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 1z4o_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFKAVLFDLD GVITDTAEYH FRAWKALAEE IGINGVDRQF NEQLKGVSRE DATA SEQUENCE DSLQKILDLA DKXXXXEEFK ELAKRKNDNY VKMIQDVSPA DVYPGILQLL DATA SEQUENCE KDLRSNKIKI ALASASKNGP FLLERMNLTG YFDAIADPAE VAASKPAPDI DATA SEQUENCE FIAAAHAVGV APSESIGLED SQAGIQAIKD SGALPIGVGR PEDLGDDIVI DATA SEQUENCE VPDTSHYTLE FLKEVWLQK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.089 176.300 -0.352 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.513 32.600 -0.145 0.000 1.302 2 F N 3.685 122.915 119.950 -1.200 0.000 2.607 2 F HA 0.364 4.892 4.527 0.001 0.000 0.374 2 F C 0.592 176.064 175.800 -0.545 0.000 1.104 2 F CA 0.115 57.367 58.000 -1.248 0.000 1.296 2 F CB 0.405 38.365 39.000 -1.732 0.000 1.085 2 F HN 0.579 nan 8.300 nan 0.000 0.584 3 K N 2.669 122.917 120.400 -0.252 0.000 2.354 3 K HA 0.444 4.764 4.320 0.001 0.000 0.194 3 K C 0.009 176.574 176.600 -0.058 0.000 1.038 3 K CA 0.513 56.698 56.287 -0.171 0.000 1.052 3 K CB 0.713 33.161 32.500 -0.087 0.000 0.861 3 K HN 0.786 nan 8.250 nan 0.000 0.535 4 A N 0.498 123.337 122.820 0.032 0.000 2.587 4 A HA 0.638 4.958 4.320 0.001 0.000 0.293 4 A C -1.282 176.354 177.584 0.088 0.000 1.087 4 A CA -0.582 51.501 52.037 0.076 0.000 0.692 4 A CB 1.862 20.900 19.000 0.063 0.000 1.291 4 A HN -0.123 nan 8.150 nan 0.000 0.407 5 V N 1.709 121.667 119.914 0.074 0.000 2.531 5 V HA 0.444 4.565 4.120 0.001 0.000 0.301 5 V C -0.782 175.316 176.094 0.006 0.000 1.034 5 V CA -0.251 61.997 62.300 -0.087 0.000 0.865 5 V CB 1.405 33.112 31.823 -0.192 0.000 0.995 5 V HN 0.699 nan 8.190 nan 0.000 0.424 6 L N 5.371 126.572 121.223 -0.037 0.000 2.276 6 L HA 0.580 4.921 4.340 0.001 0.000 0.286 6 L C -0.943 176.018 176.870 0.152 0.000 1.024 6 L CA -0.157 54.795 54.840 0.187 0.000 0.826 6 L CB 0.755 43.016 42.059 0.337 0.000 1.211 6 L HN 0.418 nan 8.230 nan 0.000 0.422 7 F N 1.032 121.104 119.950 0.203 0.000 2.404 7 F HA 0.299 4.827 4.527 0.001 0.000 0.339 7 F C 0.703 176.601 175.800 0.163 0.000 1.105 7 F CA -0.469 57.648 58.000 0.195 0.000 1.087 7 F CB 1.095 40.247 39.000 0.254 0.000 1.143 7 F HN 0.423 nan 8.300 nan 0.000 0.491 8 D N 1.773 122.374 120.400 0.335 0.000 2.383 8 D HA 0.185 4.825 4.640 0.001 0.000 0.248 8 D C 0.585 177.011 176.300 0.210 0.000 1.170 8 D CA -0.167 53.959 54.000 0.210 0.000 0.977 8 D CB 1.145 42.070 40.800 0.209 0.000 1.120 8 D HN 0.533 nan 8.370 nan 0.000 0.481 9 L N 0.540 121.830 121.223 0.111 0.000 2.194 9 L HA 0.161 4.502 4.340 0.001 0.000 0.197 9 L C 0.038 176.940 176.870 0.055 0.000 1.106 9 L CA 0.237 55.118 54.840 0.068 0.000 0.785 9 L CB -0.046 42.025 42.059 0.019 0.000 0.960 9 L HN 0.330 nan 8.230 nan 0.000 0.465 10 D N 0.594 121.033 120.400 0.066 0.000 2.450 10 D HA 0.260 4.901 4.640 0.001 0.000 0.247 10 D C 0.956 177.292 176.300 0.060 0.000 1.162 10 D CA 1.302 55.336 54.000 0.056 0.000 0.879 10 D CB 0.925 41.790 40.800 0.108 0.000 1.163 10 D HN 0.601 nan 8.370 nan 0.000 0.472 11 G N 1.077 109.881 108.800 0.007 0.000 2.205 11 G HA2 -0.303 3.658 3.960 0.001 0.000 0.261 11 G HA3 -0.303 3.658 3.960 0.001 0.000 0.261 11 G C 0.889 175.901 174.900 0.187 0.000 0.980 11 G CA 0.436 45.606 45.100 0.117 0.000 0.632 11 G HN 0.462 nan 8.290 nan 0.000 0.533 12 V N -0.004 119.979 119.914 0.116 0.000 3.001 12 V HA 0.340 4.460 4.120 0.001 0.000 0.228 12 V C 2.409 178.624 176.094 0.202 0.000 1.204 12 V CA 1.219 63.687 62.300 0.280 0.000 1.247 12 V CB -0.277 31.750 31.823 0.340 0.000 1.093 12 V HN 0.260 nan 8.190 nan 0.000 0.504 13 I N -0.274 120.341 120.570 0.075 0.000 2.400 13 I HA 0.042 4.213 4.170 0.001 0.000 0.248 13 I C 1.199 177.182 176.117 -0.223 0.000 1.109 13 I CA 1.611 62.924 61.300 0.022 0.000 1.425 13 I CB 0.336 38.355 38.000 0.032 0.000 1.094 13 I HN 0.431 nan 8.210 nan 0.000 0.425 14 T N -1.724 112.544 114.554 -0.476 0.000 2.661 14 T HA 0.243 4.593 4.350 0.001 0.000 0.305 14 T C -2.074 172.226 174.700 -0.667 0.000 1.441 14 T CA -0.636 61.008 62.100 -0.761 0.000 0.999 14 T CB 1.721 70.449 68.868 -0.233 0.000 1.650 14 T HN -0.062 nan 8.240 nan 0.000 0.489 15 D N 0.294 120.466 120.400 -0.379 0.000 2.696 15 D HA 0.518 5.159 4.640 0.001 0.000 0.251 15 D C 0.406 176.710 176.300 0.006 0.000 1.188 15 D CA -0.127 53.809 54.000 -0.105 0.000 0.876 15 D CB 1.920 42.745 40.800 0.042 0.000 1.334 15 D HN 0.618 nan 8.370 nan 0.000 0.540 16 T N -0.056 114.557 114.554 0.100 0.000 3.111 16 T HA 0.343 4.693 4.350 0.001 0.000 0.284 16 T C 1.507 176.366 174.700 0.265 0.000 0.983 16 T CA 0.402 62.629 62.100 0.210 0.000 0.900 16 T CB 0.414 69.517 68.868 0.392 0.000 1.132 16 T HN 0.202 nan 8.240 nan 0.000 0.531 17 A N 1.702 124.655 122.820 0.223 0.000 2.024 17 A HA -0.045 4.275 4.320 0.001 0.000 0.220 17 A C 2.225 179.973 177.584 0.273 0.000 1.164 17 A CA 1.876 54.082 52.037 0.281 0.000 0.643 17 A CB -0.604 18.502 19.000 0.177 0.000 0.806 17 A HN 0.539 nan 8.150 nan 0.000 0.451 18 E N -0.635 119.644 120.200 0.133 0.000 2.072 18 E HA -0.142 4.209 4.350 0.001 0.000 0.190 18 E C 1.593 178.341 176.600 0.246 0.000 0.982 18 E CA 1.454 57.946 56.400 0.153 0.000 0.803 18 E CB -0.552 29.127 29.700 -0.036 0.000 0.755 18 E HN 0.754 nan 8.360 nan 0.000 0.453 19 Y N -0.705 119.718 120.300 0.205 0.000 2.224 19 Y HA -0.222 4.329 4.550 0.001 0.000 0.289 19 Y C 2.551 178.569 175.900 0.197 0.000 1.146 19 Y CA 1.053 59.243 58.100 0.150 0.000 1.182 19 Y CB -0.085 38.420 38.460 0.075 0.000 0.983 19 Y HN 0.245 nan 8.280 nan 0.000 0.524 20 H N -1.193 118.117 119.070 0.400 0.000 2.326 20 H HA -0.171 4.385 4.556 0.001 0.000 0.301 20 H C 2.065 177.551 175.328 0.263 0.000 1.081 20 H CA 1.627 57.766 56.048 0.152 0.000 1.334 20 H CB -0.696 29.122 29.762 0.092 0.000 1.385 20 H HN 0.368 nan 8.280 nan 0.000 0.504 21 F N 2.181 122.342 119.950 0.352 0.000 2.134 21 F HA -0.148 4.379 4.527 0.001 0.000 0.299 21 F C 2.495 178.450 175.800 0.258 0.000 1.097 21 F CA 1.246 59.433 58.000 0.312 0.000 1.264 21 F CB -0.205 38.921 39.000 0.210 0.000 1.001 21 F HN -0.110 nan 8.300 nan 0.000 0.479 22 R N 0.256 120.739 120.500 -0.029 0.000 2.081 22 R HA -0.115 4.225 4.340 0.001 0.000 0.235 22 R C 2.475 178.712 176.300 -0.104 0.000 1.131 22 R CA 1.287 57.283 56.100 -0.173 0.000 0.960 22 R CB -0.961 29.358 30.300 0.030 0.000 0.856 22 R HN 0.422 nan 8.270 nan 0.000 0.436 23 A N 0.304 123.111 122.820 -0.022 0.000 1.902 23 A HA -0.169 4.152 4.320 0.001 0.000 0.217 23 A C 1.873 179.402 177.584 -0.092 0.000 1.181 23 A CA 1.031 53.012 52.037 -0.094 0.000 0.623 23 A CB -0.874 18.040 19.000 -0.144 0.000 0.818 23 A HN 0.459 nan 8.150 nan 0.000 0.443 24 W N -0.156 121.157 121.300 0.022 0.000 2.358 24 W HA -0.102 4.559 4.660 0.001 0.000 0.303 24 W C 2.442 178.940 176.519 -0.034 0.000 1.208 24 W CA 1.379 58.734 57.345 0.016 0.000 1.274 24 W CB 0.067 29.578 29.460 0.085 0.000 1.138 24 W HN 0.286 nan 8.180 nan 0.000 0.515 25 K N 0.510 120.959 120.400 0.082 0.000 2.057 25 K HA -0.141 4.180 4.320 0.001 0.000 0.206 25 K C 2.194 178.778 176.600 -0.027 0.000 1.050 25 K CA 1.511 57.766 56.287 -0.054 0.000 0.935 25 K CB -0.377 31.899 32.500 -0.375 0.000 0.715 25 K HN 0.052 nan 8.250 nan 0.000 0.439 26 A N 1.117 123.909 122.820 -0.046 0.000 1.933 26 A HA -0.149 4.172 4.320 0.001 0.000 0.218 26 A C 2.040 179.625 177.584 0.001 0.000 1.175 26 A CA 1.309 53.327 52.037 -0.032 0.000 0.628 26 A CB -0.525 18.448 19.000 -0.045 0.000 0.814 26 A HN 0.390 nan 8.150 nan 0.000 0.444 27 L N -0.537 120.706 121.223 0.033 0.000 2.044 27 L HA 0.027 4.367 4.340 0.001 0.000 0.205 27 L C 2.718 179.633 176.870 0.074 0.000 1.075 27 L CA 1.988 56.864 54.840 0.059 0.000 0.747 27 L CB -0.543 41.583 42.059 0.111 0.000 0.903 27 L HN 0.307 nan 8.230 nan 0.000 0.435 28 A N -1.028 121.854 122.820 0.103 0.000 1.972 28 A HA -0.213 4.107 4.320 0.001 0.000 0.219 28 A C 2.177 179.777 177.584 0.028 0.000 1.169 28 A CA 1.844 53.921 52.037 0.067 0.000 0.635 28 A CB -0.562 18.479 19.000 0.069 0.000 0.810 28 A HN 0.613 nan 8.150 nan 0.000 0.446 29 E N -0.405 119.807 120.200 0.020 0.000 2.112 29 E HA -0.169 4.182 4.350 0.001 0.000 0.190 29 E C 2.001 178.604 176.600 0.005 0.000 0.979 29 E CA 1.049 57.452 56.400 0.005 0.000 0.814 29 E CB -0.129 29.570 29.700 -0.003 0.000 0.762 29 E HN 0.932 nan 8.360 nan 0.000 0.460 30 E N 1.316 121.520 120.200 0.006 0.000 2.418 30 E HA -0.142 4.208 4.350 0.001 0.000 0.197 30 E C 1.732 178.336 176.600 0.007 0.000 1.026 30 E CA 0.737 57.139 56.400 0.004 0.000 0.862 30 E CB -0.318 29.381 29.700 -0.001 0.000 0.799 30 E HN 0.436 nan 8.360 nan 0.000 0.518 31 I N -3.670 116.908 120.570 0.013 0.000 3.927 31 I HA 0.539 4.710 4.170 0.001 0.000 0.332 31 I C 1.064 177.186 176.117 0.009 0.000 1.485 31 I CA 0.056 61.364 61.300 0.014 0.000 1.131 31 I CB 0.770 38.783 38.000 0.022 0.000 1.092 31 I HN 0.089 nan 8.210 nan 0.000 0.410 32 G N 2.724 111.526 108.800 0.004 0.000 2.143 32 G HA2 -0.313 3.647 3.960 0.001 0.000 0.249 32 G HA3 -0.313 3.647 3.960 0.001 0.000 0.249 32 G C 0.014 174.908 174.900 -0.009 0.000 0.981 32 G CA 0.403 45.503 45.100 -0.001 0.000 0.665 32 G HN 0.705 nan 8.290 nan 0.000 0.528 33 I N -1.226 119.337 120.570 -0.011 0.000 2.321 33 I HA 0.690 4.860 4.170 0.001 0.000 0.291 33 I C 0.385 176.482 176.117 -0.034 0.000 0.998 33 I CA -0.976 60.306 61.300 -0.031 0.000 1.227 33 I CB 1.038 39.013 38.000 -0.040 0.000 1.368 33 I HN 0.004 nan 8.210 nan 0.000 0.466 34 N N 3.717 122.391 118.700 -0.043 0.000 2.205 34 N HA 0.230 4.971 4.740 0.001 0.000 0.201 34 N C 1.355 176.840 175.510 -0.042 0.000 1.128 34 N CA 0.284 53.315 53.050 -0.031 0.000 0.867 34 N CB 0.735 39.212 38.487 -0.017 0.000 0.996 34 N HN 0.843 nan 8.380 nan 0.000 0.503 35 G N 0.152 108.891 108.800 -0.102 0.000 3.181 35 G HA2 0.068 4.028 3.960 0.001 0.000 0.219 35 G HA3 0.068 4.028 3.960 0.001 0.000 0.219 35 G C 0.062 174.865 174.900 -0.162 0.000 1.182 35 G CA -0.072 44.941 45.100 -0.145 0.000 0.791 35 G HN 0.057 nan 8.290 nan 0.000 0.537 36 V N 3.014 122.903 119.914 -0.042 0.000 2.267 36 V HA 0.208 4.329 4.120 0.001 0.000 0.254 36 V C -0.281 176.022 176.094 0.348 0.000 1.144 36 V CA -0.782 61.624 62.300 0.176 0.000 0.992 36 V CB -0.070 31.872 31.823 0.197 0.000 1.199 36 V HN 0.465 nan 8.190 nan 0.000 0.493 37 D N 3.131 123.772 120.400 0.402 0.000 2.592 37 D HA 0.255 4.896 4.640 0.001 0.000 0.259 37 D C 1.144 177.673 176.300 0.382 0.000 1.144 37 D CA -1.105 53.149 54.000 0.424 0.000 1.080 37 D CB 1.095 42.036 40.800 0.236 0.000 1.225 37 D HN 0.015 nan 8.370 nan 0.000 0.619 38 R N -1.024 119.563 120.500 0.144 0.000 2.120 38 R HA -0.139 4.202 4.340 0.001 0.000 0.234 38 R C 1.850 178.061 176.300 -0.148 0.000 1.123 38 R CA 1.472 57.402 56.100 -0.283 0.000 0.975 38 R CB 0.029 30.188 30.300 -0.235 0.000 0.866 38 R HN 0.401 nan 8.270 nan 0.000 0.446 39 Q N -0.617 119.184 119.800 0.003 0.000 2.123 39 Q HA -0.167 4.174 4.340 0.001 0.000 0.199 39 Q C 1.803 177.828 176.000 0.043 0.000 0.966 39 Q CA 1.158 56.971 55.803 0.017 0.000 0.845 39 Q CB -0.434 28.337 28.738 0.054 0.000 0.907 39 Q HN 0.354 nan 8.270 nan 0.000 0.439 40 F N 2.327 122.278 119.950 0.001 0.000 2.259 40 F HA -0.010 4.518 4.527 0.001 0.000 0.298 40 F C 1.790 177.590 175.800 -0.001 0.000 1.088 40 F CA 0.803 58.811 58.000 0.013 0.000 1.358 40 F CB -0.216 38.812 39.000 0.047 0.000 1.040 40 F HN 0.118 nan 8.300 nan 0.000 0.505 41 N N 0.482 119.112 118.700 -0.117 0.000 2.443 41 N HA -0.173 4.568 4.740 0.001 0.000 0.184 41 N C 1.340 176.697 175.510 -0.255 0.000 1.037 41 N CA 0.919 53.853 53.050 -0.192 0.000 0.896 41 N CB -0.046 38.271 38.487 -0.284 0.000 0.959 41 N HN 0.444 nan 8.380 nan 0.000 0.442 42 E N 0.440 120.494 120.200 -0.242 0.000 2.268 42 E HA -0.146 4.204 4.350 0.001 0.000 0.195 42 E C 1.257 177.724 176.600 -0.221 0.000 0.995 42 E CA 0.707 56.995 56.400 -0.187 0.000 0.836 42 E CB -0.037 29.584 29.700 -0.133 0.000 0.763 42 E HN 0.596 nan 8.360 nan 0.000 0.491 43 Q N -0.188 119.393 119.800 -0.365 0.000 2.424 43 Q HA 0.127 4.467 4.340 0.001 0.000 0.204 43 Q C 1.868 177.642 176.000 -0.376 0.000 0.933 43 Q CA 0.223 55.795 55.803 -0.385 0.000 0.929 43 Q CB 0.398 28.811 28.738 -0.541 0.000 1.037 43 Q HN 0.225 nan 8.270 nan 0.000 0.511 44 L N -0.218 120.780 121.223 -0.375 0.000 2.590 44 L HA 0.154 4.494 4.340 0.001 0.000 0.227 44 L C 0.318 177.101 176.870 -0.146 0.000 1.099 44 L CA -0.060 54.615 54.840 -0.274 0.000 0.872 44 L CB 0.287 42.190 42.059 -0.261 0.000 1.088 44 L HN -0.055 nan 8.230 nan 0.000 0.479 45 K N 1.326 121.655 120.400 -0.119 0.000 2.430 45 K HA 0.102 4.422 4.320 0.001 0.000 0.280 45 K C 1.138 177.714 176.600 -0.040 0.000 1.063 45 K CA 0.814 57.067 56.287 -0.056 0.000 1.071 45 K CB 0.210 32.679 32.500 -0.051 0.000 0.899 45 K HN 0.280 nan 8.250 nan 0.000 0.473 46 G N 1.710 110.495 108.800 -0.025 0.000 2.175 46 G HA2 -0.264 3.696 3.960 0.001 0.000 0.265 46 G HA3 -0.264 3.696 3.960 0.001 0.000 0.265 46 G C 0.246 175.122 174.900 -0.041 0.000 0.979 46 G CA 0.205 45.293 45.100 -0.020 0.000 0.663 46 G HN 0.445 nan 8.290 nan 0.000 0.533 47 V N 1.748 121.623 119.914 -0.066 0.000 2.649 47 V HA 0.538 4.658 4.120 0.001 0.000 0.292 47 V C 1.457 177.510 176.094 -0.068 0.000 1.055 47 V CA 0.026 62.283 62.300 -0.072 0.000 1.023 47 V CB 1.486 33.243 31.823 -0.110 0.000 0.992 47 V HN 0.963 nan 8.190 nan 0.000 0.480 48 S N 4.869 120.544 115.700 -0.042 0.000 2.572 48 S HA 0.065 4.535 4.470 0.001 0.000 0.267 48 S C 1.241 175.859 174.600 0.030 0.000 1.361 48 S CA 0.161 58.355 58.200 -0.012 0.000 1.009 48 S CB 0.417 63.622 63.200 0.007 0.000 0.888 48 S HN 0.727 nan 8.310 nan 0.000 0.553 49 R N 0.639 121.197 120.500 0.097 0.000 2.083 49 R HA -0.159 4.182 4.340 0.001 0.000 0.237 49 R C 1.919 178.327 176.300 0.180 0.000 1.137 49 R CA 2.130 58.381 56.100 0.252 0.000 0.951 49 R CB -0.475 29.940 30.300 0.192 0.000 0.851 49 R HN 0.826 nan 8.270 nan 0.000 0.434 50 E N 0.274 120.556 120.200 0.137 0.000 2.072 50 E HA -0.129 4.222 4.350 0.001 0.000 0.190 50 E C 1.619 178.317 176.600 0.162 0.000 0.982 50 E CA 1.370 57.895 56.400 0.208 0.000 0.803 50 E CB -0.079 29.798 29.700 0.295 0.000 0.755 50 E HN 0.344 nan 8.360 nan 0.000 0.453 51 D N -0.468 119.968 120.400 0.061 0.000 2.224 51 D HA -0.016 4.625 4.640 0.001 0.000 0.205 51 D C 1.738 177.975 176.300 -0.106 0.000 0.965 51 D CA 0.698 54.703 54.000 0.009 0.000 0.852 51 D CB -0.057 40.736 40.800 -0.011 0.000 0.947 51 D HN 0.004 nan 8.370 nan 0.000 0.494 52 S N 0.400 115.954 115.700 -0.244 0.000 2.371 52 S HA -0.007 4.463 4.470 0.001 0.000 0.224 52 S C 2.005 176.158 174.600 -0.745 0.000 1.029 52 S CA 0.126 57.987 58.200 -0.565 0.000 0.978 52 S CB -0.095 62.579 63.200 -0.877 0.000 0.833 52 S HN 0.248 nan 8.310 nan 0.000 0.466 53 L N 1.220 122.002 121.223 -0.736 0.000 2.131 53 L HA -0.165 4.175 4.340 0.001 0.000 0.210 53 L C 2.566 179.311 176.870 -0.207 0.000 1.092 53 L CA 1.398 55.909 54.840 -0.547 0.000 0.759 53 L CB -0.229 41.522 42.059 -0.514 0.000 0.903 53 L HN 0.303 nan 8.230 nan 0.000 0.435 54 Q N 0.212 120.000 119.800 -0.021 0.000 2.123 54 Q HA -0.190 4.151 4.340 0.001 0.000 0.199 54 Q C 2.071 178.105 176.000 0.056 0.000 0.966 54 Q CA 1.612 57.505 55.803 0.150 0.000 0.845 54 Q CB 0.082 28.951 28.738 0.218 0.000 0.907 54 Q HN 0.311 nan 8.270 nan 0.000 0.439 55 K N -0.409 119.992 120.400 0.003 0.000 2.148 55 K HA -0.032 4.289 4.320 0.001 0.000 0.204 55 K C 1.973 178.663 176.600 0.150 0.000 1.050 55 K CA 1.137 57.478 56.287 0.091 0.000 0.942 55 K CB -0.059 32.487 32.500 0.077 0.000 0.724 55 K HN 0.250 nan 8.250 nan 0.000 0.446 56 I N 0.631 121.227 120.570 0.044 0.000 2.202 56 I HA -0.269 3.902 4.170 0.001 0.000 0.242 56 I C 1.980 178.074 176.117 -0.040 0.000 1.091 56 I CA 0.735 62.029 61.300 -0.009 0.000 1.368 56 I CB -0.138 37.825 38.000 -0.060 0.000 1.058 56 I HN 0.079 nan 8.210 nan 0.000 0.410 57 L N 0.578 121.799 121.223 -0.004 0.000 2.079 57 L HA -0.246 4.095 4.340 0.001 0.000 0.210 57 L C 2.007 178.887 176.870 0.016 0.000 1.081 57 L CA 1.865 56.721 54.840 0.026 0.000 0.752 57 L CB -1.043 41.073 42.059 0.095 0.000 0.896 57 L HN 0.235 nan 8.230 nan 0.000 0.433 58 D N -0.443 119.969 120.400 0.021 0.000 2.144 58 D HA -0.087 4.554 4.640 0.001 0.000 0.200 58 D C 1.411 177.700 176.300 -0.018 0.000 0.978 58 D CA 0.930 54.939 54.000 0.015 0.000 0.833 58 D CB -0.130 40.694 40.800 0.040 0.000 0.961 58 D HN 0.310 nan 8.370 nan 0.000 0.470 59 L N -2.142 119.038 121.223 -0.072 0.000 2.968 59 L HA 0.647 4.988 4.340 0.001 0.000 0.235 59 L C 0.689 177.490 176.870 -0.115 0.000 1.323 59 L CA -0.546 54.225 54.840 -0.115 0.000 1.159 59 L CB -0.089 41.848 42.059 -0.202 0.000 1.523 59 L HN -0.100 nan 8.230 nan 0.000 0.468 60 A N -1.108 121.671 122.820 -0.067 0.000 2.691 60 A HA 0.187 4.507 4.320 0.001 0.000 0.185 60 A C 0.671 178.240 177.584 -0.024 0.000 1.435 60 A CA 0.321 52.328 52.037 -0.049 0.000 1.075 60 A CB -0.324 18.645 19.000 -0.051 0.000 1.297 60 A HN 0.365 nan 8.150 nan 0.000 0.502 61 D N -0.205 120.185 120.400 -0.017 0.000 2.882 61 D HA -0.198 4.443 4.640 0.001 0.000 0.229 61 D C 0.450 176.754 176.300 0.007 0.000 1.167 61 D CA 1.687 55.686 54.000 -0.002 0.000 0.759 61 D CB -0.894 39.904 40.800 -0.003 0.000 1.088 61 D HN 0.688 nan 8.370 nan 0.000 0.425 68 E N 1.542 121.832 120.200 0.149 0.000 3.682 68 E HA -0.173 4.177 4.350 0.001 0.000 0.392 68 E C 0.387 177.090 176.600 0.171 0.000 0.478 68 E CA 0.626 57.101 56.400 0.125 0.000 1.773 68 E CB -1.128 28.633 29.700 0.102 0.000 1.949 68 E HN 0.381 nan 8.360 nan 0.000 0.485 69 F N 2.740 122.711 119.950 0.034 0.000 2.063 69 F HA -0.302 4.225 4.527 0.001 0.000 0.298 69 F C 2.119 177.954 175.800 0.059 0.000 1.105 69 F CA 2.561 60.590 58.000 0.047 0.000 1.215 69 F CB 0.012 39.034 39.000 0.038 0.000 0.972 69 F HN -0.013 nan 8.300 nan 0.000 0.483 70 K N -0.040 120.514 120.400 0.256 0.000 2.097 70 K HA -0.148 4.173 4.320 0.001 0.000 0.206 70 K C 1.847 178.477 176.600 0.050 0.000 1.049 70 K CA 1.356 57.725 56.287 0.138 0.000 0.933 70 K CB -0.751 31.836 32.500 0.144 0.000 0.717 70 K HN 0.353 nan 8.250 nan 0.000 0.442 71 E N 0.960 121.189 120.200 0.049 0.000 2.208 71 E HA -0.034 4.317 4.350 0.001 0.000 0.193 71 E C 2.222 178.821 176.600 -0.001 0.000 0.988 71 E CA 0.477 56.889 56.400 0.020 0.000 0.828 71 E CB -0.147 29.568 29.700 0.026 0.000 0.763 71 E HN 0.293 nan 8.360 nan 0.000 0.478 72 L N 0.240 121.459 121.223 -0.007 0.000 2.044 72 L HA -0.064 4.276 4.340 0.001 0.000 0.205 72 L C 2.526 179.375 176.870 -0.035 0.000 1.075 72 L CA 0.985 55.814 54.840 -0.019 0.000 0.747 72 L CB -0.530 41.513 42.059 -0.028 0.000 0.903 72 L HN 0.039 nan 8.230 nan 0.000 0.435 73 A N 0.207 122.990 122.820 -0.062 0.000 1.883 73 A HA -0.288 4.032 4.320 0.001 0.000 0.217 73 A C 2.378 179.917 177.584 -0.075 0.000 1.186 73 A CA 2.168 54.178 52.037 -0.044 0.000 0.624 73 A CB -0.510 18.467 19.000 -0.038 0.000 0.822 73 A HN 0.310 nan 8.150 nan 0.000 0.444 74 K N -0.693 119.678 120.400 -0.048 0.000 2.097 74 K HA -0.172 4.149 4.320 0.001 0.000 0.206 74 K C 2.357 178.914 176.600 -0.072 0.000 1.049 74 K CA 1.505 57.761 56.287 -0.051 0.000 0.933 74 K CB -0.164 32.319 32.500 -0.028 0.000 0.717 74 K HN 0.470 nan 8.250 nan 0.000 0.442 75 R N 0.886 121.345 120.500 -0.067 0.000 2.073 75 R HA -0.137 4.204 4.340 0.001 0.000 0.234 75 R C 2.367 178.601 176.300 -0.111 0.000 1.134 75 R CA 1.563 57.620 56.100 -0.071 0.000 0.952 75 R CB -0.109 30.162 30.300 -0.048 0.000 0.850 75 R HN -0.016 nan 8.270 nan 0.000 0.433 76 K N 0.635 120.934 120.400 -0.167 0.000 2.026 76 K HA -0.208 4.112 4.320 0.001 0.000 0.208 76 K C 1.727 178.176 176.600 -0.252 0.000 1.048 76 K CA 2.075 58.181 56.287 -0.301 0.000 0.929 76 K CB -0.453 31.668 32.500 -0.631 0.000 0.713 76 K HN 0.139 nan 8.250 nan 0.000 0.439 77 N N 1.416 119.994 118.700 -0.204 0.000 2.069 77 N HA -0.159 4.581 4.740 0.001 0.000 0.191 77 N C 1.323 176.799 175.510 -0.058 0.000 1.031 77 N CA 1.962 54.960 53.050 -0.086 0.000 0.852 77 N CB -0.252 38.192 38.487 -0.073 0.000 1.018 77 N HN 0.185 nan 8.380 nan 0.000 0.423 78 D N -0.388 119.957 120.400 -0.091 0.000 2.149 78 D HA -0.167 4.474 4.640 0.001 0.000 0.198 78 D C 1.547 177.778 176.300 -0.115 0.000 0.990 78 D CA 0.741 54.681 54.000 -0.101 0.000 0.839 78 D CB -0.581 40.167 40.800 -0.087 0.000 0.948 78 D HN 0.511 nan 8.370 nan 0.000 0.460 79 N N -0.824 117.812 118.700 -0.108 0.000 2.080 79 N HA -0.213 4.528 4.740 0.001 0.000 0.189 79 N C 2.009 177.429 175.510 -0.151 0.000 1.036 79 N CA 0.530 53.509 53.050 -0.118 0.000 0.846 79 N CB -0.104 38.320 38.487 -0.105 0.000 1.015 79 N HN 0.069 nan 8.380 nan 0.000 0.423 80 Y N 1.781 121.942 120.300 -0.232 0.000 2.128 80 Y HA -0.188 4.363 4.550 0.001 0.000 0.284 80 Y C 2.114 177.867 175.900 -0.246 0.000 1.154 80 Y CA 1.318 59.259 58.100 -0.265 0.000 1.149 80 Y CB -0.561 37.722 38.460 -0.295 0.000 0.976 80 Y HN -0.095 nan 8.280 nan 0.000 0.505 81 V N 0.763 120.460 119.914 -0.362 0.000 2.490 81 V HA -0.308 3.812 4.120 0.001 0.000 0.250 81 V C 2.176 178.081 176.094 -0.314 0.000 1.061 81 V CA 2.301 64.385 62.300 -0.360 0.000 1.064 81 V CB -0.590 31.074 31.823 -0.264 0.000 0.670 81 V HN 0.369 nan 8.190 nan 0.000 0.461 82 K N -0.538 119.692 120.400 -0.284 0.000 2.228 82 K HA 0.035 4.355 4.320 0.001 0.000 0.202 82 K C 2.058 178.463 176.600 -0.324 0.000 1.051 82 K CA 1.098 57.244 56.287 -0.235 0.000 0.960 82 K CB -0.159 32.235 32.500 -0.176 0.000 0.743 82 K HN 0.415 nan 8.250 nan 0.000 0.458 83 M N 0.730 120.035 119.600 -0.491 0.000 2.394 83 M HA -0.010 4.470 4.480 0.001 0.000 0.264 83 M C 1.762 177.501 176.300 -0.935 0.000 1.073 83 M CA 1.173 56.009 55.300 -0.773 0.000 1.111 83 M CB -0.044 31.986 32.600 -0.950 0.000 1.401 83 M HN 0.169 nan 8.290 nan 0.000 0.448 84 I N -3.394 116.768 120.570 -0.679 0.000 3.914 84 I HA 0.165 4.336 4.170 0.001 0.000 0.333 84 I C 1.467 177.474 176.117 -0.184 0.000 1.449 84 I CA -0.074 60.974 61.300 -0.420 0.000 1.135 84 I CB -0.080 37.680 38.000 -0.399 0.000 1.073 84 I HN 0.009 nan 8.210 nan 0.000 0.401 85 Q N 1.539 121.233 119.800 -0.178 0.000 2.364 85 Q HA -0.083 4.257 4.340 0.001 0.000 0.207 85 Q C 1.293 177.249 176.000 -0.073 0.000 0.970 85 Q CA 1.398 57.155 55.803 -0.077 0.000 0.888 85 Q CB -0.035 28.653 28.738 -0.082 0.000 0.951 85 Q HN 0.554 nan 8.270 nan 0.000 0.469 86 D N -0.980 119.366 120.400 -0.089 0.000 2.339 86 D HA 0.021 4.662 4.640 0.001 0.000 0.217 86 D C -0.404 175.872 176.300 -0.039 0.000 1.050 86 D CA 0.054 54.023 54.000 -0.052 0.000 0.856 86 D CB 0.662 41.443 40.800 -0.032 0.000 0.922 86 D HN 0.013 nan 8.370 nan 0.000 0.518 87 V N 1.944 121.822 119.914 -0.061 0.000 2.585 87 V HA 0.053 4.173 4.120 0.001 0.000 0.296 87 V C 0.721 176.770 176.094 -0.076 0.000 1.035 87 V CA 0.344 62.611 62.300 -0.056 0.000 1.084 87 V CB 0.991 32.770 31.823 -0.074 0.000 0.953 87 V HN 0.171 nan 8.190 nan 0.000 0.483 88 S N 4.819 120.495 115.700 -0.040 0.000 2.720 88 S HA 0.570 5.040 4.470 0.001 0.000 0.287 88 S C -2.608 171.984 174.600 -0.014 0.000 1.168 88 S CA -1.445 56.733 58.200 -0.037 0.000 0.832 88 S CB 1.898 65.086 63.200 -0.019 0.000 1.166 88 S HN 0.365 nan 8.310 nan 0.000 0.493 89 P HA 0.179 nan 4.420 nan 0.000 0.236 89 P C 0.938 178.257 177.300 0.032 0.000 1.172 89 P CA 0.975 64.085 63.100 0.017 0.000 0.759 89 P CB -0.230 31.483 31.700 0.022 0.000 0.843 90 A N -0.688 122.150 122.820 0.030 0.000 2.072 90 A HA -0.079 4.241 4.320 0.001 0.000 0.216 90 A C 1.616 179.241 177.584 0.068 0.000 1.156 90 A CA 1.202 53.265 52.037 0.043 0.000 0.701 90 A CB -0.858 18.161 19.000 0.033 0.000 0.816 90 A HN 0.090 nan 8.150 nan 0.000 0.458 91 D N -0.689 119.751 120.400 0.066 0.000 2.347 91 D HA 0.094 4.734 4.640 0.001 0.000 0.215 91 D C 0.119 176.498 176.300 0.132 0.000 0.976 91 D CA 0.169 54.227 54.000 0.097 0.000 0.884 91 D CB 0.140 40.976 40.800 0.061 0.000 0.915 91 D HN 0.162 nan 8.370 nan 0.000 0.526 92 V N 1.978 121.957 119.914 0.109 0.000 2.485 92 V HA -0.087 4.034 4.120 0.001 0.000 0.287 92 V C 0.273 176.519 176.094 0.254 0.000 1.022 92 V CA -0.136 62.240 62.300 0.127 0.000 1.067 92 V CB -0.458 31.412 31.823 0.079 0.000 0.967 92 V HN 0.181 nan 8.190 nan 0.000 0.479 93 Y N 6.661 127.001 120.300 0.067 0.000 2.702 93 Y HA 0.045 4.596 4.550 0.001 0.000 0.336 93 Y C -1.216 174.724 175.900 0.067 0.000 1.235 93 Y CA -1.787 56.357 58.100 0.072 0.000 1.492 93 Y CB 0.654 39.176 38.460 0.104 0.000 1.308 93 Y HN 0.478 nan 8.280 nan 0.000 0.589 94 P HA -0.079 nan 4.420 nan 0.000 0.264 94 P C 0.670 178.029 177.300 0.098 0.000 1.183 94 P CA 1.345 64.483 63.100 0.064 0.000 0.763 94 P CB 0.786 32.478 31.700 -0.013 0.000 0.807 95 G N 3.194 112.043 108.800 0.081 0.000 2.253 95 G HA2 -0.295 3.665 3.960 0.001 0.000 0.251 95 G HA3 -0.295 3.665 3.960 0.001 0.000 0.251 95 G C 0.955 175.935 174.900 0.133 0.000 0.998 95 G CA 0.171 45.328 45.100 0.096 0.000 0.621 95 G HN 0.441 nan 8.290 nan 0.000 0.524 96 I N 0.387 121.053 120.570 0.159 0.000 2.202 96 I HA -0.025 4.145 4.170 0.001 0.000 0.242 96 I C 2.701 178.815 176.117 -0.004 0.000 1.091 96 I CA 1.742 63.133 61.300 0.151 0.000 1.368 96 I CB -1.151 36.963 38.000 0.189 0.000 1.058 96 I HN 0.329 nan 8.210 nan 0.000 0.410 97 L N 0.894 122.094 121.223 -0.038 0.000 2.046 97 L HA -0.217 4.123 4.340 0.001 0.000 0.208 97 L C 2.462 179.229 176.870 -0.173 0.000 1.077 97 L CA 1.874 56.619 54.840 -0.158 0.000 0.747 97 L CB -0.980 41.031 42.059 -0.079 0.000 0.896 97 L HN 0.187 nan 8.230 nan 0.000 0.432 98 Q N -0.981 118.785 119.800 -0.057 0.000 2.167 98 Q HA -0.152 4.188 4.340 0.001 0.000 0.202 98 Q C 2.041 178.031 176.000 -0.017 0.000 0.970 98 Q CA 1.657 57.443 55.803 -0.029 0.000 0.855 98 Q CB -0.475 28.270 28.738 0.011 0.000 0.911 98 Q HN 0.505 nan 8.270 nan 0.000 0.438 99 L N -0.521 120.713 121.223 0.018 0.000 2.027 99 L HA -0.074 4.267 4.340 0.001 0.000 0.206 99 L C 1.887 178.757 176.870 0.001 0.000 1.074 99 L CA 1.590 56.473 54.840 0.071 0.000 0.745 99 L CB -0.584 41.583 42.059 0.180 0.000 0.898 99 L HN 0.322 nan 8.230 nan 0.000 0.433 100 L N -0.588 120.539 121.223 -0.161 0.000 1.989 100 L HA -0.272 4.068 4.340 0.001 0.000 0.211 100 L C 2.633 179.359 176.870 -0.241 0.000 1.071 100 L CA 1.720 56.354 54.840 -0.344 0.000 0.749 100 L CB -0.670 40.925 42.059 -0.774 0.000 0.890 100 L HN 0.226 nan 8.230 nan 0.000 0.431 101 K N -0.232 120.002 120.400 -0.276 0.000 2.074 101 K HA -0.208 4.112 4.320 0.001 0.000 0.209 101 K C 1.764 178.380 176.600 0.027 0.000 1.048 101 K CA 1.751 58.019 56.287 -0.032 0.000 0.926 101 K CB -0.177 32.309 32.500 -0.022 0.000 0.713 101 K HN 0.297 nan 8.250 nan 0.000 0.444 102 D N 0.557 120.963 120.400 0.009 0.000 2.183 102 D HA -0.073 4.567 4.640 0.001 0.000 0.203 102 D C 1.889 178.208 176.300 0.032 0.000 0.969 102 D CA 0.809 54.827 54.000 0.030 0.000 0.842 102 D CB 0.047 40.873 40.800 0.044 0.000 0.957 102 D HN 0.145 nan 8.370 nan 0.000 0.484 103 L N 0.246 121.491 121.223 0.038 0.000 2.109 103 L HA -0.039 4.302 4.340 0.001 0.000 0.207 103 L C 2.636 179.517 176.870 0.017 0.000 1.086 103 L CA 0.659 55.525 54.840 0.042 0.000 0.760 103 L CB -0.182 41.927 42.059 0.084 0.000 0.910 103 L HN -0.073 nan 8.230 nan 0.000 0.437 104 R N 0.361 120.881 120.500 0.034 0.000 2.062 104 R HA -0.168 4.172 4.340 0.001 0.000 0.231 104 R C 2.549 178.863 176.300 0.024 0.000 1.136 104 R CA 1.880 58.006 56.100 0.043 0.000 0.948 104 R CB -0.224 30.146 30.300 0.117 0.000 0.845 104 R HN 0.421 nan 8.270 nan 0.000 0.430 105 S N -0.033 115.685 115.700 0.031 0.000 2.469 105 S HA -0.054 4.416 4.470 0.001 0.000 0.238 105 S C 1.224 175.821 174.600 -0.005 0.000 0.998 105 S CA 0.994 59.204 58.200 0.016 0.000 0.957 105 S CB -0.175 63.039 63.200 0.025 0.000 0.764 105 S HN 0.378 nan 8.310 nan 0.000 0.514 106 N N 1.064 119.754 118.700 -0.017 0.000 2.235 106 N HA 0.117 4.857 4.740 0.001 0.000 0.209 106 N C -0.658 174.808 175.510 -0.073 0.000 1.122 106 N CA -0.044 52.977 53.050 -0.049 0.000 0.845 106 N CB 0.226 38.674 38.487 -0.064 0.000 1.004 106 N HN 0.184 nan 8.380 nan 0.000 0.499 107 K N 0.382 120.753 120.400 -0.050 0.000 3.071 107 K HA -0.177 4.144 4.320 0.001 0.000 0.265 107 K C -0.324 176.231 176.600 -0.076 0.000 1.060 107 K CA 0.674 56.929 56.287 -0.053 0.000 0.767 107 K CB -2.087 30.381 32.500 -0.053 0.000 1.241 107 K HN 0.401 nan 8.250 nan 0.000 0.486 108 I N 1.518 122.043 120.570 -0.074 0.000 2.359 108 I HA 0.128 4.298 4.170 0.001 0.000 0.294 108 I C 0.905 177.012 176.117 -0.017 0.000 0.987 108 I CA -0.806 60.444 61.300 -0.084 0.000 1.225 108 I CB 1.114 39.042 38.000 -0.119 0.000 1.366 108 I HN -0.186 nan 8.210 nan 0.000 0.466 109 K N 6.667 127.066 120.400 -0.003 0.000 2.326 109 K HA 0.443 4.763 4.320 0.001 0.000 0.275 109 K C -0.530 176.103 176.600 0.055 0.000 1.018 109 K CA -0.065 56.237 56.287 0.024 0.000 0.962 109 K CB 1.056 33.576 32.500 0.034 0.000 0.953 109 K HN 0.494 nan 8.250 nan 0.000 0.475 110 I N 1.978 122.562 120.570 0.022 0.000 2.382 110 I HA 0.294 4.464 4.170 0.001 0.000 0.286 110 I C -0.265 175.890 176.117 0.064 0.000 1.002 110 I CA -0.679 60.611 61.300 -0.016 0.000 1.135 110 I CB 1.800 39.599 38.000 -0.336 0.000 1.288 110 I HN 0.506 nan 8.210 nan 0.000 0.448 111 A N 6.366 129.341 122.820 0.259 0.000 2.374 111 A HA 0.825 5.145 4.320 0.001 0.000 0.317 111 A C -1.342 176.561 177.584 0.531 0.000 1.094 111 A CA -0.560 51.692 52.037 0.358 0.000 0.765 111 A CB 1.726 20.858 19.000 0.221 0.000 1.268 111 A HN 0.602 nan 8.150 nan 0.000 0.438 112 L N 1.768 123.239 121.223 0.414 0.000 2.282 112 L HA 0.688 5.029 4.340 0.001 0.000 0.288 112 L C 0.495 177.389 176.870 0.039 0.000 1.033 112 L CA 0.258 55.230 54.840 0.219 0.000 0.807 112 L CB 1.577 43.575 42.059 -0.102 0.000 1.209 112 L HN 0.815 nan 8.230 nan 0.000 0.423 113 A N 3.362 126.150 122.820 -0.053 0.000 3.154 113 A HA 0.465 4.785 4.320 0.001 0.000 0.310 113 A C 0.056 177.456 177.584 -0.308 0.000 1.093 113 A CA -0.236 51.591 52.037 -0.349 0.000 1.006 113 A CB -0.103 18.350 19.000 -0.912 0.000 1.084 113 A HN 0.588 nan 8.150 nan 0.000 0.549 114 S N 0.001 115.616 115.700 -0.141 0.000 2.508 114 S HA 0.541 5.011 4.470 0.001 0.000 0.284 114 S C 1.100 175.650 174.600 -0.084 0.000 1.192 114 S CA 0.168 58.317 58.200 -0.085 0.000 1.070 114 S CB 1.224 64.401 63.200 -0.038 0.000 1.004 114 S HN 0.982 nan 8.310 nan 0.000 0.493 115 A N 3.563 126.341 122.820 -0.069 0.000 2.238 115 A HA 0.267 4.587 4.320 0.001 0.000 0.208 115 A C 1.077 178.638 177.584 -0.039 0.000 1.177 115 A CA 0.071 52.074 52.037 -0.057 0.000 0.804 115 A CB -0.370 18.598 19.000 -0.053 0.000 0.823 115 A HN 0.702 nan 8.150 nan 0.000 0.482 116 S N -0.203 115.480 115.700 -0.029 0.000 2.499 116 S HA 0.259 4.729 4.470 0.001 0.000 0.275 116 S C 0.893 175.506 174.600 0.021 0.000 1.257 116 S CA -0.496 57.703 58.200 -0.002 0.000 1.050 116 S CB 0.570 63.802 63.200 0.053 0.000 0.937 116 S HN 0.456 nan 8.310 nan 0.000 0.490 117 K N 3.447 123.863 120.400 0.028 0.000 2.439 117 K HA 0.079 4.400 4.320 0.001 0.000 0.197 117 K C 0.956 177.591 176.600 0.058 0.000 1.041 117 K CA 0.407 56.714 56.287 0.032 0.000 0.970 117 K CB 0.015 32.531 32.500 0.025 0.000 0.773 117 K HN 0.519 nan 8.250 nan 0.000 0.479 118 N N 0.635 119.397 118.700 0.103 0.000 2.398 118 N HA -0.017 4.724 4.740 0.001 0.000 0.188 118 N C 1.491 177.122 175.510 0.202 0.000 1.122 118 N CA 0.251 53.411 53.050 0.183 0.000 0.866 118 N CB 0.520 39.197 38.487 0.316 0.000 0.970 118 N HN 0.265 nan 8.380 nan 0.000 0.462 119 G N 2.534 111.397 108.800 0.105 0.000 2.459 119 G HA2 -0.194 3.767 3.960 0.001 0.000 0.217 119 G HA3 -0.194 3.767 3.960 0.001 0.000 0.217 119 G C -0.727 174.174 174.900 0.002 0.000 1.183 119 G CA 0.579 45.700 45.100 0.034 0.000 0.776 119 G HN 0.303 nan 8.290 nan 0.000 0.552 120 P HA -0.100 nan 4.420 nan 0.000 0.216 120 P C 1.574 178.911 177.300 0.062 0.000 1.150 120 P CA 0.646 63.752 63.100 0.009 0.000 0.837 120 P CB -0.121 31.599 31.700 0.034 0.000 0.786 121 F N 0.031 119.965 119.950 -0.028 0.000 2.102 121 F HA -0.161 4.367 4.527 0.001 0.000 0.298 121 F C 1.924 177.709 175.800 -0.024 0.000 1.105 121 F CA 1.496 59.484 58.000 -0.019 0.000 1.239 121 F CB -0.925 38.072 39.000 -0.005 0.000 0.991 121 F HN -0.247 nan 8.300 nan 0.000 0.474 122 L N -0.308 120.920 121.223 0.009 0.000 2.056 122 L HA -0.222 4.118 4.340 0.001 0.000 0.207 122 L C 2.483 179.269 176.870 -0.140 0.000 1.078 122 L CA 1.086 55.868 54.840 -0.097 0.000 0.749 122 L CB -0.732 41.350 42.059 0.038 0.000 0.901 122 L HN 0.196 nan 8.230 nan 0.000 0.433 123 L N -0.827 120.321 121.223 -0.126 0.000 2.131 123 L HA -0.176 4.164 4.340 0.001 0.000 0.210 123 L C 2.702 179.514 176.870 -0.096 0.000 1.092 123 L CA 0.904 55.660 54.840 -0.139 0.000 0.759 123 L CB -0.488 41.426 42.059 -0.241 0.000 0.903 123 L HN 0.302 nan 8.230 nan 0.000 0.435 124 E N 0.490 120.617 120.200 -0.121 0.000 2.047 124 E HA -0.155 4.196 4.350 0.001 0.000 0.191 124 E C 2.283 178.785 176.600 -0.162 0.000 0.987 124 E CA 0.996 57.327 56.400 -0.116 0.000 0.799 124 E CB 0.013 29.647 29.700 -0.110 0.000 0.752 124 E HN 0.387 nan 8.360 nan 0.000 0.449 125 R N -0.384 119.946 120.500 -0.284 0.000 2.237 125 R HA 0.035 4.376 4.340 0.001 0.000 0.219 125 R C 1.995 178.206 176.300 -0.149 0.000 1.080 125 R CA 0.758 56.690 56.100 -0.280 0.000 0.995 125 R CB -0.024 30.006 30.300 -0.449 0.000 0.875 125 R HN 0.190 nan 8.270 nan 0.000 0.462 126 M N -0.064 119.473 119.600 -0.105 0.000 2.428 126 M HA 0.084 4.564 4.480 0.001 0.000 0.239 126 M C -0.229 176.077 176.300 0.011 0.000 1.121 126 M CA 0.121 55.398 55.300 -0.038 0.000 1.019 126 M CB 0.462 33.046 32.600 -0.026 0.000 1.485 126 M HN 0.104 nan 8.290 nan 0.000 0.484 127 N N 1.285 119.986 118.700 0.002 0.000 2.735 127 N HA -0.179 4.561 4.740 0.001 0.000 0.248 127 N C 0.146 175.734 175.510 0.130 0.000 1.083 127 N CA 0.546 53.620 53.050 0.040 0.000 0.703 127 N CB -1.325 37.182 38.487 0.034 0.000 1.005 127 N HN 0.447 nan 8.380 nan 0.000 0.550 128 L N -1.068 120.249 121.223 0.158 0.000 2.731 128 L HA 0.072 4.413 4.340 0.001 0.000 0.240 128 L C 1.989 179.077 176.870 0.362 0.000 1.120 128 L CA 0.069 55.126 54.840 0.361 0.000 0.913 128 L CB 0.111 42.363 42.059 0.321 0.000 1.213 128 L HN 0.040 nan 8.230 nan 0.000 0.515 129 T N 0.788 115.434 114.554 0.153 0.000 2.649 129 T HA -0.249 4.101 4.350 0.001 0.000 0.268 129 T C 1.874 176.652 174.700 0.129 0.000 1.036 129 T CA 2.061 64.230 62.100 0.115 0.000 1.157 129 T CB -0.476 68.407 68.868 0.025 0.000 0.861 129 T HN 0.580 nan 8.240 nan 0.000 0.445 130 G N -0.810 107.977 108.800 -0.022 0.000 2.498 130 G HA2 -0.147 3.813 3.960 0.001 0.000 0.219 130 G HA3 -0.147 3.813 3.960 0.001 0.000 0.219 130 G C 1.081 175.858 174.900 -0.206 0.000 1.119 130 G CA 0.262 45.272 45.100 -0.151 0.000 0.766 130 G HN 0.577 nan 8.290 nan 0.000 0.552 131 Y N -0.951 119.375 120.300 0.042 0.000 2.475 131 Y HA 0.285 4.835 4.550 0.001 0.000 0.289 131 Y C 0.479 176.216 175.900 -0.271 0.000 1.121 131 Y CA -0.442 57.587 58.100 -0.119 0.000 1.257 131 Y CB 0.175 38.515 38.460 -0.199 0.000 1.026 131 Y HN 0.016 nan 8.280 nan 0.000 0.555 132 F N 1.271 121.262 119.950 0.069 0.000 2.421 132 F HA 0.099 4.627 4.527 0.001 0.000 0.358 132 F C 1.090 176.908 175.800 0.031 0.000 1.115 132 F CA -0.768 57.254 58.000 0.038 0.000 1.160 132 F CB 0.583 39.592 39.000 0.014 0.000 1.123 132 F HN 0.069 nan 8.300 nan 0.000 0.508 133 D N 2.499 122.966 120.400 0.112 0.000 2.224 133 D HA 0.084 4.725 4.640 0.001 0.000 0.205 133 D C 0.536 176.909 176.300 0.122 0.000 0.965 133 D CA 0.882 54.937 54.000 0.091 0.000 0.852 133 D CB 0.389 41.222 40.800 0.056 0.000 0.947 133 D HN 0.468 nan 8.370 nan 0.000 0.494 134 A N 0.167 123.096 122.820 0.182 0.000 2.594 134 A HA 0.484 4.805 4.320 0.001 0.000 0.296 134 A C -1.672 176.019 177.584 0.179 0.000 1.056 134 A CA -0.651 51.476 52.037 0.150 0.000 0.693 134 A CB 1.293 20.360 19.000 0.112 0.000 1.278 134 A HN -0.052 nan 8.150 nan 0.000 0.408 135 I N 1.650 122.279 120.570 0.099 0.000 2.389 135 I HA 0.544 4.714 4.170 0.001 0.000 0.288 135 I C 0.826 176.959 176.117 0.026 0.000 0.999 135 I CA -0.502 60.823 61.300 0.042 0.000 1.129 135 I CB 0.830 38.822 38.000 -0.012 0.000 1.288 135 I HN 0.875 nan 8.210 nan 0.000 0.444 136 A N 4.901 127.724 122.820 0.006 0.000 2.488 136 A HA 0.131 4.452 4.320 0.001 0.000 0.249 136 A C 0.102 177.675 177.584 -0.019 0.000 1.083 136 A CA -0.083 51.946 52.037 -0.014 0.000 0.768 136 A CB -0.026 18.935 19.000 -0.065 0.000 1.017 136 A HN 0.695 nan 8.150 nan 0.000 0.496 137 D N 3.114 123.511 120.400 -0.005 0.000 2.313 137 D HA 0.339 4.979 4.640 0.001 0.000 0.239 137 D C -1.720 174.576 176.300 -0.007 0.000 1.142 137 D CA -1.977 52.023 54.000 -0.001 0.000 0.847 137 D CB 1.347 42.153 40.800 0.011 0.000 1.082 137 D HN 0.138 nan 8.370 nan 0.000 0.480 138 P HA -0.117 nan 4.420 nan 0.000 0.217 138 P C 0.908 178.212 177.300 0.006 0.000 1.148 138 P CA 1.319 64.414 63.100 -0.008 0.000 0.828 138 P CB 0.217 31.916 31.700 -0.002 0.000 0.783 139 A N -0.213 122.615 122.820 0.013 0.000 2.125 139 A HA -0.164 4.157 4.320 0.001 0.000 0.219 139 A C 1.821 179.415 177.584 0.017 0.000 1.156 139 A CA 1.375 53.424 52.037 0.019 0.000 0.671 139 A CB -0.689 18.324 19.000 0.021 0.000 0.794 139 A HN 0.119 nan 8.150 nan 0.000 0.459 140 E N -0.494 119.715 120.200 0.014 0.000 2.481 140 E HA 0.172 4.523 4.350 0.001 0.000 0.198 140 E C -0.558 176.051 176.600 0.014 0.000 1.027 140 E CA 0.077 56.487 56.400 0.017 0.000 0.900 140 E CB 0.469 30.182 29.700 0.021 0.000 0.993 140 E HN 0.294 nan 8.360 nan 0.000 0.482 141 V N 1.428 121.345 119.914 0.006 0.000 2.394 141 V HA 0.277 4.397 4.120 0.001 0.000 0.282 141 V C 1.088 177.186 176.094 0.006 0.000 1.031 141 V CA 0.015 62.315 62.300 0.001 0.000 0.881 141 V CB 1.424 33.237 31.823 -0.016 0.000 0.982 141 V HN 0.114 nan 8.190 nan 0.000 0.451 142 A N 4.361 127.186 122.820 0.009 0.000 1.874 142 A HA 0.538 4.858 4.320 0.001 0.000 0.214 142 A C 1.176 178.765 177.584 0.009 0.000 1.189 142 A CA 1.184 53.227 52.037 0.010 0.000 0.615 142 A CB -0.034 18.973 19.000 0.013 0.000 0.830 142 A HN 1.096 nan 8.150 nan 0.000 0.443 143 A N -0.648 122.177 122.820 0.008 0.000 2.355 143 A HA 0.648 4.969 4.320 0.001 0.000 0.317 143 A C 0.066 177.653 177.584 0.006 0.000 1.094 143 A CA -0.337 51.705 52.037 0.007 0.000 0.764 143 A CB 1.034 20.040 19.000 0.010 0.000 1.230 143 A HN 0.208 nan 8.150 nan 0.000 0.448 144 S N 0.814 116.515 115.700 0.000 0.000 2.600 144 S HA 0.218 4.689 4.470 0.001 0.000 0.265 144 S C 0.331 174.937 174.600 0.009 0.000 1.325 144 S CA -0.355 57.842 58.200 -0.004 0.000 1.002 144 S CB 0.355 63.543 63.200 -0.019 0.000 0.921 144 S HN 0.623 nan 8.310 nan 0.000 0.554 145 K N 2.796 123.209 120.400 0.021 0.000 2.527 145 K HA 0.023 4.344 4.320 0.001 0.000 0.278 145 K C -1.417 175.192 176.600 0.015 0.000 0.981 145 K CA -0.848 55.469 56.287 0.050 0.000 1.009 145 K CB 0.041 32.590 32.500 0.081 0.000 0.895 145 K HN 0.399 nan 8.250 nan 0.000 0.493 146 P HA -0.142 nan 4.420 nan 0.000 0.231 146 P C -0.161 177.163 177.300 0.039 0.000 1.158 146 P CA 0.694 63.810 63.100 0.027 0.000 0.763 146 P CB 0.139 31.841 31.700 0.004 0.000 0.805 147 A N 2.331 125.173 122.820 0.038 0.000 2.498 147 A HA 0.209 4.529 4.320 0.001 0.000 0.239 147 A C -0.875 176.757 177.584 0.080 0.000 1.068 147 A CA -1.027 51.036 52.037 0.042 0.000 0.766 147 A CB -0.319 18.698 19.000 0.029 0.000 1.003 147 A HN 0.088 nan 8.150 nan 0.000 0.497 148 P HA -0.099 nan 4.420 nan 0.000 0.233 148 P C 0.170 177.544 177.300 0.124 0.000 1.167 148 P CA 0.884 64.058 63.100 0.123 0.000 0.770 148 P CB 0.098 31.838 31.700 0.067 0.000 0.837 149 D N 0.846 121.284 120.400 0.064 0.000 2.192 149 D HA -0.227 4.413 4.640 0.001 0.000 0.189 149 D C 1.922 178.219 176.300 -0.006 0.000 1.007 149 D CA 1.181 55.195 54.000 0.023 0.000 0.859 149 D CB -1.145 39.663 40.800 0.014 0.000 0.936 149 D HN 0.226 nan 8.370 nan 0.000 0.447 150 I N -0.871 119.681 120.570 -0.029 0.000 2.394 150 I HA -0.245 3.926 4.170 0.001 0.000 0.251 150 I C 1.748 177.727 176.117 -0.230 0.000 1.136 150 I CA 0.991 62.203 61.300 -0.147 0.000 1.425 150 I CB 0.016 37.882 38.000 -0.223 0.000 1.079 150 I HN -0.087 nan 8.210 nan 0.000 0.425 151 F N 0.530 120.464 119.950 -0.026 0.000 2.206 151 F HA -0.117 4.410 4.527 0.001 0.000 0.298 151 F C 2.204 177.957 175.800 -0.078 0.000 1.090 151 F CA 1.280 59.261 58.000 -0.031 0.000 1.323 151 F CB -0.315 38.670 39.000 -0.024 0.000 1.028 151 F HN -0.026 nan 8.300 nan 0.000 0.492 152 I N -0.192 120.394 120.570 0.027 0.000 2.226 152 I HA -0.319 3.851 4.170 0.001 0.000 0.245 152 I C 2.642 178.532 176.117 -0.379 0.000 1.100 152 I CA 1.251 62.427 61.300 -0.207 0.000 1.374 152 I CB -0.754 37.135 38.000 -0.186 0.000 1.057 152 I HN 0.098 nan 8.210 nan 0.000 0.413 153 A N 0.705 123.418 122.820 -0.179 0.000 1.933 153 A HA -0.127 4.194 4.320 0.001 0.000 0.218 153 A C 2.539 180.108 177.584 -0.025 0.000 1.175 153 A CA 1.768 53.755 52.037 -0.083 0.000 0.628 153 A CB -0.756 18.223 19.000 -0.036 0.000 0.814 153 A HN 0.433 nan 8.150 nan 0.000 0.444 154 A N -0.115 122.681 122.820 -0.040 0.000 1.898 154 A HA 0.185 4.505 4.320 0.001 0.000 0.216 154 A C 2.506 180.132 177.584 0.069 0.000 1.181 154 A CA 2.027 54.073 52.037 0.015 0.000 0.620 154 A CB -0.999 17.992 19.000 -0.015 0.000 0.819 154 A HN 1.002 nan 8.150 nan 0.000 0.442 155 A N -0.891 121.962 122.820 0.055 0.000 1.877 155 A HA -0.173 4.148 4.320 0.001 0.000 0.216 155 A C 2.052 179.739 177.584 0.171 0.000 1.186 155 A CA 1.842 53.937 52.037 0.097 0.000 0.620 155 A CB -0.935 18.108 19.000 0.072 0.000 0.822 155 A HN 0.589 nan 8.150 nan 0.000 0.443 156 H N -0.061 119.046 119.070 0.062 0.000 2.352 156 H HA -0.023 4.534 4.556 0.001 0.000 0.299 156 H C 2.429 177.783 175.328 0.044 0.000 1.097 156 H CA 1.124 57.201 56.048 0.048 0.000 1.311 156 H CB -0.785 29.003 29.762 0.042 0.000 1.377 156 H HN 0.493 nan 8.280 nan 0.000 0.504 157 A N 0.616 123.546 122.820 0.182 0.000 2.070 157 A HA -0.077 4.243 4.320 0.001 0.000 0.220 157 A C 2.241 179.883 177.584 0.097 0.000 1.159 157 A CA 1.765 53.872 52.037 0.116 0.000 0.656 157 A CB -0.543 18.513 19.000 0.094 0.000 0.800 157 A HN 0.345 nan 8.150 nan 0.000 0.453 158 V N -4.931 115.045 119.914 0.103 0.000 3.578 158 V HA 0.572 4.692 4.120 0.001 0.000 0.290 158 V C 1.200 177.335 176.094 0.069 0.000 1.376 158 V CA 0.545 62.895 62.300 0.082 0.000 1.083 158 V CB -0.662 31.212 31.823 0.085 0.000 0.911 158 V HN 1.412 nan 8.190 nan 0.000 0.433 159 G N 0.155 109.003 108.800 0.081 0.000 2.137 159 G HA2 -0.171 3.789 3.960 0.001 0.000 0.237 159 G HA3 -0.171 3.789 3.960 0.001 0.000 0.237 159 G C -0.102 174.839 174.900 0.068 0.000 1.002 159 G CA 0.159 45.296 45.100 0.061 0.000 0.702 159 G HN 0.844 nan 8.290 nan 0.000 0.515 160 V N -0.072 119.901 119.914 0.099 0.000 2.960 160 V HA 0.892 5.012 4.120 0.001 0.000 0.315 160 V C 0.711 176.893 176.094 0.146 0.000 1.087 160 V CA -0.424 61.934 62.300 0.095 0.000 0.982 160 V CB 1.946 33.811 31.823 0.070 0.000 1.039 160 V HN 1.154 nan 8.190 nan 0.000 0.437 161 A N 3.751 126.649 122.820 0.130 0.000 2.327 161 A HA 0.640 4.961 4.320 0.001 0.000 0.283 161 A C -1.794 175.871 177.584 0.135 0.000 1.127 161 A CA -1.338 50.792 52.037 0.157 0.000 0.810 161 A CB 0.532 19.610 19.000 0.129 0.000 1.066 161 A HN 0.686 nan 8.150 nan 0.000 0.492 162 P HA -0.189 nan 4.420 nan 0.000 0.216 162 P C 1.595 178.966 177.300 0.119 0.000 1.150 162 P CA 2.156 65.314 63.100 0.096 0.000 0.843 162 P CB 0.088 31.825 31.700 0.063 0.000 0.787 163 S N -1.006 114.773 115.700 0.131 0.000 2.507 163 S HA -0.098 4.372 4.470 0.001 0.000 0.235 163 S C 1.302 176.084 174.600 0.304 0.000 0.988 163 S CA 0.845 59.146 58.200 0.169 0.000 0.944 163 S CB -0.916 62.355 63.200 0.119 0.000 0.762 163 S HN 0.288 nan 8.310 nan 0.000 0.526 164 E N 0.936 121.283 120.200 0.246 0.000 2.499 164 E HA 0.287 4.637 4.350 0.001 0.000 0.199 164 E C -0.532 176.086 176.600 0.030 0.000 1.016 164 E CA -0.263 56.280 56.400 0.239 0.000 0.933 164 E CB 0.674 30.454 29.700 0.135 0.000 1.050 164 E HN 0.379 nan 8.360 nan 0.000 0.462 165 S N 0.366 116.119 115.700 0.089 0.000 2.638 165 S HA 0.533 5.004 4.470 0.001 0.000 0.302 165 S C -0.276 174.299 174.600 -0.042 0.000 1.096 165 S CA -0.664 57.516 58.200 -0.033 0.000 0.953 165 S CB 1.758 64.980 63.200 0.036 0.000 1.107 165 S HN 0.069 nan 8.310 nan 0.000 0.503 166 I N 1.455 121.903 120.570 -0.204 0.000 2.404 166 I HA 0.534 4.705 4.170 0.001 0.000 0.293 166 I C 0.469 176.445 176.117 -0.234 0.000 0.992 166 I CA -0.468 60.677 61.300 -0.259 0.000 1.149 166 I CB 1.697 39.350 38.000 -0.578 0.000 1.315 166 I HN 0.728 nan 8.210 nan 0.000 0.446 167 G N 6.955 115.619 108.800 -0.227 0.000 2.416 167 G HA2 0.692 4.652 3.960 0.001 0.000 0.324 167 G HA3 0.692 4.652 3.960 0.001 0.000 0.324 167 G C -0.935 173.809 174.900 -0.260 0.000 1.194 167 G CA -0.504 44.453 45.100 -0.238 0.000 0.922 167 G HN 0.425 nan 8.290 nan 0.000 0.467 168 L N 2.202 123.282 121.223 -0.238 0.000 2.305 168 L HA 0.628 4.968 4.340 0.001 0.000 0.284 168 L C -0.276 176.616 176.870 0.037 0.000 1.013 168 L CA -0.682 54.020 54.840 -0.230 0.000 0.819 168 L CB 1.678 43.361 42.059 -0.626 0.000 1.227 168 L HN 0.361 nan 8.230 nan 0.000 0.417 169 E N 1.773 122.039 120.200 0.110 0.000 2.433 169 E HA 0.171 4.521 4.350 0.001 0.000 0.278 169 E C -0.909 175.787 176.600 0.160 0.000 0.976 169 E CA -0.298 56.195 56.400 0.156 0.000 0.793 169 E CB 2.830 32.599 29.700 0.115 0.000 1.311 169 E HN 0.697 nan 8.360 nan 0.000 0.460 170 D N -1.134 119.351 120.400 0.142 0.000 2.469 170 D HA 0.016 4.657 4.640 0.001 0.000 0.213 170 D C 0.203 176.544 176.300 0.069 0.000 1.135 170 D CA 0.000 54.068 54.000 0.112 0.000 0.834 170 D CB 0.379 41.258 40.800 0.131 0.000 1.009 170 D HN 0.177 nan 8.370 nan 0.000 0.507 171 S N -1.178 114.560 115.700 0.063 0.000 2.600 171 S HA 0.280 4.750 4.470 0.001 0.000 0.300 171 S C 0.930 175.542 174.600 0.020 0.000 1.087 171 S CA -0.704 57.517 58.200 0.034 0.000 0.965 171 S CB 2.818 66.037 63.200 0.032 0.000 1.089 171 S HN -0.025 nan 8.310 nan 0.000 0.496 172 Q N 0.785 120.585 119.800 0.001 0.000 2.050 172 Q HA -0.133 4.208 4.340 0.001 0.000 0.202 172 Q C 2.189 178.184 176.000 -0.007 0.000 0.980 172 Q CA 1.827 57.625 55.803 -0.009 0.000 0.840 172 Q CB -0.661 28.065 28.738 -0.020 0.000 0.898 172 Q HN 0.957 nan 8.270 nan 0.000 0.424 173 A N 0.284 123.102 122.820 -0.003 0.000 1.902 173 A HA -0.115 4.205 4.320 0.001 0.000 0.217 173 A C 2.240 179.847 177.584 0.039 0.000 1.181 173 A CA 1.672 53.713 52.037 0.007 0.000 0.623 173 A CB -1.173 17.825 19.000 -0.003 0.000 0.818 173 A HN 0.588 nan 8.150 nan 0.000 0.443 174 G N -0.230 108.609 108.800 0.065 0.000 2.422 174 G HA2 -0.125 3.836 3.960 0.001 0.000 0.218 174 G HA3 -0.125 3.836 3.960 0.001 0.000 0.218 174 G C 1.381 176.286 174.900 0.007 0.000 1.146 174 G CA 1.054 46.234 45.100 0.133 0.000 0.769 174 G HN 0.359 nan 8.290 nan 0.000 0.547 175 I N 0.608 121.162 120.570 -0.027 0.000 2.252 175 I HA -0.113 4.058 4.170 0.001 0.000 0.245 175 I C 2.682 178.736 176.117 -0.106 0.000 1.102 175 I CA 1.185 62.432 61.300 -0.087 0.000 1.385 175 I CB -0.911 37.062 38.000 -0.046 0.000 1.064 175 I HN 0.226 nan 8.210 nan 0.000 0.414 176 Q N 1.301 121.067 119.800 -0.057 0.000 2.124 176 Q HA -0.101 4.240 4.340 0.001 0.000 0.202 176 Q C 2.237 178.204 176.000 -0.054 0.000 0.977 176 Q CA 2.162 57.936 55.803 -0.048 0.000 0.850 176 Q CB -0.278 28.447 28.738 -0.023 0.000 0.901 176 Q HN 0.450 nan 8.270 nan 0.000 0.429 177 A N 0.062 122.864 122.820 -0.030 0.000 1.902 177 A HA -0.147 4.174 4.320 0.001 0.000 0.217 177 A C 2.094 179.593 177.584 -0.141 0.000 1.181 177 A CA 1.516 53.569 52.037 0.026 0.000 0.623 177 A CB -0.708 18.440 19.000 0.248 0.000 0.818 177 A HN 0.476 nan 8.150 nan 0.000 0.443 178 I N -0.724 119.563 120.570 -0.472 0.000 2.202 178 I HA -0.262 3.908 4.170 0.001 0.000 0.242 178 I C 2.508 178.459 176.117 -0.276 0.000 1.091 178 I CA 1.558 62.462 61.300 -0.659 0.000 1.368 178 I CB -0.322 37.237 38.000 -0.736 0.000 1.058 178 I HN 0.274 nan 8.210 nan 0.000 0.410 179 K N 0.742 121.031 120.400 -0.185 0.000 2.009 179 K HA -0.214 4.106 4.320 0.001 0.000 0.210 179 K C 1.665 178.223 176.600 -0.069 0.000 1.049 179 K CA 1.885 58.108 56.287 -0.106 0.000 0.929 179 K CB -0.217 32.235 32.500 -0.080 0.000 0.714 179 K HN 0.242 nan 8.250 nan 0.000 0.440 180 D N -0.062 120.306 120.400 -0.053 0.000 2.310 180 D HA -0.095 4.545 4.640 0.001 0.000 0.212 180 D C 1.844 178.140 176.300 -0.006 0.000 0.965 180 D CA 1.117 55.105 54.000 -0.021 0.000 0.879 180 D CB -0.025 40.771 40.800 -0.007 0.000 0.921 180 D HN 0.238 nan 8.370 nan 0.000 0.510 181 S N -1.225 114.467 115.700 -0.013 0.000 2.470 181 S HA 0.194 4.665 4.470 0.001 0.000 0.225 181 S C 1.827 176.435 174.600 0.014 0.000 1.006 181 S CA 0.979 59.188 58.200 0.016 0.000 0.934 181 S CB 0.577 63.807 63.200 0.051 0.000 0.778 181 S HN 0.286 nan 8.310 nan 0.000 0.517 182 G N 0.787 109.584 108.800 -0.005 0.000 2.253 182 G HA2 -0.025 3.935 3.960 0.001 0.000 0.209 182 G HA3 -0.025 3.935 3.960 0.001 0.000 0.209 182 G C 0.321 175.235 174.900 0.023 0.000 0.997 182 G CA -0.082 45.025 45.100 0.012 0.000 0.640 182 G HN 1.179 nan 8.290 nan 0.000 0.496 183 A N 0.055 122.879 122.820 0.006 0.000 2.386 183 A HA 0.688 5.008 4.320 0.001 0.000 0.246 183 A C 0.233 177.811 177.584 -0.009 0.000 1.089 183 A CA 0.356 52.408 52.037 0.024 0.000 0.790 183 A CB 0.622 19.604 19.000 -0.030 0.000 1.042 183 A HN 1.378 nan 8.150 nan 0.000 0.497 184 L N 2.898 124.160 121.223 0.064 0.000 2.260 184 L HA 0.456 4.796 4.340 0.001 0.000 0.289 184 L C -2.118 174.708 176.870 -0.073 0.000 1.057 184 L CA -1.720 53.128 54.840 0.014 0.000 0.811 184 L CB 1.173 43.304 42.059 0.121 0.000 1.184 184 L HN 0.426 nan 8.230 nan 0.000 0.429 185 P HA 0.320 nan 4.420 nan 0.000 0.290 185 P C -1.021 176.243 177.300 -0.060 0.000 1.276 185 P CA -0.178 62.847 63.100 -0.125 0.000 0.808 185 P CB 1.304 32.923 31.700 -0.135 0.000 0.966 186 I N 2.320 122.871 120.570 -0.030 0.000 2.448 186 I HA 0.363 4.533 4.170 0.001 0.000 0.281 186 I C 0.871 177.102 176.117 0.190 0.000 1.027 186 I CA -0.574 60.788 61.300 0.103 0.000 1.111 186 I CB 1.849 39.958 38.000 0.181 0.000 1.236 186 I HN 0.333 nan 8.210 nan 0.000 0.452 187 G N 4.422 113.305 108.800 0.140 0.000 2.476 187 G HA2 0.498 4.459 3.960 0.001 0.000 0.286 187 G HA3 0.498 4.459 3.960 0.001 0.000 0.286 187 G C -0.999 173.971 174.900 0.116 0.000 1.177 187 G CA -0.393 44.785 45.100 0.130 0.000 0.870 187 G HN 0.353 nan 8.290 nan 0.000 0.528 188 V N 1.339 121.309 119.914 0.093 0.000 2.443 188 V HA 0.867 4.987 4.120 0.001 0.000 0.293 188 V C 0.433 176.519 176.094 -0.013 0.000 1.021 188 V CA 1.115 63.393 62.300 -0.037 0.000 0.848 188 V CB 0.828 32.606 31.823 -0.076 0.000 0.998 188 V HN 1.901 nan 8.190 nan 0.000 0.424 189 G N 6.993 115.756 108.800 -0.062 0.000 2.366 189 G HA2 0.135 4.096 3.960 0.001 0.000 0.190 189 G HA3 0.135 4.096 3.960 0.001 0.000 0.190 189 G C -1.091 173.773 174.900 -0.060 0.000 1.299 189 G CA -0.745 44.328 45.100 -0.045 0.000 1.056 189 G HN 0.770 nan 8.290 nan 0.000 0.468 190 R N 0.581 121.055 120.500 -0.042 0.000 2.664 190 R HA 0.484 4.825 4.340 0.001 0.000 0.286 190 R C -2.003 174.277 176.300 -0.033 0.000 0.967 190 R CA -1.641 54.432 56.100 -0.044 0.000 0.933 190 R CB 2.432 32.709 30.300 -0.038 0.000 1.146 190 R HN 0.171 nan 8.270 nan 0.000 0.468 191 P HA -0.111 nan 4.420 nan 0.000 0.222 191 P C 0.216 177.503 177.300 -0.022 0.000 1.147 191 P CA 1.079 64.164 63.100 -0.025 0.000 0.790 191 P CB 0.365 32.050 31.700 -0.025 0.000 0.780 192 E N -0.808 119.378 120.200 -0.023 0.000 2.204 192 E HA -0.140 4.210 4.350 0.001 0.000 0.194 192 E C 1.326 177.914 176.600 -0.020 0.000 0.989 192 E CA 1.039 57.427 56.400 -0.021 0.000 0.824 192 E CB -0.402 29.285 29.700 -0.021 0.000 0.756 192 E HN 0.297 nan 8.360 nan 0.000 0.477 193 D N -0.976 119.411 120.400 -0.021 0.000 2.394 193 D HA 0.046 4.687 4.640 0.001 0.000 0.226 193 D C 0.968 177.257 176.300 -0.018 0.000 0.990 193 D CA 0.438 54.426 54.000 -0.020 0.000 0.902 193 D CB 0.348 41.136 40.800 -0.020 0.000 1.038 193 D HN 0.077 nan 8.370 nan 0.000 0.499 194 L N -0.158 121.055 121.223 -0.016 0.000 2.693 194 L HA 0.394 4.735 4.340 0.001 0.000 0.235 194 L C 0.789 177.649 176.870 -0.017 0.000 1.127 194 L CA 0.116 54.948 54.840 -0.014 0.000 0.914 194 L CB 0.385 42.439 42.059 -0.007 0.000 1.193 194 L HN 0.040 nan 8.230 nan 0.000 0.502 195 G N -0.360 108.429 108.800 -0.018 0.000 2.663 195 G HA2 -0.190 3.771 3.960 0.001 0.000 0.686 195 G HA3 -0.190 3.771 3.960 0.001 0.000 0.686 195 G C -0.276 174.613 174.900 -0.018 0.000 1.246 195 G CA -0.264 44.825 45.100 -0.019 0.000 0.795 195 G HN 0.179 nan 8.290 nan 0.000 0.627 196 D N -0.111 120.278 120.400 -0.018 0.000 2.349 196 D HA 0.146 4.787 4.640 0.001 0.000 0.214 196 D C 1.887 178.176 176.300 -0.017 0.000 1.063 196 D CA 0.794 54.784 54.000 -0.017 0.000 0.847 196 D CB 0.342 41.132 40.800 -0.016 0.000 0.933 196 D HN 0.539 nan 8.370 nan 0.000 0.513 197 D N 0.785 121.173 120.400 -0.020 0.000 2.249 197 D HA -0.049 4.592 4.640 0.001 0.000 0.205 197 D C 1.035 177.320 176.300 -0.025 0.000 0.962 197 D CA 0.241 54.227 54.000 -0.024 0.000 0.860 197 D CB -0.121 40.662 40.800 -0.027 0.000 0.955 197 D HN 0.365 nan 8.370 nan 0.000 0.505 198 I N -1.819 118.738 120.570 -0.022 0.000 3.076 198 I HA 0.432 4.602 4.170 0.001 0.000 0.313 198 I C -0.036 176.081 176.117 0.000 0.000 1.053 198 I CA -1.576 59.712 61.300 -0.020 0.000 1.048 198 I CB 1.637 39.622 38.000 -0.026 0.000 1.264 198 I HN -0.377 nan 8.210 nan 0.000 0.498 199 V N 4.125 124.046 119.914 0.012 0.000 2.521 199 V HA 0.205 4.325 4.120 0.001 0.000 0.286 199 V C 0.209 176.356 176.094 0.087 0.000 1.034 199 V CA 0.173 62.510 62.300 0.062 0.000 1.045 199 V CB 0.186 32.050 31.823 0.067 0.000 0.974 199 V HN 0.350 nan 8.190 nan 0.000 0.480 200 I N 6.064 126.677 120.570 0.072 0.000 2.545 200 I HA 0.490 4.661 4.170 0.001 0.000 0.292 200 I C -0.131 175.962 176.117 -0.040 0.000 1.040 200 I CA -0.593 60.721 61.300 0.023 0.000 1.068 200 I CB 1.972 39.961 38.000 -0.018 0.000 1.251 200 I HN 0.456 nan 8.210 nan 0.000 0.424 201 V N 4.890 124.727 119.914 -0.130 0.000 2.581 201 V HA 0.575 4.695 4.120 0.001 0.000 0.303 201 V C -1.890 173.975 176.094 -0.381 0.000 1.041 201 V CA -1.531 60.551 62.300 -0.363 0.000 0.907 201 V CB 1.634 33.178 31.823 -0.465 0.000 0.994 201 V HN 0.555 nan 8.190 nan 0.000 0.442 202 P HA -0.040 nan 4.420 nan 0.000 0.217 202 P C -0.083 177.076 177.300 -0.234 0.000 1.150 202 P CA 1.444 64.355 63.100 -0.316 0.000 0.832 202 P CB 0.070 31.582 31.700 -0.312 0.000 0.787 203 D N -3.597 116.652 120.400 -0.252 0.000 2.677 203 D HA 0.148 4.789 4.640 0.001 0.000 0.298 203 D C 0.737 176.920 176.300 -0.195 0.000 1.250 203 D CA -0.534 53.370 54.000 -0.159 0.000 0.888 203 D CB -0.142 40.598 40.800 -0.100 0.000 1.397 203 D HN -0.243 nan 8.370 nan 0.000 0.461 204 T N -2.746 111.732 114.554 -0.128 0.000 3.035 204 T HA -0.115 4.236 4.350 0.001 0.000 0.268 204 T C 1.736 176.449 174.700 0.022 0.000 1.109 204 T CA 1.188 63.246 62.100 -0.071 0.000 1.119 204 T CB -0.727 68.282 68.868 0.234 0.000 0.900 204 T HN 0.473 nan 8.240 nan 0.000 0.503 205 S N 1.353 117.053 115.700 0.001 0.000 2.442 205 S HA -0.201 4.269 4.470 0.001 0.000 0.236 205 S C 1.794 176.331 174.600 -0.105 0.000 1.007 205 S CA 0.687 58.864 58.200 -0.039 0.000 0.965 205 S CB -1.024 62.114 63.200 -0.105 0.000 0.773 205 S HN 0.759 nan 8.310 nan 0.000 0.504 206 H N -0.629 118.331 119.070 -0.184 0.000 2.547 206 H HA 0.108 4.665 4.556 0.001 0.000 0.272 206 H C -0.241 175.017 175.328 -0.116 0.000 0.989 206 H CA 0.358 56.242 56.048 -0.273 0.000 1.214 206 H CB -0.108 29.381 29.762 -0.455 0.000 1.389 206 H HN 0.569 nan 8.280 nan 0.000 0.577 207 Y N 2.977 123.340 120.300 0.104 0.000 2.594 207 Y HA 0.037 4.587 4.550 0.001 0.000 0.344 207 Y C 0.718 176.704 175.900 0.145 0.000 1.185 207 Y CA -0.729 57.465 58.100 0.156 0.000 1.565 207 Y CB 0.014 38.566 38.460 0.153 0.000 1.415 207 Y HN 0.030 nan 8.280 nan 0.000 0.488 208 T N -1.206 113.550 114.554 0.336 0.000 2.932 208 T HA 0.267 4.618 4.350 0.001 0.000 0.289 208 T C 0.847 175.694 174.700 0.246 0.000 1.039 208 T CA -1.017 61.224 62.100 0.234 0.000 1.024 208 T CB 1.846 70.819 68.868 0.175 0.000 1.090 208 T HN 0.554 nan 8.240 nan 0.000 0.496 209 L N 0.532 121.868 121.223 0.188 0.000 2.083 209 L HA -0.097 4.244 4.340 0.001 0.000 0.209 209 L C 2.627 179.620 176.870 0.205 0.000 1.083 209 L CA 1.740 56.697 54.840 0.195 0.000 0.752 209 L CB -0.395 41.749 42.059 0.142 0.000 0.899 209 L HN 0.858 nan 8.230 nan 0.000 0.433 210 E N -0.648 119.662 120.200 0.183 0.000 2.058 210 E HA -0.294 4.057 4.350 0.001 0.000 0.194 210 E C 1.963 178.697 176.600 0.222 0.000 0.997 210 E CA 1.655 58.161 56.400 0.176 0.000 0.801 210 E CB -0.236 29.556 29.700 0.153 0.000 0.746 210 E HN 0.421 nan 8.360 nan 0.000 0.450 211 F N 1.119 121.135 119.950 0.110 0.000 2.146 211 F HA -0.144 4.384 4.527 0.001 0.000 0.298 211 F C 1.902 177.771 175.800 0.114 0.000 1.096 211 F CA 0.915 58.982 58.000 0.112 0.000 1.275 211 F CB -0.063 39.012 39.000 0.126 0.000 1.008 211 F HN -0.073 nan 8.300 nan 0.000 0.480 212 L N 0.503 121.779 121.223 0.089 0.000 2.131 212 L HA -0.185 4.156 4.340 0.001 0.000 0.210 212 L C 2.317 179.204 176.870 0.028 0.000 1.092 212 L CA 1.647 56.435 54.840 -0.087 0.000 0.759 212 L CB -0.877 41.107 42.059 -0.125 0.000 0.903 212 L HN 0.035 nan 8.230 nan 0.000 0.435 213 K N -0.801 119.735 120.400 0.227 0.000 2.057 213 K HA -0.187 4.134 4.320 0.001 0.000 0.206 213 K C 2.102 178.814 176.600 0.185 0.000 1.050 213 K CA 1.223 57.705 56.287 0.324 0.000 0.935 213 K CB -0.094 32.537 32.500 0.218 0.000 0.715 213 K HN 0.311 nan 8.250 nan 0.000 0.439 214 E N 0.645 120.874 120.200 0.049 0.000 2.106 214 E HA -0.156 4.194 4.350 0.001 0.000 0.192 214 E C 1.889 178.420 176.600 -0.115 0.000 0.984 214 E CA 0.929 57.314 56.400 -0.026 0.000 0.806 214 E CB 0.245 29.922 29.700 -0.038 0.000 0.750 214 E HN 0.030 nan 8.360 nan 0.000 0.458 215 V N 0.853 120.610 119.914 -0.262 0.000 2.453 215 V HA -0.200 3.921 4.120 0.001 0.000 0.247 215 V C 1.971 178.021 176.094 -0.075 0.000 1.048 215 V CA 1.475 63.613 62.300 -0.271 0.000 1.049 215 V CB -0.576 30.978 31.823 -0.449 0.000 0.672 215 V HN 0.535 nan 8.190 nan 0.000 0.457 216 W N 0.232 121.444 121.300 -0.146 0.000 2.388 216 W HA -0.129 4.531 4.660 0.000 0.000 0.294 216 W C 1.985 178.498 176.519 -0.011 0.000 1.212 216 W CA 1.302 58.618 57.345 -0.048 0.000 1.271 216 W CB -0.059 29.474 29.460 0.122 0.000 1.126 216 W HN 0.252 nan 8.180 nan 0.000 0.535 217 L N 0.389 121.663 121.223 0.085 0.000 2.217 217 L HA -0.206 4.134 4.340 0.001 0.000 0.211 217 L C 2.443 179.259 176.870 -0.090 0.000 1.107 217 L CA 1.138 55.975 54.840 -0.005 0.000 0.783 217 L CB -0.783 41.312 42.059 0.059 0.000 0.919 217 L HN -0.044 nan 8.230 nan 0.000 0.442 218 Q N -0.476 119.266 119.800 -0.098 0.000 2.369 218 Q HA -0.009 4.332 4.340 0.001 0.000 0.206 218 Q C 0.193 176.105 176.000 -0.146 0.000 0.963 218 Q CA 1.077 56.818 55.803 -0.105 0.000 0.894 218 Q CB 0.465 29.147 28.738 -0.094 0.000 0.965 218 Q HN 0.063 nan 8.270 nan 0.000 0.475 219 K N 0.000 120.262 120.400 -0.229 0.000 2.780 219 K HA 0.000 4.321 4.320 0.001 0.000 0.191 219 K CA 0.000 56.119 56.287 -0.280 0.000 0.838 219 K CB 0.000 32.379 32.500 -0.202 0.000 1.064 219 K HN 0.000 nan 8.250 nan 0.000 0.543