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 3jv8_1_R DATA FIRST_RESID 2 DATA SEQUENCE VFEGHLVGTG LKVGVVVGRF NEFITSKLLG GALDGLKRHG VEENDIDVAW DATA SEQUENCE VPGAFEIPLI AKKMANSGKY DAVITLGTVI RGATTHYDYV CNEVAKGVAS DATA SEQUENCE LSLQTDIPVI FGVLTTETIE QAIERAGTKA GNKGYESAVA AIEMAHLSKH DATA SEQUENCE WA 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.777 176.094 -0.528 0.000 1.182 2 V CA 0.000 62.104 62.300 -0.327 0.000 1.235 2 V CB 0.000 31.724 31.823 -0.164 0.000 1.184 3 F N 1.571 121.587 119.950 0.110 0.000 2.769 3 F HA 0.613 5.140 4.527 0.000 0.000 0.358 3 F C 0.773 176.660 175.800 0.145 0.000 1.285 3 F CA -0.048 58.062 58.000 0.183 0.000 1.199 3 F CB 1.336 40.563 39.000 0.379 0.000 1.558 3 F HN 0.713 nan 8.300 nan 0.000 0.583 4 E N 0.739 121.066 120.200 0.213 0.000 2.369 4 E HA 0.659 5.009 4.350 0.000 0.000 0.255 4 E C 0.267 176.973 176.600 0.176 0.000 1.172 4 E CA -0.232 56.260 56.400 0.153 0.000 0.932 4 E CB 0.678 30.425 29.700 0.079 0.000 1.040 4 E HN 0.573 nan 8.360 nan 0.000 0.454 5 G N 0.550 109.427 108.800 0.129 0.000 2.368 5 G HA2 0.439 4.399 3.960 0.000 0.000 0.320 5 G HA3 0.439 4.399 3.960 0.000 0.000 0.320 5 G C -0.188 174.764 174.900 0.088 0.000 1.158 5 G CA -0.377 44.806 45.100 0.137 0.000 0.912 5 G HN 0.651 nan 8.290 nan 0.000 0.456 6 H N 1.580 120.640 119.070 -0.016 0.000 2.895 6 H HA 0.042 4.598 4.556 0.000 0.000 0.371 6 H C 0.045 175.249 175.328 -0.206 0.000 1.219 6 H CA 0.402 56.332 56.048 -0.198 0.000 1.431 6 H CB 1.670 31.105 29.762 -0.545 0.000 1.414 6 H HN 0.350 nan 8.280 nan 0.000 0.617 7 L N 3.411 124.406 121.223 -0.380 0.000 2.993 7 L HA 0.174 4.514 4.340 0.000 0.000 0.264 7 L C -0.416 176.455 176.870 0.002 0.000 1.154 7 L CA 0.379 55.135 54.840 -0.140 0.000 0.972 7 L CB 0.606 42.605 42.059 -0.100 0.000 1.373 7 L HN 0.246 nan 8.230 nan 0.000 0.564 8 V N 1.212 121.120 119.914 -0.009 0.000 2.353 8 V HA 0.536 4.656 4.120 0.000 0.000 0.264 8 V C 0.992 177.223 176.094 0.229 0.000 1.049 8 V CA 0.059 62.459 62.300 0.167 0.000 0.896 8 V CB 0.553 32.497 31.823 0.200 0.000 1.025 8 V HN 0.327 nan 8.190 nan 0.000 0.475 9 G N 2.775 111.718 108.800 0.238 0.000 4.403 9 G HA2 0.215 4.175 3.960 0.000 0.000 0.297 9 G HA3 0.215 4.175 3.960 0.000 0.000 0.297 9 G C 0.831 175.847 174.900 0.193 0.000 1.325 9 G CA -0.037 45.242 45.100 0.299 0.000 1.378 9 G HN 0.631 nan 8.290 nan 0.000 0.595 10 T N 0.853 115.506 114.554 0.165 0.000 2.595 10 T HA -0.075 4.275 4.350 0.000 0.000 0.264 10 T C 1.981 176.730 174.700 0.080 0.000 1.058 10 T CA 1.568 63.731 62.100 0.105 0.000 1.166 10 T CB -0.070 68.847 68.868 0.083 0.000 0.863 10 T HN 0.373 nan 8.240 nan 0.000 0.415 11 G N 1.573 110.414 108.800 0.069 0.000 3.636 11 G HA2 0.531 4.491 3.960 0.000 0.000 0.260 11 G HA3 0.531 4.491 3.960 0.000 0.000 0.260 11 G C -0.490 174.417 174.900 0.011 0.000 1.014 11 G CA -0.254 44.865 45.100 0.031 0.000 1.797 11 G HN 0.342 nan 8.290 nan 0.000 0.637 12 L N 0.148 121.390 121.223 0.032 0.000 2.354 12 L HA 0.566 4.906 4.340 0.000 0.000 0.269 12 L C -0.589 176.304 176.870 0.038 0.000 1.005 12 L CA -1.216 53.635 54.840 0.018 0.000 0.819 12 L CB 2.570 44.651 42.059 0.037 0.000 1.311 12 L HN -0.008 nan 8.230 nan 0.000 0.423 13 K N 1.893 122.321 120.400 0.047 0.000 2.339 13 K HA 0.581 4.901 4.320 0.000 0.000 0.264 13 K C -1.028 175.685 176.600 0.188 0.000 0.986 13 K CA -0.299 56.056 56.287 0.114 0.000 0.866 13 K CB 1.866 34.411 32.500 0.075 0.000 1.103 13 K HN 0.181 nan 8.250 nan 0.000 0.441 14 V N 1.211 121.222 119.914 0.162 0.000 2.715 14 V HA 0.795 4.915 4.120 0.000 0.000 0.310 14 V C 0.281 176.249 176.094 -0.210 0.000 1.054 14 V CA -1.053 61.262 62.300 0.024 0.000 0.928 14 V CB 2.141 33.944 31.823 -0.034 0.000 1.007 14 V HN 0.801 nan 8.190 nan 0.000 0.437 15 G N 1.623 110.068 108.800 -0.592 0.000 2.590 15 G HA2 0.650 4.610 3.960 0.000 0.000 0.310 15 G HA3 0.650 4.610 3.960 0.000 0.000 0.310 15 G C -1.448 173.147 174.900 -0.509 0.000 1.347 15 G CA -0.458 44.027 45.100 -1.025 0.000 0.963 15 G HN 0.549 nan 8.290 nan 0.000 0.494 16 V N 1.729 121.406 119.914 -0.394 0.000 2.555 16 V HA 0.572 4.692 4.120 0.000 0.000 0.302 16 V C -0.358 175.554 176.094 -0.303 0.000 1.038 16 V CA -0.779 61.342 62.300 -0.298 0.000 0.887 16 V CB 1.946 33.611 31.823 -0.265 0.000 0.991 16 V HN 0.557 nan 8.190 nan 0.000 0.434 17 V N 5.082 124.840 119.914 -0.261 0.000 2.349 17 V HA 0.476 4.596 4.120 0.000 0.000 0.284 17 V C -0.273 175.666 176.094 -0.258 0.000 1.014 17 V CA -0.475 61.682 62.300 -0.238 0.000 0.826 17 V CB 1.588 33.326 31.823 -0.142 0.000 1.009 17 V HN 0.621 nan 8.190 nan 0.000 0.431 18 V N 3.199 122.871 119.914 -0.403 0.000 2.581 18 V HA 0.754 4.874 4.120 0.000 0.000 0.303 18 V C 0.826 176.853 176.094 -0.112 0.000 1.041 18 V CA -0.475 61.593 62.300 -0.386 0.000 0.907 18 V CB 2.055 33.379 31.823 -0.832 0.000 0.994 18 V HN 0.873 nan 8.190 nan 0.000 0.442 19 G N 2.357 111.193 108.800 0.061 0.000 2.338 19 G HA2 0.399 4.359 3.960 0.000 0.000 0.298 19 G HA3 0.399 4.359 3.960 0.000 0.000 0.298 19 G C 0.576 175.702 174.900 0.376 0.000 1.140 19 G CA -0.519 44.711 45.100 0.218 0.000 0.860 19 G HN 0.784 nan 8.290 nan 0.000 0.470 20 R N 1.608 122.355 120.500 0.411 0.000 2.090 20 R HA -0.021 4.319 4.340 0.000 0.000 0.228 20 R C 0.672 177.135 176.300 0.273 0.000 1.110 20 R CA 0.104 56.414 56.100 0.350 0.000 0.973 20 R CB -0.106 30.335 30.300 0.236 0.000 0.869 20 R HN 0.470 nan 8.270 nan 0.000 0.440 21 F N 2.954 122.997 119.950 0.155 0.000 2.563 21 F HA -0.054 4.473 4.527 0.000 0.000 0.363 21 F C 0.557 176.441 175.800 0.139 0.000 1.123 21 F CA 0.169 58.246 58.000 0.129 0.000 1.307 21 F CB 0.335 39.411 39.000 0.126 0.000 1.115 21 F HN 0.137 nan 8.300 nan 0.000 0.592 22 N N 2.675 121.104 118.700 -0.452 0.000 2.735 22 N HA -0.245 4.495 4.740 0.000 0.000 0.248 22 N C 1.244 176.774 175.510 0.034 0.000 1.083 22 N CA 1.114 54.055 53.050 -0.182 0.000 0.703 22 N CB -0.978 37.512 38.487 0.006 0.000 1.005 22 N HN 0.763 nan 8.380 nan 0.000 0.550 23 E N -0.397 119.824 120.200 0.035 0.000 2.171 23 E HA -0.165 4.185 4.350 0.000 0.000 0.197 23 E C 1.548 178.210 176.600 0.104 0.000 0.997 23 E CA 0.867 57.324 56.400 0.094 0.000 0.810 23 E CB -0.218 29.497 29.700 0.025 0.000 0.738 23 E HN 0.600 nan 8.360 nan 0.000 0.467 24 F N 0.467 120.397 119.950 -0.034 0.000 2.192 24 F HA -0.248 4.279 4.527 0.000 0.000 0.301 24 F C 1.961 177.763 175.800 0.003 0.000 1.079 24 F CA 1.098 59.084 58.000 -0.023 0.000 1.303 24 F CB 0.166 39.140 39.000 -0.045 0.000 1.024 24 F HN 0.044 nan 8.300 nan 0.000 0.494 25 I N -0.596 120.093 120.570 0.199 0.000 2.685 25 I HA -0.107 4.064 4.170 0.000 0.000 0.251 25 I C 2.631 178.796 176.117 0.080 0.000 1.102 25 I CA 1.555 62.934 61.300 0.132 0.000 1.442 25 I CB -1.813 36.276 38.000 0.149 0.000 1.194 25 I HN 0.151 nan 8.210 nan 0.000 0.448 26 T N -1.427 113.193 114.554 0.110 0.000 2.897 26 T HA -0.167 4.183 4.350 0.000 0.000 0.271 26 T C 2.092 176.874 174.700 0.136 0.000 1.084 26 T CA 1.735 63.905 62.100 0.117 0.000 1.123 26 T CB -0.489 68.483 68.868 0.174 0.000 0.865 26 T HN 0.206 nan 8.240 nan 0.000 0.496 27 S N 1.565 117.344 115.700 0.132 0.000 2.363 27 S HA -0.151 4.319 4.470 0.000 0.000 0.218 27 S C 2.117 176.751 174.600 0.057 0.000 1.035 27 S CA 1.098 59.371 58.200 0.123 0.000 1.043 27 S CB -0.390 62.816 63.200 0.011 0.000 0.986 27 S HN 0.412 nan 8.310 nan 0.000 0.423 28 K N 0.747 121.141 120.400 -0.010 0.000 2.280 28 K HA 0.004 4.325 4.320 0.000 0.000 0.202 28 K C 1.957 178.562 176.600 0.009 0.000 1.047 28 K CA 0.479 56.756 56.287 -0.018 0.000 0.942 28 K CB -0.746 31.723 32.500 -0.052 0.000 0.739 28 K HN 0.358 nan 8.250 nan 0.000 0.457 29 L N 0.655 121.890 121.223 0.020 0.000 2.109 29 L HA -0.071 4.269 4.340 0.000 0.000 0.207 29 L C 2.008 178.878 176.870 -0.000 0.000 1.086 29 L CA 0.964 55.811 54.840 0.012 0.000 0.760 29 L CB -0.446 41.618 42.059 0.009 0.000 0.910 29 L HN 0.037 nan 8.230 nan 0.000 0.437 30 L N -0.578 120.648 121.223 0.005 0.000 2.376 30 L HA 0.086 4.426 4.340 0.000 0.000 0.219 30 L C 2.167 179.043 176.870 0.011 0.000 1.133 30 L CA 1.479 56.306 54.840 -0.021 0.000 0.816 30 L CB -1.156 40.895 42.059 -0.013 0.000 0.933 30 L HN 0.241 nan 8.230 nan 0.000 0.449 31 G N -1.052 107.765 108.800 0.029 0.000 2.653 31 G HA2 -0.150 3.810 3.960 0.000 0.000 0.212 31 G HA3 -0.150 3.810 3.960 0.000 0.000 0.212 31 G C 1.389 176.323 174.900 0.057 0.000 1.138 31 G CA 0.481 45.602 45.100 0.034 0.000 0.782 31 G HN 0.568 nan 8.290 nan 0.000 0.535 32 G N 0.511 109.347 108.800 0.060 0.000 2.494 32 G HA2 0.221 4.181 3.960 0.000 0.000 0.216 32 G HA3 0.221 4.181 3.960 0.000 0.000 0.216 32 G C 1.835 176.782 174.900 0.079 0.000 1.140 32 G CA 1.220 46.388 45.100 0.112 0.000 0.801 32 G HN 0.513 nan 8.290 nan 0.000 0.536 33 A N 0.999 123.831 122.820 0.020 0.000 1.827 33 A HA 0.200 4.520 4.320 0.000 0.000 0.215 33 A C 1.408 179.017 177.584 0.042 0.000 1.212 33 A CA 0.542 52.578 52.037 -0.000 0.000 0.624 33 A CB -0.793 18.185 19.000 -0.037 0.000 0.853 33 A HN 0.295 nan 8.150 nan 0.000 0.450 34 L N -1.153 120.096 121.223 0.044 0.000 2.474 34 L HA 0.119 4.459 4.340 0.000 0.000 0.259 34 L C 0.433 177.354 176.870 0.086 0.000 1.232 34 L CA 0.137 55.012 54.840 0.059 0.000 0.821 34 L CB -0.317 41.770 42.059 0.046 0.000 1.108 34 L HN 0.468 nan 8.230 nan 0.000 0.495 35 D N 0.460 120.910 120.400 0.084 0.000 2.931 35 D HA -0.188 4.452 4.640 0.000 0.000 0.228 35 D C 0.647 177.069 176.300 0.202 0.000 1.180 35 D CA 1.304 55.360 54.000 0.093 0.000 0.784 35 D CB -0.673 40.152 40.800 0.041 0.000 1.093 35 D HN 0.945 nan 8.370 nan 0.000 0.421 36 G N -1.660 107.289 108.800 0.249 0.000 2.652 36 G HA2 0.169 4.129 3.960 0.000 0.000 0.187 36 G HA3 0.169 4.129 3.960 0.000 0.000 0.187 36 G C 1.340 176.392 174.900 0.254 0.000 1.219 36 G CA 0.148 45.480 45.100 0.386 0.000 0.667 36 G HN 0.280 nan 8.290 nan 0.000 0.781 37 L N 1.172 122.468 121.223 0.120 0.000 2.156 37 L HA 0.029 4.369 4.340 0.000 0.000 0.208 37 L C 2.867 179.816 176.870 0.132 0.000 1.095 37 L CA 0.809 55.704 54.840 0.091 0.000 0.770 37 L CB -0.252 41.828 42.059 0.035 0.000 0.914 37 L HN 0.077 nan 8.230 nan 0.000 0.439 38 K N 0.829 121.299 120.400 0.118 0.000 1.978 38 K HA -0.169 4.151 4.320 0.000 0.000 0.214 38 K C 2.015 178.673 176.600 0.098 0.000 1.049 38 K CA 1.534 57.878 56.287 0.094 0.000 0.939 38 K CB -0.513 32.032 32.500 0.075 0.000 0.721 38 K HN 0.367 nan 8.250 nan 0.000 0.441 39 R N 0.303 120.869 120.500 0.111 0.000 2.285 39 R HA -0.065 4.275 4.340 0.000 0.000 0.213 39 R C 1.476 177.757 176.300 -0.032 0.000 1.068 39 R CA 0.802 56.926 56.100 0.040 0.000 1.004 39 R CB -0.293 30.024 30.300 0.027 0.000 0.873 39 R HN 0.415 nan 8.270 nan 0.000 0.467 40 H N -1.175 117.932 119.070 0.062 0.000 2.539 40 H HA 0.156 4.712 4.556 0.000 0.000 0.269 40 H C 1.244 176.603 175.328 0.052 0.000 0.980 40 H CA 0.739 56.816 56.048 0.047 0.000 1.152 40 H CB 1.044 30.822 29.762 0.026 0.000 1.407 40 H HN 0.449 nan 8.280 nan 0.000 0.564 41 G N -0.398 108.480 108.800 0.128 0.000 2.352 41 G HA2 -0.265 3.695 3.960 0.000 0.000 0.204 41 G HA3 -0.265 3.695 3.960 0.000 0.000 0.204 41 G C 0.117 175.072 174.900 0.091 0.000 1.004 41 G CA -0.036 45.124 45.100 0.099 0.000 0.648 41 G HN 0.169 nan 8.290 nan 0.000 0.491 42 V N 1.999 121.974 119.914 0.102 0.000 2.814 42 V HA 0.308 4.428 4.120 0.000 0.000 0.307 42 V C 0.836 176.968 176.094 0.063 0.000 1.089 42 V CA 0.473 62.820 62.300 0.079 0.000 1.212 42 V CB 0.997 32.864 31.823 0.073 0.000 0.912 42 V HN 0.446 nan 8.190 nan 0.000 0.497 43 E N 2.652 122.884 120.200 0.053 0.000 2.344 43 E HA 0.160 4.510 4.350 0.000 0.000 0.270 43 E C 0.234 176.860 176.600 0.044 0.000 1.021 43 E CA -0.099 56.328 56.400 0.044 0.000 0.887 43 E CB 0.380 30.102 29.700 0.038 0.000 0.997 43 E HN 0.709 nan 8.360 nan 0.000 0.429 44 E N 3.408 123.632 120.200 0.040 0.000 2.585 44 E HA -0.190 4.161 4.350 0.000 0.000 0.252 44 E C -0.713 175.909 176.600 0.038 0.000 0.981 44 E CA 0.235 56.657 56.400 0.038 0.000 0.943 44 E CB -0.152 29.568 29.700 0.033 0.000 0.923 44 E HN 0.523 nan 8.360 nan 0.000 0.486 45 N N 3.879 122.604 118.700 0.040 0.000 2.652 45 N HA -0.241 4.499 4.740 0.000 0.000 0.281 45 N C -0.860 174.678 175.510 0.048 0.000 1.084 45 N CA 0.819 53.895 53.050 0.044 0.000 0.775 45 N CB -0.252 38.261 38.487 0.043 0.000 0.923 45 N HN 0.525 nan 8.380 nan 0.000 0.558 46 D N 0.780 121.213 120.400 0.054 0.000 2.562 46 D HA 0.254 4.895 4.640 0.000 0.000 0.246 46 D C -0.669 175.686 176.300 0.092 0.000 1.347 46 D CA 0.020 54.058 54.000 0.063 0.000 0.800 46 D CB 0.532 41.362 40.800 0.051 0.000 1.111 46 D HN 0.380 nan 8.370 nan 0.000 0.508 47 I N 0.680 121.296 120.570 0.077 0.000 2.498 47 I HA 0.366 4.536 4.170 0.000 0.000 0.290 47 I C -0.524 175.622 176.117 0.048 0.000 1.032 47 I CA -0.924 60.412 61.300 0.061 0.000 1.073 47 I CB 2.103 40.109 38.000 0.010 0.000 1.251 47 I HN -0.260 nan 8.210 nan 0.000 0.426 48 D N 5.178 125.597 120.400 0.032 0.000 2.185 48 D HA 0.491 5.131 4.640 0.000 0.000 0.247 48 D C -0.713 175.515 176.300 -0.121 0.000 1.027 48 D CA -0.223 53.784 54.000 0.013 0.000 0.861 48 D CB 3.011 43.902 40.800 0.152 0.000 1.202 48 D HN 0.061 nan 8.370 nan 0.000 0.453 49 V N 1.163 121.020 119.914 -0.094 0.000 2.448 49 V HA 0.630 4.750 4.120 0.000 0.000 0.295 49 V C -0.088 175.880 176.094 -0.209 0.000 1.025 49 V CA -0.834 61.336 62.300 -0.217 0.000 0.859 49 V CB 1.557 33.239 31.823 -0.234 0.000 0.988 49 V HN 0.672 nan 8.190 nan 0.000 0.431 50 A N 4.680 127.328 122.820 -0.287 0.000 2.273 50 A HA 0.697 5.017 4.320 0.000 0.000 0.315 50 A C -1.207 176.239 177.584 -0.230 0.000 1.256 50 A CA -0.469 51.474 52.037 -0.158 0.000 0.851 50 A CB 0.370 19.318 19.000 -0.086 0.000 1.172 50 A HN 0.834 nan 8.150 nan 0.000 0.508 51 W N 2.805 124.116 121.300 0.018 0.000 2.331 51 W HA 0.470 5.131 4.660 0.000 0.000 0.306 51 W C 0.248 176.790 176.519 0.039 0.000 1.162 51 W CA -0.339 57.023 57.345 0.028 0.000 1.232 51 W CB 1.625 31.103 29.460 0.030 0.000 1.235 51 W HN 0.660 nan 8.180 nan 0.000 0.479 52 V N 2.900 122.963 119.914 0.248 0.000 2.715 52 V HA 0.547 4.667 4.120 0.000 0.000 0.310 52 V C -2.041 174.182 176.094 0.215 0.000 1.054 52 V CA -2.752 59.659 62.300 0.186 0.000 0.928 52 V CB 1.873 33.766 31.823 0.116 0.000 1.007 52 V HN 0.278 nan 8.190 nan 0.000 0.437 53 P HA 0.007 nan 4.420 nan 0.000 0.206 53 P C 0.717 178.141 177.300 0.206 0.000 1.142 53 P CA 2.157 65.362 63.100 0.176 0.000 0.946 53 P CB -0.151 31.626 31.700 0.128 0.000 0.777 54 G N -2.986 105.915 108.800 0.169 0.000 2.537 54 G HA2 0.454 4.414 3.960 0.000 0.000 0.323 54 G HA3 0.454 4.414 3.960 0.000 0.000 0.323 54 G C 0.769 175.777 174.900 0.180 0.000 1.207 54 G CA 0.057 45.255 45.100 0.163 0.000 0.976 54 G HN 0.224 nan 8.290 nan 0.000 0.487 55 A N -0.017 122.908 122.820 0.175 0.000 2.076 55 A HA -0.040 4.281 4.320 0.000 0.000 0.220 55 A C 1.877 179.539 177.584 0.130 0.000 1.160 55 A CA 1.481 53.602 52.037 0.140 0.000 0.653 55 A CB -0.490 18.587 19.000 0.128 0.000 0.801 55 A HN 0.680 nan 8.150 nan 0.000 0.455 56 F N 0.742 120.703 119.950 0.018 0.000 2.293 56 F HA -0.074 4.453 4.527 0.000 0.000 0.300 56 F C 1.813 177.624 175.800 0.018 0.000 1.086 56 F CA 1.600 59.604 58.000 0.005 0.000 1.375 56 F CB 0.243 39.238 39.000 -0.009 0.000 1.045 56 F HN 0.245 nan 8.300 nan 0.000 0.516 57 E N 0.106 120.433 120.200 0.213 0.000 2.478 57 E HA 0.009 4.360 4.350 0.000 0.000 0.194 57 E C 2.374 179.008 176.600 0.057 0.000 1.045 57 E CA 0.315 56.802 56.400 0.145 0.000 0.868 57 E CB -0.195 29.598 29.700 0.154 0.000 0.885 57 E HN 0.489 nan 8.360 nan 0.000 0.505 58 I N 2.555 123.145 120.570 0.033 0.000 2.127 58 I HA -0.210 3.960 4.170 0.000 0.000 0.241 58 I C -0.457 175.649 176.117 -0.019 0.000 1.075 58 I CA 1.398 62.701 61.300 0.006 0.000 1.334 58 I CB -1.647 36.358 38.000 0.008 0.000 1.040 58 I HN 0.067 nan 8.210 nan 0.000 0.405 59 P HA -0.231 nan 4.420 nan 0.000 0.216 59 P C 1.896 179.172 177.300 -0.039 0.000 1.157 59 P CA 1.575 64.638 63.100 -0.062 0.000 0.880 59 P CB -0.162 31.461 31.700 -0.129 0.000 0.791 60 L N -0.247 120.959 121.223 -0.029 0.000 1.989 60 L HA -0.117 4.223 4.340 0.000 0.000 0.211 60 L C 2.512 179.386 176.870 0.006 0.000 1.071 60 L CA 1.853 56.690 54.840 -0.004 0.000 0.749 60 L CB -1.368 40.702 42.059 0.019 0.000 0.890 60 L HN -0.155 nan 8.230 nan 0.000 0.431 61 I N -0.570 120.007 120.570 0.011 0.000 2.617 61 I HA -0.140 4.030 4.170 0.000 0.000 0.256 61 I C 2.472 178.587 176.117 -0.003 0.000 1.167 61 I CA 0.802 62.110 61.300 0.013 0.000 1.469 61 I CB -0.603 37.409 38.000 0.020 0.000 1.098 61 I HN 0.352 nan 8.210 nan 0.000 0.436 62 A N 1.196 124.006 122.820 -0.017 0.000 1.972 62 A HA -0.248 4.072 4.320 0.000 0.000 0.219 62 A C 2.386 179.965 177.584 -0.009 0.000 1.169 62 A CA 1.785 53.805 52.037 -0.029 0.000 0.635 62 A CB -0.404 18.579 19.000 -0.030 0.000 0.810 62 A HN 0.387 nan 8.150 nan 0.000 0.446 63 K N 0.138 120.537 120.400 -0.002 0.000 1.980 63 K HA -0.070 4.250 4.320 0.000 0.000 0.208 63 K C 1.323 177.937 176.600 0.023 0.000 1.043 63 K CA 1.338 57.630 56.287 0.007 0.000 0.938 63 K CB -0.241 32.260 32.500 0.001 0.000 0.724 63 K HN 0.282 nan 8.250 nan 0.000 0.438 64 K N 0.330 120.746 120.400 0.025 0.000 2.687 64 K HA -0.064 4.256 4.320 0.000 0.000 0.197 64 K C 1.423 178.060 176.600 0.062 0.000 1.018 64 K CA 0.473 56.782 56.287 0.037 0.000 1.035 64 K CB 0.049 32.568 32.500 0.033 0.000 0.834 64 K HN 0.349 nan 8.250 nan 0.000 0.496 65 M N -1.617 118.030 119.600 0.079 0.000 3.049 65 M HA 0.067 4.547 4.480 0.000 0.000 0.234 65 M C 1.997 178.424 176.300 0.212 0.000 1.632 65 M CA 0.463 55.866 55.300 0.171 0.000 1.259 65 M CB 0.167 32.835 32.600 0.114 0.000 1.199 65 M HN 0.141 nan 8.290 nan 0.000 0.580 66 A N 0.363 123.265 122.820 0.137 0.000 2.119 66 A HA -0.108 4.213 4.320 0.000 0.000 0.217 66 A C 1.534 179.157 177.584 0.066 0.000 1.153 66 A CA 1.452 53.561 52.037 0.121 0.000 0.692 66 A CB -1.198 17.840 19.000 0.063 0.000 0.799 66 A HN 0.640 nan 8.150 nan 0.000 0.458 67 N N -0.542 118.188 118.700 0.050 0.000 2.061 67 N HA -0.116 4.624 4.740 0.000 0.000 0.193 67 N C 0.497 176.017 175.510 0.016 0.000 1.030 67 N CA 1.222 54.288 53.050 0.026 0.000 0.856 67 N CB -0.020 38.481 38.487 0.022 0.000 1.023 67 N HN 0.362 nan 8.380 nan 0.000 0.424 68 S N -0.947 114.762 115.700 0.014 0.000 2.473 68 S HA 0.457 4.927 4.470 0.000 0.000 0.307 68 S C -0.260 174.321 174.600 -0.031 0.000 1.094 68 S CA -0.863 57.331 58.200 -0.009 0.000 1.070 68 S CB 1.501 64.692 63.200 -0.015 0.000 1.019 68 S HN 0.337 nan 8.310 nan 0.000 0.480 69 G N 4.074 112.847 108.800 -0.044 0.000 2.118 69 G HA2 0.081 4.041 3.960 0.000 0.000 0.268 69 G HA3 0.081 4.041 3.960 0.000 0.000 0.268 69 G C 0.606 175.409 174.900 -0.161 0.000 1.006 69 G CA 0.127 45.182 45.100 -0.075 0.000 1.066 69 G HN 0.717 nan 8.290 nan 0.000 0.388 70 K N 1.770 122.001 120.400 -0.281 0.000 2.548 70 K HA 0.092 4.412 4.320 0.000 0.000 0.209 70 K C -0.308 175.790 176.600 -0.837 0.000 1.420 70 K CA 0.455 56.352 56.287 -0.650 0.000 0.985 70 K CB 1.010 32.908 32.500 -1.002 0.000 1.249 70 K HN 0.592 nan 8.250 nan 0.000 0.557 71 Y N 0.477 120.759 120.300 -0.029 0.000 2.581 71 Y HA 0.329 4.879 4.550 0.000 0.000 0.345 71 Y C 0.585 176.460 175.900 -0.043 0.000 1.036 71 Y CA -1.110 56.969 58.100 -0.034 0.000 1.042 71 Y CB 1.255 39.695 38.460 -0.033 0.000 1.289 71 Y HN -0.234 nan 8.280 nan 0.000 0.471 72 D N 0.874 121.337 120.400 0.106 0.000 2.323 72 D HA 0.317 4.957 4.640 0.000 0.000 0.209 72 D C 0.010 176.322 176.300 0.020 0.000 0.973 72 D CA 0.842 54.854 54.000 0.019 0.000 0.874 72 D CB 0.507 41.285 40.800 -0.036 0.000 0.930 72 D HN 0.532 nan 8.370 nan 0.000 0.521 73 A N -0.155 122.696 122.820 0.050 0.000 2.582 73 A HA 0.495 4.815 4.320 0.000 0.000 0.297 73 A C -1.414 176.152 177.584 -0.029 0.000 1.059 73 A CA -0.584 51.458 52.037 0.007 0.000 0.705 73 A CB 1.370 20.361 19.000 -0.015 0.000 1.279 73 A HN -0.112 nan 8.150 nan 0.000 0.404 74 V N 2.884 122.764 119.914 -0.056 0.000 2.495 74 V HA 0.500 4.620 4.120 0.000 0.000 0.298 74 V C -0.326 175.702 176.094 -0.111 0.000 1.031 74 V CA -0.317 61.905 62.300 -0.129 0.000 0.871 74 V CB 1.535 33.291 31.823 -0.112 0.000 0.988 74 V HN 0.699 nan 8.190 nan 0.000 0.432 75 I N 4.131 124.611 120.570 -0.149 0.000 2.377 75 I HA 0.458 4.628 4.170 0.000 0.000 0.293 75 I C 0.282 176.314 176.117 -0.141 0.000 0.987 75 I CA -0.343 60.879 61.300 -0.129 0.000 1.185 75 I CB 2.072 39.989 38.000 -0.139 0.000 1.341 75 I HN 0.666 nan 8.210 nan 0.000 0.455 76 T N 4.510 118.994 114.554 -0.117 0.000 2.756 76 T HA 0.683 5.033 4.350 0.000 0.000 0.290 76 T C -0.642 173.956 174.700 -0.170 0.000 0.985 76 T CA -0.681 61.346 62.100 -0.121 0.000 0.955 76 T CB 1.128 69.967 68.868 -0.048 0.000 0.930 76 T HN 0.156 nan 8.240 nan 0.000 0.451 77 L N 2.736 123.857 121.223 -0.169 0.000 2.342 77 L HA 0.979 5.319 4.340 0.000 0.000 0.271 77 L C 0.590 177.395 176.870 -0.107 0.000 1.008 77 L CA 0.079 54.823 54.840 -0.160 0.000 0.818 77 L CB 1.754 43.717 42.059 -0.160 0.000 1.296 77 L HN 1.198 nan 8.230 nan 0.000 0.427 78 G N 0.399 109.156 108.800 -0.073 0.000 2.356 78 G HA2 0.549 4.509 3.960 0.000 0.000 0.294 78 G HA3 0.549 4.509 3.960 0.000 0.000 0.294 78 G C -1.670 173.250 174.900 0.034 0.000 1.423 78 G CA -0.443 44.666 45.100 0.014 0.000 0.806 78 G HN 0.455 nan 8.290 nan 0.000 0.527 79 T N -0.524 114.099 114.554 0.115 0.000 2.933 79 T HA 0.653 5.003 4.350 0.000 0.000 0.305 79 T C -1.103 173.727 174.700 0.217 0.000 1.092 79 T CA -0.418 61.763 62.100 0.136 0.000 1.008 79 T CB 1.990 70.939 68.868 0.135 0.000 1.102 79 T HN 0.894 nan 8.240 nan 0.000 0.469 80 V N 3.953 123.995 119.914 0.213 0.000 2.623 80 V HA 0.579 4.699 4.120 0.000 0.000 0.304 80 V C -0.777 175.563 176.094 0.410 0.000 1.054 80 V CA -0.754 61.715 62.300 0.281 0.000 0.882 80 V CB 1.678 33.571 31.823 0.116 0.000 1.002 80 V HN 0.782 nan 8.190 nan 0.000 0.424 81 I N 3.731 124.563 120.570 0.437 0.000 2.474 81 I HA 0.540 4.710 4.170 0.000 0.000 0.294 81 I C 0.384 176.645 176.117 0.239 0.000 1.005 81 I CA -0.940 60.551 61.300 0.318 0.000 1.113 81 I CB 1.784 39.892 38.000 0.179 0.000 1.289 81 I HN 0.437 nan 8.210 nan 0.000 0.436 82 R N 2.969 123.323 120.500 -0.243 0.000 2.523 82 R HA 0.112 4.452 4.340 0.000 0.000 0.281 82 R C 0.183 176.431 176.300 -0.087 0.000 0.969 82 R CA 0.267 56.072 56.100 -0.493 0.000 1.093 82 R CB 0.386 30.343 30.300 -0.571 0.000 0.917 82 R HN 0.950 nan 8.270 nan 0.000 0.408 83 G N 0.588 109.395 108.800 0.011 0.000 2.971 83 G HA2 0.449 4.409 3.960 0.000 0.000 0.235 83 G HA3 0.449 4.409 3.960 0.000 0.000 0.235 83 G C 0.337 175.254 174.900 0.028 0.000 1.351 83 G CA 0.215 45.351 45.100 0.060 0.000 1.039 83 G HN 0.547 nan 8.290 nan 0.000 0.563 84 A N -1.132 121.713 122.820 0.042 0.000 2.021 84 A HA 0.314 4.634 4.320 0.000 0.000 0.216 84 A C 1.652 179.267 177.584 0.051 0.000 1.163 84 A CA 1.822 53.878 52.037 0.031 0.000 0.676 84 A CB -0.783 18.232 19.000 0.025 0.000 0.818 84 A HN 1.023 nan 8.150 nan 0.000 0.453 85 T N -3.486 111.119 114.554 0.086 0.000 2.912 85 T HA 0.372 4.722 4.350 0.000 0.000 0.280 85 T C 0.897 175.697 174.700 0.165 0.000 0.989 85 T CA 0.334 62.507 62.100 0.122 0.000 0.995 85 T CB 1.081 70.033 68.868 0.139 0.000 1.077 85 T HN 0.317 nan 8.240 nan 0.000 0.531 86 T N -2.316 112.350 114.554 0.186 0.000 3.215 86 T HA -0.001 4.349 4.350 0.000 0.000 0.254 86 T C 1.445 176.268 174.700 0.205 0.000 1.149 86 T CA 0.728 62.916 62.100 0.146 0.000 1.042 86 T CB -0.932 68.004 68.868 0.114 0.000 0.966 86 T HN 0.879 nan 8.240 nan 0.000 0.534 87 H N 0.490 119.705 119.070 0.240 0.000 2.390 87 H HA -0.186 4.370 4.556 0.000 0.000 0.298 87 H C 1.811 177.262 175.328 0.205 0.000 1.106 87 H CA 1.982 58.196 56.048 0.277 0.000 1.297 87 H CB -0.584 29.269 29.762 0.152 0.000 1.375 87 H HN 0.577 nan 8.280 nan 0.000 0.509 88 Y N 1.002 121.359 120.300 0.094 0.000 2.241 88 Y HA -0.259 4.291 4.550 0.000 0.000 0.286 88 Y C 1.669 177.526 175.900 -0.072 0.000 1.166 88 Y CA 1.967 60.084 58.100 0.028 0.000 1.203 88 Y CB -0.158 38.338 38.460 0.060 0.000 0.977 88 Y HN 0.335 nan 8.280 nan 0.000 0.529 89 D N -0.655 119.664 120.400 -0.135 0.000 2.103 89 D HA -0.172 4.468 4.640 0.000 0.000 0.199 89 D C 1.902 177.985 176.300 -0.361 0.000 0.978 89 D CA 1.637 55.444 54.000 -0.322 0.000 0.829 89 D CB -0.727 39.833 40.800 -0.400 0.000 0.981 89 D HN 0.463 nan 8.370 nan 0.000 0.464 90 Y N 1.014 121.256 120.300 -0.097 0.000 2.333 90 Y HA -0.104 4.446 4.550 0.000 0.000 0.290 90 Y C 2.467 178.336 175.900 -0.052 0.000 1.144 90 Y CA 0.200 58.259 58.100 -0.068 0.000 1.228 90 Y CB -0.768 37.661 38.460 -0.052 0.000 0.985 90 Y HN -0.169 nan 8.280 nan 0.000 0.542 91 V N -1.463 118.432 119.914 -0.033 0.000 2.239 91 V HA -0.284 3.836 4.120 0.000 0.000 0.242 91 V C 2.426 178.483 176.094 -0.062 0.000 1.038 91 V CA 1.587 63.905 62.300 0.030 0.000 1.002 91 V CB -1.041 30.727 31.823 -0.091 0.000 0.641 91 V HN 0.501 nan 8.190 nan 0.000 0.449 92 C N 0.308 119.478 119.300 -0.217 0.000 2.367 92 C HA -0.266 4.194 4.460 0.000 0.000 0.276 92 C C 2.744 177.658 174.990 -0.127 0.000 1.195 92 C CA 1.978 60.876 59.018 -0.200 0.000 1.756 92 C CB -1.721 25.779 27.740 -0.399 0.000 2.046 92 C HN 0.769 nan 8.230 nan 0.000 0.453 93 N N 0.398 119.014 118.700 -0.141 0.000 2.011 93 N HA -0.211 4.529 4.740 0.000 0.000 0.199 93 N C 1.597 177.030 175.510 -0.127 0.000 1.047 93 N CA 1.707 54.688 53.050 -0.116 0.000 0.863 93 N CB -0.215 38.226 38.487 -0.076 0.000 1.056 93 N HN 0.516 nan 8.380 nan 0.000 0.427 94 E N 0.372 120.506 120.200 -0.110 0.000 2.204 94 E HA -0.091 4.259 4.350 0.000 0.000 0.195 94 E C 2.209 178.661 176.600 -0.247 0.000 0.990 94 E CA 0.392 56.681 56.400 -0.185 0.000 0.821 94 E CB -0.213 29.341 29.700 -0.244 0.000 0.750 94 E HN 0.327 nan 8.360 nan 0.000 0.477 95 V N 1.651 121.451 119.914 -0.189 0.000 2.244 95 V HA -0.244 3.876 4.120 0.000 0.000 0.244 95 V C 2.480 178.505 176.094 -0.114 0.000 1.042 95 V CA 1.949 64.190 62.300 -0.098 0.000 1.006 95 V CB -0.945 30.913 31.823 0.059 0.000 0.641 95 V HN 0.259 nan 8.190 nan 0.000 0.446 96 A N -0.362 122.302 122.820 -0.261 0.000 1.902 96 A HA -0.284 4.036 4.320 0.000 0.000 0.217 96 A C 2.333 179.658 177.584 -0.432 0.000 1.181 96 A CA 2.307 53.905 52.037 -0.731 0.000 0.623 96 A CB -0.535 17.998 19.000 -0.777 0.000 0.818 96 A HN 0.537 nan 8.150 nan 0.000 0.443 97 K N -0.737 119.500 120.400 -0.271 0.000 2.032 97 K HA -0.118 4.202 4.320 0.000 0.000 0.209 97 K C 2.061 178.562 176.600 -0.165 0.000 1.048 97 K CA 1.504 57.676 56.287 -0.191 0.000 0.927 97 K CB -0.538 31.875 32.500 -0.144 0.000 0.712 97 K HN 0.390 nan 8.250 nan 0.000 0.441 98 G N 0.399 109.098 108.800 -0.167 0.000 2.434 98 G HA2 -0.207 3.753 3.960 0.000 0.000 0.214 98 G HA3 -0.207 3.753 3.960 0.000 0.000 0.214 98 G C 1.490 176.330 174.900 -0.100 0.000 1.202 98 G CA 0.920 45.941 45.100 -0.132 0.000 0.788 98 G HN 0.199 nan 8.290 nan 0.000 0.539 99 V N 1.598 121.460 119.914 -0.087 0.000 2.380 99 V HA -0.161 3.959 4.120 0.000 0.000 0.251 99 V C 3.205 179.264 176.094 -0.059 0.000 1.063 99 V CA 2.171 64.454 62.300 -0.029 0.000 1.055 99 V CB -0.824 31.063 31.823 0.106 0.000 0.657 99 V HN 0.522 nan 8.190 nan 0.000 0.455 100 A N -0.535 122.206 122.820 -0.131 0.000 1.835 100 A HA -0.120 4.200 4.320 0.000 0.000 0.213 100 A C 2.474 180.010 177.584 -0.080 0.000 1.210 100 A CA 1.686 53.653 52.037 -0.117 0.000 0.605 100 A CB -0.854 18.040 19.000 -0.177 0.000 0.860 100 A HN 0.459 nan 8.150 nan 0.000 0.447 101 S N -0.244 115.403 115.700 -0.089 0.000 2.374 101 S HA -0.120 4.350 4.470 0.000 0.000 0.227 101 S C 0.927 175.498 174.600 -0.047 0.000 1.037 101 S CA 1.358 59.519 58.200 -0.064 0.000 1.024 101 S CB -0.339 62.820 63.200 -0.068 0.000 0.861 101 S HN 0.301 nan 8.310 nan 0.000 0.456 102 L N 1.286 122.479 121.223 -0.049 0.000 2.968 102 L HA 0.334 4.674 4.340 0.000 0.000 0.235 102 L C 1.231 178.086 176.870 -0.025 0.000 1.323 102 L CA 0.182 55.001 54.840 -0.034 0.000 1.159 102 L CB 0.184 42.221 42.059 -0.036 0.000 1.523 102 L HN 0.147 nan 8.230 nan 0.000 0.468 103 S N -1.632 114.054 115.700 -0.024 0.000 2.687 103 S HA 0.292 4.762 4.470 0.000 0.000 0.247 103 S C 1.364 175.958 174.600 -0.010 0.000 1.050 103 S CA -0.110 58.082 58.200 -0.014 0.000 1.063 103 S CB 0.305 63.498 63.200 -0.012 0.000 1.039 103 S HN 0.406 nan 8.310 nan 0.000 0.580 104 L N 0.694 121.910 121.223 -0.013 0.000 2.357 104 L HA 0.278 4.618 4.340 0.000 0.000 0.211 104 L C 2.488 179.356 176.870 -0.003 0.000 1.075 104 L CA 0.421 55.258 54.840 -0.006 0.000 0.830 104 L CB -0.272 41.782 42.059 -0.010 0.000 0.996 104 L HN 0.242 nan 8.230 nan 0.000 0.467 105 Q N -0.664 119.131 119.800 -0.007 0.000 2.119 105 Q HA -0.195 4.145 4.340 0.000 0.000 0.201 105 Q C 2.228 178.227 176.000 -0.001 0.000 0.972 105 Q CA 2.059 57.860 55.803 -0.004 0.000 0.847 105 Q CB -0.104 28.630 28.738 -0.008 0.000 0.903 105 Q HN 0.383 nan 8.270 nan 0.000 0.433 106 T N -0.750 113.803 114.554 -0.001 0.000 2.809 106 T HA -0.133 4.217 4.350 0.000 0.000 0.260 106 T C 0.659 175.360 174.700 0.002 0.000 1.039 106 T CA 1.531 63.632 62.100 0.002 0.000 1.141 106 T CB -0.036 68.834 68.868 0.004 0.000 0.869 106 T HN 0.414 nan 8.240 nan 0.000 0.437 107 D N -1.180 119.221 120.400 0.000 0.000 2.839 107 D HA -0.125 4.515 4.640 0.000 0.000 0.194 107 D C -0.371 175.922 176.300 -0.011 0.000 0.988 107 D CA 0.553 54.552 54.000 -0.002 0.000 1.009 107 D CB -1.773 39.030 40.800 0.004 0.000 1.067 107 D HN 0.554 nan 8.370 nan 0.000 0.444 108 I N 0.930 121.496 120.570 -0.006 0.000 2.331 108 I HA 0.301 4.471 4.170 0.000 0.000 0.292 108 I C -1.900 174.214 176.117 -0.005 0.000 0.998 108 I CA -1.948 59.348 61.300 -0.006 0.000 1.267 108 I CB 1.450 39.456 38.000 0.011 0.000 1.386 108 I HN -0.200 nan 8.210 nan 0.000 0.476 109 P HA -0.050 nan 4.420 nan 0.000 0.256 109 P C -0.900 176.396 177.300 -0.007 0.000 1.173 109 P CA 0.427 63.522 63.100 -0.009 0.000 0.768 109 P CB 0.172 31.864 31.700 -0.013 0.000 0.758 110 V N 6.970 126.883 119.914 -0.002 0.000 2.304 110 V HA 0.213 4.333 4.120 0.000 0.000 0.278 110 V C 0.424 176.530 176.094 0.020 0.000 1.018 110 V CA -0.702 61.598 62.300 -0.001 0.000 0.814 110 V CB 1.029 32.853 31.823 0.002 0.000 1.021 110 V HN 0.319 nan 8.190 nan 0.000 0.440 111 I N 4.885 125.458 120.570 0.006 0.000 2.471 111 I HA 0.206 4.376 4.170 0.000 0.000 0.286 111 I C -0.092 176.063 176.117 0.063 0.000 1.079 111 I CA 0.020 61.334 61.300 0.023 0.000 1.398 111 I CB 0.499 38.484 38.000 -0.025 0.000 1.403 111 I HN 0.547 nan 8.210 nan 0.000 0.530 112 F N 6.496 126.417 119.950 -0.049 0.000 2.375 112 F HA 0.600 5.127 4.527 0.000 0.000 0.362 112 F C 0.785 176.561 175.800 -0.040 0.000 1.129 112 F CA -0.655 57.316 58.000 -0.047 0.000 1.154 112 F CB 0.532 39.507 39.000 -0.043 0.000 1.205 112 F HN 0.451 nan 8.300 nan 0.000 0.513 113 G N 6.142 114.606 108.800 -0.559 0.000 5.001 113 G HA2 0.464 4.424 3.960 0.000 0.000 0.304 113 G HA3 0.464 4.424 3.960 0.000 0.000 0.304 113 G C -1.552 173.007 174.900 -0.568 0.000 1.400 113 G CA -0.309 44.494 45.100 -0.495 0.000 1.029 113 G HN 0.468 nan 8.290 nan 0.000 0.584 114 V N 2.000 121.309 119.914 -1.010 0.000 2.347 114 V HA 0.344 4.465 4.120 0.000 0.000 0.280 114 V C 0.437 176.344 176.094 -0.312 0.000 1.021 114 V CA -0.747 61.218 62.300 -0.559 0.000 0.847 114 V CB 1.546 33.115 31.823 -0.424 0.000 0.990 114 V HN 0.367 nan 8.190 nan 0.000 0.444 115 L N 5.102 126.252 121.223 -0.122 0.000 2.455 115 L HA 0.313 4.653 4.340 0.000 0.000 0.272 115 L C 0.612 177.522 176.870 0.066 0.000 1.174 115 L CA 0.297 55.129 54.840 -0.013 0.000 0.869 115 L CB 1.030 43.104 42.059 0.025 0.000 1.130 115 L HN 0.842 nan 8.230 nan 0.000 0.474 116 T N -1.051 113.569 114.554 0.111 0.000 3.064 116 T HA 0.429 4.779 4.350 0.000 0.000 0.367 116 T C -0.120 174.731 174.700 0.251 0.000 1.202 116 T CA -0.783 61.433 62.100 0.194 0.000 1.133 116 T CB 0.862 69.824 68.868 0.157 0.000 1.074 116 T HN 0.639 nan 8.240 nan 0.000 0.519 117 T N -0.243 114.465 114.554 0.258 0.000 2.927 117 T HA 0.599 4.949 4.350 0.000 0.000 0.286 117 T C 0.467 175.209 174.700 0.069 0.000 1.040 117 T CA -0.840 61.350 62.100 0.151 0.000 1.010 117 T CB 2.067 70.996 68.868 0.102 0.000 1.177 117 T HN 0.240 nan 8.240 nan 0.000 0.546 118 E N 0.291 120.488 120.200 -0.006 0.000 2.290 118 E HA 0.168 4.518 4.350 0.000 0.000 0.197 118 E C 0.311 176.879 176.600 -0.054 0.000 0.948 118 E CA 0.626 56.971 56.400 -0.093 0.000 0.895 118 E CB 0.334 29.989 29.700 -0.075 0.000 0.865 118 E HN 0.721 nan 8.360 nan 0.000 0.486 119 T N 0.963 115.510 114.554 -0.011 0.000 2.912 119 T HA 0.407 4.757 4.350 0.000 0.000 0.288 119 T C 1.490 176.199 174.700 0.016 0.000 1.030 119 T CA -0.598 61.500 62.100 -0.004 0.000 1.020 119 T CB 1.746 70.612 68.868 -0.003 0.000 1.056 119 T HN -0.112 nan 8.240 nan 0.000 0.480 120 I N 0.705 121.279 120.570 0.006 0.000 2.454 120 I HA -0.124 4.046 4.170 0.000 0.000 0.254 120 I C 2.516 178.646 176.117 0.022 0.000 1.156 120 I CA 1.377 62.682 61.300 0.008 0.000 1.433 120 I CB -0.122 37.857 38.000 -0.035 0.000 1.082 120 I HN 0.792 nan 8.210 nan 0.000 0.432 121 E N 0.766 120.975 120.200 0.014 0.000 2.274 121 E HA -0.196 4.154 4.350 0.000 0.000 0.194 121 E C 2.067 178.685 176.600 0.031 0.000 0.996 121 E CA 0.654 57.067 56.400 0.022 0.000 0.840 121 E CB 0.199 29.906 29.700 0.011 0.000 0.772 121 E HN 0.549 nan 8.360 nan 0.000 0.491 122 Q N -0.503 119.316 119.800 0.032 0.000 2.212 122 Q HA 0.011 4.351 4.340 0.000 0.000 0.199 122 Q C 2.073 178.103 176.000 0.050 0.000 0.950 122 Q CA 0.785 56.611 55.803 0.038 0.000 0.863 122 Q CB 0.183 28.942 28.738 0.035 0.000 0.944 122 Q HN 0.256 nan 8.270 nan 0.000 0.465 123 A N 1.256 124.113 122.820 0.061 0.000 1.873 123 A HA -0.148 4.172 4.320 0.000 0.000 0.215 123 A C 2.014 179.642 177.584 0.074 0.000 1.186 123 A CA 1.002 53.084 52.037 0.074 0.000 0.616 123 A CB -0.591 18.463 19.000 0.090 0.000 0.823 123 A HN 0.270 nan 8.150 nan 0.000 0.442 124 I N -0.561 120.058 120.570 0.082 0.000 2.286 124 I HA -0.256 3.915 4.170 0.000 0.000 0.248 124 I C 2.486 178.636 176.117 0.056 0.000 1.115 124 I CA 1.699 63.049 61.300 0.084 0.000 1.392 124 I CB -0.394 37.665 38.000 0.099 0.000 1.065 124 I HN 0.508 nan 8.210 nan 0.000 0.418 125 E N 1.240 121.468 120.200 0.047 0.000 2.160 125 E HA -0.193 4.157 4.350 0.000 0.000 0.195 125 E C 1.655 178.276 176.600 0.034 0.000 0.991 125 E CA 1.101 57.523 56.400 0.036 0.000 0.810 125 E CB 0.176 29.896 29.700 0.033 0.000 0.742 125 E HN 0.422 nan 8.360 nan 0.000 0.466 126 R N -1.248 119.276 120.500 0.038 0.000 2.546 126 R HA 0.286 4.626 4.340 0.000 0.000 0.320 126 R C 0.152 176.472 176.300 0.033 0.000 1.021 126 R CA 0.299 56.420 56.100 0.035 0.000 1.088 126 R CB 1.284 31.605 30.300 0.034 0.000 1.278 126 R HN -0.059 nan 8.270 nan 0.000 0.557 127 A N 0.326 123.167 122.820 0.035 0.000 2.701 127 A HA 0.498 4.818 4.320 0.000 0.000 0.297 127 A C 0.946 178.541 177.584 0.019 0.000 1.197 127 A CA 0.121 52.176 52.037 0.030 0.000 0.963 127 A CB 0.297 19.321 19.000 0.040 0.000 1.175 127 A HN 0.329 nan 8.150 nan 0.000 0.531 128 G N -1.327 107.483 108.800 0.016 0.000 2.183 128 G HA2 -0.123 3.837 3.960 0.000 0.000 0.168 128 G HA3 -0.123 3.837 3.960 0.000 0.000 0.168 128 G C 0.319 175.221 174.900 0.003 0.000 1.008 128 G CA 0.189 45.290 45.100 0.001 0.000 0.677 128 G HN 0.575 nan 8.290 nan 0.000 0.498 129 T N -0.177 114.386 114.554 0.014 0.000 2.864 129 T HA 0.478 4.828 4.350 0.000 0.000 0.276 129 T C 1.540 176.248 174.700 0.013 0.000 1.006 129 T CA 0.088 62.197 62.100 0.014 0.000 0.970 129 T CB 0.991 69.873 68.868 0.023 0.000 1.420 129 T HN 0.099 nan 8.240 nan 0.000 0.601 130 K N 0.433 120.841 120.400 0.013 0.000 2.229 130 K HA -0.317 4.003 4.320 0.000 0.000 0.213 130 K C 1.919 178.528 176.600 0.016 0.000 1.038 130 K CA 1.991 58.286 56.287 0.013 0.000 0.936 130 K CB -0.483 32.026 32.500 0.015 0.000 0.771 130 K HN 0.575 nan 8.250 nan 0.000 0.480 131 A N 0.293 123.126 122.820 0.021 0.000 2.275 131 A HA 0.313 4.633 4.320 0.000 0.000 0.212 131 A C 0.852 178.454 177.584 0.030 0.000 1.201 131 A CA 0.978 53.030 52.037 0.025 0.000 0.843 131 A CB 0.008 19.025 19.000 0.028 0.000 0.873 131 A HN 0.534 nan 8.150 nan 0.000 0.492 132 G N -0.268 108.546 108.800 0.024 0.000 2.627 132 G HA2 -0.143 3.817 3.960 0.000 0.000 0.214 132 G HA3 -0.143 3.817 3.960 0.000 0.000 0.214 132 G C -0.579 174.342 174.900 0.035 0.000 1.331 132 G CA -0.163 44.952 45.100 0.024 0.000 0.891 132 G HN 0.645 nan 8.290 nan 0.000 0.539 133 N N 0.340 119.073 118.700 0.054 0.000 2.501 133 N HA 0.315 5.055 4.740 0.000 0.000 0.245 133 N C 0.868 176.436 175.510 0.096 0.000 0.974 133 N CA -0.382 52.708 53.050 0.066 0.000 0.941 133 N CB 1.323 39.846 38.487 0.060 0.000 1.122 133 N HN 0.684 nan 8.380 nan 0.000 0.507 134 K N 1.901 122.331 120.400 0.049 0.000 2.589 134 K HA 0.045 4.365 4.320 0.000 0.000 0.192 134 K C 1.249 177.846 176.600 -0.005 0.000 1.029 134 K CA 0.565 56.865 56.287 0.021 0.000 1.031 134 K CB 0.021 32.517 32.500 -0.007 0.000 0.821 134 K HN 0.660 nan 8.250 nan 0.000 0.502 135 G N -0.338 108.476 108.800 0.023 0.000 2.490 135 G HA2 -0.222 3.738 3.960 0.000 0.000 0.211 135 G HA3 -0.222 3.738 3.960 0.000 0.000 0.211 135 G C 1.161 176.077 174.900 0.027 0.000 1.159 135 G CA 0.010 45.110 45.100 -0.001 0.000 0.819 135 G HN 0.426 nan 8.290 nan 0.000 0.539 136 Y N 1.501 121.783 120.300 -0.031 0.000 2.352 136 Y HA 0.024 4.575 4.550 0.000 0.000 0.292 136 Y C 2.449 178.329 175.900 -0.033 0.000 1.136 136 Y CA 1.907 59.996 58.100 -0.019 0.000 1.227 136 Y CB 0.149 38.613 38.460 0.006 0.000 0.991 136 Y HN 0.317 nan 8.280 nan 0.000 0.545 137 E N -0.478 119.678 120.200 -0.073 0.000 2.158 137 E HA -0.111 4.239 4.350 0.000 0.000 0.191 137 E C 2.177 178.671 176.600 -0.177 0.000 0.982 137 E CA 1.108 57.416 56.400 -0.153 0.000 0.823 137 E CB -0.084 29.613 29.700 -0.006 0.000 0.766 137 E HN 0.564 nan 8.360 nan 0.000 0.468 138 S N 0.473 116.094 115.700 -0.131 0.000 2.522 138 S HA 0.101 4.571 4.470 0.000 0.000 0.227 138 S C 1.972 176.482 174.600 -0.151 0.000 0.986 138 S CA 0.496 58.622 58.200 -0.123 0.000 0.929 138 S CB 0.284 63.416 63.200 -0.112 0.000 0.769 138 S HN 0.235 nan 8.310 nan 0.000 0.529 139 A N 1.657 124.354 122.820 -0.205 0.000 1.878 139 A HA 0.233 4.554 4.320 0.000 0.000 0.213 139 A C 2.286 179.693 177.584 -0.295 0.000 1.192 139 A CA 1.013 52.919 52.037 -0.219 0.000 0.619 139 A CB -1.001 17.873 19.000 -0.209 0.000 0.837 139 A HN 0.365 nan 8.150 nan 0.000 0.446 140 V N 0.260 119.907 119.914 -0.445 0.000 2.324 140 V HA -0.312 3.808 4.120 0.000 0.000 0.250 140 V C 3.066 179.012 176.094 -0.247 0.000 1.060 140 V CA 2.118 64.136 62.300 -0.471 0.000 1.042 140 V CB -1.143 30.384 31.823 -0.494 0.000 0.650 140 V HN 0.608 nan 8.190 nan 0.000 0.450 141 A N -0.297 122.415 122.820 -0.179 0.000 1.902 141 A HA -0.126 4.194 4.320 0.000 0.000 0.217 141 A C 2.426 179.969 177.584 -0.069 0.000 1.181 141 A CA 2.108 54.088 52.037 -0.095 0.000 0.623 141 A CB -0.774 18.184 19.000 -0.070 0.000 0.818 141 A HN 0.595 nan 8.150 nan 0.000 0.443 142 A N -0.016 122.751 122.820 -0.087 0.000 1.902 142 A HA -0.097 4.223 4.320 0.000 0.000 0.217 142 A C 2.134 179.702 177.584 -0.026 0.000 1.181 142 A CA 1.562 53.564 52.037 -0.058 0.000 0.623 142 A CB -0.598 18.357 19.000 -0.076 0.000 0.818 142 A HN 0.508 nan 8.150 nan 0.000 0.443 143 I N -0.757 119.790 120.570 -0.037 0.000 2.179 143 I HA -0.250 3.920 4.170 0.000 0.000 0.242 143 I C 2.613 178.813 176.117 0.139 0.000 1.088 143 I CA 1.813 63.145 61.300 0.054 0.000 1.357 143 I CB -0.389 37.615 38.000 0.006 0.000 1.051 143 I HN 0.554 nan 8.210 nan 0.000 0.409 144 E N 0.909 121.139 120.200 0.051 0.000 2.077 144 E HA -0.247 4.103 4.350 0.000 0.000 0.193 144 E C 2.371 179.030 176.600 0.099 0.000 0.989 144 E CA 1.304 57.749 56.400 0.076 0.000 0.800 144 E CB 0.100 29.809 29.700 0.014 0.000 0.746 144 E HN 0.272 nan 8.360 nan 0.000 0.452 145 M N 0.375 120.006 119.600 0.052 0.000 2.175 145 M HA -0.082 4.399 4.480 0.000 0.000 0.264 145 M C 2.411 178.725 176.300 0.024 0.000 1.063 145 M CA 1.354 56.676 55.300 0.037 0.000 1.119 145 M CB -1.053 31.556 32.600 0.014 0.000 1.377 145 M HN 0.237 nan 8.290 nan 0.000 0.415 146 A N -0.781 122.051 122.820 0.020 0.000 1.883 146 A HA -0.197 4.123 4.320 0.000 0.000 0.217 146 A C 1.727 179.261 177.584 -0.083 0.000 1.186 146 A CA 1.736 53.747 52.037 -0.042 0.000 0.624 146 A CB -1.251 17.715 19.000 -0.057 0.000 0.822 146 A HN 0.561 nan 8.150 nan 0.000 0.444 147 H N -1.046 118.023 119.070 -0.001 0.000 2.562 147 H HA 0.243 4.799 4.556 0.000 0.000 0.272 147 H C 1.219 176.547 175.328 -0.000 0.000 1.019 147 H CA 0.500 56.553 56.048 0.008 0.000 1.160 147 H CB -0.026 29.784 29.762 0.081 0.000 1.334 147 H HN 0.351 nan 8.280 nan 0.000 0.611 148 L N -0.802 120.456 121.223 0.057 0.000 2.664 148 L HA 0.139 4.479 4.340 0.000 0.000 0.233 148 L C 0.371 177.138 176.870 -0.173 0.000 1.113 148 L CA 0.044 54.889 54.840 0.008 0.000 0.896 148 L CB 0.457 42.566 42.059 0.085 0.000 1.163 148 L HN -0.031 nan 8.230 nan 0.000 0.497 149 S N 1.293 116.875 115.700 -0.197 0.000 2.962 149 S HA -0.000 4.470 4.470 0.000 0.000 0.320 149 S C 0.982 175.334 174.600 -0.413 0.000 1.186 149 S CA 0.409 58.404 58.200 -0.342 0.000 1.180 149 S CB 0.139 63.200 63.200 -0.231 0.000 1.491 149 S HN 0.306 nan 8.310 nan 0.000 0.556 150 K N 1.217 121.209 120.400 -0.679 0.000 2.620 150 K HA 0.069 4.389 4.320 0.000 0.000 0.208 150 K C -0.175 175.990 176.600 -0.725 0.000 1.582 150 K CA -0.234 55.730 56.287 -0.540 0.000 1.083 150 K CB 0.272 32.510 32.500 -0.437 0.000 1.420 150 K HN 0.696 nan 8.250 nan 0.000 0.582 151 H N -1.045 117.283 119.070 -1.237 0.000 1.452 151 H HA -0.237 4.319 4.556 0.000 0.000 0.090 151 H C -0.928 173.365 175.328 -1.725 0.000 1.982 151 H CA 1.704 56.812 56.048 -1.567 0.000 1.901 151 H CB -1.087 28.274 29.762 -0.667 0.000 2.257 151 H HN 0.265 nan 8.280 nan 0.000 0.961 152 W N -0.804 120.434 121.300 -0.104 0.000 3.033 152 W HA 0.731 5.391 4.660 0.000 0.000 0.336 152 W C -0.342 176.211 176.519 0.057 0.000 1.173 152 W CA -0.085 57.141 57.345 -0.199 0.000 1.185 152 W CB 1.641 30.959 29.460 -0.238 0.000 1.425 152 W HN 0.825 nan 8.180 nan 0.000 0.536 153 A N 0.000 123.098 122.820 0.463 0.000 2.254 153 A HA 0.000 4.320 4.320 0.000 0.000 0.244 153 A CA 0.000 52.222 52.037 0.308 0.000 0.836 153 A CB 0.000 19.149 19.000 0.248 0.000 0.831 153 A HN 0.000 nan 8.150 nan 0.000 0.486