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 1qnn_1_D DATA FIRST_RESID 2 DATA SEQUENCE THELISLPYA VDALAPVISK ETVEFHHGKH LKTYVDNLNK LIIGTEFENA DATA SEQUENCE DLNTIVQKSE GGIFNNAGQT LNHNLYFTQF RPGKGGAPKG KLGEAIDKQF DATA SEQUENCE GSFEKFKEEF NTAGTTLFGS GWVWLASDAN GKLSIEKEPN AGNPVRKGLN DATA SEQUENCE PLLGFDVWEH AYYLTYQNRR ADHLKDLWSI VDWDIVESRY 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.642 174.700 -0.096 0.000 1.109 2 T CA 0.000 62.085 62.100 -0.025 0.000 1.349 2 T CB 0.000 68.865 68.868 -0.006 0.000 0.612 3 H N 1.336 120.414 119.070 0.014 0.000 2.505 3 H HA 0.642 5.198 4.556 -0.000 0.000 0.351 3 H C 0.442 175.774 175.328 0.007 0.000 1.151 3 H CA -0.188 55.866 56.048 0.011 0.000 1.339 3 H CB 0.945 30.714 29.762 0.012 0.000 1.483 3 H HN 0.478 nan 8.280 nan 0.000 0.558 4 E N 0.532 120.800 120.200 0.115 0.000 2.281 4 E HA 0.274 4.624 4.350 -0.000 0.000 0.262 4 E C -0.976 175.656 176.600 0.055 0.000 0.933 4 E CA -1.260 55.176 56.400 0.061 0.000 0.809 4 E CB 2.030 31.749 29.700 0.031 0.000 1.242 4 E HN 0.262 nan 8.360 nan 0.000 0.418 5 L N 3.830 125.063 121.223 0.017 0.000 2.342 5 L HA 0.272 4.612 4.340 -0.000 0.000 0.285 5 L C -0.289 176.603 176.870 0.037 0.000 1.095 5 L CA -0.031 54.800 54.840 -0.016 0.000 0.843 5 L CB -0.259 41.745 42.059 -0.091 0.000 1.201 5 L HN 0.438 nan 8.230 nan 0.000 0.445 6 I N 1.815 122.433 120.570 0.079 0.000 3.058 6 I HA 0.052 4.222 4.170 -0.000 0.000 0.299 6 I C 0.512 176.710 176.117 0.135 0.000 1.238 6 I CA 0.594 61.958 61.300 0.106 0.000 1.423 6 I CB 0.124 38.205 38.000 0.135 0.000 1.330 6 I HN 0.633 nan 8.210 nan 0.000 0.589 7 S N 5.421 121.139 115.700 0.029 0.000 2.480 7 S HA 0.532 5.002 4.470 -0.000 0.000 0.286 7 S C -0.148 174.340 174.600 -0.187 0.000 1.180 7 S CA -0.787 57.379 58.200 -0.057 0.000 1.075 7 S CB 0.617 63.783 63.200 -0.056 0.000 0.996 7 S HN 0.477 nan 8.310 nan 0.000 0.487 8 L N 5.976 126.971 121.223 -0.381 0.000 2.455 8 L HA 0.225 4.564 4.340 -0.000 0.000 0.272 8 L C -1.201 175.353 176.870 -0.526 0.000 1.174 8 L CA -1.177 53.302 54.840 -0.602 0.000 0.869 8 L CB 0.298 41.906 42.059 -0.753 0.000 1.130 8 L HN 0.538 nan 8.230 nan 0.000 0.474 9 P HA 0.053 nan 4.420 nan 0.000 0.255 9 P C -1.078 176.095 177.300 -0.210 0.000 1.357 9 P CA 0.442 63.346 63.100 -0.327 0.000 0.839 9 P CB -0.124 31.473 31.700 -0.172 0.000 1.356 10 Y N -3.704 116.583 120.300 -0.021 0.000 2.689 10 Y HA 0.719 5.269 4.550 -0.001 0.000 0.333 10 Y C -0.560 175.318 175.900 -0.036 0.000 1.208 10 Y CA -2.176 55.916 58.100 -0.013 0.000 1.055 10 Y CB 0.217 38.685 38.460 0.014 0.000 1.304 10 Y HN -0.122 nan 8.280 nan 0.000 0.455 11 A N 0.952 123.915 122.820 0.237 0.000 2.445 11 A HA 0.408 4.727 4.320 -0.000 0.000 0.242 11 A C 1.257 178.946 177.584 0.175 0.000 1.075 11 A CA -0.015 52.100 52.037 0.129 0.000 0.777 11 A CB 0.199 19.244 19.000 0.076 0.000 1.013 11 A HN 1.476 nan 8.150 nan 0.000 0.493 12 V N -0.721 119.246 119.914 0.088 0.000 2.688 12 V HA -0.183 3.937 4.120 -0.000 0.000 0.256 12 V C 0.998 177.138 176.094 0.077 0.000 1.084 12 V CA 2.334 64.683 62.300 0.082 0.000 1.103 12 V CB -1.160 30.677 31.823 0.024 0.000 0.688 12 V HN 0.867 nan 8.190 nan 0.000 0.480 13 D N 0.240 120.671 120.400 0.051 0.000 2.363 13 D HA 0.372 5.012 4.640 -0.000 0.000 0.214 13 D C 1.653 177.954 176.300 0.001 0.000 1.093 13 D CA 0.618 54.635 54.000 0.027 0.000 0.837 13 D CB 0.283 41.095 40.800 0.020 0.000 0.948 13 D HN 0.471 nan 8.370 nan 0.000 0.507 14 A N 0.656 123.472 122.820 -0.007 0.000 1.969 14 A HA 0.008 4.328 4.320 -0.000 0.000 0.218 14 A C 1.934 179.433 177.584 -0.140 0.000 1.169 14 A CA 0.766 52.765 52.037 -0.064 0.000 0.635 14 A CB -0.555 18.406 19.000 -0.065 0.000 0.810 14 A HN 0.347 nan 8.150 nan 0.000 0.445 15 L N -0.647 120.469 121.223 -0.180 0.000 2.592 15 L HA 0.273 4.613 4.340 -0.000 0.000 0.227 15 L C 1.234 178.040 176.870 -0.107 0.000 1.127 15 L CA -0.123 54.595 54.840 -0.204 0.000 0.884 15 L CB -0.578 41.303 42.059 -0.298 0.000 1.065 15 L HN 0.306 nan 8.230 nan 0.000 0.457 16 A N 1.781 124.570 122.820 -0.052 0.000 2.531 16 A HA 0.226 4.546 4.320 -0.000 0.000 0.236 16 A C -1.007 176.560 177.584 -0.029 0.000 1.062 16 A CA -0.618 51.407 52.037 -0.020 0.000 0.760 16 A CB -0.192 18.805 19.000 -0.006 0.000 0.995 16 A HN 0.112 nan 8.150 nan 0.000 0.501 17 P HA 0.047 nan 4.420 nan 0.000 0.245 17 P C 1.261 178.588 177.300 0.045 0.000 1.203 17 P CA 0.306 63.401 63.100 -0.009 0.000 0.792 17 P CB 0.021 31.697 31.700 -0.040 0.000 0.997 18 V N 0.914 120.857 119.914 0.049 0.000 2.317 18 V HA -0.173 3.947 4.120 -0.000 0.000 0.251 18 V C 1.584 177.797 176.094 0.199 0.000 1.065 18 V CA 1.535 63.908 62.300 0.122 0.000 1.049 18 V CB -0.621 31.145 31.823 -0.094 0.000 0.651 18 V HN 0.117 nan 8.190 nan 0.000 0.450 19 I N 0.668 121.280 120.570 0.069 0.000 2.521 19 I HA 0.240 4.409 4.170 -0.000 0.000 0.277 19 I C 0.405 176.584 176.117 0.103 0.000 1.054 19 I CA -0.250 61.123 61.300 0.121 0.000 1.117 19 I CB 1.548 39.572 38.000 0.041 0.000 1.217 19 I HN 0.254 nan 8.210 nan 0.000 0.469 20 S N 5.329 121.105 115.700 0.127 0.000 2.580 20 S HA 0.022 4.492 4.470 -0.000 0.000 0.261 20 S C 1.292 175.960 174.600 0.114 0.000 1.366 20 S CA 0.028 58.284 58.200 0.094 0.000 0.996 20 S CB 1.237 64.489 63.200 0.087 0.000 0.902 20 S HN 0.794 nan 8.310 nan 0.000 0.566 21 K N 0.515 120.965 120.400 0.084 0.000 2.097 21 K HA -0.129 4.191 4.320 -0.000 0.000 0.205 21 K C 1.637 178.301 176.600 0.107 0.000 1.050 21 K CA 1.699 58.035 56.287 0.081 0.000 0.938 21 K CB -0.348 32.181 32.500 0.048 0.000 0.718 21 K HN 0.717 nan 8.250 nan 0.000 0.442 22 E N 0.087 120.368 120.200 0.135 0.000 2.106 22 E HA -0.089 4.261 4.350 -0.000 0.000 0.192 22 E C 1.900 178.704 176.600 0.340 0.000 0.984 22 E CA 1.648 58.172 56.400 0.207 0.000 0.806 22 E CB -0.298 29.544 29.700 0.238 0.000 0.750 22 E HN 0.283 nan 8.360 nan 0.000 0.458 23 T N 0.131 114.866 114.554 0.302 0.000 2.737 23 T HA -0.099 4.251 4.350 -0.000 0.000 0.265 23 T C 1.997 176.954 174.700 0.428 0.000 1.038 23 T CA 1.140 63.459 62.100 0.365 0.000 1.144 23 T CB -0.282 68.763 68.868 0.295 0.000 0.866 23 T HN -0.033 nan 8.240 nan 0.000 0.434 24 V N 1.705 121.827 119.914 0.345 0.000 2.332 24 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 24 V C 2.464 178.699 176.094 0.235 0.000 1.055 24 V CA 1.743 64.248 62.300 0.343 0.000 1.038 24 V CB -0.640 31.321 31.823 0.231 0.000 0.651 24 V HN 0.565 nan 8.190 nan 0.000 0.450 25 E N -0.594 119.683 120.200 0.127 0.000 2.077 25 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 25 E C 2.094 178.656 176.600 -0.064 0.000 0.989 25 E CA 1.597 57.977 56.400 -0.032 0.000 0.800 25 E CB -0.216 29.379 29.700 -0.175 0.000 0.746 25 E HN 0.597 nan 8.360 nan 0.000 0.452 26 F N -0.105 119.931 119.950 0.143 0.000 2.149 26 F HA -0.061 4.465 4.527 -0.000 0.000 0.294 26 F C 2.340 178.286 175.800 0.243 0.000 1.095 26 F CA 1.319 59.393 58.000 0.123 0.000 1.276 26 F CB -0.561 38.511 39.000 0.121 0.000 1.023 26 F HN 0.113 nan 8.300 nan 0.000 0.480 27 H N -1.806 117.527 119.070 0.439 0.000 2.293 27 H HA -0.220 4.336 4.556 -0.000 0.000 0.300 27 H C 2.480 178.023 175.328 0.359 0.000 1.082 27 H CA 1.803 58.105 56.048 0.423 0.000 1.308 27 H CB -0.047 30.070 29.762 0.592 0.000 1.375 27 H HN 0.198 nan 8.280 nan 0.000 0.495 28 H N -0.611 118.598 119.070 0.231 0.000 2.329 28 H HA -0.011 4.545 4.556 -0.000 0.000 0.306 28 H C 2.280 177.545 175.328 -0.105 0.000 1.062 28 H CA 1.210 57.157 56.048 -0.169 0.000 1.364 28 H CB -0.218 29.178 29.762 -0.610 0.000 1.409 28 H HN 0.478 nan 8.280 nan 0.000 0.519 29 G N 0.552 109.367 108.800 0.024 0.000 2.471 29 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.219 29 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.219 29 G C 1.552 176.373 174.900 -0.133 0.000 1.125 29 G CA 0.329 45.390 45.100 -0.065 0.000 0.775 29 G HN 0.307 nan 8.290 nan 0.000 0.548 30 K N -1.031 119.299 120.400 -0.116 0.000 2.418 30 K HA 0.176 4.495 4.320 -0.000 0.000 0.208 30 K C 1.931 178.349 176.600 -0.303 0.000 1.261 30 K CA -0.018 56.153 56.287 -0.193 0.000 0.874 30 K CB -0.427 31.977 32.500 -0.159 0.000 1.451 30 K HN 0.149 nan 8.250 nan 0.000 0.466 31 H N 1.572 120.512 119.070 -0.217 0.000 2.270 31 H HA -0.074 4.482 4.556 -0.000 0.000 0.299 31 H C 2.137 177.142 175.328 -0.540 0.000 1.077 31 H CA 1.425 57.201 56.048 -0.453 0.000 1.294 31 H CB -0.118 29.366 29.762 -0.463 0.000 1.371 31 H HN -0.043 nan 8.280 nan 0.000 0.491 32 L N 1.774 122.900 121.223 -0.161 0.000 2.046 32 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 32 L C 2.484 179.268 176.870 -0.143 0.000 1.077 32 L CA 1.752 56.529 54.840 -0.104 0.000 0.747 32 L CB -0.652 41.333 42.059 -0.123 0.000 0.896 32 L HN 0.098 nan 8.230 nan 0.000 0.432 33 K N -1.480 118.784 120.400 -0.227 0.000 2.063 33 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 33 K C 1.807 178.317 176.600 -0.151 0.000 1.048 33 K CA 1.967 58.144 56.287 -0.183 0.000 0.928 33 K CB -0.204 32.185 32.500 -0.185 0.000 0.713 33 K HN 0.391 nan 8.250 nan 0.000 0.442 34 T N 0.253 114.667 114.554 -0.234 0.000 2.708 34 T HA -0.135 4.215 4.350 -0.000 0.000 0.266 34 T C 1.556 176.170 174.700 -0.142 0.000 1.037 34 T CA 1.573 63.534 62.100 -0.232 0.000 1.146 34 T CB -0.445 68.207 68.868 -0.360 0.000 0.865 34 T HN 0.344 nan 8.240 nan 0.000 0.435 35 Y N 0.760 121.019 120.300 -0.069 0.000 2.224 35 Y HA -0.137 4.413 4.550 -0.000 0.000 0.289 35 Y C 2.625 178.483 175.900 -0.069 0.000 1.146 35 Y CA 0.191 58.254 58.100 -0.061 0.000 1.182 35 Y CB -0.438 37.988 38.460 -0.057 0.000 0.983 35 Y HN 0.027 nan 8.280 nan 0.000 0.524 36 V N -0.149 119.812 119.914 0.078 0.000 2.283 36 V HA -0.251 3.869 4.120 -0.000 0.000 0.243 36 V C 1.653 177.757 176.094 0.017 0.000 1.039 36 V CA 1.943 64.259 62.300 0.027 0.000 1.016 36 V CB -0.524 31.307 31.823 0.013 0.000 0.650 36 V HN 0.314 nan 8.190 nan 0.000 0.449 37 D N 0.434 120.832 120.400 -0.003 0.000 2.149 37 D HA -0.142 4.497 4.640 -0.000 0.000 0.198 37 D C 2.032 178.338 176.300 0.010 0.000 0.990 37 D CA 1.113 55.111 54.000 -0.003 0.000 0.839 37 D CB -0.334 40.449 40.800 -0.028 0.000 0.948 37 D HN 0.364 nan 8.370 nan 0.000 0.460 38 N N 0.060 118.769 118.700 0.015 0.000 2.250 38 N HA -0.073 4.667 4.740 -0.000 0.000 0.181 38 N C 1.813 177.339 175.510 0.027 0.000 1.017 38 N CA 0.176 53.244 53.050 0.029 0.000 0.866 38 N CB -0.279 38.239 38.487 0.052 0.000 0.985 38 N HN 0.180 nan 8.380 nan 0.000 0.429 39 L N 1.573 122.801 121.223 0.010 0.000 2.056 39 L HA -0.017 4.323 4.340 -0.000 0.000 0.207 39 L C 1.610 178.484 176.870 0.008 0.000 1.078 39 L CA 1.600 56.419 54.840 -0.036 0.000 0.749 39 L CB -0.720 41.256 42.059 -0.139 0.000 0.901 39 L HN 0.023 nan 8.230 nan 0.000 0.433 40 N N 0.167 118.894 118.700 0.046 0.000 2.069 40 N HA -0.246 4.494 4.740 -0.000 0.000 0.191 40 N C 1.876 177.430 175.510 0.072 0.000 1.031 40 N CA 1.657 54.766 53.050 0.097 0.000 0.852 40 N CB -0.252 38.289 38.487 0.089 0.000 1.018 40 N HN 0.382 nan 8.380 nan 0.000 0.423 41 K N 0.836 121.266 120.400 0.050 0.000 2.026 41 K HA 0.013 4.333 4.320 -0.000 0.000 0.208 41 K C 2.030 178.661 176.600 0.051 0.000 1.048 41 K CA 0.878 57.191 56.287 0.044 0.000 0.929 41 K CB -0.141 32.378 32.500 0.032 0.000 0.713 41 K HN 0.073 nan 8.250 nan 0.000 0.439 42 L N 1.125 122.379 121.223 0.051 0.000 2.201 42 L HA -0.096 4.244 4.340 -0.000 0.000 0.212 42 L C 2.203 179.124 176.870 0.084 0.000 1.105 42 L CA 0.803 55.679 54.840 0.060 0.000 0.775 42 L CB -0.483 41.606 42.059 0.050 0.000 0.913 42 L HN 0.371 nan 8.230 nan 0.000 0.440 43 I N -2.750 117.877 120.570 0.094 0.000 3.428 43 I HA 0.045 4.214 4.170 -0.000 0.000 0.286 43 I C 1.019 177.211 176.117 0.125 0.000 1.287 43 I CA 0.060 61.446 61.300 0.142 0.000 1.396 43 I CB -0.039 38.062 38.000 0.169 0.000 1.062 43 I HN -0.071 nan 8.210 nan 0.000 0.471 44 I N 3.761 124.386 120.570 0.092 0.000 2.662 44 I HA 0.102 4.271 4.170 -0.000 0.000 0.285 44 I C 1.424 177.578 176.117 0.062 0.000 1.161 44 I CA 1.231 62.574 61.300 0.071 0.000 1.415 44 I CB 0.302 38.334 38.000 0.054 0.000 1.385 44 I HN 0.573 nan 8.210 nan 0.000 0.552 45 G N 3.694 112.525 108.800 0.053 0.000 2.143 45 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.249 45 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.249 45 G C 0.214 175.138 174.900 0.041 0.000 0.981 45 G CA 0.330 45.454 45.100 0.039 0.000 0.665 45 G HN 0.800 nan 8.290 nan 0.000 0.528 46 T N -2.829 111.761 114.554 0.060 0.000 2.940 46 T HA 0.641 4.990 4.350 -0.000 0.000 0.288 46 T C 1.283 175.980 174.700 -0.005 0.000 1.045 46 T CA 0.368 62.500 62.100 0.054 0.000 1.018 46 T CB 1.789 70.747 68.868 0.149 0.000 1.151 46 T HN 0.271 nan 8.240 nan 0.000 0.529 47 E N 0.474 120.595 120.200 -0.132 0.000 2.463 47 E HA -0.082 4.268 4.350 -0.000 0.000 0.201 47 E C 0.408 176.808 176.600 -0.333 0.000 1.045 47 E CA 0.946 57.178 56.400 -0.279 0.000 0.872 47 E CB -0.540 28.894 29.700 -0.443 0.000 0.797 47 E HN 0.709 nan 8.360 nan 0.000 0.538 48 F N 1.023 120.998 119.950 0.041 0.000 2.664 48 F HA 0.261 4.787 4.527 -0.000 0.000 0.303 48 F C 2.077 177.917 175.800 0.066 0.000 1.092 48 F CA -0.441 57.591 58.000 0.053 0.000 1.305 48 F CB 0.201 39.236 39.000 0.059 0.000 1.054 48 F HN 0.005 nan 8.300 nan 0.000 0.565 49 E N 0.969 121.275 120.200 0.176 0.000 2.160 49 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 49 E C 0.549 177.215 176.600 0.109 0.000 0.991 49 E CA 1.488 57.968 56.400 0.134 0.000 0.810 49 E CB -0.102 29.645 29.700 0.078 0.000 0.742 49 E HN 0.473 nan 8.360 nan 0.000 0.466 50 N N -0.967 117.785 118.700 0.088 0.000 2.299 50 N HA 0.228 4.968 4.740 -0.000 0.000 0.246 50 N C -0.980 174.570 175.510 0.068 0.000 1.254 50 N CA -0.303 52.779 53.050 0.054 0.000 0.879 50 N CB 1.559 40.060 38.487 0.023 0.000 1.214 50 N HN 0.034 nan 8.380 nan 0.000 0.510 51 A N 0.877 123.776 122.820 0.132 0.000 2.271 51 A HA 0.359 4.679 4.320 -0.000 0.000 0.288 51 A C -0.235 177.436 177.584 0.145 0.000 1.094 51 A CA -0.502 51.624 52.037 0.149 0.000 0.828 51 A CB 0.267 19.421 19.000 0.256 0.000 1.091 51 A HN 0.372 nan 8.150 nan 0.000 0.493 52 D N -0.036 120.436 120.400 0.119 0.000 2.264 52 D HA 0.258 4.898 4.640 -0.000 0.000 0.249 52 D C 0.846 177.232 176.300 0.144 0.000 1.070 52 D CA -0.713 53.353 54.000 0.110 0.000 0.912 52 D CB 0.629 41.467 40.800 0.065 0.000 1.193 52 D HN 0.233 nan 8.370 nan 0.000 0.427 53 L N 2.220 123.555 121.223 0.187 0.000 2.030 53 L HA -0.316 4.024 4.340 -0.000 0.000 0.222 53 L C 1.570 178.450 176.870 0.017 0.000 1.082 53 L CA 2.052 56.957 54.840 0.108 0.000 0.785 53 L CB -0.998 41.118 42.059 0.095 0.000 0.895 53 L HN 0.563 nan 8.230 nan 0.000 0.439 54 N N -1.535 117.176 118.700 0.019 0.000 2.061 54 N HA -0.200 4.540 4.740 -0.000 0.000 0.193 54 N C 1.582 177.102 175.510 0.017 0.000 1.030 54 N CA 2.132 55.179 53.050 -0.006 0.000 0.856 54 N CB -0.388 38.097 38.487 -0.002 0.000 1.023 54 N HN 0.481 nan 8.380 nan 0.000 0.424 55 T N 1.996 116.584 114.554 0.057 0.000 2.821 55 T HA 0.014 4.363 4.350 -0.000 0.000 0.267 55 T C 2.131 176.901 174.700 0.117 0.000 1.046 55 T CA 0.524 62.684 62.100 0.100 0.000 1.139 55 T CB -0.057 68.892 68.868 0.136 0.000 0.871 55 T HN 0.191 nan 8.240 nan 0.000 0.454 56 I N 0.799 121.403 120.570 0.056 0.000 2.142 56 I HA -0.143 4.027 4.170 -0.000 0.000 0.240 56 I C 2.416 178.432 176.117 -0.170 0.000 1.078 56 I CA 1.051 62.251 61.300 -0.167 0.000 1.343 56 I CB -0.500 37.387 38.000 -0.188 0.000 1.046 56 I HN 0.068 nan 8.210 nan 0.000 0.405 57 V N 0.303 120.170 119.914 -0.078 0.000 2.720 57 V HA -0.281 3.839 4.120 -0.000 0.000 0.256 57 V C 2.314 178.487 176.094 0.133 0.000 1.082 57 V CA 1.674 63.984 62.300 0.017 0.000 1.101 57 V CB -0.662 31.111 31.823 -0.082 0.000 0.693 57 V HN 0.488 nan 8.190 nan 0.000 0.479 58 Q N -0.993 118.840 119.800 0.056 0.000 2.269 58 Q HA -0.034 4.306 4.340 -0.000 0.000 0.201 58 Q C 1.883 177.920 176.000 0.062 0.000 0.946 58 Q CA 0.697 56.533 55.803 0.054 0.000 0.877 58 Q CB 0.222 28.988 28.738 0.047 0.000 0.963 58 Q HN 0.466 nan 8.270 nan 0.000 0.472 59 K N -0.724 119.735 120.400 0.098 0.000 2.425 59 K HA 0.232 4.551 4.320 -0.000 0.000 0.201 59 K C 0.616 177.303 176.600 0.144 0.000 1.128 59 K CA 0.061 56.458 56.287 0.184 0.000 1.000 59 K CB 1.030 33.778 32.500 0.414 0.000 0.961 59 K HN -0.086 nan 8.250 nan 0.000 0.555 60 S N 1.652 117.271 115.700 -0.136 0.000 2.587 60 S HA 0.091 4.560 4.470 -0.000 0.000 0.260 60 S C 0.167 174.751 174.600 -0.026 0.000 1.353 60 S CA 0.263 58.322 58.200 -0.234 0.000 0.995 60 S CB 0.630 63.664 63.200 -0.277 0.000 0.912 60 S HN 0.081 nan 8.310 nan 0.000 0.568 61 E N -0.592 119.626 120.200 0.031 0.000 2.390 61 E HA 0.496 4.846 4.350 -0.000 0.000 0.277 61 E C 0.483 177.142 176.600 0.098 0.000 0.939 61 E CA -0.061 56.353 56.400 0.023 0.000 0.769 61 E CB 1.663 31.378 29.700 0.024 0.000 1.251 61 E HN 0.800 nan 8.360 nan 0.000 0.450 62 G N 1.491 110.351 108.800 0.100 0.000 2.596 62 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.295 62 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.295 62 G C 0.968 175.959 174.900 0.152 0.000 1.240 62 G CA 0.926 46.099 45.100 0.122 0.000 0.985 62 G HN 0.745 nan 8.290 nan 0.000 0.555 63 G N -0.318 108.548 108.800 0.110 0.000 2.513 63 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.219 63 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.219 63 G C 1.925 176.865 174.900 0.066 0.000 1.160 63 G CA 1.730 46.886 45.100 0.094 0.000 0.767 63 G HN 0.836 nan 8.290 nan 0.000 0.571 64 I N -0.483 120.118 120.570 0.052 0.000 2.226 64 I HA -0.123 4.047 4.170 -0.000 0.000 0.245 64 I C 2.411 178.496 176.117 -0.053 0.000 1.100 64 I CA 1.099 62.391 61.300 -0.014 0.000 1.374 64 I CB -0.219 37.756 38.000 -0.042 0.000 1.057 64 I HN 0.222 nan 8.210 nan 0.000 0.413 65 F N 2.063 121.940 119.950 -0.122 0.000 2.146 65 F HA -0.199 4.328 4.527 -0.000 0.000 0.298 65 F C 2.282 178.029 175.800 -0.089 0.000 1.096 65 F CA 1.546 59.467 58.000 -0.132 0.000 1.275 65 F CB -0.413 38.528 39.000 -0.097 0.000 1.008 65 F HN 0.053 nan 8.300 nan 0.000 0.480 66 N N 1.061 119.711 118.700 -0.083 0.000 2.069 66 N HA -0.220 4.520 4.740 -0.000 0.000 0.191 66 N C 1.525 176.879 175.510 -0.261 0.000 1.031 66 N CA 1.729 54.697 53.050 -0.137 0.000 0.852 66 N CB -0.835 37.705 38.487 0.088 0.000 1.018 66 N HN 0.450 nan 8.380 nan 0.000 0.423 67 N N 0.698 119.306 118.700 -0.154 0.000 2.216 67 N HA -0.010 4.730 4.740 -0.000 0.000 0.183 67 N C 1.631 176.988 175.510 -0.255 0.000 1.017 67 N CA 0.906 53.878 53.050 -0.131 0.000 0.861 67 N CB -0.051 38.438 38.487 0.003 0.000 0.986 67 N HN 0.213 nan 8.380 nan 0.000 0.428 68 A N 1.202 123.830 122.820 -0.319 0.000 1.873 68 A HA 0.022 4.342 4.320 -0.000 0.000 0.215 68 A C 2.399 179.720 177.584 -0.438 0.000 1.186 68 A CA 1.804 53.626 52.037 -0.359 0.000 0.616 68 A CB -1.190 17.605 19.000 -0.341 0.000 0.823 68 A HN 0.333 nan 8.150 nan 0.000 0.442 69 G N -1.285 107.110 108.800 -0.675 0.000 2.422 69 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.218 69 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.218 69 G C 1.584 176.162 174.900 -0.537 0.000 1.146 69 G CA 0.977 45.652 45.100 -0.709 0.000 0.769 69 G HN 0.443 nan 8.290 nan 0.000 0.547 70 Q N 0.067 119.553 119.800 -0.525 0.000 2.123 70 Q HA -0.040 4.300 4.340 -0.000 0.000 0.199 70 Q C 2.805 178.689 176.000 -0.194 0.000 0.966 70 Q CA 1.378 56.876 55.803 -0.507 0.000 0.845 70 Q CB -0.640 27.398 28.738 -1.168 0.000 0.907 70 Q HN 0.422 nan 8.270 nan 0.000 0.439 71 T N 1.874 116.319 114.554 -0.183 0.000 2.737 71 T HA -0.122 4.228 4.350 -0.000 0.000 0.265 71 T C 1.882 176.564 174.700 -0.029 0.000 1.038 71 T CA 0.983 63.071 62.100 -0.020 0.000 1.144 71 T CB -0.271 68.549 68.868 -0.079 0.000 0.866 71 T HN 0.131 nan 8.240 nan 0.000 0.434 72 L N 1.826 122.960 121.223 -0.149 0.000 2.046 72 L HA -0.016 4.324 4.340 -0.000 0.000 0.208 72 L C 2.021 178.794 176.870 -0.161 0.000 1.077 72 L CA 1.625 56.381 54.840 -0.139 0.000 0.747 72 L CB -0.772 41.164 42.059 -0.205 0.000 0.896 72 L HN 0.084 nan 8.230 nan 0.000 0.432 73 N N -0.449 118.042 118.700 -0.349 0.000 2.043 73 N HA -0.219 4.521 4.740 -0.000 0.000 0.193 73 N C 1.864 177.102 175.510 -0.454 0.000 1.037 73 N CA 2.004 54.673 53.050 -0.635 0.000 0.851 73 N CB -0.429 37.176 38.487 -1.470 0.000 1.027 73 N HN 0.582 nan 8.380 nan 0.000 0.422 74 H N 0.195 119.214 119.070 -0.084 0.000 2.423 74 H HA 0.086 4.642 4.556 -0.000 0.000 0.297 74 H C 1.646 177.181 175.328 0.344 0.000 1.075 74 H CA 0.931 57.108 56.048 0.216 0.000 1.342 74 H CB 0.035 29.997 29.762 0.332 0.000 1.395 74 H HN 0.183 nan 8.280 nan 0.000 0.530 75 N N 0.379 119.283 118.700 0.339 0.000 2.104 75 N HA -0.125 4.615 4.740 -0.000 0.000 0.190 75 N C 1.671 177.325 175.510 0.239 0.000 1.024 75 N CA 1.009 54.229 53.050 0.284 0.000 0.853 75 N CB -0.224 38.360 38.487 0.161 0.000 1.008 75 N HN 0.338 nan 8.380 nan 0.000 0.424 76 L N -1.089 120.252 121.223 0.197 0.000 2.179 76 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 76 L C 2.126 179.081 176.870 0.142 0.000 1.096 76 L CA 0.601 55.553 54.840 0.187 0.000 0.779 76 L CB -0.454 41.787 42.059 0.303 0.000 0.922 76 L HN 0.143 nan 8.230 nan 0.000 0.443 77 Y N 0.705 121.020 120.300 0.024 0.000 2.092 77 Y HA -0.234 4.316 4.550 -0.000 0.000 0.282 77 Y C 2.330 178.135 175.900 -0.159 0.000 1.126 77 Y CA 1.497 59.537 58.100 -0.100 0.000 1.111 77 Y CB -0.576 37.910 38.460 0.043 0.000 0.987 77 Y HN -0.074 nan 8.280 nan 0.000 0.489 78 F N 0.122 120.207 119.950 0.225 0.000 2.216 78 F HA -0.193 4.334 4.527 -0.000 0.000 0.300 78 F C 2.430 178.297 175.800 0.113 0.000 1.085 78 F CA 1.587 59.709 58.000 0.204 0.000 1.326 78 F CB -0.530 38.647 39.000 0.295 0.000 1.027 78 F HN 0.206 nan 8.300 nan 0.000 0.497 79 T N -2.325 112.344 114.554 0.191 0.000 3.129 79 T HA -0.073 4.277 4.350 -0.000 0.000 0.251 79 T C 1.366 176.062 174.700 -0.007 0.000 1.117 79 T CA 0.328 62.486 62.100 0.097 0.000 1.034 79 T CB -0.318 68.598 68.868 0.079 0.000 0.968 79 T HN 0.534 nan 8.240 nan 0.000 0.526 80 Q N -0.136 119.523 119.800 -0.234 0.000 2.319 80 Q HA 0.292 4.631 4.340 -0.000 0.000 0.202 80 Q C -0.369 175.378 176.000 -0.421 0.000 0.896 80 Q CA -0.339 55.239 55.803 -0.374 0.000 0.942 80 Q CB -0.111 28.308 28.738 -0.533 0.000 1.083 80 Q HN 0.563 nan 8.270 nan 0.000 0.510 81 F N 1.115 121.077 119.950 0.020 0.000 2.470 81 F HA 0.668 5.194 4.527 -0.000 0.000 0.329 81 F C 0.349 176.155 175.800 0.011 0.000 1.072 81 F CA -1.365 56.601 58.000 -0.058 0.000 0.989 81 F CB 1.505 40.401 39.000 -0.173 0.000 1.193 81 F HN -0.163 nan 8.300 nan 0.000 0.481 82 R N 1.679 122.257 120.500 0.130 0.000 2.561 82 R HA 0.318 4.658 4.340 -0.000 0.000 0.266 82 R C -3.062 173.227 176.300 -0.019 0.000 1.091 82 R CA -2.154 53.982 56.100 0.059 0.000 0.927 82 R CB 2.003 32.370 30.300 0.111 0.000 1.240 82 R HN 0.251 nan 8.270 nan 0.000 0.449 83 P HA 0.060 nan 4.420 nan 0.000 0.269 83 P C 0.547 177.848 177.300 0.000 0.000 1.209 83 P CA 0.431 63.497 63.100 -0.057 0.000 0.776 83 P CB 0.557 32.219 31.700 -0.063 0.000 0.876 84 G N 1.071 109.875 108.800 0.006 0.000 2.225 84 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.267 84 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.267 84 G C 0.566 175.499 174.900 0.054 0.000 1.024 84 G CA 0.384 45.502 45.100 0.030 0.000 0.784 84 G HN 0.511 nan 8.290 nan 0.000 0.507 85 K N -0.441 120.000 120.400 0.068 0.000 4.493 85 K HA 0.716 5.035 4.320 -0.000 0.000 0.206 85 K C 1.824 178.516 176.600 0.153 0.000 1.105 85 K CA 0.626 56.976 56.287 0.106 0.000 1.928 85 K CB -0.824 31.739 32.500 0.104 0.000 2.779 85 K HN 1.350 nan 8.250 nan 0.000 0.614 86 G N -0.110 108.814 108.800 0.207 0.000 2.527 86 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.268 86 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.268 86 G C 0.650 175.805 174.900 0.426 0.000 1.175 86 G CA 0.642 45.937 45.100 0.325 0.000 0.962 86 G HN 1.034 nan 8.290 nan 0.000 0.560 87 G N -0.765 108.240 108.800 0.343 0.000 2.536 87 G HA2 0.358 4.318 3.960 -0.000 0.000 0.277 87 G HA3 0.358 4.318 3.960 -0.000 0.000 0.277 87 G C 0.679 175.650 174.900 0.118 0.000 1.155 87 G CA 2.321 47.550 45.100 0.216 0.000 0.960 87 G HN 2.957 nan 8.290 nan 0.000 0.544 88 A N 0.780 123.456 122.820 -0.240 0.000 2.556 88 A HA 0.903 5.223 4.320 -0.000 0.000 0.294 88 A C -2.864 174.024 177.584 -1.159 0.000 1.091 88 A CA -0.234 51.198 52.037 -1.009 0.000 0.704 88 A CB 1.949 20.460 19.000 -0.815 0.000 1.300 88 A HN 0.933 nan 8.150 nan 0.000 0.406 89 P HA 0.462 nan 4.420 nan 0.000 0.277 89 P C -0.940 176.030 177.300 -0.551 0.000 1.240 89 P CA -0.037 62.416 63.100 -1.079 0.000 0.798 89 P CB 1.066 31.953 31.700 -1.354 0.000 0.979 90 K N 0.182 120.423 120.400 -0.265 0.000 2.261 90 K HA 0.623 4.943 4.320 -0.000 0.000 0.242 90 K C 0.606 177.158 176.600 -0.080 0.000 1.083 90 K CA -0.552 55.639 56.287 -0.160 0.000 0.880 90 K CB 0.799 33.242 32.500 -0.095 0.000 1.353 90 K HN 0.678 nan 8.250 nan 0.000 0.486 91 G N 1.288 110.060 108.800 -0.047 0.000 2.582 91 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.288 91 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.288 91 G C 0.723 175.634 174.900 0.019 0.000 1.247 91 G CA 0.508 45.604 45.100 -0.006 0.000 0.972 91 G HN 0.519 nan 8.290 nan 0.000 0.557 92 K N -0.679 119.763 120.400 0.071 0.000 1.988 92 K HA -0.107 4.212 4.320 -0.000 0.000 0.221 92 K C 2.611 179.349 176.600 0.230 0.000 1.053 92 K CA 1.857 58.234 56.287 0.151 0.000 0.959 92 K CB -1.035 31.560 32.500 0.158 0.000 0.728 92 K HN 0.434 nan 8.250 nan 0.000 0.447 93 L N 1.256 122.628 121.223 0.248 0.000 2.042 93 L HA -0.095 4.245 4.340 -0.000 0.000 0.210 93 L C 2.234 179.011 176.870 -0.155 0.000 1.076 93 L CA 2.267 57.084 54.840 -0.037 0.000 0.749 93 L CB -1.343 40.678 42.059 -0.064 0.000 0.893 93 L HN 0.355 nan 8.230 nan 0.000 0.432 94 G N -1.483 107.223 108.800 -0.157 0.000 2.442 94 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.219 94 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.219 94 G C 1.564 176.370 174.900 -0.157 0.000 1.141 94 G CA 0.732 45.681 45.100 -0.253 0.000 0.763 94 G HN 0.503 nan 8.290 nan 0.000 0.554 95 E N 0.210 120.370 120.200 -0.067 0.000 2.112 95 E HA 0.052 4.402 4.350 -0.000 0.000 0.190 95 E C 2.890 179.489 176.600 -0.003 0.000 0.979 95 E CA 0.595 56.979 56.400 -0.026 0.000 0.814 95 E CB -0.066 29.637 29.700 0.004 0.000 0.762 95 E HN 0.333 nan 8.360 nan 0.000 0.460 96 A N 1.649 124.481 122.820 0.019 0.000 1.841 96 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 96 A C 2.167 179.756 177.584 0.008 0.000 1.199 96 A CA 1.407 53.463 52.037 0.032 0.000 0.621 96 A CB -0.857 18.155 19.000 0.021 0.000 0.835 96 A HN 0.246 nan 8.150 nan 0.000 0.445 97 I N -0.317 120.220 120.570 -0.055 0.000 2.145 97 I HA -0.319 3.851 4.170 -0.000 0.000 0.244 97 I C 2.386 178.585 176.117 0.137 0.000 1.075 97 I CA 1.951 63.270 61.300 0.031 0.000 1.332 97 I CB -0.513 37.318 38.000 -0.281 0.000 1.033 97 I HN 0.424 nan 8.210 nan 0.000 0.410 98 D N 0.821 121.238 120.400 0.029 0.000 2.104 98 D HA -0.233 4.407 4.640 -0.000 0.000 0.194 98 D C 2.162 178.496 176.300 0.057 0.000 0.994 98 D CA 1.518 55.544 54.000 0.044 0.000 0.830 98 D CB 0.067 40.861 40.800 -0.009 0.000 0.959 98 D HN 0.275 nan 8.370 nan 0.000 0.452 99 K N 0.014 120.434 120.400 0.033 0.000 2.062 99 K HA -0.059 4.261 4.320 -0.000 0.000 0.205 99 K C 2.198 178.794 176.600 -0.007 0.000 1.051 99 K CA 0.787 57.083 56.287 0.015 0.000 0.941 99 K CB 0.175 32.681 32.500 0.010 0.000 0.719 99 K HN 0.148 nan 8.250 nan 0.000 0.440 100 Q N -1.313 118.472 119.800 -0.026 0.000 2.389 100 Q HA -0.030 4.310 4.340 -0.000 0.000 0.204 100 Q C 0.867 176.646 176.000 -0.369 0.000 0.944 100 Q CA 0.759 56.449 55.803 -0.188 0.000 0.908 100 Q CB 0.351 28.943 28.738 -0.244 0.000 1.002 100 Q HN 0.256 nan 8.270 nan 0.000 0.493 101 F N -1.744 118.227 119.950 0.035 0.000 2.746 101 F HA 0.314 4.840 4.527 -0.001 0.000 0.313 101 F C 1.455 177.289 175.800 0.057 0.000 1.095 101 F CA 0.484 58.528 58.000 0.074 0.000 1.224 101 F CB 1.382 40.464 39.000 0.136 0.000 1.060 101 F HN 0.112 nan 8.300 nan 0.000 0.584 102 G N 0.381 109.285 108.800 0.173 0.000 2.399 102 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.216 102 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.216 102 G C 0.302 175.264 174.900 0.102 0.000 1.096 102 G CA 0.180 45.345 45.100 0.109 0.000 0.650 102 G HN 0.829 nan 8.290 nan 0.000 0.512 103 S N -1.608 114.177 115.700 0.141 0.000 2.636 103 S HA 0.607 5.077 4.470 -0.000 0.000 0.266 103 S C 0.207 174.900 174.600 0.154 0.000 1.147 103 S CA 0.408 58.674 58.200 0.111 0.000 0.815 103 S CB 0.752 63.992 63.200 0.068 0.000 1.119 103 S HN 1.304 nan 8.310 nan 0.000 0.470 104 F N 2.047 121.960 119.950 -0.061 0.000 2.163 104 F HA 0.156 4.683 4.527 0.000 0.000 0.297 104 F C 2.185 177.923 175.800 -0.104 0.000 1.094 104 F CA 1.917 59.853 58.000 -0.107 0.000 1.290 104 F CB -0.503 38.375 39.000 -0.203 0.000 1.017 104 F HN 0.685 nan 8.300 nan 0.000 0.483 105 E N 0.567 120.656 120.200 -0.185 0.000 2.058 105 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 105 E C 2.093 178.540 176.600 -0.256 0.000 0.997 105 E CA 1.294 57.511 56.400 -0.306 0.000 0.801 105 E CB -0.712 28.904 29.700 -0.140 0.000 0.746 105 E HN 0.235 nan 8.360 nan 0.000 0.450 106 K N 0.744 121.087 120.400 -0.095 0.000 2.063 106 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 106 K C 1.943 178.514 176.600 -0.048 0.000 1.048 106 K CA 0.974 57.249 56.287 -0.019 0.000 0.928 106 K CB -0.710 31.845 32.500 0.092 0.000 0.713 106 K HN 0.163 nan 8.250 nan 0.000 0.442 107 F N 1.410 121.207 119.950 -0.256 0.000 2.075 107 F HA -0.139 4.388 4.527 0.000 0.000 0.297 107 F C 1.579 177.135 175.800 -0.406 0.000 1.113 107 F CA 1.749 59.457 58.000 -0.488 0.000 1.218 107 F CB -0.280 38.342 39.000 -0.631 0.000 0.984 107 F HN -0.057 nan 8.300 nan 0.000 0.472 108 K N 0.205 120.031 120.400 -0.957 0.000 2.074 108 K HA -0.274 4.045 4.320 -0.000 0.000 0.209 108 K C 2.178 178.514 176.600 -0.439 0.000 1.048 108 K CA 1.924 57.553 56.287 -1.096 0.000 0.926 108 K CB -0.498 31.128 32.500 -1.456 0.000 0.713 108 K HN 0.514 nan 8.250 nan 0.000 0.444 109 E N 1.334 121.336 120.200 -0.329 0.000 2.038 109 E HA -0.239 4.111 4.350 -0.000 0.000 0.195 109 E C 1.825 178.380 176.600 -0.077 0.000 1.000 109 E CA 1.460 57.774 56.400 -0.143 0.000 0.803 109 E CB 0.102 29.739 29.700 -0.105 0.000 0.750 109 E HN 0.275 nan 8.360 nan 0.000 0.448 110 E N -0.506 119.642 120.200 -0.087 0.000 2.110 110 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 110 E C 1.790 178.378 176.600 -0.020 0.000 0.988 110 E CA 1.035 57.430 56.400 -0.010 0.000 0.804 110 E CB -0.172 29.580 29.700 0.087 0.000 0.745 110 E HN 0.291 nan 8.360 nan 0.000 0.458 111 F N 1.473 121.242 119.950 -0.301 0.000 2.146 111 F HA -0.195 4.332 4.527 0.000 0.000 0.298 111 F C 1.968 177.738 175.800 -0.049 0.000 1.096 111 F CA 1.124 58.980 58.000 -0.241 0.000 1.275 111 F CB 0.086 38.804 39.000 -0.470 0.000 1.008 111 F HN -0.008 nan 8.300 nan 0.000 0.480 112 N N -0.348 118.461 118.700 0.181 0.000 2.120 112 N HA -0.140 4.599 4.740 -0.000 0.000 0.188 112 N C 1.797 177.316 175.510 0.015 0.000 1.024 112 N CA 1.949 55.087 53.050 0.146 0.000 0.852 112 N CB -0.948 37.642 38.487 0.173 0.000 1.003 112 N HN 0.226 nan 8.380 nan 0.000 0.424 113 T N 0.978 115.530 114.554 -0.004 0.000 2.746 113 T HA -0.069 4.280 4.350 -0.000 0.000 0.267 113 T C 1.954 176.630 174.700 -0.041 0.000 1.039 113 T CA 1.403 63.493 62.100 -0.017 0.000 1.142 113 T CB -0.387 68.478 68.868 -0.005 0.000 0.866 113 T HN 0.336 nan 8.240 nan 0.000 0.444 114 A N 1.333 124.105 122.820 -0.080 0.000 1.908 114 A HA 0.067 4.387 4.320 -0.000 0.000 0.218 114 A C 2.612 180.118 177.584 -0.129 0.000 1.181 114 A CA 1.933 53.903 52.037 -0.112 0.000 0.627 114 A CB -1.310 17.574 19.000 -0.194 0.000 0.818 114 A HN 0.524 nan 8.150 nan 0.000 0.445 115 G N -1.650 107.049 108.800 -0.170 0.000 2.403 115 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.216 115 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.216 115 G C 1.509 176.362 174.900 -0.078 0.000 1.154 115 G CA 1.496 46.519 45.100 -0.129 0.000 0.784 115 G HN 0.434 nan 8.290 nan 0.000 0.538 116 T N 0.560 115.077 114.554 -0.061 0.000 2.904 116 T HA -0.045 4.305 4.350 -0.000 0.000 0.267 116 T C 2.558 177.248 174.700 -0.016 0.000 1.059 116 T CA 1.568 63.638 62.100 -0.049 0.000 1.137 116 T CB -0.210 68.635 68.868 -0.038 0.000 0.879 116 T HN 0.236 nan 8.240 nan 0.000 0.467 117 T N 1.578 116.125 114.554 -0.010 0.000 2.942 117 T HA 0.199 4.549 4.350 -0.000 0.000 0.265 117 T C 0.799 175.528 174.700 0.048 0.000 1.062 117 T CA 0.059 62.170 62.100 0.019 0.000 1.139 117 T CB -0.271 68.601 68.868 0.008 0.000 0.883 117 T HN 0.262 nan 8.240 nan 0.000 0.468 118 L N 2.569 123.803 121.223 0.019 0.000 2.654 118 L HA 0.159 4.498 4.340 -0.000 0.000 0.271 118 L C -0.461 176.443 176.870 0.057 0.000 1.169 118 L CA -0.323 54.536 54.840 0.032 0.000 0.947 118 L CB -0.010 42.042 42.059 -0.012 0.000 1.232 118 L HN 0.138 nan 8.230 nan 0.000 0.486 119 F N 6.095 126.012 119.950 -0.054 0.000 2.438 119 F HA 0.570 5.097 4.527 -0.000 0.000 0.356 119 F C 0.835 176.577 175.800 -0.097 0.000 1.099 119 F CA 0.965 58.926 58.000 -0.064 0.000 1.185 119 F CB 0.503 39.474 39.000 -0.049 0.000 1.115 119 F HN 0.737 nan 8.300 nan 0.000 0.526 120 G N 3.325 111.688 108.800 -0.729 0.000 2.508 120 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.220 120 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.220 120 G C -0.939 173.661 174.900 -0.500 0.000 1.287 120 G CA -0.504 44.224 45.100 -0.621 0.000 0.916 120 G HN 0.816 nan 8.290 nan 0.000 0.574 121 S N 0.343 115.670 115.700 -0.621 0.000 2.585 121 S HA 0.826 5.296 4.470 -0.000 0.000 0.277 121 S C 0.721 174.939 174.600 -0.638 0.000 1.241 121 S CA 0.797 58.414 58.200 -0.970 0.000 1.041 121 S CB 1.210 63.255 63.200 -1.925 0.000 0.987 121 S HN 2.226 nan 8.310 nan 0.000 0.512 122 G N 0.646 109.178 108.800 -0.447 0.000 2.325 122 G HA2 0.467 4.427 3.960 -0.000 0.000 0.295 122 G HA3 0.467 4.427 3.960 -0.000 0.000 0.295 122 G C -2.632 172.296 174.900 0.046 0.000 1.274 122 G CA -0.872 44.259 45.100 0.051 0.000 0.857 122 G HN 0.552 nan 8.290 nan 0.000 0.499 123 W N -1.052 120.322 121.300 0.123 0.000 3.032 123 W HA 0.633 5.293 4.660 -0.001 0.000 0.335 123 W C -0.564 175.947 176.519 -0.014 0.000 1.154 123 W CA -0.762 56.604 57.345 0.036 0.000 1.204 123 W CB 2.217 31.748 29.460 0.119 0.000 1.416 123 W HN 0.481 nan 8.180 nan 0.000 0.521 124 V N 3.112 123.034 119.914 0.014 0.000 2.417 124 V HA 0.639 4.758 4.120 -0.000 0.000 0.291 124 V C -1.691 174.290 176.094 -0.188 0.000 1.024 124 V CA -0.690 61.509 62.300 -0.168 0.000 0.861 124 V CB 0.513 32.027 31.823 -0.515 0.000 0.985 124 V HN 0.629 nan 8.190 nan 0.000 0.436 125 W N 5.290 126.628 121.300 0.063 0.000 2.761 125 W HA 0.657 5.316 4.660 -0.001 0.000 0.340 125 W C -0.739 176.005 176.519 0.374 0.000 1.072 125 W CA -0.796 56.692 57.345 0.239 0.000 1.215 125 W CB 2.157 31.714 29.460 0.162 0.000 1.420 125 W HN 0.510 nan 8.180 nan 0.000 0.519 126 L N 3.596 125.278 121.223 0.765 0.000 2.265 126 L HA 0.834 5.174 4.340 -0.000 0.000 0.289 126 L C -0.369 176.763 176.870 0.436 0.000 1.033 126 L CA -0.435 54.763 54.840 0.597 0.000 0.814 126 L CB 0.193 42.505 42.059 0.423 0.000 1.203 126 L HN 0.430 nan 8.230 nan 0.000 0.423 127 A N 3.367 126.386 122.820 0.332 0.000 2.430 127 A HA 0.887 5.206 4.320 -0.000 0.000 0.300 127 A C -0.921 176.768 177.584 0.175 0.000 1.124 127 A CA -0.543 51.621 52.037 0.212 0.000 0.766 127 A CB 1.778 20.868 19.000 0.150 0.000 1.328 127 A HN 0.650 nan 8.150 nan 0.000 0.424 128 S N -0.207 115.583 115.700 0.150 0.000 2.536 128 S HA 0.578 5.047 4.470 -0.000 0.000 0.287 128 S C -0.962 173.719 174.600 0.135 0.000 1.101 128 S CA -0.572 57.733 58.200 0.174 0.000 0.950 128 S CB 1.003 64.375 63.200 0.287 0.000 1.056 128 S HN 0.892 nan 8.310 nan 0.000 0.481 129 D N 2.759 123.230 120.400 0.120 0.000 2.511 129 D HA 0.517 5.157 4.640 -0.000 0.000 0.276 129 D C 1.487 177.830 176.300 0.071 0.000 1.220 129 D CA -0.090 53.957 54.000 0.079 0.000 1.077 129 D CB -0.096 40.742 40.800 0.063 0.000 1.126 129 D HN 0.478 nan 8.370 nan 0.000 0.583 130 A N -0.214 122.632 122.820 0.043 0.000 1.917 130 A HA -0.255 4.064 4.320 -0.000 0.000 0.219 130 A C 1.601 179.197 177.584 0.020 0.000 1.182 130 A CA 1.804 53.856 52.037 0.025 0.000 0.633 130 A CB -1.280 17.729 19.000 0.016 0.000 0.819 130 A HN 0.710 nan 8.150 nan 0.000 0.448 131 N N -0.782 117.937 118.700 0.031 0.000 2.370 131 N HA 0.338 5.078 4.740 -0.000 0.000 0.198 131 N C 0.805 176.346 175.510 0.051 0.000 1.156 131 N CA 0.375 53.440 53.050 0.025 0.000 0.839 131 N CB 0.185 38.687 38.487 0.024 0.000 0.989 131 N HN 0.622 nan 8.380 nan 0.000 0.468 132 G N 1.598 110.454 108.800 0.093 0.000 2.160 132 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.251 132 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.251 132 G C 0.030 175.096 174.900 0.277 0.000 1.008 132 G CA 0.029 45.273 45.100 0.239 0.000 0.724 132 G HN 0.413 nan 8.290 nan 0.000 0.514 133 K N 0.151 120.646 120.400 0.158 0.000 2.276 133 K HA 0.591 4.911 4.320 -0.000 0.000 0.283 133 K C 0.776 177.448 176.600 0.119 0.000 1.044 133 K CA -0.629 55.722 56.287 0.107 0.000 0.944 133 K CB 0.233 32.770 32.500 0.062 0.000 1.012 133 K HN 0.242 nan 8.250 nan 0.000 0.472 134 L N 3.204 124.484 121.223 0.095 0.000 2.357 134 L HA 0.398 4.738 4.340 -0.000 0.000 0.273 134 L C -0.146 176.840 176.870 0.193 0.000 1.080 134 L CA -0.530 54.401 54.840 0.151 0.000 0.803 134 L CB 1.628 43.807 42.059 0.199 0.000 1.174 134 L HN 0.805 nan 8.230 nan 0.000 0.443 135 S N 1.729 117.600 115.700 0.284 0.000 2.537 135 S HA 0.633 5.103 4.470 -0.000 0.000 0.270 135 S C -0.945 173.892 174.600 0.396 0.000 1.142 135 S CA -0.840 57.543 58.200 0.305 0.000 0.870 135 S CB 1.513 64.828 63.200 0.190 0.000 1.112 135 S HN 0.410 nan 8.310 nan 0.000 0.466 136 I N 2.503 123.319 120.570 0.411 0.000 2.297 136 I HA 0.323 4.492 4.170 -0.000 0.000 0.291 136 I C -0.142 176.118 176.117 0.238 0.000 1.033 136 I CA -0.192 61.334 61.300 0.377 0.000 1.253 136 I CB 0.917 39.123 38.000 0.343 0.000 1.396 136 I HN 0.577 nan 8.210 nan 0.000 0.476 137 E N 7.212 127.564 120.200 0.253 0.000 2.134 137 E HA 0.311 4.661 4.350 -0.000 0.000 0.278 137 E C -0.682 176.034 176.600 0.193 0.000 0.959 137 E CA -0.687 55.839 56.400 0.209 0.000 0.783 137 E CB 1.709 31.543 29.700 0.224 0.000 1.095 137 E HN 0.376 nan 8.360 nan 0.000 0.399 138 K N 2.850 123.331 120.400 0.135 0.000 2.267 138 K HA 0.188 4.507 4.320 -0.000 0.000 0.282 138 K C -0.253 176.449 176.600 0.169 0.000 1.078 138 K CA -0.348 56.010 56.287 0.118 0.000 0.903 138 K CB 0.974 33.514 32.500 0.067 0.000 1.111 138 K HN 0.305 nan 8.250 nan 0.000 0.475 139 E N 4.963 125.314 120.200 0.252 0.000 2.114 139 E HA 0.221 4.571 4.350 -0.000 0.000 0.266 139 E C -2.410 174.354 176.600 0.273 0.000 0.896 139 E CA -2.158 54.409 56.400 0.280 0.000 0.750 139 E CB 1.476 31.405 29.700 0.381 0.000 1.121 139 E HN 0.355 nan 8.360 nan 0.000 0.413 140 P HA 0.016 nan 4.420 nan 0.000 0.271 140 P C 0.321 177.750 177.300 0.215 0.000 1.216 140 P CA -0.129 63.057 63.100 0.143 0.000 0.776 140 P CB 0.847 32.604 31.700 0.096 0.000 0.881 141 N N 1.807 120.595 118.700 0.145 0.000 1.758 141 N HA -0.302 4.438 4.740 -0.000 0.000 0.152 141 N C 1.080 176.993 175.510 0.672 0.000 0.558 141 N CA 2.678 55.904 53.050 0.293 0.000 1.229 141 N CB -2.022 36.595 38.487 0.216 0.000 1.337 141 N HN 0.600 nan 8.380 nan 0.000 0.432 142 A N 0.962 124.048 122.820 0.443 0.000 2.387 142 A HA 0.516 4.836 4.320 -0.000 0.000 0.234 142 A C 1.088 178.689 177.584 0.028 0.000 1.253 142 A CA 0.723 52.875 52.037 0.192 0.000 0.894 142 A CB -0.589 18.368 19.000 -0.072 0.000 0.963 142 A HN 0.705 nan 8.150 nan 0.000 0.508 143 G N 0.334 109.285 108.800 0.253 0.000 2.554 143 G HA2 0.329 4.289 3.960 -0.000 0.000 0.238 143 G HA3 0.329 4.289 3.960 -0.000 0.000 0.238 143 G C -0.230 174.696 174.900 0.044 0.000 1.259 143 G CA -0.148 45.102 45.100 0.249 0.000 0.843 143 G HN 0.340 nan 8.290 nan 0.000 0.582 144 N N 1.532 120.206 118.700 -0.042 0.000 2.406 144 N HA 0.248 4.988 4.740 -0.000 0.000 0.283 144 N C -2.072 173.266 175.510 -0.286 0.000 1.074 144 N CA -1.661 51.175 53.050 -0.357 0.000 0.916 144 N CB 2.783 40.985 38.487 -0.475 0.000 1.639 144 N HN 0.075 nan 8.380 nan 0.000 0.485 145 P HA -0.154 nan 4.420 nan 0.000 0.219 145 P C 1.491 178.694 177.300 -0.162 0.000 1.144 145 P CA 1.231 64.199 63.100 -0.220 0.000 0.806 145 P CB 0.039 31.601 31.700 -0.230 0.000 0.771 146 V N -1.869 117.918 119.914 -0.212 0.000 2.720 146 V HA -0.165 3.955 4.120 -0.000 0.000 0.256 146 V C 2.661 178.719 176.094 -0.060 0.000 1.082 146 V CA 1.771 63.995 62.300 -0.127 0.000 1.101 146 V CB -1.691 30.048 31.823 -0.139 0.000 0.693 146 V HN -0.045 nan 8.190 nan 0.000 0.479 147 R N 1.901 122.375 120.500 -0.043 0.000 2.081 147 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 147 R C 2.107 178.396 176.300 -0.018 0.000 1.131 147 R CA 1.881 57.978 56.100 -0.004 0.000 0.960 147 R CB -0.423 29.891 30.300 0.023 0.000 0.856 147 R HN 0.637 nan 8.270 nan 0.000 0.436 148 K N -1.002 119.386 120.400 -0.020 0.000 2.458 148 K HA 0.232 4.552 4.320 -0.000 0.000 0.194 148 K C 0.567 177.163 176.600 -0.007 0.000 1.024 148 K CA 0.539 56.820 56.287 -0.010 0.000 1.108 148 K CB 0.489 32.990 32.500 0.001 0.000 0.846 148 K HN 0.394 nan 8.250 nan 0.000 0.518 149 G N 1.558 110.349 108.800 -0.014 0.000 2.147 149 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.244 149 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.244 149 G C -0.041 174.856 174.900 -0.006 0.000 1.005 149 G CA -0.084 45.011 45.100 -0.008 0.000 0.713 149 G HN 0.196 nan 8.290 nan 0.000 0.515 150 L N -0.668 120.544 121.223 -0.017 0.000 2.365 150 L HA 0.546 4.886 4.340 -0.000 0.000 0.267 150 L C 0.440 177.295 176.870 -0.026 0.000 1.033 150 L CA -1.207 53.631 54.840 -0.003 0.000 0.802 150 L CB 1.277 43.341 42.059 0.009 0.000 1.267 150 L HN 0.130 nan 8.230 nan 0.000 0.457 151 N N 2.054 120.761 118.700 0.011 0.000 2.437 151 N HA 0.293 5.033 4.740 -0.000 0.000 0.259 151 N C -2.583 172.929 175.510 0.003 0.000 0.983 151 N CA -1.762 51.293 53.050 0.008 0.000 0.937 151 N CB 1.221 39.750 38.487 0.069 0.000 1.122 151 N HN 0.136 nan 8.380 nan 0.000 0.499 152 P HA 0.126 nan 4.420 nan 0.000 0.281 152 P C 0.188 177.565 177.300 0.128 0.000 1.286 152 P CA -0.108 62.910 63.100 -0.136 0.000 0.772 152 P CB 1.102 32.366 31.700 -0.726 0.000 0.862 153 L N 2.944 124.337 121.223 0.284 0.000 2.262 153 L HA 0.271 4.610 4.340 -0.000 0.000 0.197 153 L C 0.919 177.957 176.870 0.281 0.000 1.073 153 L CA 0.613 55.601 54.840 0.247 0.000 0.800 153 L CB -0.182 41.978 42.059 0.169 0.000 0.987 153 L HN 0.257 nan 8.230 nan 0.000 0.470 154 L N 0.351 121.769 121.223 0.327 0.000 2.438 154 L HA 0.759 5.099 4.340 -0.000 0.000 0.270 154 L C -0.676 176.130 176.870 -0.106 0.000 0.972 154 L CA -0.147 54.725 54.840 0.053 0.000 0.831 154 L CB 1.822 43.785 42.059 -0.159 0.000 1.273 154 L HN -0.039 nan 8.230 nan 0.000 0.405 155 G N 3.755 112.158 108.800 -0.663 0.000 2.590 155 G HA2 0.598 4.558 3.960 -0.000 0.000 0.310 155 G HA3 0.598 4.558 3.960 -0.000 0.000 0.310 155 G C -1.653 173.165 174.900 -0.136 0.000 1.347 155 G CA -0.303 44.026 45.100 -1.285 0.000 0.963 155 G HN 0.260 nan 8.290 nan 0.000 0.494 156 F N 1.262 121.126 119.950 -0.143 0.000 2.436 156 F HA 0.366 4.893 4.527 -0.000 0.000 0.340 156 F C 0.113 175.732 175.800 -0.302 0.000 1.113 156 F CA -1.935 56.058 58.000 -0.012 0.000 1.022 156 F CB 2.186 41.163 39.000 -0.039 0.000 1.128 156 F HN 0.323 nan 8.300 nan 0.000 0.466 157 D N 2.793 122.914 120.400 -0.465 0.000 2.339 157 D HA 0.227 4.866 4.640 -0.000 0.000 0.241 157 D C 0.550 176.516 176.300 -0.557 0.000 1.183 157 D CA -0.008 53.172 54.000 -1.367 0.000 0.859 157 D CB 1.158 40.898 40.800 -1.767 0.000 1.067 157 D HN 0.323 nan 8.370 nan 0.000 0.484 158 V N 1.608 121.254 119.914 -0.446 0.000 3.342 158 V HA 0.375 4.495 4.120 -0.000 0.000 0.322 158 V C 0.312 176.322 176.094 -0.139 0.000 1.370 158 V CA -0.944 61.278 62.300 -0.131 0.000 1.170 158 V CB -1.172 30.597 31.823 -0.091 0.000 1.101 158 V HN 0.264 nan 8.190 nan 0.000 0.442 159 W N 1.629 122.559 121.300 -0.617 0.000 2.181 159 W HA 0.327 4.987 4.660 -0.000 0.000 0.335 159 W C 1.575 177.593 176.519 -0.835 0.000 1.310 159 W CA 0.065 56.987 57.345 -0.706 0.000 1.226 159 W CB 0.455 29.289 29.460 -1.043 0.000 1.155 159 W HN 0.244 nan 8.180 nan 0.000 0.565 160 E N 0.665 120.531 120.200 -0.555 0.000 2.160 160 E HA -0.292 4.057 4.350 -0.000 0.000 0.195 160 E C 1.952 178.076 176.600 -0.794 0.000 0.991 160 E CA 1.633 57.532 56.400 -0.835 0.000 0.810 160 E CB -0.268 29.123 29.700 -0.515 0.000 0.742 160 E HN 0.653 nan 8.360 nan 0.000 0.466 161 H N -0.676 118.127 119.070 -0.445 0.000 2.518 161 H HA 0.106 4.662 4.556 -0.000 0.000 0.289 161 H C 1.814 176.813 175.328 -0.548 0.000 1.051 161 H CA 0.733 56.511 56.048 -0.449 0.000 1.280 161 H CB -0.016 29.410 29.762 -0.560 0.000 1.380 161 H HN 0.116 nan 8.280 nan 0.000 0.566 162 A N 1.107 123.582 122.820 -0.575 0.000 2.066 162 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 162 A C 1.478 178.926 177.584 -0.227 0.000 1.157 162 A CA 1.134 52.955 52.037 -0.359 0.000 0.670 162 A CB -0.551 18.292 19.000 -0.261 0.000 0.804 162 A HN 0.762 nan 8.150 nan 0.000 0.453 163 Y N -7.510 112.609 120.300 -0.302 0.000 2.563 163 Y HA 0.354 4.903 4.550 -0.000 0.000 0.273 163 Y C 1.455 177.316 175.900 -0.064 0.000 1.034 163 Y CA -0.703 57.189 58.100 -0.346 0.000 1.217 163 Y CB -0.357 37.565 38.460 -0.897 0.000 1.380 163 Y HN 0.009 nan 8.280 nan 0.000 0.568 164 Y N 1.840 121.941 120.300 -0.333 0.000 2.193 164 Y HA -0.216 4.334 4.550 -0.000 0.000 0.285 164 Y C 2.088 177.980 175.900 -0.012 0.000 1.166 164 Y CA 2.114 60.136 58.100 -0.129 0.000 1.181 164 Y CB -0.158 38.151 38.460 -0.251 0.000 0.976 164 Y HN 0.245 nan 8.280 nan 0.000 0.520 165 L N -1.453 119.803 121.223 0.054 0.000 2.191 165 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 165 L C 1.892 178.750 176.870 -0.021 0.000 1.103 165 L CA 1.867 56.724 54.840 0.028 0.000 0.769 165 L CB -0.558 41.538 42.059 0.062 0.000 0.908 165 L HN 0.249 nan 8.230 nan 0.000 0.438 166 T N -2.968 111.584 114.554 -0.003 0.000 3.056 166 T HA 0.018 4.367 4.350 -0.000 0.000 0.241 166 T C 1.222 175.758 174.700 -0.273 0.000 1.006 166 T CA 0.384 62.404 62.100 -0.134 0.000 1.115 166 T CB 0.070 68.853 68.868 -0.143 0.000 0.939 166 T HN 0.163 nan 8.240 nan 0.000 0.462 167 Y N 1.077 121.326 120.300 -0.084 0.000 2.442 167 Y HA 0.267 4.817 4.550 -0.000 0.000 0.250 167 Y C 1.441 177.214 175.900 -0.212 0.000 1.113 167 Y CA -0.742 57.297 58.100 -0.102 0.000 1.273 167 Y CB 0.111 38.533 38.460 -0.063 0.000 1.138 167 Y HN 0.038 nan 8.280 nan 0.000 0.522 168 Q N 0.361 119.962 119.800 -0.331 0.000 2.015 168 Q HA -0.378 3.962 4.340 -0.000 0.000 0.393 168 Q C 1.313 177.027 176.000 -0.478 0.000 0.701 168 Q CA 2.009 57.161 55.803 -1.085 0.000 0.921 168 Q CB -1.373 26.974 28.738 -0.652 0.000 2.909 168 Q HN 0.546 nan 8.270 nan 0.000 0.814 169 N N 0.904 119.513 118.700 -0.153 0.000 2.515 169 N HA -0.074 4.666 4.740 -0.000 0.000 0.185 169 N C -0.073 175.460 175.510 0.040 0.000 1.109 169 N CA 0.664 53.782 53.050 0.113 0.000 0.903 169 N CB 0.033 38.582 38.487 0.103 0.000 0.969 169 N HN 0.319 nan 8.380 nan 0.000 0.450 170 R N 1.447 121.943 120.500 -0.006 0.000 4.556 170 R HA 0.162 4.502 4.340 -0.000 0.000 0.197 170 R C 1.430 177.589 176.300 -0.235 0.000 1.791 170 R CA -0.237 55.837 56.100 -0.044 0.000 1.526 170 R CB 0.067 30.400 30.300 0.055 0.000 1.410 170 R HN 0.244 nan 8.270 nan 0.000 0.826 171 R N 1.188 121.436 120.500 -0.419 0.000 2.091 171 R HA -0.210 4.130 4.340 -0.000 0.000 0.238 171 R C 1.801 177.823 176.300 -0.464 0.000 1.136 171 R CA 1.887 57.507 56.100 -0.800 0.000 0.959 171 R CB -0.095 29.836 30.300 -0.614 0.000 0.856 171 R HN 0.453 nan 8.270 nan 0.000 0.437 172 A N 1.231 123.900 122.820 -0.252 0.000 1.908 172 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 172 A C 1.678 179.169 177.584 -0.155 0.000 1.181 172 A CA 1.977 53.919 52.037 -0.158 0.000 0.627 172 A CB -0.545 18.405 19.000 -0.082 0.000 0.818 172 A HN 0.389 nan 8.150 nan 0.000 0.445 173 D N -1.514 118.808 120.400 -0.131 0.000 2.117 173 D HA -0.154 4.486 4.640 -0.000 0.000 0.197 173 D C 1.787 177.954 176.300 -0.222 0.000 0.987 173 D CA 1.417 55.384 54.000 -0.055 0.000 0.829 173 D CB -0.547 40.328 40.800 0.125 0.000 0.961 173 D HN 0.731 nan 8.370 nan 0.000 0.460 174 H N 0.689 119.314 119.070 -0.740 0.000 2.353 174 H HA -0.034 4.522 4.556 -0.000 0.000 0.300 174 H C 2.205 177.127 175.328 -0.676 0.000 1.090 174 H CA 0.848 56.173 56.048 -1.205 0.000 1.327 174 H CB -0.101 28.783 29.762 -1.464 0.000 1.383 174 H HN 0.115 nan 8.280 nan 0.000 0.508 175 L N 0.778 121.636 121.223 -0.608 0.000 2.141 175 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 175 L C 2.838 179.492 176.870 -0.360 0.000 1.094 175 L CA 1.245 55.757 54.840 -0.547 0.000 0.763 175 L CB -0.289 41.645 42.059 -0.207 0.000 0.908 175 L HN 0.236 nan 8.230 nan 0.000 0.437 176 K N 0.006 120.313 120.400 -0.154 0.000 2.155 176 K HA -0.160 4.159 4.320 -0.000 0.000 0.203 176 K C 1.345 177.980 176.600 0.058 0.000 1.052 176 K CA 1.360 57.701 56.287 0.089 0.000 0.948 176 K CB 0.123 32.657 32.500 0.057 0.000 0.728 176 K HN 0.203 nan 8.250 nan 0.000 0.448 177 D N 1.041 121.351 120.400 -0.150 0.000 2.234 177 D HA -0.067 4.573 4.640 -0.000 0.000 0.205 177 D C 1.920 178.063 176.300 -0.262 0.000 0.962 177 D CA 0.538 54.462 54.000 -0.127 0.000 0.855 177 D CB 0.018 40.776 40.800 -0.072 0.000 0.951 177 D HN 0.202 nan 8.370 nan 0.000 0.500 178 L N -0.524 120.339 121.223 -0.599 0.000 2.127 178 L HA -0.170 4.169 4.340 -0.000 0.000 0.211 178 L C 2.131 178.740 176.870 -0.434 0.000 1.089 178 L CA 1.078 55.437 54.840 -0.801 0.000 0.757 178 L CB -0.387 40.779 42.059 -1.490 0.000 0.899 178 L HN 0.173 nan 8.230 nan 0.000 0.434 179 W N -0.196 121.062 121.300 -0.070 0.000 2.350 179 W HA -0.260 4.400 4.660 -0.000 0.000 0.289 179 W C 2.979 179.572 176.519 0.122 0.000 1.215 179 W CA 1.115 58.546 57.345 0.144 0.000 1.236 179 W CB -0.595 28.978 29.460 0.189 0.000 1.130 179 W HN 0.268 nan 8.180 nan 0.000 0.541 180 S N 1.037 116.872 115.700 0.224 0.000 2.419 180 S HA -0.181 4.289 4.470 -0.000 0.000 0.233 180 S C 1.424 176.068 174.600 0.073 0.000 1.016 180 S CA 1.389 59.676 58.200 0.146 0.000 0.974 180 S CB -0.996 62.247 63.200 0.072 0.000 0.786 180 S HN 0.486 nan 8.310 nan 0.000 0.492 181 I N -0.904 119.653 120.570 -0.022 0.000 3.941 181 I HA 0.477 4.647 4.170 -0.000 0.000 0.335 181 I C -0.424 175.754 176.117 0.103 0.000 1.402 181 I CA -0.684 60.585 61.300 -0.052 0.000 1.112 181 I CB 0.388 38.227 38.000 -0.269 0.000 1.043 181 I HN -0.063 nan 8.210 nan 0.000 0.395 182 V N 2.472 122.462 119.914 0.126 0.000 2.488 182 V HA 0.116 4.236 4.120 -0.000 0.000 0.277 182 V C -0.134 175.893 176.094 -0.111 0.000 1.046 182 V CA 0.084 62.397 62.300 0.022 0.000 0.986 182 V CB 1.079 32.780 31.823 -0.204 0.000 0.989 182 V HN 0.259 nan 8.190 nan 0.000 0.475 183 D N 4.030 124.361 120.400 -0.114 0.000 2.479 183 D HA 0.164 4.804 4.640 -0.000 0.000 0.218 183 D C 0.607 176.861 176.300 -0.076 0.000 1.131 183 D CA -0.345 53.636 54.000 -0.031 0.000 0.916 183 D CB 0.421 41.240 40.800 0.032 0.000 1.022 183 D HN 0.540 nan 8.370 nan 0.000 0.515 184 W N 1.965 123.313 121.300 0.079 0.000 2.364 184 W HA -0.123 4.537 4.660 0.000 0.000 0.281 184 W C 1.690 178.226 176.519 0.028 0.000 1.219 184 W CA 0.145 57.517 57.345 0.044 0.000 1.220 184 W CB 0.220 29.680 29.460 -0.002 0.000 1.127 184 W HN 0.371 nan 8.180 nan 0.000 0.556 185 D N 0.141 120.676 120.400 0.225 0.000 2.144 185 D HA -0.170 4.470 4.640 -0.000 0.000 0.199 185 D C 2.006 178.377 176.300 0.118 0.000 0.984 185 D CA 1.421 55.511 54.000 0.150 0.000 0.834 185 D CB -0.519 40.346 40.800 0.110 0.000 0.955 185 D HN 0.215 nan 8.370 nan 0.000 0.465 186 I N 0.283 120.904 120.570 0.085 0.000 2.439 186 I HA -0.163 4.007 4.170 -0.000 0.000 0.251 186 I C 2.250 178.404 176.117 0.063 0.000 1.139 186 I CA 0.341 61.675 61.300 0.056 0.000 1.438 186 I CB 0.110 38.121 38.000 0.020 0.000 1.085 186 I HN -0.132 nan 8.210 nan 0.000 0.427 187 V N 0.899 120.853 119.914 0.068 0.000 2.453 187 V HA -0.179 3.940 4.120 -0.000 0.000 0.247 187 V C 2.370 178.573 176.094 0.182 0.000 1.048 187 V CA 1.531 63.889 62.300 0.097 0.000 1.049 187 V CB -0.657 31.206 31.823 0.066 0.000 0.672 187 V HN 0.436 nan 8.190 nan 0.000 0.457 188 E N 1.213 121.539 120.200 0.210 0.000 2.106 188 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 188 E C 2.310 179.017 176.600 0.178 0.000 0.984 188 E CA 1.605 58.128 56.400 0.205 0.000 0.806 188 E CB -0.436 29.365 29.700 0.168 0.000 0.750 188 E HN 0.738 nan 8.360 nan 0.000 0.458 189 S N 0.890 116.669 115.700 0.132 0.000 2.547 189 S HA -0.041 4.428 4.470 -0.000 0.000 0.235 189 S C 1.750 176.413 174.600 0.104 0.000 0.980 189 S CA 0.452 58.712 58.200 0.100 0.000 0.941 189 S CB -0.145 63.100 63.200 0.076 0.000 0.763 189 S HN 0.191 nan 8.310 nan 0.000 0.532 190 R N -1.385 119.197 120.500 0.137 0.000 2.282 190 R HA 0.297 4.636 4.340 -0.000 0.000 0.195 190 R C 0.440 176.860 176.300 0.199 0.000 0.909 190 R CA -0.121 56.061 56.100 0.137 0.000 1.039 190 R CB -0.049 30.329 30.300 0.130 0.000 1.015 190 R HN 0.433 nan 8.270 nan 0.000 0.513 191 Y N 0.000 120.337 120.300 0.061 0.000 2.660 191 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 191 Y CA 0.000 58.133 58.100 0.055 0.000 1.940 191 Y CB 0.000 38.495 38.460 0.059 0.000 1.050 191 Y HN 0.000 nan 8.280 nan 0.000 0.758