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 1tqj_1_E DATA FIRST_RESID 3 DATA SEQUENCE KNIVVAPSIL SADFSRLGEE IKAVDEAGAD WIHVDVMDGR FVPNITIGPL DATA SEQUENCE IVDAIRPLTK KTLDVHLMIV EPEKYVEDFA KAGADIISVH VEHNASPHLH DATA SEQUENCE RTLCQIRELG KKAGAVLNPS TPLDFLEYVL PVCDLILIMS VNXXXXXXSF DATA SEQUENCE IPEVLPKIRA LRQMCDERGL DPWIEVDGGL KPNNTWQVLE AGANAIVAGS DATA SEQUENCE AVFNAPNYAE AIAGVRNSKR P VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.588 176.600 -0.020 0.000 0.988 3 K CA 0.000 56.190 56.287 -0.162 0.000 0.838 3 K CB 0.000 32.178 32.500 -0.537 0.000 1.064 4 N N 1.513 120.268 118.700 0.091 0.000 2.447 4 N HA 0.413 5.154 4.740 0.001 0.000 0.271 4 N C -0.187 175.417 175.510 0.157 0.000 1.226 4 N CA -0.336 52.772 53.050 0.097 0.000 0.980 4 N CB 0.693 39.228 38.487 0.080 0.000 1.206 4 N HN 0.371 nan 8.380 nan 0.000 0.558 5 I N 1.003 121.619 120.570 0.076 0.000 2.556 5 I HA 0.029 4.200 4.170 0.001 0.000 0.284 5 I C 0.219 176.304 176.117 -0.053 0.000 1.114 5 I CA -0.094 61.228 61.300 0.036 0.000 1.418 5 I CB 0.638 38.634 38.000 -0.006 0.000 1.394 5 I HN -0.041 nan 8.210 nan 0.000 0.552 6 V N 7.443 127.243 119.914 -0.190 0.000 2.547 6 V HA 0.396 4.517 4.120 0.001 0.000 0.299 6 V C -0.123 175.687 176.094 -0.473 0.000 1.040 6 V CA -0.609 61.385 62.300 -0.510 0.000 0.913 6 V CB 2.121 33.229 31.823 -1.192 0.000 0.992 6 V HN 0.383 nan 8.190 nan 0.000 0.449 7 V N 3.876 123.538 119.914 -0.420 0.000 2.448 7 V HA 0.756 4.876 4.120 0.001 0.000 0.295 7 V C 0.195 176.093 176.094 -0.326 0.000 1.025 7 V CA -0.490 61.618 62.300 -0.320 0.000 0.859 7 V CB 1.597 33.298 31.823 -0.203 0.000 0.988 7 V HN 0.953 nan 8.190 nan 0.000 0.431 8 A N 6.802 129.463 122.820 -0.264 0.000 2.709 8 A HA 0.765 5.085 4.320 0.001 0.000 0.332 8 A C -2.797 174.782 177.584 -0.008 0.000 1.241 8 A CA -1.620 50.358 52.037 -0.097 0.000 0.782 8 A CB 0.585 19.569 19.000 -0.027 0.000 1.109 8 A HN 0.608 nan 8.150 nan 0.000 0.472 9 P HA 0.031 nan 4.420 nan 0.000 0.265 9 P C 0.219 177.676 177.300 0.262 0.000 1.193 9 P CA 0.447 63.569 63.100 0.036 0.000 0.765 9 P CB 0.865 32.475 31.700 -0.151 0.000 0.823 10 S N 3.108 118.993 115.700 0.309 0.000 2.422 10 S HA 0.140 4.610 4.470 0.001 0.000 0.283 10 S C 1.295 176.060 174.600 0.275 0.000 1.163 10 S CA -0.461 57.943 58.200 0.341 0.000 1.054 10 S CB -0.717 62.657 63.200 0.290 0.000 0.967 10 S HN 0.312 nan 8.310 nan 0.000 0.499 11 I N 6.345 127.003 120.570 0.147 0.000 2.756 11 I HA -0.057 4.113 4.170 0.001 0.000 0.262 11 I C 1.775 177.831 176.117 -0.101 0.000 1.225 11 I CA 1.074 62.298 61.300 -0.127 0.000 1.472 11 I CB -0.099 37.864 38.000 -0.061 0.000 1.094 11 I HN 0.756 nan 8.210 nan 0.000 0.454 12 L N -0.599 120.706 121.223 0.137 0.000 2.189 12 L HA -0.241 4.100 4.340 0.001 0.000 0.214 12 L C 2.117 179.085 176.870 0.164 0.000 1.097 12 L CA 1.260 56.246 54.840 0.244 0.000 0.764 12 L CB -0.647 41.502 42.059 0.150 0.000 0.900 12 L HN 0.181 nan 8.230 nan 0.000 0.436 13 S N -0.815 114.875 115.700 -0.017 0.000 2.593 13 S HA 0.230 4.700 4.470 0.001 0.000 0.217 13 S C 0.849 175.247 174.600 -0.337 0.000 0.966 13 S CA 0.146 58.318 58.200 -0.047 0.000 0.914 13 S CB 0.030 63.313 63.200 0.138 0.000 0.776 13 S HN 0.382 nan 8.310 nan 0.000 0.523 14 A N 1.463 123.813 122.820 -0.783 0.000 2.257 14 A HA 0.432 4.752 4.320 0.001 0.000 0.289 14 A C -0.090 177.187 177.584 -0.511 0.000 1.095 14 A CA -0.539 50.891 52.037 -1.011 0.000 0.836 14 A CB 0.207 18.343 19.000 -1.441 0.000 1.111 14 A HN 0.159 nan 8.150 nan 0.000 0.497 15 D N 0.295 120.491 120.400 -0.339 0.000 2.359 15 D HA 0.198 4.838 4.640 0.001 0.000 0.250 15 D C 0.015 176.176 176.300 -0.231 0.000 1.264 15 D CA -0.017 53.890 54.000 -0.155 0.000 0.911 15 D CB -0.300 40.476 40.800 -0.040 0.000 1.056 15 D HN 0.333 nan 8.370 nan 0.000 0.499 16 F N 1.435 121.348 119.950 -0.062 0.000 2.699 16 F HA -0.116 4.412 4.527 0.001 0.000 0.298 16 F C 2.595 178.379 175.800 -0.026 0.000 1.154 16 F CA 0.576 58.546 58.000 -0.050 0.000 1.457 16 F CB -0.001 38.969 39.000 -0.050 0.000 1.106 16 F HN 0.373 nan 8.300 nan 0.000 0.585 17 S N 0.055 115.811 115.700 0.095 0.000 2.461 17 S HA -0.008 4.463 4.470 0.001 0.000 0.228 17 S C 1.216 175.832 174.600 0.027 0.000 1.005 17 S CA 0.250 58.487 58.200 0.062 0.000 0.942 17 S CB -0.117 63.111 63.200 0.048 0.000 0.776 17 S HN 0.389 nan 8.310 nan 0.000 0.514 18 R N 0.229 120.724 120.500 -0.008 0.000 2.795 18 R HA 0.378 4.719 4.340 0.001 0.000 0.320 18 R C 0.200 176.468 176.300 -0.054 0.000 1.223 18 R CA -0.215 55.875 56.100 -0.016 0.000 1.305 18 R CB 0.487 30.785 30.300 -0.004 0.000 1.318 18 R HN 0.196 nan 8.270 nan 0.000 0.636 19 L N 0.399 121.578 121.223 -0.074 0.000 2.093 19 L HA 0.049 4.390 4.340 0.001 0.000 0.208 19 L C 1.999 178.830 176.870 -0.065 0.000 1.085 19 L CA 2.096 56.851 54.840 -0.142 0.000 0.755 19 L CB -0.447 41.539 42.059 -0.122 0.000 0.904 19 L HN 0.447 nan 8.230 nan 0.000 0.435 20 G N -1.027 107.761 108.800 -0.020 0.000 2.446 20 G HA2 -0.273 3.688 3.960 0.001 0.000 0.217 20 G HA3 -0.273 3.688 3.960 0.001 0.000 0.217 20 G C 1.437 176.347 174.900 0.017 0.000 1.168 20 G CA 0.876 45.979 45.100 0.004 0.000 0.771 20 G HN 0.534 nan 8.290 nan 0.000 0.551 21 E N 0.194 120.404 120.200 0.017 0.000 2.110 21 E HA -0.090 4.261 4.350 0.001 0.000 0.193 21 E C 2.490 179.136 176.600 0.077 0.000 0.988 21 E CA 0.859 57.281 56.400 0.036 0.000 0.804 21 E CB -0.020 29.696 29.700 0.027 0.000 0.745 21 E HN 0.393 nan 8.360 nan 0.000 0.458 22 E N 0.578 120.823 120.200 0.075 0.000 2.072 22 E HA -0.148 4.202 4.350 0.001 0.000 0.191 22 E C 2.199 178.917 176.600 0.198 0.000 0.985 22 E CA 0.630 57.135 56.400 0.176 0.000 0.801 22 E CB 0.002 29.719 29.700 0.028 0.000 0.750 22 E HN 0.273 nan 8.360 nan 0.000 0.452 23 I N 1.383 122.009 120.570 0.094 0.000 2.179 23 I HA -0.244 3.927 4.170 0.001 0.000 0.242 23 I C 2.229 178.406 176.117 0.100 0.000 1.088 23 I CA 1.230 62.586 61.300 0.093 0.000 1.357 23 I CB -0.746 37.283 38.000 0.049 0.000 1.051 23 I HN 0.070 nan 8.210 nan 0.000 0.409 24 K N 0.909 121.358 120.400 0.081 0.000 2.032 24 K HA -0.147 4.174 4.320 0.001 0.000 0.209 24 K C 2.240 178.894 176.600 0.090 0.000 1.048 24 K CA 1.681 58.010 56.287 0.070 0.000 0.927 24 K CB -0.239 32.291 32.500 0.049 0.000 0.712 24 K HN 0.297 nan 8.250 nan 0.000 0.441 25 A N 1.190 124.088 122.820 0.129 0.000 1.902 25 A HA -0.141 4.179 4.320 0.001 0.000 0.217 25 A C 2.402 180.125 177.584 0.230 0.000 1.181 25 A CA 1.930 54.065 52.037 0.163 0.000 0.623 25 A CB -0.841 18.272 19.000 0.188 0.000 0.818 25 A HN 0.217 nan 8.150 nan 0.000 0.443 26 V N -1.825 118.230 119.914 0.236 0.000 2.548 26 V HA -0.150 3.970 4.120 0.001 0.000 0.249 26 V C 2.066 178.195 176.094 0.057 0.000 1.055 26 V CA 2.274 64.634 62.300 0.099 0.000 1.065 26 V CB -0.816 30.966 31.823 -0.068 0.000 0.681 26 V HN 0.484 nan 8.190 nan 0.000 0.462 27 D N 1.281 121.725 120.400 0.073 0.000 2.087 27 D HA -0.237 4.403 4.640 0.001 0.000 0.192 27 D C 2.131 178.459 176.300 0.046 0.000 0.993 27 D CA 2.306 56.340 54.000 0.057 0.000 0.828 27 D CB -0.264 40.573 40.800 0.061 0.000 0.968 27 D HN 0.688 nan 8.370 nan 0.000 0.448 28 E N -0.188 120.043 120.200 0.052 0.000 2.153 28 E HA -0.100 4.251 4.350 0.001 0.000 0.194 28 E C 1.890 178.510 176.600 0.033 0.000 0.988 28 E CA 0.937 57.359 56.400 0.038 0.000 0.811 28 E CB -0.130 29.591 29.700 0.035 0.000 0.746 28 E HN 0.327 nan 8.360 nan 0.000 0.466 29 A N 0.127 122.975 122.820 0.048 0.000 2.235 29 A HA 0.206 4.526 4.320 0.001 0.000 0.208 29 A C 1.697 179.288 177.584 0.011 0.000 1.172 29 A CA 0.899 52.961 52.037 0.041 0.000 0.786 29 A CB -0.203 18.853 19.000 0.093 0.000 0.804 29 A HN 0.347 nan 8.150 nan 0.000 0.479 30 G N -2.269 106.535 108.800 0.006 0.000 2.148 30 G HA2 0.162 4.122 3.960 0.001 0.000 0.203 30 G HA3 0.162 4.122 3.960 0.001 0.000 0.203 30 G C 0.395 175.277 174.900 -0.031 0.000 0.993 30 G CA 0.085 45.179 45.100 -0.009 0.000 0.661 30 G HN 1.552 nan 8.290 nan 0.000 0.518 31 A N 0.250 123.050 122.820 -0.034 0.000 2.561 31 A HA 0.458 4.778 4.320 0.001 0.000 0.234 31 A C 1.268 178.838 177.584 -0.024 0.000 1.055 31 A CA 1.127 53.132 52.037 -0.052 0.000 0.756 31 A CB 0.254 19.234 19.000 -0.034 0.000 0.986 31 A HN 0.317 nan 8.150 nan 0.000 0.505 32 D N 0.809 121.159 120.400 -0.082 0.000 2.149 32 D HA -0.003 4.638 4.640 0.001 0.000 0.206 32 D C -0.167 176.264 176.300 0.218 0.000 0.967 32 D CA 1.162 55.135 54.000 -0.044 0.000 0.848 32 D CB 0.131 40.733 40.800 -0.329 0.000 0.998 32 D HN 0.673 nan 8.370 nan 0.000 0.474 33 W N 0.315 121.568 121.300 -0.078 0.000 2.975 33 W HA 0.465 5.125 4.660 0.001 0.000 0.342 33 W C -0.440 176.071 176.519 -0.013 0.000 1.168 33 W CA -1.035 56.274 57.345 -0.061 0.000 1.141 33 W CB 0.569 29.967 29.460 -0.104 0.000 1.445 33 W HN -0.305 nan 8.180 nan 0.000 0.560 34 I N 1.906 122.631 120.570 0.258 0.000 2.339 34 I HA 0.120 4.290 4.170 0.001 0.000 0.290 34 I C -0.355 175.896 176.117 0.223 0.000 0.994 34 I CA -0.910 60.510 61.300 0.199 0.000 1.191 34 I CB 0.482 38.560 38.000 0.131 0.000 1.343 34 I HN 0.395 nan 8.210 nan 0.000 0.458 35 H N 5.852 125.009 119.070 0.144 0.000 2.517 35 H HA 0.596 5.152 4.556 0.001 0.000 0.317 35 H C -1.174 174.223 175.328 0.115 0.000 1.080 35 H CA -0.300 55.827 56.048 0.133 0.000 1.301 35 H CB 1.238 31.081 29.762 0.136 0.000 1.425 35 H HN 0.291 nan 8.280 nan 0.000 0.471 36 V N 6.190 125.899 119.914 -0.341 0.000 2.407 36 V HA 0.192 4.312 4.120 0.001 0.000 0.291 36 V C -0.524 175.385 176.094 -0.309 0.000 1.018 36 V CA -0.906 61.275 62.300 -0.199 0.000 0.842 36 V CB 1.494 33.262 31.823 -0.091 0.000 0.996 36 V HN 0.846 nan 8.190 nan 0.000 0.426 37 D N 3.985 124.288 120.400 -0.160 0.000 2.329 37 D HA 0.378 5.019 4.640 0.001 0.000 0.232 37 D C -0.562 175.645 176.300 -0.156 0.000 1.088 37 D CA -0.130 53.785 54.000 -0.142 0.000 0.835 37 D CB 2.646 43.464 40.800 0.030 0.000 1.078 37 D HN 0.258 nan 8.370 nan 0.000 0.495 38 V N 4.133 123.894 119.914 -0.255 0.000 2.370 38 V HA 0.384 4.505 4.120 0.001 0.000 0.279 38 V C 0.315 176.285 176.094 -0.208 0.000 1.029 38 V CA -0.307 61.869 62.300 -0.207 0.000 0.870 38 V CB 1.125 32.770 31.823 -0.295 0.000 0.984 38 V HN 0.420 nan 8.190 nan 0.000 0.451 39 M N 4.224 123.746 119.600 -0.130 0.000 2.393 39 M HA 0.434 4.915 4.480 0.001 0.000 0.299 39 M C -0.375 175.883 176.300 -0.069 0.000 1.103 39 M CA -0.629 54.615 55.300 -0.094 0.000 0.910 39 M CB 2.348 34.907 32.600 -0.068 0.000 1.659 39 M HN 0.731 nan 8.290 nan 0.000 0.445 40 D N 0.165 120.540 120.400 -0.042 0.000 2.395 40 D HA 0.190 4.831 4.640 0.001 0.000 0.213 40 D C 1.127 177.417 176.300 -0.018 0.000 1.110 40 D CA 0.374 54.352 54.000 -0.036 0.000 0.835 40 D CB 0.228 41.013 40.800 -0.025 0.000 0.965 40 D HN 0.957 nan 8.370 nan 0.000 0.505 41 G N 0.908 109.699 108.800 -0.015 0.000 2.196 41 G HA2 -0.388 3.573 3.960 0.001 0.000 0.268 41 G HA3 -0.388 3.573 3.960 0.001 0.000 0.268 41 G C 1.285 176.182 174.900 -0.005 0.000 0.975 41 G CA 0.746 45.836 45.100 -0.016 0.000 0.648 41 G HN 0.385 nan 8.290 nan 0.000 0.538 42 R N -1.313 119.200 120.500 0.021 0.000 2.064 42 R HA 0.307 4.648 4.340 0.001 0.000 0.210 42 R C 2.137 178.466 176.300 0.049 0.000 1.221 42 R CA 0.822 56.943 56.100 0.035 0.000 1.055 42 R CB -0.932 29.404 30.300 0.059 0.000 0.946 42 R HN 0.424 nan 8.270 nan 0.000 0.459 43 F N 2.427 122.334 119.950 -0.071 0.000 2.234 43 F HA -0.080 4.447 4.527 0.000 0.000 0.299 43 F C 0.797 176.527 175.800 -0.117 0.000 1.087 43 F CA 0.538 58.475 58.000 -0.105 0.000 1.340 43 F CB 0.424 39.336 39.000 -0.148 0.000 1.031 43 F HN -0.192 nan 8.300 nan 0.000 0.500 44 V N -3.163 116.728 119.914 -0.039 0.000 3.007 44 V HA 0.474 4.594 4.120 0.001 0.000 0.311 44 V C -2.627 173.435 176.094 -0.055 0.000 1.120 44 V CA -1.921 60.321 62.300 -0.097 0.000 0.980 44 V CB 1.503 33.303 31.823 -0.038 0.000 1.033 44 V HN -0.091 nan 8.190 nan 0.000 0.429 45 P HA 0.316 nan 4.420 nan 0.000 0.220 45 P C -0.734 176.545 177.300 -0.036 0.000 1.778 45 P CA 0.412 63.485 63.100 -0.045 0.000 0.912 45 P CB -0.326 31.344 31.700 -0.049 0.000 1.861 46 N N 0.439 119.119 118.700 -0.033 0.000 2.367 46 N HA 0.365 5.105 4.740 0.001 0.000 0.278 46 N C -1.507 173.977 175.510 -0.042 0.000 1.117 46 N CA -0.648 52.380 53.050 -0.037 0.000 0.867 46 N CB 1.390 39.857 38.487 -0.033 0.000 1.649 46 N HN -0.135 nan 8.380 nan 0.000 0.479 47 I N 1.854 122.392 120.570 -0.053 0.000 2.354 47 I HA 0.357 4.528 4.170 0.001 0.000 0.292 47 I C 1.214 177.278 176.117 -0.087 0.000 0.989 47 I CA -0.340 60.921 61.300 -0.065 0.000 1.188 47 I CB 1.791 39.754 38.000 -0.062 0.000 1.342 47 I HN 0.754 nan 8.210 nan 0.000 0.457 48 T N 4.195 118.691 114.554 -0.097 0.000 3.422 48 T HA 0.520 4.870 4.350 0.001 0.000 0.192 48 T C 0.220 174.832 174.700 -0.148 0.000 0.857 48 T CA -0.125 61.896 62.100 -0.132 0.000 1.400 48 T CB 0.265 69.068 68.868 -0.109 0.000 1.864 48 T HN 0.490 nan 8.240 nan 0.000 0.415 49 I N -0.361 120.147 120.570 -0.102 0.000 2.752 49 I HA 0.850 5.020 4.170 0.001 0.000 0.295 49 I C -0.042 176.085 176.117 0.017 0.000 1.219 49 I CA -1.487 59.771 61.300 -0.070 0.000 1.030 49 I CB 2.005 39.967 38.000 -0.064 0.000 1.259 49 I HN 0.610 nan 8.210 nan 0.000 0.423 50 G N 3.185 111.994 108.800 0.014 0.000 2.795 50 G HA2 0.589 4.549 3.960 0.001 0.000 0.267 50 G HA3 0.589 4.549 3.960 0.001 0.000 0.267 50 G C -2.223 172.679 174.900 0.003 0.000 1.362 50 G CA -1.531 43.594 45.100 0.042 0.000 1.048 50 G HN 0.464 nan 8.290 nan 0.000 0.547 51 P HA -0.113 nan 4.420 nan 0.000 0.217 51 P C 2.206 179.408 177.300 -0.164 0.000 1.148 51 P CA 1.133 63.944 63.100 -0.480 0.000 0.828 51 P CB -0.056 31.220 31.700 -0.707 0.000 0.783 52 L N -3.743 117.410 121.223 -0.116 0.000 2.191 52 L HA -0.117 4.224 4.340 0.001 0.000 0.212 52 L C 1.838 178.703 176.870 -0.008 0.000 1.103 52 L CA 1.765 56.572 54.840 -0.056 0.000 0.769 52 L CB -1.052 40.977 42.059 -0.050 0.000 0.908 52 L HN -0.142 nan 8.230 nan 0.000 0.438 53 I N 0.169 120.751 120.570 0.021 0.000 2.406 53 I HA -0.117 4.053 4.170 0.001 0.000 0.249 53 I C 2.706 178.871 176.117 0.080 0.000 1.122 53 I CA 0.840 62.182 61.300 0.069 0.000 1.431 53 I CB -1.029 37.032 38.000 0.103 0.000 1.087 53 I HN 0.148 nan 8.210 nan 0.000 0.424 54 V N 1.321 121.291 119.914 0.093 0.000 2.332 54 V HA -0.281 3.840 4.120 0.001 0.000 0.248 54 V C 2.251 178.374 176.094 0.049 0.000 1.055 54 V CA 1.894 64.252 62.300 0.096 0.000 1.038 54 V CB -0.666 31.261 31.823 0.173 0.000 0.651 54 V HN 0.336 nan 8.190 nan 0.000 0.450 55 D N 0.361 120.772 120.400 0.018 0.000 2.123 55 D HA -0.153 4.487 4.640 0.001 0.000 0.196 55 D C 2.221 178.530 176.300 0.016 0.000 0.992 55 D CA 1.733 55.736 54.000 0.005 0.000 0.833 55 D CB -0.215 40.576 40.800 -0.015 0.000 0.954 55 D HN 0.472 nan 8.370 nan 0.000 0.455 56 A N 0.487 123.321 122.820 0.024 0.000 1.930 56 A HA -0.095 4.226 4.320 0.001 0.000 0.217 56 A C 2.356 179.958 177.584 0.030 0.000 1.175 56 A CA 0.737 52.791 52.037 0.027 0.000 0.627 56 A CB -0.526 18.496 19.000 0.038 0.000 0.815 56 A HN 0.184 nan 8.150 nan 0.000 0.443 57 I N -1.264 119.328 120.570 0.037 0.000 2.406 57 I HA -0.160 4.010 4.170 0.001 0.000 0.249 57 I C 2.572 178.708 176.117 0.031 0.000 1.122 57 I CA 1.205 62.526 61.300 0.035 0.000 1.431 57 I CB -0.164 37.863 38.000 0.045 0.000 1.087 57 I HN 0.268 nan 8.210 nan 0.000 0.424 58 R N 2.027 122.545 120.500 0.029 0.000 2.096 58 R HA -0.152 4.188 4.340 0.001 0.000 0.240 58 R C -0.688 175.624 176.300 0.021 0.000 1.139 58 R CA 1.932 58.047 56.100 0.024 0.000 0.952 58 R CB -1.693 28.619 30.300 0.020 0.000 0.854 58 R HN 0.228 nan 8.270 nan 0.000 0.436 59 P HA -0.040 nan 4.420 nan 0.000 0.237 59 P C 0.629 177.941 177.300 0.020 0.000 1.178 59 P CA 0.992 64.103 63.100 0.017 0.000 0.766 59 P CB 0.049 31.757 31.700 0.014 0.000 0.876 60 L N -1.861 119.375 121.223 0.023 0.000 2.446 60 L HA 0.159 4.499 4.340 0.001 0.000 0.219 60 L C 1.213 178.101 176.870 0.031 0.000 1.116 60 L CA 0.597 55.452 54.840 0.026 0.000 0.844 60 L CB -0.232 41.842 42.059 0.026 0.000 0.970 60 L HN 0.008 nan 8.230 nan 0.000 0.457 61 T N -1.135 113.438 114.554 0.032 0.000 2.900 61 T HA 0.291 4.642 4.350 0.001 0.000 0.303 61 T C 0.180 174.899 174.700 0.032 0.000 1.142 61 T CA -0.604 61.518 62.100 0.037 0.000 1.007 61 T CB 1.946 70.843 68.868 0.047 0.000 1.156 61 T HN -0.018 nan 8.240 nan 0.000 0.490 62 K N 1.252 121.672 120.400 0.034 0.000 2.367 62 K HA 0.228 4.548 4.320 0.001 0.000 0.194 62 K C 0.607 177.228 176.600 0.034 0.000 1.027 62 K CA -0.180 56.125 56.287 0.030 0.000 1.075 62 K CB 0.325 32.843 32.500 0.029 0.000 0.845 62 K HN 0.275 nan 8.250 nan 0.000 0.529 63 K N 1.721 122.150 120.400 0.048 0.000 2.219 63 K HA 0.012 4.333 4.320 0.001 0.000 0.258 63 K C 0.517 177.140 176.600 0.037 0.000 1.008 63 K CA 0.103 56.432 56.287 0.069 0.000 0.928 63 K CB 0.697 33.258 32.500 0.101 0.000 0.983 63 K HN 0.024 nan 8.250 nan 0.000 0.484 64 T N 0.351 114.914 114.554 0.016 0.000 2.916 64 T HA 0.195 4.545 4.350 0.001 0.000 0.303 64 T C 0.180 174.817 174.700 -0.105 0.000 1.025 64 T CA -0.482 61.528 62.100 -0.151 0.000 1.142 64 T CB 0.014 68.604 68.868 -0.463 0.000 0.947 64 T HN 0.312 nan 8.240 nan 0.000 0.544 65 L N 4.041 125.195 121.223 -0.115 0.000 2.265 65 L HA 0.420 4.760 4.340 0.001 0.000 0.289 65 L C -0.072 176.722 176.870 -0.127 0.000 1.033 65 L CA -0.851 53.953 54.840 -0.059 0.000 0.814 65 L CB 1.255 43.304 42.059 -0.016 0.000 1.203 65 L HN 0.737 nan 8.230 nan 0.000 0.423 66 D N 3.640 123.991 120.400 -0.081 0.000 2.441 66 D HA 0.353 4.993 4.640 0.001 0.000 0.231 66 D C -0.969 175.272 176.300 -0.099 0.000 1.073 66 D CA -0.286 53.658 54.000 -0.094 0.000 0.850 66 D CB 1.516 42.369 40.800 0.088 0.000 1.062 66 D HN 0.077 nan 8.370 nan 0.000 0.524 67 V N 5.289 125.122 119.914 -0.135 0.000 2.334 67 V HA 0.228 4.349 4.120 0.001 0.000 0.281 67 V C -0.051 175.943 176.094 -0.167 0.000 1.016 67 V CA -0.864 61.312 62.300 -0.206 0.000 0.832 67 V CB 1.157 32.842 31.823 -0.230 0.000 0.999 67 V HN 0.620 nan 8.190 nan 0.000 0.439 68 H N 6.315 125.202 119.070 -0.304 0.000 2.640 68 H HA 0.461 5.017 4.556 0.001 0.000 0.297 68 H C -0.855 174.354 175.328 -0.198 0.000 1.073 68 H CA -0.987 54.958 56.048 -0.173 0.000 1.305 68 H CB 0.962 30.682 29.762 -0.070 0.000 1.404 68 H HN 0.553 nan 8.280 nan 0.000 0.459 69 L N 7.263 128.392 121.223 -0.157 0.000 2.302 69 L HA 0.185 4.525 4.340 0.001 0.000 0.285 69 L C 0.526 177.242 176.870 -0.258 0.000 1.090 69 L CA -0.107 54.562 54.840 -0.285 0.000 0.866 69 L CB 0.583 42.510 42.059 -0.219 0.000 1.244 69 L HN 0.653 nan 8.230 nan 0.000 0.435 70 M N 6.602 125.941 119.600 -0.435 0.000 3.654 70 M HA 0.375 4.855 4.480 0.001 0.000 0.212 70 M C -0.509 175.633 176.300 -0.263 0.000 1.354 70 M CA -0.096 54.975 55.300 -0.382 0.000 1.564 70 M CB -0.189 32.210 32.600 -0.336 0.000 1.056 70 M HN 0.531 nan 8.290 nan 0.000 0.608 71 I N -0.779 119.564 120.570 -0.379 0.000 2.894 71 I HA 0.659 4.830 4.170 0.001 0.000 0.302 71 I C -0.440 175.544 176.117 -0.222 0.000 1.188 71 I CA -1.323 59.873 61.300 -0.174 0.000 1.014 71 I CB 1.691 39.649 38.000 -0.070 0.000 1.242 71 I HN 0.060 nan 8.210 nan 0.000 0.430 72 V N 0.700 120.608 119.914 -0.009 0.000 3.003 72 V HA 0.349 4.469 4.120 0.001 0.000 0.305 72 V C 0.726 176.846 176.094 0.042 0.000 1.078 72 V CA -0.019 62.300 62.300 0.031 0.000 1.083 72 V CB 0.922 32.814 31.823 0.114 0.000 1.039 72 V HN 1.128 nan 8.190 nan 0.000 0.481 73 E N 2.109 122.327 120.200 0.030 0.000 2.228 73 E HA -0.162 4.188 4.350 0.001 0.000 0.213 73 E C -1.428 175.210 176.600 0.065 0.000 1.282 73 E CA 0.511 56.935 56.400 0.041 0.000 0.707 73 E CB -0.327 29.404 29.700 0.052 0.000 1.150 73 E HN 0.886 nan 8.360 nan 0.000 0.362 74 P HA -0.236 nan 4.420 nan 0.000 0.220 74 P C 1.205 178.563 177.300 0.097 0.000 1.148 74 P CA 1.511 64.663 63.100 0.087 0.000 0.803 74 P CB -0.060 31.649 31.700 0.016 0.000 0.782 75 E N 1.007 121.244 120.200 0.062 0.000 2.267 75 E HA -0.212 4.138 4.350 0.001 0.000 0.197 75 E C 1.911 178.497 176.600 -0.025 0.000 0.998 75 E CA 1.884 58.313 56.400 0.048 0.000 0.830 75 E CB -1.276 28.478 29.700 0.089 0.000 0.751 75 E HN 0.212 nan 8.360 nan 0.000 0.491 76 K N 1.065 121.400 120.400 -0.109 0.000 2.209 76 K HA -0.113 4.208 4.320 0.001 0.000 0.204 76 K C 1.503 177.751 176.600 -0.587 0.000 1.048 76 K CA 1.536 57.596 56.287 -0.379 0.000 0.940 76 K CB -0.886 31.286 32.500 -0.546 0.000 0.729 76 K HN 0.466 nan 8.250 nan 0.000 0.451 77 Y N -1.582 118.773 120.300 0.092 0.000 2.500 77 Y HA 0.174 4.724 4.550 0.001 0.000 0.246 77 Y C 2.014 178.049 175.900 0.224 0.000 1.146 77 Y CA -0.471 57.716 58.100 0.144 0.000 1.230 77 Y CB 0.705 39.312 38.460 0.244 0.000 1.214 77 Y HN -0.058 nan 8.280 nan 0.000 0.526 78 V N 0.510 120.562 119.914 0.229 0.000 2.332 78 V HA -0.318 3.802 4.120 0.001 0.000 0.248 78 V C 2.224 178.418 176.094 0.166 0.000 1.055 78 V CA 2.468 64.889 62.300 0.200 0.000 1.038 78 V CB -0.194 31.689 31.823 0.100 0.000 0.651 78 V HN 0.423 nan 8.190 nan 0.000 0.450 79 E N -0.162 120.094 120.200 0.093 0.000 2.077 79 E HA -0.245 4.105 4.350 0.001 0.000 0.193 79 E C 1.880 178.510 176.600 0.049 0.000 0.989 79 E CA 1.513 57.945 56.400 0.053 0.000 0.800 79 E CB -0.084 29.625 29.700 0.014 0.000 0.746 79 E HN 0.597 nan 8.360 nan 0.000 0.452 80 D N -0.327 120.099 120.400 0.044 0.000 2.123 80 D HA -0.171 4.470 4.640 0.001 0.000 0.196 80 D C 1.615 177.840 176.300 -0.125 0.000 0.992 80 D CA 0.987 54.955 54.000 -0.053 0.000 0.833 80 D CB -0.274 40.479 40.800 -0.079 0.000 0.954 80 D HN 0.241 nan 8.370 nan 0.000 0.455 81 F N 1.188 121.169 119.950 0.052 0.000 2.206 81 F HA 0.030 4.558 4.527 0.001 0.000 0.298 81 F C 2.449 178.252 175.800 0.006 0.000 1.090 81 F CA 0.684 58.697 58.000 0.022 0.000 1.323 81 F CB -0.512 38.499 39.000 0.018 0.000 1.028 81 F HN -0.102 nan 8.300 nan 0.000 0.492 82 A N 0.603 123.521 122.820 0.164 0.000 1.883 82 A HA -0.225 4.096 4.320 0.001 0.000 0.217 82 A C 2.363 179.974 177.584 0.045 0.000 1.186 82 A CA 2.662 54.749 52.037 0.083 0.000 0.624 82 A CB -1.277 17.758 19.000 0.059 0.000 0.822 82 A HN 0.300 nan 8.150 nan 0.000 0.444 83 K N -0.608 119.807 120.400 0.024 0.000 2.097 83 K HA 0.221 4.541 4.320 0.001 0.000 0.206 83 K C 2.257 178.853 176.600 -0.006 0.000 1.049 83 K CA 1.837 58.124 56.287 0.001 0.000 0.933 83 K CB -1.348 31.143 32.500 -0.015 0.000 0.717 83 K HN 0.994 nan 8.250 nan 0.000 0.442 84 A N -0.786 122.025 122.820 -0.016 0.000 2.172 84 A HA 0.395 4.716 4.320 0.001 0.000 0.216 84 A C 2.005 179.602 177.584 0.020 0.000 1.154 84 A CA 1.477 53.505 52.037 -0.016 0.000 0.701 84 A CB -0.465 18.501 19.000 -0.057 0.000 0.789 84 A HN 1.647 nan 8.150 nan 0.000 0.465 85 G N -2.604 106.217 108.800 0.034 0.000 2.148 85 G HA2 0.218 4.178 3.960 0.001 0.000 0.157 85 G HA3 0.218 4.178 3.960 0.001 0.000 0.157 85 G C 0.293 175.212 174.900 0.032 0.000 1.012 85 G CA 0.038 45.155 45.100 0.029 0.000 0.677 85 G HN 1.477 nan 8.290 nan 0.000 0.506 86 A N 0.145 123.002 122.820 0.062 0.000 2.540 86 A HA 0.511 4.831 4.320 0.001 0.000 0.239 86 A C 1.141 178.714 177.584 -0.019 0.000 1.061 86 A CA 1.071 53.128 52.037 0.033 0.000 0.758 86 A CB 0.311 19.358 19.000 0.077 0.000 0.991 86 A HN 0.231 nan 8.150 nan 0.000 0.502 87 D N 1.104 121.458 120.400 -0.077 0.000 2.323 87 D HA 0.160 4.801 4.640 0.001 0.000 0.218 87 D C 0.229 176.436 176.300 -0.154 0.000 0.973 87 D CA 1.040 54.969 54.000 -0.118 0.000 0.890 87 D CB 0.248 40.943 40.800 -0.174 0.000 1.011 87 D HN 0.569 nan 8.370 nan 0.000 0.499 88 I N 1.359 121.810 120.570 -0.198 0.000 2.474 88 I HA 0.349 4.519 4.170 0.001 0.000 0.294 88 I C -0.551 175.496 176.117 -0.115 0.000 1.005 88 I CA -0.634 60.555 61.300 -0.185 0.000 1.113 88 I CB 2.631 40.442 38.000 -0.316 0.000 1.289 88 I HN -0.325 nan 8.210 nan 0.000 0.436 89 I N 4.954 125.480 120.570 -0.073 0.000 2.447 89 I HA 0.293 4.463 4.170 0.001 0.000 0.287 89 I C -0.302 175.790 176.117 -0.041 0.000 1.023 89 I CA -0.275 60.986 61.300 -0.064 0.000 1.083 89 I CB 1.996 39.977 38.000 -0.032 0.000 1.245 89 I HN 0.584 nan 8.210 nan 0.000 0.434 90 S N 6.242 121.923 115.700 -0.031 0.000 2.503 90 S HA 0.876 5.346 4.470 0.001 0.000 0.301 90 S C -0.534 174.081 174.600 0.025 0.000 1.087 90 S CA -0.647 57.551 58.200 -0.004 0.000 1.042 90 S CB 2.068 65.264 63.200 -0.006 0.000 1.043 90 S HN 0.498 nan 8.310 nan 0.000 0.489 91 V N -0.307 119.607 119.914 0.000 0.000 2.962 91 V HA 0.615 4.736 4.120 0.001 0.000 0.313 91 V C -0.541 175.537 176.094 -0.026 0.000 1.099 91 V CA -0.947 61.361 62.300 0.014 0.000 0.971 91 V CB 1.411 33.240 31.823 0.012 0.000 1.028 91 V HN 1.030 nan 8.190 nan 0.000 0.430 92 H N 1.374 120.387 119.070 -0.095 0.000 2.629 92 H HA 0.337 4.894 4.556 0.001 0.000 0.357 92 H C 1.016 176.335 175.328 -0.015 0.000 1.121 92 H CA 0.671 56.676 56.048 -0.071 0.000 1.406 92 H CB 2.426 32.071 29.762 -0.195 0.000 1.456 92 H HN 0.819 nan 8.280 nan 0.000 0.579 93 V N 0.408 120.370 119.914 0.081 0.000 3.235 93 V HA 0.045 4.166 4.120 0.001 0.000 0.259 93 V C 0.418 176.548 176.094 0.061 0.000 1.133 93 V CA 0.330 62.688 62.300 0.098 0.000 1.128 93 V CB -0.213 31.659 31.823 0.082 0.000 0.757 93 V HN 0.486 nan 8.190 nan 0.000 0.469 94 E N 0.800 121.013 120.200 0.022 0.000 2.415 94 E HA 0.136 4.486 4.350 0.001 0.000 0.262 94 E C 0.895 177.604 176.600 0.182 0.000 1.038 94 E CA 0.161 56.533 56.400 -0.046 0.000 0.921 94 E CB 0.136 29.879 29.700 0.073 0.000 0.950 94 E HN 0.399 nan 8.360 nan 0.000 0.438 95 H N 1.482 120.634 119.070 0.137 0.000 2.547 95 H HA -0.037 4.519 4.556 0.001 0.000 0.272 95 H C 0.775 176.164 175.328 0.101 0.000 0.989 95 H CA 0.824 56.950 56.048 0.130 0.000 1.214 95 H CB -0.121 29.728 29.762 0.145 0.000 1.389 95 H HN 0.443 nan 8.280 nan 0.000 0.577 96 N N 0.043 118.893 118.700 0.251 0.000 2.515 96 N HA 0.037 4.777 4.740 0.001 0.000 0.185 96 N C 1.330 176.983 175.510 0.237 0.000 1.109 96 N CA 0.815 53.993 53.050 0.213 0.000 0.903 96 N CB 0.156 38.741 38.487 0.163 0.000 0.969 96 N HN 0.249 nan 8.380 nan 0.000 0.450 97 A N -0.231 122.716 122.820 0.211 0.000 2.042 97 A HA 0.407 4.728 4.320 0.001 0.000 0.204 97 A C 0.482 178.068 177.584 0.003 0.000 1.712 97 A CA 0.070 52.121 52.037 0.023 0.000 0.890 97 A CB 0.149 19.009 19.000 -0.232 0.000 1.176 97 A HN 0.138 nan 8.150 nan 0.000 0.573 98 S N 1.264 116.999 115.700 0.057 0.000 2.158 98 S HA 0.337 4.808 4.470 0.001 0.000 0.160 98 S C -2.251 172.407 174.600 0.097 0.000 1.693 98 S CA -0.892 57.322 58.200 0.024 0.000 1.251 98 S CB 1.374 64.614 63.200 0.067 0.000 1.153 98 S HN 0.414 nan 8.310 nan 0.000 0.439 99 P HA -0.133 nan 4.420 nan 0.000 0.220 99 P C 0.256 177.505 177.300 -0.085 0.000 1.148 99 P CA 1.075 64.088 63.100 -0.146 0.000 0.803 99 P CB -0.263 31.270 31.700 -0.279 0.000 0.782 100 H N -1.268 117.838 119.070 0.060 0.000 2.476 100 H HA 0.285 4.842 4.556 0.000 0.000 0.256 100 H C 1.362 176.756 175.328 0.109 0.000 1.321 100 H CA -0.824 55.270 56.048 0.076 0.000 1.056 100 H CB 0.070 29.862 29.762 0.051 0.000 1.643 100 H HN -0.123 nan 8.280 nan 0.000 0.541 101 L N 1.254 122.601 121.223 0.207 0.000 2.034 101 L HA -0.304 4.036 4.340 0.001 0.000 0.217 101 L C 2.604 179.589 176.870 0.192 0.000 1.077 101 L CA 2.088 57.043 54.840 0.192 0.000 0.769 101 L CB -0.980 41.204 42.059 0.208 0.000 0.890 101 L HN 0.600 nan 8.230 nan 0.000 0.435 102 H N -0.686 118.466 119.070 0.137 0.000 2.352 102 H HA -0.181 4.376 4.556 0.001 0.000 0.299 102 H C 2.343 177.723 175.328 0.085 0.000 1.097 102 H CA 1.790 57.900 56.048 0.104 0.000 1.311 102 H CB 0.069 29.887 29.762 0.092 0.000 1.377 102 H HN 0.227 nan 8.280 nan 0.000 0.504 103 R N 0.570 121.198 120.500 0.214 0.000 2.073 103 R HA -0.085 4.256 4.340 0.001 0.000 0.234 103 R C 2.231 178.561 176.300 0.050 0.000 1.134 103 R CA 1.909 58.076 56.100 0.112 0.000 0.952 103 R CB -1.038 29.292 30.300 0.050 0.000 0.850 103 R HN 0.377 nan 8.270 nan 0.000 0.433 104 T N 1.954 116.572 114.554 0.106 0.000 2.777 104 T HA -0.055 4.296 4.350 0.001 0.000 0.266 104 T C 1.983 176.695 174.700 0.019 0.000 1.040 104 T CA 1.334 63.480 62.100 0.077 0.000 1.141 104 T CB -0.139 68.794 68.868 0.110 0.000 0.868 104 T HN 0.166 nan 8.240 nan 0.000 0.444 105 L N 0.399 121.615 121.223 -0.012 0.000 2.046 105 L HA -0.116 4.225 4.340 0.001 0.000 0.208 105 L C 2.877 179.698 176.870 -0.082 0.000 1.077 105 L CA 0.938 55.748 54.840 -0.050 0.000 0.747 105 L CB -0.726 41.289 42.059 -0.072 0.000 0.896 105 L HN 0.366 nan 8.230 nan 0.000 0.432 106 C N -0.816 118.400 119.300 -0.140 0.000 2.425 106 C HA -0.184 4.277 4.460 0.001 0.000 0.277 106 C C 2.888 177.852 174.990 -0.042 0.000 1.280 106 C CA 0.803 59.754 59.018 -0.111 0.000 1.744 106 C CB -0.748 26.911 27.740 -0.135 0.000 1.989 106 C HN 0.562 nan 8.230 nan 0.000 0.491 107 Q N 0.560 120.346 119.800 -0.023 0.000 2.061 107 Q HA -0.197 4.143 4.340 0.001 0.000 0.204 107 Q C 2.060 178.060 176.000 0.000 0.000 0.984 107 Q CA 1.804 57.604 55.803 -0.004 0.000 0.846 107 Q CB -0.185 28.558 28.738 0.008 0.000 0.902 107 Q HN 0.676 nan 8.270 nan 0.000 0.421 108 I N 0.126 120.696 120.570 0.000 0.000 2.179 108 I HA -0.298 3.872 4.170 0.001 0.000 0.242 108 I C 2.499 178.614 176.117 -0.002 0.000 1.088 108 I CA 1.368 62.671 61.300 0.004 0.000 1.357 108 I CB -0.189 37.812 38.000 0.002 0.000 1.051 108 I HN 0.143 nan 8.210 nan 0.000 0.409 109 R N 0.590 121.084 120.500 -0.011 0.000 2.120 109 R HA -0.156 4.185 4.340 0.001 0.000 0.234 109 R C 2.063 178.360 176.300 -0.005 0.000 1.123 109 R CA 1.154 57.248 56.100 -0.009 0.000 0.975 109 R CB -0.234 30.057 30.300 -0.016 0.000 0.866 109 R HN 0.418 nan 8.270 nan 0.000 0.446 110 E N 0.215 120.412 120.200 -0.005 0.000 2.274 110 E HA -0.102 4.249 4.350 0.001 0.000 0.194 110 E C 1.168 177.769 176.600 0.002 0.000 0.996 110 E CA 0.622 57.021 56.400 -0.001 0.000 0.840 110 E CB 0.119 29.818 29.700 -0.002 0.000 0.772 110 E HN 0.315 nan 8.360 nan 0.000 0.491 111 L N -0.535 120.690 121.223 0.004 0.000 2.591 111 L HA 0.153 4.493 4.340 0.001 0.000 0.228 111 L C 1.278 178.151 176.870 0.005 0.000 1.133 111 L CA 0.284 55.128 54.840 0.007 0.000 0.880 111 L CB 0.179 42.246 42.059 0.014 0.000 1.033 111 L HN 0.247 nan 8.230 nan 0.000 0.450 112 G N -0.420 108.381 108.800 0.003 0.000 2.143 112 G HA2 -0.220 3.741 3.960 0.001 0.000 0.249 112 G HA3 -0.220 3.741 3.960 0.001 0.000 0.249 112 G C 0.247 175.145 174.900 -0.003 0.000 0.981 112 G CA -0.034 45.067 45.100 0.001 0.000 0.665 112 G HN 0.170 nan 8.290 nan 0.000 0.528 113 K N -0.161 120.237 120.400 -0.004 0.000 2.210 113 K HA 0.648 4.969 4.320 0.001 0.000 0.236 113 K C 0.322 176.912 176.600 -0.016 0.000 1.016 113 K CA -0.821 55.458 56.287 -0.015 0.000 0.913 113 K CB 0.743 33.236 32.500 -0.011 0.000 1.141 113 K HN 0.027 nan 8.250 nan 0.000 0.462 114 K N 0.782 121.162 120.400 -0.033 0.000 2.172 114 K HA 0.438 4.758 4.320 0.001 0.000 0.276 114 K C -0.459 176.129 176.600 -0.021 0.000 1.013 114 K CA -0.510 55.765 56.287 -0.020 0.000 0.913 114 K CB 1.526 34.006 32.500 -0.033 0.000 1.055 114 K HN 0.695 nan 8.250 nan 0.000 0.461 115 A N 1.937 124.757 122.820 -0.000 0.000 2.292 115 A HA 0.677 4.997 4.320 0.001 0.000 0.319 115 A C 0.207 177.800 177.584 0.015 0.000 1.206 115 A CA -0.438 51.599 52.037 -0.000 0.000 0.835 115 A CB 0.923 19.920 19.000 -0.006 0.000 1.164 115 A HN 0.652 nan 8.150 nan 0.000 0.505 116 G N 0.292 109.095 108.800 0.006 0.000 2.448 116 G HA2 0.691 4.652 3.960 0.001 0.000 0.324 116 G HA3 0.691 4.652 3.960 0.001 0.000 0.324 116 G C -0.488 174.408 174.900 -0.006 0.000 1.203 116 G CA 0.040 45.147 45.100 0.012 0.000 0.954 116 G HN 1.390 nan 8.290 nan 0.000 0.480 117 A N 0.760 123.574 122.820 -0.011 0.000 2.342 117 A HA 0.780 5.100 4.320 0.001 0.000 0.323 117 A C -0.707 176.816 177.584 -0.101 0.000 1.125 117 A CA -0.548 51.469 52.037 -0.033 0.000 0.785 117 A CB 1.770 20.778 19.000 0.013 0.000 1.221 117 A HN 0.993 nan 8.150 nan 0.000 0.463 118 V N 2.760 122.548 119.914 -0.211 0.000 2.540 118 V HA 0.479 4.599 4.120 0.001 0.000 0.302 118 V C -0.956 174.938 176.094 -0.334 0.000 1.035 118 V CA -0.476 61.591 62.300 -0.388 0.000 0.873 118 V CB 1.373 32.717 31.823 -0.798 0.000 0.992 118 V HN 0.721 nan 8.190 nan 0.000 0.428 119 L N 4.512 125.619 121.223 -0.194 0.000 2.305 119 L HA 0.519 4.860 4.340 0.001 0.000 0.284 119 L C 0.347 177.206 176.870 -0.019 0.000 1.013 119 L CA -0.207 54.578 54.840 -0.092 0.000 0.819 119 L CB 1.329 43.347 42.059 -0.069 0.000 1.227 119 L HN 0.532 nan 8.230 nan 0.000 0.417 120 N N 4.216 122.964 118.700 0.079 0.000 2.340 120 N HA 0.068 4.808 4.740 0.001 0.000 0.236 120 N C -1.633 173.869 175.510 -0.014 0.000 1.296 120 N CA -1.211 51.888 53.050 0.081 0.000 0.896 120 N CB 0.407 38.938 38.487 0.073 0.000 1.127 120 N HN 0.305 nan 8.380 nan 0.000 0.442 121 P HA -0.159 nan 4.420 nan 0.000 0.216 121 P C 1.144 178.405 177.300 -0.066 0.000 1.153 121 P CA 1.773 64.832 63.100 -0.069 0.000 0.858 121 P CB 0.104 31.753 31.700 -0.085 0.000 0.789 122 S N -2.947 112.716 115.700 -0.061 0.000 2.489 122 S HA -0.001 4.469 4.470 0.001 0.000 0.228 122 S C 0.928 175.495 174.600 -0.055 0.000 0.995 122 S CA 0.504 58.671 58.200 -0.056 0.000 0.934 122 S CB -1.417 61.749 63.200 -0.056 0.000 0.771 122 S HN 0.025 nan 8.310 nan 0.000 0.522 123 T N 5.601 120.106 114.554 -0.081 0.000 2.814 123 T HA 0.385 4.736 4.350 0.001 0.000 0.297 123 T C -2.379 172.301 174.700 -0.033 0.000 0.956 123 T CA -1.045 60.978 62.100 -0.128 0.000 1.123 123 T CB 1.143 69.865 68.868 -0.243 0.000 0.902 123 T HN 0.331 nan 8.240 nan 0.000 0.528 124 P HA 0.289 nan 4.420 nan 0.000 0.278 124 P C 0.569 177.986 177.300 0.195 0.000 1.258 124 P CA -0.607 62.572 63.100 0.132 0.000 0.811 124 P CB 1.056 32.855 31.700 0.165 0.000 1.063 125 L N 0.463 121.758 121.223 0.120 0.000 2.376 125 L HA -0.111 4.230 4.340 0.001 0.000 0.219 125 L C 1.401 178.335 176.870 0.106 0.000 1.133 125 L CA 1.194 56.093 54.840 0.099 0.000 0.816 125 L CB -0.849 41.236 42.059 0.044 0.000 0.933 125 L HN 0.304 nan 8.230 nan 0.000 0.449 126 D N 0.102 120.565 120.400 0.105 0.000 2.221 126 D HA -0.214 4.426 4.640 0.001 0.000 0.204 126 D C 1.744 178.044 176.300 -0.001 0.000 0.982 126 D CA 1.246 55.257 54.000 0.017 0.000 0.857 126 D CB -0.151 40.633 40.800 -0.028 0.000 0.934 126 D HN 0.218 nan 8.370 nan 0.000 0.475 127 F N 0.045 120.013 119.950 0.030 0.000 2.451 127 F HA 0.046 4.573 4.527 0.000 0.000 0.299 127 F C 1.677 177.516 175.800 0.064 0.000 1.101 127 F CA 0.639 58.672 58.000 0.056 0.000 1.436 127 F CB -0.020 38.997 39.000 0.028 0.000 1.074 127 F HN 0.006 nan 8.300 nan 0.000 0.553 128 L N -0.972 120.352 121.223 0.169 0.000 2.640 128 L HA 0.076 4.416 4.340 0.001 0.000 0.230 128 L C 2.026 178.894 176.870 -0.003 0.000 1.123 128 L CA 0.069 54.965 54.840 0.094 0.000 0.900 128 L CB -0.180 41.918 42.059 0.066 0.000 1.146 128 L HN -0.056 nan 8.230 nan 0.000 0.484 129 E N 0.965 121.106 120.200 -0.098 0.000 2.118 129 E HA -0.233 4.118 4.350 0.001 0.000 0.195 129 E C 1.273 177.525 176.600 -0.579 0.000 0.992 129 E CA 2.024 58.194 56.400 -0.383 0.000 0.804 129 E CB -0.070 29.289 29.700 -0.569 0.000 0.741 129 E HN 0.548 nan 8.360 nan 0.000 0.458 130 Y N -1.528 118.801 120.300 0.048 0.000 2.467 130 Y HA 0.163 4.713 4.550 0.001 0.000 0.250 130 Y C 1.505 177.468 175.900 0.105 0.000 1.155 130 Y CA 0.263 58.396 58.100 0.055 0.000 1.249 130 Y CB 1.054 39.532 38.460 0.029 0.000 1.146 130 Y HN 0.085 nan 8.280 nan 0.000 0.524 131 V N -3.908 116.118 119.914 0.186 0.000 3.578 131 V HA 0.075 4.195 4.120 0.001 0.000 0.290 131 V C 1.621 177.777 176.094 0.103 0.000 1.376 131 V CA 0.066 62.478 62.300 0.188 0.000 1.083 131 V CB -0.063 31.870 31.823 0.183 0.000 0.911 131 V HN 0.187 nan 8.190 nan 0.000 0.433 132 L N 1.634 122.892 121.223 0.059 0.000 2.081 132 L HA 0.034 4.374 4.340 0.001 0.000 0.212 132 L C -0.098 176.793 176.870 0.035 0.000 1.080 132 L CA 2.396 57.255 54.840 0.033 0.000 0.754 132 L CB -1.557 40.504 42.059 0.003 0.000 0.893 132 L HN 0.322 nan 8.230 nan 0.000 0.433 133 P HA -0.082 nan 4.420 nan 0.000 0.222 133 P C 1.238 178.561 177.300 0.038 0.000 1.147 133 P CA 1.192 64.317 63.100 0.042 0.000 0.790 133 P CB -0.033 31.702 31.700 0.058 0.000 0.780 134 V N -5.597 114.341 119.914 0.040 0.000 3.444 134 V HA 0.235 4.355 4.120 0.001 0.000 0.308 134 V C 0.263 176.359 176.094 0.002 0.000 1.371 134 V CA -0.466 61.836 62.300 0.004 0.000 1.141 134 V CB -1.393 30.392 31.823 -0.063 0.000 1.037 134 V HN -0.082 nan 8.190 nan 0.000 0.433 135 C N 2.167 121.482 119.300 0.023 0.000 2.285 135 C HA 0.444 4.904 4.460 0.001 0.000 0.335 135 C C 1.433 176.451 174.990 0.048 0.000 1.267 135 C CA -0.331 58.708 59.018 0.034 0.000 1.762 135 C CB 0.282 28.048 27.740 0.042 0.000 2.365 135 C HN 0.545 nan 8.230 nan 0.000 0.527 136 D N 1.282 121.722 120.400 0.065 0.000 2.289 136 D HA 0.075 4.715 4.640 0.001 0.000 0.207 136 D C 0.189 176.617 176.300 0.213 0.000 0.966 136 D CA 0.947 55.016 54.000 0.114 0.000 0.868 136 D CB 0.522 41.391 40.800 0.115 0.000 0.943 136 D HN 0.529 nan 8.370 nan 0.000 0.514 137 L N 0.248 121.578 121.223 0.178 0.000 2.556 137 L HA 0.326 4.666 4.340 0.001 0.000 0.257 137 L C -2.056 174.891 176.870 0.128 0.000 0.955 137 L CA -0.650 54.332 54.840 0.237 0.000 0.850 137 L CB 2.518 44.723 42.059 0.244 0.000 1.398 137 L HN -0.331 nan 8.230 nan 0.000 0.412 138 I N 4.581 125.226 120.570 0.125 0.000 2.465 138 I HA 0.361 4.532 4.170 0.001 0.000 0.291 138 I C -0.993 175.147 176.117 0.037 0.000 1.014 138 I CA -0.618 60.715 61.300 0.055 0.000 1.093 138 I CB 1.829 39.856 38.000 0.044 0.000 1.267 138 I HN 0.439 nan 8.210 nan 0.000 0.431 139 L N 7.649 128.851 121.223 -0.034 0.000 2.265 139 L HA 0.494 4.835 4.340 0.001 0.000 0.289 139 L C -0.639 176.173 176.870 -0.097 0.000 1.033 139 L CA -0.159 54.633 54.840 -0.081 0.000 0.814 139 L CB 0.683 42.631 42.059 -0.186 0.000 1.203 139 L HN 0.241 nan 8.230 nan 0.000 0.423 140 I N 6.621 127.157 120.570 -0.056 0.000 2.291 140 I HA 0.222 4.392 4.170 0.001 0.000 0.290 140 I C 0.114 176.197 176.117 -0.056 0.000 1.050 140 I CA -0.419 60.850 61.300 -0.050 0.000 1.245 140 I CB 0.930 38.917 38.000 -0.021 0.000 1.405 140 I HN 0.561 nan 8.210 nan 0.000 0.478 141 M N 5.286 124.851 119.600 -0.059 0.000 2.238 141 M HA 0.056 4.536 4.480 0.001 0.000 0.350 141 M C 1.121 177.379 176.300 -0.071 0.000 1.321 141 M CA 0.326 55.605 55.300 -0.035 0.000 1.097 141 M CB 0.417 33.033 32.600 0.027 0.000 1.713 141 M HN 0.620 nan 8.290 nan 0.000 0.455 142 S N 1.549 117.199 115.700 -0.084 0.000 2.629 142 S HA 0.403 4.873 4.470 0.001 0.000 0.236 142 S C 0.216 174.697 174.600 -0.197 0.000 1.010 142 S CA -0.420 57.644 58.200 -0.228 0.000 0.981 142 S CB -0.370 62.667 63.200 -0.272 0.000 0.919 142 S HN 0.613 nan 8.310 nan 0.000 0.514 143 V N -1.931 117.938 119.914 -0.074 0.000 3.160 143 V HA 0.668 4.789 4.120 0.001 0.000 0.310 143 V C -1.150 174.938 176.094 -0.011 0.000 1.181 143 V CA -1.196 61.078 62.300 -0.043 0.000 1.047 143 V CB 1.568 33.392 31.823 0.002 0.000 1.068 143 V HN 0.158 nan 8.190 nan 0.000 0.441 152 F N 3.014 122.944 119.950 -0.032 0.000 2.579 152 F HA 0.224 4.752 4.527 0.001 0.000 0.397 152 F C 0.229 176.003 175.800 -0.043 0.000 1.027 152 F CA 0.150 58.122 58.000 -0.047 0.000 1.217 152 F CB 0.106 39.062 39.000 -0.073 0.000 0.986 152 F HN 0.569 nan 8.300 nan 0.000 0.551 153 I N 9.744 129.918 120.570 -0.660 0.000 2.291 153 I HA 0.122 4.292 4.170 0.001 0.000 0.292 153 I C -1.525 174.226 176.117 -0.610 0.000 1.064 153 I CA -1.628 59.391 61.300 -0.469 0.000 1.269 153 I CB 0.973 38.765 38.000 -0.347 0.000 1.418 153 I HN 0.539 nan 8.210 nan 0.000 0.485 154 P HA -0.157 nan 4.420 nan 0.000 0.218 154 P C 1.004 178.262 177.300 -0.070 0.000 1.148 154 P CA 1.095 64.178 63.100 -0.028 0.000 0.822 154 P CB 0.253 31.977 31.700 0.040 0.000 0.784 155 E N -0.925 119.208 120.200 -0.111 0.000 2.333 155 E HA -0.087 4.264 4.350 0.001 0.000 0.198 155 E C 1.711 178.257 176.600 -0.090 0.000 1.007 155 E CA 0.560 56.914 56.400 -0.077 0.000 0.845 155 E CB -0.964 28.692 29.700 -0.072 0.000 0.766 155 E HN 0.086 nan 8.360 nan 0.000 0.507 156 V N 0.482 120.296 119.914 -0.166 0.000 3.041 156 V HA -0.124 3.996 4.120 0.001 0.000 0.260 156 V C 1.936 178.010 176.094 -0.035 0.000 1.105 156 V CA 0.732 62.954 62.300 -0.130 0.000 1.125 156 V CB -0.373 31.316 31.823 -0.223 0.000 0.730 156 V HN 0.294 nan 8.190 nan 0.000 0.479 157 L N 0.291 121.526 121.223 0.020 0.000 2.042 157 L HA -0.153 4.188 4.340 0.001 0.000 0.210 157 L C 0.013 176.902 176.870 0.031 0.000 1.076 157 L CA 1.958 56.840 54.840 0.069 0.000 0.749 157 L CB -1.734 40.379 42.059 0.090 0.000 0.893 157 L HN 0.371 nan 8.230 nan 0.000 0.432 158 P HA -0.177 nan 4.420 nan 0.000 0.220 158 P C 1.397 178.703 177.300 0.009 0.000 1.148 158 P CA 1.243 64.350 63.100 0.012 0.000 0.803 158 P CB 0.023 31.727 31.700 0.007 0.000 0.782 159 K N -0.144 120.257 120.400 0.001 0.000 2.057 159 K HA -0.100 4.221 4.320 0.001 0.000 0.207 159 K C 1.932 178.537 176.600 0.008 0.000 1.049 159 K CA 1.242 57.529 56.287 0.000 0.000 0.931 159 K CB -0.471 32.020 32.500 -0.013 0.000 0.714 159 K HN 0.074 nan 8.250 nan 0.000 0.440 160 I N 0.621 121.199 120.570 0.014 0.000 2.252 160 I HA -0.253 3.918 4.170 0.001 0.000 0.245 160 I C 2.364 178.492 176.117 0.018 0.000 1.102 160 I CA 1.089 62.401 61.300 0.020 0.000 1.385 160 I CB -0.168 37.851 38.000 0.033 0.000 1.064 160 I HN 0.131 nan 8.210 nan 0.000 0.414 161 R N 0.936 121.447 120.500 0.019 0.000 2.073 161 R HA -0.131 4.210 4.340 0.001 0.000 0.234 161 R C 2.458 178.765 176.300 0.011 0.000 1.134 161 R CA 1.552 57.662 56.100 0.016 0.000 0.952 161 R CB -0.608 29.704 30.300 0.019 0.000 0.850 161 R HN 0.349 nan 8.270 nan 0.000 0.433 162 A N 1.391 124.217 122.820 0.010 0.000 1.933 162 A HA -0.144 4.177 4.320 0.001 0.000 0.218 162 A C 2.119 179.706 177.584 0.004 0.000 1.175 162 A CA 1.057 53.097 52.037 0.006 0.000 0.628 162 A CB -0.408 18.596 19.000 0.007 0.000 0.814 162 A HN 0.242 nan 8.150 nan 0.000 0.444 163 L N -0.323 120.904 121.223 0.007 0.000 2.056 163 L HA -0.087 4.253 4.340 0.001 0.000 0.207 163 L C 2.356 179.228 176.870 0.003 0.000 1.078 163 L CA 2.389 57.233 54.840 0.007 0.000 0.749 163 L CB -0.604 41.462 42.059 0.012 0.000 0.901 163 L HN 0.380 nan 8.230 nan 0.000 0.433 164 R N -0.100 120.403 120.500 0.005 0.000 2.073 164 R HA -0.206 4.135 4.340 0.001 0.000 0.234 164 R C 2.361 178.658 176.300 -0.004 0.000 1.134 164 R CA 2.160 58.261 56.100 0.001 0.000 0.952 164 R CB -0.956 29.347 30.300 0.005 0.000 0.850 164 R HN 0.646 nan 8.270 nan 0.000 0.433 165 Q N -0.423 119.376 119.800 -0.002 0.000 2.096 165 Q HA -0.188 4.153 4.340 0.001 0.000 0.204 165 Q C 2.052 178.046 176.000 -0.010 0.000 0.982 165 Q CA 2.155 57.955 55.803 -0.005 0.000 0.850 165 Q CB -0.076 28.661 28.738 -0.002 0.000 0.901 165 Q HN 0.443 nan 8.270 nan 0.000 0.422 166 M N -0.728 118.865 119.600 -0.011 0.000 2.080 166 M HA -0.247 4.234 4.480 0.001 0.000 0.260 166 M C 2.442 178.730 176.300 -0.020 0.000 1.068 166 M CA 1.335 56.623 55.300 -0.019 0.000 1.109 166 M CB -0.250 32.338 32.600 -0.021 0.000 1.342 166 M HN 0.396 nan 8.290 nan 0.000 0.405 167 C N 0.343 119.633 119.300 -0.016 0.000 2.446 167 C HA -0.131 4.330 4.460 0.001 0.000 0.277 167 C C 2.226 177.203 174.990 -0.021 0.000 1.275 167 C CA 0.762 59.769 59.018 -0.019 0.000 1.727 167 C CB -1.028 26.700 27.740 -0.020 0.000 2.010 167 C HN 0.537 nan 8.230 nan 0.000 0.486 168 D N 0.703 121.091 120.400 -0.019 0.000 2.117 168 D HA -0.111 4.529 4.640 0.001 0.000 0.197 168 D C 2.085 178.376 176.300 -0.016 0.000 0.987 168 D CA 1.118 55.107 54.000 -0.018 0.000 0.829 168 D CB -0.521 40.270 40.800 -0.014 0.000 0.961 168 D HN 0.589 nan 8.370 nan 0.000 0.460 169 E N 0.026 120.217 120.200 -0.015 0.000 2.204 169 E HA -0.086 4.264 4.350 0.001 0.000 0.195 169 E C 1.694 178.285 176.600 -0.014 0.000 0.990 169 E CA 0.624 57.016 56.400 -0.014 0.000 0.821 169 E CB 0.174 29.865 29.700 -0.015 0.000 0.750 169 E HN 0.171 nan 8.360 nan 0.000 0.477 170 R N -0.667 119.823 120.500 -0.017 0.000 2.362 170 R HA 0.100 4.440 4.340 0.001 0.000 0.227 170 R C 0.883 177.176 176.300 -0.013 0.000 0.905 170 R CA 0.610 56.701 56.100 -0.015 0.000 1.067 170 R CB 0.932 31.222 30.300 -0.017 0.000 1.078 170 R HN 0.200 nan 8.270 nan 0.000 0.516 171 G N 2.122 110.913 108.800 -0.016 0.000 2.221 171 G HA2 -0.265 3.695 3.960 0.001 0.000 0.265 171 G HA3 -0.265 3.695 3.960 0.001 0.000 0.265 171 G C -0.025 174.862 174.900 -0.023 0.000 1.041 171 G CA 0.225 45.314 45.100 -0.018 0.000 0.807 171 G HN 0.172 nan 8.290 nan 0.000 0.502 172 L N -0.780 120.427 121.223 -0.026 0.000 2.334 172 L HA 0.724 5.064 4.340 0.001 0.000 0.272 172 L C 0.068 176.908 176.870 -0.050 0.000 1.020 172 L CA -0.845 53.976 54.840 -0.032 0.000 0.812 172 L CB 1.893 43.940 42.059 -0.021 0.000 1.264 172 L HN 0.092 nan 8.230 nan 0.000 0.439 173 D N 1.612 121.968 120.400 -0.073 0.000 2.849 173 D HA 0.252 4.893 4.640 0.001 0.000 0.314 173 D C -2.497 173.699 176.300 -0.172 0.000 1.210 173 D CA -1.228 52.700 54.000 -0.120 0.000 0.756 173 D CB 0.800 41.517 40.800 -0.139 0.000 1.222 173 D HN 0.106 nan 8.370 nan 0.000 0.521 174 P HA 0.172 nan 4.420 nan 0.000 0.274 174 P C -0.035 177.205 177.300 -0.100 0.000 1.246 174 P CA -0.419 62.633 63.100 -0.080 0.000 0.795 174 P CB 0.612 32.324 31.700 0.020 0.000 1.006 175 W N 0.931 122.283 121.300 0.087 0.000 2.295 175 W HA 0.152 4.813 4.660 0.001 0.000 0.335 175 W C 0.547 177.109 176.519 0.071 0.000 1.351 175 W CA 0.007 57.421 57.345 0.116 0.000 1.273 175 W CB -0.214 29.394 29.460 0.248 0.000 1.214 175 W HN 0.124 nan 8.180 nan 0.000 0.563 176 I N 3.579 124.322 120.570 0.288 0.000 2.388 176 I HA 0.117 4.288 4.170 0.001 0.000 0.281 176 I C 0.083 176.291 176.117 0.152 0.000 1.046 176 I CA -0.554 60.843 61.300 0.161 0.000 1.187 176 I CB 0.560 38.611 38.000 0.084 0.000 1.351 176 I HN 0.419 nan 8.210 nan 0.000 0.472 177 E N 5.494 125.772 120.200 0.129 0.000 2.231 177 E HA 0.594 4.945 4.350 0.001 0.000 0.277 177 E C -1.358 175.241 176.600 -0.002 0.000 0.999 177 E CA -0.594 55.838 56.400 0.053 0.000 0.827 177 E CB 1.889 31.630 29.700 0.069 0.000 1.101 177 E HN 0.281 nan 8.360 nan 0.000 0.393 178 V N 3.294 123.187 119.914 -0.034 0.000 2.735 178 V HA 0.353 4.474 4.120 0.001 0.000 0.310 178 V C -0.888 175.171 176.094 -0.059 0.000 1.061 178 V CA -0.826 61.460 62.300 -0.022 0.000 0.913 178 V CB 2.001 33.843 31.823 0.033 0.000 1.005 178 V HN 0.706 nan 8.190 nan 0.000 0.428 179 D N 2.294 122.668 120.400 -0.044 0.000 2.736 179 D HA 0.662 5.303 4.640 0.001 0.000 0.243 179 D C -0.329 175.983 176.300 0.020 0.000 1.304 179 D CA 0.322 54.293 54.000 -0.049 0.000 0.934 179 D CB 1.696 42.437 40.800 -0.098 0.000 1.382 179 D HN 1.045 nan 8.370 nan 0.000 0.571 180 G N 1.673 110.507 108.800 0.058 0.000 2.400 180 G HA2 0.504 4.464 3.960 0.001 0.000 0.199 180 G HA3 0.504 4.464 3.960 0.001 0.000 0.199 180 G C 0.579 175.573 174.900 0.158 0.000 1.383 180 G CA 0.052 45.201 45.100 0.083 0.000 1.117 180 G HN 1.218 nan 8.290 nan 0.000 0.621 181 G N -0.033 108.835 108.800 0.112 0.000 2.179 181 G HA2 -0.174 3.787 3.960 0.001 0.000 0.257 181 G HA3 -0.174 3.787 3.960 0.001 0.000 0.257 181 G C 0.483 175.421 174.900 0.064 0.000 1.010 181 G CA 0.701 45.870 45.100 0.114 0.000 0.736 181 G HN 1.334 nan 8.290 nan 0.000 0.513 182 L N 0.124 121.361 121.223 0.022 0.000 2.292 182 L HA 0.662 5.003 4.340 0.001 0.000 0.284 182 L C 0.737 177.568 176.870 -0.065 0.000 1.065 182 L CA -0.488 54.310 54.840 -0.069 0.000 0.806 182 L CB 1.277 43.293 42.059 -0.073 0.000 1.175 182 L HN 0.442 nan 8.230 nan 0.000 0.431 183 K N 1.817 122.164 120.400 -0.088 0.000 2.522 183 K HA 0.516 4.836 4.320 0.001 0.000 0.275 183 K C -2.696 173.873 176.600 -0.051 0.000 1.006 183 K CA -1.757 54.496 56.287 -0.057 0.000 0.890 183 K CB 1.389 33.869 32.500 -0.034 0.000 1.475 183 K HN -0.064 nan 8.250 nan 0.000 0.441 184 P HA -0.261 nan 4.420 nan 0.000 0.217 184 P C 0.639 177.965 177.300 0.042 0.000 1.151 184 P CA 1.690 64.789 63.100 -0.001 0.000 0.849 184 P CB -0.112 31.588 31.700 0.000 0.000 0.787 185 N N -0.802 117.923 118.700 0.042 0.000 2.457 185 N HA -0.094 4.647 4.740 0.001 0.000 0.180 185 N C 0.915 176.524 175.510 0.165 0.000 1.050 185 N CA 1.086 54.199 53.050 0.105 0.000 0.906 185 N CB -0.561 37.968 38.487 0.070 0.000 0.968 185 N HN 0.225 nan 8.380 nan 0.000 0.445 186 N N -0.532 118.144 118.700 -0.040 0.000 2.166 186 N HA 0.041 4.781 4.740 0.001 0.000 0.213 186 N C 0.777 175.934 175.510 -0.590 0.000 1.222 186 N CA 0.031 52.870 53.050 -0.352 0.000 0.900 186 N CB -0.248 38.010 38.487 -0.383 0.000 1.055 186 N HN -0.116 nan 8.380 nan 0.000 0.515 187 T N 0.804 115.185 114.554 -0.289 0.000 2.881 187 T HA -0.070 4.280 4.350 0.001 0.000 0.270 187 T C 1.341 175.905 174.700 -0.226 0.000 1.068 187 T CA 1.323 63.268 62.100 -0.258 0.000 1.131 187 T CB -0.381 68.415 68.868 -0.121 0.000 0.871 187 T HN 0.549 nan 8.240 nan 0.000 0.479 188 W N 1.938 123.169 121.300 -0.116 0.000 2.331 188 W HA -0.203 4.458 4.660 0.001 0.000 0.291 188 W C 1.425 177.889 176.519 -0.091 0.000 1.214 188 W CA 0.739 58.031 57.345 -0.088 0.000 1.228 188 W CB -0.995 28.422 29.460 -0.071 0.000 1.135 188 W HN 0.369 nan 8.180 nan 0.000 0.537 189 Q N 1.103 120.293 119.800 -1.017 0.000 2.124 189 Q HA -0.168 4.173 4.340 0.001 0.000 0.202 189 Q C 2.615 178.405 176.000 -0.351 0.000 0.977 189 Q CA 2.686 57.940 55.803 -0.914 0.000 0.850 189 Q CB -0.463 27.584 28.738 -1.152 0.000 0.901 189 Q HN 0.416 nan 8.270 nan 0.000 0.429 190 V N -2.503 117.222 119.914 -0.314 0.000 2.878 190 V HA -0.066 4.054 4.120 0.001 0.000 0.250 190 V C 1.966 178.030 176.094 -0.051 0.000 1.075 190 V CA 0.751 62.978 62.300 -0.121 0.000 1.096 190 V CB -0.583 31.193 31.823 -0.079 0.000 0.724 190 V HN 0.210 nan 8.190 nan 0.000 0.467 191 L N 0.276 121.473 121.223 -0.043 0.000 2.017 191 L HA -0.138 4.202 4.340 0.001 0.000 0.208 191 L C 2.926 179.821 176.870 0.041 0.000 1.073 191 L CA 2.356 57.204 54.840 0.013 0.000 0.745 191 L CB -0.708 41.375 42.059 0.040 0.000 0.894 191 L HN 0.342 nan 8.230 nan 0.000 0.432 192 E N -0.021 120.225 120.200 0.076 0.000 2.153 192 E HA -0.217 4.134 4.350 0.001 0.000 0.194 192 E C 2.168 178.802 176.600 0.056 0.000 0.988 192 E CA 1.090 57.547 56.400 0.095 0.000 0.811 192 E CB -0.099 29.710 29.700 0.181 0.000 0.746 192 E HN 0.503 nan 8.360 nan 0.000 0.466 193 A N -0.133 122.706 122.820 0.032 0.000 2.067 193 A HA 0.122 4.442 4.320 0.001 0.000 0.217 193 A C 1.796 179.394 177.584 0.023 0.000 1.156 193 A CA 1.275 53.327 52.037 0.025 0.000 0.683 193 A CB 0.067 19.078 19.000 0.018 0.000 0.808 193 A HN 0.373 nan 8.150 nan 0.000 0.455 194 G N -2.835 105.977 108.800 0.021 0.000 2.234 194 G HA2 0.273 4.233 3.960 0.001 0.000 0.153 194 G HA3 0.273 4.233 3.960 0.001 0.000 0.153 194 G C 0.303 175.217 174.900 0.023 0.000 1.013 194 G CA 0.029 45.141 45.100 0.019 0.000 0.712 194 G HN 1.308 nan 8.290 nan 0.000 0.491 195 A N 0.586 123.421 122.820 0.024 0.000 2.445 195 A HA 0.583 4.903 4.320 0.001 0.000 0.242 195 A C 0.996 178.606 177.584 0.043 0.000 1.075 195 A CA 0.956 53.013 52.037 0.034 0.000 0.777 195 A CB 0.230 19.240 19.000 0.017 0.000 1.013 195 A HN 1.139 nan 8.150 nan 0.000 0.493 196 N N -0.512 118.241 118.700 0.088 0.000 2.143 196 N HA 0.391 5.132 4.740 0.001 0.000 0.229 196 N C -0.511 175.087 175.510 0.146 0.000 1.294 196 N CA 0.518 53.645 53.050 0.129 0.000 0.883 196 N CB 0.721 39.302 38.487 0.156 0.000 1.148 196 N HN 0.743 nan 8.380 nan 0.000 0.511 197 A N 0.895 123.739 122.820 0.041 0.000 2.385 197 A HA 0.655 4.976 4.320 0.001 0.000 0.290 197 A C -1.407 176.064 177.584 -0.189 0.000 1.094 197 A CA -0.609 51.306 52.037 -0.205 0.000 0.729 197 A CB 0.911 19.739 19.000 -0.286 0.000 1.194 197 A HN 0.135 nan 8.150 nan 0.000 0.442 198 I N 3.481 123.904 120.570 -0.244 0.000 2.362 198 I HA 0.331 4.501 4.170 0.001 0.000 0.289 198 I C -0.201 175.792 176.117 -0.208 0.000 0.994 198 I CA -0.732 60.459 61.300 -0.181 0.000 1.158 198 I CB 1.202 39.114 38.000 -0.146 0.000 1.315 198 I HN 0.286 nan 8.210 nan 0.000 0.451 199 V N 5.720 125.516 119.914 -0.197 0.000 2.432 199 V HA 0.749 4.870 4.120 0.001 0.000 0.275 199 V C 0.478 176.502 176.094 -0.117 0.000 1.043 199 V CA -0.419 61.753 62.300 -0.214 0.000 0.925 199 V CB 1.335 32.920 31.823 -0.398 0.000 0.985 199 V HN 0.899 nan 8.190 nan 0.000 0.466 200 A N 3.444 126.216 122.820 -0.080 0.000 2.414 200 A HA 0.895 5.216 4.320 0.001 0.000 0.306 200 A C 0.449 178.042 177.584 0.015 0.000 1.054 200 A CA 0.138 52.148 52.037 -0.045 0.000 0.724 200 A CB 1.971 20.919 19.000 -0.086 0.000 1.267 200 A HN 0.870 nan 8.150 nan 0.000 0.418 201 G N 0.087 108.925 108.800 0.064 0.000 2.463 201 G HA2 0.283 4.243 3.960 0.001 0.000 0.211 201 G HA3 0.283 4.243 3.960 0.001 0.000 0.211 201 G C 1.640 176.641 174.900 0.168 0.000 1.881 201 G CA 1.126 46.329 45.100 0.171 0.000 0.722 201 G HN 1.368 nan 8.290 nan 0.000 0.709 202 S N 1.413 117.185 115.700 0.120 0.000 2.383 202 S HA -0.014 4.456 4.470 0.001 0.000 0.229 202 S C 2.548 177.181 174.600 0.055 0.000 1.030 202 S CA 1.883 60.145 58.200 0.104 0.000 1.002 202 S CB -0.662 62.585 63.200 0.077 0.000 0.829 202 S HN 0.797 nan 8.310 nan 0.000 0.467 203 A N 1.016 123.845 122.820 0.015 0.000 2.024 203 A HA 0.076 4.396 4.320 0.001 0.000 0.220 203 A C 2.331 179.874 177.584 -0.068 0.000 1.164 203 A CA 1.678 53.704 52.037 -0.018 0.000 0.643 203 A CB -0.794 18.187 19.000 -0.031 0.000 0.806 203 A HN 0.481 nan 8.150 nan 0.000 0.451 204 V N -2.204 117.615 119.914 -0.159 0.000 2.341 204 V HA -0.031 4.089 4.120 0.001 0.000 0.240 204 V C 2.008 177.821 176.094 -0.469 0.000 1.035 204 V CA 1.344 63.412 62.300 -0.386 0.000 1.033 204 V CB -0.780 30.644 31.823 -0.664 0.000 0.678 204 V HN 0.518 nan 8.190 nan 0.000 0.464 205 F N 0.894 120.706 119.950 -0.230 0.000 2.661 205 F HA 0.058 4.585 4.527 0.001 0.000 0.298 205 F C 1.905 177.743 175.800 0.064 0.000 1.137 205 F CA 0.644 58.511 58.000 -0.221 0.000 1.454 205 F CB -0.346 38.552 39.000 -0.169 0.000 1.103 205 F HN 0.218 nan 8.300 nan 0.000 0.577 206 N N -0.008 118.801 118.700 0.182 0.000 2.299 206 N HA 0.171 4.911 4.740 0.001 0.000 0.187 206 N C 0.497 176.093 175.510 0.142 0.000 1.099 206 N CA 0.259 53.405 53.050 0.159 0.000 0.867 206 N CB 0.022 38.573 38.487 0.106 0.000 0.974 206 N HN 0.026 nan 8.380 nan 0.000 0.477 207 A N 1.625 124.535 122.820 0.151 0.000 2.388 207 A HA 0.357 4.678 4.320 0.001 0.000 0.257 207 A C -1.087 176.591 177.584 0.156 0.000 1.095 207 A CA -0.944 51.171 52.037 0.130 0.000 0.791 207 A CB 0.533 19.594 19.000 0.102 0.000 1.029 207 A HN -0.010 nan 8.150 nan 0.000 0.489 208 P HA -0.059 nan 4.420 nan 0.000 0.221 208 P C 0.091 177.358 177.300 -0.055 0.000 1.150 208 P CA 0.926 64.025 63.100 -0.001 0.000 0.800 208 P CB 0.132 31.828 31.700 -0.006 0.000 0.787 209 N N -0.379 118.323 118.700 0.003 0.000 2.621 209 N HA 0.052 4.793 4.740 0.001 0.000 0.237 209 N C 0.570 176.131 175.510 0.085 0.000 0.997 209 N CA -0.491 52.554 53.050 -0.008 0.000 0.918 209 N CB 0.364 38.848 38.487 -0.005 0.000 1.122 209 N HN -0.202 nan 8.380 nan 0.000 0.510 210 Y N 1.831 122.092 120.300 -0.065 0.000 2.181 210 Y HA -0.100 4.450 4.550 0.001 0.000 0.288 210 Y C 2.246 178.085 175.900 -0.102 0.000 1.146 210 Y CA 1.145 59.177 58.100 -0.113 0.000 1.164 210 Y CB -1.023 37.355 38.460 -0.137 0.000 0.982 210 Y HN 0.637 nan 8.280 nan 0.000 0.515 211 A N 0.100 122.971 122.820 0.084 0.000 1.883 211 A HA -0.224 4.097 4.320 0.001 0.000 0.217 211 A C 2.194 179.781 177.584 0.005 0.000 1.186 211 A CA 1.902 53.954 52.037 0.025 0.000 0.624 211 A CB -0.714 18.293 19.000 0.012 0.000 0.822 211 A HN 0.497 nan 8.150 nan 0.000 0.444 212 E N -0.573 119.633 120.200 0.009 0.000 2.150 212 E HA -0.050 4.300 4.350 0.001 0.000 0.193 212 E C 2.260 178.856 176.600 -0.008 0.000 0.985 212 E CA 0.773 57.173 56.400 -0.001 0.000 0.814 212 E CB -0.214 29.486 29.700 0.001 0.000 0.752 212 E HN 0.634 nan 8.360 nan 0.000 0.466 213 A N 0.961 123.778 122.820 -0.005 0.000 1.897 213 A HA -0.129 4.192 4.320 0.001 0.000 0.215 213 A C 2.118 179.667 177.584 -0.058 0.000 1.181 213 A CA 0.838 52.858 52.037 -0.028 0.000 0.620 213 A CB -0.438 18.541 19.000 -0.035 0.000 0.821 213 A HN 0.123 nan 8.150 nan 0.000 0.443 214 I N -0.138 120.390 120.570 -0.071 0.000 2.179 214 I HA -0.286 3.884 4.170 0.001 0.000 0.242 214 I C 2.953 179.030 176.117 -0.066 0.000 1.088 214 I CA 1.127 62.372 61.300 -0.091 0.000 1.357 214 I CB -0.297 37.644 38.000 -0.099 0.000 1.051 214 I HN 0.357 nan 8.210 nan 0.000 0.409 215 A N 0.772 123.566 122.820 -0.043 0.000 1.933 215 A HA -0.105 4.216 4.320 0.001 0.000 0.218 215 A C 2.415 179.981 177.584 -0.029 0.000 1.175 215 A CA 1.756 53.773 52.037 -0.034 0.000 0.628 215 A CB -1.333 17.654 19.000 -0.022 0.000 0.814 215 A HN 0.472 nan 8.150 nan 0.000 0.444 216 G N -0.705 108.079 108.800 -0.027 0.000 2.432 216 G HA2 -0.058 3.902 3.960 0.001 0.000 0.219 216 G HA3 -0.058 3.902 3.960 0.001 0.000 0.219 216 G C 1.451 176.340 174.900 -0.018 0.000 1.135 216 G CA 1.217 46.307 45.100 -0.017 0.000 0.767 216 G HN 0.314 nan 8.290 nan 0.000 0.550 217 V N 0.343 120.234 119.914 -0.040 0.000 2.323 217 V HA -0.064 4.057 4.120 0.001 0.000 0.244 217 V C 2.733 178.800 176.094 -0.045 0.000 1.041 217 V CA 1.831 64.101 62.300 -0.050 0.000 1.025 217 V CB -0.442 31.333 31.823 -0.081 0.000 0.656 217 V HN 0.349 nan 8.190 nan 0.000 0.451 218 R N 0.637 121.105 120.500 -0.053 0.000 2.091 218 R HA -0.148 4.192 4.340 0.001 0.000 0.238 218 R C 1.328 177.615 176.300 -0.022 0.000 1.136 218 R CA 1.809 57.880 56.100 -0.050 0.000 0.959 218 R CB -0.105 30.162 30.300 -0.054 0.000 0.856 218 R HN 0.509 nan 8.270 nan 0.000 0.437 219 N N 0.343 119.035 118.700 -0.013 0.000 2.251 219 N HA -0.019 4.722 4.740 0.001 0.000 0.217 219 N C -0.532 174.987 175.510 0.015 0.000 1.124 219 N CA 0.054 53.103 53.050 -0.002 0.000 0.843 219 N CB 1.015 39.497 38.487 -0.009 0.000 1.024 219 N HN 0.020 nan 8.380 nan 0.000 0.501 220 S N 1.062 116.784 115.700 0.036 0.000 2.544 220 S HA 0.116 4.586 4.470 0.001 0.000 0.290 220 S C 0.011 174.683 174.600 0.121 0.000 1.276 220 S CA 0.252 58.506 58.200 0.090 0.000 1.075 220 S CB 0.280 63.552 63.200 0.119 0.000 0.849 220 S HN 0.126 nan 8.310 nan 0.000 0.494 221 K N 2.765 123.194 120.400 0.048 0.000 2.375 221 K HA 0.361 4.681 4.320 0.001 0.000 0.249 221 K C -0.374 175.959 176.600 -0.445 0.000 0.942 221 K CA -0.909 55.328 56.287 -0.084 0.000 0.806 221 K CB 1.347 33.788 32.500 -0.099 0.000 1.227 221 K HN 0.656 nan 8.250 nan 0.000 0.430 222 R N 2.481 122.494 120.500 -0.811 0.000 2.585 222 R HA 0.060 4.400 4.340 0.001 0.000 0.275 222 R C -1.897 173.960 176.300 -0.738 0.000 1.018 222 R CA -0.755 54.441 56.100 -1.505 0.000 1.072 222 R CB -0.006 29.576 30.300 -1.195 0.000 0.953 222 R HN 0.383 nan 8.270 nan 0.000 0.419 223 P HA 0.000 nan 4.420 nan 0.000 0.216 223 P CA 0.000 62.919 63.100 -0.302 0.000 0.800 223 P CB 0.000 31.580 31.700 -0.200 0.000 0.726