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 1n8n_1_A DATA FIRST_RESID 4 DATA SEQUENCE SPLNPGTNVA RLAEQAPIHW VSVAQIENSL AGRPPMAVGF DIDDTVLFSS DATA SEQUENCE PGFWRGKKTF SPESEDYLKN PVFWEKMNNG WDEFSIPKEV ARQLIDMHVR DATA SEQUENCE RGDAIFFVTG RSPTKTETVS KTLADNFHIP ATNMNPVIFA GDKPGQNTKS DATA SEQUENCE QWLQDKNIRI FYGDSDNDIT AARDVGARGI RILRASNSTY KPLPQAGAFG DATA SEQUENCE EEVIVNSEY 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.603 174.600 0.004 0.000 1.055 4 S CA 0.000 58.203 58.200 0.005 0.000 1.107 4 S CB 0.000 63.203 63.200 0.006 0.000 0.593 5 P HA 0.272 nan 4.420 nan 0.000 0.268 5 P C 0.898 178.199 177.300 0.003 0.000 1.205 5 P CA -0.663 62.439 63.100 0.003 0.000 0.771 5 P CB 0.447 32.149 31.700 0.003 0.000 0.858 6 L N 1.761 122.986 121.223 0.002 0.000 2.042 6 L HA -0.085 4.256 4.340 0.001 0.000 0.210 6 L C 0.302 177.173 176.870 0.002 0.000 1.076 6 L CA 1.813 56.654 54.840 0.002 0.000 0.749 6 L CB -0.350 41.710 42.059 0.002 0.000 0.893 6 L HN 0.374 nan 8.230 nan 0.000 0.432 7 N N 0.085 118.786 118.700 0.002 0.000 2.851 7 N HA 0.262 5.002 4.740 0.001 0.000 0.248 7 N C -1.764 173.747 175.510 0.002 0.000 1.221 7 N CA -0.669 52.382 53.050 0.001 0.000 0.847 7 N CB 0.977 39.465 38.487 0.001 0.000 1.150 7 N HN 0.263 nan 8.380 nan 0.000 0.507 8 P HA 0.045 nan 4.420 nan 0.000 0.222 8 P C 0.814 178.116 177.300 0.003 0.000 1.153 8 P CA 0.726 63.828 63.100 0.003 0.000 0.798 8 P CB 0.604 32.306 31.700 0.004 0.000 0.796 9 G N -0.850 107.951 108.800 0.002 0.000 2.750 9 G HA2 -0.072 3.889 3.960 0.001 0.000 0.228 9 G HA3 -0.072 3.889 3.960 0.001 0.000 0.228 9 G C -0.479 174.423 174.900 0.003 0.000 1.367 9 G CA -0.050 45.052 45.100 0.002 0.000 0.871 9 G HN 0.623 nan 8.290 nan 0.000 0.560 10 T N -1.076 113.480 114.554 0.003 0.000 2.665 10 T HA 0.677 5.028 4.350 0.001 0.000 0.303 10 T C -0.718 173.984 174.700 0.004 0.000 1.334 10 T CA 0.566 62.668 62.100 0.004 0.000 1.011 10 T CB 1.442 70.312 68.868 0.004 0.000 1.573 10 T HN 2.090 nan 8.240 nan 0.000 0.492 11 N N -0.822 117.881 118.700 0.005 0.000 2.825 11 N HA 0.450 5.190 4.740 0.001 0.000 0.253 11 N C 0.126 175.639 175.510 0.005 0.000 1.426 11 N CA -0.655 52.397 53.050 0.004 0.000 0.851 11 N CB 1.140 39.630 38.487 0.004 0.000 1.470 11 N HN 0.291 nan 8.380 nan 0.000 0.517 12 V N -0.139 119.778 119.914 0.005 0.000 2.809 12 V HA 0.049 4.170 4.120 0.001 0.000 0.256 12 V C 1.990 178.088 176.094 0.007 0.000 1.080 12 V CA 1.982 64.286 62.300 0.005 0.000 1.102 12 V CB -1.112 30.714 31.823 0.004 0.000 0.705 12 V HN 0.843 nan 8.190 nan 0.000 0.475 13 A N 0.287 123.112 122.820 0.007 0.000 1.873 13 A HA -0.199 4.122 4.320 0.001 0.000 0.215 13 A C 2.286 179.877 177.584 0.011 0.000 1.186 13 A CA 1.762 53.804 52.037 0.009 0.000 0.616 13 A CB -0.503 18.502 19.000 0.008 0.000 0.823 13 A HN 0.550 nan 8.150 nan 0.000 0.442 14 R N -0.476 120.031 120.500 0.010 0.000 2.081 14 R HA -0.039 4.302 4.340 0.001 0.000 0.235 14 R C 2.036 178.344 176.300 0.014 0.000 1.131 14 R CA 1.426 57.533 56.100 0.012 0.000 0.960 14 R CB -0.563 29.744 30.300 0.011 0.000 0.856 14 R HN 0.496 nan 8.270 nan 0.000 0.436 15 L N -0.021 121.208 121.223 0.011 0.000 2.083 15 L HA -0.124 4.217 4.340 0.001 0.000 0.209 15 L C 2.315 179.192 176.870 0.012 0.000 1.083 15 L CA 1.199 56.044 54.840 0.010 0.000 0.752 15 L CB -0.335 41.728 42.059 0.006 0.000 0.899 15 L HN 0.248 nan 8.230 nan 0.000 0.433 16 A N -1.208 121.619 122.820 0.013 0.000 2.267 16 A HA 0.011 4.331 4.320 0.001 0.000 0.213 16 A C 0.942 178.540 177.584 0.024 0.000 1.192 16 A CA -0.254 51.792 52.037 0.015 0.000 0.851 16 A CB -0.199 18.809 19.000 0.013 0.000 0.881 16 A HN 0.317 nan 8.150 nan 0.000 0.494 17 E N 1.158 121.373 120.200 0.025 0.000 2.414 17 E HA 0.116 4.466 4.350 0.001 0.000 0.263 17 E C -0.642 175.988 176.600 0.049 0.000 1.000 17 E CA 0.132 56.551 56.400 0.032 0.000 0.914 17 E CB 0.302 30.019 29.700 0.028 0.000 0.948 17 E HN 0.311 nan 8.360 nan 0.000 0.444 18 Q N 1.668 121.503 119.800 0.059 0.000 2.353 18 Q HA 0.434 4.775 4.340 0.001 0.000 0.268 18 Q C -0.860 175.192 176.000 0.086 0.000 1.045 18 Q CA -0.750 55.109 55.803 0.093 0.000 0.811 18 Q CB 2.064 30.867 28.738 0.110 0.000 1.305 18 Q HN 0.632 nan 8.270 nan 0.000 0.447 19 A N 3.813 126.698 122.820 0.108 0.000 2.425 19 A HA 0.412 4.733 4.320 0.001 0.000 0.249 19 A C -1.829 175.784 177.584 0.048 0.000 1.084 19 A CA -0.936 51.139 52.037 0.064 0.000 0.781 19 A CB -0.284 18.751 19.000 0.058 0.000 1.019 19 A HN 0.426 nan 8.150 nan 0.000 0.490 20 P HA 0.242 nan 4.420 nan 0.000 0.252 20 P C -0.974 176.279 177.300 -0.078 0.000 1.727 20 P CA 0.187 63.276 63.100 -0.019 0.000 1.134 20 P CB -0.200 31.486 31.700 -0.022 0.000 1.876 21 I N 1.925 122.417 120.570 -0.130 0.000 2.474 21 I HA 0.213 4.384 4.170 0.001 0.000 0.294 21 I C 0.652 176.606 176.117 -0.271 0.000 1.005 21 I CA -1.165 59.925 61.300 -0.350 0.000 1.113 21 I CB 1.186 38.670 38.000 -0.859 0.000 1.289 21 I HN 0.380 nan 8.210 nan 0.000 0.436 22 H N 5.703 124.587 119.070 -0.310 0.000 3.014 22 H HA 0.173 4.730 4.556 0.001 0.000 0.266 22 H C -0.996 174.236 175.328 -0.161 0.000 1.455 22 H CA -0.559 55.394 56.048 -0.158 0.000 1.402 22 H CB 0.236 29.945 29.762 -0.088 0.000 1.626 22 H HN 0.473 nan 8.280 nan 0.000 0.520 23 W N 5.103 126.534 121.300 0.219 0.000 2.218 23 W HA 0.294 4.954 4.660 0.001 0.000 0.326 23 W C -0.232 176.353 176.519 0.110 0.000 1.276 23 W CA -0.484 56.928 57.345 0.110 0.000 1.210 23 W CB 0.870 30.376 29.460 0.077 0.000 1.143 23 W HN 0.270 nan 8.180 nan 0.000 0.563 24 V N 0.144 120.241 119.914 0.306 0.000 3.040 24 V HA 0.792 4.913 4.120 0.001 0.000 0.312 24 V C -0.163 176.022 176.094 0.152 0.000 1.115 24 V CA -1.160 61.244 62.300 0.173 0.000 0.998 24 V CB 1.313 33.160 31.823 0.040 0.000 1.042 24 V HN 0.545 nan 8.190 nan 0.000 0.433 25 S N 1.128 116.889 115.700 0.102 0.000 2.722 25 S HA 0.595 5.066 4.470 0.001 0.000 0.292 25 S C 0.850 175.481 174.600 0.052 0.000 1.135 25 S CA -0.089 58.150 58.200 0.065 0.000 1.003 25 S CB 1.491 64.718 63.200 0.045 0.000 1.067 25 S HN 0.994 nan 8.310 nan 0.000 0.546 26 V N 1.357 121.290 119.914 0.031 0.000 2.343 26 V HA -0.160 3.961 4.120 0.001 0.000 0.247 26 V C 2.959 179.061 176.094 0.013 0.000 1.051 26 V CA 2.413 64.724 62.300 0.018 0.000 1.036 26 V CB -1.718 30.103 31.823 -0.003 0.000 0.654 26 V HN 1.007 nan 8.190 nan 0.000 0.451 27 A N -0.833 121.996 122.820 0.015 0.000 1.933 27 A HA -0.287 4.034 4.320 0.001 0.000 0.218 27 A C 2.181 179.778 177.584 0.022 0.000 1.175 27 A CA 1.941 53.986 52.037 0.013 0.000 0.628 27 A CB -0.454 18.555 19.000 0.015 0.000 0.814 27 A HN 0.628 nan 8.150 nan 0.000 0.444 28 Q N -0.559 119.262 119.800 0.035 0.000 2.079 28 Q HA -0.077 4.264 4.340 0.001 0.000 0.200 28 Q C 2.002 178.026 176.000 0.041 0.000 0.974 28 Q CA 1.464 57.294 55.803 0.045 0.000 0.840 28 Q CB -0.311 28.466 28.738 0.065 0.000 0.898 28 Q HN 0.745 nan 8.270 nan 0.000 0.430 29 I N 0.669 121.265 120.570 0.043 0.000 2.179 29 I HA -0.301 3.869 4.170 0.001 0.000 0.242 29 I C 2.487 178.619 176.117 0.025 0.000 1.088 29 I CA 1.371 62.699 61.300 0.048 0.000 1.357 29 I CB -0.261 37.792 38.000 0.089 0.000 1.051 29 I HN 0.289 nan 8.210 nan 0.000 0.409 30 E N 1.246 121.446 120.200 -0.000 0.000 2.085 30 E HA -0.296 4.055 4.350 0.001 0.000 0.194 30 E C 2.081 178.681 176.600 -0.001 0.000 0.994 30 E CA 1.490 57.875 56.400 -0.024 0.000 0.801 30 E CB -0.186 29.491 29.700 -0.038 0.000 0.743 30 E HN 0.407 nan 8.360 nan 0.000 0.453 31 N N 0.196 118.902 118.700 0.010 0.000 2.104 31 N HA -0.193 4.548 4.740 0.001 0.000 0.190 31 N C 1.925 177.447 175.510 0.021 0.000 1.024 31 N CA 1.793 54.853 53.050 0.017 0.000 0.853 31 N CB -0.150 38.350 38.487 0.022 0.000 1.008 31 N HN 0.242 nan 8.380 nan 0.000 0.424 32 S N 0.134 115.850 115.700 0.026 0.000 2.474 32 S HA -0.019 4.452 4.470 0.001 0.000 0.235 32 S C 1.851 176.467 174.600 0.027 0.000 0.997 32 S CA 0.487 58.704 58.200 0.029 0.000 0.949 32 S CB -0.248 62.971 63.200 0.032 0.000 0.766 32 S HN 0.367 nan 8.310 nan 0.000 0.517 33 L N 0.973 122.211 121.223 0.026 0.000 2.640 33 L HA 0.439 4.780 4.340 0.001 0.000 0.230 33 L C 1.151 178.036 176.870 0.025 0.000 1.123 33 L CA -0.169 54.690 54.840 0.031 0.000 0.900 33 L CB -0.376 41.707 42.059 0.040 0.000 1.146 33 L HN 0.298 nan 8.230 nan 0.000 0.484 34 A N 0.425 123.256 122.820 0.019 0.000 2.546 34 A HA 0.385 4.705 4.320 0.001 0.000 0.243 34 A C 1.497 179.092 177.584 0.019 0.000 1.063 34 A CA 0.795 52.842 52.037 0.016 0.000 0.757 34 A CB -0.209 18.799 19.000 0.014 0.000 0.991 34 A HN 0.590 nan 8.150 nan 0.000 0.503 35 G N 1.891 110.703 108.800 0.019 0.000 2.184 35 G HA2 -0.242 3.719 3.960 0.001 0.000 0.264 35 G HA3 -0.242 3.719 3.960 0.001 0.000 0.264 35 G C 0.432 175.345 174.900 0.022 0.000 0.975 35 G CA 0.446 45.557 45.100 0.019 0.000 0.642 35 G HN 0.838 nan 8.290 nan 0.000 0.536 36 R N 1.003 121.519 120.500 0.027 0.000 2.340 36 R HA 0.409 4.750 4.340 0.001 0.000 0.300 36 R C -2.062 174.260 176.300 0.036 0.000 1.069 36 R CA -1.542 54.576 56.100 0.031 0.000 0.984 36 R CB 0.183 30.505 30.300 0.036 0.000 1.003 36 R HN 0.207 nan 8.270 nan 0.000 0.459 37 P HA 0.163 nan 4.420 nan 0.000 0.271 37 P C -2.375 174.955 177.300 0.049 0.000 1.233 37 P CA -1.270 61.852 63.100 0.037 0.000 0.789 37 P CB -0.429 31.290 31.700 0.031 0.000 0.951 38 P HA 0.034 nan 4.420 nan 0.000 0.264 38 P C -0.263 177.077 177.300 0.066 0.000 1.179 38 P CA 0.899 64.039 63.100 0.067 0.000 0.763 38 P CB 0.031 31.767 31.700 0.060 0.000 0.806 39 M N 0.460 120.108 119.600 0.080 0.000 2.683 39 M HA 0.801 5.282 4.480 0.001 0.000 0.274 39 M C -1.408 174.947 176.300 0.091 0.000 1.272 39 M CA -1.408 53.934 55.300 0.071 0.000 0.833 39 M CB 2.076 34.708 32.600 0.052 0.000 1.708 39 M HN 0.173 nan 8.290 nan 0.000 0.463 40 A N 1.641 124.522 122.820 0.102 0.000 2.331 40 A HA 0.700 5.021 4.320 0.001 0.000 0.283 40 A C -0.170 177.459 177.584 0.074 0.000 1.142 40 A CA -0.446 51.699 52.037 0.181 0.000 0.812 40 A CB 0.266 19.393 19.000 0.212 0.000 1.074 40 A HN 1.261 nan 8.150 nan 0.000 0.497 41 V N -0.112 119.843 119.914 0.067 0.000 3.102 41 V HA 1.031 5.152 4.120 0.001 0.000 0.312 41 V C 0.073 176.167 176.094 -0.001 0.000 1.135 41 V CA -0.097 62.138 62.300 -0.108 0.000 1.022 41 V CB 1.604 33.166 31.823 -0.436 0.000 1.056 41 V HN 1.523 nan 8.190 nan 0.000 0.436 42 G N 0.480 109.220 108.800 -0.099 0.000 2.660 42 G HA2 0.786 4.746 3.960 0.001 0.000 0.294 42 G HA3 0.786 4.746 3.960 0.001 0.000 0.294 42 G C -2.024 172.692 174.900 -0.307 0.000 1.369 42 G CA -0.685 44.466 45.100 0.085 0.000 0.912 42 G HN 0.667 nan 8.290 nan 0.000 0.479 43 F N 0.116 119.969 119.950 -0.161 0.000 2.547 43 F HA 0.339 4.866 4.527 0.001 0.000 0.316 43 F C 0.099 175.831 175.800 -0.113 0.000 1.121 43 F CA -0.716 57.112 58.000 -0.287 0.000 0.911 43 F CB 2.560 41.437 39.000 -0.206 0.000 1.179 43 F HN 0.564 nan 8.300 nan 0.000 0.443 44 D N 2.007 122.305 120.400 -0.169 0.000 2.378 44 D HA 0.184 4.825 4.640 0.001 0.000 0.238 44 D C 0.731 177.181 176.300 0.250 0.000 1.180 44 D CA 0.380 54.471 54.000 0.151 0.000 0.895 44 D CB 0.884 41.725 40.800 0.069 0.000 1.192 44 D HN 0.480 nan 8.370 nan 0.000 0.438 45 I N 0.108 120.816 120.570 0.230 0.000 2.726 45 I HA 0.017 4.188 4.170 0.001 0.000 0.243 45 I C 0.351 176.582 176.117 0.190 0.000 1.082 45 I CA 0.033 61.455 61.300 0.202 0.000 1.447 45 I CB -0.111 37.965 38.000 0.126 0.000 1.250 45 I HN 0.344 nan 8.210 nan 0.000 0.453 46 D N 2.606 123.120 120.400 0.189 0.000 2.371 46 D HA -0.000 4.640 4.640 0.001 0.000 0.256 46 D C -0.129 176.276 176.300 0.176 0.000 1.193 46 D CA 0.647 54.758 54.000 0.184 0.000 0.881 46 D CB 0.880 41.770 40.800 0.151 0.000 1.143 46 D HN 0.225 nan 8.370 nan 0.000 0.473 47 D N 1.255 121.768 120.400 0.189 0.000 3.046 47 D HA -0.158 4.483 4.640 0.001 0.000 0.210 47 D C 0.946 177.362 176.300 0.193 0.000 1.124 47 D CA 1.308 55.437 54.000 0.214 0.000 0.986 47 D CB -0.839 40.084 40.800 0.205 0.000 1.118 47 D HN 0.401 nan 8.370 nan 0.000 0.416 48 T N -1.388 113.276 114.554 0.182 0.000 3.087 48 T HA 0.112 4.463 4.350 0.001 0.000 0.237 48 T C 1.940 176.733 174.700 0.155 0.000 0.990 48 T CA 1.179 63.376 62.100 0.161 0.000 1.160 48 T CB 0.531 69.491 68.868 0.154 0.000 0.923 48 T HN 0.162 nan 8.240 nan 0.000 0.442 49 V N -1.375 118.635 119.914 0.159 0.000 3.570 49 V HA 0.537 4.657 4.120 0.001 0.000 0.257 49 V C 0.213 176.486 176.094 0.298 0.000 1.272 49 V CA -0.030 62.342 62.300 0.119 0.000 1.079 49 V CB -0.149 31.589 31.823 -0.142 0.000 0.829 49 V HN 0.207 nan 8.190 nan 0.000 0.454 50 L N 0.687 122.068 121.223 0.263 0.000 2.365 50 L HA 0.532 4.872 4.340 0.001 0.000 0.273 50 L C -0.959 176.094 176.870 0.304 0.000 1.000 50 L CA -0.734 54.275 54.840 0.282 0.000 0.819 50 L CB 2.342 44.538 42.059 0.229 0.000 1.284 50 L HN 0.201 nan 8.230 nan 0.000 0.418 51 F N 2.495 122.555 119.950 0.182 0.000 2.509 51 F HA 0.121 4.649 4.527 0.001 0.000 0.350 51 F C 1.158 177.090 175.800 0.220 0.000 1.220 51 F CA -0.252 57.857 58.000 0.183 0.000 1.151 51 F CB 0.625 39.715 39.000 0.150 0.000 1.379 51 F HN 0.514 nan 8.300 nan 0.000 0.610 52 S N 0.696 116.373 115.700 -0.039 0.000 2.540 52 S HA 0.010 4.481 4.470 0.001 0.000 0.218 52 S C 1.814 176.517 174.600 0.172 0.000 0.977 52 S CA 0.220 58.519 58.200 0.164 0.000 0.918 52 S CB -0.024 63.405 63.200 0.381 0.000 0.806 52 S HN 0.508 nan 8.310 nan 0.000 0.496 53 S N 3.623 119.137 115.700 -0.309 0.000 2.407 53 S HA -0.038 4.433 4.470 0.001 0.000 0.235 53 S C -0.802 173.856 174.600 0.096 0.000 1.036 53 S CA 1.698 59.806 58.200 -0.154 0.000 1.013 53 S CB -1.259 61.616 63.200 -0.541 0.000 0.820 53 S HN 0.514 nan 8.310 nan 0.000 0.476 54 P HA -0.076 nan 4.420 nan 0.000 0.215 54 P C 1.706 179.062 177.300 0.093 0.000 1.157 54 P CA 1.412 64.588 63.100 0.126 0.000 0.874 54 P CB -0.448 31.341 31.700 0.148 0.000 0.790 55 G N -1.719 107.165 108.800 0.141 0.000 2.408 55 G HA2 -0.222 3.739 3.960 0.001 0.000 0.217 55 G HA3 -0.222 3.739 3.960 0.001 0.000 0.217 55 G C 1.232 176.293 174.900 0.268 0.000 1.150 55 G CA 0.313 45.504 45.100 0.152 0.000 0.776 55 G HN 0.166 nan 8.290 nan 0.000 0.542 56 F N -0.569 119.577 119.950 0.327 0.000 2.186 56 F HA 0.078 4.607 4.527 0.002 0.000 0.299 56 F C 2.414 178.251 175.800 0.062 0.000 1.090 56 F CA 0.813 59.002 58.000 0.316 0.000 1.307 56 F CB -0.262 38.908 39.000 0.283 0.000 1.019 56 F HN 0.237 nan 8.300 nan 0.000 0.489 57 W N 1.866 123.210 121.300 0.074 0.000 2.335 57 W HA -0.250 4.411 4.660 0.002 0.000 0.311 57 W C 2.537 178.934 176.519 -0.203 0.000 1.213 57 W CA 1.882 59.172 57.345 -0.092 0.000 1.274 57 W CB -0.552 28.869 29.460 -0.064 0.000 1.148 57 W HN 0.009 nan 8.180 nan 0.000 0.498 58 R N 0.540 120.874 120.500 -0.276 0.000 2.096 58 R HA -0.110 4.231 4.340 0.001 0.000 0.235 58 R C 2.502 178.583 176.300 -0.365 0.000 1.127 58 R CA 2.058 57.857 56.100 -0.502 0.000 0.968 58 R CB -1.027 28.826 30.300 -0.745 0.000 0.861 58 R HN 0.218 nan 8.270 nan 0.000 0.440 59 G N 0.954 109.718 108.800 -0.060 0.000 2.421 59 G HA2 -0.298 3.663 3.960 0.001 0.000 0.216 59 G HA3 -0.298 3.663 3.960 0.001 0.000 0.216 59 G C 1.379 175.986 174.900 -0.489 0.000 1.171 59 G CA 0.789 45.989 45.100 0.167 0.000 0.775 59 G HN 0.322 nan 8.290 nan 0.000 0.543 60 K N 0.481 120.199 120.400 -1.137 0.000 2.026 60 K HA -0.065 4.256 4.320 0.001 0.000 0.208 60 K C 2.480 178.638 176.600 -0.737 0.000 1.048 60 K CA 1.305 56.775 56.287 -1.362 0.000 0.929 60 K CB -0.186 31.588 32.500 -1.210 0.000 0.713 60 K HN 0.185 nan 8.250 nan 0.000 0.439 61 K N -0.414 119.518 120.400 -0.780 0.000 2.097 61 K HA -0.089 4.232 4.320 0.001 0.000 0.206 61 K C 1.992 178.319 176.600 -0.454 0.000 1.049 61 K CA 1.824 57.721 56.287 -0.650 0.000 0.933 61 K CB 0.022 32.051 32.500 -0.786 0.000 0.717 61 K HN 0.210 nan 8.250 nan 0.000 0.442 62 T N -0.150 114.129 114.554 -0.459 0.000 2.894 62 T HA 0.007 4.358 4.350 0.001 0.000 0.258 62 T C 1.246 175.601 174.700 -0.574 0.000 1.043 62 T CA 0.977 62.750 62.100 -0.545 0.000 1.141 62 T CB -0.029 68.421 68.868 -0.697 0.000 0.873 62 T HN 0.074 nan 8.240 nan 0.000 0.449 63 F N 1.253 121.126 119.950 -0.128 0.000 2.694 63 F HA 0.307 4.834 4.527 0.000 0.000 0.292 63 F C 1.204 176.967 175.800 -0.061 0.000 1.121 63 F CA -0.318 57.649 58.000 -0.055 0.000 1.352 63 F CB 0.578 39.587 39.000 0.016 0.000 1.107 63 F HN 0.066 nan 8.300 nan 0.000 0.597 64 S N -0.911 114.794 115.700 0.008 0.000 2.787 64 S HA 0.241 4.712 4.470 0.001 0.000 0.140 64 S C -2.393 172.146 174.600 -0.102 0.000 1.240 64 S CA -0.828 57.372 58.200 0.000 0.000 1.163 64 S CB 0.302 63.569 63.200 0.112 0.000 1.652 64 S HN -0.167 nan 8.310 nan 0.000 0.443 65 P HA -0.109 nan 4.420 nan 0.000 0.218 65 P C 0.581 177.819 177.300 -0.104 0.000 1.146 65 P CA 1.411 64.404 63.100 -0.179 0.000 0.813 65 P CB 0.031 31.635 31.700 -0.160 0.000 0.778 66 E N -0.636 119.534 120.200 -0.051 0.000 2.548 66 E HA 0.167 4.517 4.350 0.001 0.000 0.206 66 E C 0.538 177.146 176.600 0.013 0.000 1.005 66 E CA -0.049 56.342 56.400 -0.016 0.000 0.951 66 E CB 0.490 30.185 29.700 -0.010 0.000 1.035 66 E HN 0.291 nan 8.360 nan 0.000 0.470 67 S N -0.572 115.144 115.700 0.026 0.000 2.757 67 S HA 0.257 4.727 4.470 0.001 0.000 0.285 67 S C -0.106 174.569 174.600 0.124 0.000 1.196 67 S CA -0.847 57.391 58.200 0.064 0.000 0.856 67 S CB 1.175 64.411 63.200 0.061 0.000 1.212 67 S HN -0.094 nan 8.310 nan 0.000 0.516 68 E N 0.465 120.746 120.200 0.135 0.000 2.419 68 E HA 0.177 4.528 4.350 0.001 0.000 0.190 68 E C -0.096 176.555 176.600 0.086 0.000 1.040 68 E CA 0.030 56.532 56.400 0.170 0.000 0.900 68 E CB -0.173 29.584 29.700 0.095 0.000 1.054 68 E HN 0.522 nan 8.360 nan 0.000 0.462 69 D N 0.477 120.944 120.400 0.112 0.000 2.218 69 D HA -0.171 4.469 4.640 0.001 0.000 0.204 69 D C 1.828 178.148 176.300 0.033 0.000 0.976 69 D CA 0.708 54.746 54.000 0.064 0.000 0.853 69 D CB -0.287 40.558 40.800 0.075 0.000 0.939 69 D HN 0.500 nan 8.370 nan 0.000 0.481 70 Y N 0.181 120.420 120.300 -0.101 0.000 2.241 70 Y HA -0.127 4.423 4.550 0.001 0.000 0.286 70 Y C 1.874 177.585 175.900 -0.314 0.000 1.166 70 Y CA 0.816 58.769 58.100 -0.244 0.000 1.203 70 Y CB -0.818 37.406 38.460 -0.393 0.000 0.977 70 Y HN -0.083 nan 8.280 nan 0.000 0.529 71 L N 0.552 121.275 121.223 -0.835 0.000 2.551 71 L HA -0.029 4.312 4.340 0.001 0.000 0.228 71 L C 1.488 178.496 176.870 0.230 0.000 1.153 71 L CA 1.097 55.676 54.840 -0.434 0.000 0.851 71 L CB -0.291 41.528 42.059 -0.400 0.000 0.959 71 L HN 0.250 nan 8.230 nan 0.000 0.451 72 K N -0.713 119.750 120.400 0.105 0.000 2.414 72 K HA 0.113 4.433 4.320 0.001 0.000 0.204 72 K C 0.222 176.919 176.600 0.161 0.000 1.026 72 K CA -0.201 56.192 56.287 0.177 0.000 1.108 72 K CB 0.274 32.826 32.500 0.087 0.000 0.855 72 K HN 0.007 nan 8.250 nan 0.000 0.517 73 N N 1.847 120.621 118.700 0.124 0.000 2.457 73 N HA 0.139 4.880 4.740 0.001 0.000 0.250 73 N C -2.191 173.352 175.510 0.055 0.000 0.982 73 N CA -2.292 50.772 53.050 0.024 0.000 0.941 73 N CB 1.546 39.969 38.487 -0.107 0.000 1.120 73 N HN -0.187 nan 8.380 nan 0.000 0.505 74 P HA -0.120 nan 4.420 nan 0.000 0.219 74 P C 1.298 178.546 177.300 -0.087 0.000 1.146 74 P CA 0.720 63.856 63.100 0.061 0.000 0.808 74 P CB 0.477 32.184 31.700 0.012 0.000 0.779 75 V N -0.882 118.908 119.914 -0.206 0.000 2.427 75 V HA -0.211 3.910 4.120 0.001 0.000 0.248 75 V C 2.193 177.939 176.094 -0.581 0.000 1.051 75 V CA 1.534 63.648 62.300 -0.310 0.000 1.048 75 V CB -1.376 30.313 31.823 -0.223 0.000 0.666 75 V HN 0.033 nan 8.190 nan 0.000 0.456 76 F N 0.274 119.611 119.950 -1.021 0.000 2.102 76 F HA -0.159 4.369 4.527 0.001 0.000 0.298 76 F C 2.026 177.440 175.800 -0.642 0.000 1.105 76 F CA 1.363 58.747 58.000 -1.027 0.000 1.239 76 F CB -0.593 37.840 39.000 -0.945 0.000 0.991 76 F HN 0.157 nan 8.300 nan 0.000 0.474 77 W N 0.980 121.855 121.300 -0.709 0.000 2.374 77 W HA -0.129 4.532 4.660 0.001 0.000 0.288 77 W C 2.613 178.780 176.519 -0.587 0.000 1.218 77 W CA 1.071 57.987 57.345 -0.715 0.000 1.245 77 W CB -0.417 28.849 29.460 -0.325 0.000 1.126 77 W HN 0.087 nan 8.180 nan 0.000 0.545 78 E N 1.130 121.166 120.200 -0.273 0.000 2.077 78 E HA -0.209 4.141 4.350 0.001 0.000 0.193 78 E C 1.898 178.251 176.600 -0.412 0.000 0.989 78 E CA 1.232 57.473 56.400 -0.266 0.000 0.800 78 E CB 0.016 29.594 29.700 -0.202 0.000 0.746 78 E HN 0.089 nan 8.360 nan 0.000 0.452 79 K N 0.307 120.315 120.400 -0.653 0.000 2.025 79 K HA -0.104 4.217 4.320 0.001 0.000 0.207 79 K C 2.106 178.067 176.600 -1.065 0.000 1.049 79 K CA 0.964 56.633 56.287 -1.030 0.000 0.933 79 K CB -0.643 30.874 32.500 -1.639 0.000 0.714 79 K HN 0.166 nan 8.250 nan 0.000 0.438 80 M N 1.816 120.813 119.600 -1.005 0.000 2.117 80 M HA -0.109 4.371 4.480 0.001 0.000 0.262 80 M C 0.842 177.001 176.300 -0.236 0.000 1.065 80 M CA 1.644 56.571 55.300 -0.622 0.000 1.114 80 M CB -0.278 31.689 32.600 -1.055 0.000 1.361 80 M HN 0.026 nan 8.290 nan 0.000 0.408 81 N N -0.287 118.299 118.700 -0.190 0.000 2.336 81 N HA 0.096 4.837 4.740 0.001 0.000 0.189 81 N C 0.001 175.484 175.510 -0.044 0.000 1.113 81 N CA 0.355 53.392 53.050 -0.020 0.000 0.858 81 N CB -0.026 38.482 38.487 0.034 0.000 0.970 81 N HN 0.459 nan 8.380 nan 0.000 0.471 82 N N -0.645 117.983 118.700 -0.120 0.000 2.365 82 N HA 0.231 4.972 4.740 0.001 0.000 0.257 82 N C 0.538 176.014 175.510 -0.056 0.000 1.287 82 N CA 0.165 53.163 53.050 -0.087 0.000 0.882 82 N CB 1.805 40.222 38.487 -0.117 0.000 1.250 82 N HN 0.246 nan 8.380 nan 0.000 0.507 83 G N -0.638 108.159 108.800 -0.004 0.000 3.743 83 G HA2 -0.111 3.850 3.960 0.001 0.000 0.220 83 G HA3 -0.111 3.850 3.960 0.001 0.000 0.220 83 G C 0.330 175.420 174.900 0.316 0.000 0.914 83 G CA -0.402 44.765 45.100 0.111 0.000 0.851 83 G HN 0.162 nan 8.290 nan 0.000 0.573 84 W N 2.460 123.812 121.300 0.087 0.000 2.699 84 W HA 0.272 4.932 4.660 0.000 0.000 0.249 84 W C 1.214 177.858 176.519 0.209 0.000 1.280 84 W CA 0.503 57.962 57.345 0.190 0.000 1.345 84 W CB -0.073 29.434 29.460 0.079 0.000 1.128 84 W HN 0.192 nan 8.180 nan 0.000 0.642 85 D N 0.136 120.720 120.400 0.308 0.000 2.371 85 D HA -0.110 4.530 4.640 0.001 0.000 0.221 85 D C 1.577 177.952 176.300 0.125 0.000 0.986 85 D CA 0.705 54.830 54.000 0.207 0.000 0.899 85 D CB 0.045 40.926 40.800 0.134 0.000 0.902 85 D HN 0.172 nan 8.370 nan 0.000 0.530 86 E N -0.119 120.133 120.200 0.087 0.000 2.265 86 E HA -0.126 4.225 4.350 0.001 0.000 0.196 86 E C 1.224 177.677 176.600 -0.244 0.000 0.996 86 E CA 0.538 56.864 56.400 -0.124 0.000 0.832 86 E CB -0.181 29.374 29.700 -0.241 0.000 0.756 86 E HN 0.431 nan 8.360 nan 0.000 0.491 87 F N 0.206 120.200 119.950 0.075 0.000 2.727 87 F HA 0.142 4.669 4.527 0.000 0.000 0.302 87 F C 0.893 176.755 175.800 0.104 0.000 1.097 87 F CA -0.092 57.946 58.000 0.064 0.000 1.330 87 F CB 0.453 39.469 39.000 0.027 0.000 1.084 87 F HN -0.321 nan 8.300 nan 0.000 0.578 88 S N 0.979 116.825 115.700 0.243 0.000 2.562 88 S HA 0.471 4.942 4.470 0.001 0.000 0.275 88 S C -0.054 174.665 174.600 0.198 0.000 1.281 88 S CA -0.349 57.994 58.200 0.239 0.000 1.045 88 S CB 0.941 64.266 63.200 0.208 0.000 0.962 88 S HN -0.002 nan 8.310 nan 0.000 0.503 89 I N 4.339 125.077 120.570 0.280 0.000 2.312 89 I HA 0.294 4.465 4.170 0.001 0.000 0.290 89 I C -2.347 173.880 176.117 0.184 0.000 1.008 89 I CA -2.441 58.979 61.300 0.200 0.000 1.226 89 I CB 1.334 39.461 38.000 0.211 0.000 1.371 89 I HN 0.315 nan 8.210 nan 0.000 0.468 90 P HA 0.074 nan 4.420 nan 0.000 0.268 90 P C -0.941 176.474 177.300 0.192 0.000 1.205 90 P CA -0.182 62.967 63.100 0.082 0.000 0.771 90 P CB 0.443 31.939 31.700 -0.341 0.000 0.858 91 K N 2.377 122.962 120.400 0.308 0.000 2.205 91 K HA 0.130 4.451 4.320 0.001 0.000 0.279 91 K C 1.132 177.863 176.600 0.218 0.000 1.027 91 K CA -0.283 56.142 56.287 0.230 0.000 0.932 91 K CB 0.869 33.486 32.500 0.196 0.000 1.032 91 K HN 0.433 nan 8.250 nan 0.000 0.466 92 E N 1.034 121.332 120.200 0.165 0.000 2.110 92 E HA -0.188 4.162 4.350 0.001 0.000 0.193 92 E C 1.733 178.376 176.600 0.070 0.000 0.988 92 E CA 0.881 57.365 56.400 0.139 0.000 0.804 92 E CB 0.097 29.905 29.700 0.180 0.000 0.745 92 E HN 0.418 nan 8.360 nan 0.000 0.458 93 V N 1.023 120.934 119.914 -0.004 0.000 2.407 93 V HA -0.261 3.860 4.120 0.001 0.000 0.248 93 V C 2.099 178.175 176.094 -0.029 0.000 1.055 93 V CA 2.131 64.406 62.300 -0.042 0.000 1.049 93 V CB -0.278 31.500 31.823 -0.077 0.000 0.662 93 V HN 0.322 nan 8.190 nan 0.000 0.455 94 A N -0.085 122.729 122.820 -0.011 0.000 1.930 94 A HA -0.152 4.169 4.320 0.001 0.000 0.217 94 A C 2.270 179.760 177.584 -0.157 0.000 1.175 94 A CA 1.552 53.487 52.037 -0.170 0.000 0.627 94 A CB -0.537 18.298 19.000 -0.275 0.000 0.815 94 A HN 0.596 nan 8.150 nan 0.000 0.443 95 R N -0.474 120.116 120.500 0.150 0.000 2.083 95 R HA -0.196 4.145 4.340 0.001 0.000 0.237 95 R C 2.439 178.798 176.300 0.098 0.000 1.137 95 R CA 1.926 58.173 56.100 0.244 0.000 0.951 95 R CB -0.408 30.051 30.300 0.265 0.000 0.851 95 R HN 0.680 nan 8.270 nan 0.000 0.434 96 Q N 0.457 120.289 119.800 0.053 0.000 2.079 96 Q HA -0.098 4.243 4.340 0.001 0.000 0.200 96 Q C 2.249 178.248 176.000 -0.003 0.000 0.974 96 Q CA 1.210 57.028 55.803 0.024 0.000 0.840 96 Q CB -0.084 28.660 28.738 0.010 0.000 0.898 96 Q HN 0.324 nan 8.270 nan 0.000 0.430 97 L N 0.002 121.207 121.223 -0.029 0.000 2.027 97 L HA -0.176 4.165 4.340 0.001 0.000 0.206 97 L C 2.270 179.211 176.870 0.118 0.000 1.074 97 L CA 1.001 55.842 54.840 0.001 0.000 0.745 97 L CB -0.317 41.699 42.059 -0.072 0.000 0.898 97 L HN 0.253 nan 8.230 nan 0.000 0.433 98 I N -0.297 120.264 120.570 -0.015 0.000 2.252 98 I HA -0.280 3.891 4.170 0.001 0.000 0.245 98 I C 2.080 178.242 176.117 0.075 0.000 1.102 98 I CA 1.102 62.388 61.300 -0.024 0.000 1.385 98 I CB -0.363 37.468 38.000 -0.282 0.000 1.064 98 I HN 0.242 nan 8.210 nan 0.000 0.414 99 D N 0.882 121.322 120.400 0.065 0.000 2.133 99 D HA -0.235 4.406 4.640 0.001 0.000 0.195 99 D C 2.103 178.430 176.300 0.046 0.000 0.997 99 D CA 1.793 55.837 54.000 0.072 0.000 0.840 99 D CB -0.262 40.579 40.800 0.069 0.000 0.947 99 D HN 0.416 nan 8.370 nan 0.000 0.452 100 M N -0.978 118.626 119.600 0.006 0.000 2.254 100 M HA -0.006 4.474 4.480 0.001 0.000 0.265 100 M C 1.694 177.947 176.300 -0.079 0.000 1.066 100 M CA 1.536 56.801 55.300 -0.058 0.000 1.123 100 M CB -0.445 32.084 32.600 -0.118 0.000 1.388 100 M HN -0.057 nan 8.290 nan 0.000 0.425 101 H N 0.287 119.405 119.070 0.079 0.000 2.395 101 H HA 0.054 4.610 4.556 0.001 0.000 0.299 101 H C 2.353 177.723 175.328 0.068 0.000 1.070 101 H CA 1.865 57.969 56.048 0.093 0.000 1.356 101 H CB -0.255 29.598 29.762 0.152 0.000 1.401 101 H HN 0.351 nan 8.280 nan 0.000 0.524 102 V N 0.883 120.895 119.914 0.162 0.000 2.343 102 V HA -0.238 3.883 4.120 0.001 0.000 0.247 102 V C 2.679 178.819 176.094 0.077 0.000 1.051 102 V CA 1.705 64.068 62.300 0.106 0.000 1.036 102 V CB -0.427 31.451 31.823 0.092 0.000 0.654 102 V HN 0.254 nan 8.190 nan 0.000 0.451 103 R N -0.090 120.446 120.500 0.059 0.000 2.105 103 R HA -0.134 4.207 4.340 0.001 0.000 0.239 103 R C 2.407 178.731 176.300 0.040 0.000 1.135 103 R CA 1.489 57.612 56.100 0.039 0.000 0.967 103 R CB -0.166 30.146 30.300 0.021 0.000 0.861 103 R HN 0.420 nan 8.270 nan 0.000 0.442 104 R N -0.981 119.550 120.500 0.050 0.000 2.316 104 R HA 0.022 4.363 4.340 0.001 0.000 0.202 104 R C 0.936 177.278 176.300 0.071 0.000 1.029 104 R CA 0.666 56.802 56.100 0.059 0.000 1.018 104 R CB 0.198 30.546 30.300 0.079 0.000 0.888 104 R HN 0.506 nan 8.270 nan 0.000 0.471 105 G N 1.652 110.496 108.800 0.073 0.000 2.160 105 G HA2 -0.238 3.723 3.960 0.001 0.000 0.251 105 G HA3 -0.238 3.723 3.960 0.001 0.000 0.251 105 G C -0.441 174.505 174.900 0.077 0.000 1.008 105 G CA 0.183 45.323 45.100 0.066 0.000 0.724 105 G HN 0.276 nan 8.290 nan 0.000 0.514 106 D N 0.405 120.872 120.400 0.111 0.000 2.357 106 D HA 0.560 5.201 4.640 0.001 0.000 0.242 106 D C 0.830 177.170 176.300 0.066 0.000 1.153 106 D CA 0.776 54.844 54.000 0.115 0.000 0.918 106 D CB 1.127 42.039 40.800 0.188 0.000 1.181 106 D HN 0.652 nan 8.370 nan 0.000 0.435 107 A N 1.801 124.653 122.820 0.053 0.000 2.328 107 A HA 0.456 4.777 4.320 0.001 0.000 0.284 107 A C 0.076 177.608 177.584 -0.086 0.000 1.160 107 A CA -0.480 51.537 52.037 -0.033 0.000 0.818 107 A CB 0.181 19.214 19.000 0.055 0.000 1.087 107 A HN 0.484 nan 8.150 nan 0.000 0.504 108 I N 2.797 123.216 120.570 -0.251 0.000 2.330 108 I HA 0.340 4.511 4.170 0.001 0.000 0.289 108 I C -1.127 174.684 176.117 -0.511 0.000 1.001 108 I CA -0.045 61.108 61.300 -0.246 0.000 1.193 108 I CB 0.866 38.765 38.000 -0.168 0.000 1.345 108 I HN 0.521 nan 8.210 nan 0.000 0.461 109 F N 5.512 125.342 119.950 -0.200 0.000 2.492 109 F HA 0.549 5.077 4.527 0.001 0.000 0.327 109 F C -0.302 175.286 175.800 -0.354 0.000 1.079 109 F CA -0.592 57.310 58.000 -0.164 0.000 0.967 109 F CB 1.615 40.585 39.000 -0.049 0.000 1.169 109 F HN 0.167 nan 8.300 nan 0.000 0.472 110 F N 1.689 121.789 119.950 0.250 0.000 2.482 110 F HA 0.672 5.200 4.527 0.002 0.000 0.331 110 F C -0.633 175.222 175.800 0.092 0.000 1.115 110 F CA -1.099 57.005 58.000 0.173 0.000 0.955 110 F CB 1.794 40.820 39.000 0.044 0.000 1.136 110 F HN -0.015 nan 8.300 nan 0.000 0.452 111 V N 2.227 122.323 119.914 0.302 0.000 2.483 111 V HA 0.595 4.716 4.120 0.001 0.000 0.297 111 V C -0.320 175.843 176.094 0.116 0.000 1.027 111 V CA -0.537 61.834 62.300 0.118 0.000 0.855 111 V CB 1.827 33.726 31.823 0.127 0.000 0.995 111 V HN 0.819 nan 8.190 nan 0.000 0.424 112 T N 2.530 117.035 114.554 -0.082 0.000 2.907 112 T HA 0.615 4.966 4.350 0.001 0.000 0.292 112 T C 0.936 175.602 174.700 -0.056 0.000 1.043 112 T CA 0.347 62.403 62.100 -0.073 0.000 1.003 112 T CB 1.888 70.611 68.868 -0.241 0.000 1.084 112 T HN 0.818 nan 8.240 nan 0.000 0.483 113 G N 2.014 110.829 108.800 0.025 0.000 3.088 113 G HA2 0.156 4.117 3.960 0.001 0.000 0.217 113 G HA3 0.156 4.117 3.960 0.001 0.000 0.217 113 G C 0.576 175.467 174.900 -0.016 0.000 1.159 113 G CA -0.286 44.833 45.100 0.030 0.000 0.760 113 G HN 0.661 nan 8.290 nan 0.000 0.550 114 R N 0.962 121.453 120.500 -0.016 0.000 2.697 114 R HA 0.160 4.501 4.340 0.001 0.000 0.265 114 R C 0.131 176.167 176.300 -0.439 0.000 1.009 114 R CA 0.041 56.005 56.100 -0.226 0.000 1.099 114 R CB 0.395 30.748 30.300 0.088 0.000 0.965 114 R HN 0.105 nan 8.270 nan 0.000 0.428 115 S N 4.067 118.976 115.700 -1.319 0.000 2.549 115 S HA 0.131 4.602 4.470 0.001 0.000 0.283 115 S C -1.856 172.368 174.600 -0.627 0.000 1.320 115 S CA -0.931 56.690 58.200 -0.964 0.000 1.058 115 S CB 0.722 63.077 63.200 -1.409 0.000 0.882 115 S HN 0.454 nan 8.310 nan 0.000 0.498 116 P HA 0.288 nan 4.420 nan 0.000 0.277 116 P C -0.536 176.490 177.300 -0.456 0.000 1.240 116 P CA -0.385 62.343 63.100 -0.619 0.000 0.798 116 P CB 0.846 32.275 31.700 -0.453 0.000 0.979 117 T N -2.137 112.123 114.554 -0.491 0.000 2.864 117 T HA 0.373 4.724 4.350 0.001 0.000 0.289 117 T C 1.159 175.706 174.700 -0.254 0.000 1.082 117 T CA -0.894 61.032 62.100 -0.290 0.000 1.009 117 T CB 1.497 70.229 68.868 -0.226 0.000 1.234 117 T HN 0.191 nan 8.240 nan 0.000 0.526 118 K N 0.612 120.910 120.400 -0.170 0.000 2.032 118 K HA -0.001 4.320 4.320 0.001 0.000 0.209 118 K C 1.141 177.661 176.600 -0.132 0.000 1.048 118 K CA 1.833 58.041 56.287 -0.132 0.000 0.927 118 K CB -0.410 32.033 32.500 -0.095 0.000 0.712 118 K HN 0.868 nan 8.250 nan 0.000 0.441 119 T N -0.411 114.065 114.554 -0.131 0.000 2.907 119 T HA 0.474 4.824 4.350 0.001 0.000 0.290 119 T C -1.215 173.410 174.700 -0.125 0.000 1.066 119 T CA -1.142 60.892 62.100 -0.110 0.000 1.012 119 T CB 2.279 71.103 68.868 -0.072 0.000 1.184 119 T HN 0.161 nan 8.240 nan 0.000 0.522 120 E N -1.062 119.092 120.200 -0.076 0.000 2.343 120 E HA 0.522 4.873 4.350 0.001 0.000 0.278 120 E C -0.091 176.518 176.600 0.014 0.000 0.910 120 E CA -0.938 55.449 56.400 -0.022 0.000 0.757 120 E CB 1.344 31.065 29.700 0.036 0.000 1.218 120 E HN 0.690 nan 8.360 nan 0.000 0.435 121 T N -1.165 113.400 114.554 0.019 0.000 3.129 121 T HA 0.159 4.510 4.350 0.001 0.000 0.267 121 T C 1.128 175.840 174.700 0.020 0.000 1.018 121 T CA 0.236 62.344 62.100 0.013 0.000 0.903 121 T CB -0.135 68.733 68.868 -0.001 0.000 1.067 121 T HN 0.236 nan 8.240 nan 0.000 0.549 122 V N 1.713 121.658 119.914 0.051 0.000 2.343 122 V HA -0.157 3.964 4.120 0.001 0.000 0.247 122 V C 2.881 178.950 176.094 -0.041 0.000 1.051 122 V CA 2.036 64.351 62.300 0.025 0.000 1.036 122 V CB -1.006 30.859 31.823 0.070 0.000 0.654 122 V HN 0.524 nan 8.190 nan 0.000 0.451 123 S N -0.320 115.374 115.700 -0.010 0.000 2.370 123 S HA -0.273 4.198 4.470 0.001 0.000 0.226 123 S C 2.022 176.592 174.600 -0.051 0.000 1.033 123 S CA 2.041 60.217 58.200 -0.041 0.000 1.011 123 S CB -0.319 62.896 63.200 0.024 0.000 0.852 123 S HN 0.652 nan 8.310 nan 0.000 0.457 124 K N 0.811 121.195 120.400 -0.026 0.000 2.026 124 K HA -0.108 4.213 4.320 0.001 0.000 0.208 124 K C 2.086 178.653 176.600 -0.055 0.000 1.048 124 K CA 1.658 57.927 56.287 -0.030 0.000 0.929 124 K CB -0.422 32.067 32.500 -0.018 0.000 0.713 124 K HN 0.230 nan 8.250 nan 0.000 0.439 125 T N 1.963 116.481 114.554 -0.060 0.000 2.699 125 T HA -0.157 4.194 4.350 0.001 0.000 0.268 125 T C 1.764 176.392 174.700 -0.120 0.000 1.036 125 T CA 1.637 63.687 62.100 -0.083 0.000 1.147 125 T CB -0.172 68.663 68.868 -0.055 0.000 0.862 125 T HN 0.169 nan 8.240 nan 0.000 0.446 126 L N 0.600 121.744 121.223 -0.131 0.000 2.027 126 L HA -0.066 4.274 4.340 0.001 0.000 0.206 126 L C 3.081 179.944 176.870 -0.011 0.000 1.074 126 L CA 1.307 56.076 54.840 -0.117 0.000 0.745 126 L CB -0.722 41.023 42.059 -0.522 0.000 0.898 126 L HN 0.229 nan 8.230 nan 0.000 0.433 127 A N -0.150 122.646 122.820 -0.040 0.000 1.933 127 A HA -0.228 4.093 4.320 0.001 0.000 0.218 127 A C 1.900 179.463 177.584 -0.036 0.000 1.175 127 A CA 2.061 54.105 52.037 0.011 0.000 0.628 127 A CB -0.502 18.508 19.000 0.016 0.000 0.814 127 A HN 0.363 nan 8.150 nan 0.000 0.444 128 D N -0.048 120.300 120.400 -0.087 0.000 2.103 128 D HA -0.098 4.543 4.640 0.001 0.000 0.199 128 D C 1.672 177.784 176.300 -0.313 0.000 0.978 128 D CA 1.195 55.116 54.000 -0.131 0.000 0.829 128 D CB -0.393 40.344 40.800 -0.104 0.000 0.981 128 D HN 0.329 nan 8.370 nan 0.000 0.464 129 N N -0.208 118.259 118.700 -0.389 0.000 2.188 129 N HA -0.079 4.662 4.740 0.001 0.000 0.184 129 N C 1.160 176.087 175.510 -0.972 0.000 1.018 129 N CA 0.605 53.258 53.050 -0.663 0.000 0.858 129 N CB -0.248 37.770 38.487 -0.782 0.000 0.989 129 N HN 0.178 nan 8.380 nan 0.000 0.426 130 F N -0.503 119.197 119.950 -0.416 0.000 2.727 130 F HA 0.190 4.718 4.527 0.001 0.000 0.302 130 F C 0.049 175.721 175.800 -0.214 0.000 1.097 130 F CA -0.279 57.538 58.000 -0.304 0.000 1.330 130 F CB -0.679 38.238 39.000 -0.138 0.000 1.084 130 F HN 0.060 nan 8.300 nan 0.000 0.578 131 H N -0.679 118.448 119.070 0.095 0.000 2.756 131 H HA -0.165 4.392 4.556 0.001 0.000 0.315 131 H C -0.233 175.145 175.328 0.083 0.000 1.210 131 H CA 0.100 56.186 56.048 0.063 0.000 1.150 131 H CB -2.302 27.487 29.762 0.045 0.000 1.463 131 H HN 0.211 nan 8.280 nan 0.000 0.427 132 I N 1.561 122.216 120.570 0.141 0.000 2.312 132 I HA 0.220 4.391 4.170 0.001 0.000 0.291 132 I C -1.717 174.452 176.117 0.087 0.000 1.031 132 I CA -1.914 59.459 61.300 0.122 0.000 1.293 132 I CB 0.830 38.909 38.000 0.132 0.000 1.403 132 I HN -0.044 nan 8.210 nan 0.000 0.484 133 P HA 0.013 nan 4.420 nan 0.000 0.266 133 P C 0.624 177.947 177.300 0.037 0.000 1.195 133 P CA -0.024 63.108 63.100 0.053 0.000 0.768 133 P CB 0.905 32.633 31.700 0.046 0.000 0.838 134 A N 2.650 125.487 122.820 0.029 0.000 1.948 134 A HA -0.233 4.088 4.320 0.001 0.000 0.220 134 A C 2.266 179.855 177.584 0.008 0.000 1.177 134 A CA 2.517 54.565 52.037 0.019 0.000 0.636 134 A CB -1.758 17.252 19.000 0.018 0.000 0.815 134 A HN 0.569 nan 8.150 nan 0.000 0.449 135 T N -0.290 114.271 114.554 0.011 0.000 2.833 135 T HA -0.117 4.233 4.350 0.001 0.000 0.269 135 T C 1.585 176.278 174.700 -0.011 0.000 1.054 135 T CA 1.720 63.823 62.100 0.005 0.000 1.135 135 T CB -0.542 68.335 68.868 0.015 0.000 0.869 135 T HN 0.643 nan 8.240 nan 0.000 0.466 136 N N -0.004 118.691 118.700 -0.009 0.000 2.373 136 N HA 0.114 4.854 4.740 0.001 0.000 0.181 136 N C 0.426 175.883 175.510 -0.087 0.000 1.082 136 N CA 0.028 53.058 53.050 -0.032 0.000 0.885 136 N CB 0.104 38.596 38.487 0.007 0.000 0.977 136 N HN 0.390 nan 8.380 nan 0.000 0.462 137 M N 1.398 120.965 119.600 -0.054 0.000 2.274 137 M HA 0.226 4.707 4.480 0.001 0.000 0.344 137 M C -0.925 175.302 176.300 -0.122 0.000 1.161 137 M CA -0.077 55.197 55.300 -0.043 0.000 1.126 137 M CB 0.687 33.304 32.600 0.028 0.000 1.522 137 M HN -0.095 nan 8.290 nan 0.000 0.461 138 N N 3.369 121.988 118.700 -0.136 0.000 2.242 138 N HA 0.530 5.271 4.740 0.001 0.000 0.292 138 N C -2.864 172.660 175.510 0.022 0.000 1.125 138 N CA -1.166 51.792 53.050 -0.153 0.000 0.783 138 N CB 1.823 39.989 38.487 -0.535 0.000 1.558 138 N HN 0.411 nan 8.380 nan 0.000 0.472 139 P HA 0.060 nan 4.420 nan 0.000 0.269 139 P C -0.051 177.312 177.300 0.105 0.000 1.209 139 P CA -0.238 62.910 63.100 0.080 0.000 0.776 139 P CB 0.632 32.374 31.700 0.071 0.000 0.876 140 V N 4.033 124.010 119.914 0.104 0.000 2.694 140 V HA -0.080 4.041 4.120 0.001 0.000 0.306 140 V C 0.867 176.939 176.094 -0.037 0.000 1.054 140 V CA 0.650 62.968 62.300 0.031 0.000 1.161 140 V CB -0.429 31.324 31.823 -0.117 0.000 0.916 140 V HN 0.341 nan 8.190 nan 0.000 0.490 141 I N 5.678 126.143 120.570 -0.175 0.000 2.325 141 I HA 0.300 4.471 4.170 0.001 0.000 0.291 141 I C -0.400 175.493 176.117 -0.374 0.000 1.019 141 I CA 0.036 61.115 61.300 -0.367 0.000 1.302 141 I CB 0.621 38.215 38.000 -0.677 0.000 1.401 141 I HN 0.430 nan 8.210 nan 0.000 0.485 142 F N 5.915 125.732 119.950 -0.221 0.000 2.335 142 F HA 0.502 5.030 4.527 0.002 0.000 0.365 142 F C 0.758 176.509 175.800 -0.082 0.000 1.122 142 F CA -0.375 57.549 58.000 -0.126 0.000 1.151 142 F CB 0.778 39.709 39.000 -0.116 0.000 1.282 142 F HN 0.456 nan 8.300 nan 0.000 0.513 143 A N 2.599 125.448 122.820 0.048 0.000 2.306 143 A HA 0.958 5.278 4.320 0.001 0.000 0.330 143 A C 0.245 177.903 177.584 0.124 0.000 1.146 143 A CA 0.107 52.238 52.037 0.156 0.000 0.827 143 A CB 1.069 20.160 19.000 0.153 0.000 1.178 143 A HN 0.903 nan 8.150 nan 0.000 0.490 144 G N -0.012 108.869 108.800 0.134 0.000 2.335 144 G HA2 0.412 4.373 3.960 0.001 0.000 0.291 144 G HA3 0.412 4.373 3.960 0.001 0.000 0.291 144 G C -1.064 173.869 174.900 0.054 0.000 1.261 144 G CA 0.246 45.388 45.100 0.071 0.000 0.871 144 G HN 0.894 nan 8.290 nan 0.000 0.491 145 D N -0.371 120.046 120.400 0.030 0.000 2.462 145 D HA 0.231 4.872 4.640 0.001 0.000 0.221 145 D C 0.485 176.790 176.300 0.009 0.000 1.173 145 D CA -0.131 53.878 54.000 0.015 0.000 0.831 145 D CB 0.325 41.131 40.800 0.009 0.000 1.001 145 D HN 0.406 nan 8.370 nan 0.000 0.499 146 K N 1.426 121.833 120.400 0.011 0.000 2.126 146 K HA 0.332 4.653 4.320 0.001 0.000 0.257 146 K C -2.305 174.297 176.600 0.004 0.000 1.007 146 K CA -1.771 54.517 56.287 0.001 0.000 0.928 146 K CB 0.330 32.824 32.500 -0.010 0.000 1.013 146 K HN 0.037 nan 8.250 nan 0.000 0.473 147 P HA -0.022 nan 4.420 nan 0.000 0.267 147 P C 0.359 177.661 177.300 0.002 0.000 1.205 147 P CA 0.454 63.552 63.100 -0.003 0.000 0.765 147 P CB 0.595 32.291 31.700 -0.007 0.000 0.828 148 G N 1.536 110.341 108.800 0.008 0.000 2.157 148 G HA2 -0.189 3.772 3.960 0.001 0.000 0.239 148 G HA3 -0.189 3.772 3.960 0.001 0.000 0.239 148 G C -0.082 174.853 174.900 0.059 0.000 0.982 148 G CA -0.284 44.829 45.100 0.023 0.000 0.650 148 G HN 0.618 nan 8.290 nan 0.000 0.527 149 Q N -0.502 119.334 119.800 0.061 0.000 2.399 149 Q HA 0.577 4.917 4.340 0.001 0.000 0.276 149 Q C -0.413 175.635 176.000 0.080 0.000 1.098 149 Q CA -0.774 55.105 55.803 0.126 0.000 0.827 149 Q CB 1.440 30.246 28.738 0.113 0.000 1.386 149 Q HN 0.403 nan 8.270 nan 0.000 0.443 150 N N -0.168 118.618 118.700 0.143 0.000 2.384 150 N HA 0.365 5.105 4.740 0.001 0.000 0.301 150 N C -0.671 174.886 175.510 0.079 0.000 1.133 150 N CA -0.539 52.456 53.050 -0.090 0.000 0.853 150 N CB 1.533 39.630 38.487 -0.652 0.000 1.241 150 N HN 0.546 nan 8.380 nan 0.000 0.502 151 T N -2.070 112.473 114.554 -0.019 0.000 2.788 151 T HA 0.100 4.451 4.350 0.001 0.000 0.287 151 T C 1.180 175.942 174.700 0.103 0.000 1.007 151 T CA -0.354 61.770 62.100 0.040 0.000 1.005 151 T CB 1.156 70.009 68.868 -0.026 0.000 1.012 151 T HN 0.541 nan 8.240 nan 0.000 0.530 152 K N 0.514 120.955 120.400 0.068 0.000 2.032 152 K HA -0.148 4.173 4.320 0.001 0.000 0.209 152 K C 2.481 179.022 176.600 -0.098 0.000 1.048 152 K CA 1.789 58.077 56.287 0.003 0.000 0.927 152 K CB -0.624 31.824 32.500 -0.086 0.000 0.712 152 K HN 0.590 nan 8.250 nan 0.000 0.441 153 S N 0.958 116.582 115.700 -0.127 0.000 2.370 153 S HA -0.205 4.265 4.470 0.001 0.000 0.226 153 S C 1.887 176.394 174.600 -0.154 0.000 1.033 153 S CA 1.582 59.686 58.200 -0.161 0.000 1.011 153 S CB -0.276 62.843 63.200 -0.136 0.000 0.852 153 S HN 0.420 nan 8.310 nan 0.000 0.457 154 Q N -0.452 119.253 119.800 -0.159 0.000 2.084 154 Q HA -0.120 4.221 4.340 0.001 0.000 0.202 154 Q C 1.952 177.781 176.000 -0.285 0.000 0.978 154 Q CA 1.469 57.123 55.803 -0.249 0.000 0.844 154 Q CB -0.260 28.281 28.738 -0.329 0.000 0.898 154 Q HN 0.646 nan 8.270 nan 0.000 0.426 155 W N 0.923 122.121 121.300 -0.169 0.000 2.358 155 W HA -0.121 4.540 4.660 0.001 0.000 0.303 155 W C 1.914 178.271 176.519 -0.270 0.000 1.208 155 W CA 0.496 57.723 57.345 -0.196 0.000 1.274 155 W CB -0.145 29.212 29.460 -0.172 0.000 1.138 155 W HN 0.096 nan 8.180 nan 0.000 0.515 156 L N -0.016 121.156 121.223 -0.085 0.000 2.042 156 L HA -0.292 4.048 4.340 0.001 0.000 0.210 156 L C 2.466 179.235 176.870 -0.169 0.000 1.076 156 L CA 1.447 56.168 54.840 -0.198 0.000 0.749 156 L CB -1.119 40.769 42.059 -0.286 0.000 0.893 156 L HN 0.147 nan 8.230 nan 0.000 0.432 157 Q N -0.108 119.599 119.800 -0.156 0.000 2.020 157 Q HA -0.212 4.129 4.340 0.001 0.000 0.202 157 Q C 1.919 177.836 176.000 -0.138 0.000 0.982 157 Q CA 1.674 57.392 55.803 -0.142 0.000 0.838 157 Q CB -0.195 28.456 28.738 -0.145 0.000 0.899 157 Q HN 0.452 nan 8.270 nan 0.000 0.423 158 D N 0.633 120.939 120.400 -0.157 0.000 2.133 158 D HA -0.142 4.499 4.640 0.001 0.000 0.195 158 D C 1.398 177.637 176.300 -0.101 0.000 0.997 158 D CA 1.201 55.116 54.000 -0.143 0.000 0.840 158 D CB -0.038 40.627 40.800 -0.225 0.000 0.947 158 D HN 0.038 nan 8.370 nan 0.000 0.452 159 K N 0.429 120.740 120.400 -0.148 0.000 2.404 159 K HA 0.026 4.347 4.320 0.001 0.000 0.194 159 K C 0.230 176.697 176.600 -0.222 0.000 1.023 159 K CA -0.231 55.886 56.287 -0.284 0.000 1.094 159 K CB -0.280 31.758 32.500 -0.771 0.000 0.841 159 K HN -0.002 nan 8.250 nan 0.000 0.523 160 N N 1.316 119.927 118.700 -0.148 0.000 2.725 160 N HA -0.210 4.530 4.740 0.001 0.000 0.251 160 N C -0.934 174.515 175.510 -0.101 0.000 1.031 160 N CA 0.239 53.229 53.050 -0.101 0.000 0.720 160 N CB -1.638 36.817 38.487 -0.054 0.000 0.930 160 N HN 0.259 nan 8.380 nan 0.000 0.543 161 I N 0.813 121.295 120.570 -0.147 0.000 2.452 161 I HA 0.056 4.227 4.170 0.001 0.000 0.287 161 I C 1.603 177.662 176.117 -0.097 0.000 1.079 161 I CA -0.454 60.775 61.300 -0.119 0.000 1.387 161 I CB 0.770 38.678 38.000 -0.153 0.000 1.404 161 I HN 0.105 nan 8.210 nan 0.000 0.522 162 R N 5.902 126.355 120.500 -0.077 0.000 2.189 162 R HA 0.371 4.712 4.340 0.001 0.000 0.203 162 R C 0.034 176.266 176.300 -0.113 0.000 1.012 162 R CA 0.628 56.682 56.100 -0.077 0.000 1.015 162 R CB -0.117 30.156 30.300 -0.046 0.000 0.938 162 R HN 0.485 nan 8.270 nan 0.000 0.472 163 I N 0.291 120.762 120.570 -0.165 0.000 2.533 163 I HA 0.290 4.461 4.170 0.001 0.000 0.290 163 I C -1.266 174.640 176.117 -0.352 0.000 1.056 163 I CA -1.000 60.115 61.300 -0.308 0.000 1.057 163 I CB 2.396 40.153 38.000 -0.405 0.000 1.240 163 I HN -0.227 nan 8.210 nan 0.000 0.423 164 F N 6.705 126.320 119.950 -0.559 0.000 2.507 164 F HA 0.541 5.069 4.527 0.001 0.000 0.328 164 F C -1.265 174.204 175.800 -0.550 0.000 1.136 164 F CA -0.765 56.943 58.000 -0.487 0.000 0.930 164 F CB 1.012 39.854 39.000 -0.264 0.000 1.166 164 F HN 0.204 nan 8.300 nan 0.000 0.436 165 Y N 3.796 123.549 120.300 -0.912 0.000 2.320 165 Y HA 0.692 5.243 4.550 0.001 0.000 0.334 165 Y C 0.708 176.172 175.900 -0.727 0.000 1.055 165 Y CA -0.418 57.279 58.100 -0.671 0.000 1.143 165 Y CB 1.617 39.708 38.460 -0.614 0.000 1.193 165 Y HN 0.773 nan 8.280 nan 0.000 0.477 166 G N 1.097 109.781 108.800 -0.193 0.000 2.576 166 G HA2 0.223 4.183 3.960 0.001 0.000 0.290 166 G HA3 0.223 4.183 3.960 0.001 0.000 0.290 166 G C -0.772 174.151 174.900 0.040 0.000 1.442 166 G CA -0.690 44.353 45.100 -0.095 0.000 0.792 166 G HN 0.530 nan 8.290 nan 0.000 0.491 167 D N -1.093 119.357 120.400 0.083 0.000 2.392 167 D HA 0.113 4.754 4.640 0.001 0.000 0.206 167 D C 0.745 177.101 176.300 0.094 0.000 1.046 167 D CA 0.253 54.310 54.000 0.095 0.000 0.865 167 D CB 0.528 41.395 40.800 0.111 0.000 0.969 167 D HN 0.172 nan 8.370 nan 0.000 0.509 168 S N 0.649 116.419 115.700 0.118 0.000 2.654 168 S HA 0.150 4.621 4.470 0.001 0.000 0.283 168 S C 0.357 175.048 174.600 0.152 0.000 1.180 168 S CA -0.620 57.651 58.200 0.120 0.000 1.021 168 S CB 2.099 65.391 63.200 0.153 0.000 1.018 168 S HN -0.073 nan 8.310 nan 0.000 0.532 169 D N 2.187 122.695 120.400 0.180 0.000 2.133 169 D HA -0.158 4.482 4.640 0.001 0.000 0.195 169 D C 1.680 178.061 176.300 0.134 0.000 0.997 169 D CA 1.615 55.800 54.000 0.310 0.000 0.840 169 D CB -0.400 40.620 40.800 0.368 0.000 0.947 169 D HN 0.717 nan 8.370 nan 0.000 0.452 170 N N 0.247 119.012 118.700 0.109 0.000 2.459 170 N HA -0.123 4.618 4.740 0.001 0.000 0.181 170 N C 0.925 176.472 175.510 0.062 0.000 1.046 170 N CA 0.958 54.038 53.050 0.052 0.000 0.904 170 N CB -0.098 38.435 38.487 0.076 0.000 0.964 170 N HN 0.059 nan 8.380 nan 0.000 0.444 171 D N 0.634 121.123 120.400 0.148 0.000 2.117 171 D HA -0.060 4.581 4.640 0.001 0.000 0.198 171 D C 1.786 178.201 176.300 0.192 0.000 0.982 171 D CA 0.749 54.921 54.000 0.288 0.000 0.828 171 D CB 0.004 40.992 40.800 0.313 0.000 0.967 171 D HN 0.252 nan 8.370 nan 0.000 0.464 172 I N 1.507 122.109 120.570 0.053 0.000 2.286 172 I HA -0.166 4.004 4.170 0.001 0.000 0.245 172 I C 2.631 178.603 176.117 -0.243 0.000 1.104 172 I CA 1.228 62.491 61.300 -0.061 0.000 1.397 172 I CB -1.614 36.367 38.000 -0.031 0.000 1.072 172 I HN 0.070 nan 8.210 nan 0.000 0.417 173 T N -0.627 113.701 114.554 -0.378 0.000 2.951 173 T HA 0.035 4.386 4.350 0.001 0.000 0.268 173 T C 2.051 176.614 174.700 -0.227 0.000 1.073 173 T CA 0.937 62.789 62.100 -0.414 0.000 1.134 173 T CB -0.403 68.197 68.868 -0.446 0.000 0.884 173 T HN 0.242 nan 8.240 nan 0.000 0.479 174 A N 2.048 124.770 122.820 -0.164 0.000 1.877 174 A HA 0.284 4.605 4.320 0.001 0.000 0.216 174 A C 2.850 180.317 177.584 -0.194 0.000 1.186 174 A CA 1.935 53.866 52.037 -0.176 0.000 0.620 174 A CB -1.469 17.402 19.000 -0.216 0.000 0.822 174 A HN 0.744 nan 8.150 nan 0.000 0.443 175 A N -0.446 122.279 122.820 -0.158 0.000 1.877 175 A HA -0.190 4.131 4.320 0.001 0.000 0.216 175 A C 2.282 179.789 177.584 -0.128 0.000 1.186 175 A CA 1.785 53.745 52.037 -0.130 0.000 0.620 175 A CB -0.546 18.428 19.000 -0.042 0.000 0.822 175 A HN 0.544 nan 8.150 nan 0.000 0.443 176 R N -0.408 120.007 120.500 -0.142 0.000 2.091 176 R HA -0.179 4.161 4.340 0.001 0.000 0.238 176 R C 1.307 177.536 176.300 -0.118 0.000 1.136 176 R CA 1.861 57.882 56.100 -0.132 0.000 0.959 176 R CB -0.400 29.794 30.300 -0.176 0.000 0.856 176 R HN 0.445 nan 8.270 nan 0.000 0.437 177 D N -0.127 120.194 120.400 -0.131 0.000 2.178 177 D HA -0.130 4.511 4.640 0.001 0.000 0.201 177 D C 1.574 177.811 176.300 -0.104 0.000 0.980 177 D CA 1.479 55.412 54.000 -0.112 0.000 0.842 177 D CB 0.147 40.876 40.800 -0.117 0.000 0.948 177 D HN 0.339 nan 8.370 nan 0.000 0.472 178 V N -3.992 115.853 119.914 -0.115 0.000 3.483 178 V HA 0.522 4.643 4.120 0.001 0.000 0.301 178 V C 1.280 177.317 176.094 -0.094 0.000 1.389 178 V CA 0.432 62.667 62.300 -0.109 0.000 1.101 178 V CB 0.099 31.844 31.823 -0.130 0.000 0.971 178 V HN 0.163 nan 8.190 nan 0.000 0.434 179 G N 0.330 109.078 108.800 -0.087 0.000 2.160 179 G HA2 -0.079 3.882 3.960 0.001 0.000 0.251 179 G HA3 -0.079 3.882 3.960 0.001 0.000 0.251 179 G C 0.354 175.208 174.900 -0.076 0.000 1.008 179 G CA 0.454 45.511 45.100 -0.073 0.000 0.724 179 G HN 1.651 nan 8.290 nan 0.000 0.514 180 A N -0.579 122.186 122.820 -0.091 0.000 2.271 180 A HA 0.821 5.142 4.320 0.001 0.000 0.288 180 A C 0.720 178.249 177.584 -0.091 0.000 1.094 180 A CA 0.202 52.183 52.037 -0.093 0.000 0.828 180 A CB 0.449 19.385 19.000 -0.107 0.000 1.091 180 A HN 1.037 nan 8.150 nan 0.000 0.493 181 R N 1.015 121.453 120.500 -0.103 0.000 2.248 181 R HA 0.411 4.751 4.340 0.001 0.000 0.337 181 R C 0.278 176.485 176.300 -0.155 0.000 1.085 181 R CA 0.478 56.509 56.100 -0.116 0.000 0.934 181 R CB 0.041 30.270 30.300 -0.119 0.000 1.034 181 R HN 0.783 nan 8.270 nan 0.000 0.465 182 G N 5.302 114.034 108.800 -0.114 0.000 2.339 182 G HA2 0.436 4.397 3.960 0.001 0.000 0.287 182 G HA3 0.436 4.397 3.960 0.001 0.000 0.287 182 G C -0.457 174.364 174.900 -0.132 0.000 1.163 182 G CA -0.636 44.404 45.100 -0.099 0.000 0.872 182 G HN 0.606 nan 8.290 nan 0.000 0.464 183 I N 1.660 122.109 120.570 -0.202 0.000 2.465 183 I HA 0.360 4.531 4.170 0.001 0.000 0.291 183 I C 0.082 176.195 176.117 -0.007 0.000 1.014 183 I CA -1.041 60.191 61.300 -0.115 0.000 1.093 183 I CB 2.298 40.214 38.000 -0.139 0.000 1.267 183 I HN 0.384 nan 8.210 nan 0.000 0.431 184 R N 6.148 126.662 120.500 0.023 0.000 2.349 184 R HA 0.615 4.956 4.340 0.001 0.000 0.299 184 R C -1.208 175.146 176.300 0.089 0.000 1.027 184 R CA -0.059 56.071 56.100 0.050 0.000 0.958 184 R CB 0.780 31.096 30.300 0.026 0.000 1.047 184 R HN 0.557 nan 8.270 nan 0.000 0.468 185 I N 5.020 125.649 120.570 0.098 0.000 2.460 185 I HA 0.255 4.426 4.170 0.001 0.000 0.298 185 I C -0.246 175.935 176.117 0.107 0.000 0.989 185 I CA -0.971 60.392 61.300 0.106 0.000 1.173 185 I CB 1.637 39.698 38.000 0.102 0.000 1.338 185 I HN 0.456 nan 8.210 nan 0.000 0.456 186 L N 5.879 127.174 121.223 0.120 0.000 2.410 186 L HA 0.287 4.627 4.340 0.001 0.000 0.273 186 L C 0.648 177.591 176.870 0.121 0.000 1.152 186 L CA -0.129 54.787 54.840 0.126 0.000 0.855 186 L CB 0.254 42.405 42.059 0.153 0.000 1.129 186 L HN 0.555 nan 8.230 nan 0.000 0.463 187 R N 2.962 123.531 120.500 0.115 0.000 2.442 187 R HA 0.369 4.710 4.340 0.001 0.000 0.291 187 R C -0.069 176.321 176.300 0.151 0.000 1.069 187 R CA -0.418 55.764 56.100 0.138 0.000 1.022 187 R CB 0.792 31.150 30.300 0.097 0.000 0.976 187 R HN 0.745 nan 8.270 nan 0.000 0.443 188 A N 2.843 125.788 122.820 0.207 0.000 2.498 188 A HA 0.040 4.361 4.320 0.001 0.000 0.239 188 A C 1.204 178.889 177.584 0.167 0.000 1.068 188 A CA 0.346 52.489 52.037 0.178 0.000 0.766 188 A CB 0.379 19.481 19.000 0.170 0.000 1.003 188 A HN 0.997 nan 8.150 nan 0.000 0.497 189 S N 1.186 116.950 115.700 0.108 0.000 2.481 189 S HA -0.143 4.328 4.470 0.001 0.000 0.231 189 S C 0.957 175.614 174.600 0.095 0.000 0.996 189 S CA 0.990 59.243 58.200 0.087 0.000 0.942 189 S CB -0.428 62.806 63.200 0.056 0.000 0.768 189 S HN 0.906 nan 8.310 nan 0.000 0.520 190 N N 1.321 120.092 118.700 0.118 0.000 2.270 190 N HA 0.150 4.891 4.740 0.001 0.000 0.198 190 N C 0.194 175.910 175.510 0.344 0.000 1.117 190 N CA 0.071 53.208 53.050 0.144 0.000 0.845 190 N CB -0.367 38.150 38.487 0.050 0.000 0.980 190 N HN 0.277 nan 8.380 nan 0.000 0.486 191 S N 0.256 116.210 115.700 0.422 0.000 2.566 191 S HA 0.036 4.507 4.470 0.001 0.000 0.280 191 S C 1.275 175.978 174.600 0.172 0.000 1.343 191 S CA 0.326 58.720 58.200 0.324 0.000 1.036 191 S CB 0.332 63.686 63.200 0.256 0.000 0.866 191 S HN 0.540 nan 8.310 nan 0.000 0.526 192 T N 1.847 116.474 114.554 0.122 0.000 3.107 192 T HA 0.100 4.451 4.350 0.001 0.000 0.249 192 T C 0.252 175.088 174.700 0.227 0.000 1.096 192 T CA 0.019 62.214 62.100 0.158 0.000 1.012 192 T CB -0.227 68.768 68.868 0.211 0.000 0.977 192 T HN 0.573 nan 8.240 nan 0.000 0.527 193 Y N 3.146 123.468 120.300 0.037 0.000 2.595 193 Y HA 0.516 5.067 4.550 0.002 0.000 0.347 193 Y C -0.315 175.614 175.900 0.048 0.000 1.025 193 Y CA -2.051 56.063 58.100 0.024 0.000 1.295 193 Y CB -0.154 38.282 38.460 -0.039 0.000 1.147 193 Y HN -0.040 nan 8.280 nan 0.000 0.515 194 K N 6.003 126.500 120.400 0.162 0.000 2.395 194 K HA 0.525 4.846 4.320 0.001 0.000 0.247 194 K C -2.357 174.251 176.600 0.012 0.000 0.973 194 K CA -1.748 54.557 56.287 0.029 0.000 0.828 194 K CB 1.153 33.697 32.500 0.073 0.000 1.272 194 K HN 0.500 nan 8.250 nan 0.000 0.439 195 P HA 0.220 nan 4.420 nan 0.000 0.272 195 P C -0.122 177.120 177.300 -0.098 0.000 1.230 195 P CA -0.446 62.632 63.100 -0.037 0.000 0.788 195 P CB 0.533 32.220 31.700 -0.021 0.000 0.949 196 L N 2.095 123.287 121.223 -0.053 0.000 2.514 196 L HA 0.108 4.449 4.340 0.001 0.000 0.280 196 L C -1.685 175.147 176.870 -0.063 0.000 1.223 196 L CA -1.484 53.323 54.840 -0.055 0.000 0.864 196 L CB -0.701 41.358 42.059 0.000 0.000 1.118 196 L HN 0.314 nan 8.230 nan 0.000 0.494 197 P HA 0.053 nan 4.420 nan 0.000 0.272 197 P C -1.007 176.275 177.300 -0.030 0.000 1.230 197 P CA -0.465 62.607 63.100 -0.047 0.000 0.788 197 P CB 0.409 32.096 31.700 -0.023 0.000 0.949 198 Q N 0.947 120.717 119.800 -0.050 0.000 2.534 198 Q HA 0.340 4.680 4.340 0.001 0.000 0.223 198 Q C -0.082 175.869 176.000 -0.082 0.000 1.239 198 Q CA -0.194 55.568 55.803 -0.069 0.000 0.936 198 Q CB 0.158 28.835 28.738 -0.102 0.000 1.457 198 Q HN 0.469 nan 8.270 nan 0.000 0.547 199 A N 0.937 123.726 122.820 -0.051 0.000 2.548 199 A HA 0.386 4.707 4.320 0.001 0.000 0.247 199 A C 1.310 178.804 177.584 -0.151 0.000 1.067 199 A CA 0.957 52.954 52.037 -0.067 0.000 0.757 199 A CB -0.151 18.825 19.000 -0.039 0.000 0.996 199 A HN 0.933 nan 8.150 nan 0.000 0.504 200 G N 0.880 109.596 108.800 -0.140 0.000 2.179 200 G HA2 0.041 4.001 3.960 0.001 0.000 0.220 200 G HA3 0.041 4.001 3.960 0.001 0.000 0.220 200 G C 1.088 175.882 174.900 -0.176 0.000 0.990 200 G CA 0.791 45.785 45.100 -0.175 0.000 0.646 200 G HN 1.999 nan 8.290 nan 0.000 0.517 201 A N -0.510 122.151 122.820 -0.265 0.000 2.178 201 A HA 0.437 4.758 4.320 0.001 0.000 0.218 201 A C 1.502 178.659 177.584 -0.712 0.000 1.157 201 A CA 1.809 53.542 52.037 -0.507 0.000 0.689 201 A CB -0.432 18.163 19.000 -0.675 0.000 0.787 201 A HN 0.793 nan 8.150 nan 0.000 0.465 202 F N -1.391 118.535 119.950 -0.041 0.000 2.654 202 F HA 0.404 4.932 4.527 0.001 0.000 0.303 202 F C 1.647 177.428 175.800 -0.031 0.000 1.099 202 F CA 0.035 58.017 58.000 -0.031 0.000 1.270 202 F CB 0.068 39.052 39.000 -0.026 0.000 1.024 202 F HN 0.253 nan 8.300 nan 0.000 0.548 203 G N 0.805 109.634 108.800 0.048 0.000 2.168 203 G HA2 -0.290 3.671 3.960 0.001 0.000 0.257 203 G HA3 -0.290 3.671 3.960 0.001 0.000 0.257 203 G C 0.323 175.257 174.900 0.057 0.000 0.997 203 G CA 0.473 45.595 45.100 0.037 0.000 0.708 203 G HN 0.419 nan 8.290 nan 0.000 0.520 204 E N 0.907 121.141 120.200 0.056 0.000 2.371 204 E HA 0.367 4.718 4.350 0.001 0.000 0.257 204 E C 0.136 176.692 176.600 -0.074 0.000 1.134 204 E CA -0.491 55.917 56.400 0.014 0.000 0.919 204 E CB 0.852 30.577 29.700 0.043 0.000 1.025 204 E HN 0.496 nan 8.360 nan 0.000 0.438 205 E N 0.122 120.225 120.200 -0.162 0.000 2.392 205 E HA 0.251 4.602 4.350 0.001 0.000 0.264 205 E C -0.679 175.830 176.600 -0.151 0.000 1.024 205 E CA -0.212 56.017 56.400 -0.286 0.000 0.903 205 E CB 1.200 30.696 29.700 -0.340 0.000 0.963 205 E HN 0.254 nan 8.360 nan 0.000 0.432 206 V N 4.344 124.168 119.914 -0.149 0.000 2.531 206 V HA 0.285 4.406 4.120 0.001 0.000 0.301 206 V C -0.067 176.125 176.094 0.164 0.000 1.034 206 V CA -0.728 61.529 62.300 -0.072 0.000 0.865 206 V CB 1.466 33.068 31.823 -0.368 0.000 0.995 206 V HN 0.562 nan 8.190 nan 0.000 0.424 207 I N 4.864 125.553 120.570 0.199 0.000 2.471 207 I HA 0.194 4.364 4.170 0.001 0.000 0.286 207 I C 0.526 176.829 176.117 0.311 0.000 1.079 207 I CA -0.381 61.052 61.300 0.222 0.000 1.398 207 I CB 1.452 39.526 38.000 0.124 0.000 1.403 207 I HN 0.594 nan 8.210 nan 0.000 0.530 208 V N 4.636 124.701 119.914 0.251 0.000 2.872 208 V HA 0.085 4.205 4.120 0.001 0.000 0.307 208 V C 0.820 176.869 176.094 -0.074 0.000 1.072 208 V CA -0.673 61.632 62.300 0.009 0.000 1.148 208 V CB 0.402 32.141 31.823 -0.140 0.000 0.954 208 V HN 1.015 nan 8.190 nan 0.000 0.490 209 N N 1.707 120.315 118.700 -0.154 0.000 2.725 209 N HA -0.189 4.552 4.740 0.001 0.000 0.249 209 N C 0.909 176.205 175.510 -0.356 0.000 1.103 209 N CA 1.352 54.280 53.050 -0.203 0.000 0.707 209 N CB -1.779 36.603 38.487 -0.176 0.000 1.043 209 N HN 1.271 nan 8.380 nan 0.000 0.553 210 S N -0.816 114.794 115.700 -0.151 0.000 2.634 210 S HA 0.013 4.484 4.470 0.001 0.000 0.221 210 S C 1.378 175.925 174.600 -0.089 0.000 0.952 210 S CA -0.036 58.082 58.200 -0.137 0.000 0.930 210 S CB 0.311 63.513 63.200 0.004 0.000 0.780 210 S HN 0.429 nan 8.310 nan 0.000 0.498 211 E N 1.220 121.374 120.200 -0.077 0.000 2.482 211 E HA -0.030 4.321 4.350 0.001 0.000 0.196 211 E C 0.281 176.947 176.600 0.110 0.000 1.047 211 E CA 0.157 56.593 56.400 0.059 0.000 0.869 211 E CB -0.517 29.254 29.700 0.119 0.000 0.836 211 E HN 0.852 nan 8.360 nan 0.000 0.520 212 Y N 0.000 120.321 120.300 0.035 0.000 2.660 212 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 212 Y CA 0.000 58.109 58.100 0.015 0.000 1.940 212 Y CB 0.000 38.447 38.460 -0.021 0.000 1.050 212 Y HN 0.000 nan 8.280 nan 0.000 0.758