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 3q09_1_R DATA FIRST_RESID 8 DATA SEQUENCE KIERGTILTQ PGVFGVFTMF KLRPDWNKVP VAERKGAAEE VKKLIEKHKD DATA SEQUENCE NVLVDLYLTR GLETNSDFFF RINAYDLAKA QTFMREFRST TVGKNADVFE DATA SEQUENCE TLVGVTKPLN YISKDKSPGL NAGLSSATYS GPAPRYVIVI PVKKNAEWWN DATA SEQUENCE MSPEERLKEM EVHTTPTLAY LVNVKRKLYH STGLDDTDFI TYFETDDLTA DATA SEQUENCE FNNLMLSLAQ VKENKFHVRW GSPTTLGTIH SPEDVIKALA D 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.649 176.600 0.081 0.000 0.988 8 K CA 0.000 56.310 56.287 0.038 0.000 0.838 8 K CB 0.000 32.513 32.500 0.022 0.000 1.064 9 I N 3.179 123.802 120.570 0.089 0.000 2.420 9 I HA 0.213 4.383 4.170 0.000 0.000 0.282 9 I C -0.546 175.613 176.117 0.071 0.000 1.019 9 I CA -0.516 60.861 61.300 0.127 0.000 1.130 9 I CB 1.546 39.603 38.000 0.095 0.000 1.262 9 I HN 0.363 nan 8.210 nan 0.000 0.454 10 E N 6.139 126.391 120.200 0.087 0.000 2.200 10 E HA 0.199 4.549 4.350 0.000 0.000 0.283 10 E C 0.665 177.282 176.600 0.028 0.000 1.015 10 E CA -0.322 56.107 56.400 0.049 0.000 0.819 10 E CB 2.117 31.851 29.700 0.056 0.000 1.081 10 E HN 0.516 nan 8.360 nan 0.000 0.397 11 R N 2.709 123.213 120.500 0.007 0.000 2.092 11 R HA -0.087 4.253 4.340 0.000 0.000 0.231 11 R C 1.810 178.107 176.300 -0.004 0.000 1.119 11 R CA 1.689 57.782 56.100 -0.011 0.000 0.970 11 R CB -0.273 30.017 30.300 -0.017 0.000 0.864 11 R HN 0.610 nan 8.270 nan 0.000 0.440 12 G N -1.301 107.504 108.800 0.009 0.000 2.484 12 G HA2 -0.136 3.824 3.960 0.000 0.000 0.218 12 G HA3 -0.136 3.824 3.960 0.000 0.000 0.218 12 G C 1.046 175.957 174.900 0.019 0.000 1.130 12 G CA 1.001 46.109 45.100 0.013 0.000 0.784 12 G HN 0.344 nan 8.290 nan 0.000 0.543 13 T N 0.290 114.862 114.554 0.030 0.000 3.021 13 T HA 0.118 4.468 4.350 0.000 0.000 0.245 13 T C 2.189 176.923 174.700 0.057 0.000 1.028 13 T CA 0.143 62.274 62.100 0.051 0.000 1.139 13 T CB 0.070 68.981 68.868 0.073 0.000 0.884 13 T HN 0.184 nan 8.240 nan 0.000 0.457 14 I N 1.068 121.660 120.570 0.037 0.000 2.614 14 I HA -0.006 4.164 4.170 0.000 0.000 0.258 14 I C 1.517 177.581 176.117 -0.087 0.000 1.189 14 I CA 1.061 62.332 61.300 -0.049 0.000 1.462 14 I CB 0.044 37.934 38.000 -0.183 0.000 1.092 14 I HN 0.195 nan 8.210 nan 0.000 0.442 15 L N -0.798 120.390 121.223 -0.057 0.000 2.375 15 L HA -0.043 4.297 4.340 0.000 0.000 0.215 15 L C 2.304 179.140 176.870 -0.057 0.000 1.108 15 L CA 0.617 55.415 54.840 -0.070 0.000 0.830 15 L CB -0.738 41.292 42.059 -0.049 0.000 0.959 15 L HN 0.089 nan 8.230 nan 0.000 0.457 16 T N -0.764 113.777 114.554 -0.022 0.000 2.821 16 T HA -0.101 4.249 4.350 0.000 0.000 0.267 16 T C 0.981 175.675 174.700 -0.009 0.000 1.046 16 T CA 0.997 63.093 62.100 -0.006 0.000 1.139 16 T CB -0.023 68.854 68.868 0.016 0.000 0.871 16 T HN 0.292 nan 8.240 nan 0.000 0.454 17 Q N 1.140 120.940 119.800 -0.001 0.000 2.256 17 Q HA 0.300 4.640 4.340 0.000 0.000 0.232 17 Q C -2.390 173.602 176.000 -0.012 0.000 0.965 17 Q CA -2.069 53.748 55.803 0.023 0.000 0.908 17 Q CB 0.879 29.679 28.738 0.103 0.000 1.209 17 Q HN 0.202 nan 8.270 nan 0.000 0.489 18 P HA 0.163 nan 4.420 nan 0.000 0.281 18 P C -0.200 177.086 177.300 -0.023 0.000 1.264 18 P CA -0.054 63.029 63.100 -0.028 0.000 0.824 18 P CB 0.912 32.599 31.700 -0.021 0.000 1.092 19 G N -0.453 108.296 108.800 -0.085 0.000 2.147 19 G HA2 -0.156 3.804 3.960 0.000 0.000 0.244 19 G HA3 -0.156 3.804 3.960 0.000 0.000 0.244 19 G C -0.288 174.498 174.900 -0.190 0.000 1.005 19 G CA -0.087 44.934 45.100 -0.131 0.000 0.713 19 G HN 0.508 nan 8.290 nan 0.000 0.515 20 V N 1.128 120.915 119.914 -0.211 0.000 2.347 20 V HA 0.591 4.711 4.120 0.000 0.000 0.280 20 V C 0.420 176.417 176.094 -0.162 0.000 1.021 20 V CA -0.924 61.259 62.300 -0.195 0.000 0.847 20 V CB 0.836 32.542 31.823 -0.194 0.000 0.990 20 V HN 0.237 nan 8.190 nan 0.000 0.444 21 F N 2.833 122.831 119.950 0.079 0.000 2.495 21 F HA 0.539 5.066 4.527 -0.000 0.000 0.365 21 F C 1.160 177.028 175.800 0.113 0.000 1.090 21 F CA 0.170 58.246 58.000 0.127 0.000 1.235 21 F CB 0.797 39.835 39.000 0.064 0.000 1.119 21 F HN 0.528 nan 8.300 nan 0.000 0.562 22 G N 2.167 111.121 108.800 0.257 0.000 2.417 22 G HA2 0.561 4.521 3.960 0.000 0.000 0.320 22 G HA3 0.561 4.521 3.960 0.000 0.000 0.320 22 G C -1.619 173.168 174.900 -0.189 0.000 1.204 22 G CA -0.599 44.353 45.100 -0.247 0.000 0.923 22 G HN 0.488 nan 8.290 nan 0.000 0.466 23 V N 3.143 122.912 119.914 -0.241 0.000 2.325 23 V HA 0.330 4.450 4.120 0.000 0.000 0.280 23 V C -0.922 175.104 176.094 -0.115 0.000 1.016 23 V CA -0.674 61.584 62.300 -0.070 0.000 0.818 23 V CB 0.555 32.380 31.823 0.004 0.000 1.019 23 V HN 0.617 nan 8.190 nan 0.000 0.434 24 F N 2.746 122.704 119.950 0.014 0.000 2.390 24 F HA 0.498 5.025 4.527 -0.000 0.000 0.361 24 F C 0.914 176.772 175.800 0.096 0.000 1.124 24 F CA -0.262 57.803 58.000 0.108 0.000 1.149 24 F CB 1.309 40.306 39.000 -0.004 0.000 1.160 24 F HN 0.349 nan 8.300 nan 0.000 0.501 25 T N 3.939 118.696 114.554 0.338 0.000 2.786 25 T HA 0.523 4.873 4.350 0.000 0.000 0.283 25 T C -0.220 174.540 174.700 0.101 0.000 0.992 25 T CA -0.743 61.420 62.100 0.105 0.000 0.954 25 T CB 1.226 70.092 68.868 -0.003 0.000 0.934 25 T HN 0.230 nan 8.240 nan 0.000 0.440 26 M N 3.573 123.113 119.600 -0.100 0.000 2.157 26 M HA 0.556 5.036 4.480 0.000 0.000 0.354 26 M C -0.992 175.125 176.300 -0.305 0.000 1.170 26 M CA -0.390 54.877 55.300 -0.055 0.000 1.060 26 M CB 0.226 32.800 32.600 -0.042 0.000 1.615 26 M HN 0.519 nan 8.290 nan 0.000 0.460 27 F N 1.670 121.411 119.950 -0.349 0.000 2.538 27 F HA 0.641 5.168 4.527 0.000 0.000 0.325 27 F C 0.140 175.717 175.800 -0.372 0.000 1.066 27 F CA -0.801 56.952 58.000 -0.412 0.000 0.946 27 F CB 1.582 40.105 39.000 -0.795 0.000 1.199 27 F HN 0.297 nan 8.300 nan 0.000 0.473 28 K N 3.087 123.577 120.400 0.149 0.000 2.507 28 K HA 0.494 4.814 4.320 0.000 0.000 0.252 28 K C -1.308 175.401 176.600 0.181 0.000 0.943 28 K CA -0.554 55.807 56.287 0.124 0.000 0.808 28 K CB 1.359 33.909 32.500 0.083 0.000 1.142 28 K HN 0.626 nan 8.250 nan 0.000 0.426 29 L N 4.236 125.533 121.223 0.125 0.000 2.456 29 L HA 0.232 4.572 4.340 0.000 0.000 0.272 29 L C 0.782 177.749 176.870 0.162 0.000 1.189 29 L CA -0.031 54.858 54.840 0.081 0.000 0.846 29 L CB 0.362 42.371 42.059 -0.084 0.000 1.111 29 L HN 0.455 nan 8.230 nan 0.000 0.475 30 R N 3.182 123.806 120.500 0.208 0.000 2.459 30 R HA 0.212 4.552 4.340 0.000 0.000 0.281 30 R C -1.652 174.794 176.300 0.243 0.000 1.050 30 R CA -1.726 54.501 56.100 0.212 0.000 1.055 30 R CB 0.395 30.810 30.300 0.191 0.000 1.045 30 R HN 0.337 nan 8.270 nan 0.000 0.495 31 P HA -0.184 nan 4.420 nan 0.000 0.220 31 P C 0.242 177.625 177.300 0.138 0.000 1.144 31 P CA 1.309 64.499 63.100 0.150 0.000 0.800 31 P CB 0.104 31.867 31.700 0.104 0.000 0.772 32 D N -2.402 118.085 120.400 0.145 0.000 2.328 32 D HA -0.120 4.520 4.640 0.000 0.000 0.226 32 D C 1.607 177.986 176.300 0.132 0.000 1.066 32 D CA -0.141 53.924 54.000 0.108 0.000 0.861 32 D CB -1.205 39.645 40.800 0.084 0.000 0.912 32 D HN 0.353 nan 8.370 nan 0.000 0.521 33 W N 2.403 123.730 121.300 0.046 0.000 2.407 33 W HA -0.105 4.555 4.660 0.000 0.000 0.305 33 W C 0.679 177.217 176.519 0.032 0.000 1.196 33 W CA 0.623 57.995 57.345 0.044 0.000 1.311 33 W CB -0.310 29.192 29.460 0.069 0.000 1.135 33 W HN -0.142 nan 8.180 nan 0.000 0.514 34 N N 1.336 119.936 118.700 -0.165 0.000 2.405 34 N HA -0.201 4.539 4.740 0.000 0.000 0.189 34 N C 1.313 176.693 175.510 -0.217 0.000 1.021 34 N CA 1.533 54.449 53.050 -0.224 0.000 0.891 34 N CB -0.563 37.910 38.487 -0.024 0.000 0.955 34 N HN 0.389 nan 8.380 nan 0.000 0.443 35 K N 0.103 120.404 120.400 -0.165 0.000 2.361 35 K HA 0.146 4.466 4.320 0.000 0.000 0.194 35 K C -0.153 176.366 176.600 -0.135 0.000 1.032 35 K CA -0.062 56.158 56.287 -0.112 0.000 1.048 35 K CB 0.767 33.242 32.500 -0.042 0.000 0.842 35 K HN -0.072 nan 8.250 nan 0.000 0.526 36 V N 3.696 123.486 119.914 -0.208 0.000 2.614 36 V HA 0.086 4.206 4.120 0.000 0.000 0.291 36 V C -2.240 173.733 176.094 -0.201 0.000 1.049 36 V CA -1.892 60.297 62.300 -0.184 0.000 1.038 36 V CB 0.346 32.044 31.823 -0.207 0.000 0.980 36 V HN 0.134 nan 8.190 nan 0.000 0.481 37 P HA -0.110 nan 4.420 nan 0.000 0.248 37 P C -0.119 177.103 177.300 -0.131 0.000 1.127 37 P CA 0.515 63.549 63.100 -0.109 0.000 0.801 37 P CB -0.028 31.627 31.700 -0.075 0.000 0.732 38 V N 3.470 123.305 119.914 -0.131 0.000 2.434 38 V HA 0.208 4.328 4.120 0.000 0.000 0.281 38 V C 1.075 177.120 176.094 -0.082 0.000 1.005 38 V CA 1.867 64.093 62.300 -0.123 0.000 1.089 38 V CB -0.545 31.214 31.823 -0.108 0.000 0.978 38 V HN 0.907 nan 8.190 nan 0.000 0.474 39 A N 4.368 127.144 122.820 -0.073 0.000 3.264 39 A HA -0.119 4.201 4.320 0.000 0.000 0.197 39 A C 1.622 179.181 177.584 -0.042 0.000 1.144 39 A CA 0.621 52.630 52.037 -0.047 0.000 1.539 39 A CB -1.404 17.572 19.000 -0.041 0.000 0.876 39 A HN 0.753 nan 8.150 nan 0.000 0.498 40 E N 0.188 120.354 120.200 -0.056 0.000 2.216 40 E HA -0.009 4.341 4.350 0.000 0.000 0.192 40 E C 2.035 178.603 176.600 -0.054 0.000 0.988 40 E CA 0.940 57.312 56.400 -0.046 0.000 0.834 40 E CB -0.026 29.644 29.700 -0.050 0.000 0.772 40 E HN 0.619 nan 8.360 nan 0.000 0.479 41 R N 0.010 120.435 120.500 -0.124 0.000 2.075 41 R HA -0.006 4.334 4.340 0.000 0.000 0.226 41 R C 2.285 178.568 176.300 -0.029 0.000 1.114 41 R CA 0.752 56.750 56.100 -0.170 0.000 0.972 41 R CB 0.185 30.232 30.300 -0.422 0.000 0.869 41 R HN -0.062 nan 8.270 nan 0.000 0.437 42 K N -0.420 119.955 120.400 -0.041 0.000 2.025 42 K HA -0.037 4.283 4.320 0.000 0.000 0.207 42 K C 1.849 178.455 176.600 0.010 0.000 1.049 42 K CA 1.524 57.805 56.287 -0.010 0.000 0.933 42 K CB -0.549 31.936 32.500 -0.024 0.000 0.714 42 K HN 0.265 nan 8.250 nan 0.000 0.438 43 G N 0.514 109.317 108.800 0.004 0.000 2.882 43 G HA2 -0.016 3.944 3.960 0.000 0.000 0.206 43 G HA3 -0.016 3.944 3.960 0.000 0.000 0.206 43 G C 1.359 176.276 174.900 0.029 0.000 1.155 43 G CA 0.704 45.811 45.100 0.012 0.000 0.800 43 G HN 0.309 nan 8.290 nan 0.000 0.524 44 A N 0.560 123.412 122.820 0.054 0.000 2.067 44 A HA 0.459 4.779 4.320 0.000 0.000 0.217 44 A C 2.633 180.256 177.584 0.065 0.000 1.156 44 A CA 1.531 53.618 52.037 0.083 0.000 0.683 44 A CB -0.257 18.850 19.000 0.179 0.000 0.808 44 A HN 0.531 nan 8.150 nan 0.000 0.455 45 A N -0.087 122.759 122.820 0.045 0.000 1.969 45 A HA -0.066 4.254 4.320 0.000 0.000 0.218 45 A C 1.901 179.499 177.584 0.024 0.000 1.169 45 A CA 1.851 53.900 52.037 0.019 0.000 0.635 45 A CB -0.340 18.659 19.000 -0.002 0.000 0.810 45 A HN 0.530 nan 8.150 nan 0.000 0.445 46 E N 0.319 120.534 120.200 0.026 0.000 2.031 46 E HA -0.226 4.124 4.350 0.000 0.000 0.193 46 E C 1.945 178.570 176.600 0.040 0.000 0.994 46 E CA 1.667 58.083 56.400 0.027 0.000 0.800 46 E CB -0.307 29.405 29.700 0.020 0.000 0.752 46 E HN 0.674 nan 8.360 nan 0.000 0.447 47 E N -0.565 119.661 120.200 0.043 0.000 2.130 47 E HA -0.212 4.138 4.350 0.000 0.000 0.196 47 E C 1.898 178.544 176.600 0.078 0.000 0.998 47 E CA 1.520 57.949 56.400 0.049 0.000 0.806 47 E CB 0.057 29.778 29.700 0.035 0.000 0.738 47 E HN 0.216 nan 8.360 nan 0.000 0.459 48 V N 0.799 120.771 119.914 0.098 0.000 2.346 48 V HA -0.182 3.938 4.120 0.000 0.000 0.244 48 V C 2.444 178.619 176.094 0.136 0.000 1.037 48 V CA 1.821 64.216 62.300 0.157 0.000 1.029 48 V CB -0.446 31.490 31.823 0.187 0.000 0.663 48 V HN 0.229 nan 8.190 nan 0.000 0.454 49 K N 0.154 120.604 120.400 0.084 0.000 2.113 49 K HA -0.242 4.078 4.320 0.000 0.000 0.208 49 K C 2.217 178.863 176.600 0.076 0.000 1.047 49 K CA 1.677 58.002 56.287 0.063 0.000 0.928 49 K CB -0.090 32.430 32.500 0.033 0.000 0.716 49 K HN 0.371 nan 8.250 nan 0.000 0.446 50 K N 0.249 120.695 120.400 0.077 0.000 2.097 50 K HA -0.129 4.191 4.320 0.000 0.000 0.205 50 K C 2.051 178.724 176.600 0.122 0.000 1.050 50 K CA 0.835 57.170 56.287 0.080 0.000 0.938 50 K CB -0.093 32.444 32.500 0.061 0.000 0.718 50 K HN 0.084 nan 8.250 nan 0.000 0.442 51 L N 1.441 122.754 121.223 0.150 0.000 2.141 51 L HA -0.105 4.235 4.340 0.000 0.000 0.209 51 L C 1.806 178.859 176.870 0.306 0.000 1.094 51 L CA 1.410 56.382 54.840 0.221 0.000 0.763 51 L CB -0.112 42.049 42.059 0.170 0.000 0.908 51 L HN 0.105 nan 8.230 nan 0.000 0.437 52 I N -0.687 120.019 120.570 0.226 0.000 2.202 52 I HA -0.253 3.917 4.170 0.000 0.000 0.242 52 I C 2.271 178.451 176.117 0.105 0.000 1.091 52 I CA 1.379 62.761 61.300 0.138 0.000 1.368 52 I CB -0.336 37.709 38.000 0.075 0.000 1.058 52 I HN 0.281 nan 8.210 nan 0.000 0.410 53 E N 0.703 120.960 120.200 0.095 0.000 2.152 53 E HA -0.221 4.129 4.350 0.000 0.000 0.192 53 E C 2.096 178.742 176.600 0.076 0.000 0.983 53 E CA 0.689 57.128 56.400 0.065 0.000 0.818 53 E CB -0.054 29.674 29.700 0.046 0.000 0.758 53 E HN 0.314 nan 8.360 nan 0.000 0.467 54 K N 0.655 121.128 120.400 0.121 0.000 2.152 54 K HA -0.156 4.164 4.320 0.000 0.000 0.206 54 K C 0.502 177.108 176.600 0.011 0.000 1.048 54 K CA 1.169 57.506 56.287 0.083 0.000 0.933 54 K CB 0.006 32.594 32.500 0.146 0.000 0.721 54 K HN 0.202 nan 8.250 nan 0.000 0.447 55 H N 0.177 119.274 119.070 0.046 0.000 2.577 55 H HA 0.187 4.743 4.556 -0.000 0.000 0.306 55 H C 0.681 175.988 175.328 -0.036 0.000 1.109 55 H CA -0.179 55.878 56.048 0.015 0.000 1.063 55 H CB 0.593 30.375 29.762 0.033 0.000 1.535 55 H HN 0.124 nan 8.280 nan 0.000 0.532 56 K N 0.306 120.735 120.400 0.048 0.000 2.049 56 K HA -0.193 4.127 4.320 0.000 0.000 0.219 56 K C 0.467 177.076 176.600 0.014 0.000 1.056 56 K CA 1.965 58.261 56.287 0.016 0.000 0.946 56 K CB 0.099 32.604 32.500 0.008 0.000 0.723 56 K HN 0.393 nan 8.250 nan 0.000 0.453 57 D N -0.807 119.603 120.400 0.018 0.000 2.363 57 D HA 0.054 4.694 4.640 0.000 0.000 0.214 57 D C 0.756 177.087 176.300 0.052 0.000 1.093 57 D CA 0.155 54.174 54.000 0.032 0.000 0.837 57 D CB 0.299 41.109 40.800 0.017 0.000 0.948 57 D HN 0.170 nan 8.370 nan 0.000 0.507 58 N N 0.091 118.823 118.700 0.054 0.000 2.511 58 N HA 0.017 4.757 4.740 0.000 0.000 0.190 58 N C 0.915 176.457 175.510 0.053 0.000 1.037 58 N CA 0.620 53.721 53.050 0.084 0.000 0.895 58 N CB 1.055 39.634 38.487 0.153 0.000 1.149 58 N HN 0.136 nan 8.380 nan 0.000 0.437 59 V N -1.944 117.955 119.914 -0.025 0.000 3.165 59 V HA 0.665 4.785 4.120 0.000 0.000 0.309 59 V C -1.400 174.583 176.094 -0.184 0.000 1.267 59 V CA -1.151 61.065 62.300 -0.140 0.000 1.067 59 V CB 2.373 34.028 31.823 -0.280 0.000 1.082 59 V HN -0.068 nan 8.190 nan 0.000 0.451 60 L N 1.442 122.532 121.223 -0.222 0.000 2.372 60 L HA 0.772 5.112 4.340 0.000 0.000 0.273 60 L C -0.776 175.949 176.870 -0.241 0.000 0.989 60 L CA -0.237 54.484 54.840 -0.197 0.000 0.841 60 L CB 1.493 43.465 42.059 -0.145 0.000 1.225 60 L HN 0.680 nan 8.230 nan 0.000 0.414 61 V N 4.092 123.853 119.914 -0.255 0.000 2.465 61 V HA 0.485 4.605 4.120 0.000 0.000 0.279 61 V C -0.505 175.520 176.094 -0.116 0.000 1.045 61 V CA -0.416 61.757 62.300 -0.212 0.000 0.938 61 V CB 1.403 33.075 31.823 -0.251 0.000 0.986 61 V HN 0.660 nan 8.190 nan 0.000 0.467 62 D N 3.554 123.906 120.400 -0.080 0.000 2.863 62 D HA 0.447 5.087 4.640 0.000 0.000 0.245 62 D C -1.205 174.801 176.300 -0.491 0.000 1.211 62 D CA -0.373 53.457 54.000 -0.284 0.000 0.888 62 D CB 2.678 43.346 40.800 -0.220 0.000 1.483 62 D HN 0.270 nan 8.370 nan 0.000 0.533 63 L N 3.180 123.955 121.223 -0.748 0.000 2.325 63 L HA 0.523 4.863 4.340 0.000 0.000 0.278 63 L C -1.557 174.640 176.870 -1.122 0.000 1.023 63 L CA -0.515 53.773 54.840 -0.920 0.000 0.811 63 L CB 1.007 42.629 42.059 -0.728 0.000 1.249 63 L HN 0.264 nan 8.230 nan 0.000 0.431 64 Y N 3.852 123.808 120.300 -0.572 0.000 2.477 64 Y HA 0.546 5.096 4.550 -0.000 0.000 0.347 64 Y C -0.718 175.079 175.900 -0.171 0.000 0.981 64 Y CA -1.001 56.840 58.100 -0.432 0.000 1.033 64 Y CB 1.793 39.783 38.460 -0.785 0.000 1.245 64 Y HN 0.437 nan 8.280 nan 0.000 0.455 65 L N 2.827 124.149 121.223 0.165 0.000 2.255 65 L HA 0.411 4.751 4.340 0.000 0.000 0.289 65 L C 0.794 177.803 176.870 0.233 0.000 1.046 65 L CA 0.316 55.271 54.840 0.191 0.000 0.816 65 L CB 0.614 42.790 42.059 0.196 0.000 1.197 65 L HN 0.893 nan 8.230 nan 0.000 0.427 66 T N 0.823 115.528 114.554 0.252 0.000 2.990 66 T HA 0.145 4.495 4.350 0.000 0.000 0.250 66 T C 1.021 175.810 174.700 0.148 0.000 1.041 66 T CA -0.277 61.952 62.100 0.215 0.000 1.010 66 T CB -0.194 68.819 68.868 0.241 0.000 1.003 66 T HN 0.509 nan 8.240 nan 0.000 0.499 67 R N 1.483 122.072 120.500 0.148 0.000 2.494 67 R HA 0.303 4.643 4.340 0.000 0.000 0.291 67 R C 1.440 177.792 176.300 0.087 0.000 0.953 67 R CA 1.497 57.663 56.100 0.110 0.000 1.098 67 R CB -0.621 29.750 30.300 0.118 0.000 0.911 67 R HN 0.529 nan 8.270 nan 0.000 0.407 68 G N 3.259 112.097 108.800 0.064 0.000 2.179 68 G HA2 -0.264 3.696 3.960 0.000 0.000 0.260 68 G HA3 -0.264 3.696 3.960 0.000 0.000 0.260 68 G C 0.355 175.285 174.900 0.049 0.000 0.977 68 G CA 0.332 45.464 45.100 0.053 0.000 0.641 68 G HN 0.582 nan 8.290 nan 0.000 0.533 69 L N -1.023 120.233 121.223 0.054 0.000 2.993 69 L HA 0.401 4.741 4.340 0.000 0.000 0.264 69 L C 0.269 177.151 176.870 0.021 0.000 1.154 69 L CA 0.091 54.957 54.840 0.043 0.000 0.972 69 L CB 0.469 42.570 42.059 0.069 0.000 1.373 69 L HN 0.046 nan 8.230 nan 0.000 0.564 70 E N -0.689 119.522 120.200 0.018 0.000 2.317 70 E HA 0.315 4.665 4.350 0.000 0.000 0.270 70 E C 0.157 176.735 176.600 -0.037 0.000 0.885 70 E CA -0.172 56.221 56.400 -0.011 0.000 0.760 70 E CB 2.199 31.898 29.700 -0.002 0.000 1.227 70 E HN -0.151 nan 8.360 nan 0.000 0.434 71 T N 0.737 115.252 114.554 -0.065 0.000 2.770 71 T HA -0.056 4.294 4.350 0.000 0.000 0.263 71 T C 0.843 175.437 174.700 -0.177 0.000 1.039 71 T CA 1.074 63.114 62.100 -0.100 0.000 1.142 71 T CB -0.056 68.755 68.868 -0.096 0.000 0.868 71 T HN 0.367 nan 8.240 nan 0.000 0.435 72 N N 1.571 120.155 118.700 -0.193 0.000 2.380 72 N HA 0.273 5.013 4.740 0.000 0.000 0.255 72 N C -0.867 174.517 175.510 -0.210 0.000 1.158 72 N CA -0.359 52.494 53.050 -0.328 0.000 0.878 72 N CB 0.495 38.808 38.487 -0.291 0.000 1.138 72 N HN 0.304 nan 8.380 nan 0.000 0.509 73 S N -1.582 114.046 115.700 -0.121 0.000 2.560 73 S HA 0.227 4.697 4.470 0.000 0.000 0.283 73 S C -0.682 173.929 174.600 0.018 0.000 1.141 73 S CA -0.896 57.276 58.200 -0.046 0.000 0.902 73 S CB 1.577 64.784 63.200 0.011 0.000 1.104 73 S HN -0.119 nan 8.310 nan 0.000 0.454 74 D N 1.020 121.444 120.400 0.039 0.000 2.305 74 D HA 0.295 4.935 4.640 0.000 0.000 0.206 74 D C 0.378 176.870 176.300 0.320 0.000 0.974 74 D CA 1.207 55.307 54.000 0.166 0.000 0.871 74 D CB -0.011 40.912 40.800 0.206 0.000 0.947 74 D HN 0.643 nan 8.370 nan 0.000 0.516 75 F N -0.465 119.575 119.950 0.151 0.000 2.770 75 F HA 0.518 5.045 4.527 0.000 0.000 0.313 75 F C -1.968 174.013 175.800 0.301 0.000 1.154 75 F CA -1.964 56.116 58.000 0.134 0.000 0.923 75 F CB 0.692 39.660 39.000 -0.053 0.000 1.301 75 F HN -0.206 nan 8.300 nan 0.000 0.449 76 F N 0.217 120.320 119.950 0.255 0.000 2.619 76 F HA 0.840 5.367 4.527 0.000 0.000 0.308 76 F C -2.196 173.752 175.800 0.247 0.000 1.097 76 F CA -1.732 56.411 58.000 0.239 0.000 0.953 76 F CB 1.349 40.469 39.000 0.199 0.000 1.287 76 F HN 0.492 nan 8.300 nan 0.000 0.446 77 F N 2.229 122.452 119.950 0.456 0.000 2.377 77 F HA 0.609 5.136 4.527 0.000 0.000 0.328 77 F C 0.337 176.333 175.800 0.327 0.000 1.094 77 F CA -0.504 57.638 58.000 0.236 0.000 1.093 77 F CB 1.554 40.661 39.000 0.178 0.000 1.214 77 F HN 0.621 nan 8.300 nan 0.000 0.518 78 R N 3.834 124.526 120.500 0.320 0.000 2.371 78 R HA 0.468 4.808 4.340 0.000 0.000 0.312 78 R C -1.827 174.385 176.300 -0.147 0.000 0.980 78 R CA -0.511 55.520 56.100 -0.115 0.000 0.867 78 R CB 0.445 30.689 30.300 -0.093 0.000 1.163 78 R HN 0.481 nan 8.270 nan 0.000 0.492 79 I N 3.704 124.146 120.570 -0.213 0.000 2.339 79 I HA 0.295 4.465 4.170 0.000 0.000 0.290 79 I C -0.420 175.572 176.117 -0.209 0.000 0.994 79 I CA -0.976 60.212 61.300 -0.186 0.000 1.191 79 I CB 1.312 39.247 38.000 -0.108 0.000 1.343 79 I HN 0.607 nan 8.210 nan 0.000 0.458 80 N N 4.328 122.917 118.700 -0.185 0.000 2.430 80 N HA 0.799 5.539 4.740 0.000 0.000 0.292 80 N C -0.619 174.804 175.510 -0.146 0.000 1.051 80 N CA -0.342 52.629 53.050 -0.131 0.000 0.917 80 N CB 2.216 40.626 38.487 -0.130 0.000 1.164 80 N HN 0.806 nan 8.380 nan 0.000 0.484 81 A N 0.929 123.689 122.820 -0.100 0.000 2.612 81 A HA 0.391 4.711 4.320 0.000 0.000 0.293 81 A C -1.173 176.398 177.584 -0.022 0.000 1.075 81 A CA -0.586 51.404 52.037 -0.078 0.000 0.680 81 A CB 0.399 19.413 19.000 0.024 0.000 1.279 81 A HN 0.715 nan 8.150 nan 0.000 0.411 82 Y N -0.061 120.339 120.300 0.167 0.000 2.517 82 Y HA 0.197 4.747 4.550 -0.000 0.000 0.281 82 Y C 0.527 176.597 175.900 0.283 0.000 1.125 82 Y CA 0.811 59.034 58.100 0.205 0.000 1.283 82 Y CB 0.632 39.156 38.460 0.107 0.000 1.042 82 Y HN 0.620 nan 8.280 nan 0.000 0.547 83 D N -0.416 120.163 120.400 0.297 0.000 2.471 83 D HA 0.164 4.804 4.640 0.000 0.000 0.245 83 D C 0.622 176.876 176.300 -0.076 0.000 1.116 83 D CA -0.299 53.771 54.000 0.117 0.000 0.853 83 D CB 1.404 42.261 40.800 0.096 0.000 1.123 83 D HN -0.053 nan 8.370 nan 0.000 0.540 84 L N 4.533 125.486 121.223 -0.450 0.000 2.042 84 L HA -0.067 4.273 4.340 0.000 0.000 0.210 84 L C 2.090 178.829 176.870 -0.218 0.000 1.076 84 L CA 2.397 56.911 54.840 -0.544 0.000 0.749 84 L CB -0.753 40.740 42.059 -0.943 0.000 0.893 84 L HN 0.568 nan 8.230 nan 0.000 0.432 85 A N -0.793 121.931 122.820 -0.160 0.000 1.940 85 A HA -0.339 3.981 4.320 0.000 0.000 0.221 85 A C 2.369 179.946 177.584 -0.012 0.000 1.190 85 A CA 2.468 54.465 52.037 -0.066 0.000 0.647 85 A CB -0.601 18.376 19.000 -0.039 0.000 0.821 85 A HN 0.556 nan 8.150 nan 0.000 0.457 86 K N -0.833 119.573 120.400 0.009 0.000 2.103 86 K HA 0.110 4.430 4.320 0.000 0.000 0.204 86 K C 2.346 178.999 176.600 0.088 0.000 1.052 86 K CA 0.845 57.173 56.287 0.070 0.000 0.945 86 K CB -0.269 32.284 32.500 0.088 0.000 0.722 86 K HN 0.454 nan 8.250 nan 0.000 0.443 87 A N 1.496 124.340 122.820 0.040 0.000 1.877 87 A HA -0.268 4.052 4.320 0.000 0.000 0.216 87 A C 2.165 179.801 177.584 0.087 0.000 1.186 87 A CA 1.529 53.602 52.037 0.059 0.000 0.620 87 A CB -0.580 18.427 19.000 0.012 0.000 0.822 87 A HN 0.346 nan 8.150 nan 0.000 0.443 88 Q N -0.654 119.162 119.800 0.028 0.000 1.985 88 Q HA -0.213 4.127 4.340 0.000 0.000 0.207 88 Q C 2.090 178.102 176.000 0.021 0.000 0.996 88 Q CA 2.761 58.573 55.803 0.015 0.000 0.851 88 Q CB -0.500 28.230 28.738 -0.012 0.000 0.921 88 Q HN 0.614 nan 8.270 nan 0.000 0.418 89 T N 0.988 115.565 114.554 0.039 0.000 2.760 89 T HA -0.217 4.133 4.350 0.000 0.000 0.269 89 T C 1.304 176.015 174.700 0.018 0.000 1.047 89 T CA 1.543 63.672 62.100 0.048 0.000 1.139 89 T CB -0.525 68.403 68.868 0.101 0.000 0.855 89 T HN 0.395 nan 8.240 nan 0.000 0.471 90 F N 1.799 121.685 119.950 -0.107 0.000 2.060 90 F HA -0.034 4.493 4.527 -0.000 0.000 0.295 90 F C 2.172 177.846 175.800 -0.211 0.000 1.120 90 F CA 1.111 58.937 58.000 -0.290 0.000 1.205 90 F CB -0.442 38.364 39.000 -0.324 0.000 0.986 90 F HN -0.076 nan 8.300 nan 0.000 0.470 91 M N 0.549 119.923 119.600 -0.378 0.000 2.082 91 M HA -0.239 4.241 4.480 0.000 0.000 0.258 91 M C 2.374 178.551 176.300 -0.204 0.000 1.069 91 M CA 1.659 56.755 55.300 -0.339 0.000 1.102 91 M CB -1.585 31.003 32.600 -0.020 0.000 1.336 91 M HN 0.207 nan 8.290 nan 0.000 0.404 92 R N 0.059 120.483 120.500 -0.127 0.000 2.117 92 R HA -0.180 4.160 4.340 0.000 0.000 0.243 92 R C 1.990 178.214 176.300 -0.128 0.000 1.143 92 R CA 1.715 57.768 56.100 -0.079 0.000 0.968 92 R CB -0.018 30.254 30.300 -0.047 0.000 0.863 92 R HN 0.523 nan 8.270 nan 0.000 0.444 93 E N -1.255 118.816 120.200 -0.214 0.000 2.250 93 E HA -0.116 4.234 4.350 0.000 0.000 0.192 93 E C 1.518 177.954 176.600 -0.273 0.000 0.986 93 E CA 0.405 56.682 56.400 -0.205 0.000 0.849 93 E CB -0.026 29.577 29.700 -0.161 0.000 0.797 93 E HN 0.283 nan 8.360 nan 0.000 0.482 94 F N 2.238 121.844 119.950 -0.573 0.000 2.134 94 F HA -0.135 4.392 4.527 -0.000 0.000 0.299 94 F C 1.919 177.544 175.800 -0.292 0.000 1.097 94 F CA 1.409 59.100 58.000 -0.515 0.000 1.264 94 F CB 0.073 38.599 39.000 -0.790 0.000 1.001 94 F HN -0.237 nan 8.300 nan 0.000 0.479 95 R N -0.387 119.862 120.500 -0.419 0.000 2.357 95 R HA -0.033 4.307 4.340 0.000 0.000 0.202 95 R C 1.867 177.986 176.300 -0.301 0.000 1.047 95 R CA 0.863 56.737 56.100 -0.376 0.000 1.034 95 R CB -0.342 29.934 30.300 -0.040 0.000 0.875 95 R HN 0.210 nan 8.270 nan 0.000 0.473 96 S N -0.659 114.874 115.700 -0.279 0.000 2.535 96 S HA 0.018 4.488 4.470 0.000 0.000 0.214 96 S C 0.739 175.216 174.600 -0.206 0.000 0.980 96 S CA -0.019 58.069 58.200 -0.187 0.000 0.907 96 S CB 0.510 63.638 63.200 -0.121 0.000 0.790 96 S HN 0.233 nan 8.310 nan 0.000 0.510 97 T N 1.441 115.797 114.554 -0.331 0.000 2.734 97 T HA 0.041 4.391 4.350 0.000 0.000 0.314 97 T C 1.552 176.115 174.700 -0.228 0.000 1.057 97 T CA 0.455 62.386 62.100 -0.281 0.000 1.047 97 T CB 0.657 69.306 68.868 -0.365 0.000 0.991 97 T HN 0.190 nan 8.240 nan 0.000 0.540 98 T N 2.323 116.815 114.554 -0.103 0.000 2.746 98 T HA -0.114 4.236 4.350 0.000 0.000 0.267 98 T C 2.123 176.841 174.700 0.030 0.000 1.039 98 T CA 1.598 63.697 62.100 -0.002 0.000 1.142 98 T CB -0.330 68.579 68.868 0.070 0.000 0.866 98 T HN 0.523 nan 8.240 nan 0.000 0.444 99 V N 1.706 121.584 119.914 -0.061 0.000 2.255 99 V HA -0.158 3.962 4.120 0.000 0.000 0.247 99 V C 2.903 178.791 176.094 -0.344 0.000 1.051 99 V CA 2.007 64.170 62.300 -0.228 0.000 1.018 99 V CB -1.684 29.993 31.823 -0.242 0.000 0.641 99 V HN 0.570 nan 8.190 nan 0.000 0.445 100 G N 0.099 108.471 108.800 -0.713 0.000 2.513 100 G HA2 -0.305 3.655 3.960 0.000 0.000 0.219 100 G HA3 -0.305 3.655 3.960 0.000 0.000 0.219 100 G C 1.521 176.273 174.900 -0.246 0.000 1.160 100 G CA 1.023 45.691 45.100 -0.720 0.000 0.767 100 G HN 0.533 nan 8.290 nan 0.000 0.571 101 K N 0.182 120.484 120.400 -0.163 0.000 2.574 101 K HA 0.011 4.331 4.320 0.000 0.000 0.193 101 K C 0.684 177.314 176.600 0.050 0.000 1.035 101 K CA 0.667 56.931 56.287 -0.038 0.000 0.982 101 K CB 0.014 32.502 32.500 -0.021 0.000 0.795 101 K HN 0.296 nan 8.250 nan 0.000 0.491 102 N N -0.704 118.039 118.700 0.073 0.000 2.184 102 N HA 0.133 4.873 4.740 0.000 0.000 0.234 102 N C -1.263 174.331 175.510 0.139 0.000 1.282 102 N CA -0.158 53.001 53.050 0.181 0.000 0.877 102 N CB 1.750 40.504 38.487 0.445 0.000 1.184 102 N HN 0.034 nan 8.380 nan 0.000 0.510 103 A N -0.081 122.811 122.820 0.121 0.000 2.414 103 A HA 0.586 4.906 4.320 0.000 0.000 0.306 103 A C -1.374 176.383 177.584 0.288 0.000 1.054 103 A CA -0.691 51.472 52.037 0.210 0.000 0.724 103 A CB 1.442 20.606 19.000 0.273 0.000 1.267 103 A HN -0.045 nan 8.150 nan 0.000 0.418 104 D N 0.711 121.281 120.400 0.282 0.000 2.294 104 D HA 0.429 5.069 4.640 0.000 0.000 0.250 104 D C -0.241 176.148 176.300 0.149 0.000 1.058 104 D CA -0.065 54.043 54.000 0.180 0.000 0.950 104 D CB 1.903 42.734 40.800 0.051 0.000 1.158 104 D HN 0.197 nan 8.370 nan 0.000 0.453 105 V N 2.312 122.169 119.914 -0.096 0.000 2.408 105 V HA 0.099 4.219 4.120 0.000 0.000 0.267 105 V C 0.507 176.394 176.094 -0.345 0.000 1.047 105 V CA -0.074 62.030 62.300 -0.328 0.000 0.937 105 V CB 0.313 31.934 31.823 -0.337 0.000 0.999 105 V HN 0.489 nan 8.190 nan 0.000 0.472 106 F N 1.502 121.328 119.950 -0.206 0.000 2.678 106 F HA 0.397 4.924 4.527 0.000 0.000 0.305 106 F C 1.081 176.800 175.800 -0.135 0.000 1.090 106 F CA 0.178 58.099 58.000 -0.131 0.000 1.272 106 F CB 0.811 39.755 39.000 -0.094 0.000 1.060 106 F HN 0.413 nan 8.300 nan 0.000 0.576 107 E N -0.268 119.900 120.200 -0.052 0.000 2.381 107 E HA 0.290 4.640 4.350 0.000 0.000 0.286 107 E C -1.271 175.268 176.600 -0.102 0.000 0.960 107 E CA -0.181 56.178 56.400 -0.068 0.000 0.793 107 E CB 2.240 31.905 29.700 -0.058 0.000 1.225 107 E HN -0.209 nan 8.360 nan 0.000 0.420 108 T N 2.832 117.345 114.554 -0.068 0.000 2.949 108 T HA 0.487 4.837 4.350 0.000 0.000 0.300 108 T C -0.173 174.529 174.700 0.005 0.000 0.988 108 T CA -0.506 61.575 62.100 -0.033 0.000 0.993 108 T CB 0.566 69.404 68.868 -0.049 0.000 0.984 108 T HN 0.182 nan 8.240 nan 0.000 0.442 109 L N 3.329 124.587 121.223 0.058 0.000 2.305 109 L HA 0.678 5.018 4.340 0.000 0.000 0.284 109 L C -0.459 176.487 176.870 0.127 0.000 1.013 109 L CA -1.090 53.787 54.840 0.061 0.000 0.819 109 L CB 1.613 43.665 42.059 -0.012 0.000 1.227 109 L HN 0.347 nan 8.230 nan 0.000 0.417 110 V N 2.315 122.284 119.914 0.092 0.000 2.483 110 V HA 0.888 5.008 4.120 0.000 0.000 0.295 110 V C 0.388 176.576 176.094 0.157 0.000 1.035 110 V CA -0.315 62.059 62.300 0.123 0.000 0.896 110 V CB 1.684 33.567 31.823 0.099 0.000 0.986 110 V HN 0.914 nan 8.190 nan 0.000 0.447 111 G N 2.397 111.329 108.800 0.220 0.000 2.646 111 G HA2 0.604 4.564 3.960 0.000 0.000 0.291 111 G HA3 0.604 4.564 3.960 0.000 0.000 0.291 111 G C -2.106 173.020 174.900 0.377 0.000 1.445 111 G CA -0.477 44.791 45.100 0.281 0.000 0.814 111 G HN 0.605 nan 8.290 nan 0.000 0.495 112 V N -0.355 119.736 119.914 0.296 0.000 2.914 112 V HA 0.783 4.903 4.120 0.000 0.000 0.314 112 V C 0.133 176.308 176.094 0.135 0.000 1.084 112 V CA -0.452 61.883 62.300 0.059 0.000 0.963 112 V CB 2.394 34.019 31.823 -0.331 0.000 1.025 112 V HN 0.878 nan 8.190 nan 0.000 0.432 113 T N 5.731 120.259 114.554 -0.043 0.000 2.889 113 T HA 0.507 4.857 4.350 0.000 0.000 0.291 113 T C -0.515 174.174 174.700 -0.018 0.000 0.995 113 T CA -0.238 61.821 62.100 -0.067 0.000 1.092 113 T CB 0.573 69.308 68.868 -0.221 0.000 0.954 113 T HN 0.666 nan 8.240 nan 0.000 0.506 114 K N 2.316 122.743 120.400 0.045 0.000 2.480 114 K HA 0.530 4.850 4.320 0.000 0.000 0.258 114 K C -2.482 174.097 176.600 -0.035 0.000 0.990 114 K CA -1.934 54.310 56.287 -0.071 0.000 0.857 114 K CB 1.375 33.693 32.500 -0.303 0.000 1.384 114 K HN 0.347 nan 8.250 nan 0.000 0.446 115 P HA 0.105 nan 4.420 nan 0.000 0.273 115 P C -0.510 176.776 177.300 -0.023 0.000 1.250 115 P CA -0.349 62.734 63.100 -0.029 0.000 0.793 115 P CB 0.437 32.115 31.700 -0.037 0.000 1.011 116 L N 2.150 123.376 121.223 0.005 0.000 2.499 116 L HA 0.014 4.354 4.340 0.000 0.000 0.273 116 L C 1.742 178.591 176.870 -0.035 0.000 1.195 116 L CA 0.124 54.978 54.840 0.024 0.000 0.882 116 L CB -0.248 41.839 42.059 0.046 0.000 1.133 116 L HN 0.319 nan 8.230 nan 0.000 0.483 117 N N 1.515 120.163 118.700 -0.086 0.000 2.402 117 N HA -0.045 4.695 4.740 0.000 0.000 0.174 117 N C 0.848 176.117 175.510 -0.401 0.000 1.027 117 N CA 1.108 53.974 53.050 -0.307 0.000 0.891 117 N CB 0.281 38.482 38.487 -0.478 0.000 1.016 117 N HN 0.550 nan 8.380 nan 0.000 0.439 118 Y N -0.187 120.153 120.300 0.065 0.000 2.769 118 Y HA 0.351 4.901 4.550 -0.000 0.000 0.266 118 Y C 0.771 176.699 175.900 0.046 0.000 1.091 118 Y CA -0.235 57.897 58.100 0.053 0.000 1.272 118 Y CB 0.457 38.953 38.460 0.060 0.000 1.469 118 Y HN -0.157 nan 8.280 nan 0.000 0.475 119 I N 2.151 122.853 120.570 0.220 0.000 2.664 119 I HA 0.169 4.339 4.170 0.000 0.000 0.291 119 I C 0.484 176.660 176.117 0.098 0.000 1.120 119 I CA -0.234 61.154 61.300 0.146 0.000 1.503 119 I CB -1.786 36.299 38.000 0.142 0.000 1.506 119 I HN 0.081 nan 8.210 nan 0.000 0.621 120 S N 0.839 116.586 115.700 0.079 0.000 2.722 120 S HA 0.397 4.867 4.470 0.000 0.000 0.292 120 S C 1.143 175.771 174.600 0.046 0.000 1.135 120 S CA -0.661 57.570 58.200 0.052 0.000 1.003 120 S CB 2.403 65.622 63.200 0.032 0.000 1.067 120 S HN 0.362 nan 8.310 nan 0.000 0.546 121 K N 0.131 120.552 120.400 0.035 0.000 2.063 121 K HA -0.159 4.161 4.320 0.000 0.000 0.208 121 K C 1.006 177.623 176.600 0.028 0.000 1.048 121 K CA 2.006 58.311 56.287 0.031 0.000 0.928 121 K CB -0.285 32.230 32.500 0.025 0.000 0.713 121 K HN 0.632 nan 8.250 nan 0.000 0.442 122 D N -0.027 120.388 120.400 0.025 0.000 2.162 122 D HA -0.080 4.560 4.640 0.000 0.000 0.203 122 D C 1.585 177.902 176.300 0.028 0.000 0.967 122 D CA 1.178 55.191 54.000 0.022 0.000 0.840 122 D CB 0.164 40.973 40.800 0.015 0.000 0.972 122 D HN 0.174 nan 8.370 nan 0.000 0.482 123 K N -0.487 119.936 120.400 0.038 0.000 2.262 123 K HA 0.129 4.449 4.320 0.000 0.000 0.200 123 K C 0.592 177.226 176.600 0.057 0.000 1.049 123 K CA 0.294 56.611 56.287 0.050 0.000 0.979 123 K CB 0.609 33.150 32.500 0.067 0.000 0.773 123 K HN -0.182 nan 8.250 nan 0.000 0.474 124 S N 0.425 116.159 115.700 0.057 0.000 2.606 124 S HA 0.185 4.655 4.470 0.000 0.000 0.156 124 S C -2.343 172.287 174.600 0.050 0.000 1.308 124 S CA -1.017 57.218 58.200 0.058 0.000 1.228 124 S CB 0.527 63.773 63.200 0.077 0.000 1.568 124 S HN -0.035 nan 8.310 nan 0.000 0.397 125 P HA -0.026 nan 4.420 nan 0.000 0.218 125 P C 1.563 178.884 177.300 0.035 0.000 1.148 125 P CA 1.216 64.337 63.100 0.035 0.000 0.822 125 P CB -0.132 31.585 31.700 0.028 0.000 0.784 126 G N 0.482 109.303 108.800 0.034 0.000 2.404 126 G HA2 -0.147 3.813 3.960 0.000 0.000 0.214 126 G HA3 -0.147 3.813 3.960 0.000 0.000 0.214 126 G C 1.644 176.566 174.900 0.038 0.000 1.189 126 G CA 0.274 45.393 45.100 0.032 0.000 0.789 126 G HN 0.223 nan 8.290 nan 0.000 0.533 127 L N 0.810 122.060 121.223 0.046 0.000 2.376 127 L HA 0.013 4.353 4.340 0.000 0.000 0.219 127 L C 2.530 179.437 176.870 0.062 0.000 1.133 127 L CA 0.522 55.395 54.840 0.055 0.000 0.816 127 L CB -0.197 41.901 42.059 0.065 0.000 0.933 127 L HN 0.320 nan 8.230 nan 0.000 0.449 128 N N 0.417 119.152 118.700 0.058 0.000 2.333 128 N HA -0.118 4.622 4.740 0.000 0.000 0.178 128 N C 1.916 177.457 175.510 0.051 0.000 1.018 128 N CA 0.975 54.061 53.050 0.059 0.000 0.882 128 N CB 0.259 38.780 38.487 0.055 0.000 0.984 128 N HN 0.278 nan 8.380 nan 0.000 0.434 129 A N 0.679 123.525 122.820 0.043 0.000 1.908 129 A HA -0.051 4.269 4.320 0.000 0.000 0.218 129 A C 2.205 179.814 177.584 0.040 0.000 1.181 129 A CA 1.908 53.967 52.037 0.038 0.000 0.627 129 A CB -1.235 17.783 19.000 0.031 0.000 0.818 129 A HN 0.459 nan 8.150 nan 0.000 0.445 130 G N -1.063 107.764 108.800 0.043 0.000 2.572 130 G HA2 0.093 4.053 3.960 0.000 0.000 0.216 130 G HA3 0.093 4.053 3.960 0.000 0.000 0.216 130 G C 1.371 176.304 174.900 0.056 0.000 1.133 130 G CA 0.899 46.025 45.100 0.044 0.000 0.791 130 G HN 0.489 nan 8.290 nan 0.000 0.538 131 L N 1.341 122.603 121.223 0.065 0.000 2.209 131 L HA 0.197 4.537 4.340 0.000 0.000 0.207 131 L C 2.353 179.268 176.870 0.074 0.000 1.094 131 L CA 1.986 56.874 54.840 0.079 0.000 0.790 131 L CB 0.086 42.196 42.059 0.086 0.000 0.932 131 L HN 0.182 nan 8.230 nan 0.000 0.447 132 S N -1.702 114.035 115.700 0.061 0.000 2.574 132 S HA 0.280 4.750 4.470 0.000 0.000 0.242 132 S C 0.255 174.885 174.600 0.049 0.000 0.982 132 S CA 0.059 58.292 58.200 0.055 0.000 0.977 132 S CB -0.489 62.740 63.200 0.048 0.000 0.814 132 S HN 0.430 nan 8.310 nan 0.000 0.464 133 S N -0.198 115.532 115.700 0.050 0.000 2.548 133 S HA 0.714 5.184 4.470 0.000 0.000 0.168 133 S C -0.619 174.007 174.600 0.043 0.000 1.068 133 S CA -0.218 58.008 58.200 0.044 0.000 1.129 133 S CB 0.262 63.482 63.200 0.035 0.000 1.435 133 S HN 1.439 nan 8.310 nan 0.000 0.410 134 A N 1.203 124.054 122.820 0.052 0.000 2.540 134 A HA 0.695 5.015 4.320 0.000 0.000 0.315 134 A C -0.429 177.198 177.584 0.071 0.000 1.037 134 A CA 0.021 52.087 52.037 0.049 0.000 0.940 134 A CB 0.581 19.606 19.000 0.042 0.000 1.262 134 A HN 1.434 nan 8.150 nan 0.000 0.377 135 T N 0.787 115.382 114.554 0.068 0.000 2.908 135 T HA 0.621 4.971 4.350 0.000 0.000 0.290 135 T C -0.353 174.419 174.700 0.120 0.000 1.034 135 T CA -0.474 61.689 62.100 0.104 0.000 1.010 135 T CB 0.990 69.912 68.868 0.090 0.000 1.068 135 T HN 1.188 nan 8.240 nan 0.000 0.481 136 Y N 2.749 123.082 120.300 0.056 0.000 2.717 136 Y HA 0.398 4.948 4.550 -0.000 0.000 0.330 136 Y C 0.306 176.234 175.900 0.046 0.000 1.217 136 Y CA 0.855 58.991 58.100 0.060 0.000 1.506 136 Y CB 0.189 38.691 38.460 0.069 0.000 1.268 136 Y HN 0.735 nan 8.280 nan 0.000 0.561 137 S N 3.228 118.596 115.700 -0.554 0.000 2.677 137 S HA 0.805 5.275 4.470 0.000 0.000 0.304 137 S C -0.067 174.227 174.600 -0.511 0.000 1.108 137 S CA -0.209 57.765 58.200 -0.377 0.000 0.944 137 S CB 1.441 64.525 63.200 -0.194 0.000 1.127 137 S HN 1.391 nan 8.310 nan 0.000 0.511 138 G N 2.126 110.799 108.800 -0.212 0.000 2.693 138 G HA2 -0.128 3.832 3.960 0.000 0.000 0.226 138 G HA3 -0.128 3.832 3.960 0.000 0.000 0.226 138 G C -3.168 171.731 174.900 -0.001 0.000 1.354 138 G CA -0.888 44.140 45.100 -0.120 0.000 0.873 138 G HN 0.618 nan 8.290 nan 0.000 0.562 139 P HA 0.563 nan 4.420 nan 0.000 0.278 139 P C 0.213 177.645 177.300 0.220 0.000 1.238 139 P CA 0.379 63.549 63.100 0.117 0.000 0.794 139 P CB 0.790 32.533 31.700 0.071 0.000 0.955 140 A N 4.383 127.293 122.820 0.150 0.000 2.567 140 A HA 0.240 4.560 4.320 0.000 0.000 0.240 140 A C -1.706 175.908 177.584 0.050 0.000 1.053 140 A CA -0.749 51.349 52.037 0.101 0.000 0.755 140 A CB -1.421 17.599 19.000 0.034 0.000 0.978 140 A HN 0.455 nan 8.150 nan 0.000 0.507 141 P HA 0.066 nan 4.420 nan 0.000 0.263 141 P C 0.169 177.400 177.300 -0.114 0.000 1.195 141 P CA 0.250 63.339 63.100 -0.018 0.000 0.762 141 P CB 0.571 32.218 31.700 -0.089 0.000 0.799 142 R N 1.757 122.131 120.500 -0.211 0.000 2.223 142 R HA 0.093 4.433 4.340 0.000 0.000 0.198 142 R C 0.177 176.137 176.300 -0.567 0.000 0.984 142 R CA 0.693 56.503 56.100 -0.483 0.000 1.018 142 R CB 0.064 29.936 30.300 -0.713 0.000 0.945 142 R HN 0.517 nan 8.270 nan 0.000 0.479 143 Y N -0.979 119.266 120.300 -0.091 0.000 2.468 143 Y HA 0.476 5.026 4.550 -0.000 0.000 0.342 143 Y C -0.254 175.544 175.900 -0.170 0.000 1.021 143 Y CA -1.150 56.880 58.100 -0.116 0.000 1.079 143 Y CB 1.776 40.157 38.460 -0.131 0.000 1.226 143 Y HN -0.359 nan 8.280 nan 0.000 0.460 144 V N 5.005 124.908 119.914 -0.018 0.000 2.604 144 V HA 0.615 4.735 4.120 0.000 0.000 0.305 144 V C -1.195 174.760 176.094 -0.232 0.000 1.043 144 V CA -0.816 61.359 62.300 -0.208 0.000 0.888 144 V CB 1.382 33.018 31.823 -0.312 0.000 0.995 144 V HN 0.607 nan 8.190 nan 0.000 0.429 145 I N 6.980 127.339 120.570 -0.352 0.000 2.447 145 I HA 0.472 4.642 4.170 0.000 0.000 0.287 145 I C -0.540 175.449 176.117 -0.213 0.000 1.023 145 I CA -0.723 60.417 61.300 -0.268 0.000 1.083 145 I CB 1.481 39.263 38.000 -0.363 0.000 1.245 145 I HN 0.210 nan 8.210 nan 0.000 0.434 146 V N 7.352 127.111 119.914 -0.258 0.000 2.357 146 V HA 0.509 4.629 4.120 0.000 0.000 0.284 146 V C 0.074 176.009 176.094 -0.264 0.000 1.018 146 V CA -0.359 61.745 62.300 -0.327 0.000 0.841 146 V CB 2.141 33.629 31.823 -0.558 0.000 0.991 146 V HN 0.509 nan 8.190 nan 0.000 0.437 147 I N 7.660 128.119 120.570 -0.185 0.000 2.447 147 I HA 0.426 4.596 4.170 0.000 0.000 0.287 147 I C -2.618 173.415 176.117 -0.140 0.000 1.023 147 I CA -2.026 59.183 61.300 -0.151 0.000 1.083 147 I CB 3.008 40.938 38.000 -0.116 0.000 1.245 147 I HN 0.428 nan 8.210 nan 0.000 0.434 148 P HA 0.294 nan 4.420 nan 0.000 0.290 148 P C -0.921 176.395 177.300 0.026 0.000 1.276 148 P CA -0.419 62.646 63.100 -0.059 0.000 0.808 148 P CB 1.503 33.159 31.700 -0.072 0.000 0.966 149 V N 3.550 123.541 119.914 0.130 0.000 2.540 149 V HA 0.535 4.655 4.120 0.000 0.000 0.302 149 V C 0.069 176.330 176.094 0.279 0.000 1.035 149 V CA -0.573 61.863 62.300 0.227 0.000 0.873 149 V CB 1.654 33.654 31.823 0.295 0.000 0.992 149 V HN 0.463 nan 8.190 nan 0.000 0.428 150 K N 3.759 124.304 120.400 0.242 0.000 2.426 150 K HA 0.609 4.929 4.320 0.000 0.000 0.254 150 K C -0.925 175.849 176.600 0.290 0.000 0.936 150 K CA -0.622 55.803 56.287 0.229 0.000 0.801 150 K CB 1.703 34.295 32.500 0.154 0.000 1.139 150 K HN 0.680 nan 8.250 nan 0.000 0.424 151 K N 2.415 122.997 120.400 0.303 0.000 2.156 151 K HA 0.252 4.572 4.320 0.000 0.000 0.254 151 K C -0.326 176.442 176.600 0.279 0.000 0.950 151 K CA -1.191 55.189 56.287 0.154 0.000 0.849 151 K CB 1.113 33.433 32.500 -0.301 0.000 1.100 151 K HN 0.758 nan 8.250 nan 0.000 0.434 152 N N 0.546 119.396 118.700 0.250 0.000 2.354 152 N HA 0.025 4.765 4.740 0.000 0.000 0.246 152 N C 0.757 176.496 175.510 0.382 0.000 1.285 152 N CA 0.052 53.278 53.050 0.294 0.000 0.925 152 N CB 0.335 38.963 38.487 0.235 0.000 1.174 152 N HN 0.573 nan 8.380 nan 0.000 0.478 153 A N -0.197 122.824 122.820 0.335 0.000 2.032 153 A HA -0.210 4.110 4.320 0.000 0.000 0.221 153 A C 1.864 179.613 177.584 0.275 0.000 1.165 153 A CA 1.310 53.544 52.037 0.328 0.000 0.645 153 A CB -0.675 18.452 19.000 0.211 0.000 0.807 153 A HN 0.761 nan 8.150 nan 0.000 0.453 154 E N -1.021 119.331 120.200 0.255 0.000 2.072 154 E HA -0.179 4.171 4.350 0.000 0.000 0.191 154 E C 1.824 178.492 176.600 0.113 0.000 0.985 154 E CA 0.877 57.411 56.400 0.224 0.000 0.801 154 E CB -0.375 29.515 29.700 0.317 0.000 0.750 154 E HN 0.925 nan 8.360 nan 0.000 0.452 155 W N 0.630 121.838 121.300 -0.153 0.000 2.332 155 W HA -0.230 4.430 4.660 0.001 0.000 0.321 155 W C 1.430 177.711 176.519 -0.396 0.000 1.219 155 W CA 1.180 58.150 57.345 -0.624 0.000 1.277 155 W CB -0.879 28.106 29.460 -0.791 0.000 1.161 155 W HN 0.095 nan 8.180 nan 0.000 0.476 156 W N 0.896 122.249 121.300 0.087 0.000 2.480 156 W HA -0.174 4.486 4.660 -0.000 0.000 0.257 156 W C 1.654 178.121 176.519 -0.087 0.000 1.235 156 W CA 0.881 58.230 57.345 0.007 0.000 1.218 156 W CB -0.711 28.835 29.460 0.145 0.000 1.131 156 W HN -0.033 nan 8.180 nan 0.000 0.606 157 N N -0.697 118.044 118.700 0.068 0.000 2.254 157 N HA 0.092 4.832 4.740 0.000 0.000 0.190 157 N C 0.516 175.974 175.510 -0.086 0.000 1.107 157 N CA 0.251 53.313 53.050 0.020 0.000 0.869 157 N CB -0.047 38.474 38.487 0.055 0.000 0.983 157 N HN -0.053 nan 8.380 nan 0.000 0.487 158 M N 0.394 119.852 119.600 -0.236 0.000 2.232 158 M HA 0.128 4.608 4.480 0.000 0.000 0.321 158 M C 0.821 176.977 176.300 -0.240 0.000 1.101 158 M CA -0.252 54.881 55.300 -0.279 0.000 1.181 158 M CB 0.528 32.843 32.600 -0.475 0.000 1.432 158 M HN 0.050 nan 8.290 nan 0.000 0.457 159 S N 0.734 116.329 115.700 -0.175 0.000 2.600 159 S HA 0.207 4.677 4.470 0.000 0.000 0.265 159 S C -2.073 172.448 174.600 -0.131 0.000 1.325 159 S CA -1.177 56.955 58.200 -0.113 0.000 1.002 159 S CB 0.249 63.404 63.200 -0.075 0.000 0.921 159 S HN 0.442 nan 8.310 nan 0.000 0.554 160 P HA -0.113 nan 4.420 nan 0.000 0.217 160 P C 1.047 178.348 177.300 0.001 0.000 1.148 160 P CA 1.283 64.391 63.100 0.014 0.000 0.828 160 P CB -0.005 31.714 31.700 0.032 0.000 0.783 161 E N -0.152 120.027 120.200 -0.035 0.000 2.051 161 E HA -0.186 4.164 4.350 0.000 0.000 0.192 161 E C 1.956 178.504 176.600 -0.086 0.000 0.991 161 E CA 1.312 57.689 56.400 -0.038 0.000 0.799 161 E CB -0.742 28.937 29.700 -0.036 0.000 0.748 161 E HN 0.432 nan 8.360 nan 0.000 0.449 162 E N 0.075 120.188 120.200 -0.146 0.000 2.106 162 E HA -0.101 4.249 4.350 0.000 0.000 0.192 162 E C 2.151 178.561 176.600 -0.316 0.000 0.984 162 E CA 0.705 56.985 56.400 -0.200 0.000 0.806 162 E CB -0.052 29.512 29.700 -0.225 0.000 0.750 162 E HN 0.148 nan 8.360 nan 0.000 0.458 163 R N 0.342 120.575 120.500 -0.445 0.000 2.093 163 R HA -0.043 4.297 4.340 0.000 0.000 0.224 163 R C 2.498 178.453 176.300 -0.575 0.000 1.101 163 R CA 0.534 56.198 56.100 -0.726 0.000 0.979 163 R CB -0.318 29.488 30.300 -0.824 0.000 0.877 163 R HN 0.106 nan 8.270 nan 0.000 0.441 164 L N 1.998 123.053 121.223 -0.281 0.000 2.046 164 L HA -0.175 4.165 4.340 0.000 0.000 0.208 164 L C 2.307 179.097 176.870 -0.133 0.000 1.077 164 L CA 1.875 56.623 54.840 -0.152 0.000 0.747 164 L CB -0.443 41.686 42.059 0.116 0.000 0.896 164 L HN -0.006 nan 8.230 nan 0.000 0.432 165 K N -0.798 119.540 120.400 -0.104 0.000 2.074 165 K HA -0.238 4.082 4.320 0.000 0.000 0.209 165 K C 1.887 178.462 176.600 -0.043 0.000 1.048 165 K CA 1.868 58.120 56.287 -0.058 0.000 0.926 165 K CB -0.105 32.364 32.500 -0.053 0.000 0.713 165 K HN 0.369 nan 8.250 nan 0.000 0.444 166 E N 0.028 120.192 120.200 -0.061 0.000 2.158 166 E HA -0.089 4.261 4.350 0.000 0.000 0.191 166 E C 1.932 178.556 176.600 0.041 0.000 0.982 166 E CA 0.783 57.204 56.400 0.034 0.000 0.823 166 E CB -0.032 29.759 29.700 0.152 0.000 0.766 166 E HN 0.371 nan 8.360 nan 0.000 0.468 167 M N 0.275 119.835 119.600 -0.066 0.000 2.349 167 M HA -0.012 4.468 4.480 0.000 0.000 0.266 167 M C 1.719 178.036 176.300 0.030 0.000 1.076 167 M CA 0.944 56.191 55.300 -0.087 0.000 1.126 167 M CB -0.583 31.785 32.600 -0.387 0.000 1.392 167 M HN 0.098 nan 8.290 nan 0.000 0.440 168 E N -0.300 119.909 120.200 0.016 0.000 2.150 168 E HA -0.107 4.243 4.350 0.000 0.000 0.193 168 E C 2.092 178.730 176.600 0.064 0.000 0.985 168 E CA 0.898 57.329 56.400 0.050 0.000 0.814 168 E CB 0.093 29.813 29.700 0.033 0.000 0.752 168 E HN 0.219 nan 8.360 nan 0.000 0.466 169 V N 0.597 120.545 119.914 0.058 0.000 2.515 169 V HA -0.240 3.880 4.120 0.000 0.000 0.250 169 V C 2.157 178.299 176.094 0.081 0.000 1.058 169 V CA 2.062 64.396 62.300 0.057 0.000 1.064 169 V CB -0.504 31.346 31.823 0.046 0.000 0.675 169 V HN 0.345 nan 8.190 nan 0.000 0.461 170 H N 0.407 119.481 119.070 0.008 0.000 2.321 170 H HA -0.160 4.396 4.556 0.000 0.000 0.300 170 H C 2.370 177.717 175.328 0.032 0.000 1.087 170 H CA 2.272 58.328 56.048 0.014 0.000 1.319 170 H CB -0.099 29.663 29.762 -0.001 0.000 1.379 170 H HN 0.336 nan 8.280 nan 0.000 0.501 171 T N -0.450 114.239 114.554 0.226 0.000 2.788 171 T HA -0.164 4.186 4.350 0.000 0.000 0.268 171 T C 1.908 176.649 174.700 0.068 0.000 1.044 171 T CA 1.732 63.930 62.100 0.164 0.000 1.139 171 T CB -0.491 68.474 68.868 0.162 0.000 0.867 171 T HN 0.484 nan 8.240 nan 0.000 0.454 172 T N 2.302 116.886 114.554 0.051 0.000 2.684 172 T HA -0.086 4.264 4.350 0.000 0.000 0.267 172 T C -0.358 174.356 174.700 0.023 0.000 1.036 172 T CA 1.357 63.477 62.100 0.033 0.000 1.148 172 T CB -1.132 67.752 68.868 0.027 0.000 0.863 172 T HN 0.448 nan 8.240 nan 0.000 0.436 173 P HA 0.107 nan 4.420 nan 0.000 0.240 173 P C 1.324 178.681 177.300 0.094 0.000 1.190 173 P CA 0.867 63.986 63.100 0.032 0.000 0.781 173 P CB -0.245 31.465 31.700 0.016 0.000 0.931 174 T N -3.597 110.995 114.554 0.063 0.000 3.037 174 T HA 0.136 4.486 4.350 0.000 0.000 0.252 174 T C 1.827 176.625 174.700 0.163 0.000 1.073 174 T CA 0.031 62.209 62.100 0.131 0.000 1.091 174 T CB -1.021 67.822 68.868 -0.042 0.000 0.935 174 T HN -0.038 nan 8.240 nan 0.000 0.488 175 L N 0.926 122.204 121.223 0.092 0.000 2.187 175 L HA 0.005 4.345 4.340 0.000 0.000 0.213 175 L C 3.102 179.995 176.870 0.039 0.000 1.100 175 L CA 1.217 56.102 54.840 0.075 0.000 0.765 175 L CB -0.552 41.538 42.059 0.052 0.000 0.904 175 L HN 0.434 nan 8.230 nan 0.000 0.437 176 A N -1.333 121.469 122.820 -0.031 0.000 2.066 176 A HA -0.144 4.176 4.320 0.000 0.000 0.218 176 A C 1.657 179.069 177.584 -0.286 0.000 1.157 176 A CA 0.814 52.738 52.037 -0.188 0.000 0.670 176 A CB -0.486 18.330 19.000 -0.307 0.000 0.804 176 A HN 0.413 nan 8.150 nan 0.000 0.453 177 Y N -0.435 119.866 120.300 0.002 0.000 2.490 177 Y HA 0.214 4.764 4.550 -0.000 0.000 0.281 177 Y C 1.596 177.542 175.900 0.077 0.000 1.174 177 Y CA 0.084 58.196 58.100 0.019 0.000 1.295 177 Y CB -0.184 38.265 38.460 -0.018 0.000 1.062 177 Y HN 0.182 nan 8.280 nan 0.000 0.522 178 L N -0.120 121.208 121.223 0.175 0.000 2.551 178 L HA -0.085 4.255 4.340 0.000 0.000 0.228 178 L C 1.915 178.886 176.870 0.167 0.000 1.153 178 L CA 0.546 55.500 54.840 0.190 0.000 0.851 178 L CB -0.205 41.943 42.059 0.148 0.000 0.959 178 L HN 0.267 nan 8.230 nan 0.000 0.451 179 V N -4.894 115.062 119.914 0.069 0.000 3.506 179 V HA 0.147 4.267 4.120 0.000 0.000 0.263 179 V C 1.495 177.484 176.094 -0.176 0.000 1.203 179 V CA 0.765 63.031 62.300 -0.056 0.000 1.133 179 V CB -0.051 31.717 31.823 -0.091 0.000 0.802 179 V HN 0.333 nan 8.190 nan 0.000 0.459 180 N N 0.074 118.806 118.700 0.052 0.000 2.445 180 N HA 0.278 5.018 4.740 0.000 0.000 0.204 180 N C 0.007 175.782 175.510 0.441 0.000 1.098 180 N CA 0.746 53.875 53.050 0.131 0.000 0.859 180 N CB 1.708 40.332 38.487 0.228 0.000 1.249 180 N HN 0.419 nan 8.380 nan 0.000 0.462 181 V N 1.580 121.776 119.914 0.470 0.000 2.623 181 V HA 0.352 4.472 4.120 0.000 0.000 0.304 181 V C -0.484 175.845 176.094 0.392 0.000 1.054 181 V CA -0.963 61.595 62.300 0.430 0.000 0.882 181 V CB 2.510 34.564 31.823 0.385 0.000 1.002 181 V HN -0.087 nan 8.190 nan 0.000 0.424 182 K N 3.915 124.476 120.400 0.267 0.000 2.143 182 K HA 0.728 5.048 4.320 0.000 0.000 0.272 182 K C -0.190 176.594 176.600 0.307 0.000 1.001 182 K CA -0.651 55.759 56.287 0.205 0.000 0.915 182 K CB 1.311 33.832 32.500 0.036 0.000 1.047 182 K HN 0.809 nan 8.250 nan 0.000 0.458 183 R N 1.011 121.673 120.500 0.270 0.000 2.686 183 R HA 0.521 4.861 4.340 0.000 0.000 0.286 183 R C -1.251 175.108 176.300 0.098 0.000 0.969 183 R CA -1.158 55.074 56.100 0.220 0.000 0.898 183 R CB 1.753 32.275 30.300 0.369 0.000 1.183 183 R HN 0.378 nan 8.270 nan 0.000 0.456 184 K N 2.657 123.048 120.400 -0.015 0.000 2.513 184 K HA 0.372 4.692 4.320 0.000 0.000 0.251 184 K C -1.887 174.682 176.600 -0.051 0.000 0.939 184 K CA -0.959 55.332 56.287 0.006 0.000 0.793 184 K CB 2.009 34.553 32.500 0.073 0.000 1.241 184 K HN 0.594 nan 8.250 nan 0.000 0.431 185 L N 4.651 125.813 121.223 -0.102 0.000 2.305 185 L HA 0.499 4.839 4.340 0.000 0.000 0.284 185 L C -1.720 175.044 176.870 -0.176 0.000 1.013 185 L CA -0.121 54.658 54.840 -0.102 0.000 0.819 185 L CB 0.677 42.651 42.059 -0.142 0.000 1.227 185 L HN 0.607 nan 8.230 nan 0.000 0.417 186 Y N 2.761 123.032 120.300 -0.050 0.000 2.488 186 Y HA 0.556 5.106 4.550 -0.000 0.000 0.325 186 Y C -0.337 175.525 175.900 -0.064 0.000 1.204 186 Y CA -0.431 57.684 58.100 0.024 0.000 1.229 186 Y CB 1.384 39.924 38.460 0.134 0.000 1.274 186 Y HN 0.570 nan 8.280 nan 0.000 0.493 187 H N -1.089 118.187 119.070 0.343 0.000 2.538 187 H HA 0.403 4.959 4.556 0.000 0.000 0.353 187 H C -0.290 175.133 175.328 0.159 0.000 1.109 187 H CA -0.431 55.793 56.048 0.294 0.000 1.192 187 H CB 2.017 31.921 29.762 0.236 0.000 1.555 187 H HN 0.580 nan 8.280 nan 0.000 0.518 188 S N 0.476 116.252 115.700 0.127 0.000 2.628 188 S HA 0.034 4.504 4.470 0.000 0.000 0.246 188 S C 0.082 174.670 174.600 -0.019 0.000 1.062 188 S CA -0.213 58.022 58.200 0.057 0.000 1.028 188 S CB 0.551 63.773 63.200 0.037 0.000 0.985 188 S HN 0.696 nan 8.310 nan 0.000 0.551 189 T N 2.271 116.761 114.554 -0.108 0.000 2.849 189 T HA 0.339 4.689 4.350 0.000 0.000 0.289 189 T C 1.446 176.091 174.700 -0.092 0.000 1.010 189 T CA 1.025 63.032 62.100 -0.155 0.000 1.161 189 T CB 0.134 68.820 68.868 -0.302 0.000 0.989 189 T HN 0.574 nan 8.240 nan 0.000 0.523 190 G N 2.262 111.018 108.800 -0.073 0.000 2.245 190 G HA2 -0.288 3.672 3.960 0.000 0.000 0.264 190 G HA3 -0.288 3.672 3.960 0.000 0.000 0.264 190 G C 0.737 175.634 174.900 -0.004 0.000 0.985 190 G CA 0.497 45.572 45.100 -0.041 0.000 0.625 190 G HN 0.669 nan 8.290 nan 0.000 0.536 191 L N -1.054 120.179 121.223 0.016 0.000 2.388 191 L HA 0.457 4.797 4.340 0.000 0.000 0.209 191 L C 1.181 178.074 176.870 0.037 0.000 1.061 191 L CA 0.857 55.727 54.840 0.049 0.000 0.834 191 L CB 0.156 42.280 42.059 0.107 0.000 1.029 191 L HN 0.245 nan 8.230 nan 0.000 0.473 192 D N -1.844 118.570 120.400 0.024 0.000 2.867 192 D HA 0.170 4.810 4.640 0.000 0.000 0.308 192 D C -0.823 175.476 176.300 -0.000 0.000 1.202 192 D CA -0.582 53.427 54.000 0.014 0.000 1.035 192 D CB 1.407 42.221 40.800 0.023 0.000 1.427 192 D HN -0.159 nan 8.370 nan 0.000 0.570 193 D N 0.461 120.860 120.400 -0.002 0.000 3.060 193 D HA 0.164 4.804 4.640 0.000 0.000 0.245 193 D C -0.621 175.680 176.300 0.000 0.000 1.274 193 D CA 0.444 54.443 54.000 -0.001 0.000 0.864 193 D CB 0.348 41.148 40.800 0.000 0.000 1.073 193 D HN 0.063 nan 8.370 nan 0.000 0.473 194 T N -1.063 113.486 114.554 -0.009 0.000 2.868 194 T HA 0.111 4.461 4.350 0.000 0.000 0.306 194 T C 0.260 174.916 174.700 -0.073 0.000 1.224 194 T CA -0.611 61.483 62.100 -0.010 0.000 1.012 194 T CB 1.979 70.847 68.868 -0.000 0.000 1.221 194 T HN -0.287 nan 8.240 nan 0.000 0.499 195 D N 0.844 121.162 120.400 -0.136 0.000 2.149 195 D HA 0.198 4.838 4.640 0.000 0.000 0.201 195 D C 0.073 175.821 176.300 -0.920 0.000 0.972 195 D CA 1.444 55.141 54.000 -0.506 0.000 0.835 195 D CB 0.098 40.604 40.800 -0.489 0.000 0.966 195 D HN 0.429 nan 8.370 nan 0.000 0.476 196 F N -0.879 119.151 119.950 0.133 0.000 2.643 196 F HA 0.478 5.005 4.527 -0.000 0.000 0.314 196 F C -0.432 175.372 175.800 0.007 0.000 1.096 196 F CA -1.173 56.862 58.000 0.059 0.000 0.953 196 F CB 1.464 40.480 39.000 0.027 0.000 1.345 196 F HN -0.401 nan 8.300 nan 0.000 0.468 197 I N 1.297 121.970 120.570 0.172 0.000 2.389 197 I HA 0.466 4.636 4.170 0.000 0.000 0.288 197 I C -0.482 175.638 176.117 0.006 0.000 0.999 197 I CA -0.663 60.623 61.300 -0.025 0.000 1.129 197 I CB 1.913 39.794 38.000 -0.199 0.000 1.288 197 I HN 0.656 nan 8.210 nan 0.000 0.444 198 T N 2.184 116.685 114.554 -0.089 0.000 2.895 198 T HA 0.571 4.921 4.350 0.000 0.000 0.283 198 T C -0.990 173.496 174.700 -0.357 0.000 1.014 198 T CA -0.724 61.267 62.100 -0.182 0.000 1.037 198 T CB 1.824 70.651 68.868 -0.067 0.000 1.006 198 T HN 0.480 nan 8.240 nan 0.000 0.468 199 Y N 2.251 122.089 120.300 -0.771 0.000 2.386 199 Y HA 0.635 5.185 4.550 -0.000 0.000 0.334 199 Y C -2.218 173.158 175.900 -0.873 0.000 1.002 199 Y CA -1.745 56.017 58.100 -0.563 0.000 1.068 199 Y CB 1.275 39.699 38.460 -0.060 0.000 1.203 199 Y HN 0.723 nan 8.280 nan 0.000 0.443 200 F N 3.135 122.718 119.950 -0.612 0.000 2.576 200 F HA 0.576 5.103 4.527 -0.000 0.000 0.313 200 F C -0.715 174.697 175.800 -0.647 0.000 1.078 200 F CA -1.016 56.713 58.000 -0.452 0.000 0.921 200 F CB 2.288 41.158 39.000 -0.216 0.000 1.232 200 F HN 0.376 nan 8.300 nan 0.000 0.459 201 E N 0.881 120.981 120.200 -0.167 0.000 2.241 201 E HA 0.586 4.936 4.350 0.000 0.000 0.263 201 E C -0.944 175.630 176.600 -0.044 0.000 0.882 201 E CA -0.689 55.617 56.400 -0.158 0.000 0.769 201 E CB 2.687 32.319 29.700 -0.114 0.000 1.185 201 E HN 0.585 nan 8.360 nan 0.000 0.415 202 T N 0.788 115.325 114.554 -0.028 0.000 2.762 202 T HA 0.201 4.551 4.350 0.000 0.000 0.301 202 T C -0.931 173.887 174.700 0.198 0.000 1.299 202 T CA -0.339 61.836 62.100 0.124 0.000 1.005 202 T CB 1.747 70.677 68.868 0.103 0.000 1.377 202 T HN 0.447 nan 8.240 nan 0.000 0.504 203 D N -0.359 120.197 120.400 0.260 0.000 2.479 203 D HA 0.225 4.865 4.640 0.000 0.000 0.221 203 D C -0.211 176.248 176.300 0.266 0.000 1.104 203 D CA -0.057 54.121 54.000 0.297 0.000 0.849 203 D CB 0.510 41.431 40.800 0.202 0.000 1.072 203 D HN 0.346 nan 8.370 nan 0.000 0.502 204 D N 0.749 121.261 120.400 0.187 0.000 2.638 204 D HA 0.123 4.763 4.640 0.000 0.000 0.245 204 D C 1.428 177.789 176.300 0.101 0.000 1.176 204 D CA -0.132 53.946 54.000 0.130 0.000 0.996 204 D CB 0.102 40.978 40.800 0.126 0.000 1.012 204 D HN 0.196 nan 8.370 nan 0.000 0.515 205 L N 0.586 121.816 121.223 0.011 0.000 2.081 205 L HA -0.201 4.139 4.340 0.000 0.000 0.212 205 L C 2.261 179.142 176.870 0.019 0.000 1.080 205 L CA 1.149 55.963 54.840 -0.043 0.000 0.754 205 L CB -0.450 41.456 42.059 -0.256 0.000 0.893 205 L HN 0.251 nan 8.230 nan 0.000 0.433 206 T N -0.247 114.312 114.554 0.008 0.000 2.720 206 T HA -0.212 4.138 4.350 0.000 0.000 0.268 206 T C 2.005 176.722 174.700 0.028 0.000 1.037 206 T CA 1.448 63.554 62.100 0.009 0.000 1.144 206 T CB -0.241 68.634 68.868 0.012 0.000 0.864 206 T HN 0.489 nan 8.240 nan 0.000 0.444 207 A N 0.724 123.592 122.820 0.081 0.000 1.898 207 A HA 0.004 4.324 4.320 0.000 0.000 0.216 207 A C 1.993 179.564 177.584 -0.022 0.000 1.181 207 A CA 1.150 53.273 52.037 0.144 0.000 0.620 207 A CB -0.981 18.168 19.000 0.249 0.000 0.819 207 A HN 0.464 nan 8.150 nan 0.000 0.442 208 F N 1.562 121.426 119.950 -0.143 0.000 2.161 208 F HA -0.212 4.315 4.527 -0.000 0.000 0.300 208 F C 2.187 177.795 175.800 -0.320 0.000 1.089 208 F CA 1.833 59.667 58.000 -0.276 0.000 1.282 208 F CB -0.194 38.670 39.000 -0.228 0.000 1.010 208 F HN 0.448 nan 8.300 nan 0.000 0.485 209 N N 0.013 118.597 118.700 -0.194 0.000 2.135 209 N HA -0.205 4.535 4.740 0.000 0.000 0.186 209 N C 1.548 176.896 175.510 -0.270 0.000 1.027 209 N CA 1.315 54.232 53.050 -0.221 0.000 0.849 209 N CB -0.338 38.090 38.487 -0.099 0.000 1.002 209 N HN 0.293 nan 8.380 nan 0.000 0.425 210 N N 1.365 119.936 118.700 -0.215 0.000 2.223 210 N HA -0.149 4.591 4.740 0.000 0.000 0.185 210 N C 1.846 177.138 175.510 -0.364 0.000 1.016 210 N CA 0.525 53.472 53.050 -0.172 0.000 0.863 210 N CB -0.334 38.152 38.487 -0.002 0.000 0.983 210 N HN 0.304 nan 8.380 nan 0.000 0.429 211 L N 1.012 121.787 121.223 -0.746 0.000 2.017 211 L HA -0.046 4.294 4.340 0.000 0.000 0.208 211 L C 2.151 178.598 176.870 -0.705 0.000 1.073 211 L CA 1.521 55.695 54.840 -1.109 0.000 0.745 211 L CB -0.525 40.674 42.059 -1.433 0.000 0.894 211 L HN 0.032 nan 8.230 nan 0.000 0.432 212 M N -1.073 118.115 119.600 -0.686 0.000 2.099 212 M HA -0.161 4.319 4.480 0.000 0.000 0.262 212 M C 2.409 178.624 176.300 -0.142 0.000 1.067 212 M CA 1.610 56.638 55.300 -0.452 0.000 1.124 212 M CB -1.026 31.239 32.600 -0.557 0.000 1.353 212 M HN 0.313 nan 8.290 nan 0.000 0.410 213 L N -0.258 120.876 121.223 -0.149 0.000 2.021 213 L HA -0.292 4.048 4.340 0.000 0.000 0.215 213 L C 2.607 179.453 176.870 -0.041 0.000 1.074 213 L CA 1.403 56.212 54.840 -0.052 0.000 0.760 213 L CB -0.882 41.138 42.059 -0.065 0.000 0.889 213 L HN 0.277 nan 8.230 nan 0.000 0.433 214 S N -0.370 115.276 115.700 -0.089 0.000 2.372 214 S HA -0.204 4.266 4.470 0.000 0.000 0.227 214 S C 1.817 176.385 174.600 -0.055 0.000 1.044 214 S CA 1.425 59.586 58.200 -0.066 0.000 1.050 214 S CB -0.311 62.844 63.200 -0.075 0.000 0.901 214 S HN 0.177 nan 8.310 nan 0.000 0.447 215 L N 1.151 122.340 121.223 -0.057 0.000 2.156 215 L HA 0.143 4.483 4.340 0.000 0.000 0.208 215 L C 2.513 179.438 176.870 0.091 0.000 1.095 215 L CA 1.351 56.205 54.840 0.024 0.000 0.770 215 L CB -1.494 40.616 42.059 0.085 0.000 0.914 215 L HN 0.300 nan 8.230 nan 0.000 0.439 216 A N -1.339 121.560 122.820 0.131 0.000 2.019 216 A HA -0.212 4.108 4.320 0.000 0.000 0.219 216 A C 2.073 179.609 177.584 -0.081 0.000 1.164 216 A CA 1.145 53.167 52.037 -0.025 0.000 0.644 216 A CB -0.406 18.646 19.000 0.087 0.000 0.805 216 A HN 0.535 nan 8.150 nan 0.000 0.449 217 Q N -0.352 119.425 119.800 -0.039 0.000 2.444 217 Q HA 0.139 4.479 4.340 0.000 0.000 0.206 217 Q C 0.320 176.291 176.000 -0.048 0.000 0.948 217 Q CA 0.408 56.183 55.803 -0.046 0.000 0.946 217 Q CB -0.036 28.684 28.738 -0.031 0.000 1.027 217 Q HN 0.686 nan 8.270 nan 0.000 0.513 218 V N -3.553 116.331 119.914 -0.050 0.000 3.096 218 V HA 0.303 4.423 4.120 0.000 0.000 0.319 218 V C 0.868 176.936 176.094 -0.044 0.000 1.103 218 V CA -0.994 61.288 62.300 -0.030 0.000 1.016 218 V CB 1.846 33.667 31.823 -0.003 0.000 1.090 218 V HN -0.110 nan 8.190 nan 0.000 0.449 219 K N 0.036 120.438 120.400 0.002 0.000 2.097 219 K HA -0.189 4.131 4.320 0.000 0.000 0.206 219 K C 1.940 178.598 176.600 0.096 0.000 1.049 219 K CA 2.022 58.328 56.287 0.031 0.000 0.933 219 K CB -0.123 32.443 32.500 0.109 0.000 0.717 219 K HN 0.960 nan 8.250 nan 0.000 0.442 220 E N 0.935 121.200 120.200 0.107 0.000 2.086 220 E HA -0.315 4.035 4.350 0.000 0.000 0.200 220 E C 1.802 178.235 176.600 -0.279 0.000 1.012 220 E CA 1.675 58.084 56.400 0.015 0.000 0.812 220 E CB -0.288 29.342 29.700 -0.116 0.000 0.743 220 E HN 0.431 nan 8.360 nan 0.000 0.453 221 N N 0.314 118.803 118.700 -0.351 0.000 2.289 221 N HA -0.173 4.567 4.740 0.000 0.000 0.184 221 N C 1.375 176.560 175.510 -0.542 0.000 1.016 221 N CA 0.885 53.603 53.050 -0.552 0.000 0.872 221 N CB 0.003 38.225 38.487 -0.442 0.000 0.973 221 N HN 0.170 nan 8.380 nan 0.000 0.433 222 K N -0.514 119.601 120.400 -0.474 0.000 2.442 222 K HA -0.125 4.195 4.320 0.000 0.000 0.199 222 K C 0.516 176.695 176.600 -0.701 0.000 1.044 222 K CA 0.904 56.833 56.287 -0.596 0.000 0.941 222 K CB -0.041 32.020 32.500 -0.731 0.000 0.759 222 K HN 0.304 nan 8.250 nan 0.000 0.472 223 F N -0.812 118.918 119.950 -0.366 0.000 2.682 223 F HA 0.125 4.652 4.527 0.000 0.000 0.308 223 F C 0.518 176.167 175.800 -0.252 0.000 1.093 223 F CA -0.591 57.255 58.000 -0.257 0.000 1.244 223 F CB 0.169 39.042 39.000 -0.210 0.000 1.052 223 F HN -0.066 nan 8.300 nan 0.000 0.573 224 H N 1.211 120.215 119.070 -0.111 0.000 2.929 224 H HA 0.163 4.719 4.556 0.000 0.000 0.317 224 H C 1.253 176.551 175.328 -0.050 0.000 1.031 224 H CA 0.159 56.133 56.048 -0.124 0.000 1.466 224 H CB 1.623 31.173 29.762 -0.353 0.000 1.482 224 H HN 0.119 nan 8.280 nan 0.000 0.561 225 V N 1.311 121.325 119.914 0.168 0.000 3.645 225 V HA 0.330 4.450 4.120 0.000 0.000 0.275 225 V C 0.817 176.984 176.094 0.121 0.000 1.356 225 V CA 0.143 62.514 62.300 0.118 0.000 1.051 225 V CB 0.270 32.159 31.823 0.110 0.000 0.828 225 V HN 0.486 nan 8.190 nan 0.000 0.441 226 R N -0.795 119.797 120.500 0.154 0.000 2.564 226 R HA 0.440 4.780 4.340 0.000 0.000 0.284 226 R C -2.293 174.127 176.300 0.199 0.000 1.031 226 R CA -0.526 55.660 56.100 0.143 0.000 0.904 226 R CB 2.091 32.453 30.300 0.103 0.000 1.199 226 R HN 0.293 nan 8.270 nan 0.000 0.443 227 W N 4.952 126.193 121.300 -0.097 0.000 0.969 227 W HA 0.390 5.050 4.660 -0.000 0.000 0.317 227 W C -0.354 176.098 176.519 -0.111 0.000 0.875 227 W CA 0.663 57.897 57.345 -0.185 0.000 1.411 227 W CB 0.675 29.981 29.460 -0.257 0.000 1.457 227 W HN 1.001 nan 8.180 nan 0.000 0.491 228 G N 0.136 108.916 108.800 -0.034 0.000 2.250 228 G HA2 0.128 4.088 3.960 0.000 0.000 0.189 228 G HA3 0.128 4.088 3.960 0.000 0.000 0.189 228 G C 0.211 175.089 174.900 -0.037 0.000 1.298 228 G CA -0.091 44.962 45.100 -0.078 0.000 1.246 228 G HN 0.635 nan 8.290 nan 0.000 0.513 229 S N 1.400 117.083 115.700 -0.029 0.000 3.484 229 S HA -0.095 4.375 4.470 0.000 0.000 0.384 229 S C -1.855 172.723 174.600 -0.036 0.000 0.932 229 S CA 1.247 59.436 58.200 -0.019 0.000 1.293 229 S CB -1.338 61.868 63.200 0.010 0.000 0.919 229 S HN 0.931 nan 8.310 nan 0.000 0.540 230 P HA 0.370 nan 4.420 nan 0.000 0.286 230 P C -0.422 176.809 177.300 -0.115 0.000 1.261 230 P CA -0.371 62.679 63.100 -0.083 0.000 0.821 230 P CB 0.795 32.437 31.700 -0.095 0.000 1.013 231 T N 2.210 116.698 114.554 -0.109 0.000 2.738 231 T HA 0.241 4.591 4.350 0.000 0.000 0.294 231 T C 0.064 174.681 174.700 -0.138 0.000 0.914 231 T CA 0.262 62.281 62.100 -0.134 0.000 1.052 231 T CB -0.633 68.159 68.868 -0.127 0.000 0.897 231 T HN 0.291 nan 8.240 nan 0.000 0.522 232 T N 5.238 119.680 114.554 -0.187 0.000 2.832 232 T HA 0.429 4.779 4.350 0.000 0.000 0.313 232 T C -0.258 174.345 174.700 -0.161 0.000 1.035 232 T CA -0.690 61.292 62.100 -0.198 0.000 0.950 232 T CB 0.227 68.889 68.868 -0.344 0.000 0.984 232 T HN 0.355 nan 8.240 nan 0.000 0.486 233 L N 3.343 124.511 121.223 -0.091 0.000 2.305 233 L HA 0.886 5.226 4.340 0.000 0.000 0.284 233 L C 0.037 176.929 176.870 0.037 0.000 1.013 233 L CA 0.113 54.913 54.840 -0.066 0.000 0.819 233 L CB 0.889 42.880 42.059 -0.112 0.000 1.227 233 L HN 0.639 nan 8.230 nan 0.000 0.417 234 G N 1.955 110.823 108.800 0.113 0.000 3.166 234 G HA2 0.580 4.540 3.960 0.000 0.000 0.267 234 G HA3 0.580 4.540 3.960 0.000 0.000 0.267 234 G C -1.290 173.735 174.900 0.210 0.000 1.256 234 G CA -0.436 44.783 45.100 0.197 0.000 0.859 234 G HN 0.584 nan 8.290 nan 0.000 0.590 235 T N -0.036 114.632 114.554 0.190 0.000 2.876 235 T HA 0.602 4.952 4.350 0.000 0.000 0.289 235 T C -0.799 173.862 174.700 -0.065 0.000 1.014 235 T CA -0.332 61.802 62.100 0.056 0.000 0.986 235 T CB 0.932 69.878 68.868 0.129 0.000 1.021 235 T HN 0.326 nan 8.240 nan 0.000 0.458 236 I N 5.612 125.992 120.570 -0.318 0.000 2.336 236 I HA 0.487 4.657 4.170 0.000 0.000 0.292 236 I C 0.240 175.954 176.117 -0.672 0.000 0.991 236 I CA -0.648 60.492 61.300 -0.266 0.000 1.227 236 I CB 0.763 38.710 38.000 -0.088 0.000 1.366 236 I HN 0.589 nan 8.210 nan 0.000 0.466 237 H N 2.629 121.642 119.070 -0.095 0.000 2.942 237 H HA 0.304 4.860 4.556 0.000 0.000 0.316 237 H C -0.506 174.733 175.328 -0.148 0.000 1.323 237 H CA -0.883 55.101 56.048 -0.108 0.000 1.144 237 H CB 1.750 31.454 29.762 -0.096 0.000 1.866 237 H HN 0.530 nan 8.280 nan 0.000 0.545 238 S N 1.532 117.244 115.700 0.020 0.000 2.579 238 S HA 0.036 4.506 4.470 0.000 0.000 0.275 238 S C -1.576 172.968 174.600 -0.094 0.000 1.345 238 S CA -0.823 57.346 58.200 -0.053 0.000 1.031 238 S CB 1.015 64.195 63.200 -0.033 0.000 0.892 238 S HN 0.397 nan 8.310 nan 0.000 0.529 239 P HA -0.175 nan 4.420 nan 0.000 0.218 239 P C 1.233 178.459 177.300 -0.124 0.000 1.148 239 P CA 1.695 64.700 63.100 -0.158 0.000 0.822 239 P CB -0.149 31.486 31.700 -0.108 0.000 0.784 240 E N 0.168 120.323 120.200 -0.076 0.000 2.046 240 E HA -0.179 4.171 4.350 0.000 0.000 0.190 240 E C 1.415 177.968 176.600 -0.079 0.000 0.982 240 E CA 0.938 57.302 56.400 -0.061 0.000 0.800 240 E CB -1.118 28.562 29.700 -0.033 0.000 0.756 240 E HN 0.044 nan 8.360 nan 0.000 0.449 241 D N 0.950 121.303 120.400 -0.078 0.000 2.228 241 D HA -0.145 4.495 4.640 0.000 0.000 0.203 241 D C 2.023 178.227 176.300 -0.161 0.000 0.988 241 D CA 1.167 55.104 54.000 -0.105 0.000 0.864 241 D CB -0.027 40.729 40.800 -0.074 0.000 0.928 241 D HN 0.137 nan 8.370 nan 0.000 0.469 242 V N 0.846 120.666 119.914 -0.156 0.000 2.255 242 V HA -0.180 3.940 4.120 0.000 0.000 0.243 242 V C 2.426 178.400 176.094 -0.200 0.000 1.038 242 V CA 0.936 63.123 62.300 -0.188 0.000 1.008 242 V CB -0.300 31.383 31.823 -0.234 0.000 0.645 242 V HN 0.192 nan 8.190 nan 0.000 0.449 243 I N -0.090 120.351 120.570 -0.215 0.000 2.361 243 I HA -0.210 3.960 4.170 0.000 0.000 0.251 243 I C 2.490 178.572 176.117 -0.058 0.000 1.133 243 I CA 1.598 62.793 61.300 -0.175 0.000 1.413 243 I CB -1.057 36.859 38.000 -0.141 0.000 1.073 243 I HN 0.392 nan 8.210 nan 0.000 0.424 244 K N 1.012 121.376 120.400 -0.060 0.000 2.097 244 K HA -0.100 4.220 4.320 0.000 0.000 0.206 244 K C 1.941 178.522 176.600 -0.031 0.000 1.049 244 K CA 1.507 57.774 56.287 -0.033 0.000 0.933 244 K CB -0.087 32.384 32.500 -0.048 0.000 0.717 244 K HN 0.281 nan 8.250 nan 0.000 0.442 245 A N 0.569 123.346 122.820 -0.073 0.000 2.235 245 A HA 0.046 4.366 4.320 0.000 0.000 0.208 245 A C 1.459 179.043 177.584 0.000 0.000 1.172 245 A CA 0.583 52.581 52.037 -0.064 0.000 0.786 245 A CB -0.158 18.753 19.000 -0.149 0.000 0.804 245 A HN 0.169 nan 8.150 nan 0.000 0.479 246 L N -1.927 119.318 121.223 0.037 0.000 2.906 246 L HA 0.252 4.592 4.340 0.000 0.000 0.255 246 L C 2.217 179.298 176.870 0.352 0.000 1.166 246 L CA 0.458 55.383 54.840 0.141 0.000 0.977 246 L CB 0.172 42.240 42.059 0.016 0.000 1.313 246 L HN 0.288 nan 8.230 nan 0.000 0.549 247 A N 0.431 123.388 122.820 0.228 0.000 1.968 247 A HA -0.040 4.280 4.320 0.000 0.000 0.217 247 A C 0.445 178.077 177.584 0.078 0.000 1.169 247 A CA 1.400 53.550 52.037 0.189 0.000 0.638 247 A CB -0.253 18.794 19.000 0.080 0.000 0.812 247 A HN 0.480 nan 8.150 nan 0.000 0.446 248 D N 0.000 120.449 120.400 0.082 0.000 6.856 248 D HA 0.000 4.640 4.640 0.000 0.000 0.175 248 D CA 0.000 54.020 54.000 0.033 0.000 0.868 248 D CB 0.000 40.804 40.800 0.006 0.000 0.688 248 D HN 0.000 nan 8.370 nan 0.000 0.683