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 2e9x_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFCEKAMELI RELHRAPEGQ LPAFNEDGLR QVLEEMKALY EQNQSDVNEA DATA SEQUENCE KSGGRSDLIP TIKFRHCSLL RNRRCTVAYL YDRLLRIRAL RWEYGSVLPN DATA SEQUENCE ALRFHMAAEE MEWFNNYKRS LATYMRSLGG DEGLDITQDM KPPK 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 0.000 176.239 176.300 -0.101 0.000 1.140 1 M CA 0.000 55.187 55.300 -0.188 0.000 0.988 1 M CB 0.000 32.364 32.600 -0.394 0.000 1.302 2 F N 1.643 121.632 119.950 0.064 0.000 2.480 2 F HA 0.339 4.867 4.527 0.000 0.000 0.319 2 F C 1.200 176.991 175.800 -0.016 0.000 1.230 2 F CA 0.166 58.182 58.000 0.026 0.000 1.285 2 F CB 0.337 39.359 39.000 0.036 0.000 1.208 2 F HN 0.792 nan 8.300 nan 0.000 0.579 3 C N 0.086 119.501 119.300 0.191 0.000 4.320 3 C HA -0.212 4.248 4.460 0.001 0.000 0.281 3 C C 1.882 176.884 174.990 0.021 0.000 1.432 3 C CA 0.292 59.346 59.018 0.060 0.000 1.884 3 C CB -2.541 25.216 27.740 0.028 0.000 1.378 3 C HN 0.872 nan 8.230 nan 0.000 0.771 4 E N 0.908 121.126 120.200 0.030 0.000 2.072 4 E HA -0.148 4.203 4.350 0.001 0.000 0.190 4 E C 1.988 178.575 176.600 -0.021 0.000 0.982 4 E CA 1.507 57.906 56.400 -0.000 0.000 0.803 4 E CB -0.141 29.560 29.700 0.002 0.000 0.755 4 E HN 0.701 nan 8.360 nan 0.000 0.453 5 K N 1.546 121.934 120.400 -0.019 0.000 2.097 5 K HA -0.048 4.273 4.320 0.001 0.000 0.206 5 K C 1.936 178.484 176.600 -0.088 0.000 1.049 5 K CA 1.330 57.587 56.287 -0.051 0.000 0.933 5 K CB -0.453 32.021 32.500 -0.043 0.000 0.717 5 K HN 0.070 nan 8.250 nan 0.000 0.442 6 A N 0.304 123.078 122.820 -0.077 0.000 1.933 6 A HA -0.148 4.173 4.320 0.001 0.000 0.218 6 A C 2.025 179.548 177.584 -0.102 0.000 1.175 6 A CA 1.711 53.685 52.037 -0.105 0.000 0.628 6 A CB -0.462 18.494 19.000 -0.074 0.000 0.814 6 A HN 0.278 nan 8.150 nan 0.000 0.444 7 M N -0.248 119.311 119.600 -0.069 0.000 2.279 7 M HA -0.102 4.378 4.480 0.001 0.000 0.264 7 M C 1.773 178.035 176.300 -0.063 0.000 1.062 7 M CA 1.131 56.397 55.300 -0.058 0.000 1.099 7 M CB -1.322 31.252 32.600 -0.043 0.000 1.394 7 M HN 0.541 nan 8.290 nan 0.000 0.426 8 E N 0.086 120.238 120.200 -0.081 0.000 2.106 8 E HA -0.137 4.213 4.350 0.001 0.000 0.192 8 E C 2.151 178.683 176.600 -0.113 0.000 0.984 8 E CA 0.853 57.203 56.400 -0.084 0.000 0.806 8 E CB -0.087 29.559 29.700 -0.091 0.000 0.750 8 E HN 0.452 nan 8.360 nan 0.000 0.458 9 L N 0.852 121.955 121.223 -0.199 0.000 1.989 9 L HA -0.223 4.117 4.340 0.001 0.000 0.211 9 L C 2.432 179.270 176.870 -0.053 0.000 1.071 9 L CA 0.743 55.384 54.840 -0.331 0.000 0.749 9 L CB -0.436 41.218 42.059 -0.675 0.000 0.890 9 L HN 0.205 nan 8.230 nan 0.000 0.431 10 I N -0.156 120.405 120.570 -0.015 0.000 2.179 10 I HA -0.265 3.905 4.170 0.001 0.000 0.242 10 I C 2.736 178.898 176.117 0.076 0.000 1.088 10 I CA 1.569 62.908 61.300 0.065 0.000 1.357 10 I CB -1.236 36.772 38.000 0.012 0.000 1.051 10 I HN 0.319 nan 8.210 nan 0.000 0.409 11 R N 0.530 121.050 120.500 0.032 0.000 2.073 11 R HA -0.210 4.131 4.340 0.001 0.000 0.234 11 R C 2.187 178.532 176.300 0.076 0.000 1.134 11 R CA 1.533 57.665 56.100 0.054 0.000 0.952 11 R CB -0.465 29.845 30.300 0.016 0.000 0.850 11 R HN 0.498 nan 8.270 nan 0.000 0.433 12 E N 1.181 121.408 120.200 0.046 0.000 2.070 12 E HA -0.214 4.136 4.350 0.001 0.000 0.197 12 E C 2.046 178.686 176.600 0.066 0.000 1.004 12 E CA 1.133 57.557 56.400 0.041 0.000 0.805 12 E CB -0.031 29.679 29.700 0.017 0.000 0.744 12 E HN 0.292 nan 8.360 nan 0.000 0.451 13 L N 0.219 121.508 121.223 0.110 0.000 2.027 13 L HA -0.174 4.166 4.340 0.001 0.000 0.206 13 L C 2.883 179.799 176.870 0.075 0.000 1.074 13 L CA 1.378 56.271 54.840 0.087 0.000 0.745 13 L CB -0.630 41.491 42.059 0.104 0.000 0.898 13 L HN 0.391 nan 8.230 nan 0.000 0.433 14 H N 0.647 119.729 119.070 0.020 0.000 2.489 14 H HA -0.114 4.442 4.556 0.001 0.000 0.293 14 H C 2.062 177.395 175.328 0.007 0.000 1.066 14 H CA 1.183 57.238 56.048 0.010 0.000 1.305 14 H CB 0.329 30.097 29.762 0.010 0.000 1.386 14 H HN 0.279 nan 8.280 nan 0.000 0.551 15 R N 0.016 120.533 120.500 0.028 0.000 2.240 15 R HA 0.166 4.506 4.340 0.001 0.000 0.203 15 R C 0.761 177.038 176.300 -0.038 0.000 1.011 15 R CA 0.351 56.445 56.100 -0.011 0.000 1.007 15 R CB 0.434 30.751 30.300 0.028 0.000 0.911 15 R HN 0.070 nan 8.270 nan 0.000 0.468 16 A N 3.724 126.525 122.820 -0.032 0.000 2.410 16 A HA 0.242 4.562 4.320 0.001 0.000 0.292 16 A C -2.046 175.511 177.584 -0.046 0.000 1.232 16 A CA -1.347 50.676 52.037 -0.023 0.000 0.893 16 A CB -0.105 18.892 19.000 -0.006 0.000 1.131 16 A HN 0.005 nan 8.150 nan 0.000 0.530 17 P HA 0.179 nan 4.420 nan 0.000 0.276 17 P C -0.318 176.972 177.300 -0.017 0.000 1.252 17 P CA -0.162 62.914 63.100 -0.041 0.000 0.802 17 P CB 0.414 32.097 31.700 -0.028 0.000 1.035 18 E N 0.000 120.189 120.200 -0.019 0.000 2.328 18 E HA -0.261 4.089 4.350 0.001 0.000 0.233 18 E C 0.911 177.520 176.600 0.013 0.000 1.219 18 E CA 0.604 57.004 56.400 -0.001 0.000 0.717 18 E CB -2.162 27.546 29.700 0.014 0.000 1.210 18 E HN 0.944 nan 8.360 nan 0.000 0.381 19 G N 0.222 109.020 108.800 -0.003 0.000 2.175 19 G HA2 -0.420 3.541 3.960 0.001 0.000 0.265 19 G HA3 -0.420 3.541 3.960 0.001 0.000 0.265 19 G C 0.264 175.179 174.900 0.026 0.000 0.979 19 G CA 0.817 45.920 45.100 0.005 0.000 0.663 19 G HN 0.442 nan 8.290 nan 0.000 0.533 20 Q N -0.950 118.870 119.800 0.033 0.000 2.333 20 Q HA 0.336 4.676 4.340 0.001 0.000 0.299 20 Q C 0.197 176.223 176.000 0.043 0.000 1.067 20 Q CA 0.097 55.932 55.803 0.053 0.000 0.943 20 Q CB 0.701 29.471 28.738 0.053 0.000 1.233 20 Q HN 0.370 nan 8.270 nan 0.000 0.401 21 L N 6.324 127.588 121.223 0.070 0.000 2.277 21 L HA 0.404 4.744 4.340 0.001 0.000 0.284 21 L C -2.257 174.689 176.870 0.126 0.000 1.028 21 L CA -1.836 53.043 54.840 0.065 0.000 0.835 21 L CB 0.914 43.007 42.059 0.056 0.000 1.215 21 L HN 0.469 nan 8.230 nan 0.000 0.425 22 P HA 0.241 nan 4.420 nan 0.000 0.276 22 P C -0.821 176.324 177.300 -0.260 0.000 1.261 22 P CA -0.635 62.400 63.100 -0.110 0.000 0.800 22 P CB 0.810 32.468 31.700 -0.070 0.000 1.066 23 A N 1.559 123.998 122.820 -0.636 0.000 2.565 23 A HA 0.029 4.349 4.320 0.001 0.000 0.237 23 A C 0.122 177.649 177.584 -0.096 0.000 1.053 23 A CA -0.158 51.606 52.037 -0.456 0.000 0.755 23 A CB -0.985 17.744 19.000 -0.452 0.000 0.980 23 A HN 0.520 nan 8.150 nan 0.000 0.506 24 F N 2.947 122.826 119.950 -0.119 0.000 2.602 24 F HA 0.027 4.554 4.527 0.000 0.000 0.385 24 F C 0.906 176.708 175.800 0.002 0.000 1.063 24 F CA 0.260 58.254 58.000 -0.009 0.000 1.233 24 F CB 0.369 39.353 39.000 -0.027 0.000 1.067 24 F HN 0.633 nan 8.300 nan 0.000 0.564 25 N N 5.983 124.433 118.700 -0.416 0.000 2.968 25 N HA -0.018 4.722 4.740 0.001 0.000 0.271 25 N C 1.016 176.303 175.510 -0.371 0.000 1.174 25 N CA 0.119 52.970 53.050 -0.331 0.000 1.096 25 N CB 0.075 38.345 38.487 -0.361 0.000 1.403 25 N HN 0.809 nan 8.380 nan 0.000 0.522 26 E N 0.602 120.762 120.200 -0.068 0.000 2.077 26 E HA -0.188 4.163 4.350 0.001 0.000 0.193 26 E C 0.180 176.777 176.600 -0.005 0.000 0.989 26 E CA 0.921 57.379 56.400 0.095 0.000 0.800 26 E CB 0.057 29.885 29.700 0.213 0.000 0.746 26 E HN 0.336 nan 8.360 nan 0.000 0.452 27 D N 1.193 121.570 120.400 -0.039 0.000 2.117 27 D HA -0.084 4.557 4.640 0.001 0.000 0.198 27 D C 2.144 178.393 176.300 -0.084 0.000 0.982 27 D CA 1.514 55.487 54.000 -0.044 0.000 0.828 27 D CB -0.583 40.194 40.800 -0.039 0.000 0.967 27 D HN 0.380 nan 8.370 nan 0.000 0.464 28 G N 1.433 110.145 108.800 -0.147 0.000 2.421 28 G HA2 -0.218 3.743 3.960 0.001 0.000 0.216 28 G HA3 -0.218 3.743 3.960 0.001 0.000 0.216 28 G C 1.667 176.449 174.900 -0.197 0.000 1.171 28 G CA 0.193 45.178 45.100 -0.192 0.000 0.775 28 G HN 0.236 nan 8.290 nan 0.000 0.543 29 L N 0.173 121.259 121.223 -0.228 0.000 2.012 29 L HA -0.073 4.267 4.340 0.001 0.000 0.210 29 L C 2.961 179.791 176.870 -0.066 0.000 1.073 29 L CA 1.963 56.707 54.840 -0.160 0.000 0.748 29 L CB -0.358 41.639 42.059 -0.104 0.000 0.891 29 L HN 0.294 nan 8.230 nan 0.000 0.431 30 R N -0.349 120.129 120.500 -0.036 0.000 2.083 30 R HA -0.220 4.120 4.340 0.001 0.000 0.237 30 R C 2.232 178.518 176.300 -0.023 0.000 1.137 30 R CA 1.913 58.006 56.100 -0.011 0.000 0.951 30 R CB -0.180 30.122 30.300 0.003 0.000 0.851 30 R HN 0.526 nan 8.270 nan 0.000 0.434 31 Q N -0.353 119.424 119.800 -0.038 0.000 2.170 31 Q HA -0.115 4.225 4.340 0.001 0.000 0.203 31 Q C 2.151 178.131 176.000 -0.033 0.000 0.976 31 Q CA 1.522 57.307 55.803 -0.031 0.000 0.858 31 Q CB 0.113 28.830 28.738 -0.036 0.000 0.907 31 Q HN 0.239 nan 8.270 nan 0.000 0.433 32 V N 1.036 120.917 119.914 -0.056 0.000 2.323 32 V HA -0.217 3.903 4.120 0.001 0.000 0.244 32 V C 2.157 178.224 176.094 -0.044 0.000 1.041 32 V CA 1.334 63.600 62.300 -0.057 0.000 1.025 32 V CB -0.405 31.367 31.823 -0.086 0.000 0.656 32 V HN 0.332 nan 8.190 nan 0.000 0.451 33 L N -0.225 120.975 121.223 -0.037 0.000 2.131 33 L HA -0.202 4.138 4.340 0.001 0.000 0.210 33 L C 2.542 179.400 176.870 -0.021 0.000 1.092 33 L CA 1.632 56.456 54.840 -0.027 0.000 0.759 33 L CB -0.562 41.489 42.059 -0.013 0.000 0.903 33 L HN 0.431 nan 8.230 nan 0.000 0.435 34 E N -0.385 119.806 120.200 -0.014 0.000 2.152 34 E HA -0.232 4.118 4.350 0.001 0.000 0.192 34 E C 1.995 178.592 176.600 -0.006 0.000 0.983 34 E CA 0.751 57.149 56.400 -0.004 0.000 0.818 34 E CB 0.034 29.735 29.700 0.002 0.000 0.758 34 E HN 0.464 nan 8.360 nan 0.000 0.467 35 E N 0.783 120.974 120.200 -0.016 0.000 2.072 35 E HA -0.162 4.188 4.350 0.001 0.000 0.191 35 E C 2.072 178.630 176.600 -0.071 0.000 0.985 35 E CA 0.798 57.180 56.400 -0.029 0.000 0.801 35 E CB 0.073 29.763 29.700 -0.017 0.000 0.750 35 E HN 0.214 nan 8.360 nan 0.000 0.452 36 M N 0.506 120.069 119.600 -0.061 0.000 2.159 36 M HA -0.154 4.326 4.480 0.001 0.000 0.263 36 M C 2.443 178.738 176.300 -0.008 0.000 1.063 36 M CA 1.304 56.568 55.300 -0.061 0.000 1.110 36 M CB -0.190 32.373 32.600 -0.062 0.000 1.374 36 M HN -0.021 nan 8.290 nan 0.000 0.411 37 K N 0.881 121.284 120.400 0.005 0.000 2.002 37 K HA -0.150 4.170 4.320 0.001 0.000 0.209 37 K C 2.035 178.682 176.600 0.078 0.000 1.048 37 K CA 1.603 57.923 56.287 0.055 0.000 0.930 37 K CB -0.157 32.363 32.500 0.034 0.000 0.714 37 K HN 0.240 nan 8.250 nan 0.000 0.438 38 A N 1.683 124.518 122.820 0.026 0.000 1.873 38 A HA -0.182 4.138 4.320 0.001 0.000 0.218 38 A C 2.221 179.798 177.584 -0.013 0.000 1.193 38 A CA 1.734 53.779 52.037 0.013 0.000 0.629 38 A CB -0.895 18.110 19.000 0.008 0.000 0.826 38 A HN 0.375 nan 8.150 nan 0.000 0.447 39 L N -2.164 119.012 121.223 -0.078 0.000 2.043 39 L HA -0.251 4.089 4.340 0.001 0.000 0.212 39 L C 2.640 179.504 176.870 -0.009 0.000 1.075 39 L CA 2.069 56.827 54.840 -0.138 0.000 0.752 39 L CB -0.662 41.236 42.059 -0.268 0.000 0.891 39 L HN 0.632 nan 8.230 nan 0.000 0.432 40 Y N 0.893 121.152 120.300 -0.068 0.000 2.242 40 Y HA -0.233 4.318 4.550 0.001 0.000 0.291 40 Y C 2.424 178.315 175.900 -0.015 0.000 1.137 40 Y CA 1.641 59.724 58.100 -0.028 0.000 1.181 40 Y CB -0.126 38.321 38.460 -0.022 0.000 0.989 40 Y HN 0.204 nan 8.280 nan 0.000 0.527 41 E N -0.306 119.852 120.200 -0.070 0.000 2.072 41 E HA -0.233 4.118 4.350 0.001 0.000 0.191 41 E C 2.160 178.681 176.600 -0.131 0.000 0.985 41 E CA 1.397 57.717 56.400 -0.135 0.000 0.801 41 E CB -0.165 29.526 29.700 -0.016 0.000 0.750 41 E HN 0.627 nan 8.360 nan 0.000 0.452 42 Q N 0.373 120.131 119.800 -0.071 0.000 2.124 42 Q HA -0.138 4.203 4.340 0.001 0.000 0.202 42 Q C 1.814 177.777 176.000 -0.061 0.000 0.977 42 Q CA 0.921 56.698 55.803 -0.044 0.000 0.850 42 Q CB -0.081 28.657 28.738 -0.001 0.000 0.901 42 Q HN 0.134 nan 8.270 nan 0.000 0.429 43 N N -0.013 118.634 118.700 -0.089 0.000 2.270 43 N HA -0.107 4.633 4.740 0.001 0.000 0.181 43 N C 1.670 177.094 175.510 -0.143 0.000 1.016 43 N CA 0.731 53.732 53.050 -0.080 0.000 0.870 43 N CB 0.125 38.587 38.487 -0.041 0.000 0.979 43 N HN 0.164 nan 8.380 nan 0.000 0.431 44 Q N 0.037 119.680 119.800 -0.261 0.000 2.050 44 Q HA -0.084 4.256 4.340 0.001 0.000 0.202 44 Q C 2.086 178.000 176.000 -0.143 0.000 0.980 44 Q CA 1.582 57.224 55.803 -0.268 0.000 0.840 44 Q CB -0.517 27.985 28.738 -0.394 0.000 0.898 44 Q HN 0.535 nan 8.270 nan 0.000 0.424 45 S N 0.610 116.242 115.700 -0.113 0.000 2.368 45 S HA -0.133 4.338 4.470 0.001 0.000 0.224 45 S C 1.417 175.988 174.600 -0.050 0.000 1.029 45 S CA 1.339 59.498 58.200 -0.068 0.000 0.988 45 S CB -0.234 62.935 63.200 -0.051 0.000 0.838 45 S HN 0.170 nan 8.310 nan 0.000 0.462 46 D N 1.570 121.943 120.400 -0.046 0.000 2.144 46 D HA -0.004 4.636 4.640 0.001 0.000 0.200 46 D C 1.890 178.172 176.300 -0.030 0.000 0.978 46 D CA 0.900 54.883 54.000 -0.028 0.000 0.833 46 D CB -0.465 40.326 40.800 -0.015 0.000 0.961 46 D HN 0.310 nan 8.370 nan 0.000 0.470 47 V N 1.124 121.012 119.914 -0.043 0.000 2.913 47 V HA -0.139 3.981 4.120 0.001 0.000 0.260 47 V C 2.048 178.120 176.094 -0.036 0.000 1.098 47 V CA 1.094 63.371 62.300 -0.039 0.000 1.121 47 V CB -0.405 31.386 31.823 -0.053 0.000 0.714 47 V HN 0.298 nan 8.190 nan 0.000 0.487 48 N N 0.404 119.080 118.700 -0.040 0.000 2.305 48 N HA -0.096 4.644 4.740 0.001 0.000 0.179 48 N C 1.796 177.292 175.510 -0.024 0.000 1.019 48 N CA 0.971 54.001 53.050 -0.032 0.000 0.869 48 N CB 0.189 38.654 38.487 -0.037 0.000 1.000 48 N HN 0.540 nan 8.380 nan 0.000 0.431 49 E N 0.081 120.267 120.200 -0.023 0.000 2.268 49 E HA -0.042 4.308 4.350 0.001 0.000 0.195 49 E C 1.160 177.751 176.600 -0.015 0.000 0.995 49 E CA 0.614 57.003 56.400 -0.017 0.000 0.836 49 E CB 0.044 29.734 29.700 -0.016 0.000 0.763 49 E HN 0.364 nan 8.360 nan 0.000 0.491 50 A N 0.662 123.473 122.820 -0.016 0.000 2.251 50 A HA 0.005 4.326 4.320 0.001 0.000 0.209 50 A C 1.842 179.418 177.584 -0.013 0.000 1.187 50 A CA 0.521 52.550 52.037 -0.013 0.000 0.823 50 A CB 0.168 19.160 19.000 -0.013 0.000 0.846 50 A HN -0.069 nan 8.150 nan 0.000 0.486 51 K N -0.927 119.464 120.400 -0.015 0.000 2.425 51 K HA 0.239 4.559 4.320 0.001 0.000 0.201 51 K C -0.114 176.479 176.600 -0.012 0.000 1.128 51 K CA 0.814 57.093 56.287 -0.014 0.000 1.000 51 K CB 0.603 33.093 32.500 -0.016 0.000 0.961 51 K HN 0.087 nan 8.250 nan 0.000 0.555 52 S N -0.272 115.421 115.700 -0.012 0.000 2.472 52 S HA 0.490 4.960 4.470 0.001 0.000 0.191 52 S C -0.027 174.567 174.600 -0.010 0.000 1.244 52 S CA -0.284 57.910 58.200 -0.010 0.000 1.227 52 S CB 1.237 64.431 63.200 -0.011 0.000 1.381 52 S HN 0.370 nan 8.310 nan 0.000 0.394 53 G N 0.163 108.957 108.800 -0.009 0.000 4.589 53 G HA2 0.344 4.305 3.960 0.001 0.000 0.218 53 G HA3 0.344 4.305 3.960 0.001 0.000 0.218 53 G C 0.605 175.501 174.900 -0.008 0.000 0.678 53 G CA 0.213 45.308 45.100 -0.008 0.000 0.859 53 G HN 1.168 nan 8.290 nan 0.000 0.650 54 G N 0.690 109.486 108.800 -0.008 0.000 2.323 54 G HA2 -0.276 3.684 3.960 0.001 0.000 0.292 54 G HA3 -0.276 3.684 3.960 0.001 0.000 0.292 54 G C 0.452 175.348 174.900 -0.007 0.000 1.040 54 G CA 0.383 45.479 45.100 -0.007 0.000 0.942 54 G HN 0.495 nan 8.290 nan 0.000 0.506 55 R N 0.643 121.138 120.500 -0.008 0.000 4.306 55 R HA 0.259 4.600 4.340 0.001 0.000 0.266 55 R C 1.828 178.125 176.300 -0.006 0.000 1.624 55 R CA 0.437 56.533 56.100 -0.008 0.000 1.487 55 R CB -0.086 30.209 30.300 -0.009 0.000 1.441 55 R HN 0.627 nan 8.270 nan 0.000 0.750 56 S N -0.299 115.398 115.700 -0.005 0.000 2.547 56 S HA -0.122 4.348 4.470 0.001 0.000 0.235 56 S C 1.080 175.679 174.600 -0.001 0.000 0.980 56 S CA 0.795 58.993 58.200 -0.003 0.000 0.941 56 S CB -0.038 63.160 63.200 -0.003 0.000 0.763 56 S HN 0.409 nan 8.310 nan 0.000 0.532 57 D N 1.227 121.625 120.400 -0.003 0.000 2.349 57 D HA 0.007 4.648 4.640 0.001 0.000 0.224 57 D C 1.399 177.698 176.300 -0.002 0.000 1.029 57 D CA 0.119 54.117 54.000 -0.002 0.000 0.879 57 D CB -0.231 40.566 40.800 -0.006 0.000 0.906 57 D HN 0.469 nan 8.370 nan 0.000 0.528 58 L N -0.099 121.124 121.223 -0.000 0.000 2.590 58 L HA 0.217 4.558 4.340 0.001 0.000 0.227 58 L C 2.419 179.297 176.870 0.015 0.000 1.099 58 L CA -0.157 54.684 54.840 0.002 0.000 0.872 58 L CB 0.149 42.207 42.059 -0.002 0.000 1.088 58 L HN -0.109 nan 8.230 nan 0.000 0.479 59 I N 1.125 121.703 120.570 0.014 0.000 2.194 59 I HA -0.243 3.927 4.170 0.001 0.000 0.246 59 I C -0.320 175.826 176.117 0.048 0.000 1.093 59 I CA 1.754 63.068 61.300 0.023 0.000 1.355 59 I CB -1.164 36.845 38.000 0.015 0.000 1.046 59 I HN 0.218 nan 8.210 nan 0.000 0.413 60 P HA -0.143 nan 4.420 nan 0.000 0.215 60 P C 1.628 179.000 177.300 0.120 0.000 1.153 60 P CA 1.652 64.798 63.100 0.076 0.000 0.853 60 P CB -0.096 31.631 31.700 0.046 0.000 0.788 61 T N -0.857 113.739 114.554 0.070 0.000 2.867 61 T HA -0.052 4.298 4.350 0.001 0.000 0.268 61 T C 1.741 176.541 174.700 0.167 0.000 1.057 61 T CA 0.892 63.038 62.100 0.076 0.000 1.136 61 T CB -0.763 68.107 68.868 0.003 0.000 0.874 61 T HN 0.066 nan 8.240 nan 0.000 0.466 62 I N 0.707 121.346 120.570 0.115 0.000 2.163 62 I HA -0.151 4.020 4.170 0.001 0.000 0.240 62 I C 2.595 178.805 176.117 0.156 0.000 1.081 62 I CA 1.284 62.648 61.300 0.106 0.000 1.353 62 I CB -0.281 37.746 38.000 0.044 0.000 1.054 62 I HN 0.151 nan 8.210 nan 0.000 0.407 63 K N 0.251 120.742 120.400 0.152 0.000 2.097 63 K HA -0.203 4.118 4.320 0.001 0.000 0.206 63 K C 2.142 178.877 176.600 0.224 0.000 1.049 63 K CA 1.492 57.883 56.287 0.173 0.000 0.933 63 K CB -0.310 32.267 32.500 0.128 0.000 0.717 63 K HN 0.172 nan 8.250 nan 0.000 0.442 64 F N 2.248 122.258 119.950 0.100 0.000 2.069 64 F HA -0.244 4.283 4.527 0.001 0.000 0.298 64 F C 2.290 178.169 175.800 0.130 0.000 1.113 64 F CA 1.581 59.649 58.000 0.113 0.000 1.214 64 F CB 0.058 39.129 39.000 0.117 0.000 0.978 64 F HN -0.097 nan 8.300 nan 0.000 0.474 65 R N -1.367 119.362 120.500 0.382 0.000 2.115 65 R HA -0.189 4.152 4.340 0.001 0.000 0.230 65 R C 2.106 178.444 176.300 0.064 0.000 1.111 65 R CA 1.426 57.635 56.100 0.182 0.000 0.976 65 R CB -0.890 29.490 30.300 0.133 0.000 0.870 65 R HN 0.422 nan 8.270 nan 0.000 0.445 66 H N 0.240 119.326 119.070 0.026 0.000 2.357 66 H HA -0.076 4.480 4.556 0.001 0.000 0.301 66 H C 1.925 177.233 175.328 -0.034 0.000 1.082 66 H CA 1.629 57.679 56.048 0.003 0.000 1.342 66 H CB -0.190 29.585 29.762 0.022 0.000 1.389 66 H HN 0.113 nan 8.280 nan 0.000 0.511 67 C N -0.380 118.857 119.300 -0.106 0.000 2.440 67 C HA -0.068 4.393 4.460 0.001 0.000 0.278 67 C C 2.990 177.855 174.990 -0.208 0.000 1.295 67 C CA 1.309 60.215 59.018 -0.186 0.000 1.738 67 C CB -0.861 26.787 27.740 -0.153 0.000 1.987 67 C HN 0.618 nan 8.230 nan 0.000 0.492 68 S N 0.945 116.528 115.700 -0.194 0.000 2.402 68 S HA -0.038 4.432 4.470 0.001 0.000 0.229 68 S C 1.687 176.189 174.600 -0.164 0.000 1.021 68 S CA 1.046 59.151 58.200 -0.157 0.000 0.974 68 S CB -0.277 62.850 63.200 -0.121 0.000 0.800 68 S HN 0.569 nan 8.310 nan 0.000 0.484 69 L N 0.830 121.940 121.223 -0.188 0.000 2.072 69 L HA -0.010 4.330 4.340 0.001 0.000 0.205 69 L C 2.121 178.885 176.870 -0.176 0.000 1.079 69 L CA 0.963 55.703 54.840 -0.166 0.000 0.752 69 L CB -0.422 41.561 42.059 -0.127 0.000 0.906 69 L HN 0.286 nan 8.230 nan 0.000 0.436 70 L N -0.665 120.411 121.223 -0.246 0.000 2.141 70 L HA -0.178 4.162 4.340 0.001 0.000 0.209 70 L C 2.749 179.537 176.870 -0.136 0.000 1.094 70 L CA 0.698 55.416 54.840 -0.204 0.000 0.763 70 L CB -0.379 41.527 42.059 -0.255 0.000 0.908 70 L HN 0.229 nan 8.230 nan 0.000 0.437 71 R N 0.699 121.120 120.500 -0.132 0.000 2.066 71 R HA -0.109 4.231 4.340 0.001 0.000 0.232 71 R C 2.055 178.308 176.300 -0.078 0.000 1.131 71 R CA 1.483 57.526 56.100 -0.096 0.000 0.955 71 R CB -0.473 29.772 30.300 -0.092 0.000 0.851 71 R HN 0.246 nan 8.270 nan 0.000 0.432 72 N N 0.590 119.240 118.700 -0.083 0.000 2.104 72 N HA -0.202 4.538 4.740 0.001 0.000 0.190 72 N C 1.744 177.216 175.510 -0.064 0.000 1.024 72 N CA 1.479 54.487 53.050 -0.071 0.000 0.853 72 N CB -0.276 38.165 38.487 -0.077 0.000 1.008 72 N HN 0.295 nan 8.380 nan 0.000 0.424 73 R N 1.233 121.691 120.500 -0.071 0.000 2.075 73 R HA -0.012 4.328 4.340 0.001 0.000 0.232 73 R C 2.313 178.587 176.300 -0.043 0.000 1.126 73 R CA 0.921 56.987 56.100 -0.056 0.000 0.963 73 R CB -0.047 30.212 30.300 -0.067 0.000 0.858 73 R HN 0.136 nan 8.270 nan 0.000 0.435 74 R N -0.028 120.441 120.500 -0.052 0.000 2.083 74 R HA -0.158 4.182 4.340 0.001 0.000 0.237 74 R C 2.148 178.436 176.300 -0.020 0.000 1.137 74 R CA 2.018 58.093 56.100 -0.042 0.000 0.951 74 R CB -0.462 29.807 30.300 -0.051 0.000 0.851 74 R HN 0.352 nan 8.270 nan 0.000 0.434 75 C N -0.140 119.145 119.300 -0.025 0.000 2.429 75 C HA -0.049 4.411 4.460 0.001 0.000 0.277 75 C C 2.687 177.693 174.990 0.026 0.000 1.262 75 C CA 1.219 60.232 59.018 -0.008 0.000 1.733 75 C CB -0.893 26.824 27.740 -0.038 0.000 2.010 75 C HN 0.598 nan 8.230 nan 0.000 0.483 76 T N 1.033 115.591 114.554 0.005 0.000 2.674 76 T HA -0.150 4.200 4.350 0.001 0.000 0.265 76 T C 1.849 176.613 174.700 0.106 0.000 1.039 76 T CA 1.847 63.970 62.100 0.038 0.000 1.150 76 T CB -0.332 68.539 68.868 0.005 0.000 0.864 76 T HN 0.361 nan 8.240 nan 0.000 0.427 77 V N 1.685 121.634 119.914 0.059 0.000 2.358 77 V HA -0.138 3.982 4.120 0.001 0.000 0.246 77 V C 2.874 179.021 176.094 0.088 0.000 1.047 77 V CA 1.608 63.944 62.300 0.060 0.000 1.035 77 V CB -1.251 30.575 31.823 0.004 0.000 0.658 77 V HN 0.524 nan 8.190 nan 0.000 0.452 78 A N -0.615 122.249 122.820 0.075 0.000 1.902 78 A HA -0.273 4.047 4.320 0.001 0.000 0.217 78 A C 2.174 179.836 177.584 0.130 0.000 1.181 78 A CA 2.168 54.261 52.037 0.094 0.000 0.623 78 A CB -0.797 18.239 19.000 0.060 0.000 0.818 78 A HN 0.645 nan 8.150 nan 0.000 0.443 79 Y N 0.654 120.957 120.300 0.005 0.000 2.070 79 Y HA -0.211 4.339 4.550 0.001 0.000 0.280 79 Y C 1.986 177.877 175.900 -0.014 0.000 1.148 79 Y CA 2.094 60.181 58.100 -0.022 0.000 1.125 79 Y CB -0.509 37.911 38.460 -0.066 0.000 0.975 79 Y HN 0.204 nan 8.280 nan 0.000 0.492 80 L N -1.101 120.121 121.223 -0.001 0.000 2.079 80 L HA -0.252 4.089 4.340 0.001 0.000 0.210 80 L C 2.348 179.144 176.870 -0.124 0.000 1.081 80 L CA 1.810 56.603 54.840 -0.078 0.000 0.752 80 L CB -0.883 41.240 42.059 0.107 0.000 0.896 80 L HN 0.332 nan 8.230 nan 0.000 0.433 81 Y N 0.898 121.106 120.300 -0.154 0.000 2.200 81 Y HA -0.287 4.264 4.550 0.001 0.000 0.290 81 Y C 2.320 178.094 175.900 -0.209 0.000 1.137 81 Y CA 1.883 59.877 58.100 -0.177 0.000 1.163 81 Y CB -0.223 38.175 38.460 -0.104 0.000 0.988 81 Y HN 0.239 nan 8.280 nan 0.000 0.518 82 D N -0.523 119.798 120.400 -0.132 0.000 2.117 82 D HA -0.182 4.458 4.640 0.001 0.000 0.197 82 D C 2.166 178.280 176.300 -0.310 0.000 0.987 82 D CA 1.528 55.407 54.000 -0.201 0.000 0.829 82 D CB -0.069 40.678 40.800 -0.088 0.000 0.961 82 D HN 0.259 nan 8.370 nan 0.000 0.460 83 R N -0.320 119.966 120.500 -0.356 0.000 2.091 83 R HA -0.089 4.251 4.340 0.001 0.000 0.238 83 R C 2.489 178.569 176.300 -0.365 0.000 1.136 83 R CA 0.969 56.866 56.100 -0.339 0.000 0.959 83 R CB -0.367 29.703 30.300 -0.382 0.000 0.856 83 R HN 0.330 nan 8.270 nan 0.000 0.437 84 L N 0.594 121.495 121.223 -0.538 0.000 2.131 84 L HA -0.172 4.169 4.340 0.001 0.000 0.210 84 L C 2.276 178.731 176.870 -0.693 0.000 1.092 84 L CA 1.051 55.388 54.840 -0.838 0.000 0.759 84 L CB -0.401 40.908 42.059 -1.249 0.000 0.903 84 L HN 0.232 nan 8.230 nan 0.000 0.435 85 L N -0.724 120.155 121.223 -0.573 0.000 2.141 85 L HA -0.158 4.182 4.340 0.001 0.000 0.209 85 L C 2.745 179.494 176.870 -0.202 0.000 1.094 85 L CA 1.115 55.724 54.840 -0.386 0.000 0.763 85 L CB -0.443 41.404 42.059 -0.353 0.000 0.908 85 L HN 0.214 nan 8.230 nan 0.000 0.437 86 R N 0.060 120.455 120.500 -0.174 0.000 2.075 86 R HA -0.021 4.319 4.340 0.001 0.000 0.226 86 R C 2.292 178.598 176.300 0.010 0.000 1.114 86 R CA 1.024 57.086 56.100 -0.064 0.000 0.972 86 R CB -0.263 29.997 30.300 -0.066 0.000 0.869 86 R HN 0.269 nan 8.270 nan 0.000 0.437 87 I N 0.802 121.358 120.570 -0.024 0.000 2.286 87 I HA -0.265 3.905 4.170 0.001 0.000 0.248 87 I C 2.810 179.113 176.117 0.310 0.000 1.115 87 I CA 0.976 62.351 61.300 0.124 0.000 1.392 87 I CB -0.240 37.817 38.000 0.095 0.000 1.065 87 I HN 0.114 nan 8.210 nan 0.000 0.418 88 R N 1.726 122.329 120.500 0.172 0.000 2.081 88 R HA -0.158 4.183 4.340 0.001 0.000 0.235 88 R C 2.190 178.676 176.300 0.310 0.000 1.131 88 R CA 1.868 58.063 56.100 0.159 0.000 0.960 88 R CB -0.429 29.829 30.300 -0.070 0.000 0.856 88 R HN 0.358 nan 8.270 nan 0.000 0.436 89 A N 1.325 124.273 122.820 0.215 0.000 1.972 89 A HA -0.083 4.238 4.320 0.001 0.000 0.219 89 A C 2.437 180.245 177.584 0.373 0.000 1.169 89 A CA 1.025 53.213 52.037 0.252 0.000 0.635 89 A CB -0.449 18.623 19.000 0.120 0.000 0.810 89 A HN 0.345 nan 8.150 nan 0.000 0.446 90 L N -1.049 120.408 121.223 0.390 0.000 2.079 90 L HA -0.218 4.122 4.340 0.001 0.000 0.210 90 L C 2.735 179.935 176.870 0.550 0.000 1.081 90 L CA 1.745 56.875 54.840 0.483 0.000 0.752 90 L CB -0.488 41.763 42.059 0.320 0.000 0.896 90 L HN 0.427 nan 8.230 nan 0.000 0.433 91 R N -0.001 120.865 120.500 0.610 0.000 2.081 91 R HA -0.200 4.140 4.340 0.001 0.000 0.235 91 R C 1.880 178.288 176.300 0.180 0.000 1.131 91 R CA 1.834 58.187 56.100 0.422 0.000 0.960 91 R CB -0.708 29.734 30.300 0.237 0.000 0.856 91 R HN 0.304 nan 8.270 nan 0.000 0.436 92 W N 0.082 121.507 121.300 0.207 0.000 2.518 92 W HA 0.106 4.766 4.660 0.000 0.000 0.273 92 W C 2.150 178.697 176.519 0.047 0.000 1.247 92 W CA 0.963 58.378 57.345 0.118 0.000 1.288 92 W CB -0.187 29.332 29.460 0.099 0.000 1.107 92 W HN 0.302 nan 8.180 nan 0.000 0.586 93 E N -1.117 119.213 120.200 0.216 0.000 2.166 93 E HA -0.098 4.252 4.350 0.001 0.000 0.192 93 E C 1.226 177.637 176.600 -0.316 0.000 0.967 93 E CA 1.267 57.606 56.400 -0.101 0.000 0.840 93 E CB -0.487 29.070 29.700 -0.239 0.000 0.795 93 E HN 0.347 nan 8.360 nan 0.000 0.470 94 Y N -0.670 119.707 120.300 0.127 0.000 2.445 94 Y HA 0.471 5.021 4.550 0.000 0.000 0.247 94 Y C 0.990 176.939 175.900 0.082 0.000 1.129 94 Y CA 0.154 58.307 58.100 0.088 0.000 1.251 94 Y CB 1.312 39.814 38.460 0.070 0.000 1.176 94 Y HN 0.206 nan 8.280 nan 0.000 0.522 95 G N -0.042 108.880 108.800 0.202 0.000 2.627 95 G HA2 -0.255 3.705 3.960 0.001 0.000 0.214 95 G HA3 -0.255 3.705 3.960 0.001 0.000 0.214 95 G C 0.733 175.739 174.900 0.176 0.000 1.331 95 G CA -0.168 45.005 45.100 0.121 0.000 0.891 95 G HN 0.054 nan 8.290 nan 0.000 0.539 96 S N -1.222 114.539 115.700 0.102 0.000 2.402 96 S HA 0.116 4.586 4.470 0.001 0.000 0.229 96 S C 1.196 175.923 174.600 0.210 0.000 1.021 96 S CA 1.486 59.761 58.200 0.125 0.000 0.974 96 S CB -0.010 63.208 63.200 0.030 0.000 0.800 96 S HN 1.018 nan 8.310 nan 0.000 0.484 97 V N 3.036 123.037 119.914 0.145 0.000 2.370 97 V HA 0.347 4.468 4.120 0.001 0.000 0.279 97 V C -0.241 175.899 176.094 0.076 0.000 1.029 97 V CA -0.471 61.892 62.300 0.104 0.000 0.870 97 V CB 1.159 33.017 31.823 0.060 0.000 0.984 97 V HN 0.272 nan 8.190 nan 0.000 0.451 98 L N 6.843 128.063 121.223 -0.006 0.000 2.350 98 L HA 0.440 4.781 4.340 0.001 0.000 0.275 98 L C -2.180 174.619 176.870 -0.118 0.000 1.099 98 L CA -1.719 53.054 54.840 -0.112 0.000 0.808 98 L CB 1.317 43.193 42.059 -0.305 0.000 1.149 98 L HN 0.402 nan 8.230 nan 0.000 0.442 99 P HA 0.072 nan 4.420 nan 0.000 0.268 99 P C 0.066 177.281 177.300 -0.142 0.000 1.205 99 P CA -0.195 62.822 63.100 -0.139 0.000 0.771 99 P CB 0.487 32.070 31.700 -0.196 0.000 0.858 100 N N 2.107 120.748 118.700 -0.098 0.000 2.272 100 N HA -0.165 4.575 4.740 0.001 0.000 0.185 100 N C 1.566 177.028 175.510 -0.081 0.000 1.014 100 N CA 1.431 54.434 53.050 -0.077 0.000 0.870 100 N CB -0.481 37.969 38.487 -0.062 0.000 0.975 100 N HN 0.431 nan 8.380 nan 0.000 0.433 101 A N 0.965 123.710 122.820 -0.125 0.000 2.015 101 A HA -0.008 4.313 4.320 0.001 0.000 0.219 101 A C 2.327 179.799 177.584 -0.187 0.000 1.163 101 A CA 0.701 52.646 52.037 -0.154 0.000 0.646 101 A CB -0.394 18.506 19.000 -0.167 0.000 0.806 101 A HN 0.182 nan 8.150 nan 0.000 0.448 102 L N -1.523 119.577 121.223 -0.205 0.000 2.131 102 L HA -0.050 4.290 4.340 0.001 0.000 0.206 102 L C 2.731 179.512 176.870 -0.148 0.000 1.087 102 L CA 0.853 55.556 54.840 -0.228 0.000 0.767 102 L CB -0.421 41.433 42.059 -0.342 0.000 0.917 102 L HN 0.315 nan 8.230 nan 0.000 0.441 103 R N -0.671 119.755 120.500 -0.123 0.000 2.148 103 R HA -0.157 4.183 4.340 0.001 0.000 0.227 103 R C 2.203 178.513 176.300 0.017 0.000 1.103 103 R CA 1.123 57.173 56.100 -0.083 0.000 0.983 103 R CB -0.333 29.920 30.300 -0.079 0.000 0.874 103 R HN 0.164 nan 8.270 nan 0.000 0.451 104 F N 1.102 120.987 119.950 -0.108 0.000 2.161 104 F HA -0.201 4.326 4.527 0.001 0.000 0.300 104 F C 1.559 177.419 175.800 0.100 0.000 1.089 104 F CA 1.630 59.606 58.000 -0.040 0.000 1.282 104 F CB -0.156 38.788 39.000 -0.092 0.000 1.010 104 F HN 0.110 nan 8.300 nan 0.000 0.485 105 H N -1.183 117.841 119.070 -0.076 0.000 2.539 105 H HA 0.180 4.737 4.556 0.001 0.000 0.267 105 H C 0.335 175.618 175.328 -0.076 0.000 0.982 105 H CA -0.488 55.485 56.048 -0.124 0.000 1.146 105 H CB 0.098 29.848 29.762 -0.021 0.000 1.382 105 H HN 0.196 nan 8.280 nan 0.000 0.577 106 M N 0.400 120.008 119.600 0.013 0.000 2.409 106 M HA 0.430 4.910 4.480 0.001 0.000 0.329 106 M C 0.116 176.334 176.300 -0.136 0.000 1.180 106 M CA -0.724 54.554 55.300 -0.037 0.000 1.053 106 M CB 1.758 34.320 32.600 -0.063 0.000 1.586 106 M HN 0.033 nan 8.290 nan 0.000 0.461 107 A N 0.977 123.621 122.820 -0.292 0.000 2.286 107 A HA 0.700 5.020 4.320 0.001 0.000 0.286 107 A C 0.952 178.373 177.584 -0.272 0.000 1.097 107 A CA -0.060 51.673 52.037 -0.506 0.000 0.821 107 A CB 0.459 18.710 19.000 -1.248 0.000 1.076 107 A HN 1.008 nan 8.150 nan 0.000 0.490 108 A N 0.460 123.153 122.820 -0.212 0.000 1.908 108 A HA -0.149 4.172 4.320 0.001 0.000 0.218 108 A C 1.680 179.223 177.584 -0.068 0.000 1.181 108 A CA 2.320 54.295 52.037 -0.103 0.000 0.627 108 A CB -0.651 18.304 19.000 -0.075 0.000 0.818 108 A HN 0.865 nan 8.150 nan 0.000 0.445 109 E N 0.055 120.191 120.200 -0.108 0.000 2.150 109 E HA -0.134 4.217 4.350 0.001 0.000 0.193 109 E C 1.921 178.543 176.600 0.036 0.000 0.985 109 E CA 1.354 57.737 56.400 -0.030 0.000 0.814 109 E CB -0.208 29.462 29.700 -0.049 0.000 0.752 109 E HN 0.767 nan 8.360 nan 0.000 0.466 110 E N -0.301 119.877 120.200 -0.037 0.000 2.106 110 E HA -0.178 4.173 4.350 0.001 0.000 0.192 110 E C 1.861 178.576 176.600 0.192 0.000 0.984 110 E CA 0.990 57.425 56.400 0.058 0.000 0.806 110 E CB -0.096 29.574 29.700 -0.050 0.000 0.750 110 E HN 0.166 nan 8.360 nan 0.000 0.458 111 M N 1.372 121.034 119.600 0.103 0.000 2.175 111 M HA -0.147 4.334 4.480 0.001 0.000 0.264 111 M C 1.566 178.005 176.300 0.232 0.000 1.063 111 M CA 1.634 57.021 55.300 0.145 0.000 1.119 111 M CB 0.025 32.654 32.600 0.048 0.000 1.377 111 M HN -0.014 nan 8.290 nan 0.000 0.415 112 E N -1.668 118.634 120.200 0.171 0.000 2.047 112 E HA -0.257 4.094 4.350 0.001 0.000 0.191 112 E C 1.822 178.539 176.600 0.195 0.000 0.987 112 E CA 1.583 58.074 56.400 0.150 0.000 0.799 112 E CB -0.579 29.184 29.700 0.106 0.000 0.752 112 E HN 0.746 nan 8.360 nan 0.000 0.449 113 W N 1.038 122.393 121.300 0.092 0.000 2.338 113 W HA -0.252 4.408 4.660 0.000 0.000 0.304 113 W C 2.025 178.637 176.519 0.154 0.000 1.212 113 W CA 1.550 58.955 57.345 0.100 0.000 1.264 113 W CB -0.372 29.133 29.460 0.074 0.000 1.142 113 W HN 0.037 nan 8.180 nan 0.000 0.512 114 F N 1.937 122.093 119.950 0.343 0.000 2.102 114 F HA -0.289 4.238 4.527 0.000 0.000 0.298 114 F C 2.151 177.985 175.800 0.058 0.000 1.105 114 F CA 2.432 60.579 58.000 0.244 0.000 1.239 114 F CB -0.852 38.292 39.000 0.240 0.000 0.991 114 F HN -0.193 nan 8.300 nan 0.000 0.474 115 N N 0.781 119.572 118.700 0.151 0.000 2.166 115 N HA -0.182 4.558 4.740 0.001 0.000 0.186 115 N C 1.460 176.877 175.510 -0.155 0.000 1.019 115 N CA 1.315 54.364 53.050 -0.003 0.000 0.856 115 N CB -0.733 37.806 38.487 0.086 0.000 0.993 115 N HN 0.374 nan 8.380 nan 0.000 0.426 116 N N 0.472 119.070 118.700 -0.171 0.000 2.142 116 N HA -0.157 4.584 4.740 0.001 0.000 0.186 116 N C 1.706 177.009 175.510 -0.346 0.000 1.023 116 N CA 0.598 53.508 53.050 -0.233 0.000 0.852 116 N CB -0.602 37.745 38.487 -0.233 0.000 0.998 116 N HN 0.354 nan 8.380 nan 0.000 0.424 117 Y N 2.093 122.005 120.300 -0.646 0.000 2.181 117 Y HA -0.161 4.390 4.550 0.000 0.000 0.288 117 Y C 2.452 178.068 175.900 -0.473 0.000 1.146 117 Y CA 1.685 59.384 58.100 -0.669 0.000 1.164 117 Y CB -0.195 37.690 38.460 -0.958 0.000 0.982 117 Y HN -0.062 nan 8.280 nan 0.000 0.515 118 K N 0.085 120.153 120.400 -0.552 0.000 2.044 118 K HA -0.246 4.074 4.320 0.001 0.000 0.210 118 K C 2.349 178.705 176.600 -0.407 0.000 1.049 118 K CA 1.862 57.828 56.287 -0.535 0.000 0.927 118 K CB -0.189 32.025 32.500 -0.475 0.000 0.713 118 K HN 0.290 nan 8.250 nan 0.000 0.443 119 R N -0.080 120.233 120.500 -0.311 0.000 2.073 119 R HA -0.061 4.279 4.340 0.001 0.000 0.234 119 R C 2.504 178.665 176.300 -0.232 0.000 1.134 119 R CA 1.745 57.710 56.100 -0.224 0.000 0.952 119 R CB -0.206 29.997 30.300 -0.161 0.000 0.850 119 R HN 0.171 nan 8.270 nan 0.000 0.433 120 S N 1.248 116.779 115.700 -0.283 0.000 2.368 120 S HA -0.152 4.319 4.470 0.001 0.000 0.225 120 S C 1.787 176.241 174.600 -0.243 0.000 1.030 120 S CA 1.050 59.108 58.200 -0.237 0.000 0.999 120 S CB -0.264 62.783 63.200 -0.254 0.000 0.844 120 S HN 0.175 nan 8.310 nan 0.000 0.459 121 L N 2.023 122.985 121.223 -0.435 0.000 2.017 121 L HA 0.007 4.347 4.340 0.001 0.000 0.208 121 L C 2.382 179.141 176.870 -0.185 0.000 1.073 121 L CA 1.925 56.552 54.840 -0.355 0.000 0.745 121 L CB -1.147 40.542 42.059 -0.615 0.000 0.894 121 L HN 0.238 nan 8.230 nan 0.000 0.432 122 A N -1.510 121.175 122.820 -0.225 0.000 1.908 122 A HA -0.228 4.092 4.320 0.001 0.000 0.218 122 A C 2.267 179.786 177.584 -0.108 0.000 1.181 122 A CA 2.443 54.384 52.037 -0.160 0.000 0.627 122 A CB -1.290 17.615 19.000 -0.158 0.000 0.818 122 A HN 0.531 nan 8.150 nan 0.000 0.445 123 T N -1.568 112.929 114.554 -0.095 0.000 2.708 123 T HA -0.180 4.170 4.350 0.001 0.000 0.266 123 T C 1.801 176.478 174.700 -0.037 0.000 1.037 123 T CA 1.695 63.757 62.100 -0.063 0.000 1.146 123 T CB -0.476 68.361 68.868 -0.052 0.000 0.865 123 T HN 0.562 nan 8.240 nan 0.000 0.435 124 Y N 1.904 122.140 120.300 -0.106 0.000 2.097 124 Y HA -0.174 4.376 4.550 0.000 0.000 0.282 124 Y C 2.329 178.194 175.900 -0.059 0.000 1.152 124 Y CA 1.431 59.488 58.100 -0.073 0.000 1.136 124 Y CB -0.518 37.901 38.460 -0.068 0.000 0.975 124 Y HN 0.132 nan 8.280 nan 0.000 0.498 125 M N -0.443 119.070 119.600 -0.145 0.000 2.213 125 M HA -0.221 4.259 4.480 0.001 0.000 0.263 125 M C 2.359 178.534 176.300 -0.208 0.000 1.062 125 M CA 1.888 57.068 55.300 -0.199 0.000 1.105 125 M CB -0.420 32.133 32.600 -0.079 0.000 1.385 125 M HN 0.206 nan 8.290 nan 0.000 0.417 126 R N 0.424 120.826 120.500 -0.163 0.000 2.189 126 R HA -0.091 4.249 4.340 0.001 0.000 0.218 126 R C 2.193 178.406 176.300 -0.145 0.000 1.074 126 R CA 1.588 57.611 56.100 -0.130 0.000 0.991 126 R CB 0.015 30.256 30.300 -0.099 0.000 0.883 126 R HN 0.408 nan 8.270 nan 0.000 0.457 127 S N -0.515 115.064 115.700 -0.202 0.000 2.528 127 S HA 0.032 4.503 4.470 0.001 0.000 0.219 127 S C 1.862 176.335 174.600 -0.212 0.000 0.985 127 S CA -0.026 58.062 58.200 -0.187 0.000 0.914 127 S CB -0.111 62.980 63.200 -0.183 0.000 0.776 127 S HN 0.264 nan 8.310 nan 0.000 0.526 128 L N 1.129 122.185 121.223 -0.279 0.000 1.971 128 L HA 0.079 4.419 4.340 0.001 0.000 0.215 128 L C 1.994 178.789 176.870 -0.124 0.000 1.072 128 L CA 1.454 56.159 54.840 -0.225 0.000 0.758 128 L CB -1.174 40.753 42.059 -0.220 0.000 0.889 128 L HN 0.563 nan 8.230 nan 0.000 0.433 129 G N -2.140 106.600 108.800 -0.100 0.000 3.119 129 G HA2 0.453 4.413 3.960 0.001 0.000 0.206 129 G HA3 0.453 4.413 3.960 0.001 0.000 0.206 129 G C 0.571 175.435 174.900 -0.060 0.000 1.313 129 G CA 0.127 45.187 45.100 -0.067 0.000 1.010 129 G HN 0.202 nan 8.290 nan 0.000 0.578 130 G N -0.643 108.130 108.800 -0.045 0.000 2.605 130 G HA2 0.055 4.015 3.960 0.001 0.000 0.215 130 G HA3 0.055 4.015 3.960 0.001 0.000 0.215 130 G C 0.123 174.998 174.900 -0.041 0.000 1.279 130 G CA 0.514 45.590 45.100 -0.039 0.000 0.831 130 G HN 0.467 nan 8.290 nan 0.000 0.560 131 D N 1.357 121.734 120.400 -0.037 0.000 2.316 131 D HA 0.253 4.894 4.640 0.001 0.000 0.245 131 D C 0.123 176.397 176.300 -0.043 0.000 1.171 131 D CA 0.075 54.053 54.000 -0.037 0.000 0.856 131 D CB 0.981 41.764 40.800 -0.029 0.000 1.090 131 D HN 0.468 nan 8.370 nan 0.000 0.476 132 E N 1.257 121.428 120.200 -0.049 0.000 2.604 132 E HA -0.319 4.032 4.350 0.001 0.000 0.255 132 E C 1.223 177.782 176.600 -0.068 0.000 1.164 132 E CA 0.253 56.619 56.400 -0.057 0.000 0.737 132 E CB -1.172 28.499 29.700 -0.048 0.000 1.317 132 E HN 0.913 nan 8.360 nan 0.000 0.417 133 G N 0.187 108.942 108.800 -0.075 0.000 2.702 133 G HA2 -0.315 3.645 3.960 0.001 0.000 0.342 133 G HA3 -0.315 3.645 3.960 0.001 0.000 0.342 133 G C -0.023 174.833 174.900 -0.073 0.000 1.258 133 G CA 0.824 45.870 45.100 -0.091 0.000 0.990 133 G HN 0.667 nan 8.290 nan 0.000 0.548 134 L N -0.473 120.702 121.223 -0.079 0.000 2.588 134 L HA 0.580 4.921 4.340 0.001 0.000 0.263 134 L C -1.350 175.497 176.870 -0.039 0.000 0.935 134 L CA -0.533 54.278 54.840 -0.048 0.000 0.891 134 L CB 2.133 44.172 42.059 -0.034 0.000 1.318 134 L HN 0.564 nan 8.230 nan 0.000 0.409 135 D N 5.173 125.555 120.400 -0.030 0.000 2.470 135 D HA 0.174 4.814 4.640 0.001 0.000 0.226 135 D C 1.422 177.727 176.300 0.008 0.000 1.196 135 D CA -0.136 53.844 54.000 -0.033 0.000 0.979 135 D CB 0.423 41.196 40.800 -0.045 0.000 1.059 135 D HN 0.621 nan 8.370 nan 0.000 0.515 136 I N 0.798 121.399 120.570 0.051 0.000 3.334 136 I HA -0.056 4.114 4.170 0.001 0.000 0.282 136 I C 1.338 177.587 176.117 0.219 0.000 1.313 136 I CA 0.489 61.875 61.300 0.144 0.000 1.396 136 I CB -0.536 37.598 38.000 0.223 0.000 1.054 136 I HN 0.133 nan 8.210 nan 0.000 0.495 137 T N -2.681 111.907 114.554 0.057 0.000 3.129 137 T HA 0.150 4.500 4.350 0.001 0.000 0.251 137 T C 0.931 175.687 174.700 0.093 0.000 1.117 137 T CA -0.017 62.109 62.100 0.043 0.000 1.034 137 T CB 0.013 68.698 68.868 -0.304 0.000 0.968 137 T HN 0.340 nan 8.240 nan 0.000 0.526 138 Q N 0.972 120.812 119.800 0.067 0.000 2.194 138 Q HA 0.335 4.675 4.340 0.001 0.000 0.245 138 Q C -0.359 175.682 176.000 0.069 0.000 0.993 138 Q CA -0.487 55.347 55.803 0.052 0.000 0.930 138 Q CB 0.603 29.354 28.738 0.022 0.000 1.238 138 Q HN 0.230 nan 8.270 nan 0.000 0.486 139 D N 0.570 121.000 120.400 0.050 0.000 2.697 139 D HA -0.156 4.484 4.640 0.001 0.000 0.238 139 D C 0.580 176.916 176.300 0.060 0.000 1.152 139 D CA 0.426 54.454 54.000 0.047 0.000 0.666 139 D CB -0.316 40.510 40.800 0.042 0.000 1.037 139 D HN 0.387 nan 8.370 nan 0.000 0.423 140 M N -0.886 118.752 119.600 0.064 0.000 2.506 140 M HA 0.005 4.485 4.480 0.001 0.000 0.260 140 M C 0.792 177.116 176.300 0.041 0.000 1.104 140 M CA 1.196 56.537 55.300 0.067 0.000 1.112 140 M CB -0.029 32.617 32.600 0.076 0.000 1.401 140 M HN 0.020 nan 8.290 nan 0.000 0.473 141 K N 0.846 121.265 120.400 0.032 0.000 2.375 141 K HA 0.458 4.779 4.320 0.001 0.000 0.249 141 K C -2.287 174.325 176.600 0.020 0.000 0.942 141 K CA -1.615 54.685 56.287 0.022 0.000 0.806 141 K CB 1.606 34.116 32.500 0.017 0.000 1.227 141 K HN -0.042 nan 8.250 nan 0.000 0.430 142 P HA 0.158 nan 4.420 nan 0.000 0.269 142 P C -2.547 174.760 177.300 0.012 0.000 1.215 142 P CA -0.985 62.123 63.100 0.014 0.000 0.780 142 P CB -0.498 31.209 31.700 0.011 0.000 0.898 143 P HA 0.029 nan 4.420 nan 0.000 0.261 143 P C -0.740 176.565 177.300 0.008 0.000 1.173 143 P CA 0.371 63.477 63.100 0.009 0.000 0.760 143 P CB 0.434 32.140 31.700 0.009 0.000 0.783 144 K N 0.000 120.404 120.400 0.007 0.000 2.780 144 K HA 0.000 4.320 4.320 0.001 0.000 0.191 144 K CA 0.000 56.291 56.287 0.006 0.000 0.838 144 K CB 0.000 32.503 32.500 0.006 0.000 1.064 144 K HN 0.000 nan 8.250 nan 0.000 0.543