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 3h86_1_A DATA FIRST_RESID 2 DATA SEQUENCE KNKVVVVTGV PGVGGTTVTQ KAMDILSEEG LNYKMVNFGS AMFDVANEEG DATA SEQUENCE LASDRDQMRK LDPETQKRIQ KMAGRKIAEM AKESPVAVDT HSTVKTPKGY DATA SEQUENCE LPGLPAWVLT ELNPDIVIVV ETDGDEILMR RLSDESRKRD LETTASIEEH DATA SEQUENCE QFMNRAAAMS YGVLTGATVK IVKNKNGLVD NAVEELMSVL R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.583 176.600 -0.028 0.000 0.988 2 K CA 0.000 56.278 56.287 -0.014 0.000 0.838 2 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 3 N N 2.478 121.158 118.700 -0.033 0.000 2.455 3 N HA 0.246 4.987 4.740 0.002 0.000 0.280 3 N C -1.414 174.069 175.510 -0.045 0.000 1.055 3 N CA -0.535 52.481 53.050 -0.058 0.000 0.961 3 N CB 1.538 39.988 38.487 -0.061 0.000 1.121 3 N HN 0.502 nan 8.380 nan 0.000 0.476 4 K N 2.261 122.617 120.400 -0.074 0.000 2.263 4 K HA 0.292 4.614 4.320 0.002 0.000 0.282 4 K C -1.051 175.590 176.600 0.068 0.000 1.089 4 K CA -0.500 55.790 56.287 0.004 0.000 0.907 4 K CB 0.396 32.927 32.500 0.052 0.000 1.148 4 K HN 0.251 nan 8.250 nan 0.000 0.470 5 V N 5.112 125.071 119.914 0.074 0.000 2.334 5 V HA 0.197 4.319 4.120 0.002 0.000 0.267 5 V C -0.035 176.121 176.094 0.105 0.000 1.040 5 V CA -0.895 61.460 62.300 0.092 0.000 0.866 5 V CB 1.089 32.941 31.823 0.049 0.000 1.019 5 V HN 0.387 nan 8.190 nan 0.000 0.468 6 V N 5.932 125.930 119.914 0.141 0.000 2.427 6 V HA 0.423 4.544 4.120 0.002 0.000 0.286 6 V C 0.097 176.218 176.094 0.045 0.000 1.034 6 V CA -0.464 61.881 62.300 0.075 0.000 0.893 6 V CB 2.020 33.862 31.823 0.033 0.000 0.982 6 V HN 0.620 nan 8.190 nan 0.000 0.452 7 V N 5.808 125.735 119.914 0.023 0.000 2.532 7 V HA 0.572 4.694 4.120 0.002 0.000 0.295 7 V C -0.323 175.773 176.094 0.002 0.000 1.041 7 V CA -0.344 61.962 62.300 0.011 0.000 0.926 7 V CB 2.057 33.877 31.823 -0.006 0.000 0.992 7 V HN 0.616 nan 8.190 nan 0.000 0.457 8 V N 3.852 123.764 119.914 -0.004 0.000 2.623 8 V HA 0.700 4.821 4.120 0.002 0.000 0.304 8 V C -0.160 175.931 176.094 -0.004 0.000 1.054 8 V CA -0.413 61.882 62.300 -0.008 0.000 0.882 8 V CB 2.195 34.007 31.823 -0.019 0.000 1.002 8 V HN 1.027 nan 8.190 nan 0.000 0.424 9 T N 0.714 115.280 114.554 0.020 0.000 2.903 9 T HA 0.948 5.299 4.350 0.002 0.000 0.299 9 T C -0.337 174.410 174.700 0.078 0.000 1.093 9 T CA -0.351 61.792 62.100 0.071 0.000 1.002 9 T CB 2.252 71.168 68.868 0.080 0.000 1.127 9 T HN 1.487 nan 8.240 nan 0.000 0.488 10 G N 1.069 109.963 108.800 0.158 0.000 2.633 10 G HA2 0.540 4.502 3.960 0.002 0.000 0.299 10 G HA3 0.540 4.502 3.960 0.002 0.000 0.299 10 G C -0.465 174.456 174.900 0.035 0.000 1.501 10 G CA -0.190 44.943 45.100 0.055 0.000 0.887 10 G HN 1.700 nan 8.290 nan 0.000 0.561 11 V N -0.047 119.804 119.914 -0.105 0.000 3.139 11 V HA 0.497 4.618 4.120 0.002 0.000 0.307 11 V C -2.053 174.022 176.094 -0.033 0.000 1.095 11 V CA -1.330 60.882 62.300 -0.146 0.000 1.160 11 V CB 0.494 32.276 31.823 -0.067 0.000 1.003 11 V HN 0.525 nan 8.190 nan 0.000 0.489 12 P HA 0.290 nan 4.420 nan 0.000 0.262 12 P C 0.941 178.266 177.300 0.041 0.000 1.182 12 P CA 1.847 64.973 63.100 0.043 0.000 0.761 12 P CB 0.543 32.259 31.700 0.026 0.000 0.795 13 G N 1.659 110.487 108.800 0.047 0.000 2.284 13 G HA2 -0.293 3.668 3.960 0.002 0.000 0.216 13 G HA3 -0.293 3.668 3.960 0.002 0.000 0.216 13 G C 0.970 175.886 174.900 0.026 0.000 1.009 13 G CA 0.202 45.321 45.100 0.031 0.000 0.625 13 G HN 0.524 nan 8.290 nan 0.000 0.501 14 V N 0.994 120.925 119.914 0.028 0.000 2.379 14 V HA 0.457 4.578 4.120 0.002 0.000 0.245 14 V C 1.979 178.084 176.094 0.019 0.000 1.044 14 V CA 3.424 65.734 62.300 0.018 0.000 1.036 14 V CB -0.008 31.820 31.823 0.009 0.000 0.664 14 V HN 2.327 nan 8.190 nan 0.000 0.453 15 G N -1.945 106.872 108.800 0.029 0.000 2.155 15 G HA2 -0.104 3.857 3.960 0.002 0.000 0.130 15 G HA3 -0.104 3.857 3.960 0.002 0.000 0.130 15 G C 0.905 175.817 174.900 0.020 0.000 1.027 15 G CA 0.247 45.359 45.100 0.021 0.000 0.705 15 G HN 1.042 nan 8.290 nan 0.000 0.496 16 G N 0.406 109.225 108.800 0.032 0.000 2.505 16 G HA2 -0.166 3.795 3.960 0.002 0.000 0.220 16 G HA3 -0.166 3.795 3.960 0.002 0.000 0.220 16 G C 1.655 176.560 174.900 0.010 0.000 1.145 16 G CA 2.572 47.687 45.100 0.023 0.000 0.761 16 G HN 0.623 nan 8.290 nan 0.000 0.571 17 T N 1.149 115.713 114.554 0.017 0.000 2.590 17 T HA -0.155 4.196 4.350 0.002 0.000 0.257 17 T C 2.819 177.521 174.700 0.003 0.000 1.080 17 T CA 2.889 64.994 62.100 0.008 0.000 1.180 17 T CB -1.104 67.772 68.868 0.013 0.000 0.865 17 T HN 0.582 nan 8.240 nan 0.000 0.403 18 T N 1.473 116.030 114.554 0.005 0.000 2.714 18 T HA -0.184 4.167 4.350 0.002 0.000 0.268 18 T C 1.966 176.663 174.700 -0.005 0.000 1.036 18 T CA 1.628 63.728 62.100 0.001 0.000 1.148 18 T CB -1.269 67.601 68.868 0.003 0.000 0.856 18 T HN 0.172 nan 8.240 nan 0.000 0.462 19 V N 2.171 122.081 119.914 -0.007 0.000 2.343 19 V HA -0.181 3.940 4.120 0.002 0.000 0.247 19 V C 3.061 179.139 176.094 -0.026 0.000 1.051 19 V CA 2.334 64.624 62.300 -0.016 0.000 1.036 19 V CB -1.238 30.575 31.823 -0.017 0.000 0.654 19 V HN 0.726 nan 8.190 nan 0.000 0.451 20 T N -1.733 112.806 114.554 -0.026 0.000 2.770 20 T HA -0.150 4.202 4.350 0.002 0.000 0.258 20 T C 1.882 176.565 174.700 -0.028 0.000 1.039 20 T CA 0.762 62.839 62.100 -0.038 0.000 1.143 20 T CB -0.314 68.534 68.868 -0.033 0.000 0.866 20 T HN 0.281 nan 8.240 nan 0.000 0.428 21 Q N 1.773 121.565 119.800 -0.013 0.000 2.045 21 Q HA -0.222 4.120 4.340 0.002 0.000 0.215 21 Q C 2.277 178.271 176.000 -0.009 0.000 1.026 21 Q CA 1.916 57.716 55.803 -0.006 0.000 0.885 21 Q CB -0.457 28.280 28.738 -0.001 0.000 0.984 21 Q HN 0.574 nan 8.270 nan 0.000 0.414 22 K N -0.094 120.299 120.400 -0.012 0.000 2.057 22 K HA -0.015 4.306 4.320 0.002 0.000 0.206 22 K C 2.077 178.667 176.600 -0.017 0.000 1.050 22 K CA 0.981 57.261 56.287 -0.011 0.000 0.935 22 K CB -0.214 32.280 32.500 -0.010 0.000 0.715 22 K HN 0.215 nan 8.250 nan 0.000 0.439 23 A N 1.084 123.886 122.820 -0.029 0.000 2.024 23 A HA -0.170 4.152 4.320 0.002 0.000 0.220 23 A C 2.031 179.590 177.584 -0.043 0.000 1.164 23 A CA 1.579 53.589 52.037 -0.045 0.000 0.643 23 A CB -0.361 18.595 19.000 -0.073 0.000 0.806 23 A HN 0.223 nan 8.150 nan 0.000 0.451 24 M N -1.556 118.028 119.600 -0.027 0.000 2.557 24 M HA -0.001 4.480 4.480 0.002 0.000 0.262 24 M C 1.493 177.801 176.300 0.013 0.000 1.168 24 M CA 0.776 56.074 55.300 -0.004 0.000 1.194 24 M CB -0.235 32.372 32.600 0.011 0.000 1.311 24 M HN 0.210 nan 8.290 nan 0.000 0.489 25 D N 1.512 121.918 120.400 0.009 0.000 2.370 25 D HA -0.266 4.375 4.640 0.002 0.000 0.190 25 D C 1.714 178.021 176.300 0.012 0.000 1.019 25 D CA 1.897 55.903 54.000 0.011 0.000 0.869 25 D CB -0.768 40.036 40.800 0.006 0.000 0.944 25 D HN 0.383 nan 8.370 nan 0.000 0.456 26 I N 0.069 120.643 120.570 0.006 0.000 2.194 26 I HA -0.256 3.915 4.170 0.002 0.000 0.246 26 I C 2.555 178.681 176.117 0.014 0.000 1.093 26 I CA 0.863 62.167 61.300 0.006 0.000 1.355 26 I CB -0.339 37.661 38.000 -0.001 0.000 1.046 26 I HN 0.001 nan 8.210 nan 0.000 0.413 27 L N 0.446 121.681 121.223 0.019 0.000 2.156 27 L HA -0.135 4.206 4.340 0.002 0.000 0.208 27 L C 2.761 179.662 176.870 0.051 0.000 1.095 27 L CA 1.442 56.306 54.840 0.041 0.000 0.770 27 L CB -0.377 41.717 42.059 0.059 0.000 0.914 27 L HN 0.361 nan 8.230 nan 0.000 0.439 28 S N -0.959 114.766 115.700 0.043 0.000 2.470 28 S HA -0.090 4.382 4.470 0.002 0.000 0.225 28 S C 1.354 175.969 174.600 0.026 0.000 1.006 28 S CA 0.388 58.611 58.200 0.039 0.000 0.934 28 S CB -0.121 63.101 63.200 0.035 0.000 0.778 28 S HN 0.447 nan 8.310 nan 0.000 0.517 29 E N 1.139 121.352 120.200 0.021 0.000 2.394 29 E HA 0.133 4.484 4.350 0.002 0.000 0.191 29 E C 0.498 177.108 176.600 0.015 0.000 1.044 29 E CA 0.166 56.575 56.400 0.016 0.000 0.939 29 E CB 0.164 29.871 29.700 0.012 0.000 1.089 29 E HN 0.946 nan 8.360 nan 0.000 0.456 30 E N -1.500 118.712 120.200 0.020 0.000 2.858 30 E HA 0.236 4.587 4.350 0.002 0.000 0.195 30 E C 0.875 177.489 176.600 0.023 0.000 0.952 30 E CA 0.187 56.599 56.400 0.019 0.000 1.294 30 E CB 0.591 30.303 29.700 0.019 0.000 1.048 30 E HN 0.122 nan 8.360 nan 0.000 0.485 31 G N 1.395 110.209 108.800 0.024 0.000 2.981 31 G HA2 -0.189 3.773 3.960 0.002 0.000 0.198 31 G HA3 -0.189 3.773 3.960 0.002 0.000 0.198 31 G C -0.264 174.652 174.900 0.026 0.000 1.806 31 G CA -0.276 44.837 45.100 0.022 0.000 1.374 31 G HN 0.099 nan 8.290 nan 0.000 0.555 32 L N 2.375 123.624 121.223 0.043 0.000 2.283 32 L HA 0.465 4.806 4.340 0.002 0.000 0.287 32 L C -0.025 176.899 176.870 0.090 0.000 1.073 32 L CA -0.650 54.221 54.840 0.052 0.000 0.822 32 L CB 1.104 43.208 42.059 0.075 0.000 1.186 32 L HN 0.312 nan 8.230 nan 0.000 0.436 33 N N 3.295 122.032 118.700 0.060 0.000 2.469 33 N HA 0.103 4.844 4.740 0.002 0.000 0.239 33 N C -0.545 175.024 175.510 0.098 0.000 1.053 33 N CA -0.281 52.821 53.050 0.087 0.000 0.937 33 N CB 0.201 38.718 38.487 0.050 0.000 1.163 33 N HN 0.184 nan 8.380 nan 0.000 0.509 34 Y N 1.692 121.992 120.300 -0.000 0.000 2.757 34 Y HA -0.095 4.456 4.550 0.002 0.000 0.344 34 Y C 1.051 176.950 175.900 -0.001 0.000 1.263 34 Y CA 0.634 58.734 58.100 -0.000 0.000 1.493 34 Y CB 0.497 38.958 38.460 0.001 0.000 1.342 34 Y HN 0.354 nan 8.280 nan 0.000 0.627 35 K N 4.394 124.865 120.400 0.117 0.000 2.349 35 K HA 0.160 4.481 4.320 0.002 0.000 0.289 35 K C -0.740 175.921 176.600 0.102 0.000 1.064 35 K CA -0.090 56.245 56.287 0.079 0.000 0.947 35 K CB -0.212 32.308 32.500 0.033 0.000 1.007 35 K HN 0.520 nan 8.250 nan 0.000 0.478 36 M N 3.537 123.182 119.600 0.075 0.000 2.435 36 M HA 0.193 4.675 4.480 0.002 0.000 0.338 36 M C -0.871 175.453 176.300 0.039 0.000 1.628 36 M CA -0.297 55.035 55.300 0.053 0.000 1.215 36 M CB -0.081 32.542 32.600 0.038 0.000 1.905 36 M HN 0.011 nan 8.290 nan 0.000 0.457 37 V N 3.490 123.429 119.914 0.040 0.000 2.709 37 V HA 0.369 4.490 4.120 0.002 0.000 0.308 37 V C -0.601 175.512 176.094 0.032 0.000 1.062 37 V CA -0.754 61.562 62.300 0.026 0.000 0.901 37 V CB 2.176 34.009 31.823 0.016 0.000 1.003 37 V HN 0.946 nan 8.190 nan 0.000 0.425 38 N N 2.759 121.475 118.700 0.027 0.000 2.621 38 N HA 0.256 4.997 4.740 0.002 0.000 0.237 38 N C 0.684 176.235 175.510 0.068 0.000 0.997 38 N CA -0.455 52.620 53.050 0.043 0.000 0.918 38 N CB 0.500 39.006 38.487 0.032 0.000 1.122 38 N HN 0.658 nan 8.380 nan 0.000 0.510 39 F N 3.131 123.064 119.950 -0.029 0.000 2.106 39 F HA -0.209 4.319 4.527 0.002 0.000 0.299 39 F C 2.091 177.896 175.800 0.008 0.000 1.082 39 F CA 2.407 60.396 58.000 -0.018 0.000 1.244 39 F CB -0.148 38.824 39.000 -0.046 0.000 0.997 39 F HN 0.580 nan 8.300 nan 0.000 0.486 40 G N -2.109 106.828 108.800 0.228 0.000 2.430 40 G HA2 -0.131 3.830 3.960 0.002 0.000 0.216 40 G HA3 -0.131 3.830 3.960 0.002 0.000 0.216 40 G C 1.782 176.774 174.900 0.153 0.000 1.146 40 G CA 0.678 45.892 45.100 0.191 0.000 0.793 40 G HN 0.390 nan 8.290 nan 0.000 0.537 41 S N 1.181 116.945 115.700 0.106 0.000 2.370 41 S HA -0.080 4.391 4.470 0.002 0.000 0.226 41 S C 2.760 177.434 174.600 0.123 0.000 1.033 41 S CA 1.299 59.571 58.200 0.121 0.000 1.011 41 S CB -0.352 62.891 63.200 0.072 0.000 0.852 41 S HN 0.579 nan 8.310 nan 0.000 0.457 42 A N 2.715 125.556 122.820 0.036 0.000 1.835 42 A HA -0.109 4.212 4.320 0.002 0.000 0.215 42 A C 2.266 179.839 177.584 -0.017 0.000 1.199 42 A CA 1.865 53.878 52.037 -0.041 0.000 0.615 42 A CB -0.868 18.023 19.000 -0.182 0.000 0.838 42 A HN 0.655 nan 8.150 nan 0.000 0.444 43 M N -2.224 117.370 119.600 -0.010 0.000 2.358 43 M HA -0.046 4.435 4.480 0.002 0.000 0.264 43 M C 1.962 178.350 176.300 0.147 0.000 1.064 43 M CA 1.973 57.310 55.300 0.062 0.000 1.093 43 M CB -0.564 32.117 32.600 0.135 0.000 1.401 43 M HN 0.283 nan 8.290 nan 0.000 0.440 44 F N 2.752 122.719 119.950 0.028 0.000 2.051 44 F HA -0.161 4.367 4.527 0.002 0.000 0.296 44 F C 1.556 177.365 175.800 0.016 0.000 1.122 44 F CA 2.116 60.134 58.000 0.030 0.000 1.201 44 F CB -0.776 38.243 39.000 0.031 0.000 0.978 44 F HN 0.198 nan 8.300 nan 0.000 0.472 45 D N 0.214 120.551 120.400 -0.105 0.000 2.244 45 D HA -0.208 4.434 4.640 0.002 0.000 0.197 45 D C 2.316 178.514 176.300 -0.171 0.000 1.006 45 D CA 1.753 55.643 54.000 -0.184 0.000 0.888 45 D CB -0.649 40.123 40.800 -0.046 0.000 0.912 45 D HN 0.292 nan 8.370 nan 0.000 0.452 46 V N -0.143 119.711 119.914 -0.100 0.000 3.041 46 V HA 0.007 4.128 4.120 0.002 0.000 0.260 46 V C 2.058 178.097 176.094 -0.091 0.000 1.105 46 V CA 1.339 63.594 62.300 -0.074 0.000 1.125 46 V CB -0.046 31.761 31.823 -0.026 0.000 0.730 46 V HN 0.241 nan 8.190 nan 0.000 0.479 47 A N 1.387 124.120 122.820 -0.144 0.000 1.963 47 A HA 0.008 4.329 4.320 0.002 0.000 0.207 47 A C 2.044 179.520 177.584 -0.180 0.000 1.243 47 A CA 0.809 52.787 52.037 -0.099 0.000 0.728 47 A CB -0.386 18.630 19.000 0.026 0.000 0.895 47 A HN 0.622 nan 8.150 nan 0.000 0.467 48 N N 1.834 120.279 118.700 -0.424 0.000 2.223 48 N HA -0.206 4.535 4.740 0.002 0.000 0.185 48 N C 1.162 176.534 175.510 -0.230 0.000 1.016 48 N CA 1.888 54.693 53.050 -0.408 0.000 0.863 48 N CB -0.735 37.275 38.487 -0.796 0.000 0.983 48 N HN 0.635 nan 8.380 nan 0.000 0.429 49 E N 0.135 120.204 120.200 -0.219 0.000 2.204 49 E HA -0.128 4.223 4.350 0.002 0.000 0.194 49 E C 1.535 178.082 176.600 -0.088 0.000 0.989 49 E CA 1.200 57.520 56.400 -0.133 0.000 0.824 49 E CB -0.332 29.297 29.700 -0.118 0.000 0.756 49 E HN 0.370 nan 8.360 nan 0.000 0.477 50 E N -0.343 119.808 120.200 -0.082 0.000 2.452 50 E HA 0.187 4.538 4.350 0.002 0.000 0.197 50 E C 1.211 177.789 176.600 -0.036 0.000 1.022 50 E CA 0.778 57.150 56.400 -0.048 0.000 0.890 50 E CB 0.261 29.940 29.700 -0.034 0.000 0.918 50 E HN 0.374 nan 8.360 nan 0.000 0.496 51 G N 0.247 109.019 108.800 -0.047 0.000 2.217 51 G HA2 -0.299 3.663 3.960 0.002 0.000 0.246 51 G HA3 -0.299 3.663 3.960 0.002 0.000 0.246 51 G C 1.022 175.921 174.900 -0.001 0.000 0.990 51 G CA 0.434 45.520 45.100 -0.023 0.000 0.627 51 G HN 0.293 nan 8.290 nan 0.000 0.522 52 L N 0.188 121.412 121.223 0.001 0.000 2.353 52 L HA 0.438 4.779 4.340 0.002 0.000 0.220 52 L C 1.379 178.285 176.870 0.061 0.000 1.133 52 L CA 1.254 56.111 54.840 0.029 0.000 0.798 52 L CB -0.379 41.698 42.059 0.031 0.000 0.922 52 L HN 0.754 nan 8.230 nan 0.000 0.445 53 A N -0.912 121.952 122.820 0.073 0.000 2.437 53 A HA 0.454 4.775 4.320 0.002 0.000 0.293 53 A C 0.514 178.217 177.584 0.199 0.000 1.038 53 A CA -0.070 52.068 52.037 0.168 0.000 0.708 53 A CB 1.561 20.741 19.000 0.299 0.000 1.251 53 A HN -0.042 nan 8.150 nan 0.000 0.409 54 S N 1.191 117.007 115.700 0.194 0.000 2.439 54 S HA 0.068 4.539 4.470 0.002 0.000 0.224 54 S C 0.291 175.070 174.600 0.298 0.000 1.029 54 S CA 1.369 59.685 58.200 0.193 0.000 0.946 54 S CB -0.197 63.069 63.200 0.109 0.000 0.797 54 S HN 0.848 nan 8.310 nan 0.000 0.504 55 D N 0.191 120.726 120.400 0.225 0.000 2.457 55 D HA 0.304 4.945 4.640 0.002 0.000 0.240 55 D C 1.001 177.169 176.300 -0.219 0.000 1.041 55 D CA -0.951 53.062 54.000 0.022 0.000 0.861 55 D CB 1.037 41.828 40.800 -0.014 0.000 1.394 55 D HN 0.305 nan 8.370 nan 0.000 0.473 56 R N 1.052 121.053 120.500 -0.832 0.000 2.120 56 R HA -0.157 4.185 4.340 0.002 0.000 0.234 56 R C 0.072 176.212 176.300 -0.266 0.000 1.123 56 R CA 1.113 56.672 56.100 -0.902 0.000 0.975 56 R CB -0.512 29.231 30.300 -0.928 0.000 0.866 56 R HN 0.280 nan 8.270 nan 0.000 0.446 57 D N 1.468 121.760 120.400 -0.180 0.000 2.104 57 D HA -0.178 4.463 4.640 0.002 0.000 0.194 57 D C 1.217 177.506 176.300 -0.018 0.000 0.994 57 D CA 1.325 55.283 54.000 -0.070 0.000 0.830 57 D CB -0.290 40.479 40.800 -0.052 0.000 0.959 57 D HN 0.428 nan 8.370 nan 0.000 0.452 58 Q N -0.587 119.213 119.800 -0.001 0.000 2.225 58 Q HA 0.244 4.586 4.340 0.002 0.000 0.222 58 Q C 1.293 177.328 176.000 0.058 0.000 0.887 58 Q CA -0.263 55.557 55.803 0.029 0.000 0.958 58 Q CB 0.154 28.909 28.738 0.028 0.000 1.058 58 Q HN 0.254 nan 8.270 nan 0.000 0.459 59 M N -0.424 119.220 119.600 0.074 0.000 2.506 59 M HA -0.056 4.425 4.480 0.002 0.000 0.260 59 M C 1.688 178.039 176.300 0.085 0.000 1.104 59 M CA 1.142 56.505 55.300 0.105 0.000 1.112 59 M CB 0.272 32.960 32.600 0.147 0.000 1.401 59 M HN 0.170 nan 8.290 nan 0.000 0.473 60 R N -0.859 119.679 120.500 0.064 0.000 2.280 60 R HA 0.104 4.445 4.340 0.002 0.000 0.195 60 R C 1.172 177.490 176.300 0.029 0.000 0.935 60 R CA 0.323 56.454 56.100 0.052 0.000 1.033 60 R CB -0.085 30.244 30.300 0.047 0.000 0.964 60 R HN 0.021 nan 8.270 nan 0.000 0.489 61 K N 1.049 121.466 120.400 0.028 0.000 2.417 61 K HA 0.215 4.537 4.320 0.002 0.000 0.196 61 K C 0.388 177.003 176.600 0.026 0.000 1.023 61 K CA 0.043 56.340 56.287 0.018 0.000 1.122 61 K CB 0.218 32.725 32.500 0.013 0.000 0.850 61 K HN 0.213 nan 8.250 nan 0.000 0.521 62 L N 0.765 122.013 121.223 0.041 0.000 2.540 62 L HA 0.079 4.420 4.340 0.002 0.000 0.215 62 L C 0.294 177.186 176.870 0.037 0.000 1.204 62 L CA -0.477 54.389 54.840 0.043 0.000 0.841 62 L CB 0.220 42.314 42.059 0.058 0.000 1.420 62 L HN -0.042 nan 8.230 nan 0.000 0.519 63 D N -0.087 120.336 120.400 0.038 0.000 2.341 63 D HA 0.130 4.771 4.640 0.002 0.000 0.245 63 D C -1.619 174.710 176.300 0.048 0.000 1.106 63 D CA -1.341 52.680 54.000 0.036 0.000 0.905 63 D CB 0.770 41.589 40.800 0.032 0.000 1.202 63 D HN 0.139 nan 8.370 nan 0.000 0.426 64 P HA -0.225 nan 4.420 nan 0.000 0.216 64 P C 1.177 178.525 177.300 0.080 0.000 1.167 64 P CA 1.256 64.396 63.100 0.066 0.000 0.914 64 P CB 0.280 32.016 31.700 0.060 0.000 0.793 65 E N -1.417 118.822 120.200 0.066 0.000 2.204 65 E HA -0.138 4.213 4.350 0.002 0.000 0.195 65 E C 1.538 178.177 176.600 0.064 0.000 0.990 65 E CA 1.237 57.676 56.400 0.065 0.000 0.821 65 E CB -0.205 29.520 29.700 0.040 0.000 0.750 65 E HN 0.197 nan 8.360 nan 0.000 0.477 66 T N 0.315 114.905 114.554 0.060 0.000 2.942 66 T HA -0.060 4.292 4.350 0.002 0.000 0.265 66 T C 1.679 176.429 174.700 0.083 0.000 1.062 66 T CA 0.525 62.661 62.100 0.060 0.000 1.139 66 T CB 0.030 68.927 68.868 0.050 0.000 0.883 66 T HN 0.198 nan 8.240 nan 0.000 0.468 67 Q N 0.700 120.557 119.800 0.094 0.000 2.124 67 Q HA -0.063 4.278 4.340 0.002 0.000 0.202 67 Q C 2.233 178.323 176.000 0.150 0.000 0.977 67 Q CA 1.176 57.050 55.803 0.118 0.000 0.850 67 Q CB -0.059 28.744 28.738 0.108 0.000 0.901 67 Q HN 0.431 nan 8.270 nan 0.000 0.429 68 K N 0.089 120.583 120.400 0.158 0.000 2.167 68 K HA -0.070 4.252 4.320 0.002 0.000 0.203 68 K C 2.080 178.806 176.600 0.209 0.000 1.052 68 K CA 0.388 56.809 56.287 0.224 0.000 0.956 68 K CB 0.013 32.670 32.500 0.263 0.000 0.735 68 K HN 0.054 nan 8.250 nan 0.000 0.451 69 R N 0.969 121.547 120.500 0.130 0.000 2.082 69 R HA -0.123 4.218 4.340 0.002 0.000 0.234 69 R C 2.076 178.440 176.300 0.107 0.000 1.136 69 R CA 1.409 57.562 56.100 0.088 0.000 0.935 69 R CB -0.136 30.195 30.300 0.052 0.000 0.842 69 R HN 0.068 nan 8.270 nan 0.000 0.430 70 I N 1.502 122.139 120.570 0.111 0.000 2.286 70 I HA -0.284 3.887 4.170 0.002 0.000 0.248 70 I C 2.565 178.775 176.117 0.155 0.000 1.115 70 I CA 1.399 62.764 61.300 0.109 0.000 1.392 70 I CB -1.303 36.765 38.000 0.114 0.000 1.065 70 I HN 0.445 nan 8.210 nan 0.000 0.418 71 Q N 1.351 121.283 119.800 0.220 0.000 2.079 71 Q HA -0.258 4.083 4.340 0.002 0.000 0.200 71 Q C 2.285 178.482 176.000 0.328 0.000 0.974 71 Q CA 1.890 57.895 55.803 0.337 0.000 0.840 71 Q CB -0.048 28.869 28.738 0.299 0.000 0.898 71 Q HN 0.435 nan 8.270 nan 0.000 0.430 72 K N 0.072 120.640 120.400 0.279 0.000 2.057 72 K HA -0.136 4.185 4.320 0.002 0.000 0.206 72 K C 2.149 178.838 176.600 0.148 0.000 1.050 72 K CA 1.551 57.998 56.287 0.267 0.000 0.935 72 K CB -0.103 32.546 32.500 0.250 0.000 0.715 72 K HN 0.240 nan 8.250 nan 0.000 0.439 73 M N 0.480 120.137 119.600 0.094 0.000 2.082 73 M HA -0.195 4.286 4.480 0.002 0.000 0.258 73 M C 2.390 178.685 176.300 -0.008 0.000 1.069 73 M CA 1.960 57.282 55.300 0.036 0.000 1.102 73 M CB -0.400 32.212 32.600 0.021 0.000 1.336 73 M HN 0.339 nan 8.290 nan 0.000 0.404 74 A N 0.363 123.159 122.820 -0.040 0.000 1.933 74 A HA -0.062 4.259 4.320 0.002 0.000 0.218 74 A C 2.344 179.752 177.584 -0.294 0.000 1.175 74 A CA 1.893 53.796 52.037 -0.223 0.000 0.628 74 A CB -1.538 17.233 19.000 -0.381 0.000 0.814 74 A HN 0.585 nan 8.150 nan 0.000 0.444 75 G N 0.424 109.173 108.800 -0.084 0.000 2.422 75 G HA2 -0.241 3.720 3.960 0.002 0.000 0.218 75 G HA3 -0.241 3.720 3.960 0.002 0.000 0.218 75 G C 1.654 176.560 174.900 0.011 0.000 1.146 75 G CA 0.929 46.053 45.100 0.039 0.000 0.769 75 G HN 0.719 nan 8.290 nan 0.000 0.547 76 R N -0.107 120.404 120.500 0.018 0.000 2.240 76 R HA 0.193 4.534 4.340 0.002 0.000 0.203 76 R C 1.789 178.076 176.300 -0.023 0.000 1.011 76 R CA 0.391 56.497 56.100 0.011 0.000 1.007 76 R CB -0.126 30.191 30.300 0.030 0.000 0.911 76 R HN 0.070 nan 8.270 nan 0.000 0.468 77 K N 1.549 121.915 120.400 -0.057 0.000 2.097 77 K HA 0.033 4.354 4.320 0.002 0.000 0.205 77 K C 2.044 178.603 176.600 -0.069 0.000 1.050 77 K CA 1.010 57.257 56.287 -0.066 0.000 0.938 77 K CB -0.161 32.285 32.500 -0.090 0.000 0.718 77 K HN 0.306 nan 8.250 nan 0.000 0.442 78 I N 0.692 121.206 120.570 -0.093 0.000 2.500 78 I HA -0.121 4.050 4.170 0.002 0.000 0.252 78 I C 2.364 178.463 176.117 -0.031 0.000 1.142 78 I CA 0.609 61.865 61.300 -0.072 0.000 1.451 78 I CB -0.439 37.502 38.000 -0.099 0.000 1.093 78 I HN -0.042 nan 8.210 nan 0.000 0.430 79 A N 1.046 123.855 122.820 -0.019 0.000 1.892 79 A HA -0.246 4.075 4.320 0.002 0.000 0.218 79 A C 2.226 179.806 177.584 -0.008 0.000 1.188 79 A CA 1.820 53.855 52.037 -0.003 0.000 0.631 79 A CB -0.605 18.401 19.000 0.009 0.000 0.822 79 A HN 0.435 nan 8.150 nan 0.000 0.447 80 E N -1.341 118.851 120.200 -0.013 0.000 2.268 80 E HA -0.116 4.235 4.350 0.002 0.000 0.195 80 E C 1.877 178.467 176.600 -0.018 0.000 0.995 80 E CA 0.865 57.257 56.400 -0.014 0.000 0.836 80 E CB -0.153 29.538 29.700 -0.015 0.000 0.763 80 E HN 0.730 nan 8.360 nan 0.000 0.491 81 M N -0.187 119.401 119.600 -0.021 0.000 2.349 81 M HA -0.036 4.445 4.480 0.002 0.000 0.266 81 M C 1.849 178.137 176.300 -0.020 0.000 1.076 81 M CA 0.959 56.246 55.300 -0.021 0.000 1.126 81 M CB 0.296 32.882 32.600 -0.024 0.000 1.392 81 M HN 0.031 nan 8.290 nan 0.000 0.440 82 A N -0.757 122.053 122.820 -0.017 0.000 2.308 82 A HA 0.066 4.387 4.320 0.002 0.000 0.217 82 A C 1.754 179.324 177.584 -0.023 0.000 1.216 82 A CA 0.175 52.201 52.037 -0.019 0.000 0.864 82 A CB -0.252 18.744 19.000 -0.007 0.000 0.902 82 A HN 0.398 nan 8.150 nan 0.000 0.499 83 K N 0.203 120.591 120.400 -0.019 0.000 2.217 83 K HA -0.061 4.260 4.320 0.002 0.000 0.202 83 K C 0.530 177.115 176.600 -0.026 0.000 1.051 83 K CA 1.277 57.552 56.287 -0.020 0.000 0.952 83 K CB 0.072 32.563 32.500 -0.015 0.000 0.736 83 K HN 0.558 nan 8.250 nan 0.000 0.453 84 E N -0.161 120.021 120.200 -0.030 0.000 2.714 84 E HA 0.110 4.461 4.350 0.002 0.000 0.219 84 E C -0.618 175.955 176.600 -0.044 0.000 0.979 84 E CA -0.126 56.255 56.400 -0.033 0.000 1.092 84 E CB 1.352 31.037 29.700 -0.025 0.000 1.049 84 E HN -0.076 nan 8.360 nan 0.000 0.487 85 S N 1.247 116.913 115.700 -0.057 0.000 2.556 85 S HA 0.321 4.792 4.470 0.002 0.000 0.280 85 S C -2.938 171.587 174.600 -0.124 0.000 1.141 85 S CA -1.200 56.948 58.200 -0.087 0.000 0.883 85 S CB 1.346 64.507 63.200 -0.065 0.000 1.103 85 S HN -0.218 nan 8.310 nan 0.000 0.453 86 P HA 0.303 nan 4.420 nan 0.000 0.268 86 P C -1.277 175.884 177.300 -0.233 0.000 1.205 86 P CA -0.315 62.570 63.100 -0.358 0.000 0.771 86 P CB 0.560 31.775 31.700 -0.809 0.000 0.858 87 V N 2.655 122.577 119.914 0.013 0.000 2.447 87 V HA 0.480 4.601 4.120 0.002 0.000 0.292 87 V C 0.195 176.458 176.094 0.281 0.000 1.021 87 V CA -0.901 61.498 62.300 0.165 0.000 0.850 87 V CB 1.532 33.397 31.823 0.069 0.000 1.005 87 V HN 0.608 nan 8.190 nan 0.000 0.426 88 A N 5.364 128.385 122.820 0.335 0.000 2.671 88 A HA 0.551 4.872 4.320 0.002 0.000 0.306 88 A C -0.001 177.628 177.584 0.076 0.000 1.473 88 A CA -0.160 51.951 52.037 0.123 0.000 1.155 88 A CB -0.128 18.843 19.000 -0.048 0.000 1.123 88 A HN 0.671 nan 8.150 nan 0.000 0.545 89 V N 2.996 122.956 119.914 0.077 0.000 2.508 89 V HA 0.050 4.171 4.120 0.002 0.000 0.281 89 V C 0.188 176.315 176.094 0.054 0.000 1.041 89 V CA -0.031 62.316 62.300 0.078 0.000 1.016 89 V CB 1.112 33.003 31.823 0.112 0.000 0.984 89 V HN 0.803 nan 8.190 nan 0.000 0.478 90 D N 3.672 124.102 120.400 0.049 0.000 2.428 90 D HA 0.461 5.102 4.640 0.002 0.000 0.221 90 D C 0.150 176.434 176.300 -0.027 0.000 1.123 90 D CA 0.326 54.328 54.000 0.003 0.000 0.869 90 D CB 1.081 41.878 40.800 -0.005 0.000 1.032 90 D HN 0.712 nan 8.370 nan 0.000 0.506 91 T N 2.029 116.514 114.554 -0.114 0.000 2.564 91 T HA 0.399 4.750 4.350 0.002 0.000 0.265 91 T C -1.440 173.024 174.700 -0.394 0.000 0.908 91 T CA -0.417 61.521 62.100 -0.270 0.000 1.166 91 T CB 0.640 69.340 68.868 -0.280 0.000 1.497 91 T HN 0.307 nan 8.240 nan 0.000 0.484 92 H N 0.190 119.209 119.070 -0.086 0.000 2.894 92 H HA 0.524 5.082 4.556 0.002 0.000 0.367 92 H C 0.685 176.014 175.328 0.003 0.000 1.144 92 H CA -0.465 55.566 56.048 -0.028 0.000 1.180 92 H CB 1.965 31.736 29.762 0.014 0.000 1.758 92 H HN 0.519 nan 8.280 nan 0.000 0.541 93 S N 1.535 117.343 115.700 0.179 0.000 2.355 93 S HA -0.040 4.431 4.470 0.002 0.000 0.222 93 S C 0.645 175.338 174.600 0.155 0.000 1.031 93 S CA 1.667 59.970 58.200 0.171 0.000 0.993 93 S CB 0.164 63.367 63.200 0.005 0.000 0.859 93 S HN 0.826 nan 8.310 nan 0.000 0.453 94 T N -0.801 113.841 114.554 0.146 0.000 2.933 94 T HA 0.666 5.018 4.350 0.002 0.000 0.305 94 T C -0.902 173.994 174.700 0.327 0.000 1.092 94 T CA -0.882 61.353 62.100 0.227 0.000 1.008 94 T CB 1.637 70.651 68.868 0.244 0.000 1.102 94 T HN -0.076 nan 8.240 nan 0.000 0.469 95 V N 3.220 123.273 119.914 0.232 0.000 2.567 95 V HA 0.420 4.542 4.120 0.002 0.000 0.289 95 V C 0.488 176.627 176.094 0.075 0.000 1.049 95 V CA -0.879 61.513 62.300 0.153 0.000 0.969 95 V CB 1.310 33.206 31.823 0.123 0.000 0.995 95 V HN 0.807 nan 8.190 nan 0.000 0.471 96 K N 3.885 124.244 120.400 -0.068 0.000 2.285 96 K HA 0.407 4.728 4.320 0.002 0.000 0.286 96 K C 0.156 176.673 176.600 -0.138 0.000 1.072 96 K CA -0.002 56.160 56.287 -0.207 0.000 0.913 96 K CB 1.236 33.564 32.500 -0.287 0.000 1.067 96 K HN 1.005 nan 8.250 nan 0.000 0.479 97 T N -0.209 114.251 114.554 -0.156 0.000 2.916 97 T HA 0.379 4.730 4.350 0.002 0.000 0.292 97 T C -2.162 172.460 174.700 -0.130 0.000 1.064 97 T CA -1.954 60.087 62.100 -0.099 0.000 1.011 97 T CB 1.831 70.672 68.868 -0.046 0.000 1.152 97 T HN 0.085 nan 8.240 nan 0.000 0.510 98 P HA 0.040 nan 4.420 nan 0.000 0.226 98 P C 0.703 177.953 177.300 -0.083 0.000 1.146 98 P CA 0.733 63.783 63.100 -0.083 0.000 0.773 98 P CB 0.113 31.783 31.700 -0.050 0.000 0.772 99 K N -0.900 119.454 120.400 -0.076 0.000 2.455 99 K HA 0.402 4.723 4.320 0.002 0.000 0.206 99 K C 1.059 177.614 176.600 -0.075 0.000 1.027 99 K CA 0.342 56.596 56.287 -0.055 0.000 1.113 99 K CB 0.599 33.087 32.500 -0.020 0.000 0.850 99 K HN 0.157 nan 8.250 nan 0.000 0.503 100 G N 1.108 109.813 108.800 -0.159 0.000 2.512 100 G HA2 -0.261 3.700 3.960 0.002 0.000 0.210 100 G HA3 -0.261 3.700 3.960 0.002 0.000 0.210 100 G C -1.306 173.428 174.900 -0.276 0.000 1.295 100 G CA -0.884 44.064 45.100 -0.254 0.000 0.934 100 G HN 0.141 nan 8.290 nan 0.000 0.554 101 Y N 0.387 120.685 120.300 -0.003 0.000 2.650 101 Y HA 0.518 5.069 4.550 0.002 0.000 0.343 101 Y C 1.005 176.925 175.900 0.033 0.000 1.078 101 Y CA -0.323 57.784 58.100 0.012 0.000 1.356 101 Y CB 0.763 39.250 38.460 0.045 0.000 1.204 101 Y HN 0.643 nan 8.280 nan 0.000 0.508 102 L N 6.729 128.038 121.223 0.143 0.000 2.410 102 L HA 0.437 4.778 4.340 0.002 0.000 0.273 102 L C -2.424 174.528 176.870 0.136 0.000 1.144 102 L CA -1.625 53.288 54.840 0.123 0.000 0.863 102 L CB 0.397 42.512 42.059 0.093 0.000 1.140 102 L HN 0.232 nan 8.230 nan 0.000 0.463 103 P HA 0.145 nan 4.420 nan 0.000 0.273 103 P C 0.096 177.438 177.300 0.069 0.000 1.258 103 P CA 0.149 63.313 63.100 0.106 0.000 0.802 103 P CB 0.452 32.191 31.700 0.065 0.000 1.040 104 G N -1.367 107.472 108.800 0.065 0.000 2.945 104 G HA2 0.317 4.278 3.960 0.002 0.000 0.225 104 G HA3 0.317 4.278 3.960 0.002 0.000 0.225 104 G C -0.161 174.561 174.900 -0.298 0.000 1.046 104 G CA 0.024 45.074 45.100 -0.085 0.000 0.842 104 G HN 0.334 nan 8.290 nan 0.000 0.543 105 L N 1.761 122.795 121.223 -0.316 0.000 2.422 105 L HA 0.293 4.634 4.340 0.002 0.000 0.263 105 L C -2.682 173.887 176.870 -0.502 0.000 1.372 105 L CA -1.478 53.039 54.840 -0.538 0.000 0.857 105 L CB 2.530 44.044 42.059 -0.909 0.000 1.024 105 L HN -0.122 nan 8.230 nan 0.000 0.507 106 P HA 0.069 nan 4.420 nan 0.000 0.272 106 P C 0.856 177.705 177.300 -0.752 0.000 1.248 106 P CA 0.004 62.610 63.100 -0.824 0.000 0.799 106 P CB 0.878 31.496 31.700 -1.803 0.000 0.997 107 A N 0.576 123.094 122.820 -0.503 0.000 1.873 107 A HA -0.204 4.117 4.320 0.002 0.000 0.218 107 A C 1.973 179.478 177.584 -0.132 0.000 1.193 107 A CA 2.535 54.461 52.037 -0.185 0.000 0.629 107 A CB -2.155 16.852 19.000 0.012 0.000 0.826 107 A HN 0.833 nan 8.150 nan 0.000 0.447 108 W N -0.599 120.713 121.300 0.021 0.000 2.387 108 W HA 0.021 4.683 4.660 0.002 0.000 0.272 108 W C 1.171 177.699 176.519 0.014 0.000 1.224 108 W CA 1.091 58.447 57.345 0.018 0.000 1.210 108 W CB -0.841 28.634 29.460 0.024 0.000 1.125 108 W HN 0.047 nan 8.180 nan 0.000 0.572 109 V N 1.190 120.937 119.914 -0.279 0.000 2.685 109 V HA -0.102 4.019 4.120 0.002 0.000 0.244 109 V C 2.413 178.434 176.094 -0.121 0.000 1.054 109 V CA 0.964 63.184 62.300 -0.134 0.000 1.076 109 V CB -0.545 31.147 31.823 -0.217 0.000 0.725 109 V HN 0.228 nan 8.190 nan 0.000 0.467 110 L N -0.019 121.079 121.223 -0.208 0.000 2.017 110 L HA -0.170 4.171 4.340 0.002 0.000 0.208 110 L C 2.693 179.525 176.870 -0.063 0.000 1.073 110 L CA 2.029 56.768 54.840 -0.169 0.000 0.745 110 L CB -0.949 40.993 42.059 -0.195 0.000 0.894 110 L HN 0.353 nan 8.230 nan 0.000 0.432 111 T N -0.479 114.062 114.554 -0.021 0.000 2.594 111 T HA -0.328 4.024 4.350 0.002 0.000 0.266 111 T C 1.615 176.333 174.700 0.030 0.000 1.070 111 T CA 2.063 64.177 62.100 0.023 0.000 1.166 111 T CB -0.414 68.494 68.868 0.066 0.000 0.862 111 T HN 0.388 nan 8.240 nan 0.000 0.436 112 E N 0.565 120.793 120.200 0.048 0.000 2.055 112 E HA -0.172 4.180 4.350 0.002 0.000 0.209 112 E C 2.271 178.889 176.600 0.029 0.000 1.036 112 E CA 1.591 58.021 56.400 0.050 0.000 0.849 112 E CB -0.392 29.356 29.700 0.079 0.000 0.767 112 E HN 0.429 nan 8.360 nan 0.000 0.461 113 L N -0.204 121.030 121.223 0.019 0.000 2.095 113 L HA -0.038 4.303 4.340 0.002 0.000 0.204 113 L C 0.826 177.699 176.870 0.006 0.000 1.080 113 L CA 0.217 55.066 54.840 0.015 0.000 0.759 113 L CB -0.355 41.715 42.059 0.018 0.000 0.914 113 L HN 0.226 nan 8.230 nan 0.000 0.439 114 N N -0.270 118.426 118.700 -0.006 0.000 2.681 114 N HA -0.105 4.636 4.740 0.002 0.000 0.259 114 N C -2.437 173.073 175.510 -0.000 0.000 1.066 114 N CA -0.030 53.018 53.050 -0.004 0.000 0.717 114 N CB -0.677 37.813 38.487 0.005 0.000 0.885 114 N HN 0.120 nan 8.380 nan 0.000 0.547 115 P HA 0.187 nan 4.420 nan 0.000 0.272 115 P C 0.416 177.725 177.300 0.015 0.000 1.230 115 P CA -0.177 62.926 63.100 0.005 0.000 0.788 115 P CB 0.685 32.377 31.700 -0.012 0.000 0.949 116 D N -0.088 120.329 120.400 0.028 0.000 2.463 116 D HA 0.204 4.846 4.640 0.002 0.000 0.237 116 D C 0.451 176.767 176.300 0.028 0.000 1.013 116 D CA 0.894 54.911 54.000 0.029 0.000 0.910 116 D CB 0.537 41.362 40.800 0.042 0.000 1.080 116 D HN 0.285 nan 8.370 nan 0.000 0.498 117 I N 1.278 121.865 120.570 0.029 0.000 2.533 117 I HA 0.255 4.426 4.170 0.002 0.000 0.290 117 I C -0.806 175.325 176.117 0.022 0.000 1.056 117 I CA -0.862 60.451 61.300 0.022 0.000 1.057 117 I CB 2.997 41.006 38.000 0.015 0.000 1.240 117 I HN -0.405 nan 8.210 nan 0.000 0.423 118 V N 6.776 126.706 119.914 0.027 0.000 2.417 118 V HA 0.526 4.647 4.120 0.002 0.000 0.291 118 V C -0.100 176.005 176.094 0.019 0.000 1.024 118 V CA -0.416 61.908 62.300 0.041 0.000 0.861 118 V CB 2.050 33.929 31.823 0.093 0.000 0.985 118 V HN 0.479 nan 8.190 nan 0.000 0.436 119 I N 4.427 125.003 120.570 0.010 0.000 2.509 119 I HA 0.538 4.710 4.170 0.002 0.000 0.293 119 I C -0.827 175.285 176.117 -0.009 0.000 1.020 119 I CA -0.896 60.399 61.300 -0.008 0.000 1.088 119 I CB 2.404 40.393 38.000 -0.018 0.000 1.267 119 I HN 0.273 nan 8.210 nan 0.000 0.430 120 V N 6.608 126.507 119.914 -0.025 0.000 2.384 120 V HA 0.386 4.508 4.120 0.002 0.000 0.287 120 V C -0.081 175.992 176.094 -0.035 0.000 1.020 120 V CA -0.701 61.577 62.300 -0.036 0.000 0.850 120 V CB 1.811 33.594 31.823 -0.065 0.000 0.987 120 V HN 0.374 nan 8.190 nan 0.000 0.436 121 V N 4.797 124.696 119.914 -0.026 0.000 2.472 121 V HA 0.571 4.693 4.120 0.002 0.000 0.290 121 V C -0.019 176.056 176.094 -0.032 0.000 1.037 121 V CA -0.443 61.844 62.300 -0.023 0.000 0.908 121 V CB 1.578 33.396 31.823 -0.008 0.000 0.985 121 V HN 0.961 nan 8.190 nan 0.000 0.454 122 E N 1.274 121.455 120.200 -0.031 0.000 2.429 122 E HA 0.776 5.128 4.350 0.002 0.000 0.276 122 E C -0.929 175.657 176.600 -0.023 0.000 0.953 122 E CA -0.613 55.766 56.400 -0.035 0.000 0.787 122 E CB 2.722 32.395 29.700 -0.045 0.000 1.307 122 E HN 0.711 nan 8.360 nan 0.000 0.458 123 T N -0.100 114.442 114.554 -0.019 0.000 2.686 123 T HA 0.096 4.447 4.350 0.002 0.000 0.308 123 T C -1.747 172.949 174.700 -0.006 0.000 1.667 123 T CA -0.791 61.302 62.100 -0.012 0.000 0.987 123 T CB 1.026 69.890 68.868 -0.007 0.000 1.652 123 T HN 0.351 nan 8.240 nan 0.000 0.496 124 D N 0.726 121.124 120.400 -0.003 0.000 2.506 124 D HA 0.257 4.898 4.640 0.002 0.000 0.234 124 D C 1.461 177.765 176.300 0.006 0.000 1.143 124 D CA 1.109 55.110 54.000 0.002 0.000 0.871 124 D CB 0.779 41.580 40.800 0.003 0.000 1.190 124 D HN 0.713 nan 8.370 nan 0.000 0.459 125 G N 1.542 110.349 108.800 0.011 0.000 2.708 125 G HA2 -0.186 3.776 3.960 0.002 0.000 0.210 125 G HA3 -0.186 3.776 3.960 0.002 0.000 0.210 125 G C 1.027 175.935 174.900 0.013 0.000 1.141 125 G CA 0.157 45.267 45.100 0.016 0.000 0.788 125 G HN 0.361 nan 8.290 nan 0.000 0.531 126 D N 0.532 120.937 120.400 0.010 0.000 2.162 126 D HA -0.006 4.635 4.640 0.002 0.000 0.205 126 D C 2.370 178.674 176.300 0.007 0.000 0.964 126 D CA 0.547 54.551 54.000 0.008 0.000 0.847 126 D CB 0.020 40.824 40.800 0.006 0.000 0.988 126 D HN 0.377 nan 8.370 nan 0.000 0.480 127 E N 0.288 120.491 120.200 0.006 0.000 2.072 127 E HA -0.063 4.288 4.350 0.002 0.000 0.191 127 E C 2.276 178.880 176.600 0.007 0.000 0.985 127 E CA 0.397 56.800 56.400 0.005 0.000 0.801 127 E CB 0.121 29.822 29.700 0.003 0.000 0.750 127 E HN 0.289 nan 8.360 nan 0.000 0.452 128 I N 0.715 121.290 120.570 0.009 0.000 2.315 128 I HA -0.228 3.943 4.170 0.002 0.000 0.248 128 I C 2.252 178.377 176.117 0.013 0.000 1.117 128 I CA 0.466 61.773 61.300 0.012 0.000 1.404 128 I CB -0.035 37.973 38.000 0.015 0.000 1.071 128 I HN 0.139 nan 8.210 nan 0.000 0.419 129 L N 0.174 121.404 121.223 0.012 0.000 2.191 129 L HA -0.136 4.206 4.340 0.002 0.000 0.212 129 L C 2.289 179.164 176.870 0.009 0.000 1.103 129 L CA 1.786 56.633 54.840 0.011 0.000 0.769 129 L CB -0.469 41.596 42.059 0.010 0.000 0.908 129 L HN 0.210 nan 8.230 nan 0.000 0.438 130 M N -2.209 117.395 119.600 0.008 0.000 2.435 130 M HA -0.053 4.428 4.480 0.002 0.000 0.265 130 M C 2.161 178.465 176.300 0.007 0.000 1.104 130 M CA 0.721 56.025 55.300 0.006 0.000 1.140 130 M CB -0.160 32.443 32.600 0.005 0.000 1.372 130 M HN 0.115 nan 8.290 nan 0.000 0.456 131 R N 0.561 121.066 120.500 0.008 0.000 2.075 131 R HA -0.047 4.294 4.340 0.002 0.000 0.232 131 R C 2.177 178.483 176.300 0.010 0.000 1.126 131 R CA 1.179 57.285 56.100 0.009 0.000 0.963 131 R CB -0.267 30.039 30.300 0.011 0.000 0.858 131 R HN 0.392 nan 8.270 nan 0.000 0.435 132 R N 0.537 121.044 120.500 0.011 0.000 2.127 132 R HA -0.122 4.219 4.340 0.002 0.000 0.238 132 R C 2.159 178.463 176.300 0.007 0.000 1.134 132 R CA 1.185 57.292 56.100 0.011 0.000 0.975 132 R CB -0.304 30.003 30.300 0.012 0.000 0.865 132 R HN 0.218 nan 8.270 nan 0.000 0.447 133 L N -0.014 121.213 121.223 0.006 0.000 2.202 133 L HA 0.014 4.355 4.340 0.002 0.000 0.205 133 L C 1.204 178.077 176.870 0.004 0.000 1.083 133 L CA 0.543 55.386 54.840 0.005 0.000 0.790 133 L CB -0.007 42.054 42.059 0.004 0.000 0.942 133 L HN 0.065 nan 8.230 nan 0.000 0.452 134 S N -1.035 114.668 115.700 0.005 0.000 3.513 134 S HA 0.212 4.683 4.470 0.002 0.000 0.209 134 S C -0.288 174.315 174.600 0.005 0.000 1.446 134 S CA -0.560 57.643 58.200 0.004 0.000 1.150 134 S CB -0.279 62.923 63.200 0.004 0.000 1.266 134 S HN 0.182 nan 8.310 nan 0.000 0.502 135 D N 0.808 121.211 120.400 0.005 0.000 2.364 135 D HA 0.217 4.858 4.640 0.002 0.000 0.251 135 D C 0.739 177.041 176.300 0.003 0.000 1.282 135 D CA -0.300 53.703 54.000 0.005 0.000 0.927 135 D CB 0.967 41.771 40.800 0.007 0.000 1.267 135 D HN 0.031 nan 8.370 nan 0.000 0.531 136 E N 0.599 120.801 120.200 0.003 0.000 2.118 136 E HA -0.158 4.193 4.350 0.002 0.000 0.195 136 E C 1.719 178.319 176.600 0.000 0.000 0.992 136 E CA 1.016 57.417 56.400 0.002 0.000 0.804 136 E CB -0.143 29.558 29.700 0.002 0.000 0.741 136 E HN 0.560 nan 8.360 nan 0.000 0.458 137 S N 0.225 115.925 115.700 0.000 0.000 2.520 137 S HA -0.150 4.321 4.470 0.002 0.000 0.249 137 S C 0.984 175.580 174.600 -0.007 0.000 0.983 137 S CA 0.607 58.805 58.200 -0.002 0.000 0.958 137 S CB 0.018 63.218 63.200 -0.001 0.000 0.750 137 S HN 0.083 nan 8.310 nan 0.000 0.527 138 R N -0.528 119.969 120.500 -0.005 0.000 3.176 138 R HA 0.597 4.938 4.340 0.002 0.000 0.247 138 R C -0.914 175.383 176.300 -0.005 0.000 1.382 138 R CA -1.040 55.056 56.100 -0.007 0.000 1.040 138 R CB 0.776 31.073 30.300 -0.004 0.000 1.426 138 R HN -0.025 nan 8.270 nan 0.000 0.485 139 K N 1.252 121.649 120.400 -0.006 0.000 3.200 139 K HA 0.290 4.611 4.320 0.002 0.000 0.179 139 K C -0.860 175.738 176.600 -0.004 0.000 1.153 139 K CA -0.225 56.059 56.287 -0.005 0.000 0.836 139 K CB 1.516 34.012 32.500 -0.007 0.000 1.051 139 K HN 0.272 nan 8.250 nan 0.000 0.594 140 R N 0.387 120.887 120.500 -0.001 0.000 2.637 140 R HA 0.039 4.380 4.340 0.002 0.000 0.269 140 R C 0.941 177.241 176.300 -0.002 0.000 1.089 140 R CA 0.058 56.158 56.100 0.000 0.000 1.177 140 R CB 0.526 30.829 30.300 0.005 0.000 1.091 140 R HN 0.298 nan 8.270 nan 0.000 0.540 141 D N 1.294 121.692 120.400 -0.003 0.000 2.367 141 D HA -0.009 4.632 4.640 0.002 0.000 0.207 141 D C -0.178 176.119 176.300 -0.005 0.000 1.034 141 D CA -0.090 53.906 54.000 -0.006 0.000 0.861 141 D CB -0.054 40.739 40.800 -0.012 0.000 0.943 141 D HN 0.459 nan 8.370 nan 0.000 0.515 142 L N -0.656 120.566 121.223 -0.001 0.000 3.521 142 L HA -0.178 4.163 4.340 0.002 0.000 0.653 142 L C -0.866 176.004 176.870 0.000 0.000 1.077 142 L CA 0.294 55.135 54.840 0.002 0.000 1.144 142 L CB -1.652 40.408 42.059 0.001 0.000 1.447 142 L HN -0.009 nan 8.230 nan 0.000 0.811 143 E N 1.634 121.836 120.200 0.003 0.000 2.504 143 E HA 0.582 4.933 4.350 0.002 0.000 0.253 143 E C 0.389 176.993 176.600 0.007 0.000 1.151 143 E CA -0.190 56.210 56.400 0.001 0.000 0.972 143 E CB 0.954 30.653 29.700 -0.002 0.000 1.247 143 E HN 0.692 nan 8.360 nan 0.000 0.519 144 T N -1.515 113.043 114.554 0.007 0.000 2.910 144 T HA 0.089 4.440 4.350 0.002 0.000 0.293 144 T C 1.194 175.904 174.700 0.017 0.000 1.015 144 T CA -0.525 61.580 62.100 0.009 0.000 1.094 144 T CB 1.099 69.970 68.868 0.005 0.000 0.968 144 T HN 0.251 nan 8.240 nan 0.000 0.521 145 T N 2.150 116.713 114.554 0.016 0.000 2.635 145 T HA -0.180 4.171 4.350 0.002 0.000 0.267 145 T C 2.394 177.110 174.700 0.027 0.000 1.040 145 T CA 1.806 63.918 62.100 0.020 0.000 1.156 145 T CB -0.884 67.992 68.868 0.014 0.000 0.863 145 T HN 0.836 nan 8.240 nan 0.000 0.430 146 A N 1.400 124.232 122.820 0.021 0.000 1.978 146 A HA -0.135 4.186 4.320 0.002 0.000 0.220 146 A C 2.555 180.162 177.584 0.037 0.000 1.170 146 A CA 2.340 54.390 52.037 0.021 0.000 0.636 146 A CB -0.863 18.142 19.000 0.009 0.000 0.810 146 A HN 0.618 nan 8.150 nan 0.000 0.448 147 S N -0.413 115.312 115.700 0.041 0.000 2.436 147 S HA -0.022 4.449 4.470 0.002 0.000 0.228 147 S C 1.831 176.497 174.600 0.111 0.000 1.014 147 S CA 1.033 59.272 58.200 0.066 0.000 0.950 147 S CB -0.624 62.598 63.200 0.037 0.000 0.784 147 S HN 0.500 nan 8.310 nan 0.000 0.504 148 I N 1.495 122.118 120.570 0.089 0.000 2.233 148 I HA -0.061 4.110 4.170 0.002 0.000 0.243 148 I C 2.699 178.879 176.117 0.105 0.000 1.093 148 I CA 1.143 62.509 61.300 0.110 0.000 1.380 148 I CB -0.391 37.650 38.000 0.069 0.000 1.067 148 I HN 0.244 nan 8.210 nan 0.000 0.413 149 E N 0.760 121.006 120.200 0.076 0.000 2.204 149 E HA -0.245 4.106 4.350 0.002 0.000 0.195 149 E C 1.906 178.571 176.600 0.107 0.000 0.990 149 E CA 0.950 57.396 56.400 0.076 0.000 0.821 149 E CB -0.208 29.529 29.700 0.061 0.000 0.750 149 E HN 0.561 nan 8.360 nan 0.000 0.477 150 E N 0.086 120.346 120.200 0.101 0.000 2.072 150 E HA -0.178 4.174 4.350 0.002 0.000 0.190 150 E C 2.115 178.774 176.600 0.098 0.000 0.982 150 E CA 0.567 57.019 56.400 0.085 0.000 0.803 150 E CB -0.060 29.696 29.700 0.093 0.000 0.755 150 E HN 0.415 nan 8.360 nan 0.000 0.453 151 H N 0.243 119.321 119.070 0.013 0.000 2.321 151 H HA -0.096 4.461 4.556 0.002 0.000 0.300 151 H C 2.087 177.335 175.328 -0.132 0.000 1.087 151 H CA 1.497 57.465 56.048 -0.134 0.000 1.319 151 H CB 0.260 30.067 29.762 0.076 0.000 1.379 151 H HN 0.234 nan 8.280 nan 0.000 0.501 152 Q N -0.493 119.269 119.800 -0.064 0.000 2.291 152 Q HA -0.153 4.188 4.340 0.002 0.000 0.206 152 Q C 1.971 177.920 176.000 -0.085 0.000 0.976 152 Q CA 1.020 56.743 55.803 -0.134 0.000 0.875 152 Q CB -0.039 28.655 28.738 -0.073 0.000 0.927 152 Q HN 0.413 nan 8.270 nan 0.000 0.450 153 F N 1.106 120.968 119.950 -0.146 0.000 2.053 153 F HA -0.196 4.332 4.527 0.002 0.000 0.292 153 F C 2.059 177.750 175.800 -0.181 0.000 1.125 153 F CA 1.230 59.149 58.000 -0.135 0.000 1.193 153 F CB -0.167 38.777 39.000 -0.094 0.000 0.996 153 F HN -0.018 nan 8.300 nan 0.000 0.470 154 M N 0.599 120.316 119.600 0.195 0.000 2.195 154 M HA -0.239 4.242 4.480 0.002 0.000 0.260 154 M C 1.695 177.872 176.300 -0.206 0.000 1.066 154 M CA 1.273 56.538 55.300 -0.058 0.000 1.089 154 M CB -1.839 30.552 32.600 -0.347 0.000 1.377 154 M HN 0.237 nan 8.290 nan 0.000 0.411 155 N N 0.465 119.013 118.700 -0.252 0.000 2.104 155 N HA -0.124 4.617 4.740 0.002 0.000 0.190 155 N C 1.799 177.154 175.510 -0.258 0.000 1.024 155 N CA 1.203 54.095 53.050 -0.263 0.000 0.853 155 N CB -0.285 38.014 38.487 -0.314 0.000 1.008 155 N HN 0.395 nan 8.380 nan 0.000 0.424 156 R N 0.070 120.407 120.500 -0.271 0.000 2.075 156 R HA 0.083 4.424 4.340 0.002 0.000 0.232 156 R C 2.066 178.186 176.300 -0.301 0.000 1.126 156 R CA 1.176 57.104 56.100 -0.286 0.000 0.963 156 R CB -0.275 29.815 30.300 -0.349 0.000 0.858 156 R HN 0.204 nan 8.270 nan 0.000 0.435 157 A N 1.099 123.735 122.820 -0.307 0.000 1.930 157 A HA -0.077 4.244 4.320 0.002 0.000 0.217 157 A C 2.327 179.734 177.584 -0.295 0.000 1.175 157 A CA 1.516 53.403 52.037 -0.250 0.000 0.627 157 A CB -0.521 18.387 19.000 -0.154 0.000 0.815 157 A HN 0.394 nan 8.150 nan 0.000 0.443 158 A N 0.103 122.713 122.820 -0.350 0.000 1.873 158 A HA 0.060 4.382 4.320 0.002 0.000 0.218 158 A C 2.499 179.458 177.584 -1.042 0.000 1.193 158 A CA 2.430 54.097 52.037 -0.616 0.000 0.629 158 A CB -1.098 17.638 19.000 -0.441 0.000 0.826 158 A HN 1.130 nan 8.150 nan 0.000 0.447 159 A N -1.879 120.553 122.820 -0.647 0.000 2.014 159 A HA 0.070 4.392 4.320 0.002 0.000 0.218 159 A C 2.115 179.518 177.584 -0.302 0.000 1.163 159 A CA 1.920 53.673 52.037 -0.473 0.000 0.652 159 A CB -0.405 18.491 19.000 -0.173 0.000 0.808 159 A HN 0.548 nan 8.150 nan 0.000 0.449 160 M N -0.189 119.242 119.600 -0.281 0.000 2.098 160 M HA -0.051 4.431 4.480 0.002 0.000 0.262 160 M C 2.163 178.371 176.300 -0.153 0.000 1.072 160 M CA 2.032 57.226 55.300 -0.176 0.000 1.133 160 M CB -0.583 31.922 32.600 -0.159 0.000 1.344 160 M HN 0.274 nan 8.290 nan 0.000 0.414 161 S N -0.241 115.332 115.700 -0.211 0.000 2.414 161 S HA -0.240 4.231 4.470 0.002 0.000 0.241 161 S C 1.718 176.316 174.600 -0.004 0.000 1.079 161 S CA 1.894 60.016 58.200 -0.131 0.000 1.087 161 S CB -0.758 62.337 63.200 -0.175 0.000 0.927 161 S HN 0.548 nan 8.310 nan 0.000 0.456 162 Y N 1.121 121.387 120.300 -0.057 0.000 2.263 162 Y HA 0.085 4.636 4.550 0.002 0.000 0.292 162 Y C 2.720 178.594 175.900 -0.043 0.000 1.130 162 Y CA 0.098 58.164 58.100 -0.057 0.000 1.179 162 Y CB -1.473 36.949 38.460 -0.064 0.000 0.998 162 Y HN 0.303 nan 8.280 nan 0.000 0.532 163 G N -0.180 108.682 108.800 0.103 0.000 2.446 163 G HA2 -0.207 3.754 3.960 0.002 0.000 0.217 163 G HA3 -0.207 3.754 3.960 0.002 0.000 0.217 163 G C 1.801 176.719 174.900 0.030 0.000 1.168 163 G CA 1.492 46.620 45.100 0.046 0.000 0.771 163 G HN 0.293 nan 8.290 nan 0.000 0.551 164 V N 0.814 120.739 119.914 0.020 0.000 2.490 164 V HA -0.080 4.042 4.120 0.002 0.000 0.250 164 V C 2.780 178.888 176.094 0.024 0.000 1.061 164 V CA 1.284 63.592 62.300 0.013 0.000 1.064 164 V CB -0.328 31.496 31.823 0.002 0.000 0.670 164 V HN 0.326 nan 8.190 nan 0.000 0.461 165 L N 0.288 121.535 121.223 0.040 0.000 2.121 165 L HA -0.046 4.296 4.340 0.002 0.000 0.200 165 L C 2.750 179.637 176.870 0.029 0.000 1.077 165 L CA 1.821 56.683 54.840 0.037 0.000 0.766 165 L CB -1.104 40.984 42.059 0.049 0.000 0.931 165 L HN 0.487 nan 8.230 nan 0.000 0.452 166 T N -3.092 111.480 114.554 0.030 0.000 3.055 166 T HA 0.091 4.442 4.350 0.002 0.000 0.265 166 T C 1.551 176.263 174.700 0.019 0.000 1.111 166 T CA 0.660 62.771 62.100 0.018 0.000 1.118 166 T CB 0.123 68.997 68.868 0.010 0.000 0.909 166 T HN 0.527 nan 8.240 nan 0.000 0.501 167 G N 1.504 110.317 108.800 0.022 0.000 2.184 167 G HA2 -0.103 3.859 3.960 0.002 0.000 0.264 167 G HA3 -0.103 3.859 3.960 0.002 0.000 0.264 167 G C 0.413 175.323 174.900 0.017 0.000 0.975 167 G CA 0.117 45.227 45.100 0.017 0.000 0.642 167 G HN 1.249 nan 8.290 nan 0.000 0.536 168 A N 0.216 123.050 122.820 0.023 0.000 2.536 168 A HA 0.552 4.874 4.320 0.002 0.000 0.234 168 A C 1.130 178.726 177.584 0.019 0.000 1.076 168 A CA 1.430 53.481 52.037 0.024 0.000 0.769 168 A CB 0.055 19.074 19.000 0.032 0.000 1.020 168 A HN 1.875 nan 8.150 nan 0.000 0.508 169 T N -0.848 113.715 114.554 0.015 0.000 2.882 169 T HA 0.519 4.870 4.350 0.002 0.000 0.287 169 T C -0.333 174.370 174.700 0.005 0.000 0.992 169 T CA -0.713 61.391 62.100 0.006 0.000 1.076 169 T CB 1.068 69.938 68.868 0.002 0.000 0.961 169 T HN 0.591 nan 8.240 nan 0.000 0.490 170 V N 3.228 123.139 119.914 -0.006 0.000 2.304 170 V HA 0.425 4.546 4.120 0.002 0.000 0.269 170 V C 0.243 176.322 176.094 -0.025 0.000 1.036 170 V CA -0.809 61.482 62.300 -0.015 0.000 0.840 170 V CB 0.444 32.249 31.823 -0.031 0.000 1.036 170 V HN 0.929 nan 8.190 nan 0.000 0.466 171 K N 5.588 125.975 120.400 -0.021 0.000 2.211 171 K HA 0.609 4.931 4.320 0.002 0.000 0.275 171 K C -0.900 175.680 176.600 -0.033 0.000 1.024 171 K CA -0.193 56.079 56.287 -0.026 0.000 0.887 171 K CB 0.944 33.431 32.500 -0.022 0.000 1.084 171 K HN 0.595 nan 8.250 nan 0.000 0.463 172 I N 4.543 125.090 120.570 -0.039 0.000 2.412 172 I HA 0.433 4.604 4.170 0.002 0.000 0.296 172 I C -0.852 175.242 176.117 -0.037 0.000 0.987 172 I CA -1.216 60.057 61.300 -0.044 0.000 1.180 172 I CB 1.886 39.853 38.000 -0.055 0.000 1.340 172 I HN 0.287 nan 8.210 nan 0.000 0.455 173 V N 6.015 125.908 119.914 -0.035 0.000 2.851 173 V HA 0.377 4.499 4.120 0.002 0.000 0.307 173 V C -0.647 175.430 176.094 -0.028 0.000 1.129 173 V CA -0.959 61.323 62.300 -0.030 0.000 0.932 173 V CB 2.469 34.275 31.823 -0.028 0.000 1.024 173 V HN 0.583 nan 8.190 nan 0.000 0.426 174 K N 2.888 123.273 120.400 -0.024 0.000 2.164 174 K HA 0.531 4.852 4.320 0.002 0.000 0.258 174 K C -0.814 175.777 176.600 -0.016 0.000 0.951 174 K CA -0.722 55.553 56.287 -0.021 0.000 0.844 174 K CB 2.046 34.534 32.500 -0.020 0.000 1.099 174 K HN 0.577 nan 8.250 nan 0.000 0.435 175 N N 2.763 121.455 118.700 -0.013 0.000 2.664 175 N HA 0.145 4.886 4.740 0.002 0.000 0.257 175 N C -1.098 174.408 175.510 -0.007 0.000 1.108 175 N CA -0.255 52.790 53.050 -0.010 0.000 0.822 175 N CB 0.605 39.087 38.487 -0.007 0.000 1.199 175 N HN 0.356 nan 8.380 nan 0.000 0.529 176 K N 0.810 121.206 120.400 -0.007 0.000 2.117 176 K HA 0.283 4.604 4.320 0.002 0.000 0.240 176 K C 0.073 176.671 176.600 -0.003 0.000 1.031 176 K CA -0.570 55.714 56.287 -0.005 0.000 0.909 176 K CB 0.887 33.384 32.500 -0.005 0.000 1.097 176 K HN 0.451 nan 8.250 nan 0.000 0.492 177 N N 0.093 118.792 118.700 -0.002 0.000 2.492 177 N HA -0.001 4.740 4.740 0.002 0.000 0.262 177 N C 0.750 176.259 175.510 -0.001 0.000 1.202 177 N CA 0.564 53.613 53.050 -0.001 0.000 0.926 177 N CB 0.522 39.009 38.487 -0.000 0.000 1.078 177 N HN 0.799 nan 8.380 nan 0.000 0.454 178 G N 1.815 110.615 108.800 -0.001 0.000 2.205 178 G HA2 -0.296 3.665 3.960 0.002 0.000 0.269 178 G HA3 -0.296 3.665 3.960 0.002 0.000 0.269 178 G C 0.340 175.238 174.900 -0.003 0.000 0.977 178 G CA 0.389 45.489 45.100 -0.001 0.000 0.652 178 G HN 0.533 nan 8.290 nan 0.000 0.539 179 L N 1.159 122.380 121.223 -0.003 0.000 3.096 179 L HA 0.333 4.674 4.340 0.002 0.000 0.247 179 L C 1.931 178.798 176.870 -0.006 0.000 1.321 179 L CA -0.605 54.232 54.840 -0.005 0.000 1.044 179 L CB 0.819 42.874 42.059 -0.006 0.000 1.434 179 L HN 0.025 nan 8.230 nan 0.000 0.533 180 V N -1.715 118.196 119.914 -0.005 0.000 2.490 180 V HA -0.208 3.913 4.120 0.002 0.000 0.250 180 V C 1.664 177.753 176.094 -0.008 0.000 1.061 180 V CA 1.565 63.862 62.300 -0.006 0.000 1.064 180 V CB -0.314 31.507 31.823 -0.004 0.000 0.670 180 V HN 0.574 nan 8.190 nan 0.000 0.461 181 D N 0.148 120.544 120.400 -0.008 0.000 2.355 181 D HA -0.037 4.604 4.640 0.002 0.000 0.218 181 D C 1.689 177.982 176.300 -0.011 0.000 1.004 181 D CA 0.424 54.418 54.000 -0.009 0.000 0.880 181 D CB -0.013 40.783 40.800 -0.007 0.000 0.911 181 D HN 0.449 nan 8.370 nan 0.000 0.528 182 N N 1.106 119.800 118.700 -0.011 0.000 2.216 182 N HA -0.067 4.675 4.740 0.002 0.000 0.183 182 N C 1.784 177.285 175.510 -0.016 0.000 1.017 182 N CA 1.011 54.053 53.050 -0.012 0.000 0.861 182 N CB -0.197 38.283 38.487 -0.012 0.000 0.986 182 N HN 0.075 nan 8.380 nan 0.000 0.428 183 A N 0.500 123.310 122.820 -0.016 0.000 1.855 183 A HA -0.061 4.260 4.320 0.002 0.000 0.215 183 A C 2.355 179.924 177.584 -0.024 0.000 1.191 183 A CA 1.230 53.256 52.037 -0.020 0.000 0.613 183 A CB -0.950 18.040 19.000 -0.017 0.000 0.829 183 A HN 0.067 nan 8.150 nan 0.000 0.442 184 V N 0.166 120.066 119.914 -0.022 0.000 2.250 184 V HA -0.297 3.824 4.120 0.002 0.000 0.250 184 V C 2.683 178.758 176.094 -0.031 0.000 1.060 184 V CA 2.659 64.943 62.300 -0.027 0.000 1.030 184 V CB -0.718 31.093 31.823 -0.020 0.000 0.643 184 V HN 0.696 nan 8.190 nan 0.000 0.445 185 E N -0.123 120.063 120.200 -0.024 0.000 2.076 185 E HA -0.165 4.186 4.350 0.002 0.000 0.190 185 E C 2.256 178.842 176.600 -0.025 0.000 0.979 185 E CA 1.247 57.634 56.400 -0.022 0.000 0.807 185 E CB -0.267 29.424 29.700 -0.015 0.000 0.761 185 E HN 0.608 nan 8.360 nan 0.000 0.454 186 E N -0.032 120.154 120.200 -0.024 0.000 2.150 186 E HA -0.142 4.209 4.350 0.002 0.000 0.193 186 E C 2.058 178.638 176.600 -0.033 0.000 0.985 186 E CA 0.550 56.935 56.400 -0.025 0.000 0.814 186 E CB -0.072 29.614 29.700 -0.023 0.000 0.752 186 E HN 0.309 nan 8.360 nan 0.000 0.466 187 L N 0.278 121.476 121.223 -0.042 0.000 2.056 187 L HA -0.177 4.164 4.340 0.002 0.000 0.207 187 L C 2.413 179.237 176.870 -0.078 0.000 1.078 187 L CA 1.038 55.842 54.840 -0.060 0.000 0.749 187 L CB -0.138 41.880 42.059 -0.068 0.000 0.901 187 L HN 0.296 nan 8.230 nan 0.000 0.433 188 M N -1.205 118.355 119.600 -0.067 0.000 2.099 188 M HA -0.179 4.302 4.480 0.002 0.000 0.262 188 M C 2.275 178.547 176.300 -0.046 0.000 1.067 188 M CA 1.506 56.765 55.300 -0.069 0.000 1.124 188 M CB -0.335 32.238 32.600 -0.045 0.000 1.353 188 M HN 0.161 nan 8.290 nan 0.000 0.410 189 S N -0.027 115.654 115.700 -0.032 0.000 2.440 189 S HA -0.123 4.348 4.470 0.002 0.000 0.240 189 S C 1.738 176.328 174.600 -0.017 0.000 1.014 189 S CA 1.383 59.572 58.200 -0.019 0.000 0.980 189 S CB -0.256 62.934 63.200 -0.017 0.000 0.775 189 S HN 0.439 nan 8.310 nan 0.000 0.499 190 V N -0.026 119.871 119.914 -0.029 0.000 3.570 190 V HA 0.320 4.441 4.120 0.002 0.000 0.257 190 V C 1.436 177.511 176.094 -0.032 0.000 1.272 190 V CA 0.172 62.458 62.300 -0.023 0.000 1.079 190 V CB 0.031 31.839 31.823 -0.025 0.000 0.829 190 V HN 0.416 nan 8.190 nan 0.000 0.454 191 L N 0.221 121.397 121.223 -0.077 0.000 2.056 191 L HA 0.026 4.367 4.340 0.002 0.000 0.207 191 L C 1.965 178.814 176.870 -0.034 0.000 1.078 191 L CA 1.170 55.911 54.840 -0.165 0.000 0.749 191 L CB -0.065 41.809 42.059 -0.308 0.000 0.901 191 L HN 0.274 nan 8.230 nan 0.000 0.433 192 R N 0.000 120.511 120.500 0.018 0.000 2.786 192 R HA 0.000 4.341 4.340 0.002 0.000 0.208 192 R CA 0.000 56.160 56.100 0.099 0.000 0.921 192 R CB 0.000 30.334 30.300 0.057 0.000 0.687 192 R HN 0.000 nan 8.270 nan 0.000 0.535