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 2j1p_1_B DATA FIRST_RESID 12 DATA SEQUENCE DPISYIIRKA DSVNKALDSA VPLREPLKIH EAXRYSLLAG GKRVRPVLCI DATA SEQUENCE AACELVGGEE SLAXPAACAV EXIHTXSLIH DDLPCXDNDD LRRGKPTNHK DATA SEQUENCE VYGEDVAVLA GDALLSFAFE HLASATSSEV SPARVVRAVG ELAKAIGTEG DATA SEQUENCE LVAGQVVDIS SEGLDLNNVG LEHLKFIHLH KTAALLEASA VLGGIIGGGS DATA SEQUENCE DEEIERLRKF ARCIGLLFQV VDDILDVTKS SXXXXXXXXX XXXXXKLTYP DATA SEQUENCE KLXGLEKSRE FAEKLNTEAR DQLLGFDSDK VAPLLALANY I 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 12 D HA 0.000 nan 4.640 nan 0.000 0.175 12 D C 0.000 176.318 176.300 0.030 0.000 2.045 12 D CA 0.000 54.012 54.000 0.019 0.000 0.868 12 D CB 0.000 40.811 40.800 0.018 0.000 0.688 13 P HA 0.114 nan 4.420 nan 0.000 0.227 13 P C 1.824 179.136 177.300 0.021 0.000 1.161 13 P CA 0.218 63.313 63.100 -0.008 0.000 0.788 13 P CB 0.327 31.981 31.700 -0.077 0.000 0.822 14 I N 0.483 121.059 120.570 0.009 0.000 2.315 14 I HA -0.151 4.029 4.170 0.017 0.000 0.248 14 I C 2.560 178.677 176.117 -0.000 0.000 1.117 14 I CA 1.442 62.741 61.300 -0.001 0.000 1.404 14 I CB -2.007 36.013 38.000 0.033 0.000 1.071 14 I HN 0.074 nan 8.210 nan 0.000 0.419 15 S N 0.279 115.992 115.700 0.022 0.000 2.382 15 S HA -0.258 4.222 4.470 0.017 0.000 0.228 15 S C 2.287 176.896 174.600 0.015 0.000 1.027 15 S CA 1.044 59.253 58.200 0.014 0.000 0.991 15 S CB -0.628 62.583 63.200 0.018 0.000 0.823 15 S HN 0.471 nan 8.310 nan 0.000 0.469 16 Y N 1.802 122.054 120.300 -0.080 0.000 2.081 16 Y HA -0.195 4.365 4.550 0.017 0.000 0.280 16 Y C 1.960 177.782 175.900 -0.130 0.000 1.163 16 Y CA 2.226 60.270 58.100 -0.093 0.000 1.135 16 Y CB -0.511 37.894 38.460 -0.093 0.000 0.970 16 Y HN 0.300 nan 8.280 nan 0.000 0.498 17 I N -0.144 120.464 120.570 0.064 0.000 2.118 17 I HA -0.376 3.804 4.170 0.017 0.000 0.241 17 I C 2.216 178.189 176.117 -0.241 0.000 1.070 17 I CA 1.271 62.467 61.300 -0.173 0.000 1.327 17 I CB -0.489 37.223 38.000 -0.479 0.000 1.034 17 I HN 0.319 nan 8.210 nan 0.000 0.405 18 I N 0.480 120.953 120.570 -0.163 0.000 2.226 18 I HA -0.242 3.938 4.170 0.017 0.000 0.245 18 I C 2.678 178.737 176.117 -0.097 0.000 1.100 18 I CA 1.549 62.800 61.300 -0.081 0.000 1.374 18 I CB -1.231 36.757 38.000 -0.019 0.000 1.057 18 I HN 0.298 nan 8.210 nan 0.000 0.413 19 R N 0.864 121.282 120.500 -0.137 0.000 2.066 19 R HA -0.113 4.237 4.340 0.017 0.000 0.232 19 R C 2.088 178.272 176.300 -0.194 0.000 1.131 19 R CA 0.837 56.845 56.100 -0.152 0.000 0.955 19 R CB -0.507 29.689 30.300 -0.174 0.000 0.851 19 R HN 0.318 nan 8.270 nan 0.000 0.432 20 K N 0.896 121.118 120.400 -0.298 0.000 2.097 20 K HA -0.036 4.294 4.320 0.017 0.000 0.206 20 K C 2.059 178.570 176.600 -0.148 0.000 1.049 20 K CA 1.410 57.532 56.287 -0.275 0.000 0.933 20 K CB -0.499 31.784 32.500 -0.361 0.000 0.717 20 K HN 0.159 nan 8.250 nan 0.000 0.442 21 A N 2.035 124.786 122.820 -0.115 0.000 1.902 21 A HA -0.182 4.147 4.320 0.017 0.000 0.217 21 A C 1.784 179.345 177.584 -0.038 0.000 1.181 21 A CA 1.867 53.876 52.037 -0.047 0.000 0.623 21 A CB -0.419 18.583 19.000 0.005 0.000 0.818 21 A HN 0.211 nan 8.150 nan 0.000 0.443 22 D N -0.015 120.356 120.400 -0.047 0.000 2.149 22 D HA -0.084 4.566 4.640 0.017 0.000 0.198 22 D C 2.217 178.492 176.300 -0.042 0.000 0.990 22 D CA 1.580 55.557 54.000 -0.038 0.000 0.839 22 D CB -0.352 40.425 40.800 -0.039 0.000 0.948 22 D HN 0.382 nan 8.370 nan 0.000 0.460 23 S N -0.115 115.548 115.700 -0.062 0.000 2.383 23 S HA -0.071 4.409 4.470 0.017 0.000 0.227 23 S C 2.308 176.884 174.600 -0.040 0.000 1.026 23 S CA 0.286 58.453 58.200 -0.055 0.000 0.981 23 S CB -0.036 63.118 63.200 -0.077 0.000 0.818 23 S HN 0.085 nan 8.310 nan 0.000 0.472 24 V N 3.045 122.934 119.914 -0.042 0.000 2.343 24 V HA -0.175 3.955 4.120 0.017 0.000 0.247 24 V C 2.139 178.223 176.094 -0.016 0.000 1.051 24 V CA 1.512 63.797 62.300 -0.025 0.000 1.036 24 V CB -0.776 31.032 31.823 -0.025 0.000 0.654 24 V HN 0.424 nan 8.190 nan 0.000 0.451 25 N N 0.440 119.130 118.700 -0.016 0.000 2.104 25 N HA -0.181 4.569 4.740 0.017 0.000 0.190 25 N C 1.811 177.314 175.510 -0.012 0.000 1.024 25 N CA 1.495 54.538 53.050 -0.012 0.000 0.853 25 N CB -0.302 38.178 38.487 -0.011 0.000 1.008 25 N HN 0.537 nan 8.380 nan 0.000 0.424 26 K N 0.678 121.070 120.400 -0.013 0.000 2.057 26 K HA 0.049 4.379 4.320 0.017 0.000 0.206 26 K C 2.140 178.737 176.600 -0.005 0.000 1.050 26 K CA 1.173 57.454 56.287 -0.009 0.000 0.935 26 K CB -0.151 32.342 32.500 -0.012 0.000 0.715 26 K HN 0.117 nan 8.250 nan 0.000 0.439 27 A N 1.605 124.423 122.820 -0.004 0.000 1.902 27 A HA -0.150 4.180 4.320 0.017 0.000 0.217 27 A C 2.160 179.742 177.584 -0.004 0.000 1.181 27 A CA 1.325 53.366 52.037 0.007 0.000 0.623 27 A CB -0.728 18.280 19.000 0.013 0.000 0.818 27 A HN 0.152 nan 8.150 nan 0.000 0.443 28 L N -0.638 120.577 121.223 -0.013 0.000 2.017 28 L HA -0.209 4.140 4.340 0.017 0.000 0.208 28 L C 2.482 179.342 176.870 -0.018 0.000 1.073 28 L CA 1.659 56.485 54.840 -0.024 0.000 0.745 28 L CB -0.658 41.391 42.059 -0.017 0.000 0.894 28 L HN 0.379 nan 8.230 nan 0.000 0.432 29 D N -0.110 120.284 120.400 -0.011 0.000 2.116 29 D HA -0.170 4.479 4.640 0.017 0.000 0.193 29 D C 2.226 178.523 176.300 -0.006 0.000 0.998 29 D CA 1.690 55.686 54.000 -0.007 0.000 0.836 29 D CB 0.142 40.939 40.800 -0.005 0.000 0.951 29 D HN 0.159 nan 8.370 nan 0.000 0.449 30 S N -0.343 115.357 115.700 -0.000 0.000 2.387 30 S HA 0.006 4.486 4.470 0.017 0.000 0.226 30 S C 2.056 176.667 174.600 0.018 0.000 1.026 30 S CA 0.894 59.100 58.200 0.010 0.000 0.972 30 S CB -0.142 63.071 63.200 0.022 0.000 0.814 30 S HN 0.441 nan 8.310 nan 0.000 0.477 31 A N 0.820 123.639 122.820 -0.001 0.000 1.968 31 A HA 0.125 4.455 4.320 0.017 0.000 0.217 31 A C 1.051 178.660 177.584 0.040 0.000 1.169 31 A CA 0.847 52.872 52.037 -0.020 0.000 0.638 31 A CB -0.010 18.831 19.000 -0.264 0.000 0.812 31 A HN 0.313 nan 8.150 nan 0.000 0.446 32 V N 2.300 122.210 119.914 -0.006 0.000 2.271 32 V HA 0.229 4.359 4.120 0.017 0.000 0.259 32 V C -2.568 173.514 176.094 -0.018 0.000 1.030 32 V CA -1.555 60.721 62.300 -0.041 0.000 0.957 32 V CB 0.693 32.496 31.823 -0.033 0.000 1.186 32 V HN 0.314 nan 8.190 nan 0.000 0.471 33 P HA 0.194 nan 4.420 nan 0.000 0.274 33 P C -0.319 176.915 177.300 -0.110 0.000 1.246 33 P CA -0.537 62.526 63.100 -0.063 0.000 0.795 33 P CB 1.604 33.258 31.700 -0.077 0.000 1.006 34 L N 2.859 124.030 121.223 -0.087 0.000 2.433 34 L HA 0.195 4.545 4.340 0.017 0.000 0.275 34 L C 0.781 177.526 176.870 -0.207 0.000 1.128 34 L CA 0.754 55.529 54.840 -0.108 0.000 0.875 34 L CB -0.940 41.095 42.059 -0.041 0.000 1.171 34 L HN 0.543 nan 8.230 nan 0.000 0.463 35 R N 2.786 123.048 120.500 -0.396 0.000 2.756 35 R HA 0.535 4.885 4.340 0.017 0.000 0.273 35 R C -1.182 174.881 176.300 -0.396 0.000 1.030 35 R CA -1.026 54.851 56.100 -0.372 0.000 0.887 35 R CB 0.640 30.704 30.300 -0.393 0.000 1.274 35 R HN 0.272 nan 8.270 nan 0.000 0.461 36 E N 1.339 121.414 120.200 -0.208 0.000 2.373 36 E HA 0.193 4.553 4.350 0.017 0.000 0.267 36 E C -2.057 174.561 176.600 0.031 0.000 1.032 36 E CA -1.556 54.804 56.400 -0.067 0.000 0.889 36 E CB 0.535 30.216 29.700 -0.033 0.000 0.984 36 E HN 0.339 nan 8.360 nan 0.000 0.425 37 P HA 0.084 nan 4.420 nan 0.000 0.271 37 P C 0.633 178.038 177.300 0.175 0.000 1.226 37 P CA 0.004 63.175 63.100 0.118 0.000 0.765 37 P CB 0.561 32.309 31.700 0.079 0.000 0.835 38 L N 2.245 123.514 121.223 0.077 0.000 2.017 38 L HA -0.205 4.145 4.340 0.017 0.000 0.208 38 L C 2.290 179.205 176.870 0.075 0.000 1.073 38 L CA 1.645 56.522 54.840 0.062 0.000 0.745 38 L CB -0.509 41.565 42.059 0.026 0.000 0.894 38 L HN 0.326 nan 8.230 nan 0.000 0.432 39 K N 0.689 121.121 120.400 0.053 0.000 2.025 39 K HA -0.149 4.181 4.320 0.017 0.000 0.207 39 K C 1.965 178.533 176.600 -0.054 0.000 1.049 39 K CA 1.408 57.716 56.287 0.034 0.000 0.933 39 K CB -0.399 32.134 32.500 0.055 0.000 0.714 39 K HN 0.185 nan 8.250 nan 0.000 0.438 40 I N 0.123 120.659 120.570 -0.058 0.000 2.226 40 I HA -0.328 3.852 4.170 0.017 0.000 0.245 40 I C 1.485 177.469 176.117 -0.221 0.000 1.100 40 I CA 1.606 62.812 61.300 -0.158 0.000 1.374 40 I CB -0.076 37.829 38.000 -0.158 0.000 1.057 40 I HN 0.356 nan 8.210 nan 0.000 0.413 41 H N 0.718 119.716 119.070 -0.120 0.000 2.353 41 H HA -0.162 4.401 4.556 0.012 0.000 0.300 41 H C 2.120 177.376 175.328 -0.120 0.000 1.090 41 H CA 1.854 57.830 56.048 -0.121 0.000 1.327 41 H CB -0.063 29.638 29.762 -0.103 0.000 1.383 41 H HN 0.406 nan 8.280 nan 0.000 0.508 42 E N 0.761 120.964 120.200 0.005 0.000 2.058 42 E HA -0.123 4.237 4.350 0.017 0.000 0.194 42 E C 1.363 177.831 176.600 -0.220 0.000 0.997 42 E CA 0.587 56.969 56.400 -0.029 0.000 0.801 42 E CB -0.085 29.645 29.700 0.050 0.000 0.746 42 E HN 0.444 nan 8.360 nan 0.000 0.450 46 Y N 1.845 122.128 120.300 -0.027 0.000 2.165 46 Y HA -0.148 4.419 4.550 0.028 0.000 0.286 46 Y C 1.967 177.885 175.900 0.030 0.000 1.155 46 Y CA 2.338 60.467 58.100 0.048 0.000 1.164 46 Y CB 0.177 38.739 38.460 0.171 0.000 0.978 46 Y HN -0.049 nan 8.280 nan 0.000 0.513 47 S N -0.190 115.519 115.700 0.015 0.000 2.421 47 S HA -0.066 4.414 4.470 0.017 0.000 0.224 47 S C 1.693 176.240 174.600 -0.088 0.000 1.035 47 S CA 0.784 58.940 58.200 -0.074 0.000 0.953 47 S CB -0.382 62.831 63.200 0.023 0.000 0.810 47 S HN 0.384 nan 8.310 nan 0.000 0.497 48 L N 1.769 122.960 121.223 -0.053 0.000 2.056 48 L HA 0.161 4.511 4.340 0.017 0.000 0.207 48 L C 1.297 178.141 176.870 -0.044 0.000 1.078 48 L CA 1.725 56.540 54.840 -0.043 0.000 0.749 48 L CB -0.429 41.613 42.059 -0.027 0.000 0.901 48 L HN 0.268 nan 8.230 nan 0.000 0.433 49 L N -0.645 120.547 121.223 -0.053 0.000 2.728 49 L HA 0.221 4.571 4.340 0.017 0.000 0.235 49 L C 1.918 178.742 176.870 -0.076 0.000 1.197 49 L CA 0.314 55.125 54.840 -0.047 0.000 0.992 49 L CB -0.616 41.427 42.059 -0.026 0.000 1.263 49 L HN 0.216 nan 8.230 nan 0.000 0.484 50 A N 0.158 122.910 122.820 -0.114 0.000 2.168 50 A HA 0.251 4.581 4.320 0.017 0.000 0.215 50 A C 1.534 179.071 177.584 -0.078 0.000 1.152 50 A CA 0.740 52.692 52.037 -0.142 0.000 0.716 50 A CB -0.329 18.553 19.000 -0.196 0.000 0.794 50 A HN 0.527 nan 8.150 nan 0.000 0.465 51 G N -0.957 107.816 108.800 -0.045 0.000 2.623 51 G HA2 0.151 4.121 3.960 0.017 0.000 0.281 51 G HA3 0.151 4.121 3.960 0.017 0.000 0.281 51 G C 0.560 175.455 174.900 -0.008 0.000 1.087 51 G CA 0.292 45.380 45.100 -0.020 0.000 1.244 51 G HN 1.169 nan 8.290 nan 0.000 0.544 52 G N -0.062 108.743 108.800 0.009 0.000 2.486 52 G HA2 0.442 4.412 3.960 0.017 0.000 0.272 52 G HA3 0.442 4.412 3.960 0.017 0.000 0.272 52 G C 1.095 176.006 174.900 0.019 0.000 1.426 52 G CA 0.135 45.245 45.100 0.017 0.000 1.058 52 G HN 0.468 nan 8.290 nan 0.000 0.531 53 K N -0.193 120.206 120.400 -0.002 0.000 2.432 53 K HA -0.019 4.311 4.320 0.017 0.000 0.196 53 K C 0.483 177.179 176.600 0.160 0.000 1.038 53 K CA 0.086 56.399 56.287 0.044 0.000 0.986 53 K CB 0.055 32.442 32.500 -0.187 0.000 0.782 53 K HN 0.270 nan 8.250 nan 0.000 0.485 54 R N -0.332 120.206 120.500 0.062 0.000 3.525 54 R HA -0.149 4.201 4.340 0.017 0.000 0.276 54 R C 0.942 177.266 176.300 0.040 0.000 1.116 54 R CA 0.332 56.456 56.100 0.039 0.000 0.745 54 R CB -3.113 27.210 30.300 0.038 0.000 1.185 54 R HN 0.085 nan 8.270 nan 0.000 0.454 55 V N 0.048 119.979 119.914 0.028 0.000 2.407 55 V HA -0.263 3.867 4.120 0.017 0.000 0.248 55 V C 2.600 178.674 176.094 -0.033 0.000 1.055 55 V CA 2.409 64.737 62.300 0.046 0.000 1.049 55 V CB -0.272 31.542 31.823 -0.015 0.000 0.662 55 V HN 0.395 nan 8.190 nan 0.000 0.455 56 R N 0.434 120.870 120.500 -0.107 0.000 2.061 56 R HA -0.086 4.264 4.340 0.017 0.000 0.230 56 R C 0.087 176.356 176.300 -0.052 0.000 1.140 56 R CA 1.948 57.987 56.100 -0.102 0.000 0.940 56 R CB -1.678 28.525 30.300 -0.161 0.000 0.839 56 R HN 0.494 nan 8.270 nan 0.000 0.429 57 P HA -0.083 nan 4.420 nan 0.000 0.218 57 P C 1.387 178.675 177.300 -0.020 0.000 1.149 57 P CA 1.197 64.281 63.100 -0.026 0.000 0.817 57 P CB 0.018 31.706 31.700 -0.020 0.000 0.785 58 V N 0.427 120.331 119.914 -0.017 0.000 2.343 58 V HA -0.207 3.923 4.120 0.017 0.000 0.247 58 V C 2.682 178.787 176.094 0.018 0.000 1.051 58 V CA 1.490 63.783 62.300 -0.011 0.000 1.036 58 V CB -1.365 30.440 31.823 -0.030 0.000 0.654 58 V HN 0.031 nan 8.190 nan 0.000 0.451 59 L N 0.025 121.256 121.223 0.013 0.000 2.079 59 L HA -0.188 4.162 4.340 0.017 0.000 0.210 59 L C 2.435 179.307 176.870 0.003 0.000 1.081 59 L CA 2.258 57.111 54.840 0.022 0.000 0.752 59 L CB -1.005 41.074 42.059 0.034 0.000 0.896 59 L HN 0.458 nan 8.230 nan 0.000 0.433 60 C N -0.429 118.866 119.300 -0.008 0.000 2.432 60 C HA -0.168 4.302 4.460 0.017 0.000 0.277 60 C C 2.727 177.709 174.990 -0.013 0.000 1.249 60 C CA 1.099 60.108 59.018 -0.016 0.000 1.725 60 C CB -0.945 26.782 27.740 -0.022 0.000 2.028 60 C HN 0.615 nan 8.230 nan 0.000 0.477 61 I N 1.380 121.949 120.570 -0.003 0.000 2.179 61 I HA -0.149 4.031 4.170 0.017 0.000 0.242 61 I C 2.877 179.016 176.117 0.037 0.000 1.088 61 I CA 1.672 62.977 61.300 0.007 0.000 1.357 61 I CB -0.629 37.366 38.000 -0.008 0.000 1.051 61 I HN 0.402 nan 8.210 nan 0.000 0.409 62 A N 0.732 123.590 122.820 0.065 0.000 1.933 62 A HA -0.170 4.159 4.320 0.017 0.000 0.218 62 A C 2.528 180.061 177.584 -0.086 0.000 1.175 62 A CA 1.903 53.963 52.037 0.038 0.000 0.628 62 A CB -0.805 18.200 19.000 0.008 0.000 0.814 62 A HN 0.446 nan 8.150 nan 0.000 0.444 63 A N -1.072 121.692 122.820 -0.093 0.000 1.873 63 A HA -0.193 4.137 4.320 0.017 0.000 0.215 63 A C 2.410 179.937 177.584 -0.095 0.000 1.186 63 A CA 1.631 53.588 52.037 -0.133 0.000 0.616 63 A CB -1.457 17.487 19.000 -0.093 0.000 0.823 63 A HN 0.824 nan 8.150 nan 0.000 0.442 64 C N 0.092 119.362 119.300 -0.049 0.000 2.413 64 C HA -0.165 4.305 4.460 0.017 0.000 0.277 64 C C 2.575 177.549 174.990 -0.026 0.000 1.228 64 C CA 1.773 60.773 59.018 -0.029 0.000 1.731 64 C CB -1.413 26.317 27.740 -0.017 0.000 2.042 64 C HN 0.701 nan 8.230 nan 0.000 0.468 65 E N -0.062 120.127 120.200 -0.019 0.000 2.110 65 E HA -0.215 4.145 4.350 0.017 0.000 0.193 65 E C 1.950 178.522 176.600 -0.046 0.000 0.988 65 E CA 1.192 57.585 56.400 -0.012 0.000 0.804 65 E CB -0.365 29.352 29.700 0.029 0.000 0.745 65 E HN 0.618 nan 8.360 nan 0.000 0.458 66 L N 1.064 122.222 121.223 -0.108 0.000 2.081 66 L HA -0.151 4.199 4.340 0.017 0.000 0.212 66 L C 2.187 179.038 176.870 -0.031 0.000 1.080 66 L CA 1.523 56.266 54.840 -0.162 0.000 0.754 66 L CB -0.225 41.601 42.059 -0.388 0.000 0.893 66 L HN 0.126 nan 8.230 nan 0.000 0.433 67 V N -3.388 116.522 119.914 -0.007 0.000 3.647 67 V HA 0.546 4.676 4.120 0.017 0.000 0.279 67 V C 1.349 177.470 176.094 0.044 0.000 1.314 67 V CA 0.395 62.735 62.300 0.068 0.000 1.125 67 V CB -0.469 31.390 31.823 0.060 0.000 0.907 67 V HN 0.585 nan 8.190 nan 0.000 0.434 68 G N -0.851 107.963 108.800 0.022 0.000 2.163 68 G HA2 -0.067 3.903 3.960 0.017 0.000 0.213 68 G HA3 -0.067 3.903 3.960 0.017 0.000 0.213 68 G C 0.479 175.384 174.900 0.007 0.000 0.991 68 G CA -0.184 44.926 45.100 0.016 0.000 0.653 68 G HN 1.346 nan 8.290 nan 0.000 0.518 69 G N -0.342 108.460 108.800 0.003 0.000 2.476 69 G HA2 0.611 4.581 3.960 0.017 0.000 0.286 69 G HA3 0.611 4.581 3.960 0.017 0.000 0.286 69 G C -0.297 174.603 174.900 0.000 0.000 1.177 69 G CA -0.335 44.765 45.100 -0.001 0.000 0.870 69 G HN 0.248 nan 8.290 nan 0.000 0.528 70 E N -0.341 119.858 120.200 -0.002 0.000 2.277 70 E HA 0.178 4.538 4.350 0.017 0.000 0.274 70 E C 1.181 177.777 176.600 -0.006 0.000 1.022 70 E CA -0.551 55.847 56.400 -0.002 0.000 0.853 70 E CB 2.086 31.784 29.700 -0.005 0.000 1.086 70 E HN 0.712 nan 8.360 nan 0.000 0.397 71 E N 1.559 121.755 120.200 -0.007 0.000 2.070 71 E HA -0.291 4.069 4.350 0.017 0.000 0.197 71 E C 1.426 178.015 176.600 -0.019 0.000 1.004 71 E CA 1.913 58.304 56.400 -0.015 0.000 0.805 71 E CB 0.026 29.707 29.700 -0.031 0.000 0.744 71 E HN 0.529 nan 8.360 nan 0.000 0.451 72 S N 0.534 116.224 115.700 -0.018 0.000 2.419 72 S HA -0.153 4.327 4.470 0.017 0.000 0.235 72 S C 2.117 176.705 174.600 -0.020 0.000 1.019 72 S CA 1.062 59.252 58.200 -0.017 0.000 0.982 72 S CB -0.570 62.621 63.200 -0.015 0.000 0.789 72 S HN 0.341 nan 8.310 nan 0.000 0.490 73 L N 1.028 122.239 121.223 -0.020 0.000 2.046 73 L HA 0.058 4.408 4.340 0.017 0.000 0.208 73 L C 1.915 178.767 176.870 -0.031 0.000 1.077 73 L CA 0.929 55.754 54.840 -0.025 0.000 0.747 73 L CB -0.921 41.127 42.059 -0.020 0.000 0.896 73 L HN 0.481 nan 8.230 nan 0.000 0.432 77 A N 0.626 123.422 122.820 -0.041 0.000 1.940 77 A HA 0.093 4.423 4.320 0.017 0.000 0.219 77 A C 2.195 179.760 177.584 -0.033 0.000 1.176 77 A CA 2.754 54.762 52.037 -0.048 0.000 0.631 77 A CB -1.189 17.782 19.000 -0.050 0.000 0.814 77 A HN 0.341 nan 8.150 nan 0.000 0.446 78 A N -1.005 121.806 122.820 -0.015 0.000 1.873 78 A HA -0.160 4.170 4.320 0.017 0.000 0.215 78 A C 2.321 179.900 177.584 -0.009 0.000 1.186 78 A CA 1.634 53.662 52.037 -0.015 0.000 0.616 78 A CB -1.324 17.668 19.000 -0.013 0.000 0.823 78 A HN 0.605 nan 8.150 nan 0.000 0.442 79 C N -0.906 118.405 119.300 0.017 0.000 2.413 79 C HA 0.003 4.473 4.460 0.017 0.000 0.276 79 C C 3.316 178.296 174.990 -0.016 0.000 1.248 79 C CA 0.802 59.824 59.018 0.007 0.000 1.742 79 C CB -1.423 26.325 27.740 0.012 0.000 2.017 79 C HN 0.698 nan 8.230 nan 0.000 0.481 80 A N 1.034 123.845 122.820 -0.016 0.000 1.883 80 A HA -0.144 4.186 4.320 0.017 0.000 0.217 80 A C 2.320 179.840 177.584 -0.107 0.000 1.186 80 A CA 2.561 54.540 52.037 -0.096 0.000 0.624 80 A CB -0.934 17.971 19.000 -0.159 0.000 0.822 80 A HN 0.686 nan 8.150 nan 0.000 0.444 81 V N -1.575 118.292 119.914 -0.079 0.000 2.515 81 V HA -0.047 4.083 4.120 0.017 0.000 0.250 81 V C 1.213 177.297 176.094 -0.016 0.000 1.058 81 V CA 1.820 64.082 62.300 -0.063 0.000 1.064 81 V CB -0.951 30.838 31.823 -0.055 0.000 0.675 81 V HN 0.499 nan 8.190 nan 0.000 0.461 85 H N 2.487 121.526 119.070 -0.051 0.000 2.319 85 H HA -0.015 4.552 4.556 0.018 0.000 0.299 85 H C 0.905 176.211 175.328 -0.037 0.000 1.092 85 H CA 2.510 58.534 56.048 -0.041 0.000 1.302 85 H CB -0.187 29.547 29.762 -0.046 0.000 1.373 85 H HN 0.235 nan 8.280 nan 0.000 0.497 89 L N 1.831 122.995 121.223 -0.098 0.000 2.072 89 L HA 0.229 4.579 4.340 0.017 0.000 0.205 89 L C 2.479 179.367 176.870 0.030 0.000 1.079 89 L CA 1.543 56.348 54.840 -0.058 0.000 0.752 89 L CB -0.666 41.296 42.059 -0.163 0.000 0.906 89 L HN 0.331 nan 8.230 nan 0.000 0.436 90 I N -0.544 120.039 120.570 0.022 0.000 2.127 90 I HA -0.367 3.813 4.170 0.017 0.000 0.241 90 I C 2.527 178.788 176.117 0.239 0.000 1.075 90 I CA 1.684 63.059 61.300 0.124 0.000 1.334 90 I CB -0.526 37.528 38.000 0.089 0.000 1.040 90 I HN 0.318 nan 8.210 nan 0.000 0.405 91 H N -0.035 119.059 119.070 0.040 0.000 2.389 91 H HA -0.151 4.413 4.556 0.014 0.000 0.299 91 H C 1.788 177.136 175.328 0.033 0.000 1.081 91 H CA 0.862 56.931 56.048 0.034 0.000 1.345 91 H CB 0.090 29.870 29.762 0.029 0.000 1.393 91 H HN 0.312 nan 8.280 nan 0.000 0.520 92 D N 0.629 121.127 120.400 0.164 0.000 2.149 92 D HA -0.133 4.517 4.640 0.017 0.000 0.198 92 D C 1.515 177.873 176.300 0.097 0.000 0.990 92 D CA 1.128 55.193 54.000 0.108 0.000 0.839 92 D CB -0.330 40.525 40.800 0.091 0.000 0.948 92 D HN 0.361 nan 8.370 nan 0.000 0.460 93 D N -0.135 120.342 120.400 0.128 0.000 2.312 93 D HA 0.006 4.656 4.640 0.017 0.000 0.211 93 D C 0.670 177.044 176.300 0.122 0.000 0.964 93 D CA 0.025 54.130 54.000 0.175 0.000 0.877 93 D CB 0.010 40.956 40.800 0.245 0.000 0.924 93 D HN 0.241 nan 8.370 nan 0.000 0.515 94 L N 1.111 122.326 121.223 -0.015 0.000 2.506 94 L HA -0.015 4.335 4.340 0.017 0.000 0.281 94 L C -1.024 175.682 176.870 -0.273 0.000 1.228 94 L CA -1.044 53.630 54.840 -0.276 0.000 0.850 94 L CB 0.195 42.155 42.059 -0.166 0.000 1.110 94 L HN -0.167 nan 8.230 nan 0.000 0.496 95 P HA -0.143 nan 4.420 nan 0.000 0.216 95 P C 0.538 177.777 177.300 -0.102 0.000 1.150 95 P CA 0.820 63.806 63.100 -0.190 0.000 0.843 95 P CB -0.057 31.538 31.700 -0.175 0.000 0.787 99 N N 2.001 120.722 118.700 0.036 0.000 2.746 99 N HA -0.142 4.608 4.740 0.017 0.000 0.250 99 N C -1.613 173.962 175.510 0.109 0.000 1.055 99 N CA 0.634 53.711 53.050 0.046 0.000 0.699 99 N CB -0.925 37.577 38.487 0.024 0.000 0.919 99 N HN 0.123 nan 8.380 nan 0.000 0.548 100 D N 0.439 120.940 120.400 0.168 0.000 2.274 100 D HA 0.174 4.824 4.640 0.017 0.000 0.239 100 D C 0.679 177.083 176.300 0.174 0.000 1.104 100 D CA -0.399 53.691 54.000 0.150 0.000 0.840 100 D CB 0.996 41.874 40.800 0.130 0.000 1.100 100 D HN 0.212 nan 8.370 nan 0.000 0.477 101 D N 1.212 121.671 120.400 0.099 0.000 2.249 101 D HA 0.064 4.714 4.640 0.017 0.000 0.205 101 D C 0.512 176.808 176.300 -0.007 0.000 0.962 101 D CA 0.694 54.712 54.000 0.031 0.000 0.860 101 D CB 0.747 41.568 40.800 0.034 0.000 0.955 101 D HN 0.321 nan 8.370 nan 0.000 0.505 102 L N -0.138 121.100 121.223 0.025 0.000 2.370 102 L HA 0.494 4.844 4.340 0.017 0.000 0.266 102 L C -0.114 176.779 176.870 0.038 0.000 1.002 102 L CA -0.871 53.985 54.840 0.026 0.000 0.818 102 L CB 2.877 44.950 42.059 0.024 0.000 1.325 102 L HN -0.340 nan 8.230 nan 0.000 0.418 103 R N 2.097 122.618 120.500 0.035 0.000 2.473 103 R HA 0.457 4.807 4.340 0.017 0.000 0.303 103 R C -0.555 175.756 176.300 0.017 0.000 1.002 103 R CA -0.589 55.530 56.100 0.031 0.000 0.884 103 R CB 0.828 31.146 30.300 0.031 0.000 1.173 103 R HN 0.603 nan 8.270 nan 0.000 0.464 104 R N 3.024 123.536 120.500 0.020 0.000 3.416 104 R HA -0.207 4.143 4.340 0.017 0.000 0.263 104 R C 0.574 176.880 176.300 0.009 0.000 1.053 104 R CA 0.841 56.949 56.100 0.012 0.000 0.705 104 R CB -1.715 28.587 30.300 0.003 0.000 1.124 104 R HN 1.170 nan 8.270 nan 0.000 0.444 105 G N -0.342 108.467 108.800 0.015 0.000 2.168 105 G HA2 -0.372 3.598 3.960 0.017 0.000 0.257 105 G HA3 -0.372 3.598 3.960 0.017 0.000 0.257 105 G C 0.011 174.921 174.900 0.018 0.000 0.997 105 G CA 0.968 46.077 45.100 0.015 0.000 0.708 105 G HN 0.372 nan 8.290 nan 0.000 0.520 106 K N 0.214 120.627 120.400 0.022 0.000 2.259 106 K HA 0.434 4.764 4.320 0.017 0.000 0.252 106 K C -2.631 174.011 176.600 0.069 0.000 0.936 106 K CA -2.222 54.093 56.287 0.045 0.000 0.810 106 K CB 2.187 34.701 32.500 0.024 0.000 1.143 106 K HN -0.119 nan 8.250 nan 0.000 0.427 107 P HA -0.106 nan 4.420 nan 0.000 0.264 107 P C -0.248 177.125 177.300 0.121 0.000 1.179 107 P CA 0.385 63.517 63.100 0.054 0.000 0.763 107 P CB 0.275 31.981 31.700 0.010 0.000 0.806 108 T N -0.547 114.002 114.554 -0.009 0.000 2.828 108 T HA 0.060 4.420 4.350 0.017 0.000 0.290 108 T C 1.358 176.060 174.700 0.002 0.000 1.019 108 T CA -0.565 61.539 62.100 0.007 0.000 1.031 108 T CB 0.413 69.230 68.868 -0.085 0.000 1.001 108 T HN 0.342 nan 8.240 nan 0.000 0.531 109 N N 1.259 120.061 118.700 0.170 0.000 2.036 109 N HA -0.262 4.488 4.740 0.017 0.000 0.195 109 N C 1.911 177.516 175.510 0.158 0.000 1.037 109 N CA 2.282 55.490 53.050 0.264 0.000 0.855 109 N CB -0.556 38.104 38.487 0.289 0.000 1.033 109 N HN 0.927 nan 8.380 nan 0.000 0.423 110 H N 0.202 119.351 119.070 0.133 0.000 2.421 110 H HA -0.076 4.487 4.556 0.013 0.000 0.298 110 H C 1.963 177.307 175.328 0.028 0.000 1.087 110 H CA 1.361 57.459 56.048 0.084 0.000 1.330 110 H CB -0.377 29.423 29.762 0.064 0.000 1.388 110 H HN 0.254 nan 8.280 nan 0.000 0.526 111 K N 1.334 121.447 120.400 -0.477 0.000 2.147 111 K HA -0.054 4.276 4.320 0.017 0.000 0.205 111 K C 1.997 178.463 176.600 -0.223 0.000 1.049 111 K CA 1.265 57.384 56.287 -0.280 0.000 0.936 111 K CB 0.201 32.506 32.500 -0.325 0.000 0.722 111 K HN 0.175 nan 8.250 nan 0.000 0.446 112 V N -0.155 119.571 119.914 -0.313 0.000 2.500 112 V HA -0.093 4.037 4.120 0.017 0.000 0.243 112 V C 1.230 176.933 176.094 -0.650 0.000 1.039 112 V CA 1.159 63.115 62.300 -0.573 0.000 1.053 112 V CB -0.311 30.920 31.823 -0.986 0.000 0.695 112 V HN 0.265 nan 8.190 nan 0.000 0.463 113 Y N 0.209 120.423 120.300 -0.144 0.000 2.430 113 Y HA 0.582 5.129 4.550 -0.005 0.000 0.248 113 Y C 1.193 177.077 175.900 -0.026 0.000 1.108 113 Y CA 0.287 58.336 58.100 -0.085 0.000 1.264 113 Y CB 0.654 39.066 38.460 -0.081 0.000 1.172 113 Y HN 0.308 nan 8.280 nan 0.000 0.520 114 G N 0.641 109.507 108.800 0.110 0.000 2.650 114 G HA2 -0.175 3.795 3.960 0.017 0.000 0.686 114 G HA3 -0.175 3.795 3.960 0.017 0.000 0.686 114 G C 0.182 175.170 174.900 0.148 0.000 1.205 114 G CA -0.352 44.812 45.100 0.107 0.000 0.781 114 G HN 0.201 nan 8.290 nan 0.000 0.648 115 E N 0.099 120.366 120.200 0.112 0.000 2.077 115 E HA -0.177 4.183 4.350 0.017 0.000 0.193 115 E C 2.269 178.897 176.600 0.047 0.000 0.989 115 E CA 1.635 58.076 56.400 0.069 0.000 0.800 115 E CB -0.049 29.648 29.700 -0.005 0.000 0.746 115 E HN 0.718 nan 8.360 nan 0.000 0.452 116 D N 0.767 121.191 120.400 0.039 0.000 2.104 116 D HA -0.160 4.490 4.640 0.017 0.000 0.194 116 D C 2.018 178.344 176.300 0.043 0.000 0.994 116 D CA 1.090 55.107 54.000 0.029 0.000 0.830 116 D CB -0.664 40.150 40.800 0.023 0.000 0.959 116 D HN 0.097 nan 8.370 nan 0.000 0.452 117 V N 1.193 121.146 119.914 0.065 0.000 2.453 117 V HA -0.102 4.028 4.120 0.017 0.000 0.247 117 V C 2.848 178.975 176.094 0.055 0.000 1.048 117 V CA 1.503 63.834 62.300 0.052 0.000 1.049 117 V CB -0.821 31.050 31.823 0.079 0.000 0.672 117 V HN 0.403 nan 8.190 nan 0.000 0.457 118 A N 0.131 123.016 122.820 0.109 0.000 1.858 118 A HA -0.169 4.161 4.320 0.017 0.000 0.216 118 A C 2.406 180.088 177.584 0.164 0.000 1.190 118 A CA 2.172 54.295 52.037 0.144 0.000 0.617 118 A CB -0.783 18.350 19.000 0.221 0.000 0.827 118 A HN 0.310 nan 8.150 nan 0.000 0.443 119 V N 0.310 120.292 119.914 0.114 0.000 2.252 119 V HA -0.316 3.814 4.120 0.017 0.000 0.249 119 V C 2.596 178.816 176.094 0.211 0.000 1.056 119 V CA 2.250 64.621 62.300 0.119 0.000 1.022 119 V CB -0.900 30.900 31.823 -0.037 0.000 0.641 119 V HN 0.579 nan 8.190 nan 0.000 0.445 120 L N -0.096 121.184 121.223 0.094 0.000 2.093 120 L HA -0.113 4.236 4.340 0.017 0.000 0.208 120 L C 2.723 179.609 176.870 0.026 0.000 1.085 120 L CA 1.349 56.224 54.840 0.058 0.000 0.755 120 L CB -0.849 41.219 42.059 0.016 0.000 0.904 120 L HN 0.372 nan 8.230 nan 0.000 0.435 121 A N 0.546 123.370 122.820 0.005 0.000 1.933 121 A HA -0.127 4.203 4.320 0.017 0.000 0.218 121 A C 2.410 179.971 177.584 -0.037 0.000 1.175 121 A CA 1.760 53.765 52.037 -0.054 0.000 0.628 121 A CB -1.140 17.806 19.000 -0.089 0.000 0.814 121 A HN 0.438 nan 8.150 nan 0.000 0.444 122 G N -0.304 108.499 108.800 0.006 0.000 2.404 122 G HA2 -0.207 3.763 3.960 0.017 0.000 0.215 122 G HA3 -0.207 3.763 3.960 0.017 0.000 0.215 122 G C 1.147 175.971 174.900 -0.126 0.000 1.174 122 G CA 1.165 46.162 45.100 -0.171 0.000 0.780 122 G HN 0.445 nan 8.290 nan 0.000 0.537 123 D N 1.011 121.437 120.400 0.044 0.000 2.117 123 D HA -0.015 4.634 4.640 0.017 0.000 0.197 123 D C 2.812 179.141 176.300 0.049 0.000 0.987 123 D CA 1.209 55.255 54.000 0.076 0.000 0.829 123 D CB -0.444 40.423 40.800 0.112 0.000 0.961 123 D HN 0.293 nan 8.370 nan 0.000 0.460 124 A N 0.538 123.368 122.820 0.017 0.000 1.902 124 A HA -0.107 4.223 4.320 0.017 0.000 0.217 124 A C 2.373 179.982 177.584 0.042 0.000 1.181 124 A CA 0.870 52.909 52.037 0.003 0.000 0.623 124 A CB -0.774 18.174 19.000 -0.087 0.000 0.818 124 A HN 0.201 nan 8.150 nan 0.000 0.443 125 L N -0.824 120.404 121.223 0.010 0.000 2.083 125 L HA -0.151 4.199 4.340 0.017 0.000 0.209 125 L C 2.588 179.497 176.870 0.066 0.000 1.083 125 L CA 1.105 55.970 54.840 0.041 0.000 0.752 125 L CB -0.401 41.645 42.059 -0.023 0.000 0.899 125 L HN 0.490 nan 8.230 nan 0.000 0.433 126 L N -0.440 120.812 121.223 0.049 0.000 1.989 126 L HA -0.261 4.089 4.340 0.017 0.000 0.211 126 L C 2.869 179.875 176.870 0.226 0.000 1.071 126 L CA 2.013 56.916 54.840 0.103 0.000 0.749 126 L CB -0.199 41.923 42.059 0.104 0.000 0.890 126 L HN 0.442 nan 8.230 nan 0.000 0.431 127 S N -1.149 114.682 115.700 0.219 0.000 2.383 127 S HA -0.254 4.226 4.470 0.017 0.000 0.227 127 S C 1.953 176.726 174.600 0.288 0.000 1.026 127 S CA 1.133 59.496 58.200 0.271 0.000 0.981 127 S CB -1.011 62.295 63.200 0.178 0.000 0.818 127 S HN 0.508 nan 8.310 nan 0.000 0.472 128 F N 2.349 122.348 119.950 0.083 0.000 2.407 128 F HA 0.197 4.736 4.527 0.021 0.000 0.299 128 F C 2.476 178.309 175.800 0.055 0.000 1.097 128 F CA 0.430 58.470 58.000 0.065 0.000 1.422 128 F CB -0.343 38.666 39.000 0.016 0.000 1.067 128 F HN 0.313 nan 8.300 nan 0.000 0.539 129 A N 0.359 123.148 122.820 -0.052 0.000 1.877 129 A HA -0.184 4.146 4.320 0.017 0.000 0.216 129 A C 1.895 179.264 177.584 -0.358 0.000 1.186 129 A CA 1.710 53.597 52.037 -0.250 0.000 0.620 129 A CB -1.331 17.477 19.000 -0.320 0.000 0.822 129 A HN 0.405 nan 8.150 nan 0.000 0.443 130 F N -0.130 119.788 119.950 -0.054 0.000 2.134 130 F HA -0.103 4.434 4.527 0.015 0.000 0.299 130 F C 2.358 178.100 175.800 -0.097 0.000 1.097 130 F CA 1.587 59.553 58.000 -0.056 0.000 1.264 130 F CB -0.493 38.495 39.000 -0.019 0.000 1.001 130 F HN 0.371 nan 8.300 nan 0.000 0.479 131 E N -0.630 119.592 120.200 0.037 0.000 2.058 131 E HA -0.307 4.053 4.350 0.017 0.000 0.194 131 E C 2.160 178.635 176.600 -0.209 0.000 0.997 131 E CA 1.561 57.931 56.400 -0.050 0.000 0.801 131 E CB -0.209 29.505 29.700 0.023 0.000 0.746 131 E HN 0.472 nan 8.360 nan 0.000 0.450 132 H N 0.059 118.771 119.070 -0.596 0.000 2.321 132 H HA -0.128 4.438 4.556 0.018 0.000 0.300 132 H C 2.011 177.186 175.328 -0.255 0.000 1.087 132 H CA 1.713 57.438 56.048 -0.539 0.000 1.319 132 H CB -0.306 29.009 29.762 -0.746 0.000 1.379 132 H HN 0.216 nan 8.280 nan 0.000 0.501 133 L N 0.396 121.482 121.223 -0.229 0.000 2.012 133 L HA -0.124 4.226 4.340 0.017 0.000 0.210 133 L C 2.382 179.168 176.870 -0.140 0.000 1.073 133 L CA 2.285 57.016 54.840 -0.182 0.000 0.748 133 L CB -1.308 40.669 42.059 -0.137 0.000 0.891 133 L HN 0.366 nan 8.230 nan 0.000 0.431 134 A N -1.888 120.883 122.820 -0.081 0.000 1.897 134 A HA -0.096 4.234 4.320 0.017 0.000 0.215 134 A C 2.315 179.856 177.584 -0.072 0.000 1.181 134 A CA 1.813 53.825 52.037 -0.042 0.000 0.620 134 A CB -0.678 18.330 19.000 0.014 0.000 0.821 134 A HN 0.539 nan 8.150 nan 0.000 0.443 135 S N -0.873 114.765 115.700 -0.103 0.000 2.456 135 S HA 0.286 4.766 4.470 0.017 0.000 0.224 135 S C 2.013 176.537 174.600 -0.125 0.000 1.035 135 S CA 0.617 58.767 58.200 -0.083 0.000 0.940 135 S CB 0.070 63.247 63.200 -0.039 0.000 0.799 135 S HN 0.716 nan 8.310 nan 0.000 0.508 136 A N 1.208 123.875 122.820 -0.255 0.000 2.095 136 A HA 0.247 4.577 4.320 0.017 0.000 0.212 136 A C 1.050 178.493 177.584 -0.235 0.000 1.162 136 A CA 0.251 52.107 52.037 -0.302 0.000 0.753 136 A CB -0.408 18.191 19.000 -0.669 0.000 0.840 136 A HN 0.338 nan 8.150 nan 0.000 0.468 137 T N 1.664 116.091 114.554 -0.212 0.000 2.902 137 T HA 0.205 4.565 4.350 0.017 0.000 0.301 137 T C 0.559 175.209 174.700 -0.084 0.000 1.012 137 T CA 0.441 62.461 62.100 -0.134 0.000 1.151 137 T CB 0.472 69.276 68.868 -0.108 0.000 0.946 137 T HN 0.376 nan 8.240 nan 0.000 0.542 138 S N 2.383 118.044 115.700 -0.064 0.000 2.561 138 S HA -0.034 4.446 4.470 0.017 0.000 0.294 138 S C 1.728 176.308 174.600 -0.034 0.000 1.294 138 S CA -0.065 58.110 58.200 -0.042 0.000 1.055 138 S CB 0.205 63.386 63.200 -0.032 0.000 0.819 138 S HN 0.855 nan 8.310 nan 0.000 0.503 139 S N 3.032 118.716 115.700 -0.026 0.000 2.507 139 S HA -0.080 4.400 4.470 0.017 0.000 0.235 139 S C 1.201 175.792 174.600 -0.016 0.000 0.988 139 S CA 1.040 59.228 58.200 -0.020 0.000 0.944 139 S CB -0.452 62.739 63.200 -0.015 0.000 0.762 139 S HN 0.861 nan 8.310 nan 0.000 0.526 140 E N 0.893 121.083 120.200 -0.016 0.000 2.204 140 E HA 0.024 4.384 4.350 0.017 0.000 0.194 140 E C -0.050 176.542 176.600 -0.013 0.000 0.989 140 E CA 0.522 56.914 56.400 -0.013 0.000 0.824 140 E CB -0.132 29.560 29.700 -0.013 0.000 0.756 140 E HN 0.381 nan 8.360 nan 0.000 0.477 141 V N 2.920 122.824 119.914 -0.017 0.000 2.508 141 V HA -0.023 4.107 4.120 0.017 0.000 0.281 141 V C 0.485 176.571 176.094 -0.012 0.000 1.041 141 V CA -0.418 61.873 62.300 -0.015 0.000 1.016 141 V CB 1.007 32.817 31.823 -0.021 0.000 0.984 141 V HN 0.204 nan 8.190 nan 0.000 0.478 142 S N 5.798 121.494 115.700 -0.008 0.000 2.552 142 S HA 0.097 4.577 4.470 0.017 0.000 0.289 142 S C -1.581 173.016 174.600 -0.006 0.000 1.304 142 S CA -0.659 57.537 58.200 -0.006 0.000 1.063 142 S CB 0.610 63.809 63.200 -0.003 0.000 0.848 142 S HN 0.614 nan 8.310 nan 0.000 0.499 143 P HA -0.046 nan 4.420 nan 0.000 0.218 143 P C 1.573 178.873 177.300 -0.001 0.000 1.148 143 P CA 1.607 64.704 63.100 -0.004 0.000 0.822 143 P CB -0.203 31.495 31.700 -0.004 0.000 0.784 144 A N -0.022 122.798 122.820 0.001 0.000 1.978 144 A HA -0.234 4.096 4.320 0.017 0.000 0.220 144 A C 2.262 179.849 177.584 0.005 0.000 1.170 144 A CA 1.526 53.566 52.037 0.004 0.000 0.636 144 A CB -0.991 18.011 19.000 0.004 0.000 0.810 144 A HN 0.107 nan 8.150 nan 0.000 0.448 145 R N -0.881 119.620 120.500 0.003 0.000 2.073 145 R HA -0.038 4.311 4.340 0.017 0.000 0.229 145 R C 2.033 178.335 176.300 0.003 0.000 1.120 145 R CA 1.323 57.425 56.100 0.003 0.000 0.967 145 R CB -0.458 29.841 30.300 -0.001 0.000 0.862 145 R HN 0.397 nan 8.270 nan 0.000 0.436 146 V N 0.542 120.455 119.914 -0.001 0.000 2.343 146 V HA -0.216 3.914 4.120 0.017 0.000 0.247 146 V C 2.326 178.430 176.094 0.016 0.000 1.051 146 V CA 1.570 63.870 62.300 -0.000 0.000 1.036 146 V CB -0.368 31.449 31.823 -0.009 0.000 0.654 146 V HN 0.120 nan 8.190 nan 0.000 0.451 147 V N 0.165 120.088 119.914 0.016 0.000 2.332 147 V HA -0.293 3.837 4.120 0.017 0.000 0.248 147 V C 2.587 178.699 176.094 0.030 0.000 1.055 147 V CA 2.520 64.834 62.300 0.023 0.000 1.038 147 V CB -0.809 31.023 31.823 0.014 0.000 0.651 147 V HN 0.521 nan 8.190 nan 0.000 0.450 148 R N 0.112 120.626 120.500 0.024 0.000 2.092 148 R HA -0.102 4.248 4.340 0.017 0.000 0.231 148 R C 2.292 178.612 176.300 0.034 0.000 1.119 148 R CA 1.463 57.579 56.100 0.026 0.000 0.970 148 R CB -0.370 29.942 30.300 0.019 0.000 0.864 148 R HN 0.475 nan 8.270 nan 0.000 0.440 149 A N 0.502 123.339 122.820 0.029 0.000 1.902 149 A HA -0.096 4.234 4.320 0.017 0.000 0.217 149 A C 2.249 179.871 177.584 0.063 0.000 1.181 149 A CA 1.507 53.562 52.037 0.029 0.000 0.623 149 A CB -0.566 18.438 19.000 0.007 0.000 0.818 149 A HN 0.214 nan 8.150 nan 0.000 0.443 150 V N 0.033 120.004 119.914 0.096 0.000 2.287 150 V HA -0.244 3.886 4.120 0.017 0.000 0.248 150 V C 2.836 179.060 176.094 0.218 0.000 1.053 150 V CA 2.137 64.563 62.300 0.209 0.000 1.027 150 V CB -1.524 30.408 31.823 0.182 0.000 0.646 150 V HN 0.618 nan 8.190 nan 0.000 0.447 151 G N -0.758 108.109 108.800 0.112 0.000 2.440 151 G HA2 -0.226 3.744 3.960 0.017 0.000 0.218 151 G HA3 -0.226 3.744 3.960 0.017 0.000 0.218 151 G C 1.513 176.468 174.900 0.093 0.000 1.154 151 G CA 0.755 45.904 45.100 0.082 0.000 0.767 151 G HN 0.499 nan 8.290 nan 0.000 0.552 152 E N -0.076 120.171 120.200 0.079 0.000 2.072 152 E HA -0.059 4.301 4.350 0.017 0.000 0.191 152 E C 2.522 179.165 176.600 0.073 0.000 0.985 152 E CA 0.526 56.962 56.400 0.060 0.000 0.801 152 E CB -0.366 29.356 29.700 0.037 0.000 0.750 152 E HN 0.354 nan 8.360 nan 0.000 0.452 153 L N 1.153 122.429 121.223 0.089 0.000 2.012 153 L HA -0.128 4.222 4.340 0.017 0.000 0.210 153 L C 2.219 179.202 176.870 0.189 0.000 1.073 153 L CA 2.142 57.023 54.840 0.068 0.000 0.748 153 L CB -0.731 41.294 42.059 -0.057 0.000 0.891 153 L HN 0.030 nan 8.230 nan 0.000 0.431 154 A N -1.023 122.000 122.820 0.338 0.000 1.969 154 A HA -0.224 4.106 4.320 0.017 0.000 0.218 154 A C 2.428 180.109 177.584 0.161 0.000 1.169 154 A CA 1.674 53.912 52.037 0.335 0.000 0.635 154 A CB -0.567 18.530 19.000 0.163 0.000 0.810 154 A HN 0.483 nan 8.150 nan 0.000 0.445 155 K N -0.161 120.307 120.400 0.114 0.000 2.063 155 K HA -0.120 4.210 4.320 0.017 0.000 0.208 155 K C 1.988 178.632 176.600 0.074 0.000 1.048 155 K CA 1.222 57.556 56.287 0.078 0.000 0.928 155 K CB -0.293 32.242 32.500 0.058 0.000 0.713 155 K HN 0.389 nan 8.250 nan 0.000 0.442 156 A N 0.547 123.408 122.820 0.069 0.000 2.121 156 A HA -0.050 4.280 4.320 0.017 0.000 0.218 156 A C 1.826 179.451 177.584 0.068 0.000 1.154 156 A CA 1.005 53.072 52.037 0.049 0.000 0.679 156 A CB -0.349 18.666 19.000 0.025 0.000 0.795 156 A HN 0.328 nan 8.150 nan 0.000 0.458 157 I N -1.562 119.066 120.570 0.097 0.000 2.731 157 I HA 0.097 4.277 4.170 0.017 0.000 0.260 157 I C 1.996 178.175 176.117 0.103 0.000 1.138 157 I CA 0.507 61.870 61.300 0.104 0.000 1.461 157 I CB -0.326 37.760 38.000 0.143 0.000 1.128 157 I HN 0.339 nan 8.210 nan 0.000 0.438 158 G N 0.678 109.538 108.800 0.101 0.000 2.975 158 G HA2 0.032 4.002 3.960 0.017 0.000 0.159 158 G HA3 0.032 4.002 3.960 0.017 0.000 0.159 158 G C 1.136 176.097 174.900 0.102 0.000 1.525 158 G CA 0.684 45.839 45.100 0.093 0.000 1.075 158 G HN 0.253 nan 8.290 nan 0.000 0.574 159 T N -2.051 112.559 114.554 0.093 0.000 3.160 159 T HA 0.129 4.489 4.350 0.017 0.000 0.257 159 T C 1.110 175.891 174.700 0.136 0.000 1.147 159 T CA 1.272 63.433 62.100 0.102 0.000 1.064 159 T CB 0.050 68.966 68.868 0.079 0.000 0.949 159 T HN 0.482 nan 8.240 nan 0.000 0.526 160 E N 0.189 120.475 120.200 0.144 0.000 2.558 160 E HA 0.435 4.795 4.350 0.017 0.000 0.205 160 E C 0.942 177.669 176.600 0.212 0.000 1.006 160 E CA -0.395 56.120 56.400 0.190 0.000 0.961 160 E CB 0.807 30.578 29.700 0.118 0.000 1.044 160 E HN 0.654 nan 8.360 nan 0.000 0.465 161 G N -0.122 108.804 108.800 0.211 0.000 3.008 161 G HA2 0.115 4.085 3.960 0.017 0.000 0.148 161 G HA3 0.115 4.085 3.960 0.017 0.000 0.148 161 G C 0.483 175.470 174.900 0.146 0.000 1.184 161 G CA -0.627 44.556 45.100 0.138 0.000 1.087 161 G HN 0.033 nan 8.290 nan 0.000 0.602 162 L N 0.439 121.724 121.223 0.104 0.000 2.013 162 L HA -0.128 4.222 4.340 0.017 0.000 0.212 162 L C 3.018 179.955 176.870 0.112 0.000 1.073 162 L CA 1.211 56.113 54.840 0.103 0.000 0.753 162 L CB -0.601 41.511 42.059 0.089 0.000 0.890 162 L HN 0.253 nan 8.230 nan 0.000 0.432 163 V N -0.156 119.823 119.914 0.109 0.000 2.343 163 V HA -0.298 3.832 4.120 0.017 0.000 0.247 163 V C 2.741 178.898 176.094 0.106 0.000 1.051 163 V CA 1.778 64.140 62.300 0.103 0.000 1.036 163 V CB -0.884 30.996 31.823 0.094 0.000 0.654 163 V HN 0.501 nan 8.190 nan 0.000 0.451 164 A N 0.510 123.400 122.820 0.117 0.000 1.908 164 A HA -0.148 4.182 4.320 0.017 0.000 0.218 164 A C 2.429 180.123 177.584 0.183 0.000 1.181 164 A CA 2.103 54.219 52.037 0.131 0.000 0.627 164 A CB -1.298 17.754 19.000 0.087 0.000 0.818 164 A HN 0.538 nan 8.150 nan 0.000 0.445 165 G N -1.013 107.877 108.800 0.150 0.000 2.446 165 G HA2 -0.295 3.675 3.960 0.017 0.000 0.217 165 G HA3 -0.295 3.675 3.960 0.017 0.000 0.217 165 G C 1.647 176.623 174.900 0.127 0.000 1.168 165 G CA 1.426 46.620 45.100 0.158 0.000 0.771 165 G HN 0.562 nan 8.290 nan 0.000 0.551 166 Q N -0.064 119.801 119.800 0.109 0.000 2.046 166 Q HA 0.016 4.366 4.340 0.017 0.000 0.200 166 Q C 2.529 178.572 176.000 0.071 0.000 0.975 166 Q CA 1.533 57.388 55.803 0.087 0.000 0.836 166 Q CB -0.740 28.051 28.738 0.088 0.000 0.896 166 Q HN 0.227 nan 8.270 nan 0.000 0.428 167 V N -0.636 119.320 119.914 0.071 0.000 2.407 167 V HA -0.183 3.947 4.120 0.017 0.000 0.248 167 V C 1.967 178.083 176.094 0.036 0.000 1.055 167 V CA 1.782 64.111 62.300 0.048 0.000 1.049 167 V CB -0.183 31.665 31.823 0.041 0.000 0.662 167 V HN 0.329 nan 8.190 nan 0.000 0.455 168 V N 0.168 120.104 119.914 0.037 0.000 2.379 168 V HA -0.175 3.955 4.120 0.017 0.000 0.245 168 V C 2.408 178.518 176.094 0.027 0.000 1.044 168 V CA 2.207 64.503 62.300 -0.006 0.000 1.036 168 V CB -0.733 31.030 31.823 -0.099 0.000 0.664 168 V HN 0.631 nan 8.190 nan 0.000 0.453 169 D N 0.894 121.301 120.400 0.011 0.000 2.104 169 D HA -0.168 4.482 4.640 0.017 0.000 0.194 169 D C 1.891 178.236 176.300 0.075 0.000 0.994 169 D CA 1.894 55.907 54.000 0.022 0.000 0.830 169 D CB -0.201 40.616 40.800 0.028 0.000 0.959 169 D HN 0.596 nan 8.370 nan 0.000 0.452 170 I N -0.799 119.806 120.570 0.059 0.000 3.444 170 I HA 0.071 4.251 4.170 0.017 0.000 0.287 170 I C 0.673 176.815 176.117 0.043 0.000 1.302 170 I CA -0.113 61.217 61.300 0.049 0.000 1.368 170 I CB -0.318 37.704 38.000 0.038 0.000 1.048 170 I HN -0.096 nan 8.210 nan 0.000 0.487 171 S N 0.456 116.188 115.700 0.053 0.000 2.652 171 S HA 0.404 4.884 4.470 0.017 0.000 0.270 171 S C 0.449 175.061 174.600 0.020 0.000 1.243 171 S CA -0.206 58.013 58.200 0.031 0.000 0.999 171 S CB 1.746 64.960 63.200 0.024 0.000 0.973 171 S HN 0.239 nan 8.310 nan 0.000 0.544 172 S N -0.125 115.572 115.700 -0.006 0.000 2.825 172 S HA 0.251 4.730 4.470 0.017 0.000 0.242 172 S C 0.413 174.991 174.600 -0.038 0.000 0.980 172 S CA -0.420 57.764 58.200 -0.027 0.000 1.107 172 S CB -0.087 63.101 63.200 -0.020 0.000 1.172 172 S HN 0.801 nan 8.310 nan 0.000 0.483 173 E N 1.489 121.664 120.200 -0.042 0.000 2.140 173 E HA 0.307 4.667 4.350 0.017 0.000 0.191 173 E C 1.439 178.001 176.600 -0.063 0.000 0.973 173 E CA 1.557 57.930 56.400 -0.045 0.000 0.829 173 E CB -0.226 29.450 29.700 -0.039 0.000 0.781 173 E HN 0.718 nan 8.360 nan 0.000 0.466 174 G N 0.224 108.970 108.800 -0.091 0.000 2.136 174 G HA2 -0.252 3.718 3.960 0.017 0.000 0.242 174 G HA3 -0.252 3.718 3.960 0.017 0.000 0.242 174 G C 0.670 175.511 174.900 -0.099 0.000 0.989 174 G CA 0.504 45.532 45.100 -0.120 0.000 0.682 174 G HN 0.279 nan 8.290 nan 0.000 0.522 175 L N 1.414 122.588 121.223 -0.082 0.000 2.376 175 L HA 0.173 4.523 4.340 0.017 0.000 0.219 175 L C 2.101 178.930 176.870 -0.069 0.000 1.133 175 L CA 2.228 57.028 54.840 -0.067 0.000 0.816 175 L CB -0.100 41.923 42.059 -0.061 0.000 0.933 175 L HN 0.538 nan 8.230 nan 0.000 0.449 176 D N -1.995 118.359 120.400 -0.078 0.000 2.388 176 D HA -0.011 4.639 4.640 0.017 0.000 0.221 176 D C 0.738 177.005 176.300 -0.055 0.000 1.133 176 D CA 0.066 54.030 54.000 -0.060 0.000 0.831 176 D CB -0.396 40.378 40.800 -0.044 0.000 0.962 176 D HN 0.223 nan 8.370 nan 0.000 0.502 177 L N 0.761 121.935 121.223 -0.081 0.000 2.990 177 L HA 0.291 4.641 4.340 0.017 0.000 0.231 177 L C 1.220 178.059 176.870 -0.052 0.000 1.341 177 L CA -0.332 54.459 54.840 -0.082 0.000 1.208 177 L CB -0.278 41.710 42.059 -0.117 0.000 1.571 177 L HN -0.088 nan 8.230 nan 0.000 0.453 178 N N 0.659 119.338 118.700 -0.035 0.000 2.409 178 N HA -0.102 4.648 4.740 0.017 0.000 0.179 178 N C 0.891 176.389 175.510 -0.020 0.000 1.032 178 N CA 0.480 53.515 53.050 -0.025 0.000 0.898 178 N CB 0.368 38.844 38.487 -0.017 0.000 0.971 178 N HN 0.638 nan 8.380 nan 0.000 0.441 179 N N -1.565 117.124 118.700 -0.018 0.000 2.669 179 N HA 0.095 4.845 4.740 0.017 0.000 0.306 179 N C 0.520 176.015 175.510 -0.025 0.000 1.352 179 N CA -0.072 52.969 53.050 -0.016 0.000 0.886 179 N CB 0.445 38.928 38.487 -0.006 0.000 1.107 179 N HN -0.097 nan 8.380 nan 0.000 0.534 180 V N -5.556 114.344 119.914 -0.024 0.000 3.271 180 V HA 0.609 4.739 4.120 0.017 0.000 0.327 180 V C 0.886 176.957 176.094 -0.037 0.000 1.389 180 V CA 0.281 62.562 62.300 -0.032 0.000 1.156 180 V CB -0.431 31.377 31.823 -0.025 0.000 1.103 180 V HN 1.053 nan 8.190 nan 0.000 0.453 181 G N 0.253 109.035 108.800 -0.029 0.000 2.425 181 G HA2 -0.193 3.777 3.960 0.017 0.000 0.177 181 G HA3 -0.193 3.777 3.960 0.017 0.000 0.177 181 G C 0.298 175.206 174.900 0.012 0.000 0.999 181 G CA 0.174 45.261 45.100 -0.021 0.000 0.723 181 G HN 0.349 nan 8.290 nan 0.000 0.491 182 L N 1.962 123.186 121.223 0.000 0.000 2.046 182 L HA 0.133 4.483 4.340 0.017 0.000 0.208 182 L C 2.777 179.681 176.870 0.057 0.000 1.077 182 L CA 3.133 57.976 54.840 0.004 0.000 0.747 182 L CB -0.421 41.641 42.059 0.005 0.000 0.896 182 L HN 0.620 nan 8.230 nan 0.000 0.432 183 E N -2.262 117.982 120.200 0.074 0.000 2.106 183 E HA -0.313 4.047 4.350 0.017 0.000 0.192 183 E C 2.090 178.785 176.600 0.158 0.000 0.984 183 E CA 1.363 57.832 56.400 0.115 0.000 0.806 183 E CB -0.732 29.022 29.700 0.090 0.000 0.750 183 E HN 0.644 nan 8.360 nan 0.000 0.458 184 H N 0.867 119.945 119.070 0.013 0.000 2.290 184 H HA -0.138 4.428 4.556 0.016 0.000 0.298 184 H C 2.042 177.378 175.328 0.012 0.000 1.087 184 H CA 1.911 57.956 56.048 -0.004 0.000 1.291 184 H CB -0.198 29.533 29.762 -0.053 0.000 1.369 184 H HN 0.216 nan 8.280 nan 0.000 0.492 185 L N 0.909 122.133 121.223 0.003 0.000 2.012 185 L HA -0.141 4.209 4.340 0.017 0.000 0.210 185 L C 2.098 178.883 176.870 -0.141 0.000 1.073 185 L CA 1.909 56.621 54.840 -0.213 0.000 0.748 185 L CB -0.526 41.359 42.059 -0.290 0.000 0.891 185 L HN 0.221 nan 8.230 nan 0.000 0.431 186 K N -1.578 118.885 120.400 0.105 0.000 2.057 186 K HA -0.199 4.131 4.320 0.017 0.000 0.206 186 K C 2.116 178.855 176.600 0.231 0.000 1.050 186 K CA 1.638 58.089 56.287 0.273 0.000 0.935 186 K CB -0.443 32.238 32.500 0.302 0.000 0.715 186 K HN 0.257 nan 8.250 nan 0.000 0.439 187 F N 2.038 122.032 119.950 0.073 0.000 2.069 187 F HA -0.238 4.298 4.527 0.016 0.000 0.298 187 F C 1.935 177.820 175.800 0.143 0.000 1.113 187 F CA 1.451 59.524 58.000 0.122 0.000 1.214 187 F CB -0.191 38.804 39.000 -0.008 0.000 0.978 187 F HN -0.106 nan 8.300 nan 0.000 0.474 188 I N -0.459 120.206 120.570 0.159 0.000 2.163 188 I HA -0.382 3.797 4.170 0.017 0.000 0.243 188 I C 2.315 178.471 176.117 0.066 0.000 1.085 188 I CA 2.053 63.368 61.300 0.024 0.000 1.347 188 I CB -0.734 37.143 38.000 -0.205 0.000 1.044 188 I HN 0.227 nan 8.210 nan 0.000 0.408 189 H N -0.105 119.034 119.070 0.115 0.000 2.395 189 H HA -0.056 4.510 4.556 0.016 0.000 0.299 189 H C 2.315 177.668 175.328 0.042 0.000 1.070 189 H CA 0.769 56.888 56.048 0.118 0.000 1.356 189 H CB 0.120 30.006 29.762 0.206 0.000 1.401 189 H HN 0.237 nan 8.280 nan 0.000 0.524 190 L N -0.274 121.013 121.223 0.108 0.000 2.093 190 L HA -0.202 4.148 4.340 0.017 0.000 0.208 190 L C 2.009 178.705 176.870 -0.290 0.000 1.085 190 L CA 1.359 56.131 54.840 -0.113 0.000 0.755 190 L CB -0.173 41.753 42.059 -0.221 0.000 0.904 190 L HN 0.390 nan 8.230 nan 0.000 0.435 191 H N -0.949 117.995 119.070 -0.209 0.000 2.384 191 H HA -0.012 4.554 4.556 0.016 0.000 0.300 191 H C 2.075 177.368 175.328 -0.058 0.000 1.057 191 H CA 0.903 56.831 56.048 -0.199 0.000 1.370 191 H CB 0.187 29.721 29.762 -0.380 0.000 1.417 191 H HN 0.102 nan 8.280 nan 0.000 0.527 192 K N -0.540 119.927 120.400 0.111 0.000 2.228 192 K HA 0.029 4.359 4.320 0.017 0.000 0.202 192 K C 1.086 177.742 176.600 0.093 0.000 1.051 192 K CA 1.505 57.861 56.287 0.116 0.000 0.960 192 K CB 0.438 33.028 32.500 0.149 0.000 0.743 192 K HN 0.217 nan 8.250 nan 0.000 0.458 193 T N -0.217 114.384 114.554 0.078 0.000 3.114 193 T HA 0.129 4.489 4.350 0.017 0.000 0.240 193 T C 1.897 176.578 174.700 -0.033 0.000 0.983 193 T CA 0.437 62.554 62.100 0.028 0.000 1.151 193 T CB 0.048 68.957 68.868 0.068 0.000 0.974 193 T HN 0.138 nan 8.240 nan 0.000 0.442 194 A N 1.781 124.575 122.820 -0.044 0.000 1.898 194 A HA 0.252 4.582 4.320 0.017 0.000 0.216 194 A C 2.556 180.080 177.584 -0.100 0.000 1.181 194 A CA 1.879 53.864 52.037 -0.088 0.000 0.620 194 A CB -1.137 17.802 19.000 -0.102 0.000 0.819 194 A HN 0.484 nan 8.150 nan 0.000 0.442 195 A N -0.520 122.229 122.820 -0.118 0.000 1.892 195 A HA -0.118 4.212 4.320 0.017 0.000 0.218 195 A C 2.132 179.682 177.584 -0.056 0.000 1.188 195 A CA 1.912 53.886 52.037 -0.104 0.000 0.631 195 A CB -0.607 18.327 19.000 -0.110 0.000 0.822 195 A HN 0.681 nan 8.150 nan 0.000 0.447 196 L N -0.721 120.477 121.223 -0.042 0.000 2.240 196 L HA 0.070 4.420 4.340 0.017 0.000 0.211 196 L C 2.185 179.021 176.870 -0.056 0.000 1.106 196 L CA 1.208 56.027 54.840 -0.035 0.000 0.793 196 L CB -0.409 41.640 42.059 -0.017 0.000 0.927 196 L HN 0.382 nan 8.230 nan 0.000 0.446 197 L N -0.736 120.441 121.223 -0.076 0.000 2.046 197 L HA -0.215 4.135 4.340 0.017 0.000 0.208 197 L C 2.444 179.286 176.870 -0.047 0.000 1.077 197 L CA 1.432 56.225 54.840 -0.077 0.000 0.747 197 L CB -0.491 41.506 42.059 -0.104 0.000 0.896 197 L HN 0.297 nan 8.230 nan 0.000 0.432 198 E N -0.012 120.159 120.200 -0.049 0.000 2.097 198 E HA -0.275 4.085 4.350 0.017 0.000 0.196 198 E C 2.273 178.865 176.600 -0.014 0.000 1.000 198 E CA 1.322 57.706 56.400 -0.026 0.000 0.804 198 E CB -0.240 29.436 29.700 -0.040 0.000 0.740 198 E HN 0.531 nan 8.360 nan 0.000 0.454 199 A N 0.870 123.677 122.820 -0.021 0.000 1.933 199 A HA -0.179 4.151 4.320 0.017 0.000 0.218 199 A C 2.331 179.904 177.584 -0.019 0.000 1.175 199 A CA 1.648 53.677 52.037 -0.014 0.000 0.628 199 A CB -0.413 18.579 19.000 -0.013 0.000 0.814 199 A HN 0.139 nan 8.150 nan 0.000 0.444 200 S N 0.139 115.823 115.700 -0.026 0.000 2.356 200 S HA -0.070 4.410 4.470 0.017 0.000 0.223 200 S C 2.308 176.900 174.600 -0.014 0.000 1.032 200 S CA 1.306 59.490 58.200 -0.027 0.000 1.005 200 S CB -0.512 62.666 63.200 -0.036 0.000 0.867 200 S HN 0.803 nan 8.310 nan 0.000 0.449 201 A N 1.170 123.991 122.820 0.002 0.000 1.873 201 A HA 0.000 4.330 4.320 0.017 0.000 0.215 201 A C 2.369 179.954 177.584 0.001 0.000 1.186 201 A CA 1.352 53.396 52.037 0.013 0.000 0.616 201 A CB -0.941 18.098 19.000 0.066 0.000 0.823 201 A HN 0.322 nan 8.150 nan 0.000 0.442 202 V N -0.220 119.698 119.914 0.007 0.000 2.287 202 V HA -0.252 3.878 4.120 0.017 0.000 0.248 202 V C 2.531 178.625 176.094 -0.000 0.000 1.053 202 V CA 2.000 64.304 62.300 0.007 0.000 1.027 202 V CB -0.779 31.051 31.823 0.012 0.000 0.646 202 V HN 0.486 nan 8.190 nan 0.000 0.447 203 L N 0.895 122.113 121.223 -0.007 0.000 2.042 203 L HA -0.084 4.266 4.340 0.017 0.000 0.210 203 L C 2.529 179.389 176.870 -0.016 0.000 1.076 203 L CA 2.309 57.141 54.840 -0.013 0.000 0.749 203 L CB -1.504 40.540 42.059 -0.025 0.000 0.893 203 L HN 0.361 nan 8.230 nan 0.000 0.432 204 G N -1.242 107.546 108.800 -0.019 0.000 2.421 204 G HA2 -0.201 3.769 3.960 0.017 0.000 0.216 204 G HA3 -0.201 3.769 3.960 0.017 0.000 0.216 204 G C 1.649 176.537 174.900 -0.021 0.000 1.171 204 G CA 0.707 45.793 45.100 -0.024 0.000 0.775 204 G HN 0.514 nan 8.290 nan 0.000 0.543 205 G N 1.020 109.809 108.800 -0.019 0.000 2.446 205 G HA2 -0.187 3.783 3.960 0.017 0.000 0.217 205 G HA3 -0.187 3.783 3.960 0.017 0.000 0.217 205 G C 1.788 176.692 174.900 0.006 0.000 1.168 205 G CA 0.906 46.002 45.100 -0.005 0.000 0.771 205 G HN 0.444 nan 8.290 nan 0.000 0.551 206 I N 0.630 121.203 120.570 0.004 0.000 2.142 206 I HA -0.144 4.036 4.170 0.017 0.000 0.240 206 I C 2.541 178.658 176.117 -0.000 0.000 1.078 206 I CA 0.710 62.014 61.300 0.005 0.000 1.343 206 I CB -0.174 37.829 38.000 0.005 0.000 1.046 206 I HN 0.063 nan 8.210 nan 0.000 0.405 207 I N 0.895 121.461 120.570 -0.007 0.000 2.315 207 I HA -0.130 4.050 4.170 0.017 0.000 0.248 207 I C 2.571 178.682 176.117 -0.010 0.000 1.117 207 I CA 1.477 62.770 61.300 -0.012 0.000 1.404 207 I CB -1.963 36.025 38.000 -0.021 0.000 1.071 207 I HN 0.222 nan 8.210 nan 0.000 0.419 208 G N -0.093 108.702 108.800 -0.008 0.000 2.679 208 G HA2 0.129 4.099 3.960 0.017 0.000 0.212 208 G HA3 0.129 4.099 3.960 0.017 0.000 0.212 208 G C 1.343 176.245 174.900 0.003 0.000 1.137 208 G CA 0.691 45.788 45.100 -0.004 0.000 0.787 208 G HN 0.604 nan 8.290 nan 0.000 0.534 209 G N -1.445 107.358 108.800 0.005 0.000 2.134 209 G HA2 0.055 4.025 3.960 0.017 0.000 0.209 209 G HA3 0.055 4.025 3.960 0.017 0.000 0.209 209 G C 0.680 175.591 174.900 0.018 0.000 0.993 209 G CA 0.109 45.215 45.100 0.009 0.000 0.669 209 G HN 1.037 nan 8.290 nan 0.000 0.519 210 G N 0.515 109.330 108.800 0.025 0.000 2.554 210 G HA2 0.577 4.547 3.960 0.017 0.000 0.238 210 G HA3 0.577 4.547 3.960 0.017 0.000 0.238 210 G C 0.819 175.739 174.900 0.033 0.000 1.259 210 G CA 0.966 46.092 45.100 0.042 0.000 0.843 210 G HN 1.664 nan 8.290 nan 0.000 0.582 211 S N 0.846 116.567 115.700 0.035 0.000 2.600 211 S HA 0.106 4.586 4.470 0.017 0.000 0.265 211 S C 0.794 175.411 174.600 0.029 0.000 1.325 211 S CA -0.127 58.086 58.200 0.022 0.000 1.002 211 S CB 1.243 64.447 63.200 0.008 0.000 0.921 211 S HN 0.515 nan 8.310 nan 0.000 0.554 212 D N 0.758 121.170 120.400 0.020 0.000 2.123 212 D HA -0.114 4.536 4.640 0.017 0.000 0.196 212 D C 1.762 178.080 176.300 0.031 0.000 0.992 212 D CA 1.586 55.601 54.000 0.024 0.000 0.833 212 D CB -0.405 40.406 40.800 0.017 0.000 0.954 212 D HN 0.832 nan 8.370 nan 0.000 0.455 213 E N 0.540 120.754 120.200 0.022 0.000 2.058 213 E HA -0.202 4.157 4.350 0.017 0.000 0.194 213 E C 1.908 178.542 176.600 0.056 0.000 0.997 213 E CA 1.064 57.478 56.400 0.023 0.000 0.801 213 E CB 0.103 29.799 29.700 -0.006 0.000 0.746 213 E HN 0.331 nan 8.360 nan 0.000 0.450 214 E N 0.066 120.312 120.200 0.076 0.000 2.085 214 E HA -0.213 4.147 4.350 0.017 0.000 0.194 214 E C 2.152 178.852 176.600 0.165 0.000 0.994 214 E CA 1.175 57.691 56.400 0.194 0.000 0.801 214 E CB -0.107 29.724 29.700 0.218 0.000 0.743 214 E HN 0.354 nan 8.360 nan 0.000 0.453 215 I N 1.189 121.815 120.570 0.093 0.000 2.252 215 I HA -0.230 3.950 4.170 0.017 0.000 0.245 215 I C 2.251 178.406 176.117 0.063 0.000 1.102 215 I CA 0.858 62.194 61.300 0.061 0.000 1.385 215 I CB -0.108 37.917 38.000 0.041 0.000 1.064 215 I HN 0.014 nan 8.210 nan 0.000 0.414 216 E N 0.663 120.901 120.200 0.064 0.000 2.106 216 E HA -0.152 4.208 4.350 0.017 0.000 0.192 216 E C 2.273 178.922 176.600 0.082 0.000 0.984 216 E CA 0.798 57.234 56.400 0.060 0.000 0.806 216 E CB -0.263 29.465 29.700 0.047 0.000 0.750 216 E HN 0.359 nan 8.360 nan 0.000 0.458 217 R N 0.513 121.083 120.500 0.115 0.000 2.073 217 R HA -0.054 4.296 4.340 0.017 0.000 0.234 217 R C 2.640 179.024 176.300 0.141 0.000 1.134 217 R CA 0.700 56.892 56.100 0.153 0.000 0.952 217 R CB -1.037 29.422 30.300 0.266 0.000 0.850 217 R HN 0.248 nan 8.270 nan 0.000 0.433 218 L N 0.222 121.502 121.223 0.095 0.000 2.042 218 L HA -0.162 4.188 4.340 0.017 0.000 0.210 218 L C 2.904 179.850 176.870 0.126 0.000 1.076 218 L CA 1.414 56.294 54.840 0.067 0.000 0.749 218 L CB -0.422 41.633 42.059 -0.007 0.000 0.893 218 L HN 0.182 nan 8.230 nan 0.000 0.432 219 R N 0.559 121.107 120.500 0.081 0.000 2.073 219 R HA -0.225 4.125 4.340 0.017 0.000 0.234 219 R C 2.390 178.721 176.300 0.051 0.000 1.134 219 R CA 1.891 58.023 56.100 0.053 0.000 0.952 219 R CB -0.108 30.212 30.300 0.034 0.000 0.850 219 R HN 0.202 nan 8.270 nan 0.000 0.433 220 K N -0.434 120.008 120.400 0.070 0.000 2.097 220 K HA -0.175 4.155 4.320 0.017 0.000 0.205 220 K C 1.954 178.589 176.600 0.059 0.000 1.050 220 K CA 1.446 57.765 56.287 0.053 0.000 0.938 220 K CB -0.276 32.264 32.500 0.066 0.000 0.718 220 K HN 0.143 nan 8.250 nan 0.000 0.442 221 F N 1.103 121.039 119.950 -0.023 0.000 2.102 221 F HA -0.167 4.370 4.527 0.016 0.000 0.298 221 F C 1.911 177.681 175.800 -0.051 0.000 1.105 221 F CA 1.657 59.634 58.000 -0.039 0.000 1.239 221 F CB -0.509 38.457 39.000 -0.056 0.000 0.991 221 F HN 0.059 nan 8.300 nan 0.000 0.474 222 A N 0.628 123.399 122.820 -0.083 0.000 1.930 222 A HA -0.166 4.164 4.320 0.017 0.000 0.217 222 A C 2.377 179.837 177.584 -0.208 0.000 1.175 222 A CA 1.533 53.458 52.037 -0.186 0.000 0.627 222 A CB -0.896 18.100 19.000 -0.008 0.000 0.815 222 A HN 0.495 nan 8.150 nan 0.000 0.443 223 R N -0.598 119.822 120.500 -0.133 0.000 2.083 223 R HA -0.195 4.155 4.340 0.017 0.000 0.237 223 R C 2.165 178.370 176.300 -0.159 0.000 1.137 223 R CA 2.195 58.223 56.100 -0.121 0.000 0.951 223 R CB -0.722 29.533 30.300 -0.076 0.000 0.851 223 R HN 0.574 nan 8.270 nan 0.000 0.434 224 C N 0.547 119.726 119.300 -0.201 0.000 2.453 224 C HA -0.082 4.387 4.460 0.017 0.000 0.277 224 C C 2.551 177.364 174.990 -0.296 0.000 1.262 224 C CA 0.821 59.700 59.018 -0.231 0.000 1.718 224 C CB -0.948 26.662 27.740 -0.216 0.000 2.031 224 C HN 0.710 nan 8.230 nan 0.000 0.480 225 I N 0.565 120.888 120.570 -0.412 0.000 2.394 225 I HA 0.070 4.250 4.170 0.017 0.000 0.251 225 I C 2.353 178.345 176.117 -0.208 0.000 1.136 225 I CA 1.960 63.044 61.300 -0.360 0.000 1.425 225 I CB -1.089 36.602 38.000 -0.515 0.000 1.079 225 I HN 0.224 nan 8.210 nan 0.000 0.425 226 G N 1.789 110.477 108.800 -0.186 0.000 2.404 226 G HA2 -0.213 3.757 3.960 0.017 0.000 0.215 226 G HA3 -0.213 3.757 3.960 0.017 0.000 0.215 226 G C 1.582 176.450 174.900 -0.054 0.000 1.174 226 G CA 0.922 45.961 45.100 -0.102 0.000 0.780 226 G HN 0.372 nan 8.290 nan 0.000 0.537 227 L N 0.086 121.247 121.223 -0.103 0.000 2.093 227 L HA 0.141 4.491 4.340 0.017 0.000 0.208 227 L C 2.509 179.236 176.870 -0.239 0.000 1.085 227 L CA 1.157 55.929 54.840 -0.114 0.000 0.755 227 L CB -0.508 41.488 42.059 -0.105 0.000 0.904 227 L HN 0.188 nan 8.230 nan 0.000 0.435 228 L N -1.007 120.057 121.223 -0.265 0.000 2.042 228 L HA -0.248 4.101 4.340 0.017 0.000 0.210 228 L C 2.354 179.106 176.870 -0.197 0.000 1.076 228 L CA 1.950 56.615 54.840 -0.292 0.000 0.749 228 L CB -1.030 40.883 42.059 -0.243 0.000 0.893 228 L HN 0.398 nan 8.230 nan 0.000 0.432 229 F N -0.159 119.657 119.950 -0.222 0.000 2.091 229 F HA -0.308 4.229 4.527 0.017 0.000 0.299 229 F C 2.386 178.081 175.800 -0.175 0.000 1.103 229 F CA 2.007 59.903 58.000 -0.173 0.000 1.228 229 F CB -0.179 38.732 39.000 -0.148 0.000 0.984 229 F HN 0.196 nan 8.300 nan 0.000 0.477 230 Q N 0.200 119.820 119.800 -0.299 0.000 2.123 230 Q HA -0.096 4.254 4.340 0.017 0.000 0.199 230 Q C 2.535 178.366 176.000 -0.283 0.000 0.966 230 Q CA 1.567 57.112 55.803 -0.431 0.000 0.845 230 Q CB -0.810 27.545 28.738 -0.639 0.000 0.907 230 Q HN 0.442 nan 8.270 nan 0.000 0.439 231 V N 0.410 120.106 119.914 -0.363 0.000 2.261 231 V HA -0.195 3.935 4.120 0.017 0.000 0.246 231 V C 2.497 178.465 176.094 -0.211 0.000 1.047 231 V CA 1.424 63.496 62.300 -0.380 0.000 1.015 231 V CB -0.768 30.687 31.823 -0.612 0.000 0.642 231 V HN 0.074 nan 8.190 nan 0.000 0.446 232 V N 0.384 120.141 119.914 -0.263 0.000 2.407 232 V HA -0.285 3.845 4.120 0.017 0.000 0.248 232 V C 2.331 178.288 176.094 -0.228 0.000 1.055 232 V CA 2.339 64.513 62.300 -0.209 0.000 1.049 232 V CB -0.721 30.984 31.823 -0.197 0.000 0.662 232 V HN 0.579 nan 8.190 nan 0.000 0.455 233 D N 0.073 120.244 120.400 -0.382 0.000 2.123 233 D HA -0.184 4.466 4.640 0.017 0.000 0.196 233 D C 1.816 178.015 176.300 -0.168 0.000 0.992 233 D CA 1.348 55.123 54.000 -0.374 0.000 0.833 233 D CB -0.120 40.293 40.800 -0.646 0.000 0.954 233 D HN 0.412 nan 8.370 nan 0.000 0.455 234 D N -0.482 119.866 120.400 -0.087 0.000 2.117 234 D HA -0.084 4.566 4.640 0.017 0.000 0.198 234 D C 2.238 178.545 176.300 0.011 0.000 0.982 234 D CA 0.485 54.496 54.000 0.018 0.000 0.828 234 D CB -0.237 40.654 40.800 0.152 0.000 0.967 234 D HN 0.337 nan 8.370 nan 0.000 0.464 235 I N 0.227 120.794 120.570 -0.006 0.000 2.226 235 I HA -0.246 3.934 4.170 0.017 0.000 0.245 235 I C 2.043 178.148 176.117 -0.020 0.000 1.100 235 I CA 0.526 61.823 61.300 -0.005 0.000 1.374 235 I CB -0.027 37.961 38.000 -0.021 0.000 1.057 235 I HN -0.006 nan 8.210 nan 0.000 0.413 236 L N 0.251 121.446 121.223 -0.046 0.000 2.093 236 L HA -0.221 4.129 4.340 0.017 0.000 0.208 236 L C 2.005 178.859 176.870 -0.028 0.000 1.085 236 L CA 1.788 56.602 54.840 -0.043 0.000 0.755 236 L CB -0.979 41.041 42.059 -0.066 0.000 0.904 236 L HN 0.209 nan 8.230 nan 0.000 0.435 237 D N -1.006 119.378 120.400 -0.027 0.000 2.178 237 D HA -0.133 4.517 4.640 0.017 0.000 0.201 237 D C 2.346 178.645 176.300 -0.000 0.000 0.980 237 D CA 0.967 54.960 54.000 -0.011 0.000 0.842 237 D CB 0.060 40.857 40.800 -0.006 0.000 0.948 237 D HN 0.152 nan 8.370 nan 0.000 0.472 238 V N 0.775 120.691 119.914 0.003 0.000 2.358 238 V HA -0.210 3.920 4.120 0.017 0.000 0.246 238 V C 2.469 178.566 176.094 0.004 0.000 1.047 238 V CA 1.825 64.130 62.300 0.008 0.000 1.035 238 V CB -0.812 31.020 31.823 0.014 0.000 0.658 238 V HN 0.207 nan 8.190 nan 0.000 0.452 239 T N -0.331 114.223 114.554 -0.001 0.000 2.746 239 T HA -0.202 4.158 4.350 0.017 0.000 0.267 239 T C 1.955 176.655 174.700 -0.001 0.000 1.039 239 T CA 1.546 63.645 62.100 -0.001 0.000 1.142 239 T CB -0.194 68.671 68.868 -0.004 0.000 0.866 239 T HN 0.444 nan 8.240 nan 0.000 0.444 240 K N 1.265 121.664 120.400 -0.002 0.000 2.025 240 K HA 0.027 4.357 4.320 0.017 0.000 0.207 240 K C 1.460 178.061 176.600 0.002 0.000 1.049 240 K CA 0.844 57.130 56.287 -0.001 0.000 0.933 240 K CB -0.042 32.456 32.500 -0.003 0.000 0.714 240 K HN 0.189 nan 8.250 nan 0.000 0.438 241 S N 0.735 116.437 115.700 0.004 0.000 2.592 241 S HA 0.347 4.827 4.470 0.017 0.000 0.305 241 S C -0.716 173.887 174.600 0.006 0.000 1.118 241 S CA -0.314 57.889 58.200 0.006 0.000 1.075 241 S CB 0.164 63.369 63.200 0.008 0.000 1.107 241 S HN 0.259 nan 8.310 nan 0.000 0.503 258 L N 3.231 124.453 121.223 -0.002 0.000 2.298 258 L HA 0.472 4.822 4.340 0.017 0.000 0.284 258 L C -0.616 176.224 176.870 -0.050 0.000 1.013 258 L CA 0.121 54.944 54.840 -0.028 0.000 0.824 258 L CB 1.286 43.334 42.059 -0.019 0.000 1.221 258 L HN 0.556 nan 8.230 nan 0.000 0.418 259 T N -0.637 113.881 114.554 -0.061 0.000 2.883 259 T HA 0.389 4.749 4.350 0.017 0.000 0.301 259 T C 0.959 175.618 174.700 -0.068 0.000 1.158 259 T CA -0.479 61.590 62.100 -0.053 0.000 1.007 259 T CB 0.673 69.559 68.868 0.030 0.000 1.186 259 T HN 0.293 nan 8.240 nan 0.000 0.499 260 Y N 1.024 121.383 120.300 0.100 0.000 2.145 260 Y HA 0.085 4.645 4.550 0.016 0.000 0.286 260 Y C -0.681 175.257 175.900 0.064 0.000 1.145 260 Y CA 1.545 59.706 58.100 0.101 0.000 1.148 260 Y CB -1.943 36.609 38.460 0.153 0.000 0.981 260 Y HN 0.528 nan 8.280 nan 0.000 0.507 261 P HA -0.151 nan 4.420 nan 0.000 0.217 261 P C 1.098 178.439 177.300 0.068 0.000 1.150 261 P CA 1.893 65.060 63.100 0.110 0.000 0.832 261 P CB 0.010 31.759 31.700 0.082 0.000 0.787 262 K N -1.136 119.293 120.400 0.049 0.000 2.148 262 K HA -0.010 4.320 4.320 0.017 0.000 0.204 262 K C 1.130 177.740 176.600 0.016 0.000 1.050 262 K CA 0.641 56.942 56.287 0.024 0.000 0.942 262 K CB -0.375 32.131 32.500 0.010 0.000 0.724 262 K HN 0.203 nan 8.250 nan 0.000 0.446 266 L N 0.833 122.083 121.223 0.045 0.000 1.994 266 L HA 0.082 4.432 4.340 0.017 0.000 0.208 266 L C 2.594 179.492 176.870 0.046 0.000 1.071 266 L CA 2.967 57.836 54.840 0.048 0.000 0.745 266 L CB -0.297 41.783 42.059 0.035 0.000 0.892 266 L HN 0.870 nan 8.230 nan 0.000 0.431 267 E N -0.288 119.934 120.200 0.036 0.000 2.085 267 E HA -0.310 4.050 4.350 0.017 0.000 0.194 267 E C 2.000 178.626 176.600 0.045 0.000 0.994 267 E CA 1.629 58.049 56.400 0.033 0.000 0.801 267 E CB -0.012 29.703 29.700 0.025 0.000 0.743 267 E HN 0.498 nan 8.360 nan 0.000 0.453 268 K N 0.764 121.192 120.400 0.048 0.000 2.097 268 K HA -0.121 4.208 4.320 0.017 0.000 0.206 268 K C 2.409 179.066 176.600 0.096 0.000 1.049 268 K CA 1.552 57.872 56.287 0.056 0.000 0.933 268 K CB -0.343 32.180 32.500 0.037 0.000 0.717 268 K HN 0.215 nan 8.250 nan 0.000 0.442 269 S N 0.930 116.695 115.700 0.108 0.000 2.383 269 S HA -0.118 4.362 4.470 0.017 0.000 0.227 269 S C 2.020 176.689 174.600 0.114 0.000 1.026 269 S CA 0.650 58.946 58.200 0.160 0.000 0.981 269 S CB -0.187 63.119 63.200 0.176 0.000 0.818 269 S HN 0.191 nan 8.310 nan 0.000 0.472 270 R N 1.224 121.764 120.500 0.067 0.000 2.075 270 R HA 0.014 4.364 4.340 0.017 0.000 0.232 270 R C 2.543 178.864 176.300 0.036 0.000 1.126 270 R CA 1.658 57.776 56.100 0.030 0.000 0.963 270 R CB -0.336 29.976 30.300 0.020 0.000 0.858 270 R HN 0.620 nan 8.270 nan 0.000 0.435 271 E N 0.034 120.273 120.200 0.066 0.000 2.077 271 E HA -0.198 4.162 4.350 0.017 0.000 0.193 271 E C 1.681 178.353 176.600 0.120 0.000 0.989 271 E CA 0.960 57.404 56.400 0.072 0.000 0.800 271 E CB -0.159 29.582 29.700 0.069 0.000 0.746 271 E HN 0.171 nan 8.360 nan 0.000 0.452 272 F N 1.747 121.674 119.950 -0.038 0.000 2.095 272 F HA -0.183 4.354 4.527 0.016 0.000 0.298 272 F C 2.214 177.959 175.800 -0.092 0.000 1.104 272 F CA 1.338 59.300 58.000 -0.062 0.000 1.232 272 F CB -0.780 38.173 39.000 -0.079 0.000 0.987 272 F HN -0.057 nan 8.300 nan 0.000 0.475 273 A N 0.188 122.907 122.820 -0.168 0.000 1.883 273 A HA -0.200 4.130 4.320 0.017 0.000 0.217 273 A C 2.181 179.656 177.584 -0.182 0.000 1.186 273 A CA 1.848 53.721 52.037 -0.273 0.000 0.624 273 A CB -0.836 18.056 19.000 -0.179 0.000 0.822 273 A HN 0.413 nan 8.150 nan 0.000 0.444 274 E N -0.046 120.102 120.200 -0.086 0.000 2.085 274 E HA -0.179 4.181 4.350 0.017 0.000 0.194 274 E C 1.956 178.523 176.600 -0.055 0.000 0.994 274 E CA 1.289 57.657 56.400 -0.054 0.000 0.801 274 E CB -0.243 29.447 29.700 -0.017 0.000 0.743 274 E HN 0.370 nan 8.360 nan 0.000 0.453 275 K N 0.534 120.909 120.400 -0.042 0.000 2.103 275 K HA 0.023 4.353 4.320 0.017 0.000 0.204 275 K C 2.285 178.842 176.600 -0.072 0.000 1.052 275 K CA 0.437 56.713 56.287 -0.018 0.000 0.945 275 K CB -0.563 31.972 32.500 0.059 0.000 0.722 275 K HN 0.132 nan 8.250 nan 0.000 0.443 276 L N 0.615 121.725 121.223 -0.188 0.000 2.056 276 L HA -0.175 4.175 4.340 0.017 0.000 0.207 276 L C 2.137 178.906 176.870 -0.169 0.000 1.078 276 L CA 1.268 55.965 54.840 -0.239 0.000 0.749 276 L CB -0.500 41.292 42.059 -0.445 0.000 0.901 276 L HN 0.213 nan 8.230 nan 0.000 0.433 277 N N -0.407 118.203 118.700 -0.150 0.000 2.069 277 N HA -0.182 4.568 4.740 0.017 0.000 0.191 277 N C 1.700 177.184 175.510 -0.042 0.000 1.031 277 N CA 2.089 55.081 53.050 -0.097 0.000 0.852 277 N CB -0.073 38.366 38.487 -0.080 0.000 1.018 277 N HN 0.118 nan 8.380 nan 0.000 0.423 278 T N -0.029 114.506 114.554 -0.031 0.000 2.708 278 T HA -0.149 4.211 4.350 0.017 0.000 0.266 278 T C 1.590 176.297 174.700 0.012 0.000 1.037 278 T CA 1.334 63.433 62.100 -0.002 0.000 1.146 278 T CB -0.393 68.476 68.868 0.000 0.000 0.865 278 T HN 0.397 nan 8.240 nan 0.000 0.435 279 E N 0.773 120.971 120.200 -0.004 0.000 2.085 279 E HA -0.155 4.205 4.350 0.017 0.000 0.194 279 E C 2.394 179.014 176.600 0.034 0.000 0.994 279 E CA 1.048 57.454 56.400 0.011 0.000 0.801 279 E CB -0.209 29.487 29.700 -0.007 0.000 0.743 279 E HN 0.471 nan 8.360 nan 0.000 0.453 280 A N 1.111 123.933 122.820 0.003 0.000 1.883 280 A HA -0.213 4.117 4.320 0.017 0.000 0.217 280 A C 2.156 179.896 177.584 0.259 0.000 1.186 280 A CA 1.717 53.793 52.037 0.065 0.000 0.624 280 A CB -0.500 18.409 19.000 -0.151 0.000 0.822 280 A HN 0.178 nan 8.150 nan 0.000 0.444 281 R N -0.345 120.247 120.500 0.154 0.000 2.081 281 R HA -0.117 4.233 4.340 0.017 0.000 0.235 281 R C 1.696 178.060 176.300 0.106 0.000 1.131 281 R CA 1.453 57.634 56.100 0.135 0.000 0.960 281 R CB -0.402 29.944 30.300 0.075 0.000 0.856 281 R HN 0.466 nan 8.270 nan 0.000 0.436 282 D N 0.391 120.844 120.400 0.088 0.000 2.158 282 D HA -0.175 4.475 4.640 0.017 0.000 0.197 282 D C 1.902 178.262 176.300 0.101 0.000 0.995 282 D CA 1.095 55.140 54.000 0.076 0.000 0.846 282 D CB -0.117 40.717 40.800 0.057 0.000 0.941 282 D HN 0.169 nan 8.370 nan 0.000 0.456 283 Q N -0.253 119.631 119.800 0.140 0.000 2.291 283 Q HA -0.001 4.349 4.340 0.017 0.000 0.205 283 Q C 2.038 178.154 176.000 0.193 0.000 0.970 283 Q CA 0.423 56.326 55.803 0.167 0.000 0.876 283 Q CB -0.081 28.791 28.738 0.223 0.000 0.935 283 Q HN 0.415 nan 8.270 nan 0.000 0.455 284 L N 0.494 121.798 121.223 0.136 0.000 2.611 284 L HA 0.167 4.517 4.340 0.017 0.000 0.229 284 L C 0.402 177.440 176.870 0.280 0.000 1.137 284 L CA -0.301 54.634 54.840 0.158 0.000 0.901 284 L CB -0.044 41.936 42.059 -0.133 0.000 1.098 284 L HN 0.058 nan 8.230 nan 0.000 0.456 285 L N 0.359 121.680 121.223 0.163 0.000 2.453 285 L HA 0.157 4.507 4.340 0.017 0.000 0.272 285 L C 1.417 178.286 176.870 -0.002 0.000 1.182 285 L CA 0.824 55.710 54.840 0.076 0.000 0.858 285 L CB 0.466 42.546 42.059 0.035 0.000 1.120 285 L HN 0.368 nan 8.230 nan 0.000 0.474 286 G N 1.974 110.740 108.800 -0.056 0.000 2.195 286 G HA2 -0.275 3.695 3.960 0.017 0.000 0.246 286 G HA3 -0.275 3.695 3.960 0.017 0.000 0.246 286 G C 0.003 174.717 174.900 -0.309 0.000 0.984 286 G CA -0.419 44.562 45.100 -0.199 0.000 0.633 286 G HN 0.373 nan 8.290 nan 0.000 0.525 287 F N 0.979 120.894 119.950 -0.058 0.000 2.375 287 F HA 0.569 5.106 4.527 0.017 0.000 0.317 287 F C 0.808 176.568 175.800 -0.066 0.000 1.124 287 F CA -0.390 57.569 58.000 -0.068 0.000 1.050 287 F CB 0.576 39.519 39.000 -0.096 0.000 1.314 287 F HN 0.043 nan 8.300 nan 0.000 0.511 288 D N -0.221 120.271 120.400 0.153 0.000 2.383 288 D HA 0.077 4.727 4.640 0.017 0.000 0.252 288 D C 1.002 177.314 176.300 0.020 0.000 1.166 288 D CA 0.302 54.333 54.000 0.052 0.000 0.879 288 D CB 1.029 41.845 40.800 0.028 0.000 1.164 288 D HN 0.485 nan 8.370 nan 0.000 0.462 289 S N 2.669 118.369 115.700 -0.000 0.000 2.400 289 S HA -0.221 4.258 4.470 0.017 0.000 0.232 289 S C 1.295 175.861 174.600 -0.057 0.000 1.025 289 S CA 0.935 59.120 58.200 -0.024 0.000 0.993 289 S CB -0.132 63.056 63.200 -0.020 0.000 0.808 289 S HN 0.553 nan 8.310 nan 0.000 0.478 290 D N 1.852 122.220 120.400 -0.054 0.000 2.144 290 D HA 0.016 4.666 4.640 0.017 0.000 0.200 290 D C 1.878 178.100 176.300 -0.129 0.000 0.978 290 D CA 1.061 55.014 54.000 -0.078 0.000 0.833 290 D CB -0.197 40.572 40.800 -0.052 0.000 0.961 290 D HN 0.548 nan 8.370 nan 0.000 0.470 291 K N 0.099 120.427 120.400 -0.120 0.000 2.365 291 K HA 0.050 4.380 4.320 0.017 0.000 0.197 291 K C 1.891 178.340 176.600 -0.252 0.000 1.042 291 K CA 0.082 56.263 56.287 -0.177 0.000 0.987 291 K CB 0.543 32.975 32.500 -0.113 0.000 0.779 291 K HN -0.018 nan 8.250 nan 0.000 0.484 292 V N 1.080 120.872 119.914 -0.204 0.000 2.535 292 V HA -0.124 4.006 4.120 0.017 0.000 0.246 292 V C 2.241 178.190 176.094 -0.241 0.000 1.045 292 V CA 1.628 63.783 62.300 -0.242 0.000 1.058 292 V CB -0.173 31.564 31.823 -0.143 0.000 0.689 292 V HN 0.283 nan 8.190 nan 0.000 0.461 293 A N 0.862 123.561 122.820 -0.203 0.000 1.917 293 A HA -0.161 4.169 4.320 0.017 0.000 0.219 293 A C 0.464 177.909 177.584 -0.231 0.000 1.182 293 A CA 2.232 54.162 52.037 -0.178 0.000 0.633 293 A CB -1.907 17.008 19.000 -0.143 0.000 0.819 293 A HN 0.531 nan 8.150 nan 0.000 0.448 294 P HA -0.136 nan 4.420 nan 0.000 0.215 294 P C 1.433 178.576 177.300 -0.262 0.000 1.153 294 P CA 0.891 63.712 63.100 -0.465 0.000 0.853 294 P CB -0.165 30.879 31.700 -1.093 0.000 0.788 295 L N -1.582 119.473 121.223 -0.280 0.000 2.083 295 L HA -0.147 4.203 4.340 0.017 0.000 0.209 295 L C 2.430 179.292 176.870 -0.013 0.000 1.083 295 L CA 1.265 55.979 54.840 -0.209 0.000 0.752 295 L CB -0.953 40.784 42.059 -0.536 0.000 0.899 295 L HN -0.039 nan 8.230 nan 0.000 0.433 296 L N -0.530 120.658 121.223 -0.059 0.000 2.141 296 L HA -0.138 4.212 4.340 0.017 0.000 0.209 296 L C 2.858 179.750 176.870 0.036 0.000 1.094 296 L CA 0.963 55.823 54.840 0.034 0.000 0.763 296 L CB -0.761 41.291 42.059 -0.010 0.000 0.908 296 L HN 0.226 nan 8.230 nan 0.000 0.437 297 A N -0.021 122.791 122.820 -0.014 0.000 1.898 297 A HA -0.167 4.163 4.320 0.017 0.000 0.216 297 A C 2.184 179.796 177.584 0.046 0.000 1.181 297 A CA 1.149 53.186 52.037 0.001 0.000 0.620 297 A CB -0.560 18.413 19.000 -0.045 0.000 0.819 297 A HN 0.254 nan 8.150 nan 0.000 0.442 298 L N -0.085 121.157 121.223 0.031 0.000 2.079 298 L HA -0.132 4.218 4.340 0.017 0.000 0.210 298 L C 2.814 179.779 176.870 0.158 0.000 1.081 298 L CA 1.900 56.796 54.840 0.094 0.000 0.752 298 L CB -0.920 41.187 42.059 0.080 0.000 0.896 298 L HN 0.397 nan 8.230 nan 0.000 0.433 299 A N -0.766 122.140 122.820 0.143 0.000 1.978 299 A HA -0.220 4.110 4.320 0.017 0.000 0.220 299 A C 2.031 179.663 177.584 0.079 0.000 1.170 299 A CA 1.963 54.063 52.037 0.104 0.000 0.636 299 A CB -0.545 18.537 19.000 0.136 0.000 0.810 299 A HN 0.585 nan 8.150 nan 0.000 0.448 300 N N -1.699 117.061 118.700 0.099 0.000 2.258 300 N HA -0.078 4.672 4.740 0.017 0.000 0.183 300 N C 1.579 177.171 175.510 0.136 0.000 1.029 300 N CA 1.381 54.486 53.050 0.092 0.000 0.857 300 N CB -0.868 37.665 38.487 0.076 0.000 1.008 300 N HN 0.581 nan 8.380 nan 0.000 0.433 301 Y N 2.581 122.895 120.300 0.023 0.000 2.132 301 Y HA -0.259 4.301 4.550 0.016 0.000 0.280 301 Y C 1.678 177.594 175.900 0.027 0.000 1.193 301 Y CA 1.325 59.438 58.100 0.023 0.000 1.157 301 Y CB -0.827 37.645 38.460 0.020 0.000 0.966 301 Y HN -0.003 nan 8.280 nan 0.000 0.511 302 I N 0.000 120.613 120.570 0.072 0.000 2.984 302 I HA 0.000 4.180 4.170 0.017 0.000 0.288 302 I CA 0.000 61.266 61.300 -0.056 0.000 1.566 302 I CB 0.000 37.997 38.000 -0.005 0.000 1.214 302 I HN 0.000 nan 8.210 nan 0.000 0.494