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 2wwg_1_C DATA FIRST_RESID 3 DATA SEQUENCE DDKKKGKFIV FEGLDRSGKS TQSKLLVEYL KNNNVEVKHL YFPNRETGIG DATA SEQUENCE QIISKYLKME NSMSNETIHL LFSANRWEHM NEIKSLLLKG IWVVCDRYAY DATA SEQUENCE SGVAYSSGAL NLNKTWCMNP DQGLIKPDVV FYLNVPPNYA QNRXDYGEEI DATA SEQUENCE YEKVETQKKI YETYKHFAHE DYWINIDATR KIEDIHNDIV KEVTXXKVEP DATA SEQUENCE EEFNFLWS 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 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.338 176.300 0.063 0.000 2.045 3 D CA 0.000 54.026 54.000 0.043 0.000 0.868 3 D CB 0.000 40.821 40.800 0.035 0.000 0.688 4 D N 0.801 121.248 120.400 0.078 0.000 2.651 4 D HA 0.166 4.806 4.640 -0.000 0.000 0.280 4 D C -0.096 176.306 176.300 0.170 0.000 1.496 4 D CA -0.245 53.834 54.000 0.131 0.000 0.792 4 D CB 0.221 41.095 40.800 0.123 0.000 1.144 4 D HN 0.075 nan 8.370 nan 0.000 0.470 5 K N 0.925 121.371 120.400 0.078 0.000 2.098 5 K HA 0.292 4.612 4.320 -0.000 0.000 0.261 5 K C 0.056 176.563 176.600 -0.155 0.000 0.987 5 K CA -0.665 55.603 56.287 -0.031 0.000 0.916 5 K CB 2.235 34.704 32.500 -0.051 0.000 1.039 5 K HN -0.033 nan 8.250 nan 0.000 0.455 6 K N 3.271 123.367 120.400 -0.506 0.000 2.263 6 K HA 0.084 4.404 4.320 -0.000 0.000 0.282 6 K C 0.423 176.794 176.600 -0.381 0.000 1.089 6 K CA -0.335 55.482 56.287 -0.783 0.000 0.907 6 K CB 0.477 32.011 32.500 -1.610 0.000 1.148 6 K HN 0.376 nan 8.250 nan 0.000 0.470 7 K N 2.403 122.682 120.400 -0.201 0.000 2.374 7 K HA 0.141 4.461 4.320 -0.000 0.000 0.196 7 K C 0.548 177.107 176.600 -0.068 0.000 1.023 7 K CA -0.285 55.940 56.287 -0.102 0.000 1.103 7 K CB 0.953 33.438 32.500 -0.025 0.000 0.848 7 K HN 0.548 nan 8.250 nan 0.000 0.528 8 G N 1.197 109.915 108.800 -0.136 0.000 2.489 8 G HA2 0.444 4.404 3.960 -0.000 0.000 0.327 8 G HA3 0.444 4.404 3.960 -0.000 0.000 0.327 8 G C -0.876 173.718 174.900 -0.509 0.000 1.189 8 G CA -0.559 44.433 45.100 -0.179 0.000 0.962 8 G HN -0.149 nan 8.290 nan 0.000 0.486 9 K N -0.091 119.579 120.400 -1.218 0.000 2.098 9 K HA 0.541 4.861 4.320 -0.000 0.000 0.258 9 K C -1.537 174.735 176.600 -0.546 0.000 0.973 9 K CA -0.855 54.755 56.287 -1.129 0.000 0.898 9 K CB 2.051 33.444 32.500 -1.844 0.000 1.057 9 K HN 0.300 nan 8.250 nan 0.000 0.447 10 F N 2.882 122.542 119.950 -0.482 0.000 2.539 10 F HA 0.487 5.014 4.527 -0.000 0.000 0.328 10 F C -1.308 174.333 175.800 -0.265 0.000 1.148 10 F CA -1.758 56.067 58.000 -0.291 0.000 0.940 10 F CB 0.506 39.353 39.000 -0.256 0.000 1.194 10 F HN 0.365 nan 8.300 nan 0.000 0.438 11 I N 6.220 126.811 120.570 0.035 0.000 2.498 11 I HA 0.504 4.674 4.170 -0.000 0.000 0.290 11 I C -1.011 175.015 176.117 -0.151 0.000 1.032 11 I CA -0.895 60.276 61.300 -0.215 0.000 1.073 11 I CB 2.213 40.193 38.000 -0.034 0.000 1.251 11 I HN 0.269 nan 8.210 nan 0.000 0.426 12 V N 6.209 125.907 119.914 -0.360 0.000 2.459 12 V HA 0.437 4.557 4.120 -0.000 0.000 0.295 12 V C -0.513 175.518 176.094 -0.106 0.000 1.029 12 V CA -0.623 61.596 62.300 -0.135 0.000 0.874 12 V CB 1.604 33.290 31.823 -0.228 0.000 0.985 12 V HN 0.380 nan 8.190 nan 0.000 0.438 13 F N 3.001 122.957 119.950 0.010 0.000 2.404 13 F HA 0.502 5.029 4.527 -0.000 0.000 0.345 13 F C 0.742 176.564 175.800 0.037 0.000 1.110 13 F CA -0.341 57.672 58.000 0.023 0.000 1.130 13 F CB 1.118 40.163 39.000 0.074 0.000 1.129 13 F HN 0.380 nan 8.300 nan 0.000 0.500 14 E N 1.687 121.936 120.200 0.082 0.000 2.221 14 E HA 0.757 5.107 4.350 -0.000 0.000 0.268 14 E C -0.123 176.503 176.600 0.042 0.000 0.933 14 E CA -0.653 55.834 56.400 0.146 0.000 0.809 14 E CB 2.209 31.974 29.700 0.108 0.000 1.190 14 E HN 0.831 nan 8.360 nan 0.000 0.406 15 G N 0.765 109.646 108.800 0.135 0.000 2.523 15 G HA2 0.391 4.351 3.960 -0.000 0.000 0.291 15 G HA3 0.391 4.351 3.960 -0.000 0.000 0.291 15 G C -1.044 174.108 174.900 0.419 0.000 1.450 15 G CA -0.827 44.294 45.100 0.034 0.000 0.790 15 G HN 0.289 nan 8.290 nan 0.000 0.496 16 L N -0.143 121.318 121.223 0.396 0.000 2.479 16 L HA 0.325 4.665 4.340 -0.000 0.000 0.248 16 L C 0.451 177.594 176.870 0.456 0.000 1.205 16 L CA -0.611 54.560 54.840 0.552 0.000 0.817 16 L CB 0.397 42.726 42.059 0.450 0.000 1.162 16 L HN 0.498 nan 8.230 nan 0.000 0.486 17 D N 0.499 121.188 120.400 0.481 0.000 2.472 17 D HA 0.052 4.692 4.640 -0.000 0.000 0.237 17 D C 0.242 176.742 176.300 0.334 0.000 1.141 17 D CA 0.179 54.406 54.000 0.377 0.000 0.875 17 D CB 0.322 41.315 40.800 0.322 0.000 1.192 17 D HN 0.357 nan 8.370 nan 0.000 0.450 18 R N 1.199 121.854 120.500 0.258 0.000 3.946 18 R HA -0.228 4.112 4.340 -0.000 0.000 0.329 18 R C 1.307 177.723 176.300 0.194 0.000 1.209 18 R CA 0.929 57.163 56.100 0.223 0.000 0.909 18 R CB -2.803 27.666 30.300 0.282 0.000 1.355 18 R HN 0.622 nan 8.270 nan 0.000 0.539 19 S N -1.151 114.664 115.700 0.192 0.000 2.387 19 S HA -0.049 4.421 4.470 -0.000 0.000 0.230 19 S C 1.546 176.210 174.600 0.106 0.000 1.035 19 S CA 1.550 59.838 58.200 0.147 0.000 1.014 19 S CB 0.057 63.324 63.200 0.112 0.000 0.836 19 S HN 0.950 nan 8.310 nan 0.000 0.466 20 G N 0.570 109.426 108.800 0.093 0.000 2.234 20 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.153 20 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.153 20 G C 0.641 175.557 174.900 0.026 0.000 1.013 20 G CA 0.093 45.229 45.100 0.060 0.000 0.712 20 G HN 0.453 nan 8.290 nan 0.000 0.491 21 K N 0.999 121.422 120.400 0.038 0.000 2.103 21 K HA -0.033 4.287 4.320 -0.000 0.000 0.207 21 K C 2.529 179.035 176.600 -0.156 0.000 1.048 21 K CA 1.740 58.006 56.287 -0.035 0.000 0.930 21 K CB -0.203 32.342 32.500 0.075 0.000 0.716 21 K HN 0.302 nan 8.250 nan 0.000 0.444 22 S N 0.690 116.359 115.700 -0.053 0.000 2.368 22 S HA -0.118 4.351 4.470 -0.000 0.000 0.224 22 S C 2.074 176.634 174.600 -0.068 0.000 1.029 22 S CA 1.636 59.809 58.200 -0.046 0.000 0.988 22 S CB -0.402 62.782 63.200 -0.027 0.000 0.838 22 S HN 0.319 nan 8.310 nan 0.000 0.462 23 T N 2.314 116.832 114.554 -0.060 0.000 2.674 23 T HA -0.096 4.253 4.350 -0.000 0.000 0.265 23 T C 1.947 176.586 174.700 -0.101 0.000 1.039 23 T CA 1.136 63.202 62.100 -0.058 0.000 1.150 23 T CB -0.269 68.584 68.868 -0.024 0.000 0.864 23 T HN 0.281 nan 8.240 nan 0.000 0.427 24 Q N 0.876 120.589 119.800 -0.146 0.000 2.172 24 Q HA -0.011 4.329 4.340 -0.000 0.000 0.200 24 Q C 2.785 178.561 176.000 -0.375 0.000 0.964 24 Q CA 1.327 57.046 55.803 -0.140 0.000 0.855 24 Q CB -0.428 28.334 28.738 0.040 0.000 0.918 24 Q HN 0.695 nan 8.270 nan 0.000 0.444 25 S N 0.850 116.086 115.700 -0.773 0.000 2.368 25 S HA -0.063 4.407 4.470 -0.000 0.000 0.224 25 S C 1.813 176.267 174.600 -0.244 0.000 1.029 25 S CA 0.636 58.390 58.200 -0.743 0.000 0.988 25 S CB -0.146 62.618 63.200 -0.726 0.000 0.838 25 S HN 0.214 nan 8.310 nan 0.000 0.462 26 K N 1.233 121.593 120.400 -0.067 0.000 2.103 26 K HA 0.035 4.355 4.320 -0.000 0.000 0.207 26 K C 2.138 178.730 176.600 -0.014 0.000 1.048 26 K CA 1.250 57.561 56.287 0.039 0.000 0.930 26 K CB -0.523 31.986 32.500 0.015 0.000 0.716 26 K HN 0.426 nan 8.250 nan 0.000 0.444 27 L N 0.340 121.519 121.223 -0.073 0.000 2.095 27 L HA -0.130 4.210 4.340 -0.000 0.000 0.204 27 L C 2.476 179.375 176.870 0.048 0.000 1.080 27 L CA 0.395 55.153 54.840 -0.136 0.000 0.759 27 L CB -0.387 41.441 42.059 -0.386 0.000 0.914 27 L HN 0.113 nan 8.230 nan 0.000 0.439 28 L N -0.427 120.886 121.223 0.150 0.000 2.056 28 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 28 L C 2.339 179.357 176.870 0.246 0.000 1.078 28 L CA 1.457 56.463 54.840 0.276 0.000 0.749 28 L CB -0.217 42.062 42.059 0.367 0.000 0.901 28 L HN -0.109 nan 8.230 nan 0.000 0.433 29 V N -0.360 119.631 119.914 0.128 0.000 2.307 29 V HA -0.275 3.845 4.120 -0.000 0.000 0.245 29 V C 2.563 178.717 176.094 0.099 0.000 1.045 29 V CA 1.956 64.320 62.300 0.105 0.000 1.024 29 V CB -0.654 31.201 31.823 0.053 0.000 0.651 29 V HN 0.518 nan 8.190 nan 0.000 0.449 30 E N -0.687 119.563 120.200 0.083 0.000 2.147 30 E HA -0.315 4.035 4.350 -0.000 0.000 0.199 30 E C 2.112 178.755 176.600 0.073 0.000 1.005 30 E CA 2.145 58.577 56.400 0.053 0.000 0.810 30 E CB -0.239 29.474 29.700 0.022 0.000 0.736 30 E HN 0.776 nan 8.360 nan 0.000 0.460 31 Y N 0.914 121.231 120.300 0.028 0.000 2.145 31 Y HA -0.223 4.326 4.550 -0.000 0.000 0.286 31 Y C 1.858 177.751 175.900 -0.012 0.000 1.145 31 Y CA 1.864 59.992 58.100 0.047 0.000 1.148 31 Y CB -0.128 38.414 38.460 0.137 0.000 0.981 31 Y HN 0.000 nan 8.280 nan 0.000 0.507 32 L N -0.174 120.957 121.223 -0.153 0.000 2.375 32 L HA 0.104 4.443 4.340 -0.000 0.000 0.215 32 L C 1.980 178.680 176.870 -0.285 0.000 1.108 32 L CA 0.861 55.487 54.840 -0.356 0.000 0.830 32 L CB -0.724 41.190 42.059 -0.242 0.000 0.959 32 L HN -0.108 nan 8.230 nan 0.000 0.457 33 K N 0.993 121.296 120.400 -0.162 0.000 2.147 33 K HA -0.122 4.198 4.320 -0.000 0.000 0.205 33 K C 1.476 177.983 176.600 -0.156 0.000 1.049 33 K CA 1.748 57.958 56.287 -0.128 0.000 0.936 33 K CB -0.444 32.020 32.500 -0.061 0.000 0.722 33 K HN 0.504 nan 8.250 nan 0.000 0.446 34 N N 0.579 119.163 118.700 -0.194 0.000 2.494 34 N HA -0.055 4.685 4.740 -0.000 0.000 0.182 34 N C 0.513 175.856 175.510 -0.277 0.000 1.076 34 N CA 0.335 53.263 53.050 -0.205 0.000 0.908 34 N CB 0.157 38.538 38.487 -0.177 0.000 0.967 34 N HN 0.133 nan 8.380 nan 0.000 0.449 35 N N 0.193 118.664 118.700 -0.382 0.000 2.200 35 N HA 0.125 4.865 4.740 -0.000 0.000 0.224 35 N C -0.686 174.665 175.510 -0.265 0.000 1.179 35 N CA -0.051 52.787 53.050 -0.354 0.000 0.877 35 N CB 0.635 38.812 38.487 -0.517 0.000 1.072 35 N HN 0.003 nan 8.380 nan 0.000 0.519 36 N N -1.403 117.156 118.700 -0.235 0.000 2.800 36 N HA -0.156 4.584 4.740 -0.000 0.000 0.250 36 N C -0.950 174.415 175.510 -0.243 0.000 1.078 36 N CA 0.413 53.348 53.050 -0.192 0.000 0.804 36 N CB -1.285 37.121 38.487 -0.135 0.000 1.135 36 N HN -0.022 nan 8.380 nan 0.000 0.565 37 V N 1.024 120.719 119.914 -0.365 0.000 2.529 37 V HA 0.014 4.134 4.120 -0.000 0.000 0.292 37 V C 0.963 176.834 176.094 -0.372 0.000 1.028 37 V CA 0.144 62.112 62.300 -0.553 0.000 1.074 37 V CB 1.203 32.437 31.823 -0.981 0.000 0.958 37 V HN 0.157 nan 8.190 nan 0.000 0.481 38 E N 3.898 123.931 120.200 -0.279 0.000 2.259 38 E HA 0.542 4.892 4.350 -0.000 0.000 0.281 38 E C -1.148 175.421 176.600 -0.053 0.000 1.027 38 E CA -0.244 56.084 56.400 -0.120 0.000 0.838 38 E CB 1.709 31.382 29.700 -0.046 0.000 1.066 38 E HN 0.479 nan 8.360 nan 0.000 0.401 39 V N 4.386 124.306 119.914 0.010 0.000 2.817 39 V HA 0.365 4.484 4.120 -0.000 0.000 0.303 39 V C -1.522 174.633 176.094 0.102 0.000 1.151 39 V CA -0.771 61.589 62.300 0.101 0.000 0.929 39 V CB 2.086 33.967 31.823 0.097 0.000 1.030 39 V HN 0.644 nan 8.190 nan 0.000 0.427 40 K N 3.647 124.119 120.400 0.120 0.000 2.159 40 K HA 0.508 4.828 4.320 -0.000 0.000 0.266 40 K C -0.675 176.016 176.600 0.151 0.000 0.975 40 K CA -0.431 55.922 56.287 0.109 0.000 0.865 40 K CB 0.985 33.524 32.500 0.066 0.000 1.087 40 K HN 0.902 nan 8.250 nan 0.000 0.446 41 H N 4.438 123.544 119.070 0.061 0.000 2.594 41 H HA 0.346 4.902 4.556 -0.000 0.000 0.304 41 H C -0.716 174.635 175.328 0.038 0.000 1.068 41 H CA -0.636 55.456 56.048 0.074 0.000 1.308 41 H CB 0.479 30.288 29.762 0.078 0.000 1.409 41 H HN 0.336 nan 8.280 nan 0.000 0.460 42 L N 5.025 126.420 121.223 0.287 0.000 2.271 42 L HA 0.495 4.835 4.340 -0.000 0.000 0.265 42 L C -1.159 175.732 176.870 0.034 0.000 1.013 42 L CA -1.255 53.554 54.840 -0.051 0.000 0.820 42 L CB 1.697 43.568 42.059 -0.314 0.000 1.352 42 L HN 0.712 nan 8.230 nan 0.000 0.443 43 Y N -1.584 118.518 120.300 -0.330 0.000 2.624 43 Y HA 0.697 5.247 4.550 -0.000 0.000 0.334 43 Y C -1.718 173.864 175.900 -0.529 0.000 1.155 43 Y CA -1.501 56.455 58.100 -0.240 0.000 1.046 43 Y CB 1.197 39.611 38.460 -0.076 0.000 1.316 43 Y HN 0.167 nan 8.280 nan 0.000 0.457 44 F N 2.196 122.291 119.950 0.241 0.000 2.574 44 F HA 0.647 5.174 4.527 -0.000 0.000 0.313 44 F C -2.668 173.272 175.800 0.233 0.000 1.130 44 F CA -2.558 55.547 58.000 0.174 0.000 0.936 44 F CB 2.447 41.522 39.000 0.125 0.000 1.219 44 F HN 0.293 nan 8.300 nan 0.000 0.445 45 P HA 0.103 nan 4.420 nan 0.000 0.278 45 P C -0.958 176.617 177.300 0.457 0.000 1.238 45 P CA -0.419 63.014 63.100 0.555 0.000 0.794 45 P CB 1.039 33.088 31.700 0.581 0.000 0.955 46 N N 2.128 121.038 118.700 0.349 0.000 2.521 46 N HA 0.086 4.826 4.740 -0.000 0.000 0.236 46 N C 0.752 176.435 175.510 0.288 0.000 1.067 46 N CA -0.463 52.740 53.050 0.255 0.000 0.939 46 N CB 0.204 38.682 38.487 -0.015 0.000 1.201 46 N HN 0.206 nan 8.380 nan 0.000 0.511 47 R N 1.274 121.951 120.500 0.295 0.000 2.339 47 R HA -0.008 4.332 4.340 -0.000 0.000 0.199 47 R C 0.271 176.658 176.300 0.146 0.000 1.018 47 R CA 0.556 56.768 56.100 0.186 0.000 1.036 47 R CB 0.200 30.588 30.300 0.147 0.000 0.899 47 R HN 0.570 nan 8.270 nan 0.000 0.473 48 E N 0.552 120.853 120.200 0.169 0.000 2.437 48 E HA -0.007 4.343 4.350 -0.000 0.000 0.189 48 E C 0.288 176.945 176.600 0.095 0.000 1.054 48 E CA 0.356 56.830 56.400 0.123 0.000 0.874 48 E CB 0.501 30.282 29.700 0.135 0.000 1.011 48 E HN 0.236 nan 8.360 nan 0.000 0.474 49 T N -3.136 111.477 114.554 0.098 0.000 2.863 49 T HA 0.569 4.919 4.350 -0.000 0.000 0.285 49 T C 0.556 175.286 174.700 0.051 0.000 1.009 49 T CA -0.764 61.378 62.100 0.070 0.000 0.989 49 T CB 2.064 70.981 68.868 0.082 0.000 1.004 49 T HN -0.019 nan 8.240 nan 0.000 0.455 50 G N 2.284 111.103 108.800 0.032 0.000 2.192 50 G HA2 0.440 4.399 3.960 -0.000 0.000 0.258 50 G HA3 0.440 4.399 3.960 -0.000 0.000 0.258 50 G C 0.630 175.544 174.900 0.024 0.000 1.185 50 G CA 0.174 45.287 45.100 0.021 0.000 0.976 50 G HN 1.138 nan 8.290 nan 0.000 0.446 51 I N 0.656 121.237 120.570 0.019 0.000 5.002 51 I HA -0.248 3.922 4.170 -0.000 0.000 0.210 51 I C 2.471 178.592 176.117 0.007 0.000 0.669 51 I CA 0.740 62.046 61.300 0.009 0.000 1.628 51 I CB -1.457 36.559 38.000 0.027 0.000 3.056 51 I HN 0.612 nan 8.210 nan 0.000 0.936 52 G N 0.914 109.747 108.800 0.056 0.000 2.587 52 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.217 52 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.217 52 G C 1.070 175.999 174.900 0.048 0.000 1.240 52 G CA 1.868 47.015 45.100 0.078 0.000 0.794 52 G HN 0.570 nan 8.290 nan 0.000 0.580 53 Q N -0.248 119.583 119.800 0.051 0.000 2.188 53 Q HA -0.230 4.110 4.340 -0.000 0.000 0.217 53 Q C 2.585 178.600 176.000 0.025 0.000 1.018 53 Q CA 2.141 57.967 55.803 0.038 0.000 0.910 53 Q CB -0.306 28.451 28.738 0.032 0.000 0.979 53 Q HN 0.627 nan 8.270 nan 0.000 0.413 54 I N -0.309 120.266 120.570 0.009 0.000 2.163 54 I HA -0.266 3.904 4.170 -0.000 0.000 0.240 54 I C 2.145 178.254 176.117 -0.013 0.000 1.081 54 I CA 1.147 62.446 61.300 -0.002 0.000 1.353 54 I CB -0.443 37.546 38.000 -0.018 0.000 1.054 54 I HN 0.239 nan 8.210 nan 0.000 0.407 55 I N 0.308 120.826 120.570 -0.087 0.000 2.248 55 I HA -0.346 3.824 4.170 -0.000 0.000 0.248 55 I C 2.802 178.925 176.117 0.010 0.000 1.107 55 I CA 1.350 62.544 61.300 -0.176 0.000 1.373 55 I CB -0.487 37.283 38.000 -0.383 0.000 1.055 55 I HN 0.203 nan 8.210 nan 0.000 0.418 56 S N 0.670 116.392 115.700 0.037 0.000 2.351 56 S HA -0.235 4.235 4.470 -0.000 0.000 0.220 56 S C 2.070 176.701 174.600 0.052 0.000 1.035 56 S CA 1.703 59.942 58.200 0.063 0.000 1.031 56 S CB -0.114 63.121 63.200 0.057 0.000 0.928 56 S HN 0.318 nan 8.310 nan 0.000 0.433 57 K N -0.452 119.974 120.400 0.043 0.000 2.044 57 K HA -0.189 4.130 4.320 -0.000 0.000 0.210 57 K C 2.017 178.636 176.600 0.032 0.000 1.049 57 K CA 1.947 58.252 56.287 0.030 0.000 0.927 57 K CB -0.549 31.970 32.500 0.032 0.000 0.713 57 K HN 0.552 nan 8.250 nan 0.000 0.443 58 Y N 1.567 121.839 120.300 -0.047 0.000 2.069 58 Y HA -0.311 4.239 4.550 -0.000 0.000 0.278 58 Y C 1.772 177.637 175.900 -0.058 0.000 1.175 58 Y CA 1.768 59.837 58.100 -0.051 0.000 1.134 58 Y CB -0.373 38.042 38.460 -0.076 0.000 0.965 58 Y HN -0.033 nan 8.280 nan 0.000 0.498 59 L N 0.272 121.459 121.223 -0.061 0.000 2.093 59 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 59 L C 2.197 178.945 176.870 -0.204 0.000 1.085 59 L CA 1.833 56.575 54.840 -0.164 0.000 0.755 59 L CB -0.441 41.650 42.059 0.052 0.000 0.904 59 L HN 0.214 nan 8.230 nan 0.000 0.435 60 K N -0.433 119.896 120.400 -0.119 0.000 2.486 60 K HA 0.081 4.401 4.320 -0.000 0.000 0.194 60 K C 0.615 177.145 176.600 -0.116 0.000 1.033 60 K CA 0.210 56.441 56.287 -0.093 0.000 1.004 60 K CB 0.063 32.536 32.500 -0.044 0.000 0.798 60 K HN 0.072 nan 8.250 nan 0.000 0.495 61 M N 0.456 119.950 119.600 -0.176 0.000 2.879 61 M HA -0.229 4.251 4.480 -0.000 0.000 0.210 61 M C 0.213 176.462 176.300 -0.085 0.000 0.550 61 M CA 0.823 56.027 55.300 -0.159 0.000 0.732 61 M CB -1.203 31.317 32.600 -0.134 0.000 2.662 61 M HN 0.214 nan 8.290 nan 0.000 0.516 62 E N 0.064 120.227 120.200 -0.061 0.000 2.299 62 E HA 0.027 4.377 4.350 -0.000 0.000 0.193 62 E C 0.566 177.159 176.600 -0.012 0.000 0.998 62 E CA 1.001 57.384 56.400 -0.027 0.000 0.851 62 E CB 0.081 29.772 29.700 -0.015 0.000 0.795 62 E HN 0.828 nan 8.360 nan 0.000 0.492 63 N N 0.191 118.886 118.700 -0.008 0.000 2.571 63 N HA 0.215 4.955 4.740 -0.000 0.000 0.273 63 N C -1.025 174.501 175.510 0.026 0.000 1.340 63 N CA -0.775 52.288 53.050 0.021 0.000 0.789 63 N CB 1.662 40.177 38.487 0.047 0.000 1.514 63 N HN -0.115 nan 8.380 nan 0.000 0.499 64 S N -0.804 114.935 115.700 0.065 0.000 2.632 64 S HA 0.907 5.377 4.470 -0.000 0.000 0.289 64 S C -0.445 174.255 174.600 0.166 0.000 1.115 64 S CA -0.903 57.368 58.200 0.119 0.000 0.889 64 S CB 1.202 64.441 63.200 0.064 0.000 1.116 64 S HN 0.938 nan 8.310 nan 0.000 0.486 65 M N -0.851 118.890 119.600 0.234 0.000 2.694 65 M HA 0.533 5.013 4.480 -0.000 0.000 0.276 65 M C -0.500 175.889 176.300 0.148 0.000 1.167 65 M CA -0.766 54.626 55.300 0.153 0.000 0.849 65 M CB 1.433 34.100 32.600 0.110 0.000 1.705 65 M HN 0.549 nan 8.290 nan 0.000 0.504 66 S N 1.634 117.389 115.700 0.092 0.000 2.643 66 S HA -0.037 4.433 4.470 -0.000 0.000 0.310 66 S C 0.990 175.644 174.600 0.090 0.000 1.253 66 S CA 0.334 58.580 58.200 0.076 0.000 1.047 66 S CB 0.056 63.287 63.200 0.051 0.000 0.767 66 S HN 0.843 nan 8.310 nan 0.000 0.498 67 N N 3.892 122.648 118.700 0.094 0.000 2.027 67 N HA -0.191 4.549 4.740 -0.000 0.000 0.200 67 N C 1.474 177.055 175.510 0.119 0.000 1.042 67 N CA 2.318 55.432 53.050 0.108 0.000 0.871 67 N CB -0.642 37.874 38.487 0.048 0.000 1.063 67 N HN 0.693 nan 8.380 nan 0.000 0.438 68 E N -0.417 119.828 120.200 0.076 0.000 2.153 68 E HA -0.075 4.275 4.350 -0.000 0.000 0.194 68 E C 1.983 178.732 176.600 0.249 0.000 0.988 68 E CA 1.337 57.845 56.400 0.179 0.000 0.811 68 E CB -0.397 29.331 29.700 0.047 0.000 0.746 68 E HN 0.430 nan 8.360 nan 0.000 0.466 69 T N 1.013 115.645 114.554 0.130 0.000 2.643 69 T HA -0.181 4.169 4.350 -0.000 0.000 0.264 69 T C 1.902 176.626 174.700 0.040 0.000 1.045 69 T CA 1.152 63.302 62.100 0.084 0.000 1.155 69 T CB -0.402 68.489 68.868 0.039 0.000 0.863 69 T HN 0.077 nan 8.240 nan 0.000 0.420 70 I N 1.092 121.635 120.570 -0.045 0.000 2.151 70 I HA -0.227 3.943 4.170 -0.000 0.000 0.243 70 I C 2.281 178.402 176.117 0.006 0.000 1.080 70 I CA 1.662 62.832 61.300 -0.217 0.000 1.339 70 I CB -0.564 37.042 38.000 -0.657 0.000 1.039 70 I HN 0.343 nan 8.210 nan 0.000 0.409 71 H N 0.034 119.184 119.070 0.132 0.000 2.387 71 H HA -0.109 4.447 4.556 -0.000 0.000 0.299 71 H C 2.082 177.524 175.328 0.189 0.000 1.090 71 H CA 2.024 58.230 56.048 0.264 0.000 1.332 71 H CB -0.197 29.767 29.762 0.337 0.000 1.386 71 H HN 0.384 nan 8.280 nan 0.000 0.516 72 L N -0.230 121.094 121.223 0.168 0.000 2.201 72 L HA -0.148 4.192 4.340 -0.000 0.000 0.212 72 L C 2.229 179.092 176.870 -0.012 0.000 1.105 72 L CA 0.710 55.580 54.840 0.050 0.000 0.775 72 L CB -0.261 41.857 42.059 0.097 0.000 0.913 72 L HN 0.373 nan 8.230 nan 0.000 0.440 73 L N -1.839 119.364 121.223 -0.034 0.000 2.068 73 L HA -0.150 4.190 4.340 -0.000 0.000 0.204 73 L C 2.532 179.358 176.870 -0.073 0.000 1.076 73 L CA 0.949 55.738 54.840 -0.086 0.000 0.753 73 L CB -0.480 41.469 42.059 -0.184 0.000 0.910 73 L HN 0.068 nan 8.230 nan 0.000 0.439 74 F N 0.196 120.092 119.950 -0.089 0.000 2.063 74 F HA -0.322 4.205 4.527 -0.000 0.000 0.298 74 F C 3.044 178.738 175.800 -0.177 0.000 1.109 74 F CA 1.910 59.845 58.000 -0.108 0.000 1.212 74 F CB -0.941 37.986 39.000 -0.122 0.000 0.973 74 F HN 0.007 nan 8.300 nan 0.000 0.480 75 S N -0.558 115.124 115.700 -0.030 0.000 2.356 75 S HA -0.174 4.296 4.470 -0.000 0.000 0.223 75 S C 2.318 176.951 174.600 0.054 0.000 1.032 75 S CA 1.153 59.296 58.200 -0.094 0.000 1.005 75 S CB -0.688 62.447 63.200 -0.108 0.000 0.867 75 S HN 0.334 nan 8.310 nan 0.000 0.449 76 A N 1.754 124.626 122.820 0.087 0.000 1.986 76 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 76 A C 2.027 179.701 177.584 0.150 0.000 1.171 76 A CA 1.873 53.994 52.037 0.141 0.000 0.640 76 A CB -1.089 17.941 19.000 0.050 0.000 0.811 76 A HN 0.769 nan 8.150 nan 0.000 0.451 77 N N -0.717 118.041 118.700 0.097 0.000 2.120 77 N HA -0.176 4.564 4.740 -0.000 0.000 0.188 77 N C 2.033 177.662 175.510 0.199 0.000 1.024 77 N CA 1.216 54.362 53.050 0.160 0.000 0.852 77 N CB -0.109 38.482 38.487 0.172 0.000 1.003 77 N HN 0.522 nan 8.380 nan 0.000 0.424 78 R N -0.251 120.174 120.500 -0.124 0.000 2.073 78 R HA -0.142 4.198 4.340 -0.000 0.000 0.234 78 R C 2.048 178.281 176.300 -0.111 0.000 1.134 78 R CA 1.819 57.671 56.100 -0.413 0.000 0.952 78 R CB -0.419 29.327 30.300 -0.923 0.000 0.850 78 R HN 0.391 nan 8.270 nan 0.000 0.433 79 W N 1.802 123.053 121.300 -0.082 0.000 2.341 79 W HA -0.208 4.452 4.660 -0.000 0.000 0.283 79 W C 2.058 178.574 176.519 -0.005 0.000 1.215 79 W CA 1.430 58.744 57.345 -0.051 0.000 1.211 79 W CB -0.044 29.365 29.460 -0.085 0.000 1.131 79 W HN 0.351 nan 8.180 nan 0.000 0.552 80 E N -1.202 119.138 120.200 0.234 0.000 2.427 80 E HA -0.157 4.193 4.350 -0.000 0.000 0.196 80 E C 1.026 177.590 176.600 -0.061 0.000 1.028 80 E CA 1.258 57.701 56.400 0.072 0.000 0.864 80 E CB -0.457 29.243 29.700 0.000 0.000 0.813 80 E HN 0.416 nan 8.360 nan 0.000 0.514 81 H N -0.558 118.591 119.070 0.132 0.000 2.582 81 H HA 0.196 4.751 4.556 -0.000 0.000 0.269 81 H C 1.523 176.893 175.328 0.071 0.000 0.962 81 H CA 0.477 56.597 56.048 0.121 0.000 1.230 81 H CB 0.222 30.124 29.762 0.232 0.000 1.445 81 H HN 0.035 nan 8.280 nan 0.000 0.528 82 M N 0.817 120.504 119.600 0.145 0.000 2.252 82 M HA -0.238 4.242 4.480 -0.000 0.000 0.257 82 M C 1.765 178.088 176.300 0.038 0.000 1.077 82 M CA 1.128 56.457 55.300 0.048 0.000 1.066 82 M CB -0.632 31.975 32.600 0.011 0.000 1.380 82 M HN 0.386 nan 8.290 nan 0.000 0.412 83 N N -0.177 118.554 118.700 0.053 0.000 2.207 83 N HA -0.121 4.619 4.740 -0.000 0.000 0.182 83 N C 1.667 177.184 175.510 0.012 0.000 1.020 83 N CA 0.912 53.976 53.050 0.022 0.000 0.858 83 N CB 0.039 38.537 38.487 0.019 0.000 0.991 83 N HN 0.491 nan 8.380 nan 0.000 0.427 84 E N 0.833 121.047 120.200 0.023 0.000 2.012 84 E HA -0.164 4.186 4.350 -0.000 0.000 0.197 84 E C 2.074 178.676 176.600 0.003 0.000 1.007 84 E CA 1.112 57.524 56.400 0.021 0.000 0.816 84 E CB -0.003 29.727 29.700 0.050 0.000 0.762 84 E HN 0.221 nan 8.360 nan 0.000 0.451 85 I N 1.253 121.815 120.570 -0.013 0.000 2.145 85 I HA -0.336 3.834 4.170 -0.000 0.000 0.244 85 I C 2.538 178.624 176.117 -0.051 0.000 1.075 85 I CA 1.570 62.814 61.300 -0.092 0.000 1.332 85 I CB -1.183 36.706 38.000 -0.185 0.000 1.033 85 I HN 0.212 nan 8.210 nan 0.000 0.410 86 K N 1.091 121.468 120.400 -0.040 0.000 2.044 86 K HA -0.177 4.143 4.320 -0.000 0.000 0.210 86 K C 2.302 178.942 176.600 0.066 0.000 1.049 86 K CA 2.151 58.417 56.287 -0.035 0.000 0.927 86 K CB 0.099 32.520 32.500 -0.131 0.000 0.713 86 K HN 0.303 nan 8.250 nan 0.000 0.443 87 S N 1.358 117.079 115.700 0.035 0.000 2.355 87 S HA -0.112 4.357 4.470 -0.000 0.000 0.222 87 S C 1.965 176.599 174.600 0.056 0.000 1.031 87 S CA 1.076 59.305 58.200 0.048 0.000 0.993 87 S CB -0.334 62.883 63.200 0.029 0.000 0.859 87 S HN 0.225 nan 8.310 nan 0.000 0.453 88 L N 1.222 122.467 121.223 0.037 0.000 1.955 88 L HA -0.115 4.225 4.340 -0.000 0.000 0.213 88 L C 2.455 179.359 176.870 0.056 0.000 1.072 88 L CA 1.376 56.239 54.840 0.039 0.000 0.755 88 L CB -0.899 41.167 42.059 0.012 0.000 0.888 88 L HN 0.269 nan 8.230 nan 0.000 0.432 89 L N -0.466 120.784 121.223 0.045 0.000 2.127 89 L HA -0.255 4.084 4.340 -0.000 0.000 0.211 89 L C 2.604 179.520 176.870 0.077 0.000 1.089 89 L CA 1.119 55.986 54.840 0.046 0.000 0.757 89 L CB -0.450 41.639 42.059 0.050 0.000 0.899 89 L HN 0.293 nan 8.230 nan 0.000 0.434 90 L N -0.377 120.942 121.223 0.159 0.000 2.017 90 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 90 L C 2.639 179.554 176.870 0.076 0.000 1.073 90 L CA 1.425 56.351 54.840 0.143 0.000 0.745 90 L CB -0.348 41.814 42.059 0.171 0.000 0.894 90 L HN 0.175 nan 8.230 nan 0.000 0.432 91 K N -0.426 120.016 120.400 0.070 0.000 2.360 91 K HA -0.071 4.249 4.320 -0.000 0.000 0.201 91 K C 1.134 177.770 176.600 0.060 0.000 1.046 91 K CA 0.857 57.177 56.287 0.056 0.000 0.945 91 K CB -0.032 32.498 32.500 0.050 0.000 0.750 91 K HN 0.532 nan 8.250 nan 0.000 0.464 92 G N 1.115 109.958 108.800 0.072 0.000 2.138 92 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.193 92 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.193 92 G C 0.087 175.097 174.900 0.183 0.000 0.998 92 G CA -0.402 44.760 45.100 0.104 0.000 0.668 92 G HN 0.149 nan 8.290 nan 0.000 0.516 93 I N 0.042 120.706 120.570 0.157 0.000 2.532 93 I HA 0.482 4.652 4.170 -0.000 0.000 0.292 93 I C 0.662 176.971 176.117 0.320 0.000 1.014 93 I CA -0.843 60.579 61.300 0.202 0.000 1.340 93 I CB 0.614 38.682 38.000 0.113 0.000 1.422 93 I HN 0.015 nan 8.210 nan 0.000 0.528 94 W N 4.020 125.325 121.300 0.009 0.000 2.359 94 W HA 0.501 5.161 4.660 -0.000 0.000 0.344 94 W C -0.492 176.037 176.519 0.016 0.000 1.170 94 W CA -0.606 56.753 57.345 0.022 0.000 1.296 94 W CB 0.698 30.188 29.460 0.049 0.000 1.197 94 W HN -0.033 nan 8.180 nan 0.000 0.618 95 V N 3.103 123.155 119.914 0.229 0.000 2.443 95 V HA 0.381 4.500 4.120 -0.000 0.000 0.293 95 V C -0.683 175.570 176.094 0.266 0.000 1.021 95 V CA -1.038 61.332 62.300 0.117 0.000 0.848 95 V CB 1.354 33.043 31.823 -0.222 0.000 0.998 95 V HN 0.247 nan 8.190 nan 0.000 0.424 96 V N 4.299 124.340 119.914 0.211 0.000 2.459 96 V HA 0.518 4.637 4.120 -0.000 0.000 0.295 96 V C -0.306 175.882 176.094 0.157 0.000 1.029 96 V CA -0.389 62.041 62.300 0.218 0.000 0.874 96 V CB 1.756 33.659 31.823 0.133 0.000 0.985 96 V HN 0.973 nan 8.190 nan 0.000 0.438 97 C N 4.044 123.503 119.300 0.266 0.000 2.482 97 C HA 0.563 5.023 4.460 -0.000 0.000 0.317 97 C C -0.699 174.479 174.990 0.313 0.000 1.197 97 C CA -0.802 58.371 59.018 0.259 0.000 1.432 97 C CB 1.103 29.049 27.740 0.343 0.000 2.062 97 C HN 0.913 nan 8.230 nan 0.000 0.471 98 D N 5.234 125.807 120.400 0.289 0.000 2.336 98 D HA 0.471 5.111 4.640 -0.000 0.000 0.249 98 D C 0.127 176.651 176.300 0.373 0.000 1.213 98 D CA 0.803 54.986 54.000 0.304 0.000 0.870 98 D CB 0.384 41.353 40.800 0.283 0.000 1.076 98 D HN 0.650 nan 8.370 nan 0.000 0.483 99 R N 0.507 121.243 120.500 0.394 0.000 1.430 99 R HA -0.239 4.101 4.340 -0.000 0.000 0.469 99 R C -1.043 175.606 176.300 0.581 0.000 1.339 99 R CA 0.356 56.717 56.100 0.435 0.000 1.404 99 R CB -0.753 29.746 30.300 0.333 0.000 3.597 99 R HN 0.554 nan 8.270 nan 0.000 0.523 100 Y N -0.948 119.515 120.300 0.272 0.000 3.080 100 Y HA 0.518 5.067 4.550 -0.000 0.000 0.254 100 Y C 0.792 176.608 175.900 -0.140 0.000 2.152 100 Y CA 0.349 58.485 58.100 0.060 0.000 1.006 100 Y CB -0.125 38.373 38.460 0.062 0.000 2.289 100 Y HN 0.578 nan 8.280 nan 0.000 0.403 101 A N 0.171 122.619 122.820 -0.620 0.000 1.902 101 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 101 A C 1.740 179.266 177.584 -0.097 0.000 1.181 101 A CA 2.199 53.936 52.037 -0.500 0.000 0.623 101 A CB -1.425 17.153 19.000 -0.703 0.000 0.818 101 A HN 0.722 nan 8.150 nan 0.000 0.443 102 Y N 0.570 121.014 120.300 0.240 0.000 2.102 102 Y HA -0.239 4.310 4.550 -0.000 0.000 0.280 102 Y C 2.995 179.154 175.900 0.432 0.000 1.178 102 Y CA 1.254 59.511 58.100 0.262 0.000 1.146 102 Y CB -1.224 37.357 38.460 0.202 0.000 0.968 102 Y HN 0.223 nan 8.280 nan 0.000 0.504 103 S N 0.081 116.098 115.700 0.528 0.000 2.359 103 S HA -0.234 4.235 4.470 -0.000 0.000 0.222 103 S C 2.494 177.212 174.600 0.197 0.000 1.038 103 S CA 1.438 59.859 58.200 0.368 0.000 1.051 103 S CB -1.207 62.101 63.200 0.180 0.000 0.944 103 S HN 0.693 nan 8.310 nan 0.000 0.433 104 G N 1.319 110.154 108.800 0.058 0.000 2.586 104 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 104 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 104 G C 1.486 176.564 174.900 0.297 0.000 1.216 104 G CA 1.445 46.602 45.100 0.096 0.000 0.786 104 G HN 0.438 nan 8.290 nan 0.000 0.583 105 V N 1.548 121.667 119.914 0.342 0.000 2.343 105 V HA -0.124 3.996 4.120 -0.000 0.000 0.247 105 V C 3.304 179.486 176.094 0.148 0.000 1.051 105 V CA 2.157 64.628 62.300 0.284 0.000 1.036 105 V CB -0.936 31.082 31.823 0.325 0.000 0.654 105 V HN 0.537 nan 8.190 nan 0.000 0.451 106 A N -1.340 121.582 122.820 0.170 0.000 1.897 106 A HA -0.163 4.157 4.320 -0.000 0.000 0.215 106 A C 2.075 179.563 177.584 -0.160 0.000 1.181 106 A CA 1.549 53.507 52.037 -0.132 0.000 0.620 106 A CB -0.663 17.944 19.000 -0.654 0.000 0.821 106 A HN 0.551 nan 8.150 nan 0.000 0.443 107 Y N 0.351 120.559 120.300 -0.153 0.000 2.109 107 Y HA -0.187 4.363 4.550 -0.000 0.000 0.285 107 Y C 3.166 178.979 175.900 -0.146 0.000 1.131 107 Y CA 1.711 59.710 58.100 -0.169 0.000 1.121 107 Y CB -0.377 38.022 38.460 -0.101 0.000 0.987 107 Y HN 0.275 nan 8.280 nan 0.000 0.495 108 S N -0.446 115.345 115.700 0.151 0.000 2.359 108 S HA -0.291 4.179 4.470 -0.000 0.000 0.222 108 S C 2.280 176.866 174.600 -0.023 0.000 1.038 108 S CA 1.737 60.001 58.200 0.106 0.000 1.051 108 S CB -0.805 62.480 63.200 0.142 0.000 0.944 108 S HN 0.563 nan 8.310 nan 0.000 0.433 109 S N 1.156 116.818 115.700 -0.064 0.000 2.383 109 S HA -0.032 4.438 4.470 -0.000 0.000 0.227 109 S C 1.947 176.471 174.600 -0.125 0.000 1.026 109 S CA 1.578 59.709 58.200 -0.116 0.000 0.981 109 S CB -0.871 62.221 63.200 -0.180 0.000 0.818 109 S HN 0.520 nan 8.310 nan 0.000 0.472 110 G N 1.148 109.857 108.800 -0.152 0.000 2.616 110 G HA2 0.111 4.071 3.960 -0.000 0.000 0.215 110 G HA3 0.111 4.071 3.960 -0.000 0.000 0.215 110 G C 1.780 176.593 174.900 -0.145 0.000 1.284 110 G CA 0.977 45.982 45.100 -0.159 0.000 0.823 110 G HN 0.784 nan 8.290 nan 0.000 0.569 111 A N 0.142 122.831 122.820 -0.218 0.000 1.877 111 A HA 0.142 4.461 4.320 -0.000 0.000 0.216 111 A C 2.321 179.861 177.584 -0.073 0.000 1.186 111 A CA 1.330 53.244 52.037 -0.205 0.000 0.620 111 A CB -0.433 18.256 19.000 -0.518 0.000 0.822 111 A HN 0.337 nan 8.150 nan 0.000 0.443 112 L N -0.768 120.432 121.223 -0.039 0.000 2.592 112 L HA 0.079 4.419 4.340 -0.000 0.000 0.227 112 L C 0.122 176.983 176.870 -0.015 0.000 1.127 112 L CA -0.138 54.721 54.840 0.032 0.000 0.884 112 L CB -0.540 41.581 42.059 0.104 0.000 1.065 112 L HN 0.393 nan 8.230 nan 0.000 0.457 113 N N 1.644 120.317 118.700 -0.046 0.000 2.707 113 N HA -0.181 4.559 4.740 -0.000 0.000 0.253 113 N C -0.380 175.081 175.510 -0.083 0.000 0.998 113 N CA 0.773 53.786 53.050 -0.062 0.000 0.751 113 N CB -0.879 37.580 38.487 -0.047 0.000 0.920 113 N HN 0.307 nan 8.380 nan 0.000 0.539 114 L N 0.342 121.508 121.223 -0.095 0.000 2.379 114 L HA 0.272 4.612 4.340 -0.000 0.000 0.269 114 L C 1.416 178.224 176.870 -0.103 0.000 1.084 114 L CA -0.621 54.140 54.840 -0.131 0.000 0.802 114 L CB 0.803 42.780 42.059 -0.137 0.000 1.175 114 L HN 0.175 nan 8.230 nan 0.000 0.448 115 N N 1.773 120.417 118.700 -0.094 0.000 2.412 115 N HA -0.068 4.672 4.740 -0.000 0.000 0.254 115 N C 0.668 176.160 175.510 -0.030 0.000 1.232 115 N CA 0.129 53.148 53.050 -0.051 0.000 0.880 115 N CB 0.867 39.345 38.487 -0.016 0.000 1.076 115 N HN 0.633 nan 8.380 nan 0.000 0.458 116 K N 1.959 122.288 120.400 -0.118 0.000 2.009 116 K HA -0.158 4.162 4.320 -0.000 0.000 0.210 116 K C 1.626 178.148 176.600 -0.130 0.000 1.049 116 K CA 1.933 58.098 56.287 -0.204 0.000 0.929 116 K CB -0.194 32.072 32.500 -0.390 0.000 0.714 116 K HN 0.621 nan 8.250 nan 0.000 0.440 117 T N 0.090 114.594 114.554 -0.083 0.000 2.607 117 T HA -0.228 4.121 4.350 -0.000 0.000 0.267 117 T C 1.176 175.880 174.700 0.007 0.000 1.049 117 T CA 1.840 63.904 62.100 -0.060 0.000 1.162 117 T CB -0.491 68.368 68.868 -0.016 0.000 0.863 117 T HN 0.491 nan 8.240 nan 0.000 0.424 118 W N 0.727 121.976 121.300 -0.086 0.000 2.308 118 W HA -0.258 4.402 4.660 -0.001 0.000 0.301 118 W C 2.442 178.944 176.519 -0.029 0.000 1.220 118 W CA 0.823 58.136 57.345 -0.053 0.000 1.240 118 W CB -0.692 28.724 29.460 -0.073 0.000 1.142 118 W HN 0.272 nan 8.180 nan 0.000 0.521 119 C N -0.523 118.827 119.300 0.084 0.000 2.486 119 C HA -0.104 4.356 4.460 -0.000 0.000 0.279 119 C C 2.734 177.829 174.990 0.175 0.000 1.302 119 C CA 1.265 60.295 59.018 0.022 0.000 1.720 119 C CB -1.257 26.451 27.740 -0.052 0.000 2.030 119 C HN 0.347 nan 8.230 nan 0.000 0.490 120 M N 0.760 120.381 119.600 0.036 0.000 2.159 120 M HA -0.157 4.322 4.480 -0.000 0.000 0.263 120 M C 1.972 178.429 176.300 0.261 0.000 1.063 120 M CA 1.490 56.843 55.300 0.089 0.000 1.110 120 M CB -0.771 31.523 32.600 -0.511 0.000 1.374 120 M HN 0.505 nan 8.290 nan 0.000 0.411 121 N N 0.503 119.223 118.700 0.033 0.000 2.037 121 N HA -0.179 4.560 4.740 -0.000 0.000 0.196 121 N C -1.068 174.478 175.510 0.061 0.000 1.034 121 N CA 1.688 54.746 53.050 0.013 0.000 0.861 121 N CB -1.141 37.245 38.487 -0.170 0.000 1.039 121 N HN 0.300 nan 8.380 nan 0.000 0.427 122 P HA -0.055 nan 4.420 nan 0.000 0.223 122 P C 0.276 177.724 177.300 0.246 0.000 1.151 122 P CA 1.344 64.463 63.100 0.032 0.000 0.787 122 P CB 0.094 31.756 31.700 -0.064 0.000 0.788 123 D N -0.856 119.673 120.400 0.215 0.000 2.305 123 D HA -0.038 4.601 4.640 -0.000 0.000 0.206 123 D C 1.137 177.450 176.300 0.023 0.000 0.974 123 D CA 0.352 54.396 54.000 0.074 0.000 0.871 123 D CB -0.400 40.387 40.800 -0.022 0.000 0.947 123 D HN 0.227 nan 8.370 nan 0.000 0.516 124 Q N 0.136 120.087 119.800 0.251 0.000 2.262 124 Q HA 0.141 4.480 4.340 -0.000 0.000 0.298 124 Q C 0.703 176.809 176.000 0.176 0.000 1.083 124 Q CA 1.115 57.035 55.803 0.195 0.000 0.962 124 Q CB 0.141 29.091 28.738 0.354 0.000 1.104 124 Q HN 0.375 nan 8.270 nan 0.000 0.376 125 G N 3.288 112.112 108.800 0.039 0.000 2.336 125 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.194 125 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.194 125 G C 0.051 174.927 174.900 -0.041 0.000 0.999 125 G CA -0.133 45.028 45.100 0.102 0.000 0.669 125 G HN 0.552 nan 8.290 nan 0.000 0.482 126 L N 1.344 122.347 121.223 -0.367 0.000 2.473 126 L HA 0.427 4.767 4.340 -0.000 0.000 0.268 126 L C 1.257 178.140 176.870 0.022 0.000 1.215 126 L CA -0.635 53.889 54.840 -0.527 0.000 0.823 126 L CB 0.469 42.043 42.059 -0.809 0.000 1.099 126 L HN 0.115 nan 8.230 nan 0.000 0.483 127 I N 1.877 122.533 120.570 0.144 0.000 2.668 127 I HA -0.075 4.095 4.170 -0.000 0.000 0.285 127 I C 0.694 176.924 176.117 0.188 0.000 1.168 127 I CA 0.531 61.948 61.300 0.195 0.000 1.424 127 I CB 0.247 38.346 38.000 0.165 0.000 1.377 127 I HN 0.470 nan 8.210 nan 0.000 0.560 128 K N 8.868 129.273 120.400 0.009 0.000 2.350 128 K HA 0.273 4.593 4.320 -0.000 0.000 0.279 128 K C -2.236 174.271 176.600 -0.154 0.000 1.027 128 K CA -1.322 54.892 56.287 -0.121 0.000 0.969 128 K CB 0.669 33.051 32.500 -0.197 0.000 0.954 128 K HN 0.227 nan 8.250 nan 0.000 0.474 129 P HA 0.089 nan 4.420 nan 0.000 0.279 129 P C -0.525 176.502 177.300 -0.456 0.000 1.282 129 P CA -0.200 62.408 63.100 -0.820 0.000 0.788 129 P CB 0.612 31.506 31.700 -1.342 0.000 1.139 130 D N -1.469 118.680 120.400 -0.418 0.000 2.216 130 D HA 0.118 4.758 4.640 -0.000 0.000 0.208 130 D C 0.256 176.372 176.300 -0.307 0.000 0.960 130 D CA 0.953 54.772 54.000 -0.301 0.000 0.861 130 D CB 0.320 40.947 40.800 -0.287 0.000 0.985 130 D HN 0.021 nan 8.370 nan 0.000 0.493 131 V N 0.227 119.878 119.914 -0.439 0.000 3.077 131 V HA 0.274 4.394 4.120 -0.000 0.000 0.299 131 V C -1.569 174.075 176.094 -0.749 0.000 1.276 131 V CA -0.772 61.212 62.300 -0.526 0.000 0.993 131 V CB 2.769 34.234 31.823 -0.598 0.000 1.076 131 V HN -0.253 nan 8.190 nan 0.000 0.434 132 V N 5.267 124.693 119.914 -0.814 0.000 2.409 132 V HA 0.541 4.661 4.120 -0.000 0.000 0.291 132 V C -0.933 174.460 176.094 -1.169 0.000 1.020 132 V CA -0.487 61.246 62.300 -0.945 0.000 0.848 132 V CB 1.513 32.739 31.823 -0.996 0.000 0.990 132 V HN 0.646 nan 8.190 nan 0.000 0.430 133 F N 4.559 124.091 119.950 -0.696 0.000 2.350 133 F HA 0.363 4.889 4.527 -0.000 0.000 0.365 133 F C -0.096 175.413 175.800 -0.485 0.000 1.122 133 F CA -0.885 56.743 58.000 -0.619 0.000 1.139 133 F CB 0.511 39.071 39.000 -0.733 0.000 1.220 133 F HN 0.537 nan 8.300 nan 0.000 0.499 134 Y N 4.797 124.790 120.300 -0.512 0.000 2.556 134 Y HA 0.404 4.954 4.550 -0.000 0.000 0.352 134 Y C -0.470 175.355 175.900 -0.125 0.000 1.006 134 Y CA -1.113 56.744 58.100 -0.405 0.000 1.277 134 Y CB 0.301 38.488 38.460 -0.455 0.000 1.136 134 Y HN 0.361 nan 8.280 nan 0.000 0.523 135 L N 6.627 127.610 121.223 -0.401 0.000 2.415 135 L HA 0.061 4.401 4.340 -0.000 0.000 0.269 135 L C 0.300 176.862 176.870 -0.514 0.000 1.244 135 L CA 0.299 54.969 54.840 -0.284 0.000 1.113 135 L CB -1.007 41.007 42.059 -0.075 0.000 1.352 135 L HN 0.627 nan 8.230 nan 0.000 0.433 136 N N 1.523 119.933 118.700 -0.484 0.000 2.416 136 N HA 0.295 5.035 4.740 -0.000 0.000 0.271 136 N C -0.353 175.120 175.510 -0.061 0.000 1.245 136 N CA -0.293 52.580 53.050 -0.295 0.000 0.940 136 N CB 0.595 39.149 38.487 0.112 0.000 1.175 136 N HN 0.338 nan 8.380 nan 0.000 0.483 137 V N 2.027 121.948 119.914 0.012 0.000 2.919 137 V HA 0.733 4.853 4.120 -0.000 0.000 0.316 137 V C -2.391 173.785 176.094 0.136 0.000 1.077 137 V CA -2.390 59.933 62.300 0.040 0.000 0.977 137 V CB 1.553 33.411 31.823 0.059 0.000 1.039 137 V HN 0.479 nan 8.190 nan 0.000 0.441 138 P HA 0.265 nan 4.420 nan 0.000 0.269 138 P C -2.323 174.955 177.300 -0.036 0.000 1.209 138 P CA -1.310 61.728 63.100 -0.104 0.000 0.776 138 P CB 0.159 31.817 31.700 -0.069 0.000 0.876 139 P HA -0.225 nan 4.420 nan 0.000 0.218 139 P C 0.813 178.152 177.300 0.066 0.000 1.152 139 P CA 1.951 65.054 63.100 0.006 0.000 0.857 139 P CB -0.343 31.318 31.700 -0.064 0.000 0.787 140 N N -3.384 115.331 118.700 0.025 0.000 2.280 140 N HA -0.066 4.674 4.740 -0.000 0.000 0.192 140 N C 1.400 176.911 175.510 0.001 0.000 1.109 140 N CA -0.149 52.904 53.050 0.005 0.000 0.855 140 N CB -1.256 37.224 38.487 -0.013 0.000 0.974 140 N HN 0.058 nan 8.380 nan 0.000 0.482 141 Y N 1.475 121.743 120.300 -0.054 0.000 2.181 141 Y HA -0.021 4.529 4.550 -0.000 0.000 0.288 141 Y C 2.486 178.344 175.900 -0.069 0.000 1.146 141 Y CA 1.454 59.525 58.100 -0.048 0.000 1.164 141 Y CB -0.491 37.959 38.460 -0.017 0.000 0.982 141 Y HN 0.192 nan 8.280 nan 0.000 0.515 142 A N 0.675 123.534 122.820 0.064 0.000 1.917 142 A HA -0.340 3.980 4.320 -0.000 0.000 0.219 142 A C 2.109 179.524 177.584 -0.281 0.000 1.182 142 A CA 2.094 54.134 52.037 0.005 0.000 0.633 142 A CB -1.189 17.910 19.000 0.165 0.000 0.819 142 A HN 0.725 nan 8.150 nan 0.000 0.448 143 Q N 0.424 119.886 119.800 -0.563 0.000 2.585 143 Q HA -0.207 4.133 4.340 -0.000 0.000 0.219 143 Q C 0.780 176.436 176.000 -0.573 0.000 0.984 143 Q CA 1.655 56.810 55.803 -1.081 0.000 0.915 143 Q CB -0.879 27.394 28.738 -0.774 0.000 0.967 143 Q HN 0.963 nan 8.270 nan 0.000 0.530 144 N N -0.708 117.799 118.700 -0.321 0.000 2.205 144 N HA 0.094 4.834 4.740 -0.000 0.000 0.201 144 N C -0.036 175.427 175.510 -0.079 0.000 1.128 144 N CA -0.638 52.305 53.050 -0.178 0.000 0.867 144 N CB 0.378 38.748 38.487 -0.195 0.000 0.996 144 N HN 0.017 nan 8.380 nan 0.000 0.503 148 Y N 1.779 122.101 120.300 0.036 0.000 2.745 148 Y HA 0.340 4.890 4.550 -0.000 0.000 0.335 148 Y C 1.414 177.343 175.900 0.049 0.000 1.212 148 Y CA 1.965 60.096 58.100 0.052 0.000 1.535 148 Y CB 0.233 38.723 38.460 0.049 0.000 1.220 148 Y HN 0.210 nan 8.280 nan 0.000 0.531 149 G N 3.729 112.329 108.800 -0.333 0.000 2.154 149 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.186 149 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.186 149 G C 0.701 175.553 174.900 -0.079 0.000 1.000 149 G CA 0.267 45.266 45.100 -0.169 0.000 0.664 149 G HN 0.705 nan 8.290 nan 0.000 0.513 150 E N -0.229 119.927 120.200 -0.073 0.000 2.250 150 E HA 0.235 4.585 4.350 -0.000 0.000 0.192 150 E C 0.790 177.352 176.600 -0.063 0.000 0.986 150 E CA 0.522 56.896 56.400 -0.043 0.000 0.849 150 E CB 0.276 29.962 29.700 -0.023 0.000 0.797 150 E HN 0.588 nan 8.360 nan 0.000 0.482 151 E N 0.422 120.571 120.200 -0.086 0.000 2.235 151 E HA 0.224 4.574 4.350 -0.000 0.000 0.265 151 E C 0.535 177.065 176.600 -0.117 0.000 0.940 151 E CA -0.487 55.857 56.400 -0.094 0.000 0.819 151 E CB 2.111 31.774 29.700 -0.061 0.000 1.206 151 E HN 0.020 nan 8.360 nan 0.000 0.409 152 I N 1.007 121.462 120.570 -0.193 0.000 2.315 152 I HA -0.323 3.847 4.170 -0.000 0.000 0.251 152 I C 0.828 176.917 176.117 -0.047 0.000 1.125 152 I CA 1.657 62.824 61.300 -0.223 0.000 1.392 152 I CB 0.139 37.853 38.000 -0.476 0.000 1.065 152 I HN 0.496 nan 8.210 nan 0.000 0.424 153 Y N 0.890 121.237 120.300 0.079 0.000 2.457 153 Y HA 0.213 4.763 4.550 -0.000 0.000 0.263 153 Y C 0.875 176.811 175.900 0.060 0.000 1.164 153 Y CA -0.511 57.666 58.100 0.129 0.000 1.274 153 Y CB -0.413 38.223 38.460 0.294 0.000 1.097 153 Y HN 0.220 nan 8.280 nan 0.000 0.523 154 E N 1.808 122.037 120.200 0.049 0.000 2.467 154 E HA 0.046 4.396 4.350 -0.000 0.000 0.321 154 E C 0.005 176.518 176.600 -0.144 0.000 1.388 154 E CA 0.034 56.265 56.400 -0.281 0.000 1.508 154 E CB -0.171 29.108 29.700 -0.702 0.000 1.250 154 E HN 0.154 nan 8.360 nan 0.000 0.500 155 K N 1.123 121.586 120.400 0.105 0.000 2.471 155 K HA 0.169 4.489 4.320 -0.000 0.000 0.252 155 K C 0.785 177.514 176.600 0.216 0.000 0.938 155 K CA -0.503 55.887 56.287 0.171 0.000 0.796 155 K CB 1.552 34.133 32.500 0.134 0.000 1.161 155 K HN -0.039 nan 8.250 nan 0.000 0.425 156 V N 3.288 123.344 119.914 0.238 0.000 2.231 156 V HA -0.322 3.798 4.120 -0.000 0.000 0.250 156 V C 2.220 178.391 176.094 0.127 0.000 1.058 156 V CA 2.319 64.731 62.300 0.186 0.000 1.022 156 V CB -0.582 31.313 31.823 0.119 0.000 0.640 156 V HN 0.980 nan 8.190 nan 0.000 0.445 157 E N -0.015 120.244 120.200 0.099 0.000 2.095 157 E HA -0.345 4.005 4.350 -0.000 0.000 0.212 157 E C 2.191 178.833 176.600 0.069 0.000 1.044 157 E CA 2.788 59.231 56.400 0.072 0.000 0.857 157 E CB -0.334 29.403 29.700 0.062 0.000 0.764 157 E HN 0.697 nan 8.360 nan 0.000 0.462 158 T N 1.373 115.976 114.554 0.082 0.000 2.622 158 T HA -0.191 4.159 4.350 -0.000 0.000 0.266 158 T C 1.850 176.566 174.700 0.028 0.000 1.047 158 T CA 1.504 63.635 62.100 0.050 0.000 1.159 158 T CB -0.332 68.594 68.868 0.096 0.000 0.863 158 T HN 0.201 nan 8.240 nan 0.000 0.422 159 Q N 1.246 121.103 119.800 0.094 0.000 2.082 159 Q HA -0.193 4.147 4.340 -0.000 0.000 0.211 159 Q C 2.325 178.399 176.000 0.122 0.000 1.002 159 Q CA 1.712 57.589 55.803 0.123 0.000 0.868 159 Q CB -0.424 28.448 28.738 0.223 0.000 0.931 159 Q HN 0.565 nan 8.270 nan 0.000 0.414 160 K N 0.669 121.135 120.400 0.109 0.000 2.032 160 K HA -0.161 4.159 4.320 -0.000 0.000 0.209 160 K C 2.154 178.825 176.600 0.118 0.000 1.048 160 K CA 1.325 57.679 56.287 0.112 0.000 0.927 160 K CB -0.166 32.374 32.500 0.067 0.000 0.712 160 K HN 0.170 nan 8.250 nan 0.000 0.441 161 K N 0.550 120.980 120.400 0.050 0.000 2.160 161 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 161 K C 2.050 178.639 176.600 -0.017 0.000 1.047 161 K CA 1.358 57.651 56.287 0.010 0.000 0.930 161 K CB -0.174 32.309 32.500 -0.028 0.000 0.720 161 K HN 0.190 nan 8.250 nan 0.000 0.450 162 I N -0.777 119.763 120.570 -0.050 0.000 2.400 162 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 162 I C 2.270 178.448 176.117 0.101 0.000 1.109 162 I CA 0.705 61.921 61.300 -0.140 0.000 1.425 162 I CB -0.322 37.437 38.000 -0.402 0.000 1.094 162 I HN 0.070 nan 8.210 nan 0.000 0.425 163 Y N 2.065 122.449 120.300 0.139 0.000 2.315 163 Y HA -0.293 4.257 4.550 -0.000 0.000 0.288 163 Y C 2.359 178.383 175.900 0.206 0.000 1.154 163 Y CA 1.680 59.953 58.100 0.289 0.000 1.229 163 Y CB 0.001 38.601 38.460 0.233 0.000 0.980 163 Y HN 0.117 nan 8.280 nan 0.000 0.540 164 E N -0.246 120.099 120.200 0.241 0.000 2.112 164 E HA -0.102 4.248 4.350 -0.000 0.000 0.190 164 E C 2.206 178.823 176.600 0.028 0.000 0.979 164 E CA 1.884 58.359 56.400 0.125 0.000 0.814 164 E CB -0.330 29.441 29.700 0.119 0.000 0.762 164 E HN 0.616 nan 8.360 nan 0.000 0.460 165 T N -1.789 112.771 114.554 0.010 0.000 2.851 165 T HA -0.112 4.237 4.350 -0.000 0.000 0.262 165 T C 1.675 176.359 174.700 -0.026 0.000 1.043 165 T CA 0.798 62.885 62.100 -0.022 0.000 1.140 165 T CB -0.778 68.005 68.868 -0.142 0.000 0.872 165 T HN 0.061 nan 8.240 nan 0.000 0.446 166 Y N 2.567 122.855 120.300 -0.019 0.000 2.283 166 Y HA -0.078 4.472 4.550 -0.000 0.000 0.285 166 Y C 2.411 178.132 175.900 -0.299 0.000 1.176 166 Y CA 0.646 58.740 58.100 -0.010 0.000 1.229 166 Y CB -0.542 37.935 38.460 0.028 0.000 0.975 166 Y HN 0.268 nan 8.280 nan 0.000 0.537 167 K N -1.012 119.283 120.400 -0.174 0.000 2.281 167 K HA -0.218 4.102 4.320 -0.000 0.000 0.203 167 K C 1.684 178.058 176.600 -0.377 0.000 1.046 167 K CA 1.161 57.265 56.287 -0.305 0.000 0.938 167 K CB -0.334 32.017 32.500 -0.248 0.000 0.737 167 K HN 0.538 nan 8.250 nan 0.000 0.458 168 H N -1.019 117.747 119.070 -0.506 0.000 2.489 168 H HA -0.126 4.430 4.556 -0.000 0.000 0.295 168 H C 1.310 176.224 175.328 -0.690 0.000 1.082 168 H CA 1.301 56.978 56.048 -0.618 0.000 1.295 168 H CB 0.149 29.442 29.762 -0.782 0.000 1.380 168 H HN 0.197 nan 8.280 nan 0.000 0.548 169 F N -0.375 119.305 119.950 -0.450 0.000 2.505 169 F HA 0.214 4.741 4.527 -0.000 0.000 0.289 169 F C 2.603 177.741 175.800 -1.104 0.000 1.101 169 F CA 0.435 57.954 58.000 -0.801 0.000 1.446 169 F CB -0.595 37.555 39.000 -1.416 0.000 1.123 169 F HN -0.026 nan 8.300 nan 0.000 0.564 170 A N -0.400 121.844 122.820 -0.961 0.000 2.171 170 A HA -0.268 4.052 4.320 -0.000 0.000 0.223 170 A C 1.160 178.557 177.584 -0.311 0.000 1.166 170 A CA 1.678 53.286 52.037 -0.715 0.000 0.668 170 A CB -1.471 17.304 19.000 -0.375 0.000 0.807 170 A HN 0.482 nan 8.150 nan 0.000 0.475 171 H N -0.428 118.426 119.070 -0.360 0.000 2.417 171 H HA 0.434 4.990 4.556 -0.000 0.000 0.325 171 H C -0.167 175.007 175.328 -0.256 0.000 1.549 171 H CA 0.338 56.251 56.048 -0.226 0.000 1.476 171 H CB 0.452 30.101 29.762 -0.188 0.000 1.732 171 H HN 0.386 nan 8.280 nan 0.000 0.695 172 E N -0.112 119.833 120.200 -0.425 0.000 7.553 172 E HA -0.162 4.188 4.350 -0.000 0.000 0.426 172 E C 0.103 176.465 176.600 -0.397 0.000 0.455 172 E CA 0.686 56.867 56.400 -0.364 0.000 0.852 172 E CB -1.173 28.257 29.700 -0.451 0.000 0.955 172 E HN 0.835 nan 8.360 nan 0.000 0.262 173 D N 1.912 122.178 120.400 -0.224 0.000 2.303 173 D HA -0.290 4.349 4.640 -0.000 0.000 0.190 173 D C 1.685 177.911 176.300 -0.124 0.000 1.011 173 D CA 2.878 56.810 54.000 -0.114 0.000 0.860 173 D CB -0.808 40.004 40.800 0.020 0.000 0.961 173 D HN 0.808 nan 8.370 nan 0.000 0.453 174 Y N -2.615 117.670 120.300 -0.025 0.000 2.632 174 Y HA 0.096 4.646 4.550 -0.000 0.000 0.301 174 Y C 0.330 176.142 175.900 -0.148 0.000 1.172 174 Y CA -0.801 57.235 58.100 -0.107 0.000 1.328 174 Y CB -0.646 37.751 38.460 -0.106 0.000 1.016 174 Y HN 0.071 nan 8.280 nan 0.000 0.529 175 W N 3.155 124.117 121.300 -0.563 0.000 2.288 175 W HA 0.468 5.128 4.660 -0.000 0.000 0.325 175 W C -1.446 174.907 176.519 -0.277 0.000 1.019 175 W CA -1.483 55.587 57.345 -0.459 0.000 1.403 175 W CB 0.448 29.589 29.460 -0.531 0.000 1.226 175 W HN -0.085 nan 8.180 nan 0.000 0.391 176 I N 6.312 126.628 120.570 -0.423 0.000 2.310 176 I HA 0.015 4.185 4.170 -0.000 0.000 0.287 176 I C 0.855 176.917 176.117 -0.092 0.000 1.073 176 I CA -0.237 60.961 61.300 -0.169 0.000 1.216 176 I CB 0.296 38.255 38.000 -0.069 0.000 1.415 176 I HN 0.298 nan 8.210 nan 0.000 0.480 177 N N 7.958 126.692 118.700 0.057 0.000 2.483 177 N HA 0.221 4.961 4.740 -0.000 0.000 0.264 177 N C -0.960 174.612 175.510 0.104 0.000 1.197 177 N CA 0.419 53.571 53.050 0.170 0.000 0.927 177 N CB 0.875 39.510 38.487 0.247 0.000 1.065 177 N HN 0.494 nan 8.380 nan 0.000 0.461 178 I N 1.956 122.574 120.570 0.080 0.000 2.499 178 I HA 0.055 4.225 4.170 -0.000 0.000 0.288 178 I C -0.446 175.665 176.117 -0.009 0.000 1.048 178 I CA -0.896 60.411 61.300 0.012 0.000 1.062 178 I CB 1.922 39.901 38.000 -0.034 0.000 1.238 178 I HN 0.422 nan 8.210 nan 0.000 0.426 179 D N 5.898 126.290 120.400 -0.013 0.000 2.498 179 D HA 0.204 4.844 4.640 -0.000 0.000 0.229 179 D C 0.870 177.134 176.300 -0.060 0.000 1.188 179 D CA -0.047 53.936 54.000 -0.029 0.000 1.028 179 D CB 0.960 41.746 40.800 -0.023 0.000 1.087 179 D HN 0.616 nan 8.370 nan 0.000 0.510 180 A N 2.764 125.541 122.820 -0.071 0.000 2.261 180 A HA -0.011 4.309 4.320 -0.000 0.000 0.208 180 A C 1.951 179.477 177.584 -0.096 0.000 1.223 180 A CA 0.757 52.757 52.037 -0.062 0.000 0.833 180 A CB -0.626 18.348 19.000 -0.045 0.000 0.830 180 A HN 0.563 nan 8.150 nan 0.000 0.483 181 T N -1.990 112.452 114.554 -0.187 0.000 2.857 181 T HA -0.031 4.319 4.350 -0.000 0.000 0.266 181 T C 1.308 175.913 174.700 -0.158 0.000 1.048 181 T CA 0.450 62.330 62.100 -0.367 0.000 1.139 181 T CB -0.199 68.365 68.868 -0.507 0.000 0.874 181 T HN 0.531 nan 8.240 nan 0.000 0.455 182 R N 1.299 121.749 120.500 -0.083 0.000 3.064 182 R HA 0.355 4.695 4.340 -0.000 0.000 0.280 182 R C 0.282 176.589 176.300 0.012 0.000 1.182 182 R CA -0.304 55.781 56.100 -0.026 0.000 1.155 182 R CB 0.186 30.467 30.300 -0.032 0.000 1.112 182 R HN 0.255 nan 8.270 nan 0.000 0.564 183 K N 0.363 120.774 120.400 0.018 0.000 2.219 183 K HA 0.025 4.345 4.320 -0.000 0.000 0.258 183 K C 1.483 178.099 176.600 0.027 0.000 1.008 183 K CA -0.014 56.290 56.287 0.028 0.000 0.928 183 K CB 0.428 32.941 32.500 0.023 0.000 0.983 183 K HN 0.384 nan 8.250 nan 0.000 0.484 184 I N 1.615 122.203 120.570 0.030 0.000 2.142 184 I HA -0.319 3.851 4.170 -0.000 0.000 0.240 184 I C 1.916 178.061 176.117 0.047 0.000 1.078 184 I CA 1.463 62.781 61.300 0.031 0.000 1.343 184 I CB -0.188 37.822 38.000 0.016 0.000 1.046 184 I HN 0.689 nan 8.210 nan 0.000 0.405 185 E N 0.819 121.043 120.200 0.041 0.000 2.065 185 E HA -0.277 4.073 4.350 -0.000 0.000 0.201 185 E C 1.750 178.385 176.600 0.058 0.000 1.016 185 E CA 1.771 58.208 56.400 0.061 0.000 0.818 185 E CB -0.344 29.379 29.700 0.038 0.000 0.749 185 E HN 0.499 nan 8.360 nan 0.000 0.453 186 D N 0.844 121.259 120.400 0.025 0.000 2.156 186 D HA -0.184 4.456 4.640 -0.000 0.000 0.190 186 D C 2.125 178.415 176.300 -0.016 0.000 0.998 186 D CA 1.155 55.154 54.000 -0.001 0.000 0.842 186 D CB -0.561 40.236 40.800 -0.006 0.000 0.974 186 D HN 0.155 nan 8.370 nan 0.000 0.447 187 I N 0.238 120.804 120.570 -0.006 0.000 2.087 187 I HA -0.356 3.814 4.170 -0.000 0.000 0.240 187 I C 2.438 178.533 176.117 -0.036 0.000 1.054 187 I CA 1.578 62.863 61.300 -0.025 0.000 1.311 187 I CB -0.577 37.422 38.000 -0.002 0.000 1.024 187 I HN 0.121 nan 8.210 nan 0.000 0.402 188 H N 1.728 120.753 119.070 -0.074 0.000 2.297 188 H HA -0.260 4.296 4.556 -0.000 0.000 0.289 188 H C 2.004 177.244 175.328 -0.146 0.000 1.105 188 H CA 2.481 58.473 56.048 -0.094 0.000 1.219 188 H CB -0.367 29.359 29.762 -0.060 0.000 1.351 188 H HN 0.277 nan 8.280 nan 0.000 0.481 189 N N 0.275 118.819 118.700 -0.260 0.000 2.043 189 N HA -0.122 4.617 4.740 -0.000 0.000 0.193 189 N C 1.403 176.734 175.510 -0.299 0.000 1.037 189 N CA 1.588 54.449 53.050 -0.315 0.000 0.851 189 N CB -0.518 37.880 38.487 -0.148 0.000 1.027 189 N HN 0.550 nan 8.380 nan 0.000 0.422 190 D N 0.022 120.290 120.400 -0.220 0.000 2.221 190 D HA -0.072 4.568 4.640 -0.000 0.000 0.204 190 D C 1.859 177.980 176.300 -0.298 0.000 0.982 190 D CA 0.500 54.379 54.000 -0.202 0.000 0.857 190 D CB -0.149 40.565 40.800 -0.144 0.000 0.934 190 D HN 0.351 nan 8.370 nan 0.000 0.475 191 I N 0.146 120.462 120.570 -0.423 0.000 2.141 191 I HA -0.226 3.943 4.170 -0.000 0.000 0.236 191 I C 2.266 178.059 176.117 -0.540 0.000 1.071 191 I CA 0.573 61.474 61.300 -0.664 0.000 1.345 191 I CB -0.349 37.225 38.000 -0.709 0.000 1.066 191 I HN -0.102 nan 8.210 nan 0.000 0.406 192 V N 1.294 120.859 119.914 -0.583 0.000 2.250 192 V HA -0.416 3.704 4.120 -0.000 0.000 0.253 192 V C 2.519 178.398 176.094 -0.358 0.000 1.065 192 V CA 2.354 64.286 62.300 -0.613 0.000 1.039 192 V CB -1.098 30.246 31.823 -0.798 0.000 0.647 192 V HN 0.473 nan 8.190 nan 0.000 0.446 193 K N -0.167 120.064 120.400 -0.282 0.000 2.059 193 K HA -0.283 4.037 4.320 -0.000 0.000 0.212 193 K C 2.176 178.714 176.600 -0.105 0.000 1.050 193 K CA 2.105 58.297 56.287 -0.159 0.000 0.927 193 K CB -0.263 32.154 32.500 -0.138 0.000 0.714 193 K HN 0.446 nan 8.250 nan 0.000 0.447 194 E N 0.569 120.698 120.200 -0.119 0.000 2.347 194 E HA -0.085 4.265 4.350 -0.000 0.000 0.196 194 E C 1.963 178.590 176.600 0.045 0.000 1.008 194 E CA 0.490 56.877 56.400 -0.023 0.000 0.852 194 E CB 0.128 29.841 29.700 0.022 0.000 0.783 194 E HN 0.191 nan 8.360 nan 0.000 0.505 195 V N 0.951 120.861 119.914 -0.007 0.000 2.358 195 V HA -0.164 3.956 4.120 -0.000 0.000 0.246 195 V C 1.386 177.555 176.094 0.124 0.000 1.047 195 V CA 1.449 63.807 62.300 0.096 0.000 1.035 195 V CB -0.743 31.116 31.823 0.060 0.000 0.658 195 V HN 0.195 nan 8.190 nan 0.000 0.452 200 V N 0.718 120.682 119.914 0.083 0.000 3.413 200 V HA -0.021 4.098 4.120 -0.000 0.000 0.344 200 V C 0.716 176.828 176.094 0.030 0.000 1.225 200 V CA 0.129 62.483 62.300 0.089 0.000 1.324 200 V CB -1.015 30.927 31.823 0.199 0.000 1.161 200 V HN 0.773 nan 8.190 nan 0.000 0.432 201 E N 2.977 123.175 120.200 -0.003 0.000 2.324 201 E HA 0.109 4.459 4.350 -0.000 0.000 0.271 201 E C -2.335 174.232 176.600 -0.055 0.000 1.028 201 E CA -1.823 54.564 56.400 -0.021 0.000 0.890 201 E CB 1.022 30.709 29.700 -0.022 0.000 1.004 201 E HN 0.226 nan 8.360 nan 0.000 0.431 202 P HA -0.071 nan 4.420 nan 0.000 0.260 202 P C -1.083 176.151 177.300 -0.111 0.000 1.172 202 P CA 0.755 63.801 63.100 -0.091 0.000 0.760 202 P CB 0.214 31.878 31.700 -0.060 0.000 0.773 203 E N 1.087 121.182 120.200 -0.175 0.000 2.423 203 E HA 0.448 4.798 4.350 -0.000 0.000 0.269 203 E C -0.593 175.879 176.600 -0.213 0.000 0.948 203 E CA -1.148 55.150 56.400 -0.169 0.000 0.802 203 E CB 0.965 30.564 29.700 -0.169 0.000 1.339 203 E HN 0.187 nan 8.360 nan 0.000 0.445 204 E N 0.539 120.652 120.200 -0.144 0.000 2.413 204 E HA 0.077 4.427 4.350 -0.000 0.000 0.263 204 E C -0.690 175.794 176.600 -0.194 0.000 1.015 204 E CA 0.164 56.497 56.400 -0.112 0.000 0.916 204 E CB 0.287 29.965 29.700 -0.036 0.000 0.947 204 E HN 0.323 nan 8.360 nan 0.000 0.440 205 F N 2.135 121.981 119.950 -0.172 0.000 2.529 205 F HA 0.029 4.556 4.527 -0.000 0.000 0.365 205 F C 1.213 176.700 175.800 -0.522 0.000 1.102 205 F CA 0.587 58.379 58.000 -0.347 0.000 1.271 205 F CB 0.384 39.151 39.000 -0.388 0.000 1.120 205 F HN 0.246 nan 8.300 nan 0.000 0.579 206 N N 2.574 121.072 118.700 -0.337 0.000 2.384 206 N HA 0.581 5.321 4.740 -0.000 0.000 0.301 206 N C -1.578 173.573 175.510 -0.597 0.000 1.133 206 N CA -0.732 52.082 53.050 -0.393 0.000 0.853 206 N CB 1.463 39.845 38.487 -0.175 0.000 1.241 206 N HN 0.204 nan 8.380 nan 0.000 0.502 207 F N 0.771 120.732 119.950 0.019 0.000 2.563 207 F HA 0.435 4.962 4.527 -0.000 0.000 0.316 207 F C 0.086 175.820 175.800 -0.109 0.000 1.076 207 F CA -0.864 57.110 58.000 -0.043 0.000 0.921 207 F CB 1.023 40.014 39.000 -0.015 0.000 1.209 207 F HN 0.075 nan 8.300 nan 0.000 0.462 208 L N 1.155 122.338 121.223 -0.067 0.000 2.456 208 L HA -0.035 4.304 4.340 -0.000 0.000 0.272 208 L C -0.314 176.505 176.870 -0.084 0.000 1.189 208 L CA 0.408 55.023 54.840 -0.375 0.000 0.846 208 L CB 0.561 41.889 42.059 -1.218 0.000 1.111 208 L HN 0.779 nan 8.230 nan 0.000 0.475 209 W N 1.657 123.026 121.300 0.115 0.000 2.764 209 W HA 0.146 4.806 4.660 -0.000 0.000 0.427 209 W C 1.197 177.794 176.519 0.130 0.000 0.896 209 W CA -0.472 56.944 57.345 0.118 0.000 2.307 209 W CB 0.490 30.025 29.460 0.125 0.000 1.192 209 W HN 0.593 nan 8.180 nan 0.000 0.731 210 S N 0.000 115.858 115.700 0.263 0.000 2.498 210 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 210 S CA 0.000 58.327 58.200 0.212 0.000 1.107 210 S CB 0.000 63.292 63.200 0.153 0.000 0.593 210 S HN 0.000 nan 8.310 nan 0.000 0.517