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 3if0_1_X DATA FIRST_RESID 1 DATA SEQUENCE MNLRIPWKEV YYLGYNMGNY IKISEPELLF VLRNKPQIKD RLKLDEKTII DATA SEQUENCE KEGVKKYKNF WEIYYTVKDL ILRGYRVRFD GFFIELYEKG IIPGTIEQDY DATA SEQUENCE LVYPVSGEIR MTWGELLDIY NKAIARKSKF MLAIVDSEGD VTYYEFRKL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.352 176.300 0.087 0.000 1.140 1 M CA 0.000 55.344 55.300 0.074 0.000 0.988 1 M CB 0.000 32.647 32.600 0.078 0.000 1.302 2 N N 2.164 120.870 118.700 0.010 0.000 2.444 2 N HA 0.657 5.398 4.740 0.002 0.000 0.262 2 N C -0.894 174.644 175.510 0.048 0.000 0.974 2 N CA -0.035 53.015 53.050 -0.001 0.000 0.933 2 N CB 1.262 39.491 38.487 -0.430 0.000 1.137 2 N HN 0.248 nan 8.380 nan 0.000 0.498 3 L N 2.399 123.716 121.223 0.157 0.000 2.282 3 L HA 0.495 4.836 4.340 0.002 0.000 0.288 3 L C 0.503 177.463 176.870 0.149 0.000 1.033 3 L CA -0.995 53.921 54.840 0.126 0.000 0.807 3 L CB 1.125 43.264 42.059 0.133 0.000 1.209 3 L HN 0.141 nan 8.230 nan 0.000 0.423 4 R N 4.961 125.524 120.500 0.104 0.000 3.701 4 R HA 0.466 4.807 4.340 0.002 0.000 0.210 4 R C -0.695 175.647 176.300 0.070 0.000 1.598 4 R CA 0.027 56.185 56.100 0.098 0.000 1.427 4 R CB -0.211 30.129 30.300 0.067 0.000 1.339 4 R HN 0.623 nan 8.270 nan 0.000 0.720 5 I N 1.293 121.908 120.570 0.075 0.000 2.692 5 I HA 0.347 4.518 4.170 0.002 0.000 0.293 5 I C -2.558 173.593 176.117 0.056 0.000 1.200 5 I CA -2.496 58.837 61.300 0.055 0.000 1.036 5 I CB 3.322 41.356 38.000 0.057 0.000 1.258 5 I HN 0.124 nan 8.210 nan 0.000 0.421 6 P HA -0.068 nan 4.420 nan 0.000 0.265 6 P C -0.189 177.154 177.300 0.072 0.000 1.187 6 P CA 0.174 63.299 63.100 0.042 0.000 0.766 6 P CB 0.370 32.074 31.700 0.005 0.000 0.820 7 W N 5.007 126.222 121.300 -0.141 0.000 2.342 7 W HA -0.172 4.489 4.660 0.001 0.000 0.297 7 W C 1.779 177.972 176.519 -0.544 0.000 1.213 7 W CA 1.576 58.791 57.345 -0.217 0.000 1.251 7 W CB -0.545 28.852 29.460 -0.105 0.000 1.136 7 W HN 0.421 nan 8.180 nan 0.000 0.526 8 K N -0.264 119.804 120.400 -0.554 0.000 2.283 8 K HA -0.126 4.195 4.320 0.002 0.000 0.202 8 K C 1.378 177.648 176.600 -0.550 0.000 1.048 8 K CA 1.788 57.488 56.287 -0.978 0.000 0.948 8 K CB -0.667 31.479 32.500 -0.590 0.000 0.742 8 K HN 0.157 nan 8.250 nan 0.000 0.458 9 E N 1.219 121.228 120.200 -0.319 0.000 2.481 9 E HA -0.043 4.308 4.350 0.002 0.000 0.195 9 E C 0.954 177.368 176.600 -0.311 0.000 1.047 9 E CA 0.746 56.974 56.400 -0.287 0.000 0.867 9 E CB 0.571 30.180 29.700 -0.151 0.000 0.858 9 E HN 0.352 nan 8.360 nan 0.000 0.513 10 V N -2.644 117.155 119.914 -0.191 0.000 2.982 10 V HA 0.156 4.277 4.120 0.002 0.000 0.368 10 V C -0.379 175.808 176.094 0.155 0.000 1.350 10 V CA -0.595 61.721 62.300 0.027 0.000 1.251 10 V CB -1.307 30.631 31.823 0.191 0.000 1.284 10 V HN 0.266 nan 8.190 nan 0.000 0.533 11 Y N -1.638 118.608 120.300 -0.091 0.000 4.753 11 Y HA -0.326 4.225 4.550 0.002 0.000 0.232 11 Y C 0.772 176.616 175.900 -0.095 0.000 1.029 11 Y CA 1.078 59.146 58.100 -0.052 0.000 1.996 11 Y CB -3.141 35.379 38.460 0.101 0.000 1.602 11 Y HN 0.571 nan 8.280 nan 0.000 0.621 12 Y N -3.309 116.821 120.300 -0.284 0.000 4.272 12 Y HA -0.268 4.283 4.550 0.001 0.000 0.232 12 Y C 0.677 176.372 175.900 -0.342 0.000 1.149 12 Y CA 0.184 57.724 58.100 -0.933 0.000 1.961 12 Y CB -1.838 36.017 38.460 -1.008 0.000 1.611 12 Y HN 0.255 nan 8.280 nan 0.000 0.682 13 L N 0.081 121.412 121.223 0.180 0.000 2.439 13 L HA 0.638 4.978 4.340 0.002 0.000 0.261 13 L C 1.327 178.480 176.870 0.472 0.000 1.153 13 L CA 0.442 55.452 54.840 0.283 0.000 0.808 13 L CB 0.708 42.923 42.059 0.260 0.000 1.126 13 L HN 0.432 nan 8.230 nan 0.000 0.460 14 G N 0.680 109.694 108.800 0.356 0.000 2.681 14 G HA2 -0.269 3.692 3.960 0.002 0.000 0.220 14 G HA3 -0.269 3.692 3.960 0.002 0.000 0.220 14 G C -1.265 173.775 174.900 0.233 0.000 1.353 14 G CA -0.589 44.735 45.100 0.373 0.000 0.872 14 G HN 0.468 nan 8.290 nan 0.000 0.557 15 Y N 0.592 120.985 120.300 0.155 0.000 2.352 15 Y HA 0.455 5.006 4.550 0.001 0.000 0.339 15 Y C 0.938 176.610 175.900 -0.381 0.000 0.992 15 Y CA -0.400 57.681 58.100 -0.032 0.000 1.100 15 Y CB 1.677 40.133 38.460 -0.007 0.000 1.192 15 Y HN 0.664 nan 8.280 nan 0.000 0.458 16 N N 4.325 122.551 118.700 -0.789 0.000 2.402 16 N HA 0.041 4.782 4.740 0.002 0.000 0.259 16 N C 0.150 175.331 175.510 -0.550 0.000 1.167 16 N CA -0.327 52.099 53.050 -1.040 0.000 0.949 16 N CB 0.463 37.896 38.487 -1.757 0.000 1.212 16 N HN 0.634 nan 8.380 nan 0.000 0.493 17 M N 2.762 122.036 119.600 -0.544 0.000 2.530 17 M HA 0.150 4.631 4.480 0.002 0.000 0.231 17 M C 1.510 177.529 176.300 -0.467 0.000 1.180 17 M CA 0.059 55.018 55.300 -0.568 0.000 0.985 17 M CB -0.807 31.160 32.600 -1.054 0.000 1.623 17 M HN 0.840 nan 8.290 nan 0.000 0.475 18 G N 2.880 111.465 108.800 -0.358 0.000 4.655 18 G HA2 -0.410 3.551 3.960 0.002 0.000 0.220 18 G HA3 -0.410 3.551 3.960 0.002 0.000 0.220 18 G C 0.778 175.584 174.900 -0.156 0.000 1.403 18 G CA 0.702 45.674 45.100 -0.213 0.000 0.931 18 G HN 0.616 nan 8.290 nan 0.000 0.654 19 N N -0.226 118.382 118.700 -0.154 0.000 2.280 19 N HA 0.448 5.189 4.740 0.002 0.000 0.192 19 N C 0.425 176.005 175.510 0.117 0.000 1.109 19 N CA 0.692 53.742 53.050 0.001 0.000 0.855 19 N CB 0.204 38.739 38.487 0.081 0.000 0.974 19 N HN 1.221 nan 8.380 nan 0.000 0.482 20 Y N -2.363 117.909 120.300 -0.046 0.000 2.702 20 Y HA 0.494 5.045 4.550 0.001 0.000 0.336 20 Y C -1.795 174.064 175.900 -0.068 0.000 1.203 20 Y CA -1.804 56.275 58.100 -0.036 0.000 1.072 20 Y CB 0.800 39.254 38.460 -0.010 0.000 1.327 20 Y HN -0.294 nan 8.280 nan 0.000 0.456 21 I N 2.782 123.444 120.570 0.154 0.000 2.312 21 I HA 0.293 4.464 4.170 0.002 0.000 0.290 21 I C -0.063 176.226 176.117 0.287 0.000 1.008 21 I CA -0.826 60.514 61.300 0.067 0.000 1.226 21 I CB 1.129 39.188 38.000 0.098 0.000 1.371 21 I HN 0.683 nan 8.210 nan 0.000 0.468 22 K N 7.518 128.080 120.400 0.270 0.000 2.315 22 K HA 0.397 4.718 4.320 0.002 0.000 0.291 22 K C -0.891 175.905 176.600 0.326 0.000 1.074 22 K CA -0.128 56.365 56.287 0.343 0.000 0.936 22 K CB 0.598 33.283 32.500 0.308 0.000 1.049 22 K HN 0.636 nan 8.250 nan 0.000 0.471 23 I N 3.204 123.949 120.570 0.292 0.000 2.569 23 I HA 0.212 4.383 4.170 0.002 0.000 0.296 23 I C -0.164 176.129 176.117 0.292 0.000 1.028 23 I CA -0.496 60.987 61.300 0.306 0.000 1.082 23 I CB 2.010 40.174 38.000 0.273 0.000 1.264 23 I HN 0.787 nan 8.210 nan 0.000 0.429 24 S N 3.914 119.815 115.700 0.335 0.000 2.645 24 S HA 0.256 4.727 4.470 0.002 0.000 0.266 24 S C 0.731 175.498 174.600 0.279 0.000 1.258 24 S CA -0.322 58.091 58.200 0.356 0.000 0.990 24 S CB 1.487 64.978 63.200 0.485 0.000 0.967 24 S HN 0.711 nan 8.310 nan 0.000 0.556 25 E N 1.455 121.844 120.200 0.315 0.000 2.077 25 E HA -0.003 4.348 4.350 0.002 0.000 0.193 25 E C -0.826 175.935 176.600 0.270 0.000 0.989 25 E CA 1.525 58.101 56.400 0.294 0.000 0.800 25 E CB -1.180 28.722 29.700 0.338 0.000 0.746 25 E HN 0.653 nan 8.360 nan 0.000 0.452 26 P HA -0.098 nan 4.420 nan 0.000 0.220 26 P C 0.732 178.007 177.300 -0.041 0.000 1.152 26 P CA 1.244 64.173 63.100 -0.284 0.000 0.812 26 P CB 0.166 31.398 31.700 -0.779 0.000 0.792 27 E N -0.334 119.873 120.200 0.012 0.000 2.047 27 E HA -0.145 4.206 4.350 0.002 0.000 0.191 27 E C 2.022 178.759 176.600 0.228 0.000 0.987 27 E CA 0.659 57.125 56.400 0.110 0.000 0.799 27 E CB -0.673 29.122 29.700 0.159 0.000 0.752 27 E HN 0.058 nan 8.360 nan 0.000 0.449 28 L N 1.309 122.658 121.223 0.211 0.000 2.083 28 L HA -0.147 4.194 4.340 0.002 0.000 0.209 28 L C 2.131 179.117 176.870 0.194 0.000 1.083 28 L CA 1.234 56.198 54.840 0.207 0.000 0.752 28 L CB -0.503 41.662 42.059 0.175 0.000 0.899 28 L HN 0.184 nan 8.230 nan 0.000 0.433 29 L N -0.776 120.557 121.223 0.183 0.000 2.042 29 L HA -0.233 4.108 4.340 0.002 0.000 0.210 29 L C 2.336 179.346 176.870 0.233 0.000 1.076 29 L CA 2.117 57.039 54.840 0.137 0.000 0.749 29 L CB -1.586 40.487 42.059 0.024 0.000 0.893 29 L HN 0.395 nan 8.230 nan 0.000 0.432 30 F N -0.340 119.751 119.950 0.236 0.000 2.126 30 F HA -0.197 4.331 4.527 0.001 0.000 0.299 30 F C 2.199 178.066 175.800 0.112 0.000 1.096 30 F CA 2.072 60.192 58.000 0.200 0.000 1.255 30 F CB -0.471 38.520 39.000 -0.014 0.000 0.997 30 F HN -0.042 nan 8.300 nan 0.000 0.479 31 V N 0.891 120.933 119.914 0.213 0.000 2.343 31 V HA -0.319 3.802 4.120 0.002 0.000 0.247 31 V C 2.521 178.646 176.094 0.051 0.000 1.051 31 V CA 1.945 64.357 62.300 0.186 0.000 1.036 31 V CB -0.752 31.249 31.823 0.297 0.000 0.654 31 V HN 0.391 nan 8.190 nan 0.000 0.451 32 L N -0.197 121.060 121.223 0.057 0.000 2.012 32 L HA -0.210 4.131 4.340 0.002 0.000 0.210 32 L C 2.700 179.561 176.870 -0.015 0.000 1.073 32 L CA 1.877 56.736 54.840 0.030 0.000 0.748 32 L CB -0.657 41.428 42.059 0.042 0.000 0.891 32 L HN 0.309 nan 8.230 nan 0.000 0.431 33 R N -0.341 120.127 120.500 -0.053 0.000 2.276 33 R HA -0.002 4.339 4.340 0.002 0.000 0.203 33 R C 1.381 177.600 176.300 -0.135 0.000 1.017 33 R CA 0.608 56.670 56.100 -0.064 0.000 1.010 33 R CB -0.186 30.108 30.300 -0.011 0.000 0.900 33 R HN 0.537 nan 8.270 nan 0.000 0.469 34 N N 0.441 118.998 118.700 -0.238 0.000 2.294 34 N HA 0.041 4.782 4.740 0.002 0.000 0.186 34 N C -0.101 175.396 175.510 -0.021 0.000 1.107 34 N CA 0.212 53.142 53.050 -0.201 0.000 0.884 34 N CB 0.730 38.925 38.487 -0.486 0.000 1.030 34 N HN 0.032 nan 8.380 nan 0.000 0.482 35 K N 2.012 122.416 120.400 0.006 0.000 2.562 35 K HA 0.237 4.558 4.320 0.002 0.000 0.206 35 K C -1.890 174.717 176.600 0.011 0.000 1.033 35 K CA -1.572 54.729 56.287 0.024 0.000 1.029 35 K CB 2.159 34.680 32.500 0.036 0.000 1.393 35 K HN -0.035 nan 8.250 nan 0.000 0.539 36 P HA -0.185 nan 4.420 nan 0.000 0.218 36 P C 0.563 177.867 177.300 0.007 0.000 1.149 36 P CA 1.286 64.389 63.100 0.004 0.000 0.817 36 P CB 0.480 32.181 31.700 0.003 0.000 0.785 37 Q N -0.214 119.589 119.800 0.004 0.000 2.230 37 Q HA 0.003 4.344 4.340 0.002 0.000 0.202 37 Q C 2.285 178.289 176.000 0.006 0.000 0.963 37 Q CA 1.056 56.861 55.803 0.003 0.000 0.866 37 Q CB -1.102 27.635 28.738 -0.002 0.000 0.931 37 Q HN 0.306 nan 8.270 nan 0.000 0.452 38 I N 0.432 121.007 120.570 0.009 0.000 2.617 38 I HA -0.165 4.006 4.170 0.002 0.000 0.256 38 I C 2.141 178.272 176.117 0.023 0.000 1.167 38 I CA 0.680 61.990 61.300 0.017 0.000 1.469 38 I CB -0.079 37.934 38.000 0.022 0.000 1.098 38 I HN 0.164 nan 8.210 nan 0.000 0.436 39 K N 0.972 121.385 120.400 0.021 0.000 2.209 39 K HA -0.199 4.121 4.320 0.002 0.000 0.204 39 K C 1.304 177.915 176.600 0.018 0.000 1.048 39 K CA 1.605 57.905 56.287 0.022 0.000 0.940 39 K CB 0.135 32.645 32.500 0.018 0.000 0.729 39 K HN 0.227 nan 8.250 nan 0.000 0.451 40 D N -0.279 120.129 120.400 0.014 0.000 2.269 40 D HA -0.045 4.596 4.640 0.002 0.000 0.220 40 D C 1.455 177.762 176.300 0.012 0.000 0.962 40 D CA 0.507 54.513 54.000 0.011 0.000 0.884 40 D CB -0.201 40.604 40.800 0.008 0.000 1.023 40 D HN 0.104 nan 8.370 nan 0.000 0.484 41 R N 0.329 120.836 120.500 0.012 0.000 2.417 41 R HA -0.100 4.240 4.340 0.002 0.000 0.220 41 R C 0.455 176.765 176.300 0.016 0.000 1.128 41 R CA 0.569 56.676 56.100 0.012 0.000 1.048 41 R CB 0.037 30.344 30.300 0.011 0.000 0.835 41 R HN 0.107 nan 8.270 nan 0.000 0.483 42 L N -1.477 119.757 121.223 0.018 0.000 3.017 42 L HA 0.186 4.527 4.340 0.002 0.000 0.265 42 L C 0.469 177.348 176.870 0.016 0.000 1.128 42 L CA 0.306 55.158 54.840 0.021 0.000 0.984 42 L CB 0.405 42.482 42.059 0.031 0.000 1.464 42 L HN -0.100 nan 8.230 nan 0.000 0.556 43 K N 1.017 121.426 120.400 0.015 0.000 3.035 43 K HA -0.169 4.152 4.320 0.002 0.000 0.262 43 K C -0.304 176.302 176.600 0.011 0.000 1.024 43 K CA 0.842 57.136 56.287 0.011 0.000 0.748 43 K CB -1.362 31.143 32.500 0.008 0.000 1.247 43 K HN 0.372 nan 8.250 nan 0.000 0.482 44 L N -2.582 118.650 121.223 0.015 0.000 2.334 44 L HA 0.651 4.992 4.340 0.002 0.000 0.270 44 L C -0.156 176.723 176.870 0.014 0.000 1.018 44 L CA -0.860 53.988 54.840 0.014 0.000 0.811 44 L CB 1.440 43.510 42.059 0.018 0.000 1.271 44 L HN -0.172 nan 8.230 nan 0.000 0.443 45 D N 0.867 121.273 120.400 0.010 0.000 2.185 45 D HA 0.138 4.779 4.640 0.002 0.000 0.247 45 D C 0.518 176.823 176.300 0.008 0.000 1.027 45 D CA -0.260 53.746 54.000 0.009 0.000 0.861 45 D CB 2.279 43.082 40.800 0.005 0.000 1.202 45 D HN 0.681 nan 8.370 nan 0.000 0.453 46 E N 0.998 121.205 120.200 0.013 0.000 2.511 46 E HA -0.100 4.250 4.350 0.002 0.000 0.196 46 E C 0.838 177.442 176.600 0.006 0.000 1.066 46 E CA 0.351 56.757 56.400 0.010 0.000 0.871 46 E CB 0.077 29.787 29.700 0.017 0.000 0.863 46 E HN 0.241 nan 8.360 nan 0.000 0.520 47 K N 1.303 121.706 120.400 0.006 0.000 2.031 47 K HA -0.012 4.308 4.320 0.002 0.000 0.205 47 K C 1.925 178.510 176.600 -0.025 0.000 1.049 47 K CA 1.280 57.569 56.287 0.002 0.000 0.939 47 K CB -0.938 31.565 32.500 0.006 0.000 0.717 47 K HN 0.028 nan 8.250 nan 0.000 0.438 48 T N 2.827 117.366 114.554 -0.025 0.000 2.857 48 T HA 0.009 4.360 4.350 0.002 0.000 0.266 48 T C 1.963 176.626 174.700 -0.061 0.000 1.048 48 T CA 0.986 63.064 62.100 -0.037 0.000 1.139 48 T CB -0.184 68.671 68.868 -0.021 0.000 0.874 48 T HN 0.286 nan 8.240 nan 0.000 0.455 49 I N 0.753 121.293 120.570 -0.050 0.000 2.286 49 I HA -0.076 4.095 4.170 0.002 0.000 0.245 49 I C 2.109 178.120 176.117 -0.176 0.000 1.104 49 I CA 1.257 62.524 61.300 -0.056 0.000 1.397 49 I CB -0.174 37.833 38.000 0.011 0.000 1.072 49 I HN 0.170 nan 8.210 nan 0.000 0.417 50 I N 1.332 121.779 120.570 -0.206 0.000 2.151 50 I HA -0.378 3.793 4.170 0.002 0.000 0.243 50 I C 2.621 178.423 176.117 -0.525 0.000 1.080 50 I CA 1.795 62.820 61.300 -0.459 0.000 1.339 50 I CB -0.578 37.335 38.000 -0.145 0.000 1.039 50 I HN 0.283 nan 8.210 nan 0.000 0.409 51 K N 0.999 121.248 120.400 -0.252 0.000 2.074 51 K HA -0.228 4.093 4.320 0.002 0.000 0.209 51 K C 1.894 178.361 176.600 -0.222 0.000 1.048 51 K CA 2.004 58.179 56.287 -0.186 0.000 0.926 51 K CB 0.021 32.462 32.500 -0.098 0.000 0.713 51 K HN 0.506 nan 8.250 nan 0.000 0.444 52 E N -1.381 118.688 120.200 -0.217 0.000 2.318 52 E HA -0.004 4.347 4.350 0.002 0.000 0.193 52 E C 2.019 178.485 176.600 -0.224 0.000 0.998 52 E CA 0.670 56.968 56.400 -0.170 0.000 0.859 52 E CB 0.007 29.651 29.700 -0.093 0.000 0.812 52 E HN 0.375 nan 8.360 nan 0.000 0.492 53 G N 2.408 110.949 108.800 -0.431 0.000 2.421 53 G HA2 -0.258 3.703 3.960 0.002 0.000 0.216 53 G HA3 -0.258 3.703 3.960 0.002 0.000 0.216 53 G C 1.933 176.556 174.900 -0.463 0.000 1.171 53 G CA 1.489 46.294 45.100 -0.491 0.000 0.775 53 G HN 0.264 nan 8.290 nan 0.000 0.543 54 V N -0.769 118.697 119.914 -0.746 0.000 2.407 54 V HA -0.091 4.030 4.120 0.002 0.000 0.248 54 V C 2.404 178.419 176.094 -0.131 0.000 1.055 54 V CA 2.230 64.337 62.300 -0.322 0.000 1.049 54 V CB -0.621 31.059 31.823 -0.239 0.000 0.662 54 V HN 0.267 nan 8.190 nan 0.000 0.455 55 K N 0.164 120.469 120.400 -0.158 0.000 2.209 55 K HA -0.129 4.192 4.320 0.002 0.000 0.204 55 K C 2.212 178.745 176.600 -0.113 0.000 1.048 55 K CA 1.299 57.524 56.287 -0.103 0.000 0.940 55 K CB -0.184 32.256 32.500 -0.100 0.000 0.729 55 K HN 0.368 nan 8.250 nan 0.000 0.451 56 K N 0.197 120.502 120.400 -0.159 0.000 2.244 56 K HA 0.046 4.367 4.320 0.002 0.000 0.200 56 K C -0.216 176.120 176.600 -0.440 0.000 1.052 56 K CA 0.799 56.887 56.287 -0.331 0.000 0.980 56 K CB 0.420 32.650 32.500 -0.450 0.000 0.838 56 K HN -0.035 nan 8.250 nan 0.000 0.481 57 Y N 1.198 121.551 120.300 0.088 0.000 2.331 57 Y HA 0.294 4.844 4.550 0.001 0.000 0.334 57 Y C 0.993 176.949 175.900 0.093 0.000 0.960 57 Y CA -0.781 57.389 58.100 0.118 0.000 1.130 57 Y CB 2.006 40.560 38.460 0.156 0.000 1.164 57 Y HN -0.120 nan 8.280 nan 0.000 0.458 58 K N 2.041 122.566 120.400 0.207 0.000 2.152 58 K HA -0.195 4.126 4.320 0.002 0.000 0.206 58 K C 0.456 177.153 176.600 0.162 0.000 1.048 58 K CA 1.994 58.372 56.287 0.151 0.000 0.933 58 K CB 0.089 32.658 32.500 0.116 0.000 0.721 58 K HN 0.787 nan 8.250 nan 0.000 0.447 59 N N 0.392 119.179 118.700 0.146 0.000 2.380 59 N HA -0.061 4.680 4.740 0.002 0.000 0.255 59 N C 0.767 176.290 175.510 0.022 0.000 1.158 59 N CA -0.376 52.708 53.050 0.057 0.000 0.878 59 N CB -0.528 37.905 38.487 -0.090 0.000 1.138 59 N HN 0.139 nan 8.380 nan 0.000 0.509 60 F N 0.812 120.732 119.950 -0.051 0.000 2.043 60 F HA -0.176 4.351 4.527 0.001 0.000 0.297 60 F C 1.342 176.972 175.800 -0.283 0.000 1.118 60 F CA 1.845 59.707 58.000 -0.229 0.000 1.202 60 F CB -0.247 38.551 39.000 -0.337 0.000 0.965 60 F HN 0.100 nan 8.300 nan 0.000 0.482 61 W N 0.541 121.873 121.300 0.054 0.000 2.363 61 W HA -0.128 4.532 4.660 -0.000 0.000 0.296 61 W C 2.390 178.924 176.519 0.026 0.000 1.212 61 W CA 1.255 58.609 57.345 0.016 0.000 1.260 61 W CB -0.516 29.095 29.460 0.251 0.000 1.131 61 W HN 0.035 nan 8.180 nan 0.000 0.530 62 E N 0.338 120.647 120.200 0.181 0.000 2.077 62 E HA -0.195 4.155 4.350 0.002 0.000 0.193 62 E C 1.897 178.421 176.600 -0.125 0.000 0.989 62 E CA 1.622 58.054 56.400 0.053 0.000 0.800 62 E CB -0.607 29.067 29.700 -0.044 0.000 0.746 62 E HN 0.262 nan 8.360 nan 0.000 0.452 63 I N 0.051 120.427 120.570 -0.324 0.000 2.127 63 I HA -0.316 3.854 4.170 0.002 0.000 0.241 63 I C 2.278 178.107 176.117 -0.480 0.000 1.075 63 I CA 1.472 62.457 61.300 -0.526 0.000 1.334 63 I CB -0.446 36.996 38.000 -0.930 0.000 1.040 63 I HN 0.148 nan 8.210 nan 0.000 0.405 64 Y N 1.185 121.069 120.300 -0.694 0.000 2.081 64 Y HA -0.365 4.186 4.550 0.001 0.000 0.280 64 Y C 2.498 178.174 175.900 -0.374 0.000 1.163 64 Y CA 1.702 59.418 58.100 -0.641 0.000 1.135 64 Y CB -0.826 37.100 38.460 -0.889 0.000 0.970 64 Y HN 0.068 nan 8.280 nan 0.000 0.498 65 Y N 0.281 120.428 120.300 -0.254 0.000 2.274 65 Y HA -0.193 4.357 4.550 0.000 0.000 0.290 65 Y C 2.695 178.430 175.900 -0.275 0.000 1.145 65 Y CA 1.928 59.866 58.100 -0.270 0.000 1.203 65 Y CB -0.998 37.452 38.460 -0.016 0.000 0.984 65 Y HN 0.167 nan 8.280 nan 0.000 0.533 66 T N -0.982 113.514 114.554 -0.095 0.000 2.812 66 T HA -0.120 4.231 4.350 0.002 0.000 0.264 66 T C 2.217 176.820 174.700 -0.161 0.000 1.042 66 T CA 1.312 63.364 62.100 -0.081 0.000 1.140 66 T CB -0.727 68.103 68.868 -0.065 0.000 0.870 66 T HN 0.069 nan 8.240 nan 0.000 0.445 67 V N 2.034 121.771 119.914 -0.295 0.000 2.282 67 V HA -0.245 3.876 4.120 0.002 0.000 0.249 67 V C 2.560 178.307 176.094 -0.579 0.000 1.057 67 V CA 1.867 63.933 62.300 -0.390 0.000 1.032 67 V CB -0.577 30.986 31.823 -0.433 0.000 0.645 67 V HN 0.470 nan 8.190 nan 0.000 0.447 68 K N 0.124 120.132 120.400 -0.653 0.000 2.002 68 K HA -0.283 4.038 4.320 0.002 0.000 0.209 68 K C 1.984 178.403 176.600 -0.301 0.000 1.048 68 K CA 2.349 58.252 56.287 -0.639 0.000 0.930 68 K CB -0.387 31.825 32.500 -0.480 0.000 0.714 68 K HN 0.537 nan 8.250 nan 0.000 0.438 69 D N -0.021 120.292 120.400 -0.144 0.000 2.104 69 D HA -0.172 4.469 4.640 0.002 0.000 0.194 69 D C 1.928 178.220 176.300 -0.012 0.000 0.994 69 D CA 0.947 54.939 54.000 -0.014 0.000 0.830 69 D CB 0.085 40.931 40.800 0.075 0.000 0.959 69 D HN 0.111 nan 8.370 nan 0.000 0.452 70 L N 0.551 121.745 121.223 -0.049 0.000 2.056 70 L HA -0.061 4.280 4.340 0.002 0.000 0.207 70 L C 2.205 179.067 176.870 -0.014 0.000 1.078 70 L CA 1.010 55.849 54.840 -0.002 0.000 0.749 70 L CB -0.855 41.168 42.059 -0.060 0.000 0.901 70 L HN 0.288 nan 8.230 nan 0.000 0.433 71 I N -0.869 119.578 120.570 -0.206 0.000 2.252 71 I HA -0.248 3.923 4.170 0.002 0.000 0.245 71 I C 2.478 178.528 176.117 -0.112 0.000 1.102 71 I CA 1.121 62.281 61.300 -0.235 0.000 1.385 71 I CB -0.789 36.841 38.000 -0.617 0.000 1.064 71 I HN 0.216 nan 8.210 nan 0.000 0.414 72 L N -0.083 121.086 121.223 -0.089 0.000 2.131 72 L HA -0.152 4.189 4.340 0.002 0.000 0.210 72 L C 2.570 179.439 176.870 -0.000 0.000 1.092 72 L CA 0.947 55.794 54.840 0.012 0.000 0.759 72 L CB -0.552 41.540 42.059 0.055 0.000 0.903 72 L HN 0.175 nan 8.230 nan 0.000 0.435 73 R N 0.051 120.551 120.500 0.001 0.000 2.285 73 R HA -0.075 4.266 4.340 0.002 0.000 0.213 73 R C 1.379 177.574 176.300 -0.175 0.000 1.068 73 R CA 0.836 56.922 56.100 -0.024 0.000 1.004 73 R CB -0.070 30.297 30.300 0.111 0.000 0.873 73 R HN 0.567 nan 8.270 nan 0.000 0.467 74 G N -0.759 107.956 108.800 -0.141 0.000 2.176 74 G HA2 -0.267 3.694 3.960 0.002 0.000 0.232 74 G HA3 -0.267 3.694 3.960 0.002 0.000 0.232 74 G C -0.120 174.617 174.900 -0.271 0.000 0.986 74 G CA -0.243 44.738 45.100 -0.199 0.000 0.643 74 G HN 0.232 nan 8.290 nan 0.000 0.522 75 Y N 0.899 121.166 120.300 -0.054 0.000 2.330 75 Y HA 0.649 5.200 4.550 0.002 0.000 0.341 75 Y C 1.333 177.211 175.900 -0.036 0.000 1.278 75 Y CA -0.257 57.814 58.100 -0.049 0.000 1.453 75 Y CB 0.509 38.922 38.460 -0.079 0.000 1.342 75 Y HN -0.007 nan 8.280 nan 0.000 0.590 76 R N 1.439 122.047 120.500 0.179 0.000 2.445 76 R HA 0.625 4.966 4.340 0.002 0.000 0.308 76 R C -1.089 175.329 176.300 0.198 0.000 0.961 76 R CA -0.716 55.434 56.100 0.084 0.000 0.862 76 R CB 1.411 31.668 30.300 -0.070 0.000 1.144 76 R HN 0.585 nan 8.270 nan 0.000 0.447 77 V N -0.341 119.653 119.914 0.133 0.000 3.130 77 V HA 0.759 4.880 4.120 0.002 0.000 0.310 77 V C -0.755 175.446 176.094 0.179 0.000 1.158 77 V CA -1.202 61.217 62.300 0.197 0.000 1.029 77 V CB 2.798 34.671 31.823 0.084 0.000 1.057 77 V HN 0.806 nan 8.190 nan 0.000 0.436 78 R N 1.784 122.431 120.500 0.246 0.000 2.522 78 R HA 0.515 4.856 4.340 0.002 0.000 0.283 78 R C -2.076 174.400 176.300 0.293 0.000 1.074 78 R CA -0.612 55.608 56.100 0.201 0.000 0.925 78 R CB 1.812 32.173 30.300 0.102 0.000 1.205 78 R HN 0.848 nan 8.270 nan 0.000 0.436 79 F N 4.985 125.024 119.950 0.148 0.000 2.472 79 F HA 0.157 4.684 4.527 0.001 0.000 0.364 79 F C 0.637 176.634 175.800 0.329 0.000 1.090 79 F CA -0.815 57.287 58.000 0.169 0.000 1.188 79 F CB 0.983 40.020 39.000 0.060 0.000 1.105 79 F HN 0.683 nan 8.300 nan 0.000 0.536 80 D N 2.413 122.738 120.400 -0.125 0.000 2.340 80 D HA 0.205 4.846 4.640 0.002 0.000 0.220 80 D C 1.557 177.641 176.300 -0.360 0.000 1.039 80 D CA 0.685 54.676 54.000 -0.015 0.000 0.866 80 D CB 0.085 41.009 40.800 0.207 0.000 0.913 80 D HN 0.805 nan 8.370 nan 0.000 0.523 81 G N -1.064 107.000 108.800 -1.227 0.000 2.254 81 G HA2 -0.310 3.651 3.960 0.002 0.000 0.225 81 G HA3 -0.310 3.651 3.960 0.002 0.000 0.225 81 G C 0.420 175.133 174.900 -0.311 0.000 1.003 81 G CA 0.188 44.892 45.100 -0.660 0.000 0.622 81 G HN 0.397 nan 8.290 nan 0.000 0.507 82 F N -0.265 119.412 119.950 -0.454 0.000 1.901 82 F HA 0.674 5.202 4.527 0.001 0.000 0.239 82 F C 0.124 175.949 175.800 0.041 0.000 1.133 82 F CA -0.476 57.453 58.000 -0.119 0.000 1.271 82 F CB 0.329 39.188 39.000 -0.235 0.000 1.652 82 F HN -0.054 nan 8.300 nan 0.000 0.543 83 F N 2.281 122.466 119.950 0.391 0.000 2.377 83 F HA 0.426 4.954 4.527 0.003 0.000 0.328 83 F C 0.085 176.083 175.800 0.330 0.000 1.094 83 F CA -0.841 57.390 58.000 0.385 0.000 1.093 83 F CB 0.630 39.864 39.000 0.390 0.000 1.214 83 F HN -0.229 nan 8.300 nan 0.000 0.518 84 I N 2.162 123.072 120.570 0.567 0.000 2.352 84 I HA 0.114 4.285 4.170 0.002 0.000 0.290 84 I C -0.067 176.215 176.117 0.275 0.000 1.036 84 I CA -0.264 61.283 61.300 0.412 0.000 1.336 84 I CB 0.445 38.596 38.000 0.251 0.000 1.407 84 I HN 0.525 nan 8.210 nan 0.000 0.497 85 E N 6.186 126.517 120.200 0.219 0.000 2.217 85 E HA 0.211 4.562 4.350 0.002 0.000 0.279 85 E C -0.816 175.748 176.600 -0.060 0.000 1.068 85 E CA -0.605 55.816 56.400 0.036 0.000 0.882 85 E CB 1.332 31.083 29.700 0.085 0.000 1.039 85 E HN 0.257 nan 8.360 nan 0.000 0.418 86 L N 5.063 126.172 121.223 -0.191 0.000 2.287 86 L HA 0.338 4.679 4.340 0.002 0.000 0.287 86 L C -1.624 175.087 176.870 -0.266 0.000 1.022 86 L CA -0.400 54.360 54.840 -0.135 0.000 0.814 86 L CB 0.189 42.175 42.059 -0.123 0.000 1.217 86 L HN 0.364 nan 8.230 nan 0.000 0.420 87 Y N 2.020 122.333 120.300 0.022 0.000 2.509 87 Y HA 0.534 5.085 4.550 0.001 0.000 0.341 87 Y C 0.328 176.294 175.900 0.109 0.000 1.038 87 Y CA -1.010 57.109 58.100 0.032 0.000 1.089 87 Y CB 1.209 39.663 38.460 -0.010 0.000 1.241 87 Y HN 0.603 nan 8.280 nan 0.000 0.468 88 E N 1.916 122.270 120.200 0.256 0.000 2.438 88 E HA 0.012 4.362 4.350 0.002 0.000 0.261 88 E C -0.814 175.881 176.600 0.158 0.000 1.103 88 E CA -0.190 56.353 56.400 0.239 0.000 0.959 88 E CB 0.467 30.245 29.700 0.130 0.000 0.958 88 E HN 0.410 nan 8.360 nan 0.000 0.447 89 K N 1.720 122.145 120.400 0.040 0.000 2.485 89 K HA 0.234 4.555 4.320 0.002 0.000 0.277 89 K C 0.978 177.536 176.600 -0.071 0.000 0.990 89 K CA 0.653 56.880 56.287 -0.099 0.000 0.994 89 K CB 0.127 32.490 32.500 -0.228 0.000 0.906 89 K HN 0.820 nan 8.250 nan 0.000 0.488 90 G N 1.743 110.484 108.800 -0.099 0.000 2.234 90 G HA2 -0.279 3.682 3.960 0.002 0.000 0.260 90 G HA3 -0.279 3.682 3.960 0.002 0.000 0.260 90 G C 0.084 174.884 174.900 -0.167 0.000 0.987 90 G CA -0.103 44.927 45.100 -0.117 0.000 0.625 90 G HN 0.480 nan 8.290 nan 0.000 0.532 91 I N 1.255 121.731 120.570 -0.157 0.000 2.472 91 I HA 0.482 4.653 4.170 0.002 0.000 0.290 91 I C 0.761 176.616 176.117 -0.437 0.000 1.016 91 I CA -0.667 60.506 61.300 -0.211 0.000 1.348 91 I CB 1.302 39.258 38.000 -0.075 0.000 1.417 91 I HN 0.101 nan 8.210 nan 0.000 0.521 92 I N 8.018 128.284 120.570 -0.507 0.000 2.342 92 I HA 0.277 4.448 4.170 0.002 0.000 0.291 92 I C -2.095 173.629 176.117 -0.656 0.000 1.010 92 I CA -1.748 59.104 61.300 -0.746 0.000 1.308 92 I CB 0.834 38.460 38.000 -0.623 0.000 1.400 92 I HN 0.333 nan 8.210 nan 0.000 0.488 93 P HA 0.033 nan 4.420 nan 0.000 0.266 93 P C 0.881 178.015 177.300 -0.277 0.000 1.193 93 P CA 0.723 63.210 63.100 -1.023 0.000 0.770 93 P CB 0.621 31.944 31.700 -0.630 0.000 0.836 94 G N 1.535 110.271 108.800 -0.106 0.000 2.284 94 G HA2 -0.327 3.634 3.960 0.002 0.000 0.247 94 G HA3 -0.327 3.634 3.960 0.002 0.000 0.247 94 G C 1.397 176.344 174.900 0.079 0.000 1.012 94 G CA 0.716 45.880 45.100 0.107 0.000 0.618 94 G HN 0.511 nan 8.290 nan 0.000 0.521 95 T N 0.872 115.428 114.554 0.003 0.000 2.867 95 T HA 0.346 4.697 4.350 0.002 0.000 0.268 95 T C 1.302 176.022 174.700 0.032 0.000 1.057 95 T CA 1.689 63.791 62.100 0.004 0.000 1.136 95 T CB -0.265 68.564 68.868 -0.065 0.000 0.874 95 T HN 1.053 nan 8.240 nan 0.000 0.466 96 I N -2.842 117.771 120.570 0.073 0.000 3.354 96 I HA 0.627 4.798 4.170 0.002 0.000 0.316 96 I C -1.099 175.141 176.117 0.206 0.000 1.182 96 I CA -1.426 59.940 61.300 0.109 0.000 0.942 96 I CB 1.498 39.550 38.000 0.088 0.000 1.299 96 I HN -0.379 nan 8.210 nan 0.000 0.473 97 E N 2.529 122.809 120.200 0.134 0.000 2.390 97 E HA 0.123 4.474 4.350 0.002 0.000 0.261 97 E C -0.462 176.154 176.600 0.027 0.000 1.076 97 E CA -0.384 56.076 56.400 0.100 0.000 0.905 97 E CB 0.547 30.253 29.700 0.009 0.000 0.984 97 E HN 0.558 nan 8.360 nan 0.000 0.427 98 Q N 2.450 122.100 119.800 -0.250 0.000 2.474 98 Q HA -0.017 4.324 4.340 0.002 0.000 0.256 98 Q C -0.022 175.756 176.000 -0.369 0.000 1.048 98 Q CA 0.275 55.619 55.803 -0.765 0.000 0.922 98 Q CB 0.706 28.903 28.738 -0.902 0.000 1.288 98 Q HN 0.384 nan 8.270 nan 0.000 0.484 99 D N 0.335 120.542 120.400 -0.322 0.000 2.103 99 D HA -0.046 4.595 4.640 0.002 0.000 0.199 99 D C -0.141 175.873 176.300 -0.476 0.000 0.978 99 D CA 1.480 55.304 54.000 -0.293 0.000 0.829 99 D CB 0.189 40.909 40.800 -0.133 0.000 0.981 99 D HN 0.477 nan 8.370 nan 0.000 0.464 100 Y N -0.620 119.551 120.300 -0.215 0.000 2.545 100 Y HA 0.398 4.949 4.550 0.002 0.000 0.348 100 Y C -0.240 175.556 175.900 -0.173 0.000 1.002 100 Y CA -0.836 57.167 58.100 -0.161 0.000 1.039 100 Y CB 1.806 40.177 38.460 -0.149 0.000 1.271 100 Y HN -0.298 nan 8.280 nan 0.000 0.467 101 L N 3.858 125.085 121.223 0.008 0.000 2.257 101 L HA 0.561 4.902 4.340 0.002 0.000 0.290 101 L C -0.440 176.513 176.870 0.139 0.000 1.044 101 L CA -0.874 53.916 54.840 -0.083 0.000 0.810 101 L CB 1.012 42.685 42.059 -0.643 0.000 1.193 101 L HN 0.396 nan 8.230 nan 0.000 0.425 102 V N 4.185 124.262 119.914 0.272 0.000 2.435 102 V HA 0.421 4.542 4.120 0.002 0.000 0.290 102 V C -1.369 175.055 176.094 0.552 0.000 1.030 102 V CA -0.415 62.062 62.300 0.294 0.000 0.881 102 V CB 1.592 33.485 31.823 0.117 0.000 0.983 102 V HN 0.579 nan 8.190 nan 0.000 0.445 103 Y N 9.063 129.591 120.300 0.380 0.000 2.334 103 Y HA 0.781 5.331 4.550 0.000 0.000 0.336 103 Y C -2.553 173.419 175.900 0.121 0.000 0.960 103 Y CA -2.745 55.559 58.100 0.340 0.000 1.164 103 Y CB 2.288 41.090 38.460 0.570 0.000 1.155 103 Y HN 0.592 nan 8.280 nan 0.000 0.478 104 P HA 0.398 nan 4.420 nan 0.000 0.300 104 P C -1.275 175.749 177.300 -0.460 0.000 1.326 104 P CA -0.280 62.623 63.100 -0.329 0.000 0.844 104 P CB 2.059 33.611 31.700 -0.247 0.000 0.992 105 V N 0.252 120.018 119.914 -0.247 0.000 3.182 105 V HA 0.898 5.019 4.120 0.002 0.000 0.308 105 V C -0.639 175.402 176.094 -0.088 0.000 1.240 105 V CA -1.091 61.108 62.300 -0.168 0.000 1.063 105 V CB 1.715 33.488 31.823 -0.084 0.000 1.076 105 V HN 0.623 nan 8.190 nan 0.000 0.446 106 S N -0.299 115.370 115.700 -0.052 0.000 2.568 106 S HA 0.689 5.160 4.470 0.002 0.000 0.302 106 S C 1.034 175.608 174.600 -0.043 0.000 1.082 106 S CA -0.085 58.090 58.200 -0.041 0.000 1.009 106 S CB 1.266 64.458 63.200 -0.013 0.000 1.069 106 S HN 1.889 nan 8.310 nan 0.000 0.500 107 G N 0.555 109.324 108.800 -0.051 0.000 2.485 107 G HA2 -0.162 3.799 3.960 0.002 0.000 0.221 107 G HA3 -0.162 3.799 3.960 0.002 0.000 0.221 107 G C 0.861 175.732 174.900 -0.048 0.000 1.115 107 G CA 0.805 45.872 45.100 -0.055 0.000 0.751 107 G HN 0.841 nan 8.290 nan 0.000 0.567 108 E N -0.109 120.069 120.200 -0.036 0.000 2.318 108 E HA 0.122 4.472 4.350 0.002 0.000 0.193 108 E C 1.117 177.702 176.600 -0.026 0.000 0.998 108 E CA -0.287 56.095 56.400 -0.029 0.000 0.859 108 E CB 0.033 29.721 29.700 -0.021 0.000 0.812 108 E HN 0.666 nan 8.360 nan 0.000 0.492 109 I N 0.303 120.861 120.570 -0.020 0.000 2.556 109 I HA 0.144 4.315 4.170 0.002 0.000 0.284 109 I C 0.501 176.601 176.117 -0.027 0.000 1.114 109 I CA -0.579 60.715 61.300 -0.011 0.000 1.418 109 I CB 0.579 38.583 38.000 0.008 0.000 1.394 109 I HN -0.123 nan 8.210 nan 0.000 0.552 110 R N 5.687 126.171 120.500 -0.028 0.000 2.726 110 R HA 0.538 4.879 4.340 0.002 0.000 0.272 110 R C -0.657 175.601 176.300 -0.070 0.000 1.097 110 R CA -0.334 55.733 56.100 -0.056 0.000 1.198 110 R CB 0.700 30.972 30.300 -0.046 0.000 1.114 110 R HN 0.708 nan 8.270 nan 0.000 0.550 111 M N 0.737 120.258 119.600 -0.131 0.000 2.523 111 M HA 0.137 4.618 4.480 0.002 0.000 0.287 111 M C -1.014 175.127 176.300 -0.265 0.000 1.160 111 M CA -0.548 54.651 55.300 -0.168 0.000 0.902 111 M CB 1.942 34.423 32.600 -0.198 0.000 1.752 111 M HN 0.848 nan 8.290 nan 0.000 0.504 112 T N -2.622 111.802 114.554 -0.218 0.000 2.945 112 T HA 0.548 4.899 4.350 0.002 0.000 0.286 112 T C 0.664 175.210 174.700 -0.258 0.000 1.025 112 T CA -0.467 61.471 62.100 -0.270 0.000 1.039 112 T CB 1.050 69.868 68.868 -0.083 0.000 1.068 112 T HN 0.730 nan 8.240 nan 0.000 0.497 113 W N 0.956 122.259 121.300 0.005 0.000 2.392 113 W HA 0.129 4.791 4.660 0.004 0.000 0.279 113 W C 2.485 179.007 176.519 0.006 0.000 1.225 113 W CA 0.469 57.817 57.345 0.005 0.000 1.233 113 W CB -0.566 28.909 29.460 0.025 0.000 1.122 113 W HN 0.964 nan 8.180 nan 0.000 0.561 114 G N 0.374 109.285 108.800 0.186 0.000 2.422 114 G HA2 -0.213 3.748 3.960 0.002 0.000 0.218 114 G HA3 -0.213 3.748 3.960 0.002 0.000 0.218 114 G C 1.337 176.271 174.900 0.057 0.000 1.140 114 G CA 0.888 46.057 45.100 0.115 0.000 0.775 114 G HN 0.293 nan 8.290 nan 0.000 0.545 115 E N -0.367 119.841 120.200 0.014 0.000 2.072 115 E HA -0.063 4.287 4.350 0.002 0.000 0.190 115 E C 2.403 178.978 176.600 -0.041 0.000 0.982 115 E CA 0.582 56.971 56.400 -0.017 0.000 0.803 115 E CB -0.149 29.531 29.700 -0.033 0.000 0.755 115 E HN 0.350 nan 8.360 nan 0.000 0.453 116 L N 1.072 122.268 121.223 -0.046 0.000 2.046 116 L HA -0.171 4.169 4.340 0.002 0.000 0.208 116 L C 2.189 179.006 176.870 -0.087 0.000 1.077 116 L CA 1.292 56.063 54.840 -0.114 0.000 0.747 116 L CB -0.410 41.562 42.059 -0.146 0.000 0.896 116 L HN 0.082 nan 8.230 nan 0.000 0.432 117 L N -0.372 120.880 121.223 0.049 0.000 2.046 117 L HA -0.215 4.126 4.340 0.002 0.000 0.208 117 L C 2.096 179.022 176.870 0.092 0.000 1.077 117 L CA 1.811 56.739 54.840 0.147 0.000 0.747 117 L CB -0.935 41.221 42.059 0.162 0.000 0.896 117 L HN 0.319 nan 8.230 nan 0.000 0.432 118 D N -0.755 119.657 120.400 0.021 0.000 2.104 118 D HA -0.186 4.455 4.640 0.002 0.000 0.194 118 D C 2.244 178.498 176.300 -0.076 0.000 0.994 118 D CA 1.233 55.218 54.000 -0.025 0.000 0.830 118 D CB -0.106 40.671 40.800 -0.038 0.000 0.959 118 D HN 0.162 nan 8.370 nan 0.000 0.452 119 I N 0.160 120.657 120.570 -0.121 0.000 2.142 119 I HA -0.257 3.914 4.170 0.002 0.000 0.240 119 I C 2.302 178.272 176.117 -0.245 0.000 1.078 119 I CA 1.032 62.230 61.300 -0.171 0.000 1.343 119 I CB -1.401 36.403 38.000 -0.328 0.000 1.046 119 I HN 0.092 nan 8.210 nan 0.000 0.405 120 Y N 2.791 122.763 120.300 -0.547 0.000 2.165 120 Y HA -0.269 4.282 4.550 0.001 0.000 0.286 120 Y C 2.393 178.179 175.900 -0.191 0.000 1.155 120 Y CA 1.804 59.560 58.100 -0.574 0.000 1.164 120 Y CB -0.494 37.880 38.460 -0.144 0.000 0.978 120 Y HN 0.230 nan 8.280 nan 0.000 0.513 121 N N 0.716 119.323 118.700 -0.155 0.000 2.166 121 N HA -0.196 4.545 4.740 0.002 0.000 0.186 121 N C 1.861 177.266 175.510 -0.176 0.000 1.019 121 N CA 1.565 54.507 53.050 -0.181 0.000 0.856 121 N CB -0.461 38.003 38.487 -0.038 0.000 0.993 121 N HN 0.459 nan 8.380 nan 0.000 0.426 122 K N 0.774 121.111 120.400 -0.104 0.000 2.097 122 K HA -0.014 4.307 4.320 0.002 0.000 0.206 122 K C 1.844 178.436 176.600 -0.014 0.000 1.049 122 K CA 1.203 57.475 56.287 -0.026 0.000 0.933 122 K CB -0.030 32.482 32.500 0.021 0.000 0.717 122 K HN 0.110 nan 8.250 nan 0.000 0.442 123 A N 0.990 123.738 122.820 -0.120 0.000 1.930 123 A HA -0.093 4.227 4.320 0.002 0.000 0.217 123 A C 1.908 179.334 177.584 -0.263 0.000 1.175 123 A CA 0.997 52.856 52.037 -0.297 0.000 0.627 123 A CB -0.330 18.463 19.000 -0.346 0.000 0.815 123 A HN 0.248 nan 8.150 nan 0.000 0.443 124 I N 0.156 120.513 120.570 -0.355 0.000 2.315 124 I HA -0.150 4.021 4.170 0.002 0.000 0.248 124 I C 2.795 178.809 176.117 -0.172 0.000 1.117 124 I CA 0.980 62.098 61.300 -0.304 0.000 1.404 124 I CB -1.476 36.275 38.000 -0.415 0.000 1.071 124 I HN 0.334 nan 8.210 nan 0.000 0.419 125 A N 0.288 123.024 122.820 -0.141 0.000 2.067 125 A HA -0.129 4.192 4.320 0.002 0.000 0.219 125 A C 2.198 179.743 177.584 -0.065 0.000 1.158 125 A CA 1.008 52.994 52.037 -0.085 0.000 0.661 125 A CB -0.484 18.476 19.000 -0.067 0.000 0.801 125 A HN 0.373 nan 8.150 nan 0.000 0.452 126 R N -1.106 119.349 120.500 -0.075 0.000 2.426 126 R HA 0.201 4.542 4.340 0.002 0.000 0.263 126 R C -0.244 176.011 176.300 -0.074 0.000 0.961 126 R CA -0.035 56.032 56.100 -0.056 0.000 1.086 126 R CB -0.004 30.273 30.300 -0.038 0.000 1.186 126 R HN 0.406 nan 8.270 nan 0.000 0.537 127 K N 0.731 121.078 120.400 -0.089 0.000 3.071 127 K HA -0.177 4.144 4.320 0.002 0.000 0.265 127 K C -0.714 175.825 176.600 -0.101 0.000 1.060 127 K CA 1.003 57.239 56.287 -0.084 0.000 0.767 127 K CB -1.373 31.092 32.500 -0.057 0.000 1.241 127 K HN 0.430 nan 8.250 nan 0.000 0.486 128 S N -1.198 114.425 115.700 -0.130 0.000 2.627 128 S HA 0.569 5.040 4.470 0.002 0.000 0.283 128 S C -0.361 174.162 174.600 -0.128 0.000 1.127 128 S CA -1.366 56.745 58.200 -0.149 0.000 0.863 128 S CB 2.073 65.170 63.200 -0.171 0.000 1.121 128 S HN 0.156 nan 8.310 nan 0.000 0.479 129 K N 0.136 120.435 120.400 -0.169 0.000 2.276 129 K HA 0.372 4.693 4.320 0.002 0.000 0.259 129 K C -1.043 175.673 176.600 0.193 0.000 1.001 129 K CA -0.112 56.140 56.287 -0.059 0.000 0.927 129 K CB 0.249 32.519 32.500 -0.385 0.000 0.969 129 K HN 0.543 nan 8.250 nan 0.000 0.490 130 F N 2.577 122.703 119.950 0.294 0.000 2.520 130 F HA 0.473 5.001 4.527 0.001 0.000 0.322 130 F C -0.930 175.138 175.800 0.446 0.000 1.103 130 F CA -0.989 57.218 58.000 0.346 0.000 0.926 130 F CB 1.390 40.662 39.000 0.454 0.000 1.154 130 F HN 0.389 nan 8.300 nan 0.000 0.453 131 M N 7.678 126.997 119.600 -0.467 0.000 2.393 131 M HA 0.499 4.980 4.480 0.002 0.000 0.299 131 M C -2.237 173.678 176.300 -0.642 0.000 1.103 131 M CA -1.093 53.914 55.300 -0.489 0.000 0.910 131 M CB 1.797 34.164 32.600 -0.389 0.000 1.659 131 M HN 0.728 nan 8.290 nan 0.000 0.445 132 L N 4.438 125.424 121.223 -0.395 0.000 2.289 132 L HA 0.829 5.170 4.340 0.002 0.000 0.285 132 L C -0.945 175.962 176.870 0.061 0.000 1.049 132 L CA 0.125 54.905 54.840 -0.099 0.000 0.804 132 L CB 1.486 43.546 42.059 0.003 0.000 1.195 132 L HN 0.772 nan 8.230 nan 0.000 0.428 133 A N 6.752 129.584 122.820 0.021 0.000 2.287 133 A HA 0.684 5.005 4.320 0.002 0.000 0.317 133 A C -0.674 176.833 177.584 -0.129 0.000 1.220 133 A CA -0.458 51.502 52.037 -0.129 0.000 0.835 133 A CB 0.225 19.157 19.000 -0.113 0.000 1.180 133 A HN 0.684 nan 8.150 nan 0.000 0.500 134 I N 3.192 123.688 120.570 -0.123 0.000 2.330 134 I HA 0.298 4.469 4.170 0.002 0.000 0.289 134 I C -0.197 175.837 176.117 -0.139 0.000 1.001 134 I CA -0.736 60.511 61.300 -0.088 0.000 1.193 134 I CB 1.708 39.695 38.000 -0.021 0.000 1.345 134 I HN 0.395 nan 8.210 nan 0.000 0.461 135 V N 7.083 126.925 119.914 -0.119 0.000 2.407 135 V HA 0.296 4.417 4.120 0.002 0.000 0.278 135 V C -0.297 175.729 176.094 -0.114 0.000 1.037 135 V CA -0.310 61.915 62.300 -0.125 0.000 0.900 135 V CB 1.485 33.266 31.823 -0.071 0.000 0.983 135 V HN 0.845 nan 8.190 nan 0.000 0.459 136 D N 4.423 124.742 120.400 -0.134 0.000 2.511 136 D HA 0.222 4.863 4.640 0.002 0.000 0.276 136 D C 1.202 177.415 176.300 -0.146 0.000 1.220 136 D CA 0.183 54.115 54.000 -0.114 0.000 1.077 136 D CB 0.857 41.600 40.800 -0.094 0.000 1.126 136 D HN 0.513 nan 8.370 nan 0.000 0.583 137 S N -1.678 113.950 115.700 -0.119 0.000 2.515 137 S HA -0.097 4.374 4.470 0.002 0.000 0.231 137 S C 0.923 175.426 174.600 -0.162 0.000 0.987 137 S CA 0.384 58.508 58.200 -0.127 0.000 0.936 137 S CB -0.570 62.577 63.200 -0.089 0.000 0.766 137 S HN 0.573 nan 8.310 nan 0.000 0.528 138 E N 0.695 120.792 120.200 -0.172 0.000 2.463 138 E HA 0.288 4.639 4.350 0.002 0.000 0.193 138 E C 1.093 177.512 176.600 -0.302 0.000 1.041 138 E CA 0.132 56.423 56.400 -0.182 0.000 0.879 138 E CB 0.074 29.703 29.700 -0.118 0.000 0.997 138 E HN 0.672 nan 8.360 nan 0.000 0.478 139 G N 2.131 110.654 108.800 -0.463 0.000 2.159 139 G HA2 -0.208 3.753 3.960 0.002 0.000 0.256 139 G HA3 -0.208 3.753 3.960 0.002 0.000 0.256 139 G C -0.189 174.451 174.900 -0.435 0.000 0.977 139 G CA 0.093 44.678 45.100 -0.858 0.000 0.652 139 G HN 0.220 nan 8.290 nan 0.000 0.531 140 D N -0.028 120.224 120.400 -0.248 0.000 2.304 140 D HA 0.517 5.158 4.640 0.002 0.000 0.247 140 D C 0.464 176.667 176.300 -0.162 0.000 1.089 140 D CA 0.078 53.989 54.000 -0.148 0.000 0.910 140 D CB 2.077 42.815 40.800 -0.105 0.000 1.199 140 D HN 0.172 nan 8.370 nan 0.000 0.426 141 V N 1.102 120.919 119.914 -0.162 0.000 2.604 141 V HA 0.512 4.633 4.120 0.002 0.000 0.305 141 V C 0.383 176.226 176.094 -0.418 0.000 1.043 141 V CA -0.763 61.351 62.300 -0.311 0.000 0.888 141 V CB 1.792 33.404 31.823 -0.351 0.000 0.995 141 V HN 0.714 nan 8.190 nan 0.000 0.429 142 T N 0.727 114.990 114.554 -0.484 0.000 2.908 142 T HA 0.803 5.153 4.350 0.002 0.000 0.290 142 T C -1.235 173.024 174.700 -0.735 0.000 1.034 142 T CA -0.697 61.117 62.100 -0.476 0.000 1.010 142 T CB 1.704 70.464 68.868 -0.180 0.000 1.068 142 T HN 0.362 nan 8.240 nan 0.000 0.481 143 Y N -0.013 119.993 120.300 -0.491 0.000 2.446 143 Y HA 0.641 5.192 4.550 0.002 0.000 0.345 143 Y C -0.973 174.441 175.900 -0.809 0.000 0.984 143 Y CA -1.170 56.665 58.100 -0.442 0.000 1.058 143 Y CB 2.026 40.269 38.460 -0.362 0.000 1.220 143 Y HN 0.696 nan 8.280 nan 0.000 0.455 144 Y N 0.245 120.544 120.300 -0.001 0.000 2.396 144 Y HA 0.281 4.832 4.550 0.002 0.000 0.332 144 Y C -0.220 175.654 175.900 -0.044 0.000 1.034 144 Y CA -1.268 56.825 58.100 -0.011 0.000 1.057 144 Y CB 1.821 40.292 38.460 0.018 0.000 1.220 144 Y HN 0.545 nan 8.280 nan 0.000 0.440 145 E N 3.183 123.443 120.200 0.100 0.000 2.354 145 E HA 0.320 4.671 4.350 0.002 0.000 0.269 145 E C -1.759 175.001 176.600 0.267 0.000 1.036 145 E CA -0.400 56.075 56.400 0.126 0.000 0.876 145 E CB 0.858 30.637 29.700 0.131 0.000 1.009 145 E HN 0.565 nan 8.360 nan 0.000 0.416 146 F N 4.676 124.724 119.950 0.163 0.000 2.536 146 F HA 0.433 4.961 4.527 0.003 0.000 0.322 146 F C -1.071 174.835 175.800 0.176 0.000 1.144 146 F CA -0.612 57.500 58.000 0.188 0.000 0.924 146 F CB 0.896 40.101 39.000 0.341 0.000 1.181 146 F HN 0.470 nan 8.300 nan 0.000 0.438 147 R N 4.583 124.839 120.500 -0.408 0.000 2.626 147 R HA 0.403 4.744 4.340 0.002 0.000 0.274 147 R C -1.759 174.270 176.300 -0.452 0.000 1.031 147 R CA -1.252 54.696 56.100 -0.254 0.000 0.898 147 R CB 1.842 32.177 30.300 0.058 0.000 1.222 147 R HN 0.613 nan 8.270 nan 0.000 0.455 148 K N 3.200 123.437 120.400 -0.271 0.000 2.326 148 K HA 0.248 4.569 4.320 0.002 0.000 0.275 148 K C -0.587 175.961 176.600 -0.086 0.000 1.018 148 K CA -0.388 55.786 56.287 -0.189 0.000 0.962 148 K CB 0.669 33.191 32.500 0.038 0.000 0.953 148 K HN 0.549 nan 8.250 nan 0.000 0.475 149 L N 0.000 121.165 121.223 -0.096 0.000 2.949 149 L HA 0.000 4.341 4.340 0.002 0.000 0.249 149 L CA 0.000 54.807 54.840 -0.055 0.000 0.813 149 L CB 0.000 42.020 42.059 -0.065 0.000 0.961 149 L HN 0.000 nan 8.230 nan 0.000 0.502