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 2cfx_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKLDQIDLNI IEELKKDSRL SMRELGRKIK LSPPSVTERV RQLESFGIIK DATA SEQUENCE QYTLEVDQKK LGLPVSCIVE ATVKNADYER FKSYIQTLPN IEFCYRIAGA DATA SEQUENCE ACYMLKINAE SLEAVEDFIN KTSPYAQTVT HVIFSEIDTK 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 0.000 176.170 176.300 -0.216 0.000 1.140 1 M CA 0.000 55.080 55.300 -0.367 0.000 0.988 1 M CB 0.000 32.146 32.600 -0.757 0.000 1.302 2 K N 3.257 123.570 120.400 -0.143 0.000 2.237 2 K HA 0.712 5.032 4.320 0.000 0.000 0.270 2 K C -1.197 175.341 176.600 -0.104 0.000 1.015 2 K CA -0.185 56.043 56.287 -0.099 0.000 0.949 2 K CB 0.651 33.111 32.500 -0.067 0.000 0.976 2 K HN 0.572 nan 8.250 nan 0.000 0.472 3 L N 3.536 124.711 121.223 -0.080 0.000 2.280 3 L HA 0.247 4.587 4.340 0.000 0.000 0.287 3 L C 0.593 177.433 176.870 -0.049 0.000 1.023 3 L CA -0.629 54.169 54.840 -0.070 0.000 0.819 3 L CB 1.385 43.408 42.059 -0.060 0.000 1.212 3 L HN 0.962 nan 8.230 nan 0.000 0.420 4 D N 1.645 122.018 120.400 -0.044 0.000 2.414 4 D HA -0.029 4.611 4.640 0.000 0.000 0.259 4 D C 0.715 177.001 176.300 -0.025 0.000 1.269 4 D CA -0.399 53.582 54.000 -0.031 0.000 1.028 4 D CB 0.810 41.593 40.800 -0.028 0.000 1.093 4 D HN 0.377 nan 8.370 nan 0.000 0.545 5 Q N -0.844 118.945 119.800 -0.019 0.000 2.079 5 Q HA -0.074 4.266 4.340 0.000 0.000 0.200 5 Q C 1.879 177.873 176.000 -0.011 0.000 0.974 5 Q CA 1.097 56.892 55.803 -0.014 0.000 0.840 5 Q CB -0.388 28.343 28.738 -0.011 0.000 0.898 5 Q HN 0.530 nan 8.270 nan 0.000 0.430 6 I N 1.277 121.841 120.570 -0.010 0.000 2.248 6 I HA -0.271 3.899 4.170 0.000 0.000 0.248 6 I C 1.521 177.635 176.117 -0.005 0.000 1.107 6 I CA 1.466 62.762 61.300 -0.006 0.000 1.373 6 I CB -1.240 36.758 38.000 -0.005 0.000 1.055 6 I HN 0.277 nan 8.210 nan 0.000 0.418 7 D N 0.617 121.010 120.400 -0.011 0.000 2.117 7 D HA -0.116 4.525 4.640 0.000 0.000 0.197 7 D C 2.424 178.718 176.300 -0.010 0.000 0.987 7 D CA 1.011 55.004 54.000 -0.012 0.000 0.829 7 D CB -0.122 40.663 40.800 -0.026 0.000 0.961 7 D HN 0.314 nan 8.370 nan 0.000 0.460 8 L N 0.955 122.170 121.223 -0.013 0.000 2.141 8 L HA -0.106 4.234 4.340 0.000 0.000 0.209 8 L C 1.859 178.726 176.870 -0.006 0.000 1.094 8 L CA 0.674 55.507 54.840 -0.012 0.000 0.763 8 L CB -0.455 41.595 42.059 -0.014 0.000 0.908 8 L HN -0.029 nan 8.230 nan 0.000 0.437 9 N N 0.644 119.342 118.700 -0.003 0.000 2.270 9 N HA -0.093 4.647 4.740 0.000 0.000 0.181 9 N C 1.905 177.419 175.510 0.007 0.000 1.016 9 N CA 1.169 54.220 53.050 0.002 0.000 0.870 9 N CB -0.134 38.354 38.487 0.002 0.000 0.979 9 N HN 0.350 nan 8.380 nan 0.000 0.431 10 I N 1.198 121.773 120.570 0.009 0.000 2.142 10 I HA -0.211 3.959 4.170 0.000 0.000 0.240 10 I C 2.099 178.227 176.117 0.018 0.000 1.078 10 I CA 0.907 62.219 61.300 0.019 0.000 1.343 10 I CB -0.160 37.854 38.000 0.023 0.000 1.046 10 I HN -0.010 nan 8.210 nan 0.000 0.405 11 I N 0.995 121.568 120.570 0.005 0.000 2.076 11 I HA -0.321 3.849 4.170 0.000 0.000 0.237 11 I C 3.075 179.190 176.117 -0.004 0.000 1.059 11 I CA 2.065 63.361 61.300 -0.007 0.000 1.317 11 I CB -0.983 37.007 38.000 -0.018 0.000 1.037 11 I HN 0.305 nan 8.210 nan 0.000 0.398 12 E N 0.488 120.687 120.200 -0.003 0.000 2.273 12 E HA -0.305 4.045 4.350 0.000 0.000 0.198 12 E C 1.886 178.491 176.600 0.008 0.000 1.002 12 E CA 1.845 58.245 56.400 0.000 0.000 0.828 12 E CB -0.684 29.016 29.700 -0.001 0.000 0.747 12 E HN 0.572 nan 8.360 nan 0.000 0.491 13 E N -0.670 119.538 120.200 0.014 0.000 2.102 13 E HA 0.187 4.537 4.350 0.000 0.000 0.190 13 E C 2.032 178.652 176.600 0.033 0.000 0.971 13 E CA 0.420 56.833 56.400 0.022 0.000 0.821 13 E CB -0.007 29.707 29.700 0.023 0.000 0.777 13 E HN 0.544 nan 8.360 nan 0.000 0.460 14 L N 0.353 121.602 121.223 0.042 0.000 2.217 14 L HA -0.039 4.301 4.340 0.000 0.000 0.211 14 L C 2.161 179.060 176.870 0.047 0.000 1.107 14 L CA 0.809 55.690 54.840 0.069 0.000 0.783 14 L CB -0.201 41.920 42.059 0.103 0.000 0.919 14 L HN 0.036 nan 8.230 nan 0.000 0.442 15 K N 0.628 121.038 120.400 0.016 0.000 2.147 15 K HA -0.201 4.119 4.320 0.000 0.000 0.205 15 K C 2.501 179.112 176.600 0.019 0.000 1.049 15 K CA 1.726 58.016 56.287 0.007 0.000 0.936 15 K CB -0.120 32.377 32.500 -0.005 0.000 0.722 15 K HN 0.320 nan 8.250 nan 0.000 0.446 16 K N 0.964 121.377 120.400 0.022 0.000 2.098 16 K HA -0.059 4.261 4.320 0.000 0.000 0.203 16 K C 0.627 177.245 176.600 0.031 0.000 1.051 16 K CA 1.408 57.709 56.287 0.023 0.000 0.957 16 K CB 0.080 32.591 32.500 0.019 0.000 0.738 16 K HN 0.114 nan 8.250 nan 0.000 0.447 17 D N -1.096 119.329 120.400 0.040 0.000 2.616 17 D HA 0.117 4.757 4.640 0.000 0.000 0.238 17 D C 0.024 176.369 176.300 0.076 0.000 1.354 17 D CA 0.290 54.319 54.000 0.049 0.000 0.970 17 D CB 1.646 42.467 40.800 0.036 0.000 1.369 17 D HN 0.114 nan 8.370 nan 0.000 0.585 18 S N 2.972 118.736 115.700 0.106 0.000 2.631 18 S HA 0.104 4.574 4.470 0.000 0.000 0.217 18 S C 1.227 175.905 174.600 0.129 0.000 0.958 18 S CA 0.000 58.320 58.200 0.199 0.000 0.920 18 S CB 0.149 63.528 63.200 0.298 0.000 0.776 18 S HN 0.434 nan 8.310 nan 0.000 0.517 19 R N 0.373 120.909 120.500 0.060 0.000 2.265 19 R HA 0.357 4.697 4.340 0.000 0.000 0.194 19 R C -0.028 176.272 176.300 -0.001 0.000 0.931 19 R CA -0.157 55.949 56.100 0.010 0.000 1.032 19 R CB -0.165 30.141 30.300 0.010 0.000 0.980 19 R HN 0.400 nan 8.270 nan 0.000 0.497 20 L N 3.244 124.478 121.223 0.019 0.000 2.706 20 L HA -0.094 4.246 4.340 0.000 0.000 0.282 20 L C 0.753 177.622 176.870 -0.001 0.000 1.219 20 L CA 0.132 54.980 54.840 0.014 0.000 0.935 20 L CB -0.333 41.742 42.059 0.028 0.000 1.204 20 L HN 0.167 nan 8.230 nan 0.000 0.491 21 S N 3.685 119.380 115.700 -0.008 0.000 2.572 21 S HA 0.129 4.599 4.470 0.000 0.000 0.279 21 S C 1.353 175.952 174.600 -0.003 0.000 1.341 21 S CA -0.833 57.359 58.200 -0.013 0.000 1.043 21 S CB 1.135 64.327 63.200 -0.013 0.000 0.887 21 S HN 0.564 nan 8.310 nan 0.000 0.516 22 M N 2.227 121.825 119.600 -0.004 0.000 2.108 22 M HA -0.196 4.284 4.480 0.000 0.000 0.257 22 M C 2.880 179.185 176.300 0.007 0.000 1.071 22 M CA 2.566 57.869 55.300 0.005 0.000 1.093 22 M CB -2.372 30.230 32.600 0.003 0.000 1.345 22 M HN 0.989 nan 8.290 nan 0.000 0.403 23 R N 1.374 121.876 120.500 0.003 0.000 2.285 23 R HA -0.122 4.218 4.340 0.000 0.000 0.213 23 R C 1.525 177.828 176.300 0.005 0.000 1.068 23 R CA 1.716 57.818 56.100 0.003 0.000 1.004 23 R CB -1.402 28.898 30.300 0.001 0.000 0.873 23 R HN 0.830 nan 8.270 nan 0.000 0.467 24 E N -1.284 118.920 120.200 0.006 0.000 2.514 24 E HA 0.066 4.416 4.350 0.000 0.000 0.215 24 E C 1.690 178.296 176.600 0.012 0.000 0.946 24 E CA 0.034 56.438 56.400 0.007 0.000 1.038 24 E CB -0.045 29.659 29.700 0.006 0.000 1.069 24 E HN 0.275 nan 8.360 nan 0.000 0.503 25 L N 1.994 123.226 121.223 0.015 0.000 2.072 25 L HA 0.152 4.492 4.340 0.000 0.000 0.205 25 L C 2.152 179.031 176.870 0.016 0.000 1.079 25 L CA 2.368 57.219 54.840 0.020 0.000 0.752 25 L CB -0.750 41.326 42.059 0.028 0.000 0.906 25 L HN 0.208 nan 8.230 nan 0.000 0.436 26 G N -0.827 107.981 108.800 0.013 0.000 2.453 26 G HA2 -0.364 3.596 3.960 0.000 0.000 0.215 26 G HA3 -0.364 3.596 3.960 0.000 0.000 0.215 26 G C 1.671 176.576 174.900 0.009 0.000 1.201 26 G CA 1.328 46.435 45.100 0.011 0.000 0.784 26 G HN 0.518 nan 8.290 nan 0.000 0.545 27 R N 0.058 120.562 120.500 0.008 0.000 2.417 27 R HA 0.204 4.544 4.340 0.000 0.000 0.220 27 R C 2.215 178.519 176.300 0.007 0.000 1.128 27 R CA 2.654 58.758 56.100 0.006 0.000 1.048 27 R CB -1.417 28.887 30.300 0.006 0.000 0.835 27 R HN 0.746 nan 8.270 nan 0.000 0.483 28 K N 0.122 120.527 120.400 0.008 0.000 2.418 28 K HA 0.325 4.645 4.320 0.000 0.000 0.208 28 K C 1.929 178.534 176.600 0.008 0.000 1.261 28 K CA 0.640 56.932 56.287 0.009 0.000 0.874 28 K CB -0.414 32.093 32.500 0.011 0.000 1.451 28 K HN 0.718 nan 8.250 nan 0.000 0.466 29 I N -1.848 118.727 120.570 0.009 0.000 3.334 29 I HA 0.308 4.478 4.170 0.000 0.000 0.282 29 I C 0.971 177.092 176.117 0.006 0.000 1.313 29 I CA 0.984 62.288 61.300 0.008 0.000 1.396 29 I CB -0.999 37.007 38.000 0.009 0.000 1.054 29 I HN 0.357 nan 8.210 nan 0.000 0.495 30 K N 1.350 121.753 120.400 0.006 0.000 4.361 30 K HA -0.096 4.224 4.320 0.000 0.000 0.294 30 K C -0.750 175.853 176.600 0.005 0.000 0.970 30 K CA 1.532 57.822 56.287 0.005 0.000 0.913 30 K CB -2.501 30.001 32.500 0.004 0.000 1.583 30 K HN 0.652 nan 8.250 nan 0.000 0.438 31 L N 0.048 121.274 121.223 0.006 0.000 2.469 31 L HA 0.721 5.061 4.340 0.000 0.000 0.256 31 L C 0.583 177.457 176.870 0.007 0.000 1.006 31 L CA -0.222 54.622 54.840 0.006 0.000 0.832 31 L CB 2.327 44.390 42.059 0.007 0.000 1.421 31 L HN 0.895 nan 8.230 nan 0.000 0.410 32 S N 1.449 117.153 115.700 0.006 0.000 2.510 32 S HA 0.250 4.720 4.470 0.000 0.000 0.279 32 S C -2.062 172.542 174.600 0.008 0.000 1.284 32 S CA -0.888 57.316 58.200 0.006 0.000 1.059 32 S CB 0.991 64.195 63.200 0.006 0.000 0.901 32 S HN 0.476 nan 8.310 nan 0.000 0.491 33 P HA -0.030 nan 4.420 nan 0.000 0.224 33 P C -1.586 175.719 177.300 0.008 0.000 1.142 33 P CA 0.705 63.809 63.100 0.007 0.000 0.778 33 P CB -0.597 31.106 31.700 0.005 0.000 0.764 34 P HA 0.068 nan 4.420 nan 0.000 0.236 34 P C 1.661 178.969 177.300 0.013 0.000 1.174 34 P CA 0.811 63.917 63.100 0.010 0.000 0.840 34 P CB 0.085 31.791 31.700 0.008 0.000 0.947 35 S N -0.159 115.548 115.700 0.012 0.000 2.357 35 S HA -0.077 4.393 4.470 0.000 0.000 0.221 35 S C 2.016 176.626 174.600 0.015 0.000 1.031 35 S CA 1.077 59.285 58.200 0.012 0.000 0.982 35 S CB -1.218 61.987 63.200 0.009 0.000 0.853 35 S HN -0.101 nan 8.310 nan 0.000 0.458 36 V N 1.766 121.690 119.914 0.015 0.000 2.343 36 V HA -0.128 3.992 4.120 0.000 0.000 0.247 36 V C 2.924 179.034 176.094 0.026 0.000 1.051 36 V CA 2.572 64.883 62.300 0.019 0.000 1.036 36 V CB -1.107 30.727 31.823 0.018 0.000 0.654 36 V HN 0.881 nan 8.190 nan 0.000 0.451 37 T N -1.819 112.750 114.554 0.024 0.000 2.929 37 T HA -0.199 4.151 4.350 0.000 0.000 0.271 37 T C 1.708 176.429 174.700 0.035 0.000 1.085 37 T CA 1.829 63.946 62.100 0.028 0.000 1.125 37 T CB -0.227 68.653 68.868 0.019 0.000 0.874 37 T HN 0.559 nan 8.240 nan 0.000 0.494 38 E N 1.535 121.754 120.200 0.032 0.000 2.016 38 E HA -0.028 4.322 4.350 0.000 0.000 0.190 38 E C 2.448 179.076 176.600 0.047 0.000 0.985 38 E CA 1.279 57.701 56.400 0.037 0.000 0.802 38 E CB -0.379 29.339 29.700 0.030 0.000 0.762 38 E HN 0.586 nan 8.360 nan 0.000 0.448 39 R N -0.068 120.454 120.500 0.038 0.000 2.162 39 R HA -0.209 4.131 4.340 0.000 0.000 0.245 39 R C 2.446 178.779 176.300 0.055 0.000 1.129 39 R CA 2.066 58.187 56.100 0.036 0.000 0.940 39 R CB -1.229 29.085 30.300 0.023 0.000 0.875 39 R HN 0.146 nan 8.270 nan 0.000 0.437 40 V N 0.766 120.717 119.914 0.062 0.000 2.324 40 V HA -0.323 3.797 4.120 0.000 0.000 0.250 40 V C 2.951 179.108 176.094 0.105 0.000 1.060 40 V CA 2.609 64.962 62.300 0.088 0.000 1.042 40 V CB -1.008 30.874 31.823 0.098 0.000 0.650 40 V HN 0.587 nan 8.190 nan 0.000 0.450 41 R N -0.664 119.889 120.500 0.090 0.000 2.189 41 R HA -0.132 4.208 4.340 0.000 0.000 0.223 41 R C 1.977 178.349 176.300 0.121 0.000 1.092 41 R CA 1.406 57.562 56.100 0.093 0.000 0.989 41 R CB -0.753 29.588 30.300 0.067 0.000 0.876 41 R HN 0.661 nan 8.270 nan 0.000 0.457 42 Q N 0.344 120.225 119.800 0.136 0.000 2.062 42 Q HA 0.091 4.431 4.340 0.000 0.000 0.196 42 Q C 2.426 178.585 176.000 0.264 0.000 0.967 42 Q CA 1.270 57.204 55.803 0.217 0.000 0.832 42 Q CB -0.117 28.698 28.738 0.128 0.000 0.899 42 Q HN 0.586 nan 8.270 nan 0.000 0.442 43 L N 0.871 122.179 121.223 0.141 0.000 2.042 43 L HA -0.219 4.121 4.340 0.000 0.000 0.210 43 L C 2.275 179.222 176.870 0.129 0.000 1.076 43 L CA 1.369 56.275 54.840 0.109 0.000 0.749 43 L CB -0.481 41.611 42.059 0.055 0.000 0.893 43 L HN 0.252 nan 8.230 nan 0.000 0.432 44 E N -0.021 120.255 120.200 0.128 0.000 2.072 44 E HA -0.165 4.185 4.350 0.000 0.000 0.191 44 E C 2.332 178.988 176.600 0.094 0.000 0.985 44 E CA 1.534 58.001 56.400 0.112 0.000 0.801 44 E CB -0.054 29.726 29.700 0.134 0.000 0.750 44 E HN 0.567 nan 8.360 nan 0.000 0.452 45 S N 0.861 116.620 115.700 0.099 0.000 2.345 45 S HA -0.130 4.340 4.470 0.000 0.000 0.220 45 S C 1.880 176.423 174.600 -0.095 0.000 1.031 45 S CA 0.787 58.974 58.200 -0.022 0.000 0.996 45 S CB -0.706 62.438 63.200 -0.093 0.000 0.882 45 S HN 0.137 nan 8.310 nan 0.000 0.445 46 F N 2.582 122.538 119.950 0.010 0.000 2.365 46 F HA 0.231 4.758 4.527 0.000 0.000 0.300 46 F C 2.145 177.946 175.800 0.001 0.000 1.090 46 F CA 0.726 58.729 58.000 0.005 0.000 1.408 46 F CB -0.742 38.260 39.000 0.003 0.000 1.060 46 F HN 0.489 nan 8.300 nan 0.000 0.534 47 G N -0.248 108.650 108.800 0.164 0.000 2.140 47 G HA2 -0.268 3.692 3.960 0.000 0.000 0.211 47 G HA3 -0.268 3.692 3.960 0.000 0.000 0.211 47 G C 0.824 175.761 174.900 0.062 0.000 1.013 47 G CA 0.272 45.419 45.100 0.078 0.000 0.705 47 G HN 0.255 nan 8.290 nan 0.000 0.508 48 I N 0.661 121.276 120.570 0.075 0.000 2.090 48 I HA 0.049 4.219 4.170 0.000 0.000 0.236 48 I C 1.977 178.088 176.117 -0.010 0.000 1.064 48 I CA 1.169 62.487 61.300 0.030 0.000 1.324 48 I CB -0.213 37.801 38.000 0.024 0.000 1.044 48 I HN 0.380 nan 8.210 nan 0.000 0.399 49 I N 1.580 122.137 120.570 -0.023 0.000 2.505 49 I HA -0.035 4.135 4.170 0.000 0.000 0.287 49 I C 1.248 177.316 176.117 -0.082 0.000 1.104 49 I CA 0.361 61.598 61.300 -0.106 0.000 1.387 49 I CB 0.418 38.314 38.000 -0.173 0.000 1.404 49 I HN 0.215 nan 8.210 nan 0.000 0.528 50 K N 4.432 124.771 120.400 -0.100 0.000 2.276 50 K HA 0.189 4.509 4.320 0.000 0.000 0.198 50 K C 0.424 176.996 176.600 -0.046 0.000 1.052 50 K CA 0.402 56.660 56.287 -0.049 0.000 0.984 50 K CB 0.642 33.125 32.500 -0.028 0.000 0.836 50 K HN 0.586 nan 8.250 nan 0.000 0.490 51 Q N -0.677 119.050 119.800 -0.122 0.000 2.617 51 Q HA 0.187 4.527 4.340 0.000 0.000 0.270 51 Q C -1.989 173.906 176.000 -0.174 0.000 0.967 51 Q CA -0.569 55.205 55.803 -0.048 0.000 0.887 51 Q CB 1.410 30.152 28.738 0.007 0.000 1.516 51 Q HN -0.015 nan 8.270 nan 0.000 0.395 52 Y N 0.596 120.904 120.300 0.014 0.000 2.331 52 Y HA 0.629 5.179 4.550 0.000 0.000 0.338 52 Y C 0.555 176.462 175.900 0.011 0.000 0.992 52 Y CA -0.081 58.026 58.100 0.013 0.000 1.121 52 Y CB 2.272 40.739 38.460 0.011 0.000 1.184 52 Y HN 0.616 nan 8.280 nan 0.000 0.469 53 T N 2.415 117.047 114.554 0.130 0.000 2.618 53 T HA 0.733 5.083 4.350 0.000 0.000 0.293 53 T C -2.223 172.516 174.700 0.065 0.000 1.093 53 T CA -0.537 61.611 62.100 0.079 0.000 1.061 53 T CB 1.057 69.953 68.868 0.047 0.000 1.498 53 T HN 0.417 nan 8.240 nan 0.000 0.494 54 L N 1.433 122.683 121.223 0.045 0.000 2.445 54 L HA 0.651 4.991 4.340 0.000 0.000 0.262 54 L C -1.263 175.624 176.870 0.029 0.000 0.974 54 L CA -0.438 54.424 54.840 0.036 0.000 0.822 54 L CB 2.249 44.326 42.059 0.030 0.000 1.339 54 L HN 0.571 nan 8.230 nan 0.000 0.409 55 E N 2.813 123.029 120.200 0.026 0.000 2.151 55 E HA 0.474 4.824 4.350 0.000 0.000 0.275 55 E C -1.265 175.346 176.600 0.019 0.000 0.936 55 E CA -0.382 56.032 56.400 0.024 0.000 0.777 55 E CB 2.350 32.064 29.700 0.025 0.000 1.108 55 E HN 0.316 nan 8.360 nan 0.000 0.401 56 V N 2.662 122.585 119.914 0.015 0.000 2.581 56 V HA 0.095 4.215 4.120 0.000 0.000 0.303 56 V C -0.207 175.892 176.094 0.008 0.000 1.041 56 V CA -0.808 61.498 62.300 0.009 0.000 0.907 56 V CB 2.090 33.915 31.823 0.004 0.000 0.994 56 V HN 0.526 nan 8.190 nan 0.000 0.442 57 D N 3.750 124.154 120.400 0.007 0.000 2.374 57 D HA 0.124 4.764 4.640 0.000 0.000 0.240 57 D C 1.119 177.419 176.300 -0.000 0.000 1.229 57 D CA -0.028 53.975 54.000 0.006 0.000 0.895 57 D CB 1.272 42.076 40.800 0.008 0.000 1.046 57 D HN 0.452 nan 8.370 nan 0.000 0.498 58 Q N 2.958 122.756 119.800 -0.005 0.000 2.234 58 Q HA -0.190 4.150 4.340 0.000 0.000 0.206 58 Q C 1.981 177.974 176.000 -0.011 0.000 0.980 58 Q CA 1.640 57.435 55.803 -0.014 0.000 0.869 58 Q CB -0.424 28.299 28.738 -0.024 0.000 0.912 58 Q HN 0.654 nan 8.270 nan 0.000 0.436 59 K N 1.775 122.173 120.400 -0.004 0.000 2.103 59 K HA -0.095 4.225 4.320 0.000 0.000 0.204 59 K C 1.872 178.471 176.600 -0.001 0.000 1.052 59 K CA 1.167 57.453 56.287 -0.001 0.000 0.945 59 K CB -0.327 32.176 32.500 0.006 0.000 0.722 59 K HN 0.195 nan 8.250 nan 0.000 0.443 60 K N 0.094 120.493 120.400 -0.000 0.000 2.217 60 K HA 0.144 4.464 4.320 0.000 0.000 0.202 60 K C 1.765 178.363 176.600 -0.003 0.000 1.051 60 K CA 0.783 57.070 56.287 -0.000 0.000 0.952 60 K CB -0.055 32.447 32.500 0.002 0.000 0.736 60 K HN 0.293 nan 8.250 nan 0.000 0.453 61 L N 0.716 121.935 121.223 -0.006 0.000 2.711 61 L HA 0.018 4.358 4.340 0.000 0.000 0.242 61 L C 0.885 177.748 176.870 -0.012 0.000 1.153 61 L CA 0.310 55.144 54.840 -0.009 0.000 0.898 61 L CB -0.561 41.490 42.059 -0.013 0.000 1.044 61 L HN 0.413 nan 8.230 nan 0.000 0.437 62 G N 0.493 109.287 108.800 -0.010 0.000 2.143 62 G HA2 -0.290 3.670 3.960 0.000 0.000 0.248 62 G HA3 -0.290 3.670 3.960 0.000 0.000 0.248 62 G C 0.152 175.043 174.900 -0.015 0.000 0.991 62 G CA -0.110 44.984 45.100 -0.010 0.000 0.689 62 G HN 0.328 nan 8.290 nan 0.000 0.522 63 L N 0.755 121.967 121.223 -0.019 0.000 2.679 63 L HA 0.318 4.658 4.340 0.000 0.000 0.238 63 L C -1.207 175.649 176.870 -0.023 0.000 1.330 63 L CA -1.637 53.186 54.840 -0.029 0.000 0.935 63 L CB 1.503 43.537 42.059 -0.043 0.000 1.243 63 L HN -0.033 nan 8.230 nan 0.000 0.484 64 P HA 0.008 nan 4.420 nan 0.000 0.245 64 P C 0.318 177.616 177.300 -0.003 0.000 1.212 64 P CA 0.451 63.549 63.100 -0.003 0.000 0.774 64 P CB 0.580 32.283 31.700 0.005 0.000 0.999 65 V N 0.352 120.256 119.914 -0.016 0.000 2.398 65 V HA 0.337 4.457 4.120 0.000 0.000 0.286 65 V C 0.311 176.374 176.094 -0.051 0.000 1.026 65 V CA -0.160 62.127 62.300 -0.021 0.000 0.868 65 V CB 1.544 33.357 31.823 -0.016 0.000 0.982 65 V HN -0.025 nan 8.190 nan 0.000 0.443 66 S N 2.756 118.426 115.700 -0.051 0.000 2.566 66 S HA 0.769 5.239 4.470 0.000 0.000 0.298 66 S C -0.767 173.784 174.600 -0.081 0.000 1.083 66 S CA -0.538 57.613 58.200 -0.082 0.000 0.978 66 S CB 1.864 65.026 63.200 -0.064 0.000 1.073 66 S HN 0.789 nan 8.310 nan 0.000 0.491 67 C N 2.204 121.440 119.300 -0.107 0.000 2.888 67 C HA 0.574 5.034 4.460 0.000 0.000 0.308 67 C C -0.860 174.092 174.990 -0.065 0.000 1.213 67 C CA -0.898 58.077 59.018 -0.073 0.000 1.461 67 C CB 1.054 28.750 27.740 -0.074 0.000 1.934 67 C HN 0.713 nan 8.230 nan 0.000 0.474 68 I N 2.613 123.206 120.570 0.037 0.000 2.385 68 I HA 0.538 4.708 4.170 0.000 0.000 0.294 68 I C -0.189 176.035 176.117 0.178 0.000 0.988 68 I CA -0.228 61.142 61.300 0.117 0.000 1.265 68 I CB 1.292 39.414 38.000 0.203 0.000 1.388 68 I HN 0.331 nan 8.210 nan 0.000 0.480 69 V N 6.168 126.183 119.914 0.169 0.000 2.531 69 V HA 0.327 4.447 4.120 0.000 0.000 0.301 69 V C -0.073 176.164 176.094 0.238 0.000 1.034 69 V CA -0.867 61.539 62.300 0.178 0.000 0.865 69 V CB 2.009 33.964 31.823 0.221 0.000 0.995 69 V HN 0.650 nan 8.190 nan 0.000 0.424 70 E N 3.043 123.360 120.200 0.195 0.000 2.200 70 E HA 0.682 5.032 4.350 0.000 0.000 0.283 70 E C -0.258 176.443 176.600 0.169 0.000 1.015 70 E CA -0.368 56.155 56.400 0.205 0.000 0.819 70 E CB 1.900 31.707 29.700 0.178 0.000 1.081 70 E HN 0.817 nan 8.360 nan 0.000 0.397 71 A N 2.714 125.649 122.820 0.193 0.000 2.330 71 A HA 0.505 4.825 4.320 0.000 0.000 0.327 71 A C -0.322 177.278 177.584 0.027 0.000 1.155 71 A CA -0.633 51.470 52.037 0.109 0.000 0.803 71 A CB 1.632 20.685 19.000 0.088 0.000 1.208 71 A HN 0.475 nan 8.150 nan 0.000 0.477 72 T N 1.665 116.199 114.554 -0.033 0.000 2.815 72 T HA 0.487 4.837 4.350 0.000 0.000 0.289 72 T C -0.518 174.094 174.700 -0.146 0.000 1.000 72 T CA -0.394 61.666 62.100 -0.068 0.000 0.958 72 T CB 0.407 69.262 68.868 -0.022 0.000 0.944 72 T HN 0.569 nan 8.240 nan 0.000 0.442 73 V N 6.084 125.852 119.914 -0.244 0.000 2.655 73 V HA 0.247 4.367 4.120 0.000 0.000 0.300 73 V C 0.761 176.718 176.094 -0.228 0.000 1.044 73 V CA 0.052 62.135 62.300 -0.361 0.000 1.095 73 V CB 0.638 32.023 31.823 -0.730 0.000 0.952 73 V HN 0.847 nan 8.190 nan 0.000 0.485 74 K N 4.067 124.373 120.400 -0.157 0.000 2.098 74 K HA 0.352 4.672 4.320 0.000 0.000 0.261 74 K C 0.662 177.200 176.600 -0.104 0.000 0.987 74 K CA -0.512 55.710 56.287 -0.109 0.000 0.916 74 K CB 0.444 32.889 32.500 -0.092 0.000 1.039 74 K HN 0.764 nan 8.250 nan 0.000 0.455 75 N N 0.624 119.281 118.700 -0.073 0.000 2.708 75 N HA -0.312 4.428 4.740 0.000 0.000 0.251 75 N C 0.024 175.514 175.510 -0.032 0.000 1.123 75 N CA 1.009 54.032 53.050 -0.045 0.000 0.739 75 N CB -1.408 37.055 38.487 -0.041 0.000 1.113 75 N HN 0.901 nan 8.380 nan 0.000 0.561 76 A N -1.290 121.491 122.820 -0.064 0.000 2.861 76 A HA -0.247 4.073 4.320 0.000 0.000 0.261 76 A C 0.180 177.746 177.584 -0.029 0.000 1.351 76 A CA 1.460 53.490 52.037 -0.012 0.000 0.904 76 A CB -1.390 17.661 19.000 0.085 0.000 1.076 76 A HN 0.453 nan 8.150 nan 0.000 0.729 77 D N -1.065 119.262 120.400 -0.123 0.000 2.557 77 D HA 0.503 5.143 4.640 0.000 0.000 0.236 77 D C 0.866 177.150 176.300 -0.026 0.000 1.154 77 D CA -0.352 53.643 54.000 -0.008 0.000 0.985 77 D CB -0.238 40.583 40.800 0.035 0.000 1.010 77 D HN 0.463 nan 8.370 nan 0.000 0.516 78 Y N 0.818 121.223 120.300 0.176 0.000 2.181 78 Y HA -0.154 4.396 4.550 0.000 0.000 0.288 78 Y C 2.261 178.314 175.900 0.254 0.000 1.146 78 Y CA 0.892 59.141 58.100 0.247 0.000 1.164 78 Y CB 0.106 38.690 38.460 0.206 0.000 0.982 78 Y HN 0.272 nan 8.280 nan 0.000 0.515 79 E N 0.480 120.873 120.200 0.321 0.000 2.051 79 E HA -0.196 4.154 4.350 0.000 0.000 0.192 79 E C 2.285 178.986 176.600 0.170 0.000 0.991 79 E CA 1.178 57.706 56.400 0.215 0.000 0.799 79 E CB -0.179 29.620 29.700 0.165 0.000 0.748 79 E HN 0.283 nan 8.360 nan 0.000 0.449 80 R N -0.885 119.722 120.500 0.179 0.000 2.115 80 R HA -0.120 4.220 4.340 0.000 0.000 0.230 80 R C 2.194 178.596 176.300 0.171 0.000 1.111 80 R CA 1.178 57.385 56.100 0.178 0.000 0.976 80 R CB -0.389 30.039 30.300 0.214 0.000 0.870 80 R HN 0.290 nan 8.270 nan 0.000 0.445 81 F N 1.658 121.653 119.950 0.074 0.000 2.163 81 F HA -0.068 4.459 4.527 0.000 0.000 0.297 81 F C 2.245 178.020 175.800 -0.042 0.000 1.094 81 F CA 1.597 59.606 58.000 0.016 0.000 1.290 81 F CB -0.129 38.876 39.000 0.008 0.000 1.017 81 F HN -0.105 nan 8.300 nan 0.000 0.483 82 K N 0.053 120.471 120.400 0.030 0.000 2.026 82 K HA -0.144 4.176 4.320 0.000 0.000 0.208 82 K C 2.184 178.672 176.600 -0.188 0.000 1.048 82 K CA 1.746 57.967 56.287 -0.109 0.000 0.929 82 K CB -0.368 32.185 32.500 0.087 0.000 0.713 82 K HN 0.259 nan 8.250 nan 0.000 0.439 83 S N 0.356 115.999 115.700 -0.095 0.000 2.365 83 S HA -0.214 4.256 4.470 0.000 0.000 0.225 83 S C 1.623 176.106 174.600 -0.196 0.000 1.039 83 S CA 1.582 59.721 58.200 -0.103 0.000 1.033 83 S CB -0.635 62.550 63.200 -0.024 0.000 0.887 83 S HN 0.458 nan 8.310 nan 0.000 0.447 84 Y N 2.308 122.356 120.300 -0.421 0.000 2.053 84 Y HA -0.197 4.353 4.550 0.000 0.000 0.277 84 Y C 2.055 177.636 175.900 -0.532 0.000 1.159 84 Y CA 1.340 59.066 58.100 -0.623 0.000 1.125 84 Y CB -0.666 37.062 38.460 -1.219 0.000 0.969 84 Y HN 0.112 nan 8.280 nan 0.000 0.492 85 I N 0.970 120.987 120.570 -0.922 0.000 2.335 85 I HA -0.309 3.861 4.170 0.000 0.000 0.251 85 I C 2.054 177.850 176.117 -0.534 0.000 1.129 85 I CA 1.563 62.351 61.300 -0.853 0.000 1.402 85 I CB -1.371 36.127 38.000 -0.836 0.000 1.069 85 I HN 0.506 nan 8.210 nan 0.000 0.424 86 Q N -0.471 119.089 119.800 -0.399 0.000 2.482 86 Q HA -0.051 4.289 4.340 0.000 0.000 0.209 86 Q C 1.548 177.409 176.000 -0.232 0.000 0.961 86 Q CA 1.130 56.779 55.803 -0.256 0.000 0.945 86 Q CB -0.090 28.546 28.738 -0.171 0.000 1.012 86 Q HN 0.618 nan 8.270 nan 0.000 0.515 87 T N -2.834 111.541 114.554 -0.299 0.000 3.086 87 T HA 0.266 4.616 4.350 0.000 0.000 0.250 87 T C 0.453 175.006 174.700 -0.245 0.000 1.074 87 T CA -0.205 61.757 62.100 -0.231 0.000 0.988 87 T CB 0.091 68.841 68.868 -0.196 0.000 0.988 87 T HN -0.011 nan 8.240 nan 0.000 0.530 88 L N 2.864 123.904 121.223 -0.304 0.000 2.309 88 L HA 0.554 4.894 4.340 0.000 0.000 0.282 88 L C -2.147 174.617 176.870 -0.176 0.000 1.036 88 L CA -2.404 52.290 54.840 -0.245 0.000 0.806 88 L CB 1.270 43.154 42.059 -0.293 0.000 1.220 88 L HN 0.041 nan 8.230 nan 0.000 0.429 89 P HA 0.257 nan 4.420 nan 0.000 0.279 89 P C -0.604 176.612 177.300 -0.141 0.000 1.252 89 P CA -0.279 62.752 63.100 -0.115 0.000 0.811 89 P CB 0.853 32.504 31.700 -0.082 0.000 1.035 90 N N -0.757 117.860 118.700 -0.137 0.000 2.869 90 N HA -0.090 4.650 4.740 0.000 0.000 0.249 90 N C -0.697 174.682 175.510 -0.219 0.000 1.104 90 N CA 0.548 53.504 53.050 -0.157 0.000 0.760 90 N CB -1.456 36.942 38.487 -0.149 0.000 1.108 90 N HN 0.352 nan 8.380 nan 0.000 0.555 91 I N 1.405 121.844 120.570 -0.219 0.000 2.310 91 I HA 0.109 4.279 4.170 0.000 0.000 0.287 91 I C 1.741 177.712 176.117 -0.243 0.000 1.073 91 I CA -0.181 60.959 61.300 -0.267 0.000 1.216 91 I CB 0.813 38.666 38.000 -0.244 0.000 1.415 91 I HN 0.139 nan 8.210 nan 0.000 0.480 92 E N 5.671 125.687 120.200 -0.307 0.000 2.153 92 E HA -0.127 4.223 4.350 0.000 0.000 0.194 92 E C -0.431 176.087 176.600 -0.136 0.000 0.988 92 E CA 1.222 57.484 56.400 -0.230 0.000 0.811 92 E CB 0.407 29.950 29.700 -0.262 0.000 0.746 92 E HN 0.533 nan 8.360 nan 0.000 0.466 93 F N -3.127 116.736 119.950 -0.146 0.000 2.770 93 F HA 0.457 4.984 4.527 0.000 0.000 0.313 93 F C -1.491 174.152 175.800 -0.262 0.000 1.154 93 F CA -2.014 55.827 58.000 -0.265 0.000 0.923 93 F CB 0.954 39.720 39.000 -0.390 0.000 1.301 93 F HN -0.244 nan 8.300 nan 0.000 0.449 94 C N 2.718 122.027 119.300 0.015 0.000 2.679 94 C HA 0.673 5.133 4.460 0.000 0.000 0.354 94 C C -1.699 173.339 174.990 0.080 0.000 1.067 94 C CA -0.551 58.538 59.018 0.118 0.000 1.317 94 C CB -0.666 27.102 27.740 0.047 0.000 1.843 94 C HN 0.751 nan 8.230 nan 0.000 0.459 95 Y N 3.474 124.031 120.300 0.429 0.000 2.320 95 Y HA 0.562 5.112 4.550 0.000 0.000 0.334 95 Y C 0.671 176.763 175.900 0.320 0.000 1.055 95 Y CA -0.528 57.734 58.100 0.270 0.000 1.143 95 Y CB 0.824 39.343 38.460 0.098 0.000 1.193 95 Y HN 0.600 nan 8.280 nan 0.000 0.477 96 R N 4.673 125.383 120.500 0.350 0.000 2.347 96 R HA 0.437 4.777 4.340 0.000 0.000 0.304 96 R C -1.199 175.083 176.300 -0.030 0.000 1.072 96 R CA -0.085 55.989 56.100 -0.044 0.000 0.980 96 R CB -0.311 29.958 30.300 -0.052 0.000 0.986 96 R HN 0.728 nan 8.270 nan 0.000 0.448 97 I N 0.860 121.365 120.570 -0.108 0.000 2.892 97 I HA 0.766 4.936 4.170 0.000 0.000 0.306 97 I C -0.279 175.798 176.117 -0.067 0.000 1.078 97 I CA -1.503 59.771 61.300 -0.043 0.000 1.032 97 I CB 2.297 40.307 38.000 0.017 0.000 1.229 97 I HN 0.640 nan 8.210 nan 0.000 0.435 98 A N 2.718 125.510 122.820 -0.047 0.000 2.346 98 A HA 0.858 5.178 4.320 0.000 0.000 0.252 98 A C 0.641 178.210 177.584 -0.024 0.000 1.089 98 A CA 0.571 52.584 52.037 -0.040 0.000 0.797 98 A CB -0.318 18.661 19.000 -0.036 0.000 1.047 98 A HN 1.933 nan 8.150 nan 0.000 0.494 99 G N -1.541 107.249 108.800 -0.018 0.000 2.306 99 G HA2 0.418 4.378 3.960 0.000 0.000 0.262 99 G HA3 0.418 4.378 3.960 0.000 0.000 0.262 99 G C 0.619 175.519 174.900 -0.000 0.000 1.263 99 G CA 0.397 45.495 45.100 -0.004 0.000 1.088 99 G HN 1.820 nan 8.290 nan 0.000 0.489 100 A N -0.482 122.344 122.820 0.011 0.000 1.997 100 A HA 0.799 5.119 4.320 0.000 0.000 0.212 100 A C 1.723 179.317 177.584 0.017 0.000 1.178 100 A CA 2.173 54.218 52.037 0.014 0.000 0.698 100 A CB -0.667 18.345 19.000 0.020 0.000 0.842 100 A HN 2.430 nan 8.150 nan 0.000 0.458 101 A N -1.546 121.289 122.820 0.025 0.000 2.246 101 A HA 0.427 4.747 4.320 0.000 0.000 0.291 101 A C 1.085 178.665 177.584 -0.007 0.000 1.103 101 A CA 0.212 52.265 52.037 0.027 0.000 0.844 101 A CB 0.050 19.090 19.000 0.066 0.000 1.136 101 A HN 0.482 nan 8.150 nan 0.000 0.500 102 C N -2.277 117.007 119.300 -0.027 0.000 2.525 102 C HA 0.365 4.825 4.460 0.000 0.000 0.291 102 C C 0.063 174.798 174.990 -0.426 0.000 1.351 102 C CA 0.105 59.014 59.018 -0.181 0.000 1.771 102 C CB -1.258 26.431 27.740 -0.085 0.000 2.177 102 C HN 0.618 nan 8.230 nan 0.000 0.510 103 Y N -0.652 119.693 120.300 0.076 0.000 2.504 103 Y HA 0.616 5.166 4.550 0.000 0.000 0.344 103 Y C -0.093 175.933 175.900 0.210 0.000 1.023 103 Y CA -0.799 57.399 58.100 0.164 0.000 1.020 103 Y CB 0.848 39.427 38.460 0.198 0.000 1.282 103 Y HN -0.129 nan 8.280 nan 0.000 0.454 104 M N 4.694 124.561 119.600 0.446 0.000 2.364 104 M HA 0.567 5.047 4.480 0.000 0.000 0.334 104 M C -1.233 175.398 176.300 0.551 0.000 1.107 104 M CA -0.784 54.789 55.300 0.454 0.000 0.988 104 M CB 1.559 34.426 32.600 0.446 0.000 1.673 104 M HN 0.688 nan 8.290 nan 0.000 0.441 105 L N 0.891 122.349 121.223 0.391 0.000 2.359 105 L HA 0.789 5.129 4.340 0.000 0.000 0.256 105 L C -0.855 175.861 176.870 -0.257 0.000 1.026 105 L CA -0.738 54.172 54.840 0.117 0.000 0.828 105 L CB 1.800 43.907 42.059 0.080 0.000 1.406 105 L HN 0.653 nan 8.230 nan 0.000 0.413 106 K N 1.981 121.856 120.400 -0.875 0.000 2.376 106 K HA 0.750 5.070 4.320 0.000 0.000 0.257 106 K C -1.287 174.980 176.600 -0.555 0.000 0.939 106 K CA -0.687 55.151 56.287 -0.749 0.000 0.809 106 K CB 1.605 33.449 32.500 -1.093 0.000 1.121 106 K HN 0.869 nan 8.250 nan 0.000 0.425 107 I N 0.588 120.904 120.570 -0.424 0.000 2.562 107 I HA 0.482 4.652 4.170 0.000 0.000 0.301 107 I C -0.992 174.950 176.117 -0.291 0.000 1.003 107 I CA -1.019 60.031 61.300 -0.417 0.000 1.127 107 I CB 1.913 39.552 38.000 -0.602 0.000 1.304 107 I HN 0.488 nan 8.210 nan 0.000 0.446 108 N N 3.220 121.776 118.700 -0.240 0.000 2.361 108 N HA 0.816 5.556 4.740 0.000 0.000 0.302 108 N C -1.075 174.348 175.510 -0.145 0.000 1.074 108 N CA -0.572 52.383 53.050 -0.158 0.000 0.850 108 N CB 2.133 40.545 38.487 -0.125 0.000 1.228 108 N HN 0.902 nan 8.380 nan 0.000 0.491 109 A N 0.867 123.625 122.820 -0.102 0.000 2.572 109 A HA 0.381 4.701 4.320 0.000 0.000 0.295 109 A C 0.151 177.708 177.584 -0.045 0.000 1.072 109 A CA -0.608 51.381 52.037 -0.080 0.000 0.691 109 A CB 1.055 20.005 19.000 -0.082 0.000 1.291 109 A HN 0.736 nan 8.150 nan 0.000 0.404 110 E N 0.356 120.538 120.200 -0.030 0.000 2.153 110 E HA -0.014 4.336 4.350 0.000 0.000 0.194 110 E C 0.707 177.302 176.600 -0.008 0.000 0.988 110 E CA 1.732 58.122 56.400 -0.016 0.000 0.811 110 E CB 0.001 29.696 29.700 -0.009 0.000 0.746 110 E HN 0.821 nan 8.360 nan 0.000 0.466 111 S N -2.266 113.431 115.700 -0.006 0.000 2.611 111 S HA 0.221 4.691 4.470 0.000 0.000 0.268 111 S C 0.425 175.029 174.600 0.007 0.000 1.156 111 S CA -0.879 57.324 58.200 0.003 0.000 0.817 111 S CB 0.288 63.494 63.200 0.009 0.000 1.122 111 S HN 0.017 nan 8.310 nan 0.000 0.466 112 L N 0.931 122.163 121.223 0.014 0.000 2.081 112 L HA -0.120 4.220 4.340 0.000 0.000 0.212 112 L C 2.814 179.700 176.870 0.028 0.000 1.080 112 L CA 2.227 57.080 54.840 0.021 0.000 0.754 112 L CB -0.509 41.565 42.059 0.025 0.000 0.893 112 L HN 0.968 nan 8.230 nan 0.000 0.433 113 E N 0.316 120.532 120.200 0.026 0.000 2.106 113 E HA -0.221 4.129 4.350 0.000 0.000 0.192 113 E C 2.187 178.811 176.600 0.041 0.000 0.984 113 E CA 1.056 57.474 56.400 0.031 0.000 0.806 113 E CB 0.033 29.747 29.700 0.024 0.000 0.750 113 E HN 0.470 nan 8.360 nan 0.000 0.458 114 A N 0.365 123.207 122.820 0.036 0.000 2.014 114 A HA -0.063 4.257 4.320 0.000 0.000 0.218 114 A C 2.298 179.932 177.584 0.084 0.000 1.163 114 A CA 1.006 53.071 52.037 0.046 0.000 0.652 114 A CB -0.306 18.705 19.000 0.019 0.000 0.808 114 A HN 0.212 nan 8.150 nan 0.000 0.449 115 V N -0.083 119.873 119.914 0.070 0.000 2.307 115 V HA -0.257 3.863 4.120 0.000 0.000 0.245 115 V C 2.471 178.676 176.094 0.185 0.000 1.045 115 V CA 2.192 64.562 62.300 0.117 0.000 1.024 115 V CB -0.733 31.121 31.823 0.053 0.000 0.651 115 V HN 0.728 nan 8.190 nan 0.000 0.449 116 E N 0.243 120.507 120.200 0.106 0.000 2.049 116 E HA -0.296 4.054 4.350 0.000 0.000 0.198 116 E C 1.953 178.600 176.600 0.079 0.000 1.007 116 E CA 1.822 58.270 56.400 0.080 0.000 0.809 116 E CB -0.140 29.589 29.700 0.049 0.000 0.749 116 E HN 0.629 nan 8.360 nan 0.000 0.450 117 D N 0.107 120.557 120.400 0.084 0.000 2.116 117 D HA -0.214 4.426 4.640 0.000 0.000 0.193 117 D C 1.770 178.140 176.300 0.117 0.000 0.998 117 D CA 1.124 55.173 54.000 0.082 0.000 0.836 117 D CB -0.620 40.225 40.800 0.076 0.000 0.951 117 D HN 0.261 nan 8.370 nan 0.000 0.449 118 F N 1.480 121.450 119.950 0.033 0.000 2.095 118 F HA -0.166 4.361 4.527 0.000 0.000 0.298 118 F C 2.230 178.075 175.800 0.075 0.000 1.104 118 F CA 1.184 59.217 58.000 0.055 0.000 1.232 118 F CB -0.318 38.699 39.000 0.027 0.000 0.987 118 F HN -0.146 nan 8.300 nan 0.000 0.475 119 I N 0.598 121.135 120.570 -0.056 0.000 2.179 119 I HA -0.347 3.823 4.170 0.000 0.000 0.242 119 I C 2.067 178.072 176.117 -0.186 0.000 1.088 119 I CA 1.384 62.568 61.300 -0.193 0.000 1.357 119 I CB -0.761 37.235 38.000 -0.007 0.000 1.051 119 I HN 0.176 nan 8.210 nan 0.000 0.409 120 N N 1.414 120.061 118.700 -0.088 0.000 2.061 120 N HA -0.226 4.514 4.740 0.000 0.000 0.193 120 N C 2.043 177.493 175.510 -0.100 0.000 1.030 120 N CA 2.270 55.275 53.050 -0.075 0.000 0.856 120 N CB -0.708 37.760 38.487 -0.032 0.000 1.023 120 N HN 0.392 nan 8.380 nan 0.000 0.424 121 K N 0.226 120.574 120.400 -0.085 0.000 2.211 121 K HA -0.043 4.277 4.320 0.000 0.000 0.203 121 K C 2.115 178.635 176.600 -0.133 0.000 1.050 121 K CA 1.735 57.994 56.287 -0.047 0.000 0.945 121 K CB -1.293 31.252 32.500 0.075 0.000 0.732 121 K HN 0.482 nan 8.250 nan 0.000 0.451 122 T N -1.142 113.260 114.554 -0.253 0.000 3.054 122 T HA -0.028 4.322 4.350 0.000 0.000 0.259 122 T C 2.080 176.692 174.700 -0.147 0.000 1.092 122 T CA 1.401 63.335 62.100 -0.276 0.000 1.121 122 T CB -0.362 68.275 68.868 -0.384 0.000 0.912 122 T HN 0.395 nan 8.240 nan 0.000 0.489 123 S N 2.703 118.306 115.700 -0.161 0.000 2.387 123 S HA -0.048 4.422 4.470 0.000 0.000 0.230 123 S C -0.600 173.886 174.600 -0.191 0.000 1.035 123 S CA 1.560 59.678 58.200 -0.135 0.000 1.014 123 S CB -1.427 61.699 63.200 -0.123 0.000 0.836 123 S HN 0.535 nan 8.310 nan 0.000 0.466 124 P HA -0.067 nan 4.420 nan 0.000 0.221 124 P C 0.505 177.468 177.300 -0.562 0.000 1.145 124 P CA 1.108 63.904 63.100 -0.508 0.000 0.795 124 P CB -0.061 31.173 31.700 -0.776 0.000 0.775 125 Y N -1.707 118.475 120.300 -0.197 0.000 2.522 125 Y HA 0.476 5.026 4.550 0.000 0.000 0.277 125 Y C 1.092 176.984 175.900 -0.013 0.000 1.104 125 Y CA -0.025 58.018 58.100 -0.095 0.000 1.260 125 Y CB 0.401 38.771 38.460 -0.150 0.000 1.151 125 Y HN -0.201 nan 8.280 nan 0.000 0.539 126 A N -0.018 122.865 122.820 0.105 0.000 2.589 126 A HA 0.462 4.782 4.320 0.000 0.000 0.296 126 A C -1.273 176.304 177.584 -0.012 0.000 1.062 126 A CA -0.927 51.120 52.037 0.016 0.000 0.686 126 A CB 0.937 19.956 19.000 0.031 0.000 1.282 126 A HN 0.141 nan 8.150 nan 0.000 0.404 127 Q N 0.602 120.382 119.800 -0.034 0.000 2.394 127 Q HA 0.522 4.862 4.340 0.000 0.000 0.248 127 Q C 0.036 176.039 176.000 0.005 0.000 0.992 127 Q CA 0.210 56.000 55.803 -0.022 0.000 0.888 127 Q CB 0.868 29.592 28.738 -0.024 0.000 1.257 127 Q HN 0.806 nan 8.270 nan 0.000 0.462 128 T N -2.444 112.115 114.554 0.007 0.000 2.893 128 T HA 0.600 4.950 4.350 0.000 0.000 0.293 128 T C -0.670 174.028 174.700 -0.003 0.000 1.027 128 T CA -0.844 61.277 62.100 0.035 0.000 0.988 128 T CB 1.282 70.191 68.868 0.068 0.000 1.043 128 T HN 0.269 nan 8.240 nan 0.000 0.461 129 V N 2.692 122.588 119.914 -0.030 0.000 2.384 129 V HA 0.514 4.634 4.120 0.000 0.000 0.287 129 V C 0.161 176.089 176.094 -0.276 0.000 1.020 129 V CA -0.639 61.574 62.300 -0.146 0.000 0.850 129 V CB 1.548 33.284 31.823 -0.145 0.000 0.987 129 V HN 1.127 nan 8.190 nan 0.000 0.436 130 T N 4.833 119.241 114.554 -0.245 0.000 2.749 130 T HA 0.448 4.798 4.350 0.000 0.000 0.287 130 T C -0.434 174.093 174.700 -0.287 0.000 0.970 130 T CA -0.313 61.674 62.100 -0.189 0.000 0.980 130 T CB 0.124 68.977 68.868 -0.025 0.000 0.924 130 T HN 0.604 nan 8.240 nan 0.000 0.456 131 H N 2.374 121.439 119.070 -0.008 0.000 2.638 131 H HA 0.319 4.875 4.556 0.000 0.000 0.303 131 H C -0.231 175.026 175.328 -0.119 0.000 1.034 131 H CA -0.502 55.508 56.048 -0.062 0.000 1.225 131 H CB 0.842 30.582 29.762 -0.037 0.000 1.394 131 H HN 0.301 nan 8.280 nan 0.000 0.477 132 V N 5.496 125.352 119.914 -0.096 0.000 2.585 132 V HA -0.015 4.105 4.120 0.000 0.000 0.296 132 V C 1.136 177.042 176.094 -0.314 0.000 1.035 132 V CA -0.043 62.143 62.300 -0.190 0.000 1.084 132 V CB 0.261 31.951 31.823 -0.221 0.000 0.953 132 V HN 0.578 nan 8.190 nan 0.000 0.483 133 I N 5.389 125.854 120.570 -0.175 0.000 2.452 133 I HA 0.147 4.317 4.170 0.000 0.000 0.287 133 I C 0.725 176.797 176.117 -0.075 0.000 1.079 133 I CA 0.426 61.654 61.300 -0.120 0.000 1.387 133 I CB 0.567 38.550 38.000 -0.028 0.000 1.404 133 I HN 0.588 nan 8.210 nan 0.000 0.522 134 F N 3.333 123.302 119.950 0.031 0.000 2.179 134 F HA -0.030 4.497 4.527 0.000 0.000 0.292 134 F C 1.399 177.211 175.800 0.020 0.000 1.089 134 F CA 0.400 58.415 58.000 0.024 0.000 1.295 134 F CB 0.217 39.231 39.000 0.024 0.000 1.041 134 F HN 0.630 nan 8.300 nan 0.000 0.487 135 S N -1.255 114.579 115.700 0.222 0.000 2.655 135 S HA 0.364 4.834 4.470 0.000 0.000 0.266 135 S C -1.356 173.303 174.600 0.097 0.000 1.149 135 S CA -1.095 57.184 58.200 0.131 0.000 0.818 135 S CB 2.289 65.555 63.200 0.111 0.000 1.130 135 S HN 0.159 nan 8.310 nan 0.000 0.476 136 E N 0.109 120.352 120.200 0.071 0.000 2.293 136 E HA 0.630 4.980 4.350 0.000 0.000 0.270 136 E C -1.402 175.227 176.600 0.048 0.000 0.879 136 E CA -0.960 55.475 56.400 0.059 0.000 0.756 136 E CB 1.574 31.307 29.700 0.054 0.000 1.208 136 E HN 0.663 nan 8.360 nan 0.000 0.428 137 I N 3.493 124.088 120.570 0.043 0.000 2.371 137 I HA 0.125 4.295 4.170 0.000 0.000 0.290 137 I C -0.303 175.831 176.117 0.028 0.000 1.028 137 I CA -0.631 60.688 61.300 0.032 0.000 1.345 137 I CB 0.950 38.967 38.000 0.028 0.000 1.407 137 I HN 0.482 nan 8.210 nan 0.000 0.501 138 D N 5.014 125.428 120.400 0.024 0.000 2.401 138 D HA 0.027 4.667 4.640 0.000 0.000 0.254 138 D C 1.184 177.494 176.300 0.016 0.000 1.192 138 D CA 0.274 54.287 54.000 0.021 0.000 0.885 138 D CB 1.285 42.096 40.800 0.019 0.000 1.147 138 D HN 0.647 nan 8.370 nan 0.000 0.478 139 T N -1.366 113.197 114.554 0.015 0.000 3.000 139 T HA 0.142 4.492 4.350 0.000 0.000 0.248 139 T C 1.084 175.788 174.700 0.007 0.000 1.034 139 T CA 0.127 62.232 62.100 0.009 0.000 1.060 139 T CB 0.194 69.067 68.868 0.007 0.000 0.983 139 T HN 0.410 nan 8.240 nan 0.000 0.482 140 K N 0.000 120.406 120.400 0.010 0.000 2.780 140 K HA 0.000 4.320 4.320 0.000 0.000 0.191 140 K CA 0.000 56.292 56.287 0.008 0.000 0.838 140 K CB 0.000 32.506 32.500 0.010 0.000 1.064 140 K HN 0.000 nan 8.250 nan 0.000 0.543