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 2a33_1_B DATA FIRST_RESID 10 DATA SEQUENCE KSKFRRICVF CGSSQGKKSS YQDAAVDLGN ELVSRNIDLV YGGGSIGLXG DATA SEQUENCE LVSQAVHDGG RHVIGIIPKX XXXXXXXGET VGEVRAVADX HQRKAEXAKH DATA SEQUENCE SDAFIALPGG YGTLEELLEV ITWAQLGIHD KPVGLLNVDG YYNSLLSFID DATA SEQUENCE KAVEEGFISP TAREIIVSAP TAKELVKKLE E 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 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.569 176.600 -0.052 0.000 0.988 10 K CA 0.000 56.269 56.287 -0.031 0.000 0.838 10 K CB 0.000 32.479 32.500 -0.034 0.000 1.064 11 S N 1.307 116.977 115.700 -0.050 0.000 2.584 11 S HA 0.198 4.667 4.470 -0.003 0.000 0.273 11 S C 0.674 175.161 174.600 -0.188 0.000 1.311 11 S CA -0.250 57.890 58.200 -0.100 0.000 1.034 11 S CB 0.577 63.778 63.200 0.001 0.000 0.939 11 S HN 0.584 nan 8.310 nan 0.000 0.513 12 K N 2.252 122.408 120.400 -0.406 0.000 2.486 12 K HA 0.063 4.381 4.320 -0.003 0.000 0.194 12 K C -0.717 175.645 176.600 -0.397 0.000 1.033 12 K CA 0.509 56.534 56.287 -0.436 0.000 1.004 12 K CB -0.236 31.955 32.500 -0.516 0.000 0.798 12 K HN 0.422 nan 8.250 nan 0.000 0.495 13 F N 1.657 121.596 119.950 -0.018 0.000 2.415 13 F HA 0.423 4.948 4.527 -0.003 0.000 0.348 13 F C 1.238 177.021 175.800 -0.028 0.000 1.119 13 F CA -1.359 56.621 58.000 -0.032 0.000 1.069 13 F CB 1.528 40.499 39.000 -0.049 0.000 1.124 13 F HN -0.220 nan 8.300 nan 0.000 0.472 14 R N 1.327 121.918 120.500 0.151 0.000 2.093 14 R HA 0.175 4.514 4.340 -0.003 0.000 0.224 14 R C 0.073 176.415 176.300 0.070 0.000 1.101 14 R CA 0.731 56.882 56.100 0.085 0.000 0.979 14 R CB 0.192 30.528 30.300 0.061 0.000 0.877 14 R HN 0.531 nan 8.270 nan 0.000 0.441 15 R N 0.196 120.726 120.500 0.049 0.000 2.604 15 R HA 0.444 4.782 4.340 -0.003 0.000 0.281 15 R C -1.208 175.010 176.300 -0.138 0.000 1.020 15 R CA -0.491 55.597 56.100 -0.020 0.000 0.899 15 R CB 2.338 32.632 30.300 -0.011 0.000 1.205 15 R HN -0.056 nan 8.270 nan 0.000 0.450 16 I N 1.597 122.055 120.570 -0.187 0.000 2.441 16 I HA 0.293 4.461 4.170 -0.003 0.000 0.295 16 I C -0.118 175.808 176.117 -0.318 0.000 0.994 16 I CA -0.921 60.171 61.300 -0.347 0.000 1.144 16 I CB 1.956 39.759 38.000 -0.329 0.000 1.314 16 I HN 0.580 nan 8.210 nan 0.000 0.445 17 C N 7.583 126.594 119.300 -0.482 0.000 2.347 17 C HA 0.585 5.043 4.460 -0.003 0.000 0.353 17 C C 0.057 174.772 174.990 -0.457 0.000 1.273 17 C CA -0.225 58.551 59.018 -0.403 0.000 1.861 17 C CB -0.147 27.336 27.740 -0.428 0.000 2.420 17 C HN 0.533 nan 8.230 nan 0.000 0.542 18 V N 7.621 127.359 119.914 -0.293 0.000 2.384 18 V HA 0.467 4.585 4.120 -0.003 0.000 0.287 18 V C -0.453 175.567 176.094 -0.124 0.000 1.020 18 V CA -0.260 61.907 62.300 -0.222 0.000 0.850 18 V CB 0.883 32.658 31.823 -0.079 0.000 0.987 18 V HN 0.716 nan 8.190 nan 0.000 0.436 19 F N 4.268 124.288 119.950 0.117 0.000 2.404 19 F HA 0.776 5.302 4.527 -0.002 0.000 0.339 19 F C 0.511 176.364 175.800 0.088 0.000 1.105 19 F CA -0.917 57.144 58.000 0.102 0.000 1.087 19 F CB 1.320 40.368 39.000 0.080 0.000 1.143 19 F HN 0.742 nan 8.300 nan 0.000 0.491 20 C N -0.122 119.341 119.300 0.271 0.000 3.253 20 C HA 0.753 5.211 4.460 -0.003 0.000 0.342 20 C C 0.120 175.174 174.990 0.106 0.000 1.306 20 C CA -1.412 57.698 59.018 0.154 0.000 1.207 20 C CB 0.904 28.707 27.740 0.105 0.000 1.479 20 C HN 1.215 nan 8.230 nan 0.000 0.469 21 G N 1.208 110.029 108.800 0.035 0.000 2.353 21 G HA2 0.405 4.363 3.960 -0.003 0.000 0.239 21 G HA3 0.405 4.363 3.960 -0.003 0.000 0.239 21 G C 0.925 175.844 174.900 0.032 0.000 1.295 21 G CA 0.477 45.581 45.100 0.008 0.000 0.884 21 G HN 1.986 nan 8.290 nan 0.000 0.537 22 S N 0.555 116.276 115.700 0.034 0.000 2.522 22 S HA 0.088 4.556 4.470 -0.003 0.000 0.227 22 S C 1.297 175.909 174.600 0.021 0.000 0.986 22 S CA 0.564 58.787 58.200 0.038 0.000 0.929 22 S CB 0.047 63.267 63.200 0.034 0.000 0.769 22 S HN 0.608 nan 8.310 nan 0.000 0.529 23 S N 0.045 115.748 115.700 0.005 0.000 2.617 23 S HA 0.342 4.810 4.470 -0.003 0.000 0.283 23 S C 0.775 175.373 174.600 -0.004 0.000 1.189 23 S CA -0.672 57.526 58.200 -0.002 0.000 1.036 23 S CB 1.287 64.479 63.200 -0.013 0.000 1.014 23 S HN 0.448 nan 8.310 nan 0.000 0.522 24 Q N 1.549 121.352 119.800 0.005 0.000 2.331 24 Q HA 0.216 4.554 4.340 -0.003 0.000 0.203 24 Q C 1.054 177.071 176.000 0.027 0.000 0.944 24 Q CA 0.528 56.339 55.803 0.013 0.000 0.892 24 Q CB 0.013 28.759 28.738 0.015 0.000 0.983 24 Q HN 1.036 nan 8.270 nan 0.000 0.482 25 G N 1.029 109.843 108.800 0.023 0.000 2.756 25 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.678 25 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.678 25 G C -0.217 174.724 174.900 0.068 0.000 1.349 25 G CA -0.213 44.925 45.100 0.062 0.000 0.847 25 G HN 0.180 nan 8.290 nan 0.000 0.548 26 K N -0.202 120.249 120.400 0.086 0.000 2.352 26 K HA 0.104 4.422 4.320 -0.003 0.000 0.194 26 K C 0.890 177.478 176.600 -0.020 0.000 1.038 26 K CA 0.546 56.851 56.287 0.030 0.000 1.023 26 K CB 0.307 32.826 32.500 0.031 0.000 0.840 26 K HN 0.382 nan 8.250 nan 0.000 0.519 27 K N 0.517 120.876 120.400 -0.068 0.000 2.182 27 K HA 0.187 4.505 4.320 -0.003 0.000 0.262 27 K C 0.498 176.967 176.600 -0.218 0.000 0.957 27 K CA -0.220 55.922 56.287 -0.242 0.000 0.842 27 K CB 1.902 34.066 32.500 -0.560 0.000 1.099 27 K HN -0.215 nan 8.250 nan 0.000 0.438 28 S N 1.024 116.627 115.700 -0.163 0.000 2.399 28 S HA -0.142 4.326 4.470 -0.003 0.000 0.231 28 S C 1.869 176.394 174.600 -0.126 0.000 1.022 28 S CA 1.908 60.043 58.200 -0.108 0.000 0.983 28 S CB -0.068 63.086 63.200 -0.078 0.000 0.803 28 S HN 0.771 nan 8.310 nan 0.000 0.480 29 S N 0.211 115.777 115.700 -0.222 0.000 2.382 29 S HA -0.134 4.334 4.470 -0.003 0.000 0.228 29 S C 1.602 176.146 174.600 -0.094 0.000 1.027 29 S CA 1.110 59.198 58.200 -0.186 0.000 0.991 29 S CB -0.773 62.273 63.200 -0.257 0.000 0.823 29 S HN 0.595 nan 8.310 nan 0.000 0.469 30 Y N 2.170 122.438 120.300 -0.054 0.000 2.263 30 Y HA 0.102 4.651 4.550 -0.002 0.000 0.292 30 Y C 2.820 178.684 175.900 -0.061 0.000 1.130 30 Y CA 0.561 58.611 58.100 -0.083 0.000 1.179 30 Y CB -1.125 37.245 38.460 -0.150 0.000 0.998 30 Y HN 0.367 nan 8.280 nan 0.000 0.532 31 Q N -0.055 119.794 119.800 0.082 0.000 2.123 31 Q HA -0.139 4.199 4.340 -0.003 0.000 0.199 31 Q C 1.557 177.570 176.000 0.021 0.000 0.966 31 Q CA 1.486 57.312 55.803 0.038 0.000 0.845 31 Q CB -0.090 28.657 28.738 0.015 0.000 0.907 31 Q HN 0.380 nan 8.270 nan 0.000 0.439 32 D N 0.576 120.981 120.400 0.009 0.000 2.144 32 D HA -0.109 4.529 4.640 -0.003 0.000 0.200 32 D C 1.745 178.056 176.300 0.019 0.000 0.978 32 D CA 1.241 55.244 54.000 0.005 0.000 0.833 32 D CB -0.236 40.560 40.800 -0.007 0.000 0.961 32 D HN 0.271 nan 8.370 nan 0.000 0.470 33 A N 1.141 123.985 122.820 0.040 0.000 1.933 33 A HA -0.057 4.261 4.320 -0.003 0.000 0.218 33 A C 2.324 179.929 177.584 0.035 0.000 1.175 33 A CA 2.134 54.202 52.037 0.051 0.000 0.628 33 A CB -0.683 18.372 19.000 0.092 0.000 0.814 33 A HN 0.238 nan 8.150 nan 0.000 0.444 34 A N -0.500 122.339 122.820 0.031 0.000 1.877 34 A HA -0.006 4.312 4.320 -0.003 0.000 0.216 34 A C 2.238 179.819 177.584 -0.004 0.000 1.186 34 A CA 1.839 53.883 52.037 0.012 0.000 0.620 34 A CB -0.975 18.031 19.000 0.010 0.000 0.822 34 A HN 0.407 nan 8.150 nan 0.000 0.443 35 V N 0.755 120.668 119.914 -0.002 0.000 2.295 35 V HA -0.255 3.863 4.120 -0.003 0.000 0.246 35 V C 2.183 178.273 176.094 -0.006 0.000 1.049 35 V CA 2.324 64.619 62.300 -0.008 0.000 1.024 35 V CB -0.937 30.882 31.823 -0.006 0.000 0.648 35 V HN 0.489 nan 8.190 nan 0.000 0.447 36 D N -0.067 120.335 120.400 0.003 0.000 2.149 36 D HA -0.156 4.483 4.640 -0.003 0.000 0.198 36 D C 1.932 178.234 176.300 0.004 0.000 0.990 36 D CA 1.113 55.116 54.000 0.006 0.000 0.839 36 D CB -0.355 40.453 40.800 0.014 0.000 0.948 36 D HN 0.339 nan 8.370 nan 0.000 0.460 37 L N 0.909 122.133 121.223 0.003 0.000 2.017 37 L HA 0.016 4.355 4.340 -0.003 0.000 0.208 37 L C 2.213 179.072 176.870 -0.018 0.000 1.073 37 L CA 2.075 56.913 54.840 -0.004 0.000 0.745 37 L CB -1.068 40.988 42.059 -0.005 0.000 0.894 37 L HN 0.071 nan 8.230 nan 0.000 0.432 38 G N -0.596 108.188 108.800 -0.027 0.000 2.491 38 G HA2 -0.380 3.579 3.960 -0.003 0.000 0.218 38 G HA3 -0.380 3.579 3.960 -0.003 0.000 0.218 38 G C 1.417 176.301 174.900 -0.027 0.000 1.180 38 G CA 1.246 46.322 45.100 -0.039 0.000 0.774 38 G HN 0.613 nan 8.290 nan 0.000 0.562 39 N N 0.109 118.799 118.700 -0.017 0.000 2.223 39 N HA -0.065 4.673 4.740 -0.003 0.000 0.185 39 N C 2.075 177.582 175.510 -0.005 0.000 1.016 39 N CA 0.923 53.967 53.050 -0.010 0.000 0.863 39 N CB -0.089 38.394 38.487 -0.007 0.000 0.983 39 N HN 0.264 nan 8.380 nan 0.000 0.429 40 E N 1.487 121.686 120.200 -0.001 0.000 2.051 40 E HA -0.085 4.263 4.350 -0.003 0.000 0.192 40 E C 1.835 178.440 176.600 0.008 0.000 0.991 40 E CA 0.968 57.373 56.400 0.007 0.000 0.799 40 E CB -0.213 29.494 29.700 0.011 0.000 0.748 40 E HN 0.287 nan 8.360 nan 0.000 0.449 41 L N -0.522 120.699 121.223 -0.002 0.000 2.012 41 L HA -0.190 4.148 4.340 -0.003 0.000 0.210 41 L C 2.463 179.334 176.870 0.003 0.000 1.073 41 L CA 1.103 55.942 54.840 -0.001 0.000 0.748 41 L CB -0.748 41.297 42.059 -0.023 0.000 0.891 41 L HN 0.086 nan 8.230 nan 0.000 0.431 42 V N 0.262 120.172 119.914 -0.006 0.000 2.287 42 V HA -0.304 3.814 4.120 -0.003 0.000 0.248 42 V C 2.811 178.904 176.094 -0.001 0.000 1.053 42 V CA 2.170 64.465 62.300 -0.007 0.000 1.027 42 V CB -0.583 31.230 31.823 -0.016 0.000 0.646 42 V HN 0.668 nan 8.190 nan 0.000 0.447 43 S N 0.676 116.377 115.700 0.001 0.000 2.399 43 S HA -0.215 4.254 4.470 -0.003 0.000 0.231 43 S C 1.834 176.440 174.600 0.009 0.000 1.022 43 S CA 1.396 59.599 58.200 0.004 0.000 0.983 43 S CB -0.439 62.764 63.200 0.005 0.000 0.803 43 S HN 0.664 nan 8.310 nan 0.000 0.480 44 R N 1.245 121.755 120.500 0.017 0.000 2.359 44 R HA 0.322 4.661 4.340 -0.003 0.000 0.231 44 R C -0.248 176.067 176.300 0.025 0.000 0.913 44 R CA 0.316 56.430 56.100 0.024 0.000 1.075 44 R CB -0.456 29.869 30.300 0.043 0.000 1.087 44 R HN 0.596 nan 8.270 nan 0.000 0.515 45 N N 0.678 119.389 118.700 0.017 0.000 2.754 45 N HA -0.181 4.557 4.740 -0.003 0.000 0.248 45 N C -0.973 174.555 175.510 0.030 0.000 1.093 45 N CA 0.164 53.225 53.050 0.017 0.000 0.699 45 N CB -1.069 37.425 38.487 0.011 0.000 1.016 45 N HN 0.232 nan 8.380 nan 0.000 0.552 46 I N 0.226 120.817 120.570 0.035 0.000 2.392 46 I HA 0.274 4.443 4.170 -0.003 0.000 0.295 46 I C 0.330 176.462 176.117 0.025 0.000 0.985 46 I CA -0.668 60.658 61.300 0.045 0.000 1.221 46 I CB 1.073 39.109 38.000 0.059 0.000 1.366 46 I HN -0.016 nan 8.210 nan 0.000 0.467 47 D N 4.490 124.910 120.400 0.033 0.000 2.348 47 D HA 0.429 5.067 4.640 -0.003 0.000 0.249 47 D C -0.680 175.619 176.300 -0.002 0.000 1.110 47 D CA -0.278 53.745 54.000 0.038 0.000 0.967 47 D CB 1.802 42.656 40.800 0.090 0.000 1.139 47 D HN 0.134 nan 8.370 nan 0.000 0.466 48 L N 1.046 122.259 121.223 -0.016 0.000 2.307 48 L HA 0.415 4.754 4.340 -0.003 0.000 0.284 48 L C -1.187 175.683 176.870 -0.000 0.000 1.023 48 L CA -0.548 54.266 54.840 -0.043 0.000 0.810 48 L CB 1.694 43.699 42.059 -0.090 0.000 1.231 48 L HN 0.067 nan 8.230 nan 0.000 0.423 49 V N 6.429 126.343 119.914 -0.000 0.000 2.435 49 V HA 0.561 4.679 4.120 -0.003 0.000 0.290 49 V C -0.550 175.641 176.094 0.162 0.000 1.030 49 V CA -0.345 61.998 62.300 0.072 0.000 0.881 49 V CB 1.095 32.936 31.823 0.029 0.000 0.983 49 V HN 0.858 nan 8.190 nan 0.000 0.445 50 Y N 1.242 121.532 120.300 -0.017 0.000 2.728 50 Y HA 0.734 5.282 4.550 -0.003 0.000 0.330 50 Y C 1.004 176.943 175.900 0.064 0.000 1.234 50 Y CA -0.605 57.504 58.100 0.015 0.000 1.070 50 Y CB 1.616 40.073 38.460 -0.005 0.000 1.300 50 Y HN 0.514 nan 8.280 nan 0.000 0.467 51 G N 0.071 108.727 108.800 -0.241 0.000 2.920 51 G HA2 0.419 4.377 3.960 -0.003 0.000 0.208 51 G HA3 0.419 4.377 3.960 -0.003 0.000 0.208 51 G C 0.542 175.127 174.900 -0.526 0.000 1.159 51 G CA 0.250 45.201 45.100 -0.249 0.000 0.784 51 G HN 1.662 nan 8.290 nan 0.000 0.535 52 G N -1.601 106.386 108.800 -1.355 0.000 2.756 52 G HA2 0.463 4.422 3.960 -0.003 0.000 0.678 52 G HA3 0.463 4.422 3.960 -0.003 0.000 0.678 52 G C 0.507 175.200 174.900 -0.346 0.000 1.349 52 G CA 0.042 44.577 45.100 -0.942 0.000 0.847 52 G HN 2.196 nan 8.290 nan 0.000 0.548 53 G N -1.839 106.921 108.800 -0.066 0.000 2.796 53 G HA2 0.380 4.338 3.960 -0.003 0.000 0.571 53 G HA3 0.380 4.338 3.960 -0.003 0.000 0.571 53 G C 0.893 175.888 174.900 0.159 0.000 1.370 53 G CA 1.009 46.138 45.100 0.048 0.000 0.856 53 G HN 2.566 nan 8.290 nan 0.000 0.538 54 S N -1.362 114.395 115.700 0.094 0.000 2.666 54 S HA 0.488 4.957 4.470 -0.003 0.000 0.239 54 S C 0.944 175.579 174.600 0.058 0.000 1.031 54 S CA 0.654 58.900 58.200 0.077 0.000 1.015 54 S CB -0.263 62.959 63.200 0.036 0.000 0.981 54 S HN 1.692 nan 8.310 nan 0.000 0.547 55 I N -0.511 120.096 120.570 0.061 0.000 2.577 55 I HA 0.824 4.993 4.170 -0.003 0.000 0.300 55 I C 1.005 177.152 176.117 0.051 0.000 0.990 55 I CA -0.100 61.225 61.300 0.043 0.000 1.283 55 I CB 0.577 38.595 38.000 0.031 0.000 1.411 55 I HN 0.335 nan 8.210 nan 0.000 0.515 56 G N 4.058 112.878 108.800 0.033 0.000 2.569 56 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.259 56 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.259 56 G C -0.137 174.781 174.900 0.029 0.000 1.263 56 G CA 0.006 45.123 45.100 0.028 0.000 0.928 56 G HN 0.836 nan 8.290 nan 0.000 0.572 60 L N 0.888 122.099 121.223 -0.020 0.000 2.017 60 L HA 0.000 4.339 4.340 -0.003 0.000 0.208 60 L C 2.791 179.624 176.870 -0.061 0.000 1.073 60 L CA 1.626 56.448 54.840 -0.030 0.000 0.745 60 L CB -0.475 41.577 42.059 -0.011 0.000 0.894 60 L HN 0.210 nan 8.230 nan 0.000 0.432 61 V N -0.319 119.546 119.914 -0.080 0.000 2.343 61 V HA -0.266 3.852 4.120 -0.003 0.000 0.247 61 V C 2.683 178.658 176.094 -0.198 0.000 1.051 61 V CA 2.322 64.554 62.300 -0.114 0.000 1.036 61 V CB -0.067 31.699 31.823 -0.095 0.000 0.654 61 V HN 0.690 nan 8.190 nan 0.000 0.451 62 S N -0.937 114.556 115.700 -0.345 0.000 2.387 62 S HA -0.249 4.220 4.470 -0.003 0.000 0.226 62 S C 1.943 176.412 174.600 -0.219 0.000 1.026 62 S CA 1.410 59.313 58.200 -0.496 0.000 0.972 62 S CB -0.569 61.980 63.200 -1.085 0.000 0.814 62 S HN 0.597 nan 8.310 nan 0.000 0.477 63 Q N 2.168 121.884 119.800 -0.141 0.000 2.061 63 Q HA 0.068 4.407 4.340 -0.003 0.000 0.204 63 Q C 2.299 178.295 176.000 -0.008 0.000 0.984 63 Q CA 2.038 57.814 55.803 -0.044 0.000 0.846 63 Q CB -1.101 27.619 28.738 -0.031 0.000 0.902 63 Q HN 0.668 nan 8.270 nan 0.000 0.421 64 A N -0.749 122.050 122.820 -0.036 0.000 1.883 64 A HA -0.174 4.145 4.320 -0.003 0.000 0.217 64 A C 2.283 179.851 177.584 -0.027 0.000 1.186 64 A CA 1.851 53.872 52.037 -0.027 0.000 0.624 64 A CB -0.953 18.028 19.000 -0.033 0.000 0.822 64 A HN 0.275 nan 8.150 nan 0.000 0.444 65 V N -0.250 119.635 119.914 -0.048 0.000 2.295 65 V HA -0.275 3.843 4.120 -0.003 0.000 0.246 65 V C 2.526 178.610 176.094 -0.017 0.000 1.049 65 V CA 2.157 64.430 62.300 -0.043 0.000 1.024 65 V CB -1.038 30.741 31.823 -0.073 0.000 0.648 65 V HN 0.795 nan 8.190 nan 0.000 0.447 66 H N 0.335 119.354 119.070 -0.086 0.000 2.321 66 H HA -0.191 4.363 4.556 -0.003 0.000 0.300 66 H C 2.096 177.405 175.328 -0.033 0.000 1.087 66 H CA 2.139 58.152 56.048 -0.059 0.000 1.319 66 H CB -0.040 29.682 29.762 -0.066 0.000 1.379 66 H HN 0.385 nan 8.280 nan 0.000 0.501 67 D N -0.326 120.075 120.400 0.002 0.000 2.178 67 D HA -0.081 4.557 4.640 -0.003 0.000 0.201 67 D C 2.121 178.377 176.300 -0.073 0.000 0.980 67 D CA 1.143 55.126 54.000 -0.028 0.000 0.842 67 D CB -0.676 40.138 40.800 0.022 0.000 0.948 67 D HN 0.552 nan 8.370 nan 0.000 0.472 68 G N -1.012 107.749 108.800 -0.064 0.000 2.920 68 G HA2 0.243 4.201 3.960 -0.003 0.000 0.208 68 G HA3 0.243 4.201 3.960 -0.003 0.000 0.208 68 G C 1.196 176.053 174.900 -0.071 0.000 1.159 68 G CA 0.525 45.592 45.100 -0.055 0.000 0.784 68 G HN 0.448 nan 8.290 nan 0.000 0.535 69 G N -0.716 108.012 108.800 -0.121 0.000 2.159 69 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.227 69 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.227 69 G C 0.552 175.410 174.900 -0.070 0.000 0.986 69 G CA -0.202 44.828 45.100 -0.118 0.000 0.651 69 G HN 0.438 nan 8.290 nan 0.000 0.523 70 R N -0.115 120.355 120.500 -0.050 0.000 2.543 70 R HA 0.542 4.880 4.340 -0.003 0.000 0.268 70 R C 0.158 176.489 176.300 0.051 0.000 1.067 70 R CA -0.899 55.204 56.100 0.006 0.000 1.142 70 R CB 0.214 30.518 30.300 0.008 0.000 1.110 70 R HN 0.413 nan 8.270 nan 0.000 0.549 71 H N -0.412 118.655 119.070 -0.006 0.000 2.582 71 H HA 0.332 4.886 4.556 -0.003 0.000 0.345 71 H C -0.828 174.523 175.328 0.038 0.000 1.104 71 H CA -0.027 56.036 56.048 0.025 0.000 1.390 71 H CB 0.718 30.492 29.762 0.020 0.000 1.461 71 H HN 0.080 nan 8.280 nan 0.000 0.551 72 V N 7.087 126.751 119.914 -0.416 0.000 2.487 72 V HA 0.294 4.413 4.120 -0.003 0.000 0.298 72 V C -0.196 175.679 176.094 -0.365 0.000 1.028 72 V CA -0.680 61.463 62.300 -0.261 0.000 0.860 72 V CB 1.506 33.258 31.823 -0.117 0.000 0.991 72 V HN 0.654 nan 8.190 nan 0.000 0.427 73 I N 3.735 124.239 120.570 -0.110 0.000 2.389 73 I HA 0.626 4.795 4.170 -0.003 0.000 0.288 73 I C 0.669 176.854 176.117 0.114 0.000 0.999 73 I CA -0.264 61.023 61.300 -0.023 0.000 1.129 73 I CB 1.885 39.892 38.000 0.012 0.000 1.288 73 I HN 0.715 nan 8.210 nan 0.000 0.444 74 G N 7.374 116.209 108.800 0.058 0.000 2.368 74 G HA2 0.706 4.665 3.960 -0.003 0.000 0.320 74 G HA3 0.706 4.665 3.960 -0.003 0.000 0.320 74 G C -0.605 174.214 174.900 -0.135 0.000 1.158 74 G CA -0.408 44.597 45.100 -0.158 0.000 0.912 74 G HN 0.495 nan 8.290 nan 0.000 0.456 75 I N 3.646 124.130 120.570 -0.143 0.000 2.355 75 I HA 0.411 4.579 4.170 -0.003 0.000 0.288 75 I C 0.003 176.078 176.117 -0.070 0.000 0.999 75 I CA -0.690 60.578 61.300 -0.054 0.000 1.163 75 I CB 1.491 39.507 38.000 0.027 0.000 1.316 75 I HN 0.458 nan 8.210 nan 0.000 0.454 76 I N 5.216 125.756 120.570 -0.051 0.000 2.689 76 I HA 0.718 4.887 4.170 -0.003 0.000 0.299 76 I C -2.821 173.285 176.117 -0.018 0.000 1.059 76 I CA -2.537 58.732 61.300 -0.050 0.000 1.055 76 I CB 2.434 40.394 38.000 -0.067 0.000 1.243 76 I HN 0.172 nan 8.210 nan 0.000 0.425 77 P HA 0.461 nan 4.420 nan 0.000 0.282 77 P C -1.155 176.139 177.300 -0.010 0.000 1.249 77 P CA -0.155 62.941 63.100 -0.007 0.000 0.806 77 P CB 1.202 32.895 31.700 -0.012 0.000 0.984 88 E N -0.224 119.981 120.200 0.009 0.000 2.277 88 E HA 0.534 4.882 4.350 -0.003 0.000 0.274 88 E C -0.354 176.259 176.600 0.022 0.000 1.022 88 E CA -0.273 56.130 56.400 0.005 0.000 0.853 88 E CB 1.362 31.058 29.700 -0.006 0.000 1.086 88 E HN 0.305 nan 8.360 nan 0.000 0.397 89 T N 1.831 116.396 114.554 0.019 0.000 2.817 89 T HA 0.257 4.605 4.350 -0.003 0.000 0.293 89 T C 0.076 174.794 174.700 0.031 0.000 0.964 89 T CA -0.781 61.356 62.100 0.062 0.000 1.085 89 T CB 0.530 69.404 68.868 0.011 0.000 0.921 89 T HN 0.310 nan 8.240 nan 0.000 0.502 90 V N 1.542 121.478 119.914 0.037 0.000 3.083 90 V HA 0.870 4.989 4.120 -0.003 0.000 0.306 90 V C 1.099 177.145 176.094 -0.080 0.000 1.077 90 V CA 0.071 62.293 62.300 -0.129 0.000 1.073 90 V CB -0.072 31.573 31.823 -0.297 0.000 1.081 90 V HN 1.215 nan 8.190 nan 0.000 0.474 91 G N 1.452 110.164 108.800 -0.147 0.000 2.552 91 G HA2 -0.294 3.665 3.960 -0.003 0.000 0.265 91 G HA3 -0.294 3.665 3.960 -0.003 0.000 0.265 91 G C -0.047 174.836 174.900 -0.030 0.000 1.234 91 G CA 0.589 45.656 45.100 -0.056 0.000 0.944 91 G HN 1.461 nan 8.290 nan 0.000 0.568 92 E N -0.405 119.752 120.200 -0.073 0.000 2.316 92 E HA 0.443 4.791 4.350 -0.003 0.000 0.275 92 E C -0.031 176.569 176.600 0.000 0.000 1.029 92 E CA -0.542 55.868 56.400 0.016 0.000 0.871 92 E CB 0.709 30.468 29.700 0.098 0.000 1.022 92 E HN 0.519 nan 8.360 nan 0.000 0.418 93 V N 6.043 125.962 119.914 0.007 0.000 2.398 93 V HA 0.378 4.497 4.120 -0.003 0.000 0.286 93 V C -0.026 176.064 176.094 -0.008 0.000 1.026 93 V CA -0.643 61.652 62.300 -0.008 0.000 0.868 93 V CB 1.276 33.094 31.823 -0.009 0.000 0.982 93 V HN 0.667 nan 8.190 nan 0.000 0.443 94 R N 3.420 123.910 120.500 -0.017 0.000 2.310 94 R HA 0.742 5.081 4.340 -0.003 0.000 0.324 94 R C -0.407 175.888 176.300 -0.009 0.000 0.955 94 R CA -0.405 55.689 56.100 -0.011 0.000 0.830 94 R CB 1.955 32.246 30.300 -0.015 0.000 1.154 94 R HN 0.788 nan 8.270 nan 0.000 0.458 95 A N 3.517 126.336 122.820 -0.003 0.000 2.260 95 A HA 0.570 4.888 4.320 -0.003 0.000 0.314 95 A C 0.213 177.803 177.584 0.010 0.000 1.257 95 A CA -0.613 51.424 52.037 -0.001 0.000 0.871 95 A CB 0.746 19.744 19.000 -0.003 0.000 1.166 95 A HN 0.559 nan 8.150 nan 0.000 0.522 96 V N -0.624 119.299 119.914 0.016 0.000 3.181 96 V HA 0.868 4.986 4.120 -0.003 0.000 0.314 96 V C 1.076 177.184 176.094 0.024 0.000 1.173 96 V CA -0.068 62.249 62.300 0.029 0.000 1.052 96 V CB 1.043 32.896 31.823 0.050 0.000 1.123 96 V HN 1.171 nan 8.190 nan 0.000 0.454 97 A N 0.787 123.625 122.820 0.030 0.000 1.872 97 A HA 0.223 4.541 4.320 -0.003 0.000 0.214 97 A C 0.752 178.344 177.584 0.012 0.000 1.187 97 A CA 1.902 53.952 52.037 0.022 0.000 0.614 97 A CB -0.850 18.166 19.000 0.028 0.000 0.826 97 A HN 1.245 nan 8.150 nan 0.000 0.442 101 Q N 1.798 121.726 119.800 0.213 0.000 2.077 101 Q HA -0.174 4.164 4.340 -0.003 0.000 0.206 101 Q C 2.102 178.194 176.000 0.153 0.000 0.989 101 Q CA 1.676 57.570 55.803 0.151 0.000 0.853 101 Q CB -0.321 28.481 28.738 0.106 0.000 0.907 101 Q HN 0.395 nan 8.270 nan 0.000 0.418 102 R N 1.008 121.587 120.500 0.131 0.000 2.094 102 R HA -0.174 4.165 4.340 -0.003 0.000 0.239 102 R C 2.067 178.473 176.300 0.176 0.000 1.137 102 R CA 1.830 58.005 56.100 0.124 0.000 0.943 102 R CB 0.002 30.349 30.300 0.079 0.000 0.850 102 R HN 0.171 nan 8.270 nan 0.000 0.433 103 K N -0.306 120.211 120.400 0.195 0.000 2.097 103 K HA -0.047 4.271 4.320 -0.003 0.000 0.205 103 K C 2.159 178.984 176.600 0.376 0.000 1.050 103 K CA 1.104 57.534 56.287 0.239 0.000 0.938 103 K CB -0.122 32.466 32.500 0.147 0.000 0.718 103 K HN 0.253 nan 8.250 nan 0.000 0.442 104 A N 1.860 124.898 122.820 0.363 0.000 1.883 104 A HA -0.151 4.167 4.320 -0.003 0.000 0.217 104 A C 1.135 178.836 177.584 0.195 0.000 1.186 104 A CA 1.316 53.509 52.037 0.261 0.000 0.624 104 A CB -0.255 18.823 19.000 0.130 0.000 0.822 104 A HN 0.169 nan 8.150 nan 0.000 0.444 108 K N 0.042 120.474 120.400 0.053 0.000 2.063 108 K HA -0.183 4.136 4.320 -0.003 0.000 0.208 108 K C 1.047 177.490 176.600 -0.261 0.000 1.048 108 K CA 1.794 57.970 56.287 -0.185 0.000 0.928 108 K CB -0.264 32.006 32.500 -0.384 0.000 0.713 108 K HN 0.664 nan 8.250 nan 0.000 0.442 109 H N -0.357 118.751 119.070 0.063 0.000 2.524 109 H HA 0.224 4.779 4.556 -0.002 0.000 0.280 109 H C -0.109 175.207 175.328 -0.020 0.000 1.018 109 H CA 0.056 56.122 56.048 0.030 0.000 1.165 109 H CB 0.512 30.302 29.762 0.046 0.000 1.411 109 H HN 0.014 nan 8.280 nan 0.000 0.569 110 S N -0.055 115.632 115.700 -0.022 0.000 2.600 110 S HA 0.204 4.672 4.470 -0.003 0.000 0.300 110 S C 0.442 174.878 174.600 -0.274 0.000 1.087 110 S CA -0.769 57.305 58.200 -0.210 0.000 0.965 110 S CB 2.422 65.337 63.200 -0.476 0.000 1.089 110 S HN 0.205 nan 8.310 nan 0.000 0.496 111 D N 0.432 120.654 120.400 -0.295 0.000 2.423 111 D HA 0.449 5.087 4.640 -0.003 0.000 0.208 111 D C 0.295 176.410 176.300 -0.308 0.000 1.068 111 D CA 0.446 54.364 54.000 -0.137 0.000 0.860 111 D CB 0.784 41.675 40.800 0.151 0.000 0.992 111 D HN 0.542 nan 8.370 nan 0.000 0.504 112 A N -0.152 122.229 122.820 -0.731 0.000 2.599 112 A HA 0.658 4.976 4.320 -0.003 0.000 0.290 112 A C -1.880 175.122 177.584 -0.971 0.000 1.101 112 A CA -0.667 50.908 52.037 -0.771 0.000 0.674 112 A CB 0.959 19.236 19.000 -1.205 0.000 1.277 112 A HN -0.046 nan 8.150 nan 0.000 0.419 113 F N -0.427 119.357 119.950 -0.277 0.000 2.565 113 F HA 0.743 5.269 4.527 -0.001 0.000 0.313 113 F C -0.256 175.404 175.800 -0.233 0.000 1.091 113 F CA -0.391 57.431 58.000 -0.296 0.000 0.915 113 F CB 2.252 41.153 39.000 -0.166 0.000 1.208 113 F HN 0.380 nan 8.300 nan 0.000 0.453 114 I N 2.252 122.757 120.570 -0.108 0.000 2.499 114 I HA 0.605 4.774 4.170 -0.003 0.000 0.288 114 I C -0.805 175.319 176.117 0.012 0.000 1.048 114 I CA -0.896 60.380 61.300 -0.041 0.000 1.062 114 I CB 2.053 40.013 38.000 -0.067 0.000 1.238 114 I HN 0.707 nan 8.210 nan 0.000 0.426 115 A N 7.503 130.381 122.820 0.097 0.000 2.249 115 A HA 0.726 5.045 4.320 -0.003 0.000 0.314 115 A C -0.414 177.267 177.584 0.162 0.000 1.290 115 A CA -0.377 51.763 52.037 0.173 0.000 0.893 115 A CB 0.441 19.523 19.000 0.138 0.000 1.165 115 A HN 0.683 nan 8.150 nan 0.000 0.530 116 L N 2.834 124.160 121.223 0.172 0.000 2.479 116 L HA 0.290 4.629 4.340 -0.003 0.000 0.248 116 L C -1.917 175.080 176.870 0.212 0.000 1.205 116 L CA -1.893 53.039 54.840 0.154 0.000 0.817 116 L CB 0.411 42.504 42.059 0.056 0.000 1.162 116 L HN 0.413 nan 8.230 nan 0.000 0.486 117 P HA 0.070 nan 4.420 nan 0.000 0.263 117 P C -0.412 176.681 177.300 -0.345 0.000 1.175 117 P CA 0.406 63.108 63.100 -0.664 0.000 0.761 117 P CB 0.505 31.255 31.700 -1.583 0.000 0.794 118 G N 0.946 109.653 108.800 -0.156 0.000 2.554 118 G HA2 0.583 4.541 3.960 -0.003 0.000 0.306 118 G HA3 0.583 4.541 3.960 -0.003 0.000 0.306 118 G C -0.639 174.286 174.900 0.041 0.000 1.320 118 G CA -0.136 44.943 45.100 -0.035 0.000 0.800 118 G HN 0.608 nan 8.290 nan 0.000 0.481 119 G N -1.659 107.147 108.800 0.009 0.000 3.019 119 G HA2 0.434 4.393 3.960 -0.003 0.000 0.152 119 G HA3 0.434 4.393 3.960 -0.003 0.000 0.152 119 G C 0.543 175.444 174.900 0.001 0.000 1.320 119 G CA -0.033 45.025 45.100 -0.069 0.000 1.013 119 G HN 0.387 nan 8.290 nan 0.000 0.593 120 Y N 1.150 121.454 120.300 0.005 0.000 2.181 120 Y HA -0.035 4.513 4.550 -0.002 0.000 0.288 120 Y C 2.984 178.862 175.900 -0.037 0.000 1.146 120 Y CA 1.191 59.280 58.100 -0.020 0.000 1.164 120 Y CB -0.893 37.549 38.460 -0.031 0.000 0.982 120 Y HN 0.386 nan 8.280 nan 0.000 0.515 121 G N -1.193 107.691 108.800 0.139 0.000 2.421 121 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.216 121 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.216 121 G C 1.806 176.694 174.900 -0.020 0.000 1.171 121 G CA 1.614 46.737 45.100 0.038 0.000 0.775 121 G HN 0.346 nan 8.290 nan 0.000 0.543 122 T N 1.054 115.625 114.554 0.030 0.000 2.684 122 T HA -0.127 4.221 4.350 -0.003 0.000 0.267 122 T C 2.274 176.951 174.700 -0.038 0.000 1.036 122 T CA 1.215 63.335 62.100 0.034 0.000 1.148 122 T CB -0.251 68.703 68.868 0.144 0.000 0.863 122 T HN 0.093 nan 8.240 nan 0.000 0.436 123 L N 1.338 122.580 121.223 0.033 0.000 2.046 123 L HA -0.036 4.302 4.340 -0.003 0.000 0.208 123 L C 2.559 179.365 176.870 -0.106 0.000 1.077 123 L CA 1.759 56.606 54.840 0.012 0.000 0.747 123 L CB -0.603 41.515 42.059 0.099 0.000 0.896 123 L HN 0.187 nan 8.230 nan 0.000 0.432 124 E N -0.107 120.026 120.200 -0.113 0.000 2.070 124 E HA -0.280 4.068 4.350 -0.003 0.000 0.197 124 E C 1.989 178.394 176.600 -0.325 0.000 1.004 124 E CA 1.991 58.287 56.400 -0.174 0.000 0.805 124 E CB -0.010 29.613 29.700 -0.129 0.000 0.744 124 E HN 0.657 nan 8.360 nan 0.000 0.451 125 E N 0.254 120.174 120.200 -0.467 0.000 2.047 125 E HA -0.186 4.163 4.350 -0.003 0.000 0.191 125 E C 2.228 178.258 176.600 -0.950 0.000 0.987 125 E CA 0.977 56.874 56.400 -0.839 0.000 0.799 125 E CB -0.180 28.721 29.700 -1.332 0.000 0.752 125 E HN 0.148 nan 8.360 nan 0.000 0.449 126 L N 0.760 121.549 121.223 -0.723 0.000 2.017 126 L HA -0.162 4.176 4.340 -0.003 0.000 0.208 126 L C 2.068 178.769 176.870 -0.281 0.000 1.073 126 L CA 1.549 56.182 54.840 -0.345 0.000 0.745 126 L CB -0.294 41.689 42.059 -0.127 0.000 0.894 126 L HN 0.062 nan 8.230 nan 0.000 0.432 127 L N -0.315 120.752 121.223 -0.260 0.000 2.131 127 L HA -0.178 4.161 4.340 -0.003 0.000 0.210 127 L C 2.571 179.250 176.870 -0.319 0.000 1.092 127 L CA 1.680 56.392 54.840 -0.213 0.000 0.759 127 L CB -0.553 41.419 42.059 -0.144 0.000 0.903 127 L HN 0.444 nan 8.230 nan 0.000 0.435 128 E N -0.457 119.457 120.200 -0.477 0.000 2.046 128 E HA -0.199 4.149 4.350 -0.003 0.000 0.190 128 E C 2.314 178.354 176.600 -0.934 0.000 0.982 128 E CA 1.466 57.400 56.400 -0.776 0.000 0.800 128 E CB 0.022 29.150 29.700 -0.954 0.000 0.756 128 E HN 0.361 nan 8.360 nan 0.000 0.449 129 V N -0.069 119.430 119.914 -0.691 0.000 2.324 129 V HA -0.289 3.830 4.120 -0.003 0.000 0.250 129 V C 2.131 178.186 176.094 -0.065 0.000 1.060 129 V CA 1.905 63.969 62.300 -0.394 0.000 1.042 129 V CB -0.703 30.667 31.823 -0.755 0.000 0.650 129 V HN 0.264 nan 8.190 nan 0.000 0.450 130 I N 0.872 121.357 120.570 -0.141 0.000 2.142 130 I HA -0.210 3.958 4.170 -0.003 0.000 0.240 130 I C 2.840 178.922 176.117 -0.057 0.000 1.078 130 I CA 2.212 63.475 61.300 -0.061 0.000 1.343 130 I CB -0.937 37.021 38.000 -0.069 0.000 1.046 130 I HN 0.350 nan 8.210 nan 0.000 0.405 131 T N -0.050 114.434 114.554 -0.117 0.000 2.665 131 T HA -0.219 4.130 4.350 -0.003 0.000 0.268 131 T C 1.506 176.252 174.700 0.078 0.000 1.035 131 T CA 1.483 63.547 62.100 -0.061 0.000 1.151 131 T CB -0.387 68.407 68.868 -0.123 0.000 0.862 131 T HN 0.326 nan 8.240 nan 0.000 0.438 132 W N 1.440 122.725 121.300 -0.025 0.000 2.363 132 W HA 0.120 4.776 4.660 -0.006 0.000 0.296 132 W C 2.900 179.324 176.519 -0.158 0.000 1.212 132 W CA 0.110 57.449 57.345 -0.010 0.000 1.260 132 W CB -1.476 28.062 29.460 0.130 0.000 1.131 132 W HN 0.328 nan 8.180 nan 0.000 0.530 133 A N -0.109 122.637 122.820 -0.123 0.000 1.902 133 A HA -0.261 4.058 4.320 -0.003 0.000 0.217 133 A C 2.050 179.549 177.584 -0.141 0.000 1.181 133 A CA 1.974 53.756 52.037 -0.425 0.000 0.623 133 A CB -1.070 17.716 19.000 -0.357 0.000 0.818 133 A HN 0.405 nan 8.150 nan 0.000 0.443 134 Q N -0.407 119.362 119.800 -0.052 0.000 2.124 134 Q HA -0.089 4.250 4.340 -0.003 0.000 0.202 134 Q C 1.683 177.683 176.000 -0.000 0.000 0.977 134 Q CA 1.329 57.121 55.803 -0.019 0.000 0.850 134 Q CB -0.191 28.544 28.738 -0.004 0.000 0.901 134 Q HN 0.677 nan 8.270 nan 0.000 0.429 135 L N -0.853 120.387 121.223 0.028 0.000 2.552 135 L HA 0.109 4.448 4.340 -0.003 0.000 0.227 135 L C 1.318 178.194 176.870 0.011 0.000 1.146 135 L CA 0.578 55.440 54.840 0.037 0.000 0.858 135 L CB 0.037 42.148 42.059 0.087 0.000 0.969 135 L HN 0.564 nan 8.230 nan 0.000 0.451 136 G N -0.410 108.381 108.800 -0.015 0.000 2.175 136 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.244 136 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.244 136 G C 0.789 175.676 174.900 -0.021 0.000 0.982 136 G CA 0.182 45.268 45.100 -0.025 0.000 0.641 136 G HN 0.146 nan 8.290 nan 0.000 0.527 137 I N 1.266 121.828 120.570 -0.013 0.000 2.361 137 I HA 0.113 4.281 4.170 -0.003 0.000 0.251 137 I C 1.304 177.473 176.117 0.087 0.000 1.133 137 I CA 2.198 63.495 61.300 -0.004 0.000 1.413 137 I CB -1.521 36.435 38.000 -0.074 0.000 1.073 137 I HN 0.794 nan 8.210 nan 0.000 0.424 138 H N -2.875 116.245 119.070 0.082 0.000 2.990 138 H HA 0.539 5.094 4.556 -0.001 0.000 0.336 138 H C -1.097 174.305 175.328 0.123 0.000 1.306 138 H CA -0.884 55.230 56.048 0.110 0.000 1.118 138 H CB 0.997 30.867 29.762 0.180 0.000 1.856 138 H HN -0.167 nan 8.280 nan 0.000 0.538 139 D N -0.274 120.248 120.400 0.203 0.000 2.720 139 D HA 0.205 4.844 4.640 -0.003 0.000 0.285 139 D C -0.782 175.707 176.300 0.315 0.000 1.359 139 D CA -0.348 53.738 54.000 0.143 0.000 0.818 139 D CB 0.249 41.102 40.800 0.088 0.000 1.108 139 D HN 0.397 nan 8.370 nan 0.000 0.474 140 K N 1.226 122.018 120.400 0.653 0.000 2.326 140 K HA 0.277 4.595 4.320 -0.003 0.000 0.275 140 K C -2.396 174.455 176.600 0.419 0.000 1.018 140 K CA -1.442 55.133 56.287 0.479 0.000 0.962 140 K CB 0.594 33.344 32.500 0.415 0.000 0.953 140 K HN 0.052 nan 8.250 nan 0.000 0.475 141 P HA -0.028 nan 4.420 nan 0.000 0.266 141 P C -1.064 176.372 177.300 0.227 0.000 1.195 141 P CA -0.132 63.095 63.100 0.213 0.000 0.768 141 P CB 0.591 32.398 31.700 0.178 0.000 0.838 142 V N 3.184 123.219 119.914 0.201 0.000 2.444 142 V HA 0.690 4.808 4.120 -0.003 0.000 0.294 142 V C 0.559 176.714 176.094 0.101 0.000 1.022 142 V CA -0.391 62.026 62.300 0.194 0.000 0.850 142 V CB 1.682 33.607 31.823 0.170 0.000 0.992 142 V HN 0.723 nan 8.190 nan 0.000 0.426 143 G N 4.161 113.005 108.800 0.073 0.000 2.495 143 G HA2 0.733 4.691 3.960 -0.003 0.000 0.318 143 G HA3 0.733 4.691 3.960 -0.003 0.000 0.318 143 G C -1.280 173.625 174.900 0.008 0.000 1.257 143 G CA -0.683 44.436 45.100 0.033 0.000 0.962 143 G HN 0.579 nan 8.290 nan 0.000 0.483 144 L N 2.190 123.403 121.223 -0.017 0.000 2.287 144 L HA 0.308 4.646 4.340 -0.003 0.000 0.287 144 L C -0.529 176.369 176.870 0.046 0.000 1.022 144 L CA -0.999 53.801 54.840 -0.067 0.000 0.814 144 L CB 1.871 43.825 42.059 -0.174 0.000 1.217 144 L HN 0.277 nan 8.230 nan 0.000 0.420 145 L N 4.968 126.252 121.223 0.102 0.000 2.356 145 L HA 0.217 4.555 4.340 -0.003 0.000 0.282 145 L C 0.195 177.218 176.870 0.256 0.000 1.132 145 L CA 0.130 55.058 54.840 0.146 0.000 0.923 145 L CB -0.205 41.923 42.059 0.114 0.000 1.278 145 L HN 0.459 nan 8.230 nan 0.000 0.436 146 N N 4.027 122.875 118.700 0.246 0.000 3.188 146 N HA 0.071 4.809 4.740 -0.003 0.000 0.279 146 N C -0.901 174.756 175.510 0.246 0.000 1.213 146 N CA -0.255 52.990 53.050 0.325 0.000 1.138 146 N CB 0.014 38.657 38.487 0.260 0.000 1.417 146 N HN 0.314 nan 8.380 nan 0.000 0.526 147 V N 2.580 122.644 119.914 0.250 0.000 2.485 147 V HA 0.023 4.141 4.120 -0.003 0.000 0.287 147 V C 0.308 176.593 176.094 0.317 0.000 1.022 147 V CA -0.316 62.140 62.300 0.261 0.000 1.067 147 V CB 0.162 32.198 31.823 0.354 0.000 0.967 147 V HN 0.561 nan 8.190 nan 0.000 0.479 148 D N 4.207 124.729 120.400 0.204 0.000 2.708 148 D HA -0.196 4.442 4.640 -0.003 0.000 0.236 148 D C 1.359 177.769 176.300 0.183 0.000 1.146 148 D CA 1.557 55.656 54.000 0.163 0.000 0.662 148 D CB -1.287 39.589 40.800 0.126 0.000 1.059 148 D HN 1.393 nan 8.370 nan 0.000 0.428 149 G N -0.759 108.143 108.800 0.169 0.000 2.187 149 G HA2 -0.487 3.471 3.960 -0.003 0.000 0.261 149 G HA3 -0.487 3.471 3.960 -0.003 0.000 0.261 149 G C 0.812 175.787 174.900 0.125 0.000 1.000 149 G CA 1.023 46.205 45.100 0.137 0.000 0.718 149 G HN 0.545 nan 8.290 nan 0.000 0.519 150 Y N 0.046 120.364 120.300 0.030 0.000 2.096 150 Y HA -0.240 4.309 4.550 -0.002 0.000 0.278 150 Y C 2.256 178.008 175.900 -0.247 0.000 1.192 150 Y CA 2.605 60.611 58.100 -0.158 0.000 1.143 150 Y CB -0.214 37.998 38.460 -0.413 0.000 0.963 150 Y HN 0.387 nan 8.280 nan 0.000 0.505 151 Y N 0.334 120.647 120.300 0.021 0.000 2.462 151 Y HA 0.017 4.565 4.550 -0.002 0.000 0.293 151 Y C 1.784 177.664 175.900 -0.033 0.000 1.195 151 Y CA 0.071 58.143 58.100 -0.047 0.000 1.276 151 Y CB -0.638 37.863 38.460 0.069 0.000 1.082 151 Y HN 0.205 nan 8.280 nan 0.000 0.514 152 N N -0.407 118.337 118.700 0.073 0.000 2.069 152 N HA -0.179 4.559 4.740 -0.003 0.000 0.191 152 N C 1.977 177.519 175.510 0.054 0.000 1.031 152 N CA 1.719 54.810 53.050 0.068 0.000 0.852 152 N CB -0.391 38.123 38.487 0.045 0.000 1.018 152 N HN 0.136 nan 8.380 nan 0.000 0.423 153 S N 0.502 116.207 115.700 0.008 0.000 2.402 153 S HA -0.038 4.430 4.470 -0.003 0.000 0.229 153 S C 1.807 176.458 174.600 0.084 0.000 1.021 153 S CA 0.340 58.553 58.200 0.022 0.000 0.974 153 S CB -0.174 63.004 63.200 -0.038 0.000 0.800 153 S HN 0.236 nan 8.310 nan 0.000 0.484 154 L N 1.639 122.923 121.223 0.102 0.000 2.056 154 L HA 0.072 4.411 4.340 -0.003 0.000 0.207 154 L C 1.873 178.852 176.870 0.180 0.000 1.078 154 L CA 1.581 56.526 54.840 0.176 0.000 0.749 154 L CB -0.538 41.657 42.059 0.226 0.000 0.901 154 L HN 0.267 nan 8.230 nan 0.000 0.433 155 L N -1.166 120.135 121.223 0.131 0.000 2.083 155 L HA -0.188 4.151 4.340 -0.003 0.000 0.209 155 L C 2.484 179.393 176.870 0.066 0.000 1.083 155 L CA 1.286 56.176 54.840 0.084 0.000 0.752 155 L CB -0.676 41.427 42.059 0.074 0.000 0.899 155 L HN 0.234 nan 8.230 nan 0.000 0.433 156 S N -0.287 115.463 115.700 0.084 0.000 2.382 156 S HA -0.196 4.273 4.470 -0.003 0.000 0.228 156 S C 1.775 176.428 174.600 0.089 0.000 1.027 156 S CA 1.289 59.533 58.200 0.073 0.000 0.991 156 S CB -0.389 62.855 63.200 0.074 0.000 0.823 156 S HN 0.361 nan 8.310 nan 0.000 0.469 157 F N 2.785 122.742 119.950 0.011 0.000 2.095 157 F HA -0.127 4.398 4.527 -0.003 0.000 0.298 157 F C 1.811 177.621 175.800 0.015 0.000 1.104 157 F CA 1.132 59.138 58.000 0.009 0.000 1.232 157 F CB -0.388 38.612 39.000 0.000 0.000 0.987 157 F HN 0.088 nan 8.300 nan 0.000 0.475 158 I N 0.494 120.914 120.570 -0.250 0.000 2.286 158 I HA -0.254 3.914 4.170 -0.003 0.000 0.248 158 I C 2.013 178.000 176.117 -0.217 0.000 1.115 158 I CA 1.338 62.465 61.300 -0.289 0.000 1.392 158 I CB -1.534 36.413 38.000 -0.089 0.000 1.065 158 I HN 0.150 nan 8.210 nan 0.000 0.418 159 D N 0.964 121.292 120.400 -0.119 0.000 2.144 159 D HA -0.208 4.430 4.640 -0.003 0.000 0.199 159 D C 2.129 178.372 176.300 -0.094 0.000 0.984 159 D CA 1.188 55.142 54.000 -0.077 0.000 0.834 159 D CB -0.058 40.724 40.800 -0.029 0.000 0.955 159 D HN 0.206 nan 8.370 nan 0.000 0.465 160 K N 1.252 121.577 120.400 -0.126 0.000 2.026 160 K HA -0.069 4.249 4.320 -0.003 0.000 0.208 160 K C 1.888 178.416 176.600 -0.120 0.000 1.048 160 K CA 1.559 57.788 56.287 -0.097 0.000 0.929 160 K CB -0.487 31.984 32.500 -0.049 0.000 0.713 160 K HN 0.003 nan 8.250 nan 0.000 0.439 161 A N 0.160 122.798 122.820 -0.304 0.000 1.908 161 A HA -0.138 4.180 4.320 -0.003 0.000 0.218 161 A C 2.321 179.893 177.584 -0.020 0.000 1.181 161 A CA 2.008 53.941 52.037 -0.173 0.000 0.627 161 A CB -0.825 17.947 19.000 -0.380 0.000 0.818 161 A HN 0.157 nan 8.150 nan 0.000 0.445 162 V N -0.096 119.773 119.914 -0.074 0.000 2.307 162 V HA -0.252 3.867 4.120 -0.003 0.000 0.245 162 V C 2.526 178.595 176.094 -0.042 0.000 1.045 162 V CA 2.188 64.460 62.300 -0.047 0.000 1.024 162 V CB -0.725 31.068 31.823 -0.049 0.000 0.651 162 V HN 0.784 nan 8.190 nan 0.000 0.449 163 E N 0.158 120.337 120.200 -0.036 0.000 2.118 163 E HA -0.248 4.101 4.350 -0.003 0.000 0.195 163 E C 1.788 178.368 176.600 -0.033 0.000 0.992 163 E CA 1.344 57.727 56.400 -0.028 0.000 0.804 163 E CB 0.028 29.719 29.700 -0.014 0.000 0.741 163 E HN 0.575 nan 8.360 nan 0.000 0.458 164 E N -0.933 119.263 120.200 -0.006 0.000 2.489 164 E HA 0.052 4.401 4.350 -0.003 0.000 0.193 164 E C 0.996 177.435 176.600 -0.268 0.000 1.057 164 E CA 0.681 57.066 56.400 -0.025 0.000 0.866 164 E CB 0.850 30.658 29.700 0.180 0.000 0.916 164 E HN 0.469 nan 8.360 nan 0.000 0.500 165 G N 0.935 109.597 108.800 -0.231 0.000 2.141 165 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.242 165 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.242 165 G C 0.554 175.196 174.900 -0.430 0.000 0.982 165 G CA 0.141 45.038 45.100 -0.339 0.000 0.662 165 G HN 0.284 nan 8.290 nan 0.000 0.527 166 F N 0.156 120.075 119.950 -0.052 0.000 2.698 166 F HA 0.498 5.024 4.527 -0.002 0.000 0.295 166 F C 1.415 177.183 175.800 -0.054 0.000 1.124 166 F CA 0.217 58.188 58.000 -0.049 0.000 1.426 166 F CB 0.448 39.417 39.000 -0.052 0.000 1.120 166 F HN 0.149 nan 8.300 nan 0.000 0.583 167 I N -0.124 120.493 120.570 0.078 0.000 2.533 167 I HA 0.194 4.363 4.170 -0.003 0.000 0.290 167 I C -0.047 176.063 176.117 -0.010 0.000 1.056 167 I CA -1.049 60.265 61.300 0.022 0.000 1.057 167 I CB 1.893 39.888 38.000 -0.008 0.000 1.240 167 I HN -0.150 nan 8.210 nan 0.000 0.423 168 S N 5.250 120.942 115.700 -0.013 0.000 2.572 168 S HA 0.250 4.719 4.470 -0.003 0.000 0.279 168 S C -1.896 172.692 174.600 -0.020 0.000 1.341 168 S CA -0.864 57.323 58.200 -0.021 0.000 1.043 168 S CB 0.834 64.024 63.200 -0.016 0.000 0.887 168 S HN 0.408 nan 8.310 nan 0.000 0.516 169 P HA -0.104 nan 4.420 nan 0.000 0.217 169 P C 1.443 178.737 177.300 -0.010 0.000 1.151 169 P CA 1.470 64.561 63.100 -0.016 0.000 0.849 169 P CB -0.352 31.339 31.700 -0.016 0.000 0.787 170 T N -0.459 114.090 114.554 -0.009 0.000 2.674 170 T HA -0.149 4.200 4.350 -0.003 0.000 0.265 170 T C 1.912 176.610 174.700 -0.003 0.000 1.039 170 T CA 1.777 63.875 62.100 -0.004 0.000 1.150 170 T CB -0.994 67.871 68.868 -0.004 0.000 0.864 170 T HN 0.081 nan 8.240 nan 0.000 0.427 171 A N 1.546 124.362 122.820 -0.006 0.000 2.067 171 A HA -0.047 4.272 4.320 -0.003 0.000 0.219 171 A C 2.205 179.784 177.584 -0.008 0.000 1.158 171 A CA 1.645 53.678 52.037 -0.007 0.000 0.661 171 A CB -0.496 18.500 19.000 -0.007 0.000 0.801 171 A HN 0.307 nan 8.150 nan 0.000 0.452 172 R N 0.759 121.252 120.500 -0.011 0.000 2.096 172 R HA -0.104 4.234 4.340 -0.003 0.000 0.235 172 R C 1.392 177.691 176.300 -0.002 0.000 1.127 172 R CA 1.808 57.900 56.100 -0.013 0.000 0.968 172 R CB -0.480 29.809 30.300 -0.018 0.000 0.861 172 R HN 0.448 nan 8.270 nan 0.000 0.440 173 E N 0.436 120.638 120.200 0.003 0.000 2.472 173 E HA -0.118 4.231 4.350 -0.003 0.000 0.200 173 E C 1.881 178.495 176.600 0.022 0.000 1.046 173 E CA 0.718 57.126 56.400 0.013 0.000 0.871 173 E CB -0.215 29.493 29.700 0.015 0.000 0.806 173 E HN 0.494 nan 8.360 nan 0.000 0.533 174 I N 0.828 121.408 120.570 0.017 0.000 2.264 174 I HA -0.222 3.947 4.170 -0.003 0.000 0.248 174 I C 1.157 177.297 176.117 0.037 0.000 1.111 174 I CA 0.829 62.146 61.300 0.027 0.000 1.382 174 I CB -0.155 37.852 38.000 0.012 0.000 1.060 174 I HN -0.029 nan 8.210 nan 0.000 0.418 175 I N 1.593 122.175 120.570 0.021 0.000 2.379 175 I HA 0.067 4.235 4.170 -0.003 0.000 0.290 175 I C -0.260 175.872 176.117 0.026 0.000 1.063 175 I CA -0.148 61.162 61.300 0.017 0.000 1.351 175 I CB 0.565 38.562 38.000 -0.004 0.000 1.410 175 I HN -0.211 nan 8.210 nan 0.000 0.505 176 V N 5.519 125.455 119.914 0.036 0.000 2.539 176 V HA 0.398 4.517 4.120 -0.003 0.000 0.292 176 V C 0.193 176.307 176.094 0.033 0.000 1.045 176 V CA -0.221 62.103 62.300 0.041 0.000 0.945 176 V CB 1.649 33.506 31.823 0.057 0.000 0.993 176 V HN 0.761 nan 8.190 nan 0.000 0.464 177 S N 2.120 117.844 115.700 0.040 0.000 2.541 177 S HA 0.916 5.385 4.470 -0.003 0.000 0.280 177 S C -0.675 173.960 174.600 0.059 0.000 1.112 177 S CA 0.125 58.353 58.200 0.047 0.000 0.925 177 S CB 1.678 64.908 63.200 0.051 0.000 1.067 177 S HN 1.279 nan 8.310 nan 0.000 0.479 178 A N 3.755 126.618 122.820 0.071 0.000 2.612 178 A HA 0.819 5.137 4.320 -0.003 0.000 0.293 178 A C -2.704 174.934 177.584 0.089 0.000 1.075 178 A CA -1.154 50.926 52.037 0.072 0.000 0.680 178 A CB 1.192 20.228 19.000 0.061 0.000 1.279 178 A HN 0.522 nan 8.150 nan 0.000 0.411 179 P HA 0.109 nan 4.420 nan 0.000 0.245 179 P C 0.492 177.844 177.300 0.087 0.000 1.203 179 P CA 1.233 64.389 63.100 0.095 0.000 0.792 179 P CB 0.238 31.986 31.700 0.079 0.000 0.997 180 T N -5.483 109.114 114.554 0.071 0.000 2.896 180 T HA 0.692 5.041 4.350 -0.003 0.000 0.297 180 T C 1.100 175.833 174.700 0.054 0.000 1.108 180 T CA -0.224 61.912 62.100 0.060 0.000 1.004 180 T CB 1.750 70.647 68.868 0.047 0.000 1.159 180 T HN -0.116 nan 8.240 nan 0.000 0.499 181 A N 1.389 124.237 122.820 0.046 0.000 1.908 181 A HA -0.052 4.267 4.320 -0.003 0.000 0.218 181 A C 2.240 179.846 177.584 0.036 0.000 1.181 181 A CA 2.055 54.114 52.037 0.037 0.000 0.627 181 A CB -0.896 18.120 19.000 0.027 0.000 0.818 181 A HN 0.959 nan 8.150 nan 0.000 0.445 182 K N -0.298 120.123 120.400 0.034 0.000 2.002 182 K HA -0.198 4.120 4.320 -0.003 0.000 0.209 182 K C 1.958 178.582 176.600 0.040 0.000 1.048 182 K CA 1.756 58.063 56.287 0.034 0.000 0.930 182 K CB -0.238 32.279 32.500 0.029 0.000 0.714 182 K HN 0.591 nan 8.250 nan 0.000 0.438 183 E N 0.506 120.731 120.200 0.041 0.000 2.085 183 E HA -0.220 4.128 4.350 -0.003 0.000 0.194 183 E C 1.978 178.608 176.600 0.051 0.000 0.994 183 E CA 1.229 57.655 56.400 0.044 0.000 0.801 183 E CB -0.079 29.648 29.700 0.044 0.000 0.743 183 E HN 0.196 nan 8.360 nan 0.000 0.453 184 L N 0.242 121.496 121.223 0.052 0.000 2.027 184 L HA -0.135 4.203 4.340 -0.003 0.000 0.206 184 L C 2.169 179.075 176.870 0.061 0.000 1.074 184 L CA 1.370 56.242 54.840 0.053 0.000 0.745 184 L CB -0.335 41.752 42.059 0.046 0.000 0.898 184 L HN -0.042 nan 8.230 nan 0.000 0.433 185 V N -0.181 119.769 119.914 0.060 0.000 2.343 185 V HA -0.302 3.816 4.120 -0.003 0.000 0.247 185 V C 2.638 178.806 176.094 0.124 0.000 1.051 185 V CA 1.973 64.327 62.300 0.091 0.000 1.036 185 V CB -0.731 31.140 31.823 0.081 0.000 0.654 185 V HN 0.488 nan 8.190 nan 0.000 0.451 186 K N 0.282 120.733 120.400 0.085 0.000 2.020 186 K HA -0.271 4.047 4.320 -0.003 0.000 0.212 186 K C 2.248 178.897 176.600 0.082 0.000 1.050 186 K CA 1.971 58.302 56.287 0.074 0.000 0.929 186 K CB -0.151 32.380 32.500 0.051 0.000 0.714 186 K HN 0.426 nan 8.250 nan 0.000 0.443 187 K N 0.361 120.809 120.400 0.079 0.000 2.097 187 K HA -0.117 4.202 4.320 -0.003 0.000 0.206 187 K C 2.127 178.795 176.600 0.114 0.000 1.049 187 K CA 1.317 57.653 56.287 0.081 0.000 0.933 187 K CB -0.111 32.429 32.500 0.068 0.000 0.717 187 K HN 0.144 nan 8.250 nan 0.000 0.442 188 L N 1.163 122.477 121.223 0.152 0.000 2.046 188 L HA -0.171 4.167 4.340 -0.003 0.000 0.208 188 L C 2.306 179.404 176.870 0.380 0.000 1.077 188 L CA 1.007 55.990 54.840 0.238 0.000 0.747 188 L CB -0.422 41.734 42.059 0.162 0.000 0.896 188 L HN 0.165 nan 8.230 nan 0.000 0.432 189 E N 0.203 120.588 120.200 0.308 0.000 2.171 189 E HA -0.163 4.185 4.350 -0.003 0.000 0.197 189 E C 0.446 177.056 176.600 0.016 0.000 0.997 189 E CA 0.701 57.142 56.400 0.068 0.000 0.810 189 E CB -0.011 29.699 29.700 0.016 0.000 0.738 189 E HN 0.463 nan 8.360 nan 0.000 0.467 190 E N 0.000 120.241 120.200 0.068 0.000 2.725 190 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 190 E CA 0.000 56.443 56.400 0.071 0.000 0.976 190 E CB 0.000 29.760 29.700 0.100 0.000 0.812 190 E HN 0.000 nan 8.360 nan 0.000 0.440