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 1dhk_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATETSFIIDA FNKTNLILQG DATVSSNGNL QLSYNSYDSM SRAFYSAPIQ DATA SEQUENCE IRDSTTGNVA SFDTNFTMNI RTHRXXXSAV GLDFVLVPVX XXXXXDTVTV DATA SEQUENCE EFDTFLSRIS IDVNNNDIKS VPWDVHDYDG QNAEVRITYN SSTKVFSVSL DATA SEQUENCE SNPSTGKSNN VSTTVELEKE VYDWVSVGFS ATSGAYQWSY ETHDVLSWSF DATA SEQUENCE SSKF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.640 177.584 0.094 0.000 1.274 1 A CA 0.000 51.995 52.037 -0.071 0.000 0.836 1 A CB 0.000 18.761 19.000 -0.398 0.000 0.831 2 T N 2.737 117.407 114.554 0.193 0.000 2.881 2 T HA 0.232 nan 4.350 nan 0.000 0.291 2 T C -0.743 174.132 174.700 0.292 0.000 0.990 2 T CA 0.155 62.407 62.100 0.253 0.000 0.976 2 T CB 1.234 70.308 68.868 0.344 0.000 0.970 2 T HN 0.299 8.954 8.240 0.175 -0.309 0.438 3 E N 4.941 125.290 120.200 0.250 0.000 2.197 3 E HA 0.478 nan 4.350 nan 0.000 0.281 3 E C -1.258 175.440 176.600 0.164 0.000 0.995 3 E CA -0.531 55.985 56.400 0.192 0.000 0.808 3 E CB 1.317 31.112 29.700 0.159 0.000 1.093 3 E HN 0.256 8.739 8.360 0.206 0.000 0.394 4 T N 4.056 118.708 114.554 0.162 0.000 2.900 4 T HA 0.450 nan 4.350 nan 0.000 0.303 4 T C -2.040 172.741 174.700 0.134 0.000 1.142 4 T CA -1.004 61.204 62.100 0.181 0.000 1.007 4 T CB 2.740 71.767 68.868 0.264 0.000 1.156 4 T HN 0.387 8.712 8.240 0.142 0.000 0.490 5 S N 3.311 119.069 115.700 0.096 0.000 2.548 5 S HA 0.917 nan 4.470 nan 0.000 0.276 5 S C -1.681 172.922 174.600 0.004 0.000 1.129 5 S CA -0.723 57.447 58.200 -0.050 0.000 0.931 5 S CB 2.119 65.285 63.200 -0.056 0.000 1.068 5 S HN 0.165 8.564 8.310 0.148 0.000 0.480 6 F N 0.070 119.932 119.950 -0.147 0.000 2.641 6 F HA 0.445 nan 4.527 nan 0.000 0.308 6 F C -2.681 172.991 175.800 -0.214 0.000 1.105 6 F CA -0.954 56.916 58.000 -0.216 0.000 0.964 6 F CB 2.838 41.589 39.000 -0.416 0.000 1.294 6 F HN 0.723 8.599 8.300 -0.707 0.000 0.442 7 I N 0.782 121.394 120.570 0.071 0.000 2.447 7 I HA 0.558 nan 4.170 nan 0.000 0.287 7 I C -1.004 175.136 176.117 0.038 0.000 1.023 7 I CA -0.996 60.311 61.300 0.012 0.000 1.083 7 I CB 2.383 40.377 38.000 -0.010 0.000 1.245 7 I HN 0.031 8.310 8.210 0.116 0.000 0.434 8 I N 7.671 128.248 120.570 0.012 0.000 2.382 8 I HA 0.227 nan 4.170 nan 0.000 0.285 8 I C -0.863 175.178 176.117 -0.126 0.000 1.007 8 I CA -0.648 60.585 61.300 -0.111 0.000 1.142 8 I CB 1.528 39.346 38.000 -0.304 0.000 1.289 8 I HN 0.846 9.078 8.210 0.037 0.000 0.453 9 D N 6.560 126.914 120.400 -0.076 0.000 2.354 9 D HA -0.078 nan 4.640 nan 0.000 0.209 9 D C -1.300 174.987 176.300 -0.023 0.000 1.015 9 D CA 0.961 54.947 54.000 -0.023 0.000 0.867 9 D CB 0.295 41.099 40.800 0.007 0.000 0.933 9 D HN 0.518 8.853 8.370 -0.059 0.000 0.520 10 A N -2.451 120.319 122.820 -0.082 0.000 2.532 10 A HA 0.189 nan 4.320 nan 0.000 0.296 10 A C -1.839 175.721 177.584 -0.040 0.000 1.058 10 A CA -0.615 51.425 52.037 0.006 0.000 0.729 10 A CB 1.965 20.995 19.000 0.050 0.000 1.285 10 A HN -0.982 7.035 8.150 -0.140 0.049 0.396 11 F N 2.536 122.546 119.950 0.099 0.000 2.403 11 F HA 0.042 nan 4.527 nan 0.000 0.320 11 F C -0.322 175.520 175.800 0.069 0.000 1.176 11 F CA 0.715 58.777 58.000 0.104 0.000 1.206 11 F CB 1.437 40.496 39.000 0.099 0.000 1.235 11 F HN 0.495 8.977 8.300 0.442 0.083 0.565 12 N N -0.314 118.558 118.700 0.287 0.000 2.371 12 N HA 0.108 nan 4.740 nan 0.000 0.280 12 N C -0.679 174.923 175.510 0.153 0.000 1.084 12 N CA -0.514 52.633 53.050 0.162 0.000 0.892 12 N CB 2.515 41.062 38.487 0.100 0.000 1.653 12 N HN 0.151 8.754 8.380 0.372 0.000 0.480 13 K N 2.917 123.375 120.400 0.097 0.000 2.147 13 K HA -0.299 nan 4.320 nan 0.000 0.205 13 K C 1.790 178.421 176.600 0.050 0.000 1.049 13 K CA 2.719 59.047 56.287 0.069 0.000 0.936 13 K CB -0.101 32.421 32.500 0.036 0.000 0.722 13 K HN 0.516 8.814 8.250 0.079 0.000 0.446 14 T N -0.105 114.473 114.554 0.040 0.000 2.653 14 T HA -0.274 nan 4.350 nan 0.000 0.268 14 T C 1.145 175.836 174.700 -0.015 0.000 1.035 14 T CA 3.598 65.705 62.100 0.012 0.000 1.154 14 T CB -0.425 68.450 68.868 0.011 0.000 0.862 14 T HN -0.241 8.252 8.240 0.048 -0.224 0.441 15 N N -0.581 118.113 118.700 -0.010 0.000 2.320 15 N HA 0.089 nan 4.740 nan 0.000 0.237 15 N C -1.776 173.669 175.510 -0.108 0.000 1.129 15 N CA -1.127 51.861 53.050 -0.103 0.000 0.854 15 N CB -0.166 38.257 38.487 -0.108 0.000 1.083 15 N HN -0.179 8.222 8.380 0.035 0.000 0.504 16 L N -0.414 120.811 121.223 0.003 0.000 2.323 16 L HA 0.693 nan 4.340 nan 0.000 0.265 16 L C -1.046 175.854 176.870 0.050 0.000 1.012 16 L CA -1.000 53.885 54.840 0.074 0.000 0.820 16 L CB 3.741 45.895 42.059 0.159 0.000 1.334 16 L HN -0.470 7.682 8.230 0.014 0.086 0.427 17 I N 2.946 123.578 120.570 0.104 0.000 2.354 17 I HA 0.194 nan 4.170 nan 0.000 0.286 17 I C -1.619 174.571 176.117 0.122 0.000 1.007 17 I CA -0.702 60.665 61.300 0.113 0.000 1.167 17 I CB 1.278 39.377 38.000 0.166 0.000 1.320 17 I HN 0.839 9.044 8.210 0.163 0.103 0.458 18 L N 6.824 128.084 121.223 0.061 0.000 2.307 18 L HA 0.551 nan 4.340 nan 0.000 0.284 18 L C -1.107 175.777 176.870 0.024 0.000 1.023 18 L CA -0.942 53.910 54.840 0.019 0.000 0.810 18 L CB 0.898 42.955 42.059 -0.003 0.000 1.231 18 L HN 0.372 8.630 8.230 0.047 0.000 0.423 19 Q N 2.470 122.273 119.800 0.006 0.000 2.337 19 Q HA 0.329 nan 4.340 nan 0.000 0.270 19 Q C -0.224 175.767 176.000 -0.015 0.000 1.043 19 Q CA -1.253 54.559 55.803 0.015 0.000 0.794 19 Q CB 3.728 32.502 28.738 0.060 0.000 1.281 19 Q HN 0.809 8.958 8.270 -0.031 0.103 0.446 20 G N 4.744 113.536 108.800 -0.013 0.000 2.525 20 G HA2 -0.489 nan 3.960 nan 0.000 0.248 20 G HA3 -0.489 nan 3.960 nan 0.000 0.248 20 G C -0.830 174.058 174.900 -0.021 0.000 1.238 20 G CA -0.105 44.982 45.100 -0.022 0.000 0.926 20 G HN 0.403 8.689 8.290 -0.007 0.000 0.574 21 D N 5.367 125.757 120.400 -0.017 0.000 2.688 21 D HA 0.036 nan 4.640 nan 0.000 0.228 21 D C -1.714 174.587 176.300 0.001 0.000 1.116 21 D CA -1.055 52.946 54.000 0.002 0.000 1.023 21 D CB -1.474 39.339 40.800 0.022 0.000 1.100 21 D HN -0.164 8.193 8.370 -0.021 0.000 0.487 22 A N 0.796 123.601 122.820 -0.026 0.000 2.343 22 A HA 0.721 nan 4.320 nan 0.000 0.308 22 A C -1.490 176.059 177.584 -0.059 0.000 1.092 22 A CA -0.712 51.293 52.037 -0.054 0.000 0.751 22 A CB 2.336 21.288 19.000 -0.080 0.000 1.203 22 A HN -0.446 7.629 8.150 -0.025 0.060 0.452 23 T N -0.767 113.736 114.554 -0.085 0.000 2.841 23 T HA 0.322 nan 4.350 nan 0.000 0.296 23 T C -2.277 172.357 174.700 -0.111 0.000 1.166 23 T CA -1.533 60.517 62.100 -0.083 0.000 1.007 23 T CB 2.752 71.570 68.868 -0.083 0.000 1.253 23 T HN 0.520 8.699 8.240 -0.103 0.000 0.511 24 V N 1.025 120.895 119.914 -0.072 0.000 2.409 24 V HA 0.588 nan 4.120 nan 0.000 0.291 24 V C -0.675 175.390 176.094 -0.050 0.000 1.020 24 V CA -1.422 60.847 62.300 -0.051 0.000 0.848 24 V CB 0.959 32.799 31.823 0.027 0.000 0.990 24 V HN 0.128 8.288 8.190 -0.049 0.000 0.430 25 S N 6.850 122.509 115.700 -0.069 0.000 2.624 25 S HA 0.236 nan 4.470 nan 0.000 0.263 25 S C 1.371 175.962 174.600 -0.015 0.000 1.287 25 S CA -0.969 57.191 58.200 -0.067 0.000 0.990 25 S CB 1.384 64.522 63.200 -0.105 0.000 0.950 25 S HN 0.539 8.800 8.310 -0.082 0.000 0.561 26 S N 2.969 118.661 115.700 -0.013 0.000 2.402 26 S HA -0.248 nan 4.470 nan 0.000 0.233 26 S C 0.385 174.997 174.600 0.020 0.000 1.030 26 S CA 2.842 61.046 58.200 0.006 0.000 1.003 26 S CB -0.422 62.779 63.200 0.003 0.000 0.813 26 S HN 0.584 8.878 8.310 -0.027 0.000 0.477 27 N N -2.174 116.539 118.700 0.021 0.000 2.314 27 N HA 0.051 nan 4.740 nan 0.000 0.200 27 N C 0.231 175.779 175.510 0.063 0.000 1.135 27 N CA -0.476 52.596 53.050 0.037 0.000 0.835 27 N CB -0.305 38.202 38.487 0.033 0.000 0.989 27 N HN -0.435 7.925 8.380 0.008 0.025 0.478 28 G N -0.641 108.204 108.800 0.076 0.000 2.143 28 G HA2 -0.539 nan 3.960 nan 0.000 0.249 28 G HA3 -0.539 nan 3.960 nan 0.000 0.249 28 G C -1.245 173.785 174.900 0.216 0.000 0.981 28 G CA 0.082 45.266 45.100 0.141 0.000 0.665 28 G HN 0.384 8.521 8.290 0.055 0.187 0.528 29 N N 0.014 118.783 118.700 0.115 0.000 2.479 29 N HA 0.545 nan 4.740 nan 0.000 0.285 29 N C -1.880 173.584 175.510 -0.076 0.000 1.075 29 N CA -0.646 52.450 53.050 0.076 0.000 0.967 29 N CB 1.827 40.325 38.487 0.018 0.000 1.137 29 N HN -0.746 7.669 8.380 0.059 0.000 0.472 30 L N 4.006 125.049 121.223 -0.300 0.000 2.315 30 L HA 0.211 nan 4.340 nan 0.000 0.283 30 L C -2.033 174.651 176.870 -0.311 0.000 1.089 30 L CA -0.268 54.269 54.840 -0.505 0.000 0.833 30 L CB 0.541 41.935 42.059 -1.108 0.000 1.170 30 L HN 0.319 8.368 8.230 -0.301 0.000 0.442 31 Q N 6.507 126.167 119.800 -0.233 0.000 2.333 31 Q HA 0.764 nan 4.340 nan 0.000 0.267 31 Q C -1.551 174.430 176.000 -0.031 0.000 1.012 31 Q CA -1.387 54.322 55.803 -0.156 0.000 0.824 31 Q CB 2.896 31.346 28.738 -0.480 0.000 1.290 31 Q HN 1.005 9.137 8.270 -0.231 0.000 0.449 32 L N 3.211 124.527 121.223 0.155 0.000 2.381 32 L HA 0.560 nan 4.340 nan 0.000 0.268 32 L C -0.897 176.169 176.870 0.328 0.000 0.997 32 L CA -0.593 54.347 54.840 0.166 0.000 0.818 32 L CB 2.601 44.694 42.059 0.056 0.000 1.310 32 L HN 0.737 9.119 8.230 0.253 0.000 0.416 33 S N -0.962 114.876 115.700 0.229 0.000 3.018 33 S HA -0.423 nan 4.470 nan 0.000 0.274 33 S C 1.192 175.871 174.600 0.131 0.000 1.300 33 S CA 2.269 60.577 58.200 0.180 0.000 1.179 33 S CB -1.475 61.873 63.200 0.246 0.000 1.427 33 S HN 0.547 8.948 8.310 0.151 0.000 0.668 34 Y N 0.284 120.595 120.300 0.019 0.000 2.274 34 Y HA -0.217 nan 4.550 nan 0.000 0.290 34 Y C 0.639 176.551 175.900 0.020 0.000 1.145 34 Y CA 3.062 61.165 58.100 0.006 0.000 1.203 34 Y CB -0.251 38.212 38.460 0.005 0.000 0.984 34 Y HN 0.172 8.678 8.280 0.470 0.056 0.533 35 N N -3.287 115.520 118.700 0.178 0.000 2.205 35 N HA 0.082 nan 4.740 nan 0.000 0.201 35 N C -0.584 174.986 175.510 0.101 0.000 1.128 35 N CA 0.623 53.747 53.050 0.122 0.000 0.867 35 N CB 1.210 39.753 38.487 0.093 0.000 0.996 35 N HN -0.310 8.568 8.380 0.180 -0.390 0.503 36 S N -1.541 114.212 115.700 0.089 0.000 2.732 36 S HA 0.375 nan 4.470 nan 0.000 0.293 36 S C -2.154 172.509 174.600 0.105 0.000 1.159 36 S CA -0.947 57.286 58.200 0.054 0.000 0.847 36 S CB 2.237 65.412 63.200 -0.041 0.000 1.169 36 S HN -0.610 7.823 8.310 0.090 -0.069 0.501 37 Y N -4.418 115.836 120.300 -0.077 0.000 2.625 37 Y HA 0.316 nan 4.550 nan 0.000 0.338 37 Y C -1.432 174.396 175.900 -0.119 0.000 1.123 37 Y CA -1.163 56.858 58.100 -0.132 0.000 1.046 37 Y CB 1.985 40.313 38.460 -0.220 0.000 1.299 37 Y HN -0.461 7.612 8.280 -0.345 0.000 0.464 38 D N 0.538 120.947 120.400 0.015 0.000 2.704 38 D HA -0.383 nan 4.640 nan 0.000 0.232 38 D C -1.653 174.563 176.300 -0.140 0.000 1.183 38 D CA 1.529 55.484 54.000 -0.075 0.000 0.647 38 D CB -1.136 39.628 40.800 -0.060 0.000 1.013 38 D HN 0.169 8.444 8.370 0.084 0.146 0.415 39 S N -4.312 111.328 115.700 -0.100 0.000 2.636 39 S HA 0.195 nan 4.470 nan 0.000 0.268 39 S C -2.331 172.236 174.600 -0.055 0.000 1.159 39 S CA -0.843 57.300 58.200 -0.094 0.000 0.815 39 S CB 2.099 65.222 63.200 -0.128 0.000 1.130 39 S HN -0.528 7.746 8.310 -0.061 0.000 0.471 40 M N 0.105 119.674 119.600 -0.052 0.000 2.456 40 M HA 0.565 nan 4.480 nan 0.000 0.324 40 M C -1.441 174.831 176.300 -0.046 0.000 1.124 40 M CA -0.649 54.624 55.300 -0.045 0.000 0.959 40 M CB 2.458 35.033 32.600 -0.042 0.000 1.692 40 M HN 0.018 8.273 8.290 -0.057 0.000 0.444 41 S N 4.018 119.684 115.700 -0.056 0.000 2.542 41 S HA 0.730 nan 4.470 nan 0.000 0.293 41 S C -2.048 172.482 174.600 -0.116 0.000 1.089 41 S CA -0.762 57.400 58.200 -0.064 0.000 0.961 41 S CB 2.961 66.138 63.200 -0.040 0.000 1.062 41 S HN 0.726 8.997 8.310 -0.064 0.000 0.483 42 R N 1.015 121.427 120.500 -0.146 0.000 2.771 42 R HA 0.904 nan 4.340 nan 0.000 0.274 42 R C -2.271 173.824 176.300 -0.341 0.000 0.987 42 R CA -1.001 54.913 56.100 -0.309 0.000 0.908 42 R CB 4.681 34.767 30.300 -0.357 0.000 1.213 42 R HN 1.054 9.150 8.270 -0.099 0.115 0.468 43 A N 0.764 123.267 122.820 -0.529 0.000 2.414 43 A HA 0.801 nan 4.320 nan 0.000 0.286 43 A C -2.445 174.896 177.584 -0.404 0.000 1.073 43 A CA -0.551 51.301 52.037 -0.307 0.000 0.727 43 A CB 2.647 21.554 19.000 -0.155 0.000 1.215 43 A HN 0.680 8.414 8.150 -0.694 0.000 0.430 44 F N 2.214 122.209 119.950 0.074 0.000 2.561 44 F HA 0.806 nan 4.527 nan 0.000 0.321 44 F C -1.423 174.505 175.800 0.213 0.000 1.065 44 F CA -2.050 56.016 58.000 0.111 0.000 0.934 44 F CB 4.364 43.376 39.000 0.021 0.000 1.215 44 F HN 0.700 8.985 8.300 0.154 0.107 0.471 45 Y N 2.368 122.880 120.300 0.354 0.000 2.411 45 Y HA -0.142 nan 4.550 nan 0.000 0.333 45 Y C -0.229 175.692 175.900 0.036 0.000 1.186 45 Y CA 0.443 58.590 58.100 0.079 0.000 1.381 45 Y CB 0.951 39.270 38.460 -0.236 0.000 1.273 45 Y HN -0.098 8.580 8.280 0.664 0.000 0.546 46 S N 6.639 121.995 115.700 -0.573 0.000 2.419 46 S HA -0.308 nan 4.470 nan 0.000 0.233 46 S C -0.175 174.222 174.600 -0.339 0.000 1.016 46 S CA 1.801 59.761 58.200 -0.400 0.000 0.974 46 S CB 0.194 63.165 63.200 -0.383 0.000 0.786 46 S HN 0.283 8.092 8.310 -0.836 0.000 0.492 47 A N 1.936 124.483 122.820 -0.455 0.000 2.301 47 A HA 0.447 nan 4.320 nan 0.000 0.312 47 A C -2.585 175.069 177.584 0.117 0.000 1.182 47 A CA -2.339 49.645 52.037 -0.089 0.000 0.826 47 A CB 0.063 19.081 19.000 0.031 0.000 1.134 47 A HN -0.362 7.128 8.150 -1.060 0.024 0.501 48 P HA 0.262 nan 4.420 nan 0.000 0.275 48 P C -1.502 176.045 177.300 0.411 0.000 1.228 48 P CA -0.293 62.944 63.100 0.229 0.000 0.786 48 P CB 0.470 32.294 31.700 0.206 0.000 0.927 49 I N 2.741 123.503 120.570 0.321 0.000 2.412 49 I HA 0.176 nan 4.170 nan 0.000 0.296 49 I C -1.228 174.919 176.117 0.050 0.000 0.987 49 I CA -3.250 58.186 61.300 0.226 0.000 1.180 49 I CB 2.204 40.260 38.000 0.094 0.000 1.340 49 I HN 0.790 9.137 8.210 0.228 0.000 0.455 50 Q N 6.321 125.944 119.800 -0.296 0.000 2.314 50 Q HA 0.240 nan 4.340 nan 0.000 0.257 50 Q C -0.332 175.522 176.000 -0.242 0.000 0.975 50 Q CA 0.081 55.411 55.803 -0.789 0.000 0.933 50 Q CB 0.433 28.475 28.738 -1.160 0.000 1.195 50 Q HN 0.427 8.624 8.270 -0.122 0.000 0.426 51 I N 5.213 125.694 120.570 -0.150 0.000 3.265 51 I HA 0.062 nan 4.170 nan 0.000 0.282 51 I C -0.656 175.522 176.117 0.101 0.000 1.207 51 I CA -0.085 61.210 61.300 -0.008 0.000 1.449 51 I CB 1.092 39.134 38.000 0.069 0.000 1.121 51 I HN 0.607 8.588 8.210 -0.211 0.102 0.442 52 R N -0.974 119.596 120.500 0.117 0.000 2.538 52 R HA 0.303 nan 4.340 nan 0.000 0.292 52 R C -2.148 174.213 176.300 0.101 0.000 1.008 52 R CA -1.028 55.198 56.100 0.209 0.000 0.896 52 R CB 3.160 33.561 30.300 0.168 0.000 1.187 52 R HN -0.740 7.506 8.270 -0.040 0.000 0.440 53 D N 5.926 126.375 120.400 0.081 0.000 2.380 53 D HA 0.192 nan 4.640 nan 0.000 0.230 53 D C 0.294 176.578 176.300 -0.027 0.000 1.154 53 D CA -1.581 52.350 54.000 -0.116 0.000 0.859 53 D CB 1.461 42.000 40.800 -0.435 0.000 1.045 53 D HN 0.434 8.931 8.370 0.213 0.000 0.495 54 S N 6.464 122.177 115.700 0.021 0.000 2.400 54 S HA -0.232 nan 4.470 nan 0.000 0.232 54 S C 1.308 175.920 174.600 0.021 0.000 1.025 54 S CA 2.813 61.039 58.200 0.042 0.000 0.993 54 S CB -0.182 63.062 63.200 0.074 0.000 0.808 54 S HN 0.299 8.633 8.310 0.039 0.000 0.478 55 T N 2.683 117.238 114.554 0.001 0.000 2.881 55 T HA -0.075 nan 4.350 nan 0.000 0.270 55 T C 1.202 175.889 174.700 -0.020 0.000 1.068 55 T CA 2.569 64.664 62.100 -0.009 0.000 1.131 55 T CB 0.083 68.939 68.868 -0.021 0.000 0.871 55 T HN -0.236 8.140 8.240 -0.004 -0.139 0.479 56 T N -5.201 109.332 114.554 -0.036 0.000 3.016 56 T HA 0.347 nan 4.350 nan 0.000 0.271 56 T C 1.441 176.142 174.700 0.002 0.000 0.968 56 T CA -0.902 61.181 62.100 -0.028 0.000 0.891 56 T CB 1.363 70.195 68.868 -0.060 0.000 1.149 56 T HN -0.505 7.572 8.240 -0.052 0.132 0.524 57 G N 2.455 111.265 108.800 0.017 0.000 2.184 57 G HA2 -0.414 nan 3.960 nan 0.000 0.264 57 G HA3 -0.414 nan 3.960 nan 0.000 0.264 57 G C -0.431 174.517 174.900 0.081 0.000 0.975 57 G CA 0.427 45.557 45.100 0.050 0.000 0.642 57 G HN 0.248 8.542 8.290 0.006 0.000 0.536 58 N N 1.481 120.225 118.700 0.073 0.000 2.497 58 N HA -0.042 nan 4.740 nan 0.000 0.268 58 N C -1.270 174.430 175.510 0.315 0.000 1.171 58 N CA 1.159 54.300 53.050 0.153 0.000 0.948 58 N CB 1.231 39.780 38.487 0.103 0.000 1.069 58 N HN -0.612 7.680 8.380 0.018 0.098 0.460 59 V N 2.270 122.363 119.914 0.299 0.000 2.483 59 V HA 0.444 nan 4.120 nan 0.000 0.295 59 V C -0.811 175.384 176.094 0.169 0.000 1.035 59 V CA -2.006 60.467 62.300 0.288 0.000 0.896 59 V CB 1.370 33.331 31.823 0.231 0.000 0.986 59 V HN 0.105 8.428 8.190 0.222 0.000 0.447 60 A N 7.538 130.288 122.820 -0.117 0.000 2.322 60 A HA 0.282 nan 4.320 nan 0.000 0.269 60 A C -1.188 176.344 177.584 -0.087 0.000 1.094 60 A CA -0.989 50.760 52.037 -0.481 0.000 0.807 60 A CB 1.774 20.103 19.000 -1.118 0.000 1.047 60 A HN 0.903 8.909 8.150 -0.051 0.114 0.487 61 S N 1.159 116.760 115.700 -0.165 0.000 2.541 61 S HA 0.594 nan 4.470 nan 0.000 0.283 61 S C -1.413 173.121 174.600 -0.111 0.000 1.196 61 S CA -0.367 57.730 58.200 -0.173 0.000 1.062 61 S CB 1.239 64.293 63.200 -0.244 0.000 1.009 61 S HN 0.447 8.608 8.310 -0.248 0.000 0.502 62 F N 0.132 119.982 119.950 -0.166 0.000 2.599 62 F HA 0.931 nan 4.527 nan 0.000 0.311 62 F C -2.890 172.687 175.800 -0.371 0.000 1.076 62 F CA -2.681 55.114 58.000 -0.342 0.000 0.937 62 F CB 3.082 41.886 39.000 -0.328 0.000 1.282 62 F HN 0.197 8.149 8.300 -0.579 0.000 0.460 63 D N -0.331 119.905 120.400 -0.273 0.000 2.934 63 D HA 0.665 nan 4.640 nan 0.000 0.230 63 D C -2.858 173.274 176.300 -0.281 0.000 1.204 63 D CA -0.869 52.981 54.000 -0.250 0.000 0.873 63 D CB 4.175 44.827 40.800 -0.246 0.000 1.645 63 D HN 0.453 8.539 8.370 -0.473 0.000 0.502 64 T N 3.849 118.343 114.554 -0.099 0.000 3.041 64 T HA 0.532 nan 4.350 nan 0.000 0.321 64 T C -2.241 172.524 174.700 0.108 0.000 1.184 64 T CA -1.003 61.137 62.100 0.065 0.000 1.050 64 T CB 2.322 71.415 68.868 0.375 0.000 1.159 64 T HN 0.384 8.570 8.240 -0.089 0.000 0.469 65 N N 6.547 125.375 118.700 0.214 0.000 2.269 65 N HA 1.070 nan 4.740 nan 0.000 0.304 65 N C -2.083 173.691 175.510 0.440 0.000 1.072 65 N CA -0.749 52.388 53.050 0.145 0.000 0.802 65 N CB 4.572 43.099 38.487 0.066 0.000 1.348 65 N HN 0.291 8.821 8.380 0.251 0.000 0.484 66 F N -2.233 117.838 119.950 0.202 0.000 2.665 66 F HA 0.636 nan 4.527 nan 0.000 0.308 66 F C -2.437 173.424 175.800 0.103 0.000 1.112 66 F CA -1.641 56.505 58.000 0.243 0.000 0.972 66 F CB 2.722 41.907 39.000 0.308 0.000 1.295 66 F HN 0.704 8.843 8.300 -0.267 0.000 0.440 67 T N 3.025 117.764 114.554 0.308 0.000 2.779 67 T HA 0.772 nan 4.350 nan 0.000 0.280 67 T C -1.328 173.485 174.700 0.188 0.000 0.987 67 T CA -0.260 61.930 62.100 0.150 0.000 0.966 67 T CB 0.430 69.371 68.868 0.121 0.000 0.933 67 T HN 0.156 8.637 8.240 0.401 0.000 0.442 68 M N 2.874 122.542 119.600 0.115 0.000 2.690 68 M HA 0.853 nan 4.480 nan 0.000 0.302 68 M C -2.616 173.728 176.300 0.074 0.000 1.234 68 M CA -1.541 53.812 55.300 0.087 0.000 0.853 68 M CB 3.977 36.629 32.600 0.087 0.000 1.748 68 M HN 0.928 9.243 8.290 0.042 0.000 0.469 69 N N 0.087 118.838 118.700 0.085 0.000 2.581 69 N HA 0.451 nan 4.740 nan 0.000 0.279 69 N C -1.918 173.660 175.510 0.113 0.000 1.124 69 N CA 0.173 53.283 53.050 0.099 0.000 0.833 69 N CB 2.722 41.264 38.487 0.091 0.000 1.338 69 N HN 0.355 8.782 8.380 0.078 0.000 0.533 70 I N 4.870 125.522 120.570 0.138 0.000 2.331 70 I HA 0.290 nan 4.170 nan 0.000 0.292 70 I C -1.655 174.515 176.117 0.088 0.000 0.998 70 I CA -0.577 60.808 61.300 0.141 0.000 1.267 70 I CB 1.208 39.366 38.000 0.263 0.000 1.386 70 I HN 0.624 8.925 8.210 0.152 0.000 0.476 71 R N 6.983 127.502 120.500 0.031 0.000 2.320 71 R HA 0.450 nan 4.340 nan 0.000 0.319 71 R C 0.903 177.279 176.300 0.126 0.000 0.969 71 R CA -1.117 55.002 56.100 0.031 0.000 0.857 71 R CB 0.510 30.810 30.300 -0.001 0.000 1.160 71 R HN 0.298 8.546 8.270 -0.036 0.000 0.491 72 T N 1.475 116.085 114.554 0.093 0.000 2.788 72 T HA -0.264 nan 4.350 nan 0.000 0.268 72 T C -0.034 174.785 174.700 0.197 0.000 1.044 72 T CA 2.305 64.484 62.100 0.131 0.000 1.139 72 T CB 0.093 69.011 68.868 0.083 0.000 0.867 72 T HN 0.252 8.844 8.240 0.050 -0.322 0.454 73 H N -2.462 116.588 119.070 -0.033 0.000 2.839 73 H HA -0.287 nan 4.556 nan 0.000 0.298 73 H C -1.047 174.247 175.328 -0.056 0.000 1.224 73 H CA 0.957 56.984 56.048 -0.034 0.000 1.144 73 H CB -2.088 27.680 29.762 0.010 0.000 1.372 73 H HN 0.373 8.615 8.280 -0.062 0.000 0.408 79 A N 2.817 125.659 122.820 0.037 0.000 1.898 79 A HA -0.098 nan 4.320 nan 0.000 0.216 79 A C -1.024 176.516 177.584 -0.073 0.000 1.181 79 A CA 2.067 54.054 52.037 -0.083 0.000 0.620 79 A CB 0.701 19.596 19.000 -0.174 0.000 0.819 79 A HN 0.353 8.906 8.150 0.093 -0.348 0.442 80 V N -3.235 116.721 119.914 0.069 0.000 2.697 80 V HA 0.383 nan 4.120 nan 0.000 0.300 80 V C -1.757 174.509 176.094 0.286 0.000 1.115 80 V CA -0.869 61.535 62.300 0.175 0.000 0.912 80 V CB 2.288 34.265 31.823 0.257 0.000 1.024 80 V HN -0.791 7.643 8.190 0.140 -0.161 0.431 81 G N 4.944 113.914 108.800 0.284 0.000 2.356 81 G HA2 0.166 nan 3.960 nan 0.000 0.288 81 G HA3 0.166 nan 3.960 nan 0.000 0.288 81 G C -3.836 171.086 174.900 0.037 0.000 1.302 81 G CA 1.028 46.322 45.100 0.323 0.000 0.887 81 G HN 0.023 8.448 8.290 0.224 0.000 0.521 82 L N -0.617 120.690 121.223 0.140 0.000 2.341 82 L HA 0.902 nan 4.340 nan 0.000 0.278 82 L C -2.319 174.712 176.870 0.269 0.000 1.005 82 L CA -1.763 53.102 54.840 0.041 0.000 0.818 82 L CB 2.959 45.062 42.059 0.073 0.000 1.259 82 L HN -0.408 8.026 8.230 0.340 0.000 0.418 83 D N 5.621 126.128 120.400 0.178 0.000 2.457 83 D HA 0.584 nan 4.640 nan 0.000 0.240 83 D C -2.143 174.281 176.300 0.207 0.000 1.041 83 D CA -1.240 52.893 54.000 0.222 0.000 0.861 83 D CB 3.569 44.418 40.800 0.081 0.000 1.394 83 D HN 0.818 9.116 8.370 0.058 0.106 0.473 84 F N 3.426 123.447 119.950 0.117 0.000 2.420 84 F HA 0.688 nan 4.527 nan 0.000 0.342 84 F C -2.272 173.506 175.800 -0.036 0.000 1.113 84 F CA -1.079 56.874 58.000 -0.078 0.000 1.059 84 F CB 2.342 41.408 39.000 0.109 0.000 1.128 84 F HN 0.319 8.886 8.300 0.445 0.000 0.475 85 V N 2.166 121.657 119.914 -0.705 0.000 2.962 85 V HA 0.882 nan 4.120 nan 0.000 0.313 85 V C -2.381 173.485 176.094 -0.380 0.000 1.099 85 V CA -2.784 59.308 62.300 -0.347 0.000 0.971 85 V CB 3.486 35.224 31.823 -0.141 0.000 1.028 85 V HN 0.958 8.445 8.190 -1.173 0.000 0.430 86 L N 2.002 123.151 121.223 -0.124 0.000 2.353 86 L HA 0.631 nan 4.340 nan 0.000 0.270 86 L C -1.173 175.704 176.870 0.012 0.000 1.003 86 L CA -0.983 53.816 54.840 -0.067 0.000 0.862 86 L CB 0.769 42.822 42.059 -0.011 0.000 1.221 86 L HN 0.169 8.373 8.230 -0.044 0.000 0.430 87 V N 4.856 124.765 119.914 -0.010 0.000 2.370 87 V HA 0.350 nan 4.120 nan 0.000 0.279 87 V C -2.139 173.931 176.094 -0.040 0.000 1.029 87 V CA -3.338 58.947 62.300 -0.025 0.000 0.870 87 V CB 1.268 33.038 31.823 -0.089 0.000 0.984 87 V HN 0.799 8.967 8.190 -0.036 0.000 0.451 88 P HA -0.009 nan 4.420 nan 0.000 0.265 88 P C -0.350 176.930 177.300 -0.032 0.000 1.193 88 P CA 0.129 63.232 63.100 0.004 0.000 0.765 88 P CB 0.039 31.717 31.700 -0.036 0.000 0.823 97 T N 1.388 115.999 114.554 0.095 0.000 2.916 97 T HA 0.027 nan 4.350 nan 0.000 0.303 97 T C -1.145 173.609 174.700 0.090 0.000 1.025 97 T CA 0.134 62.293 62.100 0.099 0.000 1.142 97 T CB 0.914 69.810 68.868 0.046 0.000 0.947 97 T HN -0.657 7.612 8.240 0.049 0.000 0.544 98 V N 7.403 127.362 119.914 0.075 0.000 2.370 98 V HA 0.607 nan 4.120 nan 0.000 0.283 98 V C -1.057 175.045 176.094 0.014 0.000 1.023 98 V CA -0.790 61.505 62.300 -0.009 0.000 0.857 98 V CB 0.873 32.654 31.823 -0.070 0.000 0.985 98 V HN -0.019 8.229 8.190 0.098 0.000 0.443 99 T N 8.973 123.518 114.554 -0.015 0.000 2.893 99 T HA 0.687 nan 4.350 nan 0.000 0.291 99 T C -1.857 172.857 174.700 0.023 0.000 1.028 99 T CA -1.172 60.944 62.100 0.026 0.000 0.995 99 T CB 2.932 71.801 68.868 0.002 0.000 1.051 99 T HN 0.851 8.941 8.240 -0.062 0.112 0.470 100 V N 4.266 124.253 119.914 0.120 0.000 2.350 100 V HA 0.461 nan 4.120 nan 0.000 0.285 100 V C -1.459 174.592 176.094 -0.071 0.000 1.014 100 V CA -0.992 61.333 62.300 0.041 0.000 0.831 100 V CB 0.622 32.589 31.823 0.240 0.000 1.000 100 V HN 0.773 9.082 8.190 0.199 0.000 0.433 101 E N 7.094 127.166 120.200 -0.214 0.000 2.174 101 E HA 0.470 nan 4.350 nan 0.000 0.282 101 E C -0.902 175.456 176.600 -0.403 0.000 0.992 101 E CA -1.922 54.377 56.400 -0.169 0.000 0.803 101 E CB 2.138 31.799 29.700 -0.065 0.000 1.090 101 E HN 0.561 8.787 8.360 -0.224 0.000 0.396 102 F N 4.883 124.822 119.950 -0.019 0.000 2.334 102 F HA 0.169 nan 4.527 nan 0.000 0.343 102 F C -1.363 174.582 175.800 0.241 0.000 1.136 102 F CA -1.204 56.713 58.000 -0.138 0.000 1.237 102 F CB 0.114 39.001 39.000 -0.189 0.000 1.525 102 F HN 0.286 8.879 8.300 0.236 -0.151 0.528 103 D N 4.056 124.693 120.400 0.395 0.000 2.336 103 D HA 0.172 nan 4.640 nan 0.000 0.249 103 D C 1.176 177.867 176.300 0.651 0.000 1.213 103 D CA 0.066 54.338 54.000 0.453 0.000 0.870 103 D CB 1.827 42.799 40.800 0.287 0.000 1.076 103 D HN -0.315 8.176 8.370 0.201 0.000 0.483 104 T N 3.442 118.329 114.554 0.556 0.000 3.067 104 T HA 0.012 nan 4.350 nan 0.000 0.261 104 T C 0.792 175.696 174.700 0.339 0.000 1.110 104 T CA 1.530 63.873 62.100 0.405 0.000 1.113 104 T CB -0.186 68.927 68.868 0.408 0.000 0.917 104 T HN 0.527 9.073 8.240 0.510 0.000 0.499 105 F N 1.656 121.688 119.950 0.137 0.000 2.179 105 F HA -0.070 nan 4.527 nan 0.000 0.292 105 F C 0.523 176.283 175.800 -0.065 0.000 1.089 105 F CA 2.346 60.256 58.000 -0.150 0.000 1.295 105 F CB 1.099 39.848 39.000 -0.418 0.000 1.041 105 F HN -0.433 8.276 8.300 0.413 -0.162 0.487 106 L N -3.844 117.404 121.223 0.042 0.000 2.492 106 L HA 0.073 nan 4.340 nan 0.000 0.223 106 L C 0.312 177.212 176.870 0.049 0.000 1.132 106 L CA 0.010 54.841 54.840 -0.015 0.000 0.850 106 L CB -0.771 41.358 42.059 0.116 0.000 0.966 106 L HN -0.346 8.403 8.230 0.251 -0.369 0.454 107 S N -3.744 112.033 115.700 0.129 0.000 3.706 107 S HA -0.384 nan 4.470 nan 0.000 0.363 107 S C -1.275 173.567 174.600 0.404 0.000 0.999 107 S CA 1.651 59.917 58.200 0.110 0.000 1.143 107 S CB -1.575 61.602 63.200 -0.039 0.000 0.902 107 S HN -0.384 7.865 8.310 0.167 0.161 0.476 108 R N -3.082 117.775 120.500 0.596 0.000 2.740 108 R HA 0.823 nan 4.340 nan 0.000 0.273 108 R C -2.621 173.761 176.300 0.137 0.000 0.998 108 R CA -0.946 55.403 56.100 0.414 0.000 0.900 108 R CB 3.749 34.160 30.300 0.185 0.000 1.223 108 R HN -0.457 8.177 8.270 0.607 0.000 0.466 109 I N 2.262 122.755 120.570 -0.130 0.000 2.362 109 I HA 0.440 nan 4.170 nan 0.000 0.289 109 I C -1.581 174.385 176.117 -0.251 0.000 0.994 109 I CA -0.776 60.264 61.300 -0.434 0.000 1.158 109 I CB 1.905 39.548 38.000 -0.595 0.000 1.315 109 I HN 0.769 8.971 8.210 -0.013 0.000 0.451 110 S N 6.431 121.980 115.700 -0.252 0.000 2.568 110 S HA 0.807 nan 4.470 nan 0.000 0.293 110 S C -1.504 172.991 174.600 -0.174 0.000 1.089 110 S CA -1.287 56.818 58.200 -0.158 0.000 0.945 110 S CB 3.047 66.192 63.200 -0.092 0.000 1.077 110 S HN 0.316 8.433 8.310 -0.321 0.000 0.485 111 I N 3.180 123.660 120.570 -0.150 0.000 2.330 111 I HA 0.202 nan 4.170 nan 0.000 0.286 111 I C -2.270 173.736 176.117 -0.185 0.000 1.025 111 I CA -0.556 60.621 61.300 -0.205 0.000 1.197 111 I CB 0.853 38.704 38.000 -0.248 0.000 1.358 111 I HN 0.937 9.073 8.210 -0.124 0.000 0.467 112 D N 7.828 128.131 120.400 -0.162 0.000 2.248 112 D HA 0.593 nan 4.640 nan 0.000 0.246 112 D C -2.223 174.008 176.300 -0.116 0.000 1.027 112 D CA -1.325 52.608 54.000 -0.111 0.000 0.853 112 D CB 3.751 44.510 40.800 -0.067 0.000 1.243 112 D HN 0.664 8.940 8.370 -0.158 0.000 0.462 113 V N 3.431 123.295 119.914 -0.083 0.000 2.569 113 V HA 0.381 nan 4.120 nan 0.000 0.301 113 V C -0.194 175.897 176.094 -0.004 0.000 1.044 113 V CA -0.735 61.535 62.300 -0.050 0.000 0.874 113 V CB 2.475 34.255 31.823 -0.072 0.000 1.002 113 V HN 0.506 8.550 8.190 -0.070 0.105 0.424 114 N N 10.152 128.866 118.700 0.023 0.000 2.740 114 N HA -0.465 nan 4.740 nan 0.000 0.248 114 N C -0.694 174.819 175.510 0.004 0.000 1.062 114 N CA 1.369 54.432 53.050 0.022 0.000 0.704 114 N CB -1.175 37.330 38.487 0.030 0.000 0.968 114 N HN 0.991 9.393 8.380 0.036 0.000 0.547 115 N N -9.396 109.302 118.700 -0.003 0.000 2.936 115 N HA -0.465 nan 4.740 nan 0.000 0.236 115 N C -1.477 174.026 175.510 -0.011 0.000 0.930 115 N CA 2.221 55.267 53.050 -0.007 0.000 0.966 115 N CB -0.664 37.821 38.487 -0.004 0.000 1.090 115 N HN 0.207 8.693 8.380 -0.003 -0.108 0.592 116 N N 1.083 119.774 118.700 -0.015 0.000 2.437 116 N HA 0.098 nan 4.740 nan 0.000 0.259 116 N C -1.373 174.116 175.510 -0.034 0.000 0.983 116 N CA -0.402 52.637 53.050 -0.018 0.000 0.937 116 N CB 1.006 39.485 38.487 -0.013 0.000 1.122 116 N HN -0.244 7.919 8.380 -0.014 0.209 0.499 117 D N 5.758 126.139 120.400 -0.031 0.000 2.348 117 D HA 0.008 nan 4.640 nan 0.000 0.259 117 D C 0.098 176.370 176.300 -0.046 0.000 1.296 117 D CA 0.725 54.699 54.000 -0.043 0.000 0.931 117 D CB -0.793 39.989 40.800 -0.030 0.000 1.067 117 D HN 0.412 8.770 8.370 -0.020 0.000 0.503 118 I N 3.363 123.892 120.570 -0.069 0.000 2.493 118 I HA -0.254 nan 4.170 nan 0.000 0.254 118 I C 0.015 176.101 176.117 -0.052 0.000 1.160 118 I CA 2.005 63.266 61.300 -0.064 0.000 1.445 118 I CB 0.649 38.590 38.000 -0.098 0.000 1.086 118 I HN 0.566 8.721 8.210 -0.091 0.000 0.433 119 K N -2.079 118.285 120.400 -0.059 0.000 2.589 119 K HA 0.151 nan 4.320 nan 0.000 0.265 119 K C -2.884 173.687 176.600 -0.048 0.000 0.935 119 K CA 0.019 56.282 56.287 -0.041 0.000 0.850 119 K CB 3.275 35.755 32.500 -0.034 0.000 1.372 119 K HN -0.714 7.463 8.250 -0.075 0.028 0.420 120 S N 1.311 116.994 115.700 -0.028 0.000 2.537 120 S HA 0.850 nan 4.470 nan 0.000 0.270 120 S C -1.440 173.160 174.600 -0.001 0.000 1.142 120 S CA -1.224 56.959 58.200 -0.029 0.000 0.870 120 S CB 2.815 66.003 63.200 -0.019 0.000 1.112 120 S HN -0.168 8.133 8.310 -0.015 0.000 0.466 121 V N -6.196 113.722 119.914 0.006 0.000 2.962 121 V HA 0.696 nan 4.120 nan 0.000 0.313 121 V C -2.763 173.397 176.094 0.110 0.000 1.099 121 V CA -4.175 58.154 62.300 0.048 0.000 0.971 121 V CB 2.612 34.461 31.823 0.044 0.000 1.028 121 V HN 0.674 8.848 8.190 -0.027 0.000 0.430 122 P HA 0.601 nan 4.420 nan 0.000 0.279 122 P C -1.536 175.987 177.300 0.371 0.000 1.252 122 P CA -0.430 62.813 63.100 0.238 0.000 0.811 122 P CB 1.248 33.040 31.700 0.154 0.000 1.035 123 W N -1.203 120.160 121.300 0.105 0.000 3.217 123 W HA 0.256 nan 4.660 nan 0.000 0.323 123 W C -2.396 174.231 176.519 0.181 0.000 1.216 123 W CA -2.460 54.981 57.345 0.161 0.000 1.194 123 W CB 1.481 31.052 29.460 0.185 0.000 1.397 123 W HN -0.038 8.456 8.180 0.522 0.000 0.537 124 D N 2.346 122.854 120.400 0.180 0.000 2.456 124 D HA 0.111 nan 4.640 nan 0.000 0.219 124 D C 0.989 177.214 176.300 -0.126 0.000 1.126 124 D CA -1.420 52.569 54.000 -0.018 0.000 0.890 124 D CB -0.101 40.740 40.800 0.070 0.000 1.025 124 D HN 0.135 8.725 8.370 0.366 0.000 0.511 125 V N 6.231 125.834 119.914 -0.518 0.000 2.546 125 V HA -0.434 nan 4.120 nan 0.000 0.254 125 V C 1.304 177.340 176.094 -0.096 0.000 1.076 125 V CA 2.799 64.762 62.300 -0.561 0.000 1.087 125 V CB -0.874 30.609 31.823 -0.567 0.000 0.674 125 V HN 0.490 8.322 8.190 -0.597 0.000 0.470 126 H N 0.298 119.287 119.070 -0.135 0.000 2.456 126 H HA -0.243 nan 4.556 nan 0.000 0.296 126 H C 1.163 176.435 175.328 -0.094 0.000 1.079 126 H CA 2.858 58.854 56.048 -0.088 0.000 1.322 126 H CB -0.248 29.465 29.762 -0.081 0.000 1.388 126 H HN -0.462 8.005 8.280 0.020 -0.174 0.538 127 D N -3.269 117.003 120.400 -0.214 0.000 2.347 127 D HA -0.124 nan 4.640 nan 0.000 0.215 127 D C 0.324 176.258 176.300 -0.610 0.000 0.976 127 D CA 1.935 55.659 54.000 -0.459 0.000 0.884 127 D CB 0.547 41.035 40.800 -0.520 0.000 0.915 127 D HN -0.163 8.018 8.370 -0.064 0.151 0.526 128 Y N -5.459 114.829 120.300 -0.020 0.000 2.499 128 Y HA 0.058 nan 4.550 nan 0.000 0.253 128 Y C -0.983 174.929 175.900 0.021 0.000 1.105 128 Y CA -0.621 57.508 58.100 0.048 0.000 1.240 128 Y CB 1.765 40.348 38.460 0.206 0.000 1.289 128 Y HN -0.577 7.550 8.280 0.035 0.174 0.534 129 D N 1.514 121.967 120.400 0.087 0.000 2.472 129 D HA -0.276 nan 4.640 nan 0.000 0.248 129 D C 1.250 177.559 176.300 0.016 0.000 1.174 129 D CA 2.037 56.068 54.000 0.052 0.000 0.883 129 D CB -0.059 40.752 40.800 0.018 0.000 1.149 129 D HN -0.366 8.015 8.370 0.018 0.000 0.488 130 G N 6.556 115.376 108.800 0.033 0.000 2.155 130 G HA2 -0.551 nan 3.960 nan 0.000 0.257 130 G HA3 -0.551 nan 3.960 nan 0.000 0.257 130 G C -1.150 173.766 174.900 0.026 0.000 0.983 130 G CA 0.374 45.480 45.100 0.009 0.000 0.676 130 G HN 0.858 9.079 8.290 0.061 0.106 0.528 131 Q N -1.486 118.348 119.800 0.058 0.000 2.413 131 Q HA 0.200 nan 4.340 nan 0.000 0.276 131 Q C -1.653 174.405 176.000 0.097 0.000 1.099 131 Q CA -1.821 54.018 55.803 0.061 0.000 0.814 131 Q CB 2.974 31.735 28.738 0.038 0.000 1.379 131 Q HN -0.372 7.900 8.270 0.087 0.051 0.436 132 N N 0.500 119.248 118.700 0.079 0.000 2.475 132 N HA 0.024 nan 4.740 nan 0.000 0.267 132 N C -1.186 174.385 175.510 0.102 0.000 1.169 132 N CA 0.376 53.476 53.050 0.084 0.000 0.947 132 N CB 0.274 38.802 38.487 0.068 0.000 1.061 132 N HN 0.195 8.611 8.380 0.061 0.000 0.466 133 A N 4.296 127.169 122.820 0.088 0.000 2.331 133 A HA 0.443 nan 4.320 nan 0.000 0.320 133 A C -1.773 175.788 177.584 -0.039 0.000 1.138 133 A CA -1.794 50.283 52.037 0.067 0.000 0.790 133 A CB 2.923 21.934 19.000 0.020 0.000 1.206 133 A HN 0.931 9.124 8.150 0.071 0.000 0.470 134 E N 3.648 123.817 120.200 -0.052 0.000 2.174 134 E HA 0.641 nan 4.350 nan 0.000 0.282 134 E C -1.282 175.170 176.600 -0.246 0.000 0.992 134 E CA -0.946 55.384 56.400 -0.117 0.000 0.803 134 E CB 1.957 31.627 29.700 -0.050 0.000 1.090 134 E HN 0.233 8.597 8.360 0.006 0.000 0.396 135 V N 4.665 124.303 119.914 -0.460 0.000 2.555 135 V HA 0.648 nan 4.120 nan 0.000 0.302 135 V C -1.815 173.964 176.094 -0.525 0.000 1.038 135 V CA -1.546 60.382 62.300 -0.619 0.000 0.887 135 V CB 2.411 33.496 31.823 -1.229 0.000 0.991 135 V HN 1.089 8.988 8.190 -0.485 0.000 0.434 136 R N 5.924 126.243 120.500 -0.301 0.000 2.532 136 R HA 0.871 nan 4.340 nan 0.000 0.297 136 R C -2.192 174.009 176.300 -0.165 0.000 0.984 136 R CA -1.252 54.725 56.100 -0.204 0.000 0.884 136 R CB 3.624 33.841 30.300 -0.140 0.000 1.182 136 R HN 0.730 8.863 8.270 -0.229 0.000 0.442 137 I N 7.584 128.059 120.570 -0.158 0.000 2.436 137 I HA 0.586 nan 4.170 nan 0.000 0.289 137 I C -2.220 173.753 176.117 -0.241 0.000 1.010 137 I CA -0.981 60.214 61.300 -0.175 0.000 1.098 137 I CB 2.988 40.921 38.000 -0.112 0.000 1.266 137 I HN 0.709 8.834 8.210 -0.140 0.000 0.434 138 T N 7.941 122.254 114.554 -0.401 0.000 2.900 138 T HA 0.786 nan 4.350 nan 0.000 0.295 138 T C -2.482 171.799 174.700 -0.697 0.000 1.044 138 T CA -0.982 60.832 62.100 -0.476 0.000 0.995 138 T CB 3.083 71.758 68.868 -0.323 0.000 1.072 138 T HN 0.547 8.536 8.240 -0.419 0.000 0.473 139 Y N 4.305 123.990 120.300 -1.026 0.000 2.354 139 Y HA 0.369 nan 4.550 nan 0.000 0.330 139 Y C -2.983 172.565 175.900 -0.586 0.000 1.011 139 Y CA -1.799 55.744 58.100 -0.927 0.000 1.099 139 Y CB 3.202 40.828 38.460 -1.390 0.000 1.179 139 Y HN 0.948 8.712 8.280 -0.860 0.000 0.442 140 N N 7.969 126.099 118.700 -0.950 0.000 2.485 140 N HA 0.216 nan 4.740 nan 0.000 0.243 140 N C 0.340 175.280 175.510 -0.950 0.000 0.987 140 N CA -1.362 51.259 53.050 -0.714 0.000 0.940 140 N CB 1.357 39.585 38.487 -0.432 0.000 1.122 140 N HN -0.054 7.818 8.380 -0.846 0.000 0.509 141 S N 6.720 121.983 115.700 -0.729 0.000 2.474 141 S HA -0.252 nan 4.470 nan 0.000 0.235 141 S C 1.204 175.662 174.600 -0.237 0.000 0.997 141 S CA 2.636 60.568 58.200 -0.447 0.000 0.949 141 S CB -0.059 63.083 63.200 -0.095 0.000 0.766 141 S HN 0.401 8.394 8.310 -0.528 0.000 0.517 142 S N 2.370 117.936 115.700 -0.224 0.000 2.329 142 S HA -0.134 nan 4.470 nan 0.000 0.215 142 S C 1.907 176.431 174.600 -0.127 0.000 1.031 142 S CA 2.664 60.785 58.200 -0.131 0.000 0.985 142 S CB 0.262 63.393 63.200 -0.115 0.000 0.917 142 S HN -0.443 7.814 8.310 -0.272 -0.110 0.441 143 T N -4.728 109.726 114.554 -0.167 0.000 3.113 143 T HA 0.066 nan 4.350 nan 0.000 0.256 143 T C 0.404 175.028 174.700 -0.126 0.000 1.131 143 T CA 0.161 62.184 62.100 -0.128 0.000 1.074 143 T CB 0.246 69.038 68.868 -0.127 0.000 0.944 143 T HN -0.340 8.113 8.240 -0.209 -0.338 0.516 144 K N -2.550 117.720 120.400 -0.218 0.000 3.209 144 K HA -0.421 nan 4.320 nan 0.000 0.289 144 K C -1.510 175.080 176.600 -0.016 0.000 1.191 144 K CA 0.708 56.915 56.287 -0.133 0.000 0.851 144 K CB -2.575 29.954 32.500 0.049 0.000 1.242 144 K HN 0.016 7.920 8.250 -0.313 0.158 0.480 145 V N -1.049 118.776 119.914 -0.149 0.000 2.461 145 V HA 0.342 nan 4.120 nan 0.000 0.275 145 V C -0.939 175.188 176.094 0.055 0.000 1.047 145 V CA -0.111 62.178 62.300 -0.019 0.000 0.955 145 V CB 0.172 31.954 31.823 -0.069 0.000 0.988 145 V HN -0.884 7.096 8.190 -0.273 0.046 0.471 146 F N 10.039 130.032 119.950 0.072 0.000 2.411 146 F HA 0.685 nan 4.527 nan 0.000 0.352 146 F C -2.296 173.509 175.800 0.008 0.000 1.123 146 F CA -2.024 56.040 58.000 0.107 0.000 1.044 146 F CB 2.390 41.465 39.000 0.125 0.000 1.135 146 F HN 1.100 9.488 8.300 0.325 0.107 0.461 147 S N 6.084 121.757 115.700 -0.045 0.000 2.568 147 S HA 0.784 nan 4.470 nan 0.000 0.293 147 S C -1.994 172.584 174.600 -0.037 0.000 1.089 147 S CA -1.871 56.332 58.200 0.005 0.000 0.945 147 S CB 3.202 66.368 63.200 -0.056 0.000 1.077 147 S HN 0.908 9.026 8.310 -0.321 0.000 0.485 148 V N 1.161 121.089 119.914 0.024 0.000 2.577 148 V HA 0.596 nan 4.120 nan 0.000 0.303 148 V C -1.555 174.532 176.094 -0.012 0.000 1.042 148 V CA -0.602 61.705 62.300 0.012 0.000 0.872 148 V CB 2.592 34.438 31.823 0.040 0.000 0.998 148 V HN 0.721 8.934 8.190 0.039 0.000 0.423 149 S N 6.176 121.857 115.700 -0.032 0.000 2.561 149 S HA 0.930 nan 4.470 nan 0.000 0.303 149 S C -2.280 172.291 174.600 -0.048 0.000 1.110 149 S CA -0.999 57.181 58.200 -0.033 0.000 1.034 149 S CB 2.127 65.297 63.200 -0.051 0.000 1.010 149 S HN 0.743 9.021 8.310 -0.053 0.000 0.482 150 L N 5.140 126.348 121.223 -0.024 0.000 2.386 150 L HA 0.918 nan 4.340 nan 0.000 0.271 150 L C -2.695 174.185 176.870 0.017 0.000 0.993 150 L CA -1.301 53.490 54.840 -0.082 0.000 0.819 150 L CB 3.409 45.387 42.059 -0.134 0.000 1.294 150 L HN 0.896 9.130 8.230 0.007 0.000 0.414 151 S N 4.021 119.751 115.700 0.049 0.000 2.537 151 S HA 0.446 nan 4.470 nan 0.000 0.270 151 S C -2.413 172.354 174.600 0.280 0.000 1.142 151 S CA -0.664 57.658 58.200 0.203 0.000 0.870 151 S CB 3.023 66.281 63.200 0.096 0.000 1.112 151 S HN 0.561 8.848 8.310 -0.038 0.000 0.466 152 N N 2.676 121.577 118.700 0.334 0.000 2.527 152 N HA 0.517 nan 4.740 nan 0.000 0.236 152 N C -0.808 174.753 175.510 0.086 0.000 0.999 152 N CA -3.484 49.689 53.050 0.205 0.000 0.935 152 N CB 1.004 39.505 38.487 0.024 0.000 1.132 152 N HN 0.390 8.956 8.380 0.310 0.000 0.511 153 P HA -0.142 nan 4.420 nan 0.000 0.219 153 P C 0.374 177.687 177.300 0.022 0.000 1.146 153 P CA 1.821 64.944 63.100 0.039 0.000 0.808 153 P CB 0.275 31.996 31.700 0.035 0.000 0.779 154 S N -3.105 112.605 115.700 0.017 0.000 2.377 154 S HA -0.100 nan 4.470 nan 0.000 0.223 154 S C 1.406 175.998 174.600 -0.014 0.000 1.030 154 S CA 2.208 60.408 58.200 0.001 0.000 0.970 154 S CB 0.665 63.864 63.200 -0.003 0.000 0.830 154 S HN -0.137 8.346 8.310 0.027 -0.156 0.473 155 T N -0.230 114.306 114.554 -0.029 0.000 3.037 155 T HA 0.134 nan 4.350 nan 0.000 0.251 155 T C 0.677 175.358 174.700 -0.031 0.000 1.079 155 T CA 0.525 62.597 62.100 -0.046 0.000 1.067 155 T CB 1.182 69.993 68.868 -0.095 0.000 0.948 155 T HN -0.655 7.817 8.240 -0.028 -0.248 0.496 156 G N 0.266 109.060 108.800 -0.010 0.000 2.176 156 G HA2 -0.454 nan 3.960 nan 0.000 0.253 156 G HA3 -0.454 nan 3.960 nan 0.000 0.253 156 G C -0.414 174.497 174.900 0.018 0.000 0.979 156 G CA 0.036 45.141 45.100 0.008 0.000 0.641 156 G HN 0.264 8.553 8.290 -0.002 0.000 0.530 157 K N 0.053 120.451 120.400 -0.004 0.000 2.295 157 K HA 0.095 nan 4.320 nan 0.000 0.270 157 K C -1.245 175.444 176.600 0.147 0.000 1.011 157 K CA -0.174 56.122 56.287 0.015 0.000 0.953 157 K CB 1.035 33.453 32.500 -0.137 0.000 0.956 157 K HN -0.350 7.815 8.250 -0.041 0.060 0.477 158 S N 0.361 116.175 115.700 0.190 0.000 2.579 158 S HA 0.580 nan 4.470 nan 0.000 0.272 158 S C -1.573 173.169 174.600 0.235 0.000 1.141 158 S CA -0.650 57.683 58.200 0.223 0.000 0.843 158 S CB 3.814 67.086 63.200 0.119 0.000 1.122 158 S HN 0.039 8.438 8.310 0.149 0.000 0.468 159 N N 1.067 119.884 118.700 0.196 0.000 2.336 159 N HA 0.248 nan 4.740 nan 0.000 0.290 159 N C -2.346 173.208 175.510 0.072 0.000 1.058 159 N CA 0.525 53.668 53.050 0.155 0.000 0.865 159 N CB 3.812 42.417 38.487 0.196 0.000 1.581 159 N HN 0.670 9.146 8.380 0.159 0.000 0.480 160 N N 1.123 119.854 118.700 0.052 0.000 2.284 160 N HA 0.800 nan 4.740 nan 0.000 0.289 160 N C -2.191 173.327 175.510 0.013 0.000 1.179 160 N CA -0.359 52.704 53.050 0.022 0.000 0.774 160 N CB 3.621 42.121 38.487 0.021 0.000 1.548 160 N HN -0.118 8.301 8.380 0.065 0.000 0.473 161 V N 0.873 120.789 119.914 0.005 0.000 2.789 161 V HA 0.428 nan 4.120 nan 0.000 0.300 161 V C -2.437 173.679 176.094 0.035 0.000 1.184 161 V CA -0.666 61.639 62.300 0.007 0.000 0.930 161 V CB 3.340 35.149 31.823 -0.023 0.000 1.041 161 V HN 0.473 8.666 8.190 0.004 0.000 0.430 162 S N 7.721 123.444 115.700 0.039 0.000 2.595 162 S HA 0.916 nan 4.470 nan 0.000 0.281 162 S C -2.105 172.530 174.600 0.059 0.000 1.117 162 S CA -1.869 56.373 58.200 0.069 0.000 0.873 162 S CB 3.401 66.624 63.200 0.039 0.000 1.108 162 S HN -0.131 8.194 8.310 0.025 0.000 0.477 163 T N -0.043 114.565 114.554 0.090 0.000 2.693 163 T HA 0.300 nan 4.350 nan 0.000 0.304 163 T C -2.326 172.429 174.700 0.092 0.000 1.471 163 T CA -0.684 61.450 62.100 0.056 0.000 0.993 163 T CB 2.454 71.330 68.868 0.013 0.000 1.554 163 T HN 0.485 8.815 8.240 0.150 0.000 0.496 164 T N 0.422 115.014 114.554 0.062 0.000 2.771 164 T HA 0.792 nan 4.350 nan 0.000 0.281 164 T C -0.405 174.340 174.700 0.074 0.000 0.982 164 T CA -1.840 60.314 62.100 0.090 0.000 0.978 164 T CB 0.699 69.600 68.868 0.055 0.000 0.930 164 T HN 0.151 8.412 8.240 0.034 0.000 0.447 165 V N -1.451 118.545 119.914 0.137 0.000 2.769 165 V HA 0.502 nan 4.120 nan 0.000 0.312 165 V C -1.499 174.639 176.094 0.073 0.000 1.061 165 V CA -2.471 59.843 62.300 0.024 0.000 0.931 165 V CB 3.185 34.922 31.823 -0.143 0.000 1.010 165 V HN 0.245 8.605 8.190 0.282 0.000 0.433 166 E N 3.762 123.965 120.200 0.005 0.000 2.073 166 E HA 0.351 nan 4.350 nan 0.000 0.269 166 E C -0.243 176.331 176.600 -0.043 0.000 0.917 166 E CA -0.718 55.707 56.400 0.042 0.000 0.757 166 E CB 0.802 30.540 29.700 0.063 0.000 1.111 166 E HN 0.352 8.695 8.360 -0.027 0.000 0.410 167 L N 4.659 125.840 121.223 -0.070 0.000 2.700 167 L HA 0.206 nan 4.340 nan 0.000 0.234 167 L C 0.014 176.966 176.870 0.136 0.000 1.156 167 L CA -0.764 53.942 54.840 -0.223 0.000 0.946 167 L CB 0.406 42.235 42.059 -0.383 0.000 1.216 167 L HN 0.382 8.643 8.230 0.052 0.000 0.493 168 E N 1.216 121.515 120.200 0.165 0.000 2.515 168 E HA -0.087 nan 4.350 nan 0.000 0.315 168 E C -1.113 175.603 176.600 0.193 0.000 1.523 168 E CA 0.047 56.554 56.400 0.177 0.000 1.704 168 E CB -1.511 28.269 29.700 0.133 0.000 1.395 168 E HN -0.258 8.207 8.360 0.130 -0.026 0.490 169 K N 0.059 120.626 120.400 0.278 0.000 2.469 169 K HA 0.212 nan 4.320 nan 0.000 0.254 169 K C 0.234 176.892 176.600 0.097 0.000 0.939 169 K CA -1.509 54.882 56.287 0.173 0.000 0.812 169 K CB 2.189 34.783 32.500 0.156 0.000 1.301 169 K HN -0.246 8.168 8.250 0.399 0.076 0.433 170 E N 2.257 122.474 120.200 0.028 0.000 2.130 170 E HA -0.286 nan 4.350 nan 0.000 0.196 170 E C 1.917 178.494 176.600 -0.038 0.000 0.998 170 E CA 3.419 59.828 56.400 0.016 0.000 0.806 170 E CB -0.315 29.390 29.700 0.008 0.000 0.738 170 E HN 0.532 8.906 8.360 0.025 0.000 0.459 171 V N -1.811 117.992 119.914 -0.184 0.000 2.568 171 V HA -0.245 nan 4.120 nan 0.000 0.253 171 V C 1.585 177.501 176.094 -0.298 0.000 1.072 171 V CA 2.532 64.649 62.300 -0.304 0.000 1.084 171 V CB -0.831 30.684 31.823 -0.514 0.000 0.676 171 V HN 0.109 8.163 8.190 -0.201 0.016 0.469 172 Y N -4.467 115.859 120.300 0.043 0.000 2.462 172 Y HA -0.021 nan 4.550 nan 0.000 0.293 172 Y C 0.544 176.460 175.900 0.027 0.000 1.195 172 Y CA -1.277 56.845 58.100 0.036 0.000 1.276 172 Y CB -1.796 36.683 38.460 0.031 0.000 1.082 172 Y HN -0.420 7.583 8.280 -0.225 0.142 0.514 173 D N -0.142 120.333 120.400 0.126 0.000 2.103 173 D HA -0.287 nan 4.640 nan 0.000 0.190 173 D C -0.642 175.571 176.300 -0.144 0.000 0.997 173 D CA 4.110 58.132 54.000 0.037 0.000 0.833 173 D CB 0.387 41.276 40.800 0.150 0.000 0.961 173 D HN -0.193 8.050 8.370 0.092 0.182 0.447 174 W N -4.580 116.773 121.300 0.088 0.000 2.785 174 W HA 0.363 nan 4.660 nan 0.000 0.333 174 W C -1.406 175.133 176.519 0.034 0.000 1.062 174 W CA -1.115 56.271 57.345 0.068 0.000 1.233 174 W CB 2.987 32.471 29.460 0.038 0.000 1.413 174 W HN -0.700 7.660 8.180 0.300 0.000 0.489 175 V N -2.633 117.416 119.914 0.225 0.000 3.159 175 V HA 0.743 nan 4.120 nan 0.000 0.308 175 V C -2.047 174.071 176.094 0.040 0.000 1.190 175 V CA -2.501 59.857 62.300 0.097 0.000 1.037 175 V CB 4.144 36.006 31.823 0.066 0.000 1.060 175 V HN 0.957 9.288 8.190 0.235 0.000 0.437 176 S N 2.361 118.014 115.700 -0.078 0.000 2.462 176 S HA 0.600 nan 4.470 nan 0.000 0.294 176 S C -1.414 173.167 174.600 -0.031 0.000 1.144 176 S CA -0.796 57.322 58.200 -0.136 0.000 1.088 176 S CB 1.129 64.010 63.200 -0.533 0.000 1.009 176 S HN 0.634 8.761 8.310 -0.117 0.114 0.484 177 V N -1.346 118.606 119.914 0.064 0.000 2.483 177 V HA 0.899 nan 4.120 nan 0.000 0.295 177 V C -1.182 174.989 176.094 0.128 0.000 1.035 177 V CA -3.308 58.971 62.300 -0.034 0.000 0.896 177 V CB 1.832 33.535 31.823 -0.200 0.000 0.986 177 V HN 0.538 8.790 8.190 0.104 0.000 0.447 178 G N 3.181 111.705 108.800 -0.460 0.000 2.364 178 G HA2 0.639 nan 3.960 nan 0.000 0.286 178 G HA3 0.639 nan 3.960 nan 0.000 0.286 178 G C -3.142 170.919 174.900 -1.399 0.000 1.241 178 G CA 1.083 45.703 45.100 -0.801 0.000 0.887 178 G HN -0.070 7.701 8.290 -0.864 0.000 0.484 179 F N -2.634 116.890 119.950 -0.710 0.000 2.546 179 F HA 0.820 nan 4.527 nan 0.000 0.320 179 F C -1.756 173.737 175.800 -0.510 0.000 1.076 179 F CA -2.023 55.640 58.000 -0.562 0.000 0.928 179 F CB 4.235 42.909 39.000 -0.543 0.000 1.189 179 F HN 0.499 8.429 8.300 -0.617 0.000 0.465 180 S N 0.384 115.984 115.700 -0.166 0.000 2.672 180 S HA 0.659 nan 4.470 nan 0.000 0.291 180 S C -2.176 172.343 174.600 -0.135 0.000 1.145 180 S CA -1.382 56.716 58.200 -0.171 0.000 1.013 180 S CB 1.628 64.748 63.200 -0.135 0.000 1.017 180 S HN 0.714 8.978 8.310 -0.076 0.000 0.487 181 A N 6.431 129.148 122.820 -0.173 0.000 2.355 181 A HA 0.884 nan 4.320 nan 0.000 0.317 181 A C -2.196 175.295 177.584 -0.155 0.000 1.094 181 A CA -1.605 50.259 52.037 -0.289 0.000 0.764 181 A CB 3.462 22.188 19.000 -0.458 0.000 1.230 181 A HN 0.901 8.959 8.150 -0.153 0.000 0.448 182 T N 4.632 119.120 114.554 -0.110 0.000 2.829 182 T HA 0.661 nan 4.350 nan 0.000 0.280 182 T C -1.501 173.263 174.700 0.105 0.000 0.999 182 T CA -0.779 61.319 62.100 -0.002 0.000 0.983 182 T CB 2.071 70.933 68.868 -0.009 0.000 0.968 182 T HN 0.665 8.805 8.240 -0.167 0.000 0.446 183 S N 4.136 119.890 115.700 0.089 0.000 2.501 183 S HA 0.726 nan 4.470 nan 0.000 0.301 183 S C -0.203 174.425 174.600 0.047 0.000 1.096 183 S CA -2.068 56.200 58.200 0.114 0.000 1.063 183 S CB 2.345 65.597 63.200 0.088 0.000 1.042 183 S HN 0.106 8.439 8.310 0.038 0.000 0.494 184 G N 1.994 110.833 108.800 0.065 0.000 2.510 184 G HA2 0.222 nan 3.960 nan 0.000 0.280 184 G HA3 0.222 nan 3.960 nan 0.000 0.280 184 G C -2.442 172.451 174.900 -0.011 0.000 1.386 184 G CA -1.256 43.846 45.100 0.002 0.000 1.047 184 G HN -0.213 8.154 8.290 0.129 0.000 0.527 185 A N -2.000 120.780 122.820 -0.066 0.000 2.313 185 A HA 0.721 nan 4.320 nan 0.000 0.323 185 A C -0.732 176.722 177.584 -0.217 0.000 1.133 185 A CA -1.056 50.817 52.037 -0.273 0.000 0.847 185 A CB 1.802 20.485 19.000 -0.529 0.000 1.308 185 A HN -0.397 7.717 8.150 -0.060 0.000 0.475 186 Y N -3.327 116.938 120.300 -0.058 0.000 2.850 186 Y HA -0.644 nan 4.550 nan 0.000 0.469 186 Y C 1.627 177.488 175.900 -0.066 0.000 1.165 186 Y CA 2.544 60.614 58.100 -0.049 0.000 2.638 186 Y CB -2.168 36.322 38.460 0.050 0.000 1.196 186 Y HN 0.322 8.027 8.280 -0.960 0.000 0.625 187 Q N -0.324 119.604 119.800 0.213 0.000 2.437 187 Q HA -0.249 nan 4.340 nan 0.000 0.210 187 Q C 0.721 176.622 176.000 -0.166 0.000 0.972 187 Q CA 2.408 58.222 55.803 0.019 0.000 0.903 187 Q CB -0.437 28.269 28.738 -0.053 0.000 0.967 187 Q HN 0.459 8.951 8.270 0.370 0.000 0.486 188 W N -0.386 120.905 121.300 -0.016 0.000 3.325 188 W HA 0.225 nan 4.660 nan 0.000 0.370 188 W C -0.345 176.057 176.519 -0.195 0.000 1.169 188 W CA -0.471 56.856 57.345 -0.031 0.000 1.874 188 W CB -0.292 29.181 29.460 0.021 0.000 1.076 188 W HN -0.030 8.292 8.180 0.329 0.056 0.684 189 S N -0.366 115.121 115.700 -0.355 0.000 2.527 189 S HA -0.165 nan 4.470 nan 0.000 0.222 189 S C -0.028 174.106 174.600 -0.776 0.000 0.985 189 S CA 2.794 60.605 58.200 -0.649 0.000 0.921 189 S CB -0.175 62.340 63.200 -1.142 0.000 0.772 189 S HN -0.451 7.510 8.310 -0.432 0.090 0.529 190 Y N -2.729 117.526 120.300 -0.075 0.000 2.555 190 Y HA 0.180 nan 4.550 nan 0.000 0.259 190 Y C -1.277 174.396 175.900 -0.378 0.000 1.179 190 Y CA -2.631 55.322 58.100 -0.245 0.000 1.230 190 Y CB -0.264 38.035 38.460 -0.268 0.000 1.146 190 Y HN -0.488 7.498 8.280 -0.396 0.056 0.526 191 E N 0.496 120.641 120.200 -0.092 0.000 2.344 191 E HA -0.059 nan 4.350 nan 0.000 0.270 191 E C -0.379 175.989 176.600 -0.388 0.000 1.021 191 E CA -0.058 56.271 56.400 -0.119 0.000 0.887 191 E CB 1.052 30.763 29.700 0.019 0.000 0.997 191 E HN -0.473 7.868 8.360 -0.032 0.000 0.429 192 T N 2.773 117.042 114.554 -0.475 0.000 2.912 192 T HA 0.612 nan 4.350 nan 0.000 0.288 192 T C -1.156 173.179 174.700 -0.608 0.000 1.030 192 T CA -2.178 59.562 62.100 -0.600 0.000 1.020 192 T CB 2.253 70.604 68.868 -0.861 0.000 1.056 192 T HN 0.344 8.442 8.240 -0.236 0.000 0.480 193 H N 0.868 119.981 119.070 0.071 0.000 2.667 193 H HA 0.598 nan 4.556 nan 0.000 0.353 193 H C -1.946 173.448 175.328 0.109 0.000 1.072 193 H CA -1.005 55.094 56.048 0.085 0.000 1.214 193 H CB 3.764 33.550 29.762 0.041 0.000 1.600 193 H HN 0.391 8.710 8.280 0.065 0.000 0.527 194 D N 2.218 122.711 120.400 0.155 0.000 2.619 194 D HA 0.629 nan 4.640 nan 0.000 0.241 194 D C -1.699 174.570 176.300 -0.053 0.000 1.087 194 D CA -0.228 53.806 54.000 0.058 0.000 0.851 194 D CB 3.304 44.169 40.800 0.107 0.000 1.474 194 D HN -0.005 8.454 8.370 0.147 0.000 0.478 195 V N 2.013 121.815 119.914 -0.187 0.000 2.444 195 V HA 0.610 nan 4.120 nan 0.000 0.294 195 V C -0.191 175.932 176.094 0.047 0.000 1.022 195 V CA -1.050 61.123 62.300 -0.213 0.000 0.850 195 V CB 0.939 32.328 31.823 -0.723 0.000 0.992 195 V HN 0.495 8.543 8.190 -0.236 0.000 0.426 196 L N 5.045 126.394 121.223 0.210 0.000 2.298 196 L HA 0.237 nan 4.340 nan 0.000 0.209 196 L C -0.271 176.839 176.870 0.399 0.000 1.084 196 L CA 1.584 56.596 54.840 0.287 0.000 0.816 196 L CB 0.675 42.840 42.059 0.176 0.000 0.967 196 L HN 0.538 8.873 8.230 0.175 0.000 0.460 197 S N -5.647 110.304 115.700 0.420 0.000 2.596 197 S HA 0.390 nan 4.470 nan 0.000 0.270 197 S C -2.490 172.425 174.600 0.525 0.000 1.155 197 S CA -0.727 57.656 58.200 0.304 0.000 0.827 197 S CB 2.731 66.044 63.200 0.189 0.000 1.130 197 S HN -0.896 7.658 8.310 0.406 0.000 0.467 198 W N 1.195 122.606 121.300 0.185 0.000 3.827 198 W HA 0.314 nan 4.660 nan 0.000 0.307 198 W C -2.867 173.798 176.519 0.242 0.000 1.204 198 W CA 0.054 57.620 57.345 0.368 0.000 1.250 198 W CB 3.533 33.367 29.460 0.623 0.000 1.281 198 W HN 0.629 8.961 8.180 0.252 0.000 0.494 199 S N 4.886 120.727 115.700 0.234 0.000 2.521 199 S HA 0.887 nan 4.470 nan 0.000 0.295 199 S C -2.415 172.007 174.600 -0.296 0.000 1.098 199 S CA -1.145 56.966 58.200 -0.148 0.000 0.999 199 S CB 2.761 65.931 63.200 -0.051 0.000 1.034 199 S HN 0.883 9.510 8.310 0.528 0.000 0.483 200 F N 2.941 122.311 119.950 -0.966 0.000 2.588 200 F HA 0.733 nan 4.527 nan 0.000 0.310 200 F C -2.860 172.528 175.800 -0.686 0.000 1.082 200 F CA -0.975 56.515 58.000 -0.849 0.000 0.929 200 F CB 4.103 42.307 39.000 -1.327 0.000 1.254 200 F HN 0.691 8.399 8.300 -0.987 0.000 0.455 201 S N 3.412 118.555 115.700 -0.929 0.000 2.603 201 S HA 0.591 nan 4.470 nan 0.000 0.274 201 S C -2.394 171.867 174.600 -0.565 0.000 1.168 201 S CA -0.503 57.383 58.200 -0.523 0.000 0.963 201 S CB 1.596 64.596 63.200 -0.332 0.000 1.078 201 S HN 0.491 7.932 8.310 -1.448 0.000 0.477 202 S N 5.746 121.296 115.700 -0.250 0.000 2.532 202 S HA 0.926 nan 4.470 nan 0.000 0.301 202 S C -1.632 172.883 174.600 -0.141 0.000 1.083 202 S CA -1.779 56.330 58.200 -0.152 0.000 1.025 202 S CB 2.377 65.589 63.200 0.020 0.000 1.056 202 S HN 0.747 8.993 8.310 -0.108 0.000 0.494 203 K N 2.989 123.263 120.400 -0.210 0.000 2.543 203 K HA 0.325 nan 4.320 nan 0.000 0.255 203 K C -2.342 174.119 176.600 -0.231 0.000 0.934 203 K CA -0.017 56.179 56.287 -0.152 0.000 0.810 203 K CB 3.684 36.130 32.500 -0.090 0.000 1.315 203 K HN 0.702 8.806 8.250 -0.244 0.000 0.433 204 F N 0.000 119.951 119.950 0.002 0.000 2.286 204 F HA 0.000 nan 4.527 nan 0.000 0.279 204 F CA 0.000 58.001 58.000 0.001 0.000 1.383 204 F CB 0.000 39.002 39.000 0.004 0.000 1.145 204 F HN 0.000 8.723 8.300 0.205 -0.300 0.574