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 2hzs_1_C DATA FIRST_RESID 3 DATA SEQUENCE KSAVIFVERA TPATLTELKD ALSNSILSVR DPWSIDFRTY RCSIKNLPAX DATA SEQUENCE VSKLMYSITF HHHGRQTVLI KDNSAMVTTA AAADIPPALV FNGSSTGVPE DATA SEQUENCE SIDTILSSKL SNIWMQRQLI KGDAGETLIL DGLTVRLVNL FSSTGFKGLL DATA SEQUENCE IELQADEAGE FETKIAGIEG HLAEIRAKEY KTSSDSLXXX XSNEICDLAY DATA SEQUENCE QYVRALE 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.357 176.600 -0.406 0.000 0.988 3 K CA 0.000 56.058 56.287 -0.382 0.000 0.838 3 K CB 0.000 32.123 32.500 -0.628 0.000 1.064 4 S N -0.913 114.547 115.700 -0.400 0.000 2.611 4 S HA 0.881 5.338 4.470 -0.021 0.000 0.268 4 S C -1.713 172.855 174.600 -0.053 0.000 1.156 4 S CA -0.492 57.615 58.200 -0.154 0.000 0.817 4 S CB 2.034 65.213 63.200 -0.036 0.000 1.122 4 S HN 1.208 nan 8.310 nan 0.000 0.466 5 A N 0.386 123.277 122.820 0.119 0.000 2.566 5 A HA 0.739 5.047 4.320 -0.021 0.000 0.297 5 A C -1.547 176.058 177.584 0.035 0.000 1.059 5 A CA -0.706 51.401 52.037 0.115 0.000 0.691 5 A CB 1.538 20.696 19.000 0.263 0.000 1.282 5 A HN 1.365 nan 8.150 nan 0.000 0.401 6 V N 2.390 122.276 119.914 -0.047 0.000 2.448 6 V HA 0.534 4.642 4.120 -0.021 0.000 0.295 6 V C -0.903 175.132 176.094 -0.098 0.000 1.025 6 V CA -0.289 61.917 62.300 -0.157 0.000 0.859 6 V CB 1.328 32.921 31.823 -0.384 0.000 0.988 6 V HN 0.682 nan 8.190 nan 0.000 0.431 7 I N 5.559 126.082 120.570 -0.079 0.000 2.362 7 I HA 0.436 4.593 4.170 -0.021 0.000 0.289 7 I C -0.752 175.379 176.117 0.023 0.000 0.994 7 I CA -0.221 61.044 61.300 -0.057 0.000 1.158 7 I CB 1.488 39.392 38.000 -0.159 0.000 1.315 7 I HN 0.531 nan 8.210 nan 0.000 0.451 8 F N 7.779 127.658 119.950 -0.117 0.000 2.375 8 F HA 0.539 5.062 4.527 -0.006 0.000 0.361 8 F C -0.457 175.316 175.800 -0.045 0.000 1.117 8 F CA -1.207 56.727 58.000 -0.110 0.000 1.037 8 F CB 1.080 39.995 39.000 -0.142 0.000 1.192 8 F HN 0.093 nan 8.300 nan 0.000 0.452 9 V N 7.696 127.342 119.914 -0.447 0.000 2.313 9 V HA 0.069 4.177 4.120 -0.021 0.000 0.252 9 V C 1.091 176.706 176.094 -0.799 0.000 1.112 9 V CA -0.080 61.964 62.300 -0.428 0.000 0.984 9 V CB 0.330 32.048 31.823 -0.176 0.000 1.157 9 V HN 0.859 nan 8.190 nan 0.000 0.493 10 E N 4.611 124.287 120.200 -0.873 0.000 2.012 10 E HA -0.146 4.192 4.350 -0.021 0.000 0.197 10 E C 1.151 177.559 176.600 -0.319 0.000 1.007 10 E CA 1.355 57.322 56.400 -0.723 0.000 0.816 10 E CB 0.170 29.637 29.700 -0.390 0.000 0.762 10 E HN 0.492 nan 8.360 nan 0.000 0.451 11 R N 0.840 121.230 120.500 -0.184 0.000 2.309 11 R HA 0.508 4.835 4.340 -0.021 0.000 0.331 11 R C -0.613 175.667 176.300 -0.033 0.000 1.116 11 R CA 0.462 56.516 56.100 -0.076 0.000 0.970 11 R CB 0.112 30.381 30.300 -0.052 0.000 1.024 11 R HN 0.262 nan 8.270 nan 0.000 0.472 12 A N 1.303 124.142 122.820 0.031 0.000 2.511 12 A HA 0.613 4.921 4.320 -0.021 0.000 0.293 12 A C -0.621 177.092 177.584 0.215 0.000 1.098 12 A CA -0.634 51.466 52.037 0.104 0.000 0.643 12 A CB 1.555 20.621 19.000 0.110 0.000 1.302 12 A HN 0.531 nan 8.150 nan 0.000 0.446 13 T N -2.646 111.956 114.554 0.079 0.000 2.887 13 T HA 0.703 5.040 4.350 -0.021 0.000 0.292 13 T C -2.577 171.739 174.700 -0.640 0.000 1.087 13 T CA -1.641 60.290 62.100 -0.282 0.000 1.009 13 T CB 1.568 70.321 68.868 -0.192 0.000 1.203 13 T HN 0.171 nan 8.240 nan 0.000 0.518 14 P HA -0.052 nan 4.420 nan 0.000 0.219 14 P C 1.344 178.505 177.300 -0.231 0.000 1.144 14 P CA 1.401 64.048 63.100 -0.754 0.000 0.806 14 P CB -0.177 31.227 31.700 -0.493 0.000 0.771 15 A N -1.425 121.284 122.820 -0.184 0.000 1.975 15 A HA -0.081 4.227 4.320 -0.021 0.000 0.215 15 A C 2.104 179.671 177.584 -0.029 0.000 1.170 15 A CA 1.621 53.612 52.037 -0.076 0.000 0.656 15 A CB -1.636 17.323 19.000 -0.068 0.000 0.821 15 A HN 0.123 nan 8.150 nan 0.000 0.449 16 T N 0.738 115.280 114.554 -0.019 0.000 2.721 16 T HA -0.240 4.097 4.350 -0.021 0.000 0.268 16 T C 1.782 176.505 174.700 0.039 0.000 1.038 16 T CA 1.542 63.655 62.100 0.022 0.000 1.145 16 T CB -0.542 68.358 68.868 0.053 0.000 0.858 16 T HN 0.438 nan 8.240 nan 0.000 0.459 17 L N 0.592 121.852 121.223 0.062 0.000 1.971 17 L HA -0.213 4.115 4.340 -0.021 0.000 0.215 17 L C 2.606 179.503 176.870 0.045 0.000 1.072 17 L CA 1.861 56.745 54.840 0.073 0.000 0.758 17 L CB -0.827 41.295 42.059 0.104 0.000 0.889 17 L HN 0.263 nan 8.230 nan 0.000 0.433 18 T N -0.519 114.053 114.554 0.031 0.000 2.746 18 T HA -0.208 4.129 4.350 -0.021 0.000 0.267 18 T C 1.595 176.300 174.700 0.008 0.000 1.039 18 T CA 1.680 63.791 62.100 0.018 0.000 1.142 18 T CB -0.304 68.570 68.868 0.010 0.000 0.866 18 T HN 0.468 nan 8.240 nan 0.000 0.444 19 E N 0.608 120.812 120.200 0.007 0.000 2.097 19 E HA -0.146 4.192 4.350 -0.021 0.000 0.196 19 E C 2.096 178.697 176.600 0.002 0.000 1.000 19 E CA 0.983 57.386 56.400 0.005 0.000 0.804 19 E CB -0.265 29.440 29.700 0.008 0.000 0.740 19 E HN 0.247 nan 8.360 nan 0.000 0.454 20 L N 1.414 122.641 121.223 0.005 0.000 2.179 20 L HA -0.084 4.243 4.340 -0.021 0.000 0.208 20 L C 2.149 179.000 176.870 -0.033 0.000 1.096 20 L CA 1.606 56.442 54.840 -0.006 0.000 0.779 20 L CB -0.189 41.871 42.059 0.003 0.000 0.922 20 L HN -0.100 nan 8.230 nan 0.000 0.443 21 K N -0.684 119.708 120.400 -0.013 0.000 2.097 21 K HA -0.180 4.128 4.320 -0.021 0.000 0.206 21 K C 1.395 177.972 176.600 -0.039 0.000 1.049 21 K CA 1.788 58.065 56.287 -0.017 0.000 0.933 21 K CB -0.079 32.426 32.500 0.009 0.000 0.717 21 K HN 0.411 nan 8.250 nan 0.000 0.442 22 D N 0.265 120.645 120.400 -0.033 0.000 2.213 22 D HA -0.054 4.574 4.640 -0.021 0.000 0.205 22 D C 1.641 177.904 176.300 -0.063 0.000 0.961 22 D CA 0.958 54.937 54.000 -0.037 0.000 0.853 22 D CB -0.025 40.764 40.800 -0.018 0.000 0.967 22 D HN 0.314 nan 8.370 nan 0.000 0.496 23 A N 0.464 123.238 122.820 -0.076 0.000 2.225 23 A HA -0.045 4.262 4.320 -0.021 0.000 0.215 23 A C 1.919 179.311 177.584 -0.320 0.000 1.164 23 A CA 0.688 52.658 52.037 -0.111 0.000 0.710 23 A CB -0.442 18.534 19.000 -0.040 0.000 0.780 23 A HN 0.219 nan 8.150 nan 0.000 0.473 24 L N -1.803 119.266 121.223 -0.257 0.000 2.858 24 L HA 0.131 4.458 4.340 -0.021 0.000 0.251 24 L C 2.137 178.926 176.870 -0.135 0.000 1.149 24 L CA 0.488 55.163 54.840 -0.275 0.000 0.955 24 L CB 0.138 42.062 42.059 -0.225 0.000 1.289 24 L HN 0.350 nan 8.230 nan 0.000 0.542 25 S N 0.768 116.412 115.700 -0.092 0.000 2.440 25 S HA -0.218 4.240 4.470 -0.021 0.000 0.240 25 S C 1.237 175.813 174.600 -0.040 0.000 1.014 25 S CA 1.442 59.612 58.200 -0.050 0.000 0.980 25 S CB -0.328 62.852 63.200 -0.034 0.000 0.775 25 S HN 0.583 nan 8.310 nan 0.000 0.499 26 N N -0.364 118.308 118.700 -0.047 0.000 2.546 26 N HA 0.236 4.964 4.740 -0.021 0.000 0.286 26 N C -0.260 175.234 175.510 -0.026 0.000 1.259 26 N CA 0.015 53.050 53.050 -0.025 0.000 0.939 26 N CB 0.125 38.606 38.487 -0.008 0.000 1.243 26 N HN 0.200 nan 8.380 nan 0.000 0.511 27 S N -0.722 114.954 115.700 -0.040 0.000 2.391 27 S HA 0.189 4.647 4.470 -0.021 0.000 0.275 27 S C 0.355 174.936 174.600 -0.032 0.000 1.032 27 S CA -0.445 57.735 58.200 -0.034 0.000 1.421 27 S CB 0.604 63.773 63.200 -0.052 0.000 1.176 27 S HN 0.180 nan 8.310 nan 0.000 0.615 28 I N 2.118 122.667 120.570 -0.035 0.000 3.112 28 I HA 0.113 4.270 4.170 -0.021 0.000 0.284 28 I C 1.052 177.161 176.117 -0.013 0.000 1.227 28 I CA 0.355 61.641 61.300 -0.024 0.000 1.369 28 I CB 0.576 38.563 38.000 -0.021 0.000 1.376 28 I HN 0.208 nan 8.210 nan 0.000 0.608 29 L N 2.782 124.001 121.223 -0.007 0.000 2.603 29 L HA 0.205 4.532 4.340 -0.021 0.000 0.189 29 L C 0.347 177.218 176.870 0.001 0.000 1.082 29 L CA 0.702 55.540 54.840 -0.003 0.000 0.921 29 L CB 0.257 42.315 42.059 -0.002 0.000 1.694 29 L HN 0.843 nan 8.230 nan 0.000 0.491 30 S N -1.534 114.168 115.700 0.004 0.000 2.625 30 S HA 0.779 5.237 4.470 -0.021 0.000 0.271 30 S C -1.339 173.270 174.600 0.014 0.000 1.161 30 S CA -0.520 57.685 58.200 0.009 0.000 0.820 30 S CB 1.772 64.978 63.200 0.010 0.000 1.137 30 S HN -0.034 nan 8.310 nan 0.000 0.470 31 V N 1.424 121.351 119.914 0.021 0.000 2.482 31 V HA 0.569 4.676 4.120 -0.021 0.000 0.295 31 V C 0.283 176.400 176.094 0.039 0.000 1.026 31 V CA -0.635 61.684 62.300 0.032 0.000 0.856 31 V CB 1.369 33.213 31.823 0.036 0.000 1.001 31 V HN 0.953 nan 8.190 nan 0.000 0.424 32 R N 2.045 122.571 120.500 0.044 0.000 2.517 32 R HA 0.320 4.648 4.340 -0.021 0.000 0.250 32 R C -0.198 176.147 176.300 0.076 0.000 1.213 32 R CA -0.782 55.350 56.100 0.053 0.000 1.146 32 R CB 0.573 30.899 30.300 0.044 0.000 1.279 32 R HN 0.702 nan 8.270 nan 0.000 0.597 33 D N 1.511 121.965 120.400 0.091 0.000 2.449 33 D HA 0.059 4.687 4.640 -0.021 0.000 0.236 33 D C -2.083 174.301 176.300 0.139 0.000 1.149 33 D CA -0.478 53.583 54.000 0.102 0.000 0.878 33 D CB 0.509 41.375 40.800 0.110 0.000 1.198 33 D HN 0.298 nan 8.370 nan 0.000 0.446 34 P HA 0.072 nan 4.420 nan 0.000 0.270 34 P C -0.285 177.156 177.300 0.234 0.000 1.223 34 P CA -0.255 62.950 63.100 0.174 0.000 0.785 34 P CB 0.412 32.155 31.700 0.071 0.000 0.923 35 W N 0.216 121.520 121.300 0.007 0.000 2.894 35 W HA 0.800 5.444 4.660 -0.026 0.000 0.345 35 W C -1.117 175.448 176.519 0.078 0.000 1.152 35 W CA -1.107 56.240 57.345 0.004 0.000 1.089 35 W CB 0.549 29.951 29.460 -0.096 0.000 1.454 35 W HN 0.286 nan 8.180 nan 0.000 0.589 36 S N 0.755 116.546 115.700 0.152 0.000 2.618 36 S HA 0.822 5.280 4.470 -0.021 0.000 0.277 36 S C -1.583 173.191 174.600 0.291 0.000 1.138 36 S CA -0.793 57.385 58.200 -0.037 0.000 0.844 36 S CB 1.617 64.765 63.200 -0.086 0.000 1.127 36 S HN 0.580 nan 8.310 nan 0.000 0.474 37 I N 1.933 122.598 120.570 0.159 0.000 2.752 37 I HA 0.344 4.501 4.170 -0.021 0.000 0.290 37 I C -2.104 174.059 176.117 0.076 0.000 1.507 37 I CA -0.483 60.916 61.300 0.165 0.000 1.038 37 I CB 1.981 40.072 38.000 0.151 0.000 1.390 37 I HN 0.613 nan 8.210 nan 0.000 0.435 38 D N 7.041 127.448 120.400 0.012 0.000 2.256 38 D HA 0.401 5.029 4.640 -0.021 0.000 0.246 38 D C -1.348 174.936 176.300 -0.028 0.000 1.042 38 D CA 0.125 54.138 54.000 0.021 0.000 0.841 38 D CB 2.506 43.327 40.800 0.035 0.000 1.223 38 D HN 0.294 nan 8.370 nan 0.000 0.470 39 F N 2.158 122.048 119.950 -0.100 0.000 2.500 39 F HA 0.369 4.908 4.527 0.020 0.000 0.349 39 F C -0.261 175.507 175.800 -0.053 0.000 1.127 39 F CA -0.638 57.306 58.000 -0.095 0.000 0.998 39 F CB 0.879 39.828 39.000 -0.085 0.000 1.237 39 F HN 0.049 nan 8.300 nan 0.000 0.439 40 R N 2.711 123.030 120.500 -0.301 0.000 2.604 40 R HA 0.671 4.999 4.340 -0.021 0.000 0.287 40 R C -0.939 175.207 176.300 -0.257 0.000 0.970 40 R CA -0.747 55.214 56.100 -0.231 0.000 0.946 40 R CB 2.117 32.256 30.300 -0.268 0.000 1.127 40 R HN 0.543 nan 8.270 nan 0.000 0.473 41 T N 2.607 117.033 114.554 -0.212 0.000 2.840 41 T HA 0.384 4.722 4.350 -0.021 0.000 0.287 41 T C -1.371 173.166 174.700 -0.272 0.000 0.991 41 T CA -0.491 61.529 62.100 -0.134 0.000 0.964 41 T CB 0.463 69.393 68.868 0.104 0.000 0.954 41 T HN 0.293 nan 8.240 nan 0.000 0.438 42 Y N 1.613 121.837 120.300 -0.126 0.000 2.420 42 Y HA 0.642 5.013 4.550 -0.299 0.000 0.334 42 Y C 0.631 176.602 175.900 0.118 0.000 1.094 42 Y CA -1.128 56.992 58.100 0.034 0.000 1.126 42 Y CB 1.488 39.978 38.460 0.049 0.000 1.217 42 Y HN 0.351 nan 8.280 nan 0.000 0.462 43 R N 1.955 122.654 120.500 0.331 0.000 2.480 43 R HA 0.482 4.810 4.340 -0.021 0.000 0.306 43 R C -1.298 175.050 176.300 0.080 0.000 0.958 43 R CA -0.627 55.583 56.100 0.184 0.000 0.861 43 R CB 1.080 31.426 30.300 0.076 0.000 1.171 43 R HN 0.909 nan 8.270 nan 0.000 0.445 44 C N 3.087 122.305 119.300 -0.136 0.000 2.648 44 C HA 0.145 4.593 4.460 -0.021 0.000 0.419 44 C C 0.989 175.776 174.990 -0.338 0.000 1.352 44 C CA 0.084 58.731 59.018 -0.619 0.000 1.816 44 C CB 0.018 27.343 27.740 -0.692 0.000 2.598 44 C HN 0.889 nan 8.230 nan 0.000 0.598 45 S N 5.681 121.166 115.700 -0.360 0.000 2.583 45 S HA 0.238 4.695 4.470 -0.021 0.000 0.239 45 S C 0.350 174.838 174.600 -0.188 0.000 0.966 45 S CA -0.311 57.767 58.200 -0.202 0.000 0.973 45 S CB -0.454 62.658 63.200 -0.146 0.000 0.794 45 S HN 0.647 nan 8.310 nan 0.000 0.463 46 I N 1.935 122.369 120.570 -0.226 0.000 2.764 46 I HA 0.271 4.429 4.170 -0.021 0.000 0.294 46 I C 1.149 177.200 176.117 -0.111 0.000 1.045 46 I CA -0.005 61.196 61.300 -0.165 0.000 1.340 46 I CB 0.824 38.717 38.000 -0.178 0.000 1.436 46 I HN 0.104 nan 8.210 nan 0.000 0.567 47 K N 2.203 122.555 120.400 -0.081 0.000 2.350 47 K HA 0.109 4.417 4.320 -0.021 0.000 0.196 47 K C 0.892 177.464 176.600 -0.046 0.000 1.084 47 K CA 0.407 56.660 56.287 -0.057 0.000 0.967 47 K CB 0.082 32.555 32.500 -0.045 0.000 0.950 47 K HN 0.445 nan 8.250 nan 0.000 0.512 48 N N 1.344 120.017 118.700 -0.046 0.000 2.567 48 N HA -0.018 4.710 4.740 -0.021 0.000 0.195 48 N C -0.479 175.011 175.510 -0.034 0.000 1.242 48 N CA 0.148 53.178 53.050 -0.035 0.000 0.884 48 N CB -0.085 38.383 38.487 -0.032 0.000 1.007 48 N HN -0.017 nan 8.380 nan 0.000 0.450 49 L N 1.801 122.999 121.223 -0.042 0.000 2.615 49 L HA 0.091 4.418 4.340 -0.021 0.000 0.271 49 L C -1.588 175.271 176.870 -0.019 0.000 1.183 49 L CA -1.137 53.681 54.840 -0.036 0.000 0.933 49 L CB -0.324 41.706 42.059 -0.048 0.000 1.199 49 L HN 0.119 nan 8.230 nan 0.000 0.487 50 P HA 0.280 nan 4.420 nan 0.000 0.275 50 P C -0.316 176.985 177.300 0.002 0.000 1.270 50 P CA -0.201 62.897 63.100 -0.004 0.000 0.791 50 P CB 0.265 31.965 31.700 -0.001 0.000 1.089 54 S N 3.984 119.729 115.700 0.074 0.000 2.488 54 S HA 0.299 4.757 4.470 -0.021 0.000 0.278 54 S C 0.887 175.539 174.600 0.087 0.000 1.259 54 S CA -0.690 57.562 58.200 0.087 0.000 1.061 54 S CB 1.112 64.384 63.200 0.120 0.000 0.910 54 S HN 0.657 nan 8.310 nan 0.000 0.491 55 K N 1.825 122.260 120.400 0.059 0.000 2.555 55 K HA 0.131 4.438 4.320 -0.021 0.000 0.193 55 K C 0.138 176.802 176.600 0.106 0.000 1.032 55 K CA 0.374 56.682 56.287 0.034 0.000 1.004 55 K CB -0.501 31.998 32.500 -0.001 0.000 0.804 55 K HN 0.611 nan 8.250 nan 0.000 0.496 56 L N 0.863 122.147 121.223 0.102 0.000 2.325 56 L HA 0.505 4.833 4.340 -0.021 0.000 0.278 56 L C -0.261 176.568 176.870 -0.069 0.000 1.023 56 L CA -0.634 54.214 54.840 0.014 0.000 0.811 56 L CB 1.505 43.507 42.059 -0.094 0.000 1.249 56 L HN -0.044 nan 8.230 nan 0.000 0.431 57 M N 2.605 122.078 119.600 -0.211 0.000 2.326 57 M HA 0.476 4.944 4.480 -0.021 0.000 0.292 57 M C -1.907 174.109 176.300 -0.474 0.000 1.081 57 M CA -0.381 54.734 55.300 -0.309 0.000 0.919 57 M CB 2.100 34.435 32.600 -0.442 0.000 1.634 57 M HN 0.350 nan 8.290 nan 0.000 0.451 58 Y N 1.378 121.655 120.300 -0.038 0.000 2.387 58 Y HA 0.593 5.319 4.550 0.293 0.000 0.330 58 Y C 0.118 175.883 175.900 -0.225 0.000 1.133 58 Y CA -0.525 57.478 58.100 -0.162 0.000 1.152 58 Y CB 2.059 40.402 38.460 -0.195 0.000 1.215 58 Y HN 0.642 nan 8.280 nan 0.000 0.466 59 S N 3.194 118.786 115.700 -0.180 0.000 2.707 59 S HA 0.617 5.075 4.470 -0.021 0.000 0.312 59 S C -1.377 173.012 174.600 -0.353 0.000 1.116 59 S CA -0.521 57.575 58.200 -0.175 0.000 1.078 59 S CB -0.255 62.964 63.200 0.032 0.000 0.997 59 S HN 0.471 nan 8.310 nan 0.000 0.477 60 I N 4.609 124.979 120.570 -0.333 0.000 2.328 60 I HA 0.307 4.465 4.170 -0.021 0.000 0.287 60 I C 0.268 176.088 176.117 -0.494 0.000 1.012 60 I CA 0.008 61.022 61.300 -0.476 0.000 1.195 60 I CB 1.613 39.313 38.000 -0.501 0.000 1.350 60 I HN 0.434 nan 8.210 nan 0.000 0.464 61 T N 6.578 120.850 114.554 -0.469 0.000 2.743 61 T HA 0.528 4.866 4.350 -0.021 0.000 0.292 61 T C -0.262 174.104 174.700 -0.556 0.000 0.972 61 T CA -0.199 61.661 62.100 -0.401 0.000 0.967 61 T CB 0.079 68.790 68.868 -0.262 0.000 0.926 61 T HN 0.042 nan 8.240 nan 0.000 0.459 62 F N 1.800 121.598 119.950 -0.255 0.000 2.397 62 F HA 0.343 4.864 4.527 -0.010 0.000 0.331 62 F C 1.466 177.145 175.800 -0.202 0.000 1.090 62 F CA -0.806 57.108 58.000 -0.143 0.000 1.065 62 F CB 0.982 39.829 39.000 -0.255 0.000 1.184 62 F HN 0.577 nan 8.300 nan 0.000 0.499 63 H N 1.341 120.751 119.070 0.566 0.000 2.528 63 H HA 0.154 4.697 4.556 -0.021 0.000 0.256 63 H C -0.428 175.183 175.328 0.472 0.000 1.204 63 H CA -0.208 56.072 56.048 0.387 0.000 0.955 63 H CB -0.233 29.668 29.762 0.233 0.000 1.817 63 H HN 0.561 nan 8.280 nan 0.000 0.579 64 H N 0.463 119.742 119.070 0.349 0.000 2.768 64 H HA 0.122 4.666 4.556 -0.020 0.000 0.228 64 H C 0.293 175.871 175.328 0.417 0.000 1.812 64 H CA -0.247 56.013 56.048 0.352 0.000 1.273 64 H CB -0.423 29.458 29.762 0.197 0.000 1.631 64 H HN 0.519 nan 8.280 nan 0.000 0.526 65 H N -2.068 117.142 119.070 0.233 0.000 4.123 65 H HA -0.145 4.398 4.556 -0.022 0.000 0.146 65 H C 1.049 176.456 175.328 0.132 0.000 0.800 65 H CA 1.150 57.289 56.048 0.152 0.000 1.256 65 H CB -1.030 28.799 29.762 0.111 0.000 0.848 65 H HN 0.623 nan 8.280 nan 0.000 0.462 66 G N -0.175 108.779 108.800 0.256 0.000 2.702 66 G HA2 0.478 4.426 3.960 -0.021 0.000 0.295 66 G HA3 0.478 4.426 3.960 -0.021 0.000 0.295 66 G C -0.468 174.505 174.900 0.121 0.000 1.446 66 G CA -0.920 44.274 45.100 0.155 0.000 0.983 66 G HN 0.153 nan 8.290 nan 0.000 0.520 67 R N 1.919 122.474 120.500 0.091 0.000 4.874 67 R HA 0.068 4.395 4.340 -0.021 0.000 0.173 67 R C 0.645 176.947 176.300 0.003 0.000 2.034 67 R CA 0.197 56.317 56.100 0.033 0.000 1.630 67 R CB -0.758 29.578 30.300 0.061 0.000 1.372 67 R HN 0.586 nan 8.270 nan 0.000 0.843 68 Q N 0.227 120.040 119.800 0.021 0.000 2.259 68 Q HA 0.220 4.547 4.340 -0.021 0.000 0.249 68 Q C -0.556 175.461 176.000 0.028 0.000 0.914 68 Q CA 0.058 55.879 55.803 0.030 0.000 0.904 68 Q CB 1.806 30.569 28.738 0.042 0.000 1.213 68 Q HN 0.238 nan 8.270 nan 0.000 0.428 69 T N 1.577 116.131 114.554 0.000 0.000 2.881 69 T HA 0.366 4.703 4.350 -0.021 0.000 0.291 69 T C -0.693 173.993 174.700 -0.024 0.000 0.990 69 T CA -0.532 61.545 62.100 -0.038 0.000 0.976 69 T CB 1.235 70.059 68.868 -0.073 0.000 0.970 69 T HN 0.247 nan 8.240 nan 0.000 0.438 70 V N 4.746 124.654 119.914 -0.010 0.000 2.394 70 V HA 0.456 4.563 4.120 -0.021 0.000 0.282 70 V C -0.127 175.935 176.094 -0.053 0.000 1.031 70 V CA -0.792 61.508 62.300 -0.000 0.000 0.881 70 V CB 1.279 33.154 31.823 0.087 0.000 0.982 70 V HN 0.717 nan 8.190 nan 0.000 0.451 71 L N 6.006 127.185 121.223 -0.073 0.000 2.307 71 L HA 0.566 4.894 4.340 -0.021 0.000 0.282 71 L C -0.362 176.476 176.870 -0.053 0.000 1.051 71 L CA 0.124 54.898 54.840 -0.110 0.000 0.804 71 L CB 1.247 43.196 42.059 -0.184 0.000 1.197 71 L HN 0.482 nan 8.230 nan 0.000 0.431 72 I N 4.251 124.818 120.570 -0.006 0.000 2.478 72 I HA 0.425 4.583 4.170 -0.021 0.000 0.287 72 I C -0.640 175.543 176.117 0.109 0.000 1.042 72 I CA -0.662 60.686 61.300 0.079 0.000 1.067 72 I CB 1.886 40.001 38.000 0.192 0.000 1.233 72 I HN 0.536 nan 8.210 nan 0.000 0.431 73 K N 6.247 126.686 120.400 0.066 0.000 2.550 73 K HA 0.230 4.538 4.320 -0.021 0.000 0.252 73 K C -1.186 175.460 176.600 0.077 0.000 0.943 73 K CA -0.446 55.889 56.287 0.079 0.000 0.806 73 K CB 1.467 33.974 32.500 0.010 0.000 1.289 73 K HN 0.571 nan 8.250 nan 0.000 0.435 74 D N 3.429 123.896 120.400 0.113 0.000 2.735 74 D HA -0.185 4.442 4.640 -0.021 0.000 0.235 74 D C -0.688 175.636 176.300 0.040 0.000 1.175 74 D CA 1.419 55.470 54.000 0.085 0.000 0.683 74 D CB -0.992 39.847 40.800 0.065 0.000 1.008 74 D HN 0.908 nan 8.370 nan 0.000 0.416 75 N N -1.244 117.477 118.700 0.034 0.000 2.693 75 N HA -0.229 4.499 4.740 -0.021 0.000 0.249 75 N C -0.997 174.423 175.510 -0.150 0.000 1.119 75 N CA 1.669 54.654 53.050 -0.110 0.000 0.717 75 N CB -0.483 37.952 38.487 -0.086 0.000 1.071 75 N HN 0.334 nan 8.380 nan 0.000 0.555 76 S N -1.001 114.650 115.700 -0.083 0.000 2.548 76 S HA 0.888 5.346 4.470 -0.021 0.000 0.286 76 S C -0.431 174.134 174.600 -0.059 0.000 1.098 76 S CA -0.274 57.880 58.200 -0.076 0.000 0.930 76 S CB 2.333 65.507 63.200 -0.042 0.000 1.070 76 S HN 0.392 nan 8.310 nan 0.000 0.480 77 A N 2.549 125.332 122.820 -0.061 0.000 2.401 77 A HA 0.862 5.170 4.320 -0.021 0.000 0.310 77 A C -0.950 176.608 177.584 -0.043 0.000 1.075 77 A CA -0.639 51.373 52.037 -0.040 0.000 0.746 77 A CB 1.447 20.431 19.000 -0.026 0.000 1.277 77 A HN 0.814 nan 8.150 nan 0.000 0.425 78 M N 3.261 122.833 119.600 -0.047 0.000 2.197 78 M HA 0.507 4.975 4.480 -0.021 0.000 0.301 78 M C -1.853 174.420 176.300 -0.044 0.000 0.987 78 M CA -0.556 54.713 55.300 -0.052 0.000 0.921 78 M CB 1.398 33.953 32.600 -0.074 0.000 1.569 78 M HN 0.407 nan 8.290 nan 0.000 0.431 79 V N 4.371 124.264 119.914 -0.034 0.000 2.432 79 V HA 0.543 4.650 4.120 -0.021 0.000 0.275 79 V C 0.382 176.457 176.094 -0.031 0.000 1.043 79 V CA -0.265 62.020 62.300 -0.025 0.000 0.925 79 V CB 1.163 32.972 31.823 -0.024 0.000 0.985 79 V HN 0.935 nan 8.190 nan 0.000 0.466 80 T N 0.942 115.478 114.554 -0.030 0.000 2.916 80 T HA 0.741 5.079 4.350 -0.021 0.000 0.292 80 T C -0.473 174.215 174.700 -0.020 0.000 1.064 80 T CA -0.680 61.401 62.100 -0.032 0.000 1.011 80 T CB 2.179 71.018 68.868 -0.049 0.000 1.152 80 T HN 0.649 nan 8.240 nan 0.000 0.510 81 T N -0.676 113.868 114.554 -0.015 0.000 2.909 81 T HA 0.667 5.005 4.350 -0.021 0.000 0.299 81 T C 0.247 174.946 174.700 -0.002 0.000 1.073 81 T CA -0.100 61.997 62.100 -0.004 0.000 0.999 81 T CB 1.317 70.187 68.868 0.003 0.000 1.098 81 T HN 1.087 nan 8.240 nan 0.000 0.477 82 A N 2.187 125.010 122.820 0.006 0.000 2.431 82 A HA 0.735 5.042 4.320 -0.021 0.000 0.239 82 A C 0.952 178.548 177.584 0.020 0.000 1.230 82 A CA 0.220 52.263 52.037 0.010 0.000 0.928 82 A CB -0.059 18.949 19.000 0.012 0.000 1.006 82 A HN 1.091 nan 8.150 nan 0.000 0.520 83 A N 0.253 123.088 122.820 0.025 0.000 2.302 83 A HA 0.610 4.918 4.320 -0.021 0.000 0.295 83 A C 1.351 178.950 177.584 0.026 0.000 1.235 83 A CA 0.241 52.297 52.037 0.032 0.000 0.876 83 A CB 0.220 19.245 19.000 0.042 0.000 1.133 83 A HN 1.033 nan 8.150 nan 0.000 0.533 84 A N 2.870 125.705 122.820 0.025 0.000 2.024 84 A HA 0.096 4.404 4.320 -0.021 0.000 0.220 84 A C 2.199 179.798 177.584 0.025 0.000 1.164 84 A CA 2.085 54.135 52.037 0.022 0.000 0.643 84 A CB -0.514 18.498 19.000 0.021 0.000 0.806 84 A HN 1.594 nan 8.150 nan 0.000 0.451 85 A N -0.510 122.328 122.820 0.029 0.000 2.067 85 A HA -0.074 4.233 4.320 -0.021 0.000 0.219 85 A C 1.376 178.976 177.584 0.027 0.000 1.158 85 A CA 1.540 53.596 52.037 0.030 0.000 0.661 85 A CB -0.266 18.757 19.000 0.037 0.000 0.801 85 A HN 0.411 nan 8.150 nan 0.000 0.452 86 D N -0.362 120.053 120.400 0.025 0.000 2.339 86 D HA 0.167 4.795 4.640 -0.021 0.000 0.217 86 D C 0.280 176.588 176.300 0.014 0.000 1.050 86 D CA 0.018 54.029 54.000 0.019 0.000 0.856 86 D CB -0.017 40.794 40.800 0.018 0.000 0.922 86 D HN 0.454 nan 8.370 nan 0.000 0.518 87 I N 2.331 122.910 120.570 0.016 0.000 2.598 87 I HA 0.058 4.216 4.170 -0.021 0.000 0.284 87 I C -1.969 174.158 176.117 0.018 0.000 1.140 87 I CA -1.546 59.763 61.300 0.015 0.000 1.420 87 I CB 0.180 38.191 38.000 0.018 0.000 1.387 87 I HN -0.372 nan 8.210 nan 0.000 0.553 88 P HA 0.046 nan 4.420 nan 0.000 0.263 88 P C -1.958 175.361 177.300 0.031 0.000 1.195 88 P CA -0.758 62.353 63.100 0.018 0.000 0.762 88 P CB 0.184 31.893 31.700 0.015 0.000 0.799 89 P HA -0.305 nan 4.420 nan 0.000 0.218 89 P C 1.240 178.591 177.300 0.084 0.000 1.154 89 P CA 2.085 65.213 63.100 0.047 0.000 0.872 89 P CB -0.183 31.531 31.700 0.024 0.000 0.790 90 A N -1.043 121.822 122.820 0.075 0.000 1.972 90 A HA -0.168 4.140 4.320 -0.021 0.000 0.219 90 A C 2.192 179.854 177.584 0.130 0.000 1.169 90 A CA 1.382 53.492 52.037 0.123 0.000 0.635 90 A CB -1.562 17.487 19.000 0.082 0.000 0.810 90 A HN 0.144 nan 8.150 nan 0.000 0.446 91 L N -0.659 120.608 121.223 0.074 0.000 2.141 91 L HA -0.123 4.205 4.340 -0.021 0.000 0.209 91 L C 2.394 179.288 176.870 0.040 0.000 1.094 91 L CA 0.743 55.610 54.840 0.045 0.000 0.763 91 L CB -0.352 41.721 42.059 0.024 0.000 0.908 91 L HN 0.256 nan 8.230 nan 0.000 0.437 92 V N -0.710 119.242 119.914 0.063 0.000 2.453 92 V HA -0.266 3.841 4.120 -0.021 0.000 0.247 92 V C 2.167 178.302 176.094 0.068 0.000 1.048 92 V CA 1.486 63.819 62.300 0.055 0.000 1.049 92 V CB -0.514 31.349 31.823 0.066 0.000 0.672 92 V HN 0.351 nan 8.190 nan 0.000 0.457 93 F N 3.312 123.261 119.950 -0.001 0.000 2.146 93 F HA -0.168 4.346 4.527 -0.021 0.000 0.298 93 F C 2.157 177.956 175.800 -0.002 0.000 1.096 93 F CA 1.850 59.849 58.000 -0.001 0.000 1.275 93 F CB -0.404 38.595 39.000 -0.002 0.000 1.008 93 F HN 0.418 nan 8.300 nan 0.000 0.480 94 N N -0.019 118.472 118.700 -0.348 0.000 2.383 94 N HA 0.085 4.813 4.740 -0.021 0.000 0.192 94 N C 1.479 176.851 175.510 -0.230 0.000 1.141 94 N CA 0.927 53.743 53.050 -0.391 0.000 0.851 94 N CB -0.366 38.046 38.487 -0.126 0.000 0.976 94 N HN 0.454 nan 8.380 nan 0.000 0.465 95 G N -0.029 108.663 108.800 -0.179 0.000 2.155 95 G HA2 -0.346 3.601 3.960 -0.021 0.000 0.257 95 G HA3 -0.346 3.601 3.960 -0.021 0.000 0.257 95 G C 0.930 175.792 174.900 -0.064 0.000 0.983 95 G CA 0.622 45.657 45.100 -0.109 0.000 0.676 95 G HN 0.404 nan 8.290 nan 0.000 0.528 96 S N -0.822 114.849 115.700 -0.048 0.000 2.382 96 S HA 0.147 4.604 4.470 -0.021 0.000 0.228 96 S C 1.507 176.094 174.600 -0.022 0.000 1.027 96 S CA 1.335 59.518 58.200 -0.029 0.000 0.991 96 S CB 0.043 63.234 63.200 -0.016 0.000 0.823 96 S HN 1.020 nan 8.310 nan 0.000 0.469 97 S N 0.382 116.072 115.700 -0.017 0.000 2.593 97 S HA 0.355 4.812 4.470 -0.021 0.000 0.297 97 S C 1.114 175.707 174.600 -0.013 0.000 1.112 97 S CA -0.293 57.901 58.200 -0.011 0.000 1.043 97 S CB 1.521 64.720 63.200 -0.001 0.000 1.054 97 S HN 0.372 nan 8.310 nan 0.000 0.516 98 T N 0.242 114.790 114.554 -0.009 0.000 3.081 98 T HA 0.322 4.659 4.350 -0.021 0.000 0.255 98 T C 1.480 176.179 174.700 -0.002 0.000 1.113 98 T CA 0.736 62.830 62.100 -0.009 0.000 1.082 98 T CB -0.331 68.533 68.868 -0.007 0.000 0.939 98 T HN 1.657 nan 8.240 nan 0.000 0.506 99 G N 0.667 109.469 108.800 0.003 0.000 2.176 99 G HA2 -0.230 3.718 3.960 -0.021 0.000 0.253 99 G HA3 -0.230 3.718 3.960 -0.021 0.000 0.253 99 G C 0.185 175.091 174.900 0.010 0.000 0.979 99 G CA -0.009 45.097 45.100 0.010 0.000 0.641 99 G HN 0.882 nan 8.290 nan 0.000 0.530 100 V N 2.770 122.688 119.914 0.006 0.000 2.313 100 V HA 0.411 4.518 4.120 -0.021 0.000 0.262 100 V C -1.203 174.894 176.094 0.005 0.000 1.011 100 V CA -0.874 61.430 62.300 0.007 0.000 0.858 100 V CB 1.100 32.927 31.823 0.006 0.000 1.104 100 V HN 0.369 nan 8.190 nan 0.000 0.456 101 P HA 0.561 nan 4.420 nan 0.000 0.278 101 P C -0.609 176.694 177.300 0.005 0.000 1.266 101 P CA -0.250 62.852 63.100 0.003 0.000 0.807 101 P CB 1.758 33.459 31.700 0.002 0.000 1.094 102 E N -1.230 118.970 120.200 0.001 0.000 2.446 102 E HA 0.451 4.789 4.350 -0.021 0.000 0.267 102 E C -0.849 175.749 176.600 -0.002 0.000 0.955 102 E CA -1.066 55.336 56.400 0.004 0.000 0.842 102 E CB 0.617 30.320 29.700 0.004 0.000 1.504 102 E HN 0.226 nan 8.360 nan 0.000 0.438 103 S N -0.113 115.587 115.700 0.001 0.000 2.564 103 S HA 0.060 4.518 4.470 -0.021 0.000 0.278 103 S C 0.915 175.500 174.600 -0.025 0.000 1.333 103 S CA -0.502 57.693 58.200 -0.008 0.000 1.048 103 S CB 0.448 63.650 63.200 0.004 0.000 0.900 103 S HN 0.592 nan 8.310 nan 0.000 0.505 104 I N 3.762 124.304 120.570 -0.047 0.000 2.361 104 I HA -0.108 4.049 4.170 -0.021 0.000 0.251 104 I C 1.582 177.642 176.117 -0.095 0.000 1.133 104 I CA 1.777 63.026 61.300 -0.084 0.000 1.413 104 I CB -0.359 37.571 38.000 -0.117 0.000 1.073 104 I HN 0.706 nan 8.210 nan 0.000 0.424 105 D N -0.209 120.164 120.400 -0.045 0.000 2.117 105 D HA -0.139 4.489 4.640 -0.021 0.000 0.198 105 D C 2.096 178.421 176.300 0.041 0.000 0.982 105 D CA 1.845 55.862 54.000 0.027 0.000 0.828 105 D CB -0.251 40.605 40.800 0.092 0.000 0.967 105 D HN 0.354 nan 8.370 nan 0.000 0.464 106 T N 1.581 116.147 114.554 0.021 0.000 2.708 106 T HA -0.087 4.250 4.350 -0.021 0.000 0.266 106 T C 2.261 176.969 174.700 0.013 0.000 1.037 106 T CA 0.559 62.674 62.100 0.025 0.000 1.146 106 T CB -0.161 68.717 68.868 0.016 0.000 0.865 106 T HN 0.157 nan 8.240 nan 0.000 0.435 107 I N 0.709 121.271 120.570 -0.013 0.000 2.163 107 I HA -0.161 3.997 4.170 -0.021 0.000 0.243 107 I C 2.340 178.441 176.117 -0.026 0.000 1.085 107 I CA 1.268 62.554 61.300 -0.023 0.000 1.347 107 I CB -0.451 37.523 38.000 -0.044 0.000 1.044 107 I HN 0.210 nan 8.210 nan 0.000 0.408 108 L N 0.462 121.643 121.223 -0.070 0.000 2.012 108 L HA -0.237 4.091 4.340 -0.021 0.000 0.210 108 L C 2.813 179.711 176.870 0.047 0.000 1.073 108 L CA 1.991 56.773 54.840 -0.098 0.000 0.748 108 L CB -0.623 41.215 42.059 -0.368 0.000 0.891 108 L HN 0.391 nan 8.230 nan 0.000 0.431 109 S N -1.483 114.275 115.700 0.096 0.000 2.436 109 S HA -0.097 4.360 4.470 -0.021 0.000 0.228 109 S C 1.951 176.598 174.600 0.079 0.000 1.014 109 S CA 0.864 59.140 58.200 0.127 0.000 0.950 109 S CB -0.144 63.134 63.200 0.128 0.000 0.784 109 S HN 0.508 nan 8.310 nan 0.000 0.504 110 S N 0.337 116.069 115.700 0.052 0.000 2.497 110 S HA 0.354 4.811 4.470 -0.021 0.000 0.221 110 S C 1.563 176.182 174.600 0.032 0.000 1.037 110 S CA -0.426 57.797 58.200 0.038 0.000 0.920 110 S CB 0.043 63.259 63.200 0.027 0.000 0.800 110 S HN 0.277 nan 8.310 nan 0.000 0.505 111 K N 0.796 121.214 120.400 0.030 0.000 2.399 111 K HA 0.460 4.768 4.320 -0.021 0.000 0.196 111 K C 0.767 177.390 176.600 0.039 0.000 1.103 111 K CA 0.291 56.593 56.287 0.026 0.000 0.986 111 K CB 0.347 32.855 32.500 0.014 0.000 0.952 111 K HN 0.373 nan 8.250 nan 0.000 0.541 112 L N 1.454 122.713 121.223 0.060 0.000 3.168 112 L HA 0.148 4.476 4.340 -0.021 0.000 0.277 112 L C 1.352 178.303 176.870 0.136 0.000 1.245 112 L CA 0.002 54.904 54.840 0.104 0.000 1.035 112 L CB 0.436 42.587 42.059 0.152 0.000 1.399 112 L HN -0.054 nan 8.230 nan 0.000 0.580 113 S N 0.309 116.071 115.700 0.103 0.000 2.419 113 S HA -0.203 4.254 4.470 -0.021 0.000 0.235 113 S C 1.784 176.428 174.600 0.074 0.000 1.019 113 S CA 1.520 59.788 58.200 0.113 0.000 0.982 113 S CB -0.521 62.730 63.200 0.085 0.000 0.789 113 S HN 0.687 nan 8.310 nan 0.000 0.490 114 N N 2.521 121.242 118.700 0.035 0.000 2.188 114 N HA -0.066 4.661 4.740 -0.021 0.000 0.184 114 N C 1.701 177.174 175.510 -0.061 0.000 1.018 114 N CA 1.459 54.505 53.050 -0.007 0.000 0.858 114 N CB -0.593 37.886 38.487 -0.013 0.000 0.989 114 N HN 0.548 nan 8.380 nan 0.000 0.426 115 I N -1.790 118.729 120.570 -0.085 0.000 2.480 115 I HA 0.043 4.200 4.170 -0.021 0.000 0.251 115 I C 0.133 175.932 176.117 -0.530 0.000 1.124 115 I CA 0.431 61.550 61.300 -0.301 0.000 1.444 115 I CB -0.058 37.773 38.000 -0.283 0.000 1.098 115 I HN -0.002 nan 8.210 nan 0.000 0.428 116 W N 1.147 122.444 121.300 -0.006 0.000 2.600 116 W HA 0.571 5.182 4.660 -0.082 0.000 0.325 116 W C -0.612 175.982 176.519 0.126 0.000 1.034 116 W CA -0.458 56.907 57.345 0.032 0.000 1.226 116 W CB 1.057 30.470 29.460 -0.079 0.000 1.379 116 W HN -0.274 nan 8.180 nan 0.000 0.466 117 M N 2.537 122.347 119.600 0.351 0.000 2.243 117 M HA 0.266 4.734 4.480 -0.021 0.000 0.324 117 M C -0.138 176.292 176.300 0.217 0.000 1.031 117 M CA -0.877 54.566 55.300 0.239 0.000 0.949 117 M CB 1.968 34.631 32.600 0.106 0.000 1.615 117 M HN 0.410 nan 8.290 nan 0.000 0.430 118 Q N 2.938 122.785 119.800 0.078 0.000 2.281 118 Q HA 0.130 4.457 4.340 -0.021 0.000 0.267 118 Q C 0.413 176.335 176.000 -0.129 0.000 1.053 118 Q CA 0.068 55.718 55.803 -0.255 0.000 0.905 118 Q CB 0.829 29.386 28.738 -0.302 0.000 1.195 118 Q HN 0.637 nan 8.270 nan 0.000 0.398 119 R N 2.330 122.750 120.500 -0.133 0.000 2.087 119 R HA 0.092 4.419 4.340 -0.021 0.000 0.216 119 R C 0.365 176.640 176.300 -0.042 0.000 1.114 119 R CA 0.806 56.877 56.100 -0.048 0.000 1.002 119 R CB 0.137 30.432 30.300 -0.008 0.000 0.903 119 R HN 0.691 nan 8.270 nan 0.000 0.445 120 Q N -0.213 119.551 119.800 -0.059 0.000 2.456 120 Q HA 0.502 4.829 4.340 -0.021 0.000 0.283 120 Q C -1.760 174.222 176.000 -0.030 0.000 1.084 120 Q CA -0.569 55.227 55.803 -0.012 0.000 0.801 120 Q CB 2.252 31.021 28.738 0.051 0.000 1.434 120 Q HN 0.084 nan 8.270 nan 0.000 0.419 121 L N 4.159 125.386 121.223 0.007 0.000 2.518 121 L HA 0.472 4.800 4.340 -0.021 0.000 0.262 121 L C -1.725 175.179 176.870 0.056 0.000 0.982 121 L CA -0.592 54.256 54.840 0.013 0.000 0.873 121 L CB 1.282 43.331 42.059 -0.017 0.000 1.198 121 L HN 0.671 nan 8.230 nan 0.000 0.427 122 I N 4.387 125.018 120.570 0.102 0.000 2.353 122 I HA 0.342 4.500 4.170 -0.021 0.000 0.293 122 I C -0.154 176.012 176.117 0.081 0.000 0.992 122 I CA 0.031 61.374 61.300 0.072 0.000 1.268 122 I CB 1.513 39.516 38.000 0.005 0.000 1.387 122 I HN 0.394 nan 8.210 nan 0.000 0.478 123 K N 3.935 124.381 120.400 0.077 0.000 2.316 123 K HA 0.784 5.091 4.320 -0.021 0.000 0.251 123 K C -0.345 176.298 176.600 0.072 0.000 0.934 123 K CA -0.892 55.436 56.287 0.069 0.000 0.802 123 K CB 2.219 34.754 32.500 0.058 0.000 1.171 123 K HN 0.766 nan 8.250 nan 0.000 0.426 124 G N 2.431 111.235 108.800 0.006 0.000 2.728 124 G HA2 0.288 4.235 3.960 -0.021 0.000 0.296 124 G HA3 0.288 4.235 3.960 -0.021 0.000 0.296 124 G C -1.029 173.778 174.900 -0.156 0.000 1.401 124 G CA -0.453 44.612 45.100 -0.059 0.000 1.007 124 G HN 0.485 nan 8.290 nan 0.000 0.527 125 D N 1.426 121.771 120.400 -0.091 0.000 2.384 125 D HA 0.499 5.127 4.640 -0.021 0.000 0.250 125 D C 0.940 177.147 176.300 -0.155 0.000 1.029 125 D CA 0.156 54.071 54.000 -0.142 0.000 0.990 125 D CB 1.902 42.642 40.800 -0.099 0.000 1.175 125 D HN 0.801 nan 8.370 nan 0.000 0.532 126 A N 0.367 123.098 122.820 -0.149 0.000 2.596 126 A HA -0.068 4.239 4.320 -0.021 0.000 0.300 126 A C 0.941 178.450 177.584 -0.124 0.000 1.495 126 A CA 0.910 52.886 52.037 -0.103 0.000 0.769 126 A CB -1.962 17.007 19.000 -0.051 0.000 1.047 126 A HN 0.651 nan 8.150 nan 0.000 0.436 127 G N -0.953 107.654 108.800 -0.321 0.000 2.667 127 G HA2 0.464 4.411 3.960 -0.021 0.000 0.250 127 G HA3 0.464 4.411 3.960 -0.021 0.000 0.250 127 G C -0.111 174.850 174.900 0.102 0.000 1.212 127 G CA -0.157 44.721 45.100 -0.371 0.000 0.874 127 G HN 0.679 nan 8.290 nan 0.000 0.561 128 E N -0.660 119.753 120.200 0.355 0.000 2.199 128 E HA 0.352 4.689 4.350 -0.021 0.000 0.269 128 E C -0.827 175.985 176.600 0.354 0.000 0.899 128 E CA -0.470 56.119 56.400 0.315 0.000 0.772 128 E CB 1.839 31.648 29.700 0.182 0.000 1.155 128 E HN 0.288 nan 8.360 nan 0.000 0.408 129 T N 3.871 118.559 114.554 0.222 0.000 2.910 129 T HA 0.313 4.650 4.350 -0.021 0.000 0.323 129 T C -0.066 174.668 174.700 0.056 0.000 1.091 129 T CA -0.464 61.690 62.100 0.090 0.000 0.960 129 T CB -0.154 68.743 68.868 0.048 0.000 1.024 129 T HN 0.185 nan 8.240 nan 0.000 0.509 130 L N 4.324 125.572 121.223 0.041 0.000 2.275 130 L HA 0.546 4.874 4.340 -0.021 0.000 0.288 130 L C 0.014 176.885 176.870 0.002 0.000 1.046 130 L CA -0.775 54.078 54.840 0.022 0.000 0.805 130 L CB 1.001 43.071 42.059 0.017 0.000 1.193 130 L HN 0.487 nan 8.230 nan 0.000 0.426 131 I N 4.804 125.375 120.570 0.001 0.000 2.307 131 I HA 0.314 4.472 4.170 -0.021 0.000 0.289 131 I C 0.227 176.339 176.117 -0.008 0.000 1.021 131 I CA -0.157 61.141 61.300 -0.003 0.000 1.224 131 I CB 0.901 38.902 38.000 0.001 0.000 1.376 131 I HN 0.517 nan 8.210 nan 0.000 0.470 132 L N 3.550 124.766 121.223 -0.012 0.000 2.849 132 L HA 0.455 4.782 4.340 -0.021 0.000 0.230 132 L C 0.264 177.129 176.870 -0.010 0.000 1.589 132 L CA -0.862 53.969 54.840 -0.015 0.000 1.664 132 L CB 0.321 42.364 42.059 -0.025 0.000 2.392 132 L HN 0.382 nan 8.230 nan 0.000 0.586 133 D N 0.243 120.637 120.400 -0.011 0.000 2.441 133 D HA 0.221 4.849 4.640 -0.021 0.000 0.243 133 D C 1.007 177.306 176.300 -0.002 0.000 1.257 133 D CA 1.082 55.079 54.000 -0.006 0.000 1.027 133 D CB -0.063 40.733 40.800 -0.007 0.000 1.084 133 D HN 0.691 nan 8.370 nan 0.000 0.514 134 G N 3.108 111.911 108.800 0.005 0.000 2.270 134 G HA2 -0.309 3.639 3.960 -0.021 0.000 0.268 134 G HA3 -0.309 3.639 3.960 -0.021 0.000 0.268 134 G C 0.328 175.244 174.900 0.027 0.000 0.982 134 G CA 0.734 45.843 45.100 0.017 0.000 0.628 134 G HN 0.552 nan 8.290 nan 0.000 0.544 135 L N 2.350 123.578 121.223 0.009 0.000 2.276 135 L HA 0.727 5.055 4.340 -0.021 0.000 0.286 135 L C 0.186 177.056 176.870 0.000 0.000 1.024 135 L CA -0.371 54.473 54.840 0.007 0.000 0.826 135 L CB 1.415 43.441 42.059 -0.055 0.000 1.211 135 L HN 0.043 nan 8.230 nan 0.000 0.422 136 T N 4.779 119.343 114.554 0.016 0.000 2.771 136 T HA 0.420 4.757 4.350 -0.021 0.000 0.291 136 T C -0.571 174.121 174.700 -0.013 0.000 0.954 136 T CA -0.171 61.925 62.100 -0.005 0.000 1.045 136 T CB 1.258 70.117 68.868 -0.014 0.000 0.917 136 T HN 0.470 nan 8.240 nan 0.000 0.484 137 V N 5.603 125.504 119.914 -0.021 0.000 2.378 137 V HA 0.556 4.664 4.120 -0.021 0.000 0.288 137 V C -0.489 175.600 176.094 -0.008 0.000 1.016 137 V CA -0.865 61.425 62.300 -0.017 0.000 0.840 137 V CB 1.129 32.943 31.823 -0.015 0.000 0.994 137 V HN 0.781 nan 8.190 nan 0.000 0.431 138 R N 5.723 126.205 120.500 -0.030 0.000 2.407 138 R HA 0.747 5.074 4.340 -0.021 0.000 0.303 138 R C -1.302 175.162 176.300 0.274 0.000 0.981 138 R CA -0.548 55.562 56.100 0.017 0.000 0.905 138 R CB 1.773 31.774 30.300 -0.499 0.000 1.099 138 R HN 0.683 nan 8.270 nan 0.000 0.459 139 L N 2.710 124.208 121.223 0.458 0.000 2.386 139 L HA 0.728 5.056 4.340 -0.021 0.000 0.271 139 L C -1.049 176.062 176.870 0.402 0.000 0.993 139 L CA -0.969 54.097 54.840 0.377 0.000 0.819 139 L CB 2.223 44.407 42.059 0.209 0.000 1.294 139 L HN 0.305 nan 8.230 nan 0.000 0.414 140 V N 2.328 122.405 119.914 0.272 0.000 3.000 140 V HA 0.440 4.547 4.120 -0.021 0.000 0.300 140 V C -1.441 174.708 176.094 0.091 0.000 1.251 140 V CA -0.609 61.732 62.300 0.069 0.000 0.972 140 V CB 2.720 34.380 31.823 -0.273 0.000 1.065 140 V HN 0.772 nan 8.190 nan 0.000 0.431 141 N N 5.369 124.144 118.700 0.125 0.000 2.419 141 N HA 0.480 5.208 4.740 -0.021 0.000 0.264 141 N C -0.743 174.761 175.510 -0.010 0.000 1.031 141 N CA -0.134 53.003 53.050 0.145 0.000 0.951 141 N CB 1.619 40.393 38.487 0.478 0.000 1.101 141 N HN 0.586 nan 8.380 nan 0.000 0.488 142 L N 3.005 124.050 121.223 -0.297 0.000 2.305 142 L HA 0.455 4.783 4.340 -0.021 0.000 0.281 142 L C -0.371 176.195 176.870 -0.507 0.000 1.085 142 L CA -0.327 54.355 54.840 -0.263 0.000 0.813 142 L CB 0.234 42.141 42.059 -0.252 0.000 1.157 142 L HN 0.292 nan 8.230 nan 0.000 0.436 143 F N 0.904 120.811 119.950 -0.071 0.000 2.546 143 F HA 0.474 4.987 4.527 -0.023 0.000 0.320 143 F C 0.459 176.247 175.800 -0.020 0.000 1.076 143 F CA -0.372 57.615 58.000 -0.022 0.000 0.928 143 F CB 2.267 41.295 39.000 0.047 0.000 1.189 143 F HN 0.386 nan 8.300 nan 0.000 0.465 144 S N -0.033 115.770 115.700 0.172 0.000 2.767 144 S HA 0.332 4.790 4.470 -0.021 0.000 0.300 144 S C 0.975 175.647 174.600 0.121 0.000 1.123 144 S CA -0.024 58.238 58.200 0.103 0.000 0.992 144 S CB 1.141 64.373 63.200 0.054 0.000 1.138 144 S HN 0.702 nan 8.310 nan 0.000 0.550 145 S N 0.310 116.056 115.700 0.076 0.000 2.537 145 S HA -0.067 4.390 4.470 -0.021 0.000 0.240 145 S C 1.469 176.110 174.600 0.069 0.000 0.981 145 S CA 1.452 59.690 58.200 0.062 0.000 0.948 145 S CB -1.034 62.189 63.200 0.038 0.000 0.759 145 S HN 0.870 nan 8.310 nan 0.000 0.531 146 T N -2.406 112.200 114.554 0.087 0.000 3.044 146 T HA 0.598 4.936 4.350 -0.021 0.000 0.237 146 T C 0.967 175.744 174.700 0.128 0.000 1.001 146 T CA 0.491 62.643 62.100 0.087 0.000 1.160 146 T CB 0.005 68.916 68.868 0.071 0.000 0.889 146 T HN 0.650 nan 8.240 nan 0.000 0.442 147 G N 0.423 109.330 108.800 0.180 0.000 2.570 147 G HA2 0.458 4.406 3.960 -0.021 0.000 0.310 147 G HA3 0.458 4.406 3.960 -0.021 0.000 0.310 147 G C -1.725 173.389 174.900 0.357 0.000 1.266 147 G CA -0.957 44.312 45.100 0.282 0.000 0.825 147 G HN 0.270 nan 8.290 nan 0.000 0.483 148 F N 1.017 121.056 119.950 0.148 0.000 2.602 148 F HA 0.426 4.945 4.527 -0.014 0.000 0.367 148 F C 1.512 177.200 175.800 -0.187 0.000 1.126 148 F CA 0.270 58.106 58.000 -0.274 0.000 1.321 148 F CB 1.343 40.220 39.000 -0.206 0.000 1.094 148 F HN 0.327 nan 8.300 nan 0.000 0.594 149 K N 2.882 122.786 120.400 -0.827 0.000 2.425 149 K HA 0.355 4.663 4.320 -0.021 0.000 0.201 149 K C 0.334 176.636 176.600 -0.497 0.000 1.128 149 K CA 0.829 56.850 56.287 -0.443 0.000 1.000 149 K CB 0.249 32.581 32.500 -0.280 0.000 0.961 149 K HN 0.934 nan 8.250 nan 0.000 0.555 150 G N 0.808 108.818 108.800 -1.318 0.000 2.325 150 G HA2 0.064 4.011 3.960 -0.021 0.000 0.285 150 G HA3 0.064 4.011 3.960 -0.021 0.000 0.285 150 G C -2.238 172.312 174.900 -0.584 0.000 1.303 150 G CA -0.535 44.089 45.100 -0.792 0.000 0.970 150 G HN 0.085 nan 8.290 nan 0.000 0.490 151 L N -0.228 120.923 121.223 -0.120 0.000 2.346 151 L HA 0.954 5.281 4.340 -0.021 0.000 0.274 151 L C -0.691 176.279 176.870 0.166 0.000 1.007 151 L CA -0.938 53.933 54.840 0.053 0.000 0.818 151 L CB 1.649 43.761 42.059 0.088 0.000 1.284 151 L HN 0.831 nan 8.230 nan 0.000 0.424 152 L N 5.309 126.633 121.223 0.168 0.000 2.385 152 L HA 0.617 4.944 4.340 -0.021 0.000 0.273 152 L C -1.322 175.655 176.870 0.179 0.000 0.990 152 L CA -0.571 54.381 54.840 0.187 0.000 0.821 152 L CB 1.602 43.760 42.059 0.165 0.000 1.279 152 L HN 0.506 nan 8.230 nan 0.000 0.412 153 I N 3.896 124.522 120.570 0.094 0.000 2.355 153 I HA 0.385 4.542 4.170 -0.021 0.000 0.288 153 I C -0.209 175.923 176.117 0.024 0.000 0.999 153 I CA -0.352 60.992 61.300 0.073 0.000 1.163 153 I CB 1.423 39.421 38.000 -0.003 0.000 1.316 153 I HN 0.665 nan 8.210 nan 0.000 0.454 154 E N 6.890 127.121 120.200 0.052 0.000 2.134 154 E HA 0.504 4.841 4.350 -0.021 0.000 0.278 154 E C -1.338 175.257 176.600 -0.009 0.000 0.959 154 E CA -0.584 55.807 56.400 -0.015 0.000 0.783 154 E CB 1.454 31.108 29.700 -0.076 0.000 1.095 154 E HN 0.517 nan 8.360 nan 0.000 0.399 155 L N 4.736 125.984 121.223 0.042 0.000 2.295 155 L HA 0.357 4.685 4.340 -0.021 0.000 0.281 155 L C -0.248 176.735 176.870 0.188 0.000 1.018 155 L CA -0.440 54.464 54.840 0.106 0.000 0.841 155 L CB 1.318 43.464 42.059 0.144 0.000 1.218 155 L HN 0.412 nan 8.230 nan 0.000 0.424 156 Q N 2.939 122.815 119.800 0.126 0.000 2.333 156 Q HA 0.790 5.118 4.340 -0.021 0.000 0.267 156 Q C -0.818 175.280 176.000 0.164 0.000 1.012 156 Q CA -0.653 55.217 55.803 0.112 0.000 0.824 156 Q CB 3.109 31.858 28.738 0.019 0.000 1.290 156 Q HN 0.715 nan 8.270 nan 0.000 0.449 157 A N 2.332 125.267 122.820 0.192 0.000 2.402 157 A HA 0.285 4.593 4.320 -0.021 0.000 0.291 157 A C -0.248 177.391 177.584 0.090 0.000 1.051 157 A CA -0.624 51.533 52.037 0.199 0.000 0.716 157 A CB 0.905 20.176 19.000 0.451 0.000 1.223 157 A HN 0.776 nan 8.150 nan 0.000 0.425 158 D N 0.958 121.390 120.400 0.053 0.000 2.178 158 D HA -0.091 4.537 4.640 -0.021 0.000 0.201 158 D C 0.032 176.350 176.300 0.029 0.000 0.980 158 D CA 1.060 55.072 54.000 0.020 0.000 0.842 158 D CB 0.312 41.119 40.800 0.012 0.000 0.948 158 D HN 0.576 nan 8.370 nan 0.000 0.472 159 E N 1.159 121.397 120.200 0.063 0.000 1.800 159 E HA 0.102 4.440 4.350 -0.021 0.000 0.262 159 E C 0.916 177.568 176.600 0.087 0.000 1.219 159 E CA -0.177 56.266 56.400 0.071 0.000 1.051 159 E CB 0.374 30.125 29.700 0.084 0.000 1.074 159 E HN 0.133 nan 8.360 nan 0.000 0.433 160 A N 3.060 125.901 122.820 0.034 0.000 2.076 160 A HA -0.124 4.184 4.320 -0.021 0.000 0.220 160 A C 1.912 179.522 177.584 0.042 0.000 1.160 160 A CA 1.553 53.594 52.037 0.007 0.000 0.653 160 A CB -0.322 18.666 19.000 -0.019 0.000 0.801 160 A HN 0.557 nan 8.150 nan 0.000 0.455 161 G N -0.180 108.652 108.800 0.053 0.000 2.879 161 G HA2 -0.124 3.824 3.960 -0.021 0.000 0.200 161 G HA3 -0.124 3.824 3.960 -0.021 0.000 0.200 161 G C 0.593 175.545 174.900 0.088 0.000 1.437 161 G CA 0.516 45.649 45.100 0.055 0.000 0.835 161 G HN 0.589 nan 8.290 nan 0.000 0.640 162 E N -0.073 120.179 120.200 0.087 0.000 2.070 162 E HA 0.364 4.701 4.350 -0.021 0.000 0.282 162 E C -0.253 176.437 176.600 0.150 0.000 1.104 162 E CA -0.429 56.025 56.400 0.090 0.000 0.876 162 E CB 0.283 30.009 29.700 0.043 0.000 1.055 162 E HN 0.303 nan 8.360 nan 0.000 0.401 163 F N 3.521 123.472 119.950 0.001 0.000 2.411 163 F HA 0.139 4.654 4.527 -0.021 0.000 0.286 163 F C 1.667 177.468 175.800 0.002 0.000 0.858 163 F CA -0.209 57.792 58.000 0.001 0.000 1.080 163 F CB 0.439 39.439 39.000 -0.000 0.000 0.961 163 F HN 0.378 nan 8.300 nan 0.000 0.742 164 E N 0.490 120.847 120.200 0.261 0.000 2.253 164 E HA -0.200 4.138 4.350 -0.021 0.000 0.202 164 E C 1.788 178.393 176.600 0.009 0.000 1.014 164 E CA 1.968 58.458 56.400 0.148 0.000 0.823 164 E CB -0.396 29.372 29.700 0.115 0.000 0.736 164 E HN 0.443 nan 8.360 nan 0.000 0.478 165 T N 0.594 115.132 114.554 -0.027 0.000 2.809 165 T HA -0.045 4.292 4.350 -0.021 0.000 0.260 165 T C 1.828 176.445 174.700 -0.138 0.000 1.039 165 T CA 0.895 62.959 62.100 -0.061 0.000 1.141 165 T CB 0.030 68.875 68.868 -0.038 0.000 0.869 165 T HN 0.163 nan 8.240 nan 0.000 0.437 166 K N 0.814 121.066 120.400 -0.247 0.000 2.063 166 K HA -0.066 4.242 4.320 -0.021 0.000 0.208 166 K C 2.265 178.641 176.600 -0.373 0.000 1.048 166 K CA 1.350 57.424 56.287 -0.355 0.000 0.928 166 K CB -0.399 31.752 32.500 -0.582 0.000 0.713 166 K HN 0.288 nan 8.250 nan 0.000 0.442 167 I N 0.766 121.063 120.570 -0.454 0.000 2.252 167 I HA -0.240 3.918 4.170 -0.021 0.000 0.245 167 I C 2.185 178.229 176.117 -0.123 0.000 1.102 167 I CA 1.388 62.534 61.300 -0.257 0.000 1.385 167 I CB -0.108 37.837 38.000 -0.092 0.000 1.064 167 I HN 0.095 nan 8.210 nan 0.000 0.414 168 A N 0.509 123.274 122.820 -0.091 0.000 1.933 168 A HA -0.065 4.243 4.320 -0.021 0.000 0.218 168 A C 2.364 179.901 177.584 -0.078 0.000 1.175 168 A CA 1.569 53.574 52.037 -0.053 0.000 0.628 168 A CB -1.710 17.268 19.000 -0.036 0.000 0.814 168 A HN 0.551 nan 8.150 nan 0.000 0.444 169 G N 0.119 108.859 108.800 -0.100 0.000 2.421 169 G HA2 -0.146 3.802 3.960 -0.021 0.000 0.216 169 G HA3 -0.146 3.802 3.960 -0.021 0.000 0.216 169 G C 1.384 176.230 174.900 -0.090 0.000 1.171 169 G CA 1.095 46.127 45.100 -0.114 0.000 0.775 169 G HN 0.364 nan 8.290 nan 0.000 0.543 170 I N 1.291 121.848 120.570 -0.023 0.000 2.286 170 I HA -0.104 4.054 4.170 -0.021 0.000 0.248 170 I C 2.528 178.626 176.117 -0.032 0.000 1.115 170 I CA 1.052 62.375 61.300 0.039 0.000 1.392 170 I CB -1.176 36.798 38.000 -0.043 0.000 1.065 170 I HN 0.353 nan 8.210 nan 0.000 0.418 171 E N 0.640 120.790 120.200 -0.083 0.000 2.204 171 E HA -0.129 4.209 4.350 -0.021 0.000 0.194 171 E C 2.282 178.874 176.600 -0.013 0.000 0.989 171 E CA 0.982 57.329 56.400 -0.089 0.000 0.824 171 E CB -0.227 29.481 29.700 0.014 0.000 0.756 171 E HN 0.580 nan 8.360 nan 0.000 0.477 172 G N 0.828 109.582 108.800 -0.075 0.000 2.394 172 G HA2 -0.221 3.726 3.960 -0.021 0.000 0.214 172 G HA3 -0.221 3.726 3.960 -0.021 0.000 0.214 172 G C 1.264 176.092 174.900 -0.120 0.000 1.176 172 G CA 0.367 45.394 45.100 -0.122 0.000 0.786 172 G HN 0.278 nan 8.290 nan 0.000 0.533 173 H N 0.264 119.321 119.070 -0.022 0.000 2.518 173 H HA 0.080 4.623 4.556 -0.021 0.000 0.289 173 H C 2.513 177.831 175.328 -0.016 0.000 1.051 173 H CA 0.622 56.657 56.048 -0.021 0.000 1.280 173 H CB 0.035 29.777 29.762 -0.032 0.000 1.380 173 H HN 0.279 nan 8.280 nan 0.000 0.566 174 L N -0.242 121.024 121.223 0.072 0.000 2.179 174 L HA -0.024 4.303 4.340 -0.021 0.000 0.208 174 L C 2.734 179.660 176.870 0.094 0.000 1.096 174 L CA 0.678 55.546 54.840 0.047 0.000 0.779 174 L CB -0.271 41.753 42.059 -0.058 0.000 0.922 174 L HN 0.178 nan 8.230 nan 0.000 0.443 175 A N -0.069 122.806 122.820 0.091 0.000 1.969 175 A HA -0.179 4.129 4.320 -0.021 0.000 0.218 175 A C 2.105 179.716 177.584 0.045 0.000 1.169 175 A CA 1.264 53.345 52.037 0.073 0.000 0.635 175 A CB -0.270 18.758 19.000 0.046 0.000 0.810 175 A HN 0.422 nan 8.150 nan 0.000 0.445 176 E N 0.094 120.320 120.200 0.043 0.000 2.051 176 E HA -0.158 4.179 4.350 -0.021 0.000 0.192 176 E C 1.724 178.349 176.600 0.041 0.000 0.991 176 E CA 1.447 57.873 56.400 0.042 0.000 0.799 176 E CB -0.449 29.290 29.700 0.066 0.000 0.748 176 E HN 0.887 nan 8.360 nan 0.000 0.449 177 I N -1.285 119.314 120.570 0.048 0.000 3.605 177 I HA 0.128 4.285 4.170 -0.021 0.000 0.301 177 I C -0.358 175.778 176.117 0.031 0.000 1.267 177 I CA -0.120 61.201 61.300 0.036 0.000 1.236 177 I CB -0.159 37.862 38.000 0.034 0.000 1.010 177 I HN -0.084 nan 8.210 nan 0.000 0.491 178 R N 0.871 121.391 120.500 0.034 0.000 3.336 178 R HA -0.146 4.181 4.340 -0.021 0.000 0.260 178 R C -0.081 176.241 176.300 0.037 0.000 1.032 178 R CA 0.865 56.982 56.100 0.028 0.000 0.693 178 R CB -2.292 28.017 30.300 0.015 0.000 1.134 178 R HN 0.658 nan 8.270 nan 0.000 0.433 179 A N 0.902 123.761 122.820 0.065 0.000 2.690 179 A HA 0.547 4.855 4.320 -0.021 0.000 0.342 179 A C -0.198 177.476 177.584 0.150 0.000 1.410 179 A CA -0.582 51.509 52.037 0.090 0.000 0.958 179 A CB 0.338 19.391 19.000 0.088 0.000 1.153 179 A HN 0.110 nan 8.150 nan 0.000 0.497 180 K N 0.732 121.165 120.400 0.055 0.000 2.123 180 K HA 0.558 4.865 4.320 -0.021 0.000 0.248 180 K C 0.223 176.778 176.600 -0.075 0.000 0.969 180 K CA -0.574 55.697 56.287 -0.026 0.000 0.882 180 K CB 0.669 33.138 32.500 -0.051 0.000 1.080 180 K HN 0.485 nan 8.250 nan 0.000 0.441 181 E N 1.336 121.411 120.200 -0.208 0.000 2.271 181 E HA -0.185 4.153 4.350 -0.021 0.000 0.215 181 E C -1.631 174.884 176.600 -0.141 0.000 1.256 181 E CA 0.371 56.657 56.400 -0.189 0.000 0.678 181 E CB -0.851 28.783 29.700 -0.109 0.000 1.187 181 E HN 0.574 nan 8.360 nan 0.000 0.392 182 Y N -0.717 119.522 120.300 -0.101 0.000 2.598 182 Y HA 0.827 5.363 4.550 -0.023 0.000 0.340 182 Y C -0.242 175.607 175.900 -0.085 0.000 1.038 182 Y CA -1.886 56.133 58.100 -0.135 0.000 1.100 182 Y CB 0.901 39.288 38.460 -0.122 0.000 1.281 182 Y HN -0.011 nan 8.280 nan 0.000 0.488 183 K N 0.469 121.013 120.400 0.240 0.000 2.292 183 K HA 0.657 4.964 4.320 -0.021 0.000 0.257 183 K C -1.459 175.254 176.600 0.189 0.000 0.940 183 K CA -0.354 56.044 56.287 0.183 0.000 0.811 183 K CB 1.724 34.294 32.500 0.118 0.000 1.120 183 K HN 0.889 nan 8.250 nan 0.000 0.428 184 T N 1.834 116.481 114.554 0.156 0.000 2.841 184 T HA 0.539 4.877 4.350 -0.021 0.000 0.283 184 T C -1.352 173.371 174.700 0.039 0.000 1.000 184 T CA -0.656 61.497 62.100 0.088 0.000 0.977 184 T CB 1.353 70.289 68.868 0.113 0.000 0.979 184 T HN 0.470 nan 8.240 nan 0.000 0.446 185 S N 1.053 116.754 115.700 0.001 0.000 2.571 185 S HA 0.601 5.059 4.470 -0.021 0.000 0.284 185 S C 0.051 174.644 174.600 -0.011 0.000 1.128 185 S CA -0.554 57.628 58.200 -0.029 0.000 0.970 185 S CB 0.987 64.128 63.200 -0.098 0.000 1.039 185 S HN 0.764 nan 8.310 nan 0.000 0.485 186 S N 2.454 118.157 115.700 0.005 0.000 3.082 186 S HA 0.302 4.759 4.470 -0.021 0.000 0.253 186 S C -0.250 174.362 174.600 0.020 0.000 0.961 186 S CA -0.672 57.540 58.200 0.021 0.000 1.129 186 S CB -0.178 63.058 63.200 0.060 0.000 1.083 186 S HN 0.662 nan 8.310 nan 0.000 0.605 187 D N 2.409 122.818 120.400 0.014 0.000 2.349 187 D HA 0.348 4.976 4.640 -0.021 0.000 0.239 187 D C 0.121 176.532 176.300 0.185 0.000 1.315 187 D CA 0.512 54.561 54.000 0.082 0.000 0.937 187 D CB 0.863 41.684 40.800 0.035 0.000 1.133 187 D HN 0.374 nan 8.370 nan 0.000 0.489 188 S N -1.189 114.679 115.700 0.281 0.000 2.570 188 S HA 0.545 5.003 4.470 -0.021 0.000 0.270 188 S C -0.858 173.811 174.600 0.115 0.000 1.149 188 S CA -0.760 57.571 58.200 0.218 0.000 0.837 188 S CB 0.786 64.036 63.200 0.082 0.000 1.124 188 S HN 0.310 nan 8.310 nan 0.000 0.465 195 N N 0.658 119.335 118.700 -0.038 0.000 4.036 195 N HA 0.075 4.802 4.740 -0.021 0.000 0.178 195 N C 0.259 175.741 175.510 -0.047 0.000 1.378 195 N CA -0.153 52.871 53.050 -0.043 0.000 0.851 195 N CB 0.630 39.094 38.487 -0.039 0.000 1.714 195 N HN 0.052 nan 8.380 nan 0.000 0.771 196 E N 1.323 121.487 120.200 -0.060 0.000 2.026 196 E HA -0.199 4.139 4.350 -0.021 0.000 0.206 196 E C 1.513 178.064 176.600 -0.082 0.000 1.028 196 E CA 1.656 58.013 56.400 -0.073 0.000 0.845 196 E CB -0.015 29.629 29.700 -0.093 0.000 0.772 196 E HN 0.680 nan 8.360 nan 0.000 0.462 197 I N 0.117 120.609 120.570 -0.130 0.000 2.290 197 I HA -0.361 3.797 4.170 -0.021 0.000 0.253 197 I C 1.899 177.987 176.117 -0.048 0.000 1.112 197 I CA 1.264 62.454 61.300 -0.183 0.000 1.377 197 I CB -0.228 37.651 38.000 -0.202 0.000 1.060 197 I HN 0.257 nan 8.210 nan 0.000 0.428 198 C N -0.092 119.202 119.300 -0.010 0.000 2.476 198 C HA -0.090 4.357 4.460 -0.021 0.000 0.278 198 C C 2.410 177.466 174.990 0.111 0.000 1.274 198 C CA 0.739 59.783 59.018 0.042 0.000 1.713 198 C CB -1.088 26.652 27.740 0.000 0.000 2.039 198 C HN 0.516 nan 8.230 nan 0.000 0.484 199 D N 0.792 121.246 120.400 0.091 0.000 2.117 199 D HA -0.107 4.520 4.640 -0.021 0.000 0.197 199 D C 1.946 178.376 176.300 0.215 0.000 0.987 199 D CA 0.909 55.008 54.000 0.165 0.000 0.829 199 D CB -0.600 40.254 40.800 0.089 0.000 0.961 199 D HN 0.302 nan 8.370 nan 0.000 0.460 200 L N 1.366 122.684 121.223 0.158 0.000 1.990 200 L HA -0.170 4.158 4.340 -0.021 0.000 0.213 200 L C 2.185 179.338 176.870 0.470 0.000 1.072 200 L CA 2.125 57.116 54.840 0.251 0.000 0.755 200 L CB -0.979 41.152 42.059 0.121 0.000 0.889 200 L HN -0.017 nan 8.230 nan 0.000 0.432 201 A N -1.488 121.578 122.820 0.409 0.000 1.908 201 A HA -0.305 4.003 4.320 -0.021 0.000 0.218 201 A C 2.330 180.149 177.584 0.392 0.000 1.181 201 A CA 1.962 54.242 52.037 0.406 0.000 0.627 201 A CB -1.292 17.884 19.000 0.295 0.000 0.818 201 A HN 0.657 nan 8.150 nan 0.000 0.445 202 Y N 0.615 121.028 120.300 0.188 0.000 2.181 202 Y HA -0.229 4.302 4.550 -0.032 0.000 0.288 202 Y C 2.454 178.443 175.900 0.149 0.000 1.146 202 Y CA 2.068 60.250 58.100 0.137 0.000 1.164 202 Y CB -0.792 37.720 38.460 0.087 0.000 0.982 202 Y HN 0.479 nan 8.280 nan 0.000 0.515 203 Q N -1.341 118.522 119.800 0.105 0.000 2.096 203 Q HA -0.259 4.068 4.340 -0.021 0.000 0.204 203 Q C 2.075 178.063 176.000 -0.020 0.000 0.982 203 Q CA 2.264 58.045 55.803 -0.037 0.000 0.850 203 Q CB -0.494 28.265 28.738 0.036 0.000 0.901 203 Q HN 0.616 nan 8.270 nan 0.000 0.422 204 Y N -0.499 119.823 120.300 0.036 0.000 2.181 204 Y HA -0.272 4.264 4.550 -0.023 0.000 0.288 204 Y C 2.296 178.157 175.900 -0.065 0.000 1.146 204 Y CA 1.126 59.242 58.100 0.026 0.000 1.164 204 Y CB -0.178 38.400 38.460 0.196 0.000 0.982 204 Y HN -0.056 nan 8.280 nan 0.000 0.515 205 V N 0.068 120.097 119.914 0.192 0.000 2.295 205 V HA -0.313 3.795 4.120 -0.021 0.000 0.246 205 V C 2.366 178.325 176.094 -0.225 0.000 1.049 205 V CA 1.814 64.094 62.300 -0.035 0.000 1.024 205 V CB -0.510 31.270 31.823 -0.071 0.000 0.648 205 V HN 0.324 nan 8.190 nan 0.000 0.447 206 R N 0.585 120.919 120.500 -0.277 0.000 2.091 206 R HA -0.073 4.254 4.340 -0.021 0.000 0.238 206 R C 2.304 178.504 176.300 -0.168 0.000 1.136 206 R CA 1.695 57.633 56.100 -0.269 0.000 0.959 206 R CB -1.329 28.745 30.300 -0.377 0.000 0.856 206 R HN 0.554 nan 8.270 nan 0.000 0.437 207 A N 0.083 122.806 122.820 -0.161 0.000 2.119 207 A HA 0.038 4.345 4.320 -0.021 0.000 0.217 207 A C 2.124 179.631 177.584 -0.128 0.000 1.153 207 A CA 0.794 52.775 52.037 -0.094 0.000 0.692 207 A CB -0.085 18.858 19.000 -0.095 0.000 0.799 207 A HN 0.200 nan 8.150 nan 0.000 0.458 208 L N -0.678 120.348 121.223 -0.329 0.000 2.577 208 L HA 0.115 4.442 4.340 -0.021 0.000 0.225 208 L C 1.259 177.944 176.870 -0.308 0.000 1.053 208 L CA 0.019 54.544 54.840 -0.525 0.000 0.866 208 L CB -0.264 41.181 42.059 -1.024 0.000 1.132 208 L HN 0.534 nan 8.230 nan 0.000 0.486 209 E N 0.000 120.054 120.200 -0.243 0.000 2.725 209 E HA 0.000 4.338 4.350 -0.021 0.000 0.291 209 E CA 0.000 56.338 56.400 -0.104 0.000 0.976 209 E CB 0.000 29.620 29.700 -0.133 0.000 0.812 209 E HN 0.000 nan 8.360 nan 0.000 0.440