N N 0.946 119.631 118.700 -0.025 0.000 2.106 85 N HA -0.006 4.734 4.740 -0.000 0.000 0.188 85 N C 1.877 177.392 175.510 0.009 0.000 1.029 85 N CA 1.589 54.632 53.050 -0.012 0.000 0.848 85 N CB -0.527 37.948 38.487 -0.020 0.000 1.007 85 N HN 0.502 nan 8.380 nan 0.000 0.423 86 M N 0.532 120.140 119.600 0.013 0.000 2.065 86 M HA -0.120 4.360 4.480 -0.000 0.000 0.259 86 M C 2.116 178.485 176.300 0.115 0.000 1.069 86 M CA 1.407 56.742 55.300 0.058 0.000 1.110 86 M CB -0.444 32.183 32.600 0.046 0.000 1.328 86 M HN 0.045 nan 8.290 nan 0.000 0.405 87 L N -0.279 121.001 121.223 0.095 0.000 2.083 87 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 87 L C 2.454 179.362 176.870 0.064 0.000 1.083 87 L CA 1.009 55.929 54.840 0.134 0.000 0.752 87 L CB -0.892 41.222 42.059 0.092 0.000 0.899 87 L HN 0.488 nan 8.230 nan 0.000 0.433 88 N N 0.115 118.828 118.700 0.023 0.000 2.188 88 N HA -0.200 4.540 4.740 -0.000 0.000 0.184 88 N C 1.837 177.339 175.510 -0.013 0.000 1.018 88 N CA 1.114 54.155 53.050 -0.015 0.000 0.858 88 N CB 0.102 38.579 38.487 -0.018 0.000 0.989 88 N HN 0.462 nan 8.380 nan 0.000 0.426 89 Q N 0.078 119.889 119.800 0.018 0.000 2.234 89 Q HA -0.102 4.238 4.340 -0.000 0.000 0.206 89 Q C 1.446 177.463 176.000 0.028 0.000 0.980 89 Q CA 1.312 57.132 55.803 0.028 0.000 0.869 89 Q CB 0.167 28.927 28.738 0.037 0.000 0.912 89 Q HN 0.383 nan 8.270 nan 0.000 0.436 90 V N -1.922 118.005 119.914 0.021 0.000 3.043 90 V HA 0.134 4.254 4.120 -0.000 0.000 0.357 90 V C 1.294 177.357 176.094 -0.053 0.000 1.372 90 V CA -0.060 62.235 62.300 -0.009 0.000 1.214 90 V CB -0.089 31.705 31.823 -0.047 0.000 1.224 90 V HN 0.211 nan 8.190 nan 0.000 0.507 91 K N -0.083 120.253 120.400 -0.106 0.000 2.281 91 K HA -0.152 4.168 4.320 -0.000 0.000 0.203 91 K C 1.449 177.863 176.600 -0.311 0.000 1.046 91 K CA 2.156 58.304 56.287 -0.231 0.000 0.938 91 K CB -0.638 31.657 32.500 -0.341 0.000 0.737 91 K HN 0.554 nan 8.250 nan 0.000 0.458 92 Y N 0.074 120.365 120.300 -0.014 0.000 2.517 92 Y HA 0.201 4.751 4.550 -0.000 0.000 0.281 92 Y C 0.985 176.865 175.900 -0.033 0.000 1.125 92 Y CA -0.102 57.987 58.100 -0.018 0.000 1.283 92 Y CB 0.494 38.946 38.460 -0.013 0.000 1.042 92 Y HN 0.014 nan 8.280 nan 0.000 0.547 93 M N 1.910 121.534 119.600 0.040 0.000 2.944 93 M HA 0.290 4.770 4.480 -0.000 0.000 0.235 93 M C -2.907 173.316 176.300 -0.129 0.000 1.188 93 M CA -1.547 53.734 55.300 -0.032 0.000 0.688 93 M CB 0.279 32.856 32.600 -0.038 0.000 1.406 93 M HN -0.129 nan 8.290 nan 0.000 0.479 94 P HA 0.190 nan 4.420 nan 0.000 0.276 94 P C -1.003 176.182 177.300 -0.192 0.000 1.244 94 P CA -0.152 62.873 63.100 -0.126 0.000 0.801 94 P CB 0.516 32.188 31.700 -0.047 0.000 1.006 95 Y N 0.688 120.985 120.300 -0.004 0.000 2.537 95 Y HA 0.130 4.680 4.550 -0.000 0.000 0.339 95 Y C 1.547 177.443 175.900 -0.007 0.000 1.066 95 Y CA -0.021 58.074 58.100 -0.008 0.000 1.357 95 Y CB -0.027 38.428 38.460 -0.009 0.000 1.175 95 Y HN 0.072 nan 8.280 nan 0.000 0.525 96 M N 6.263 125.939 119.600 0.126 0.000 3.422 96 M HA 0.263 4.743 4.480 -0.000 0.000 0.248 96 M C -0.805 175.543 176.300 0.079 0.000 1.433 96 M CA -0.320 55.025 55.300 0.076 0.000 1.592 96 M CB -0.658 31.969 32.600 0.045 0.000 1.078 96 M HN 0.453 nan 8.290 nan 0.000 0.578 97 V N -0.646 119.319 119.914 0.086 0.000 3.130 97 V HA 0.799 4.919 4.120 -0.000 0.000 0.310 97 V C -1.242 174.887 176.094 0.058 0.000 1.158 97 V CA -0.828 61.513 62.300 0.068 0.000 1.029 97 V CB 2.286 34.142 31.823 0.056 0.000 1.057 97 V HN 0.509 nan 8.190 nan 0.000 0.436 98 Q N 1.586 121.420 119.800 0.056 0.000 2.304 98 Q HA 0.771 5.111 4.340 -0.000 0.000 0.270 98 Q C -1.870 174.167 176.000 0.061 0.000 1.035 98 Q CA -0.364 55.474 55.803 0.058 0.000 0.781 98 Q CB 1.795 30.571 28.738 0.063 0.000 1.261 98 Q HN 0.929 nan 8.270 nan 0.000 0.444 99 L N 3.892 125.150 121.223 0.059 0.000 2.362 99 L HA 0.637 4.977 4.340 -0.000 0.000 0.271 99 L C -0.716 176.204 176.870 0.083 0.000 1.002 99 L CA -0.981 53.896 54.840 0.063 0.000 0.818 99 L CB 1.722 43.803 42.059 0.037 0.000 1.298 99 L HN 0.526 nan 8.230 nan 0.000 0.420 100 L N 2.921 124.200 121.223 0.094 0.000 2.322 100 L HA 0.642 4.982 4.340 -0.000 0.000 0.281 100 L C -0.798 176.147 176.870 0.126 0.000 1.014 100 L CA -0.846 54.062 54.840 0.113 0.000 0.815 100 L CB 2.256 44.375 42.059 0.100 0.000 1.247 100 L HN 0.271 nan 8.230 nan 0.000 0.421 101 V N 1.930 121.941 119.914 0.161 0.000 2.487 101 V HA 0.763 4.883 4.120 -0.000 0.000 0.298 101 V C 0.252 176.485 176.094 0.232 0.000 1.028 101 V CA -0.390 62.011 62.300 0.168 0.000 0.860 101 V CB 1.744 33.636 31.823 0.115 0.000 0.991 101 V HN 0.894 nan 8.190 nan 0.000 0.427 102 G N 2.116 111.038 108.800 0.205 0.000 2.563 102 G HA2 0.881 4.841 3.960 -0.000 0.000 0.302 102 G HA3 0.881 4.841 3.960 -0.000 0.000 0.302 102 G C -0.395 174.638 174.900 0.221 0.000 1.301 102 G CA -0.130 45.097 45.100 0.212 0.000 0.965 102 G HN 1.221 nan 8.290 nan 0.000 0.480 103 G N -0.554 108.383 108.800 0.228 0.000 2.325 103 G HA2 0.443 4.403 3.960 -0.000 0.000 0.295 103 G HA3 0.443 4.403 3.960 -0.000 0.000 0.295 103 G C -1.815 173.202 174.900 0.196 0.000 1.274 103 G CA -0.741 44.494 45.100 0.225 0.000 0.857 103 G HN 0.718 nan 8.290 nan 0.000 0.499 104 I N 1.938 122.617 120.570 0.183 0.000 2.418 104 I HA 0.401 4.571 4.170 -0.000 0.000 0.287 104 I C -0.180 175.971 176.117 0.056 0.000 1.008 104 I CA -0.556 60.787 61.300 0.072 0.000 1.104 104 I CB 1.141 39.126 38.000 -0.025 0.000 1.264 104 I HN 0.835 nan 8.210 nan 0.000 0.438 105 D N 3.280 123.736 120.400 0.093 0.000 3.059 105 D HA 0.031 4.671 4.640 -0.000 0.000 0.231 105 D C 1.437 177.735 176.300 -0.003 0.000 1.331 105 D CA 0.534 54.567 54.000 0.055 0.000 1.288 105 D CB -0.336 40.541 40.800 0.127 0.000 0.922 105 D HN 0.461 nan 8.370 nan 0.000 0.197 106 T N -2.514 112.069 114.554 0.049 0.000 3.088 106 T HA 0.524 4.874 4.350 -0.000 0.000 0.259 106 T C 0.667 175.360 174.700 -0.011 0.000 1.122 106 T CA 0.241 62.350 62.100 0.014 0.000 1.095 106 T CB -0.203 68.686 68.868 0.036 0.000 0.930 106 T HN 0.545 nan 8.240 nan 0.000 0.508 107 A N 1.299 124.101 122.820 -0.029 0.000 2.594 107 A HA 0.767 5.087 4.320 -0.000 0.000 0.291 107 A C -3.225 174.127 177.584 -0.386 0.000 1.105 107 A CA -2.116 49.807 52.037 -0.190 0.000 0.694 107 A CB 1.130 20.003 19.000 -0.211 0.000 1.291 107 A HN 0.079 nan 8.150 nan 0.000 0.410 108 P HA 0.463 nan 4.420 nan 0.000 0.275 108 P C -1.123 175.858 177.300 -0.532 0.000 1.227 108 P CA 0.364 63.297 63.100 -0.278 0.000 0.781 108 P CB 0.438 32.059 31.700 -0.132 0.000 0.906 109 H N -0.067 119.032 119.070 0.048 0.000 2.894 109 H HA 0.418 4.974 4.556 -0.000 0.000 0.367 109 H C -1.070 174.262 175.328 0.006 0.000 1.144 109 H CA -0.682 55.362 56.048 -0.008 0.000 1.180 109 H CB 1.810 31.648 29.762 0.127 0.000 1.758 109 H HN 0.068 nan 8.280 nan 0.000 0.541 110 V N 3.654 123.558 119.914 -0.017 0.000 2.540 110 V HA 0.369 4.489 4.120 -0.000 0.000 0.302 110 V C -0.807 175.184 176.094 -0.171 0.000 1.035 110 V CA -0.571 61.734 62.300 0.010 0.000 0.873 110 V CB 1.394 33.221 31.823 0.006 0.000 0.992 110 V HN 0.475 nan 8.190 nan 0.000 0.428 111 F N 2.012 121.996 119.950 0.056 0.000 2.520 111 F HA 0.608 5.135 4.527 -0.000 0.000 0.322 111 F C 0.426 176.245 175.800 0.032 0.000 1.103 111 F CA -0.418 57.601 58.000 0.031 0.000 0.926 111 F CB 2.295 41.302 39.000 0.012 0.000 1.154 111 F HN 0.390 nan 8.300 nan 0.000 0.453 112 S N 3.623 119.443 115.700 0.200 0.000 2.449 112 S HA 0.814 5.284 4.470 -0.000 0.000 0.310 112 S C -0.890 173.785 174.600 0.125 0.000 1.096 112 S CA -0.369 57.913 58.200 0.137 0.000 1.095 112 S CB 0.247 63.508 63.200 0.101 0.000 1.007 112 S HN 0.461 nan 8.310 nan 0.000 0.474 113 I N 4.176 124.804 120.570 0.095 0.000 2.498 113 I HA 0.393 4.563 4.170 -0.000 0.000 0.290 113 I C -0.577 175.570 176.117 0.050 0.000 1.032 113 I CA -0.759 60.579 61.300 0.065 0.000 1.073 113 I CB 2.192 40.217 38.000 0.042 0.000 1.251 113 I HN 0.632 nan 8.210 nan 0.000 0.426 114 D N 4.752 125.176 120.400 0.039 0.000 2.487 114 D HA 0.500 5.140 4.640 -0.000 0.000 0.262 114 D C 0.825 177.144 176.300 0.032 0.000 1.130 114 D CA -0.735 53.286 54.000 0.034 0.000 1.038 114 D CB 1.242 42.057 40.800 0.025 0.000 1.142 114 D HN 0.472 nan 8.370 nan 0.000 0.575 115 A N -0.515 122.324 122.820 0.032 0.000 2.168 115 A HA 0.266 4.586 4.320 -0.000 0.000 0.215 115 A C 1.767 179.362 177.584 0.018 0.000 1.152 115 A CA 1.278 53.340 52.037 0.042 0.000 0.716 115 A CB -0.896 18.128 19.000 0.039 0.000 0.794 115 A HN 0.654 nan 8.150 nan 0.000 0.465 116 A N -1.839 120.976 122.820 -0.009 0.000 2.387 116 A HA 0.462 4.782 4.320 -0.000 0.000 0.234 116 A C 1.558 179.128 177.584 -0.023 0.000 1.253 116 A CA 0.915 52.926 52.037 -0.042 0.000 0.894 116 A CB -0.706 18.252 19.000 -0.070 0.000 0.963 116 A HN 1.731 nan 8.150 nan 0.000 0.508 117 G N -1.148 107.653 108.800 0.002 0.000 2.136 117 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.242 117 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.242 117 G C 0.642 175.543 174.900 0.001 0.000 0.989 117 G CA 0.131 45.233 45.100 0.003 0.000 0.682 117 G HN 1.412 nan 8.290 nan 0.000 0.522 118 G N -0.181 108.622 108.800 0.005 0.000 2.361 118 G HA2 0.531 4.491 3.960 -0.000 0.000 0.260 118 G HA3 0.531 4.491 3.960 -0.000 0.000 0.260 118 G C 0.064 174.983 174.900 0.032 0.000 1.261 118 G CA 0.930 46.038 45.100 0.012 0.000 0.897 118 G HN 1.164 nan 8.290 nan 0.000 0.499 119 S N 1.294 117.021 115.700 0.045 0.000 2.605 119 S HA 0.619 5.089 4.470 -0.000 0.000 0.308 119 S C -0.667 174.016 174.600 0.137 0.000 1.113 119 S CA -0.583 57.672 58.200 0.090 0.000 1.049 119 S CB 1.315 64.550 63.200 0.057 0.000 1.001 119 S HN 0.517 nan 8.310 nan 0.000 0.480 120 V N 4.652 124.661 119.914 0.158 0.000 2.638 120 V HA 0.467 4.587 4.120 -0.000 0.000 0.306 120 V C 0.026 176.151 176.094 0.051 0.000 1.052 120 V CA -0.907 61.458 62.300 0.108 0.000 0.885 120 V CB 1.766 33.608 31.823 0.031 0.000 0.999 120 V HN 0.928 nan 8.190 nan 0.000 0.424 121 E N 2.892 123.028 120.200 -0.106 0.000 2.373 121 E HA 0.329 4.679 4.350 -0.000 0.000 0.267 121 E C -1.110 175.318 176.600 -0.286 0.000 1.032 121 E CA -0.020 56.073 56.400 -0.511 0.000 0.889 121 E CB 0.906 30.178 29.700 -0.713 0.000 0.984 121 E HN 0.735 nan 8.360 nan 0.000 0.425 122 D N 1.989 122.212 120.400 -0.294 0.000 2.596 122 D HA 0.126 4.766 4.640 -0.000 0.000 0.262 122 D C 0.861 177.026 176.300 -0.225 0.000 1.210 122 D CA -0.525 53.337 54.000 -0.230 0.000 0.873 122 D CB 1.203 41.883 40.800 -0.200 0.000 1.408 122 D HN 0.518 nan 8.370 nan 0.000 0.441 123 I N -1.056 119.353 120.570 -0.267 0.000 2.617 123 I HA 0.085 4.255 4.170 -0.000 0.000 0.256 123 I C 0.009 176.006 176.117 -0.201 0.000 1.167 123 I CA 0.749 61.921 61.300 -0.213 0.000 1.469 123 I CB -0.143 37.740 38.000 -0.196 0.000 1.098 123 I HN 0.290 nan 8.210 nan 0.000 0.436 124 Y N 0.225 120.371 120.300 -0.257 0.000 2.638 124 Y HA 0.871 5.420 4.550 -0.000 0.000 0.335 124 Y C -1.005 174.808 175.900 -0.145 0.000 1.155 124 Y CA -1.411 56.537 58.100 -0.253 0.000 1.046 124 Y CB 0.710 38.909 38.460 -0.436 0.000 1.303 124 Y HN 0.114 nan 8.280 nan 0.000 0.460 125 A N 1.061 123.941 122.820 0.100 0.000 2.612 125 A HA 0.819 5.139 4.320 -0.000 0.000 0.293 125 A C -1.461 176.071 177.584 -0.087 0.000 1.075 125 A CA -0.207 51.867 52.037 0.062 0.000 0.680 125 A CB 1.546 20.599 19.000 0.088 0.000 1.279 125 A HN 1.327 nan 8.150 nan 0.000 0.411 126 S N -0.543 115.092 115.700 -0.109 0.000 2.541 126 S HA 0.865 5.335 4.470 -0.000 0.000 0.271 126 S C -0.500 174.168 174.600 0.113 0.000 1.133 126 S CA 0.360 58.499 58.200 -0.102 0.000 0.876 126 S CB 1.613 64.596 63.200 -0.360 0.000 1.105 126 S HN 2.021 nan 8.310 nan 0.000 0.470 127 T N 0.276 114.882 114.554 0.088 0.000 2.901 127 T HA 0.931 5.281 4.350 -0.000 0.000 0.293 127 T C 0.414 175.171 174.700 0.095 0.000 1.084 127 T CA -0.040 62.125 62.100 0.108 0.000 1.008 127 T CB 0.814 69.737 68.868 0.091 0.000 1.170 127 T HN 2.072 nan 8.240 nan 0.000 0.509 128 G N 0.683 109.539 108.800 0.093 0.000 2.712 128 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.683 128 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.683 128 G C 0.701 175.662 174.900 0.101 0.000 1.320 128 G CA 0.397 45.550 45.100 0.089 0.000 0.847 128 G HN 1.903 nan 8.290 nan 0.000 0.553 129 S N -1.023 114.739 115.700 0.103 0.000 2.419 129 S HA 0.063 4.533 4.470 -0.000 0.000 0.235 129 S C 2.344 177.059 174.600 0.192 0.000 1.019 129 S CA 1.990 60.264 58.200 0.123 0.000 0.982 129 S CB -0.201 63.070 63.200 0.118 0.000 0.789 129 S HN 2.154 nan 8.310 nan 0.000 0.490 130 G N 1.353 110.277 108.800 0.206 0.000 2.985 130 G HA2 0.090 4.050 3.960 -0.000 0.000 0.209 130 G HA3 0.090 4.050 3.960 -0.000 0.000 0.209 130 G C 1.469 176.550 174.900 0.301 0.000 1.165 130 G CA 0.504 45.805 45.100 0.335 0.000 0.776 130 G HN 0.697 nan 8.290 nan 0.000 0.541 131 S N 1.647 117.453 115.700 0.176 0.000 2.382 131 S HA -0.049 4.421 4.470 -0.000 0.000 0.228 131 S C 0.138 174.857 174.600 0.198 0.000 1.027 131 S CA 1.107 59.406 58.200 0.166 0.000 0.991 131 S CB -1.050 62.275 63.200 0.209 0.000 0.823 131 S HN 0.271 nan 8.310 nan 0.000 0.469 132 P HA -0.027 nan 4.420 nan 0.000 0.216 132 P C 0.955 178.171 177.300 -0.140 0.000 1.150 132 P CA 0.995 64.025 63.100 -0.117 0.000 0.837 132 P CB -0.263 31.184 31.700 -0.422 0.000 0.786 133 F N -0.821 119.184 119.950 0.093 0.000 2.134 133 F HA -0.147 4.380 4.527 -0.000 0.000 0.299 133 F C 2.402 178.223 175.800 0.035 0.000 1.097 133 F CA 0.978 59.011 58.000 0.054 0.000 1.264 133 F CB -1.876 37.144 39.000 0.032 0.000 1.001 133 F HN -0.272 nan 8.300 nan 0.000 0.479 134 V N -0.961 119.059 119.914 0.177 0.000 2.287 134 V HA -0.335 3.784 4.120 -0.000 0.000 0.248 134 V C 2.105 178.163 176.094 -0.059 0.000 1.053 134 V CA 1.856 64.162 62.300 0.010 0.000 1.027 134 V CB -0.925 30.851 31.823 -0.079 0.000 0.646 134 V HN 0.278 nan 8.190 nan 0.000 0.447 135 Y N 1.289 121.597 120.300 0.013 0.000 2.224 135 Y HA -0.087 4.463 4.550 -0.000 0.000 0.289 135 Y C 2.506 178.413 175.900 0.012 0.000 1.146 135 Y CA 1.443 59.556 58.100 0.021 0.000 1.182 135 Y CB -1.118 37.365 38.460 0.038 0.000 0.983 135 Y HN 0.262 nan 8.280 nan 0.000 0.524 136 G N -0.304 108.590 108.800 0.158 0.000 2.514 136 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 136 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 136 G C 1.819 176.759 174.900 0.067 0.000 1.198 136 G CA 1.738 46.899 45.100 0.102 0.000 0.780 136 G HN 0.274 nan 8.290 nan 0.000 0.565 137 V N 1.110 121.050 119.914 0.044 0.000 2.287 137 V HA -0.159 3.961 4.120 -0.000 0.000 0.248 137 V C 2.950 179.019 176.094 -0.042 0.000 1.053 137 V CA 1.704 64.007 62.300 0.005 0.000 1.027 137 V CB -0.546 31.273 31.823 -0.006 0.000 0.646 137 V HN 0.352 nan 8.190 nan 0.000 0.447 138 L N -0.647 120.498 121.223 -0.130 0.000 2.056 138 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 138 L C 2.771 179.566 176.870 -0.125 0.000 1.078 138 L CA 1.354 56.013 54.840 -0.303 0.000 0.749 138 L CB -0.763 40.780 42.059 -0.860 0.000 0.901 138 L HN 0.300 nan 8.230 nan 0.000 0.433 139 E N -0.137 120.083 120.200 0.034 0.000 2.070 139 E HA -0.240 4.110 4.350 -0.000 0.000 0.197 139 E C 2.385 179.050 176.600 0.109 0.000 1.004 139 E CA 1.742 58.234 56.400 0.153 0.000 0.805 139 E CB -0.220 29.575 29.700 0.157 0.000 0.744 139 E HN 0.317 nan 8.360 nan 0.000 0.451 140 S N -0.173 115.567 115.700 0.067 0.000 2.371 140 S HA -0.106 4.364 4.470 -0.000 0.000 0.224 140 S C 1.645 176.270 174.600 0.042 0.000 1.029 140 S CA 1.154 59.385 58.200 0.051 0.000 0.978 140 S CB 0.150 63.373 63.200 0.038 0.000 0.833 140 S HN 0.216 nan 8.310 nan 0.000 0.466 141 Q N -1.361 118.457 119.800 0.031 0.000 2.245 141 Q HA 0.243 4.583 4.340 -0.000 0.000 0.236 141 Q C -0.540 175.465 176.000 0.009 0.000 0.842 141 Q CA -0.333 55.476 55.803 0.010 0.000 0.945 141 Q CB 0.490 29.222 28.738 -0.010 0.000 1.122 141 Q HN 0.646 nan 8.270 nan 0.000 0.506 142 Y N 1.496 121.747 120.300 -0.081 0.000 2.511 142 Y HA 0.198 4.748 4.550 -0.000 0.000 0.332 142 Y C -0.393 175.508 175.900 0.002 0.000 1.177 142 Y CA 0.332 58.385 58.100 -0.078 0.000 1.422 142 Y CB 0.929 39.285 38.460 -0.173 0.000 1.271 142 Y HN -0.188 nan 8.280 nan 0.000 0.550 143 S N 4.247 119.419 115.700 -0.881 0.000 2.571 143 S HA 0.241 4.711 4.470 -0.000 0.000 0.284 143 S C 0.261 174.318 174.600 -0.905 0.000 1.128 143 S CA -0.735 57.083 58.200 -0.636 0.000 0.970 143 S CB 1.367 64.393 63.200 -0.289 0.000 1.039 143 S HN 0.905 nan 8.310 nan 0.000 0.485 144 E N 2.259 122.200 120.200 -0.432 0.000 2.396 144 E HA -0.064 4.286 4.350 -0.000 0.000 0.200 144 E C 0.892 177.416 176.600 -0.127 0.000 1.023 144 E CA 0.931 57.246 56.400 -0.141 0.000 0.857 144 E CB 0.132 29.875 29.700 0.072 0.000 0.775 144 E HN 0.523 nan 8.360 nan 0.000 0.525 145 K N -0.382 119.924 120.400 -0.157 0.000 2.374 145 K HA 0.167 4.487 4.320 -0.000 0.000 0.196 145 K C 0.237 176.769 176.600 -0.114 0.000 1.023 145 K CA -0.214 56.012 56.287 -0.102 0.000 1.103 145 K CB 0.371 32.825 32.500 -0.076 0.000 0.848 145 K HN 0.079 nan 8.250 nan 0.000 0.528 146 M N 1.925 121.422 119.600 -0.172 0.000 2.252 146 M HA -0.036 4.444 4.480 -0.000 0.000 0.333 146 M C 0.846 177.094 176.300 -0.088 0.000 1.111 146 M CA 0.383 55.599 55.300 -0.141 0.000 1.140 146 M CB 0.576 33.064 32.600 -0.188 0.000 1.538 146 M HN 0.141 nan 8.290 nan 0.000 0.448 147 T N -0.589 113.925 114.554 -0.066 0.000 2.788 147 T HA 0.208 4.558 4.350 -0.000 0.000 0.287 147 T C 1.134 175.810 174.700 -0.040 0.000 1.007 147 T CA -1.123 60.950 62.100 -0.045 0.000 1.005 147 T CB 0.763 69.608 68.868 -0.037 0.000 1.012 147 T HN 0.436 nan 8.240 nan 0.000 0.530 148 V N 1.293 121.190 119.914 -0.029 0.000 2.332 148 V HA -0.163 3.957 4.120 -0.000 0.000 0.248 148 V C 2.500 178.577 176.094 -0.028 0.000 1.055 148 V CA 2.219 64.504 62.300 -0.024 0.000 1.038 148 V CB -0.864 30.947 31.823 -0.020 0.000 0.651 148 V HN 0.867 nan 8.190 nan 0.000 0.450 149 D N -0.308 120.075 120.400 -0.028 0.000 2.117 149 D HA -0.154 4.486 4.640 -0.000 0.000 0.197 149 D C 2.225 178.505 176.300 -0.032 0.000 0.987 149 D CA 1.243 55.226 54.000 -0.029 0.000 0.829 149 D CB -0.211 40.574 40.800 -0.026 0.000 0.961 149 D HN 0.559 nan 8.370 nan 0.000 0.460 150 E N 0.192 120.369 120.200 -0.038 0.000 2.058 150 E HA -0.114 4.236 4.350 -0.000 0.000 0.194 150 E C 2.206 178.779 176.600 -0.045 0.000 0.997 150 E CA 1.120 57.493 56.400 -0.046 0.000 0.801 150 E CB -0.262 29.402 29.700 -0.059 0.000 0.746 150 E HN 0.291 nan 8.360 nan 0.000 0.450 151 G N 0.710 109.485 108.800 -0.041 0.000 2.422 151 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.218 151 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.218 151 G C 1.725 176.613 174.900 -0.020 0.000 1.146 151 G CA 0.632 45.718 45.100 -0.023 0.000 0.769 151 G HN 0.121 nan 8.290 nan 0.000 0.547 152 V N 1.266 121.164 119.914 -0.026 0.000 2.407 152 V HA -0.137 3.982 4.120 -0.000 0.000 0.248 152 V C 2.501 178.577 176.094 -0.030 0.000 1.055 152 V CA 2.071 64.353 62.300 -0.030 0.000 1.049 152 V CB -0.311 31.492 31.823 -0.033 0.000 0.662 152 V HN 0.262 nan 8.190 nan 0.000 0.455 153 D N -0.205 120.177 120.400 -0.030 0.000 2.117 153 D HA -0.115 4.525 4.640 -0.000 0.000 0.198 153 D C 1.970 178.252 176.300 -0.030 0.000 0.982 153 D CA 0.940 54.923 54.000 -0.029 0.000 0.828 153 D CB -0.248 40.534 40.800 -0.029 0.000 0.967 153 D HN 0.346 nan 8.370 nan 0.000 0.464 154 L N 1.146 122.350 121.223 -0.032 0.000 2.012 154 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 154 L C 2.346 179.194 176.870 -0.038 0.000 1.073 154 L CA 1.517 56.337 54.840 -0.033 0.000 0.748 154 L CB -0.660 41.383 42.059 -0.027 0.000 0.891 154 L HN 0.066 nan 8.230 nan 0.000 0.431 155 V N -2.805 117.088 119.914 -0.036 0.000 2.667 155 V HA -0.135 3.985 4.120 -0.000 0.000 0.252 155 V C 2.359 178.430 176.094 -0.037 0.000 1.065 155 V CA 1.635 63.910 62.300 -0.043 0.000 1.083 155 V CB -0.769 31.031 31.823 -0.039 0.000 0.692 155 V HN 0.430 nan 8.190 nan 0.000 0.468 156 I N 0.104 120.654 120.570 -0.032 0.000 2.252 156 I HA -0.132 4.038 4.170 -0.000 0.000 0.245 156 I C 3.081 179.182 176.117 -0.026 0.000 1.102 156 I CA 1.681 62.964 61.300 -0.029 0.000 1.385 156 I CB -0.387 37.596 38.000 -0.027 0.000 1.064 156 I HN 0.193 nan 8.210 nan 0.000 0.414 157 R N 0.707 121.191 120.500 -0.026 0.000 2.073 157 R HA -0.156 4.184 4.340 -0.000 0.000 0.234 157 R C 2.450 178.738 176.300 -0.020 0.000 1.134 157 R CA 1.590 57.676 56.100 -0.023 0.000 0.952 157 R CB -0.522 29.765 30.300 -0.022 0.000 0.850 157 R HN 0.373 nan 8.270 nan 0.000 0.433 158 A N 1.392 124.196 122.820 -0.028 0.000 1.858 158 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 158 A C 2.176 179.756 177.584 -0.008 0.000 1.190 158 A CA 1.302 53.324 52.037 -0.025 0.000 0.617 158 A CB -0.547 18.415 19.000 -0.064 0.000 0.827 158 A HN 0.188 nan 8.150 nan 0.000 0.443 159 I N -0.173 120.386 120.570 -0.018 0.000 2.286 159 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 159 I C 2.597 178.704 176.117 -0.017 0.000 1.115 159 I CA 1.359 62.653 61.300 -0.010 0.000 1.392 159 I CB -0.316 37.674 38.000 -0.016 0.000 1.065 159 I HN 0.226 nan 8.210 nan 0.000 0.418 160 S N 0.786 116.473 115.700 -0.023 0.000 2.382 160 S HA -0.140 4.330 4.470 -0.000 0.000 0.228 160 S C 2.272 176.845 174.600 -0.044 0.000 1.027 160 S CA 1.318 59.499 58.200 -0.031 0.000 0.991 160 S CB -0.279 62.904 63.200 -0.028 0.000 0.823 160 S HN 0.549 nan 8.310 nan 0.000 0.469 161 A N 1.604 124.404 122.820 -0.032 0.000 1.902 161 A HA 0.126 4.446 4.320 -0.000 0.000 0.217 161 A C 2.364 179.882 177.584 -0.110 0.000 1.181 161 A CA 1.669 53.681 52.037 -0.042 0.000 0.623 161 A CB -1.108 17.900 19.000 0.013 0.000 0.818 161 A HN 0.508 nan 8.150 nan 0.000 0.443 162 A N -0.110 122.680 122.820 -0.050 0.000 1.902 162 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 162 A C 2.085 179.551 177.584 -0.198 0.000 1.181 162 A CA 1.891 53.873 52.037 -0.092 0.000 0.623 162 A CB -0.462 18.604 19.000 0.109 0.000 0.818 162 A HN 0.543 nan 8.150 nan 0.000 0.443 163 K N -0.692 119.643 120.400 -0.109 0.000 2.147 163 K HA -0.132 4.188 4.320 -0.000 0.000 0.205 163 K C 2.087 178.604 176.600 -0.139 0.000 1.049 163 K CA 1.271 57.500 56.287 -0.096 0.000 0.936 163 K CB -0.070 32.397 32.500 -0.055 0.000 0.722 163 K HN 0.376 nan 8.250 nan 0.000 0.446 164 Q N -0.053 119.644 119.800 -0.171 0.000 2.369 164 Q HA -0.028 4.312 4.340 -0.000 0.000 0.206 164 Q C 1.364 177.218 176.000 -0.242 0.000 0.963 164 Q CA 1.050 56.753 55.803 -0.167 0.000 0.894 164 Q CB 0.436 29.093 28.738 -0.136 0.000 0.965 164 Q HN 0.177 nan 8.270 nan 0.000 0.475 165 R N -0.392 119.842 120.500 -0.443 0.000 2.521 165 R HA 0.139 4.479 4.340 -0.000 0.000 0.289 165 R C -0.400 175.545 176.300 -0.593 0.000 0.936 165 R CA 0.030 55.750 56.100 -0.633 0.000 1.089 165 R CB 0.770 30.369 30.300 -1.167 0.000 1.348 165 R HN 0.043 nan 8.270 nan 0.000 0.536 166 D N 0.538 120.686 120.400 -0.419 0.000 2.462 166 D HA 0.078 4.718 4.640 -0.000 0.000 0.245 166 D C 0.839 177.109 176.300 -0.050 0.000 1.122 166 D CA -0.205 53.726 54.000 -0.116 0.000 0.864 166 D CB 1.441 42.270 40.800 0.047 0.000 1.098 166 D HN -0.045 nan 8.370 nan 0.000 0.541 167 S N 2.343 118.037 115.700 -0.011 0.000 2.515 167 S HA -0.043 4.427 4.470 -0.000 0.000 0.231 167 S C 1.649 176.263 174.600 0.023 0.000 0.987 167 S CA 0.474 58.673 58.200 -0.000 0.000 0.936 167 S CB 0.012 63.217 63.200 0.007 0.000 0.766 167 S HN 0.420 nan 8.310 nan 0.000 0.528 168 A N 0.583 123.428 122.820 0.041 0.000 2.278 168 A HA 0.535 4.855 4.320 -0.000 0.000 0.212 168 A C 0.765 178.378 177.584 0.048 0.000 1.213 168 A CA -0.313 51.755 52.037 0.052 0.000 0.840 168 A CB -0.039 19.001 19.000 0.066 0.000 0.866 168 A HN 0.390 nan 8.150 nan 0.000 0.489 169 S N -1.003 114.716 115.700 0.032 0.000 2.532 169 S HA 0.786 5.255 4.470 -0.000 0.000 0.301 169 S C 0.064 174.667 174.600 0.006 0.000 1.083 169 S CA 0.015 58.229 58.200 0.023 0.000 1.025 169 S CB 1.852 65.065 63.200 0.021 0.000 1.056 169 S HN 1.041 nan 8.310 nan 0.000 0.494 170 G N -0.063 108.742 108.800 0.008 0.000 2.328 170 G HA2 0.619 4.579 3.960 -0.000 0.000 0.295 170 G HA3 0.619 4.579 3.960 -0.000 0.000 0.295 170 G C -0.341 174.563 174.900 0.006 0.000 1.413 170 G CA 0.359 45.460 45.100 0.002 0.000 0.817 170 G HN 1.447 nan 8.290 nan 0.000 0.546 171 G N -1.158 107.644 108.800 0.003 0.000 2.728 171 G HA2 0.326 4.286 3.960 -0.000 0.000 0.294 171 G HA3 0.326 4.286 3.960 -0.000 0.000 0.294 171 G C 0.067 174.964 174.900 -0.004 0.000 1.342 171 G CA 0.422 45.525 45.100 0.004 0.000 0.866 171 G HN 2.057 nan 8.290 nan 0.000 0.534 172 M N 0.247 119.844 119.600 -0.006 0.000 2.239 172 M HA 0.532 5.012 4.480 -0.000 0.000 0.348 172 M C 0.723 177.012 176.300 -0.018 0.000 1.239 172 M CA -0.197 55.096 55.300 -0.013 0.000 1.114 172 M CB 0.052 32.644 32.600 -0.013 0.000 1.641 172 M HN 0.423 nan 8.290 nan 0.000 0.453 173 I N 4.819 125.377 120.570 -0.021 0.000 2.452 173 I HA 0.078 4.248 4.170 -0.000 0.000 0.287 173 I C -0.437 175.660 176.117 -0.033 0.000 1.079 173 I CA -0.181 61.103 61.300 -0.026 0.000 1.387 173 I CB 0.181 38.165 38.000 -0.026 0.000 1.404 173 I HN 0.620 nan 8.210 nan 0.000 0.522 174 D N 6.027 126.402 120.400 -0.041 0.000 2.177 174 D HA 0.505 5.145 4.640 -0.000 0.000 0.247 174 D C -0.672 175.596 176.300 -0.053 0.000 1.063 174 D CA -0.054 53.916 54.000 -0.051 0.000 0.867 174 D CB 1.940 42.699 40.800 -0.069 0.000 1.168 174 D HN 0.068 nan 8.370 nan 0.000 0.445 175 V N 0.971 120.848 119.914 -0.061 0.000 2.760 175 V HA 0.805 4.925 4.120 -0.000 0.000 0.309 175 V C -0.526 175.495 176.094 -0.122 0.000 1.077 175 V CA -0.905 61.349 62.300 -0.076 0.000 0.910 175 V CB 1.830 33.614 31.823 -0.065 0.000 1.008 175 V HN 0.701 nan 8.190 nan 0.000 0.424 176 A N 3.878 126.591 122.820 -0.178 0.000 2.371 176 A HA 0.928 5.248 4.320 -0.000 0.000 0.311 176 A C -1.075 176.335 177.584 -0.290 0.000 1.068 176 A CA -0.604 51.215 52.037 -0.363 0.000 0.744 176 A CB 1.883 20.473 19.000 -0.683 0.000 1.239 176 A HN 0.696 nan 8.150 nan 0.000 0.435 177 V N 3.024 122.766 119.914 -0.287 0.000 2.513 177 V HA 0.495 4.615 4.120 -0.000 0.000 0.299 177 V C -0.453 175.540 176.094 -0.169 0.000 1.035 177 V CA -0.235 61.967 62.300 -0.164 0.000 0.889 177 V CB 1.445 33.211 31.823 -0.095 0.000 0.988 177 V HN 0.724 nan 8.190 nan 0.000 0.440 178 I N 4.507 125.039 120.570 -0.065 0.000 2.418 178 I HA 0.619 4.789 4.170 -0.000 0.000 0.287 178 I C 0.007 176.174 176.117 0.083 0.000 1.008 178 I CA -0.192 61.133 61.300 0.043 0.000 1.104 178 I CB 2.154 40.229 38.000 0.125 0.000 1.264 178 I HN 0.779 nan 8.210 nan 0.000 0.438 179 T N 1.113 115.745 114.554 0.129 0.000 2.896 179 T HA 0.458 4.807 4.350 -0.000 0.000 0.297 179 T C 0.486 175.281 174.700 0.158 0.000 1.108 179 T CA -0.841 61.318 62.100 0.099 0.000 1.004 179 T CB 2.550 71.452 68.868 0.056 0.000 1.159 179 T HN 0.501 nan 8.240 nan 0.000 0.499 180 R N 0.766 121.281 120.500 0.026 0.000 2.092 180 R HA 0.087 4.427 4.340 -0.000 0.000 0.231 180 R C 2.343 178.700 176.300 0.095 0.000 1.119 180 R CA 1.598 57.660 56.100 -0.065 0.000 0.970 180 R CB -0.348 29.854 30.300 -0.164 0.000 0.864 180 R HN 0.751 nan 8.270 nan 0.000 0.440 181 K N -0.155 120.289 120.400 0.072 0.000 2.026 181 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 181 K C 0.324 176.991 176.600 0.112 0.000 1.048 181 K CA 1.954 58.287 56.287 0.077 0.000 0.929 181 K CB 0.077 32.603 32.500 0.044 0.000 0.713 181 K HN 0.208 nan 8.250 nan 0.000 0.439 182 D N -0.693 119.779 120.400 0.121 0.000 2.398 182 D HA 0.132 4.772 4.640 -0.000 0.000 0.210 182 D C 0.901 177.278 176.300 0.127 0.000 1.094 182 D CA 0.723 54.784 54.000 0.102 0.000 0.839 182 D CB 0.878 41.714 40.800 0.060 0.000 0.963 182 D HN 0.455 nan 8.370 nan 0.000 0.506 183 G N 1.421 110.363 108.800 0.238 0.000 2.601 183 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.252 183 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.252 183 G C -0.523 174.482 174.900 0.175 0.000 1.294 183 G CA -0.417 44.796 45.100 0.187 0.000 0.912 183 G HN 0.287 nan 8.290 nan 0.000 0.574 184 Y N 0.610 120.900 120.300 -0.017 0.000 2.436 184 Y HA 0.480 5.030 4.550 -0.000 0.000 0.336 184 Y C 0.631 176.529 175.900 -0.004 0.000 1.049 184 Y CA 0.158 58.262 58.100 0.005 0.000 1.294 184 Y CB 0.922 39.371 38.460 -0.019 0.000 1.179 184 Y HN 1.178 nan 8.280 nan 0.000 0.520 185 V N 7.262 127.084 119.914 -0.154 0.000 2.483 185 V HA 0.369 4.489 4.120 -0.000 0.000 0.297 185 V C -0.961 174.993 176.094 -0.233 0.000 1.027 185 V CA -0.734 61.519 62.300 -0.078 0.000 0.855 185 V CB 1.608 33.419 31.823 -0.020 0.000 0.995 185 V HN 0.848 nan 8.190 nan 0.000 0.424 186 Q N 5.196 124.948 119.800 -0.081 0.000 2.293 186 Q HA 0.416 4.756 4.340 -0.000 0.000 0.263 186 Q C -0.589 175.379 176.000 -0.052 0.000 1.002 186 Q CA -0.383 55.377 55.803 -0.072 0.000 0.910 186 Q CB 0.961 29.731 28.738 0.054 0.000 1.185 186 Q HN 0.852 nan 8.270 nan 0.000 0.401 187 L N 6.700 127.880 121.223 -0.072 0.000 2.453 187 L HA 0.187 4.527 4.340 -0.000 0.000 0.272 187 L C -1.904 174.948 176.870 -0.031 0.000 1.182 187 L CA -1.796 53.015 54.840 -0.048 0.000 0.858 187 L CB -0.014 42.014 42.059 -0.053 0.000 1.120 187 L HN 0.513 nan 8.230 nan 0.000 0.474 188 P HA 0.038 nan 4.420 nan 0.000 0.269 188 P C 0.662 177.951 177.300 -0.018 0.000 1.209 188 P CA -0.115 62.976 63.100 -0.015 0.000 0.776 188 P CB 0.595 32.288 31.700 -0.011 0.000 0.876 189 T N 0.968 115.513 114.554 -0.015 0.000 2.720 189 T HA -0.214 4.136 4.350 -0.000 0.000 0.268 189 T C 1.339 176.030 174.700 -0.014 0.000 1.037 189 T CA 2.153 64.243 62.100 -0.016 0.000 1.144 189 T CB -0.908 67.952 68.868 -0.013 0.000 0.864 189 T HN 0.721 nan 8.240 nan 0.000 0.444 190 D N 0.685 121.078 120.400 -0.012 0.000 2.123 190 D HA -0.213 4.427 4.640 -0.000 0.000 0.196 190 D C 2.096 178.388 176.300 -0.013 0.000 0.992 190 D CA 1.399 55.393 54.000 -0.011 0.000 0.833 190 D CB -0.352 40.443 40.800 -0.008 0.000 0.954 190 D HN 0.431 nan 8.370 nan 0.000 0.455 191 Q N -0.563 119.228 119.800 -0.015 0.000 2.079 191 Q HA -0.115 4.224 4.340 -0.000 0.000 0.200 191 Q C 2.065 178.053 176.000 -0.020 0.000 0.974 191 Q CA 1.192 56.985 55.803 -0.017 0.000 0.840 191 Q CB 0.047 28.773 28.738 -0.019 0.000 0.898 191 Q HN 0.368 nan 8.270 nan 0.000 0.430 192 I N 0.998 121.555 120.570 -0.022 0.000 2.142 192 I HA -0.250 3.920 4.170 -0.000 0.000 0.240 192 I C 2.076 178.182 176.117 -0.020 0.000 1.078 192 I CA 1.554 62.840 61.300 -0.023 0.000 1.343 192 I CB -1.440 36.544 38.000 -0.025 0.000 1.046 192 I HN 0.312 nan 8.210 nan 0.000 0.405 193 E N 0.690 120.880 120.200 -0.017 0.000 2.086 193 E HA -0.268 4.082 4.350 -0.000 0.000 0.200 193 E C 2.373 178.964 176.600 -0.014 0.000 1.012 193 E CA 2.150 58.541 56.400 -0.015 0.000 0.812 193 E CB -0.172 29.521 29.700 -0.012 0.000 0.743 193 E HN 0.381 nan 8.360 nan 0.000 0.453 194 S N 0.225 115.916 115.700 -0.014 0.000 2.365 194 S HA -0.236 4.234 4.470 -0.000 0.000 0.225 194 S C 1.910 176.501 174.600 -0.015 0.000 1.039 194 S CA 1.581 59.773 58.200 -0.014 0.000 1.033 194 S CB -0.104 63.088 63.200 -0.013 0.000 0.887 194 S HN 0.163 nan 8.310 nan 0.000 0.447 195 R N 0.083 120.573 120.500 -0.017 0.000 2.120 195 R HA 0.059 4.399 4.340 -0.000 0.000 0.234 195 R C 2.333 178.622 176.300 -0.018 0.000 1.123 195 R CA 1.587 57.676 56.100 -0.019 0.000 0.975 195 R CB -0.475 29.812 30.300 -0.021 0.000 0.866 195 R HN 0.478 nan 8.270 nan 0.000 0.446 196 I N 0.464 121.023 120.570 -0.018 0.000 2.127 196 I HA -0.327 3.843 4.170 -0.000 0.000 0.241 196 I C 2.469 178.577 176.117 -0.016 0.000 1.075 196 I CA 1.507 62.796 61.300 -0.018 0.000 1.334 196 I CB -0.202 37.787 38.000 -0.017 0.000 1.040 196 I HN 0.116 nan 8.210 nan 0.000 0.405 197 R N 0.929 121.421 120.500 -0.014 0.000 2.103 197 R HA -0.206 4.134 4.340 -0.000 0.000 0.234 197 R C 2.279 178.571 176.300 -0.013 0.000 1.132 197 R CA 1.764 57.856 56.100 -0.013 0.000 0.925 197 R CB -0.350 29.944 30.300 -0.012 0.000 0.842 197 R HN 0.315 nan 8.270 nan 0.000 0.430 198 K N 0.489 120.881 120.400 -0.013 0.000 2.211 198 K HA -0.157 4.163 4.320 -0.000 0.000 0.204 198 K C 2.005 178.597 176.600 -0.014 0.000 1.047 198 K CA 1.118 57.397 56.287 -0.013 0.000 0.935 198 K CB -0.152 32.340 32.500 -0.014 0.000 0.728 198 K HN 0.254 nan 8.250 nan 0.000 0.452 199 L N -0.228 120.986 121.223 -0.015 0.000 2.418 199 L HA 0.048 4.388 4.340 -0.000 0.000 0.218 199 L C 0.967 177.829 176.870 -0.014 0.000 1.125 199 L CA 0.466 55.296 54.840 -0.016 0.000 0.835 199 L CB -0.050 41.999 42.059 -0.018 0.000 0.953 199 L HN 0.420 nan 8.230 nan 0.000 0.454 200 G N 0.383 109.174 108.800 -0.014 0.000 2.270 200 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.224 200 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.224 200 G C -0.223 174.669 174.900 -0.014 0.000 1.079 200 G CA -0.112 44.980 45.100 -0.013 0.000 0.807 200 G HN 0.175 nan 8.290 nan 0.000 0.492 201 L N -1.010 120.204 121.223 -0.016 0.000 2.422 201 L HA 0.931 5.271 4.340 -0.000 0.000 0.263 201 L C 0.847 177.706 176.870 -0.018 0.000 1.110 201 L CA -1.662 53.167 54.840 -0.018 0.000 1.065 201 L CB 1.378 43.426 42.059 -0.019 0.000 1.701 201 L HN 0.316 nan 8.230 nan 0.000 0.548 202 I N -1.720 118.838 120.570 -0.020 0.000 3.102 202 I HA 0.593 4.763 4.170 -0.000 0.000 0.310 202 I C -0.618 175.488 176.117 -0.020 0.000 1.246 202 I CA -1.063 60.226 61.300 -0.019 0.000 0.979 202 I CB 2.140 40.128 38.000 -0.020 0.000 1.267 202 I HN 0.574 nan 8.210 nan 0.000 0.451 203 L N 0.000 121.213 121.223 -0.017 0.000 2.949 203 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 203 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 203 L CB 0.000 42.049 42.059 -0.016 0.000 0.961 203 L HN 0.000 nan 8.230 nan 0.000 0.502