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 2p6c_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKAYTKYLTF NTKKRRELIR ITDEVKKAVE ESEVKEGLCL VSSMHLTSSV DATA SEQUENCE IIQDDEEGLH EDIWEWLEKL APYRPDYKHH RTGEDNGDAH LKNLLTHLQV DATA SEQUENCE VLPITNGKLD LGPWQEIFYA EFDGQRPKRV VIKIIGE 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 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 K N 2.159 122.572 120.400 0.021 0.000 2.143 2 K HA 0.863 5.119 4.320 -0.106 0.000 0.272 2 K C -0.836 175.792 176.600 0.045 0.000 1.001 2 K CA -0.387 55.920 56.287 0.034 0.000 0.915 2 K CB 1.928 34.446 32.500 0.030 0.000 1.047 2 K HN 0.655 nan 8.250 nan 0.000 0.458 3 A N 2.526 125.384 122.820 0.064 0.000 2.486 3 A HA 0.556 4.812 4.320 -0.106 0.000 0.300 3 A C -2.104 175.553 177.584 0.121 0.000 1.048 3 A CA -0.586 51.492 52.037 0.068 0.000 0.696 3 A CB 1.040 20.057 19.000 0.029 0.000 1.278 3 A HN 0.707 nan 8.150 nan 0.000 0.405 4 Y N 0.745 121.030 120.300 -0.025 0.000 2.441 4 Y HA 0.635 5.119 4.550 -0.109 0.000 0.334 4 Y C -0.630 175.237 175.900 -0.056 0.000 1.061 4 Y CA -0.118 57.963 58.100 -0.031 0.000 1.032 4 Y CB 2.239 40.682 38.460 -0.029 0.000 1.266 4 Y HN 0.683 nan 8.280 nan 0.000 0.441 5 T N 5.672 119.779 114.554 -0.746 0.000 2.876 5 T HA 0.599 4.886 4.350 -0.106 0.000 0.289 5 T C -1.554 172.746 174.700 -0.667 0.000 1.014 5 T CA -0.910 60.862 62.100 -0.547 0.000 0.986 5 T CB 1.625 70.286 68.868 -0.344 0.000 1.021 5 T HN 0.509 nan 8.240 nan 0.000 0.458 6 K N 1.786 121.888 120.400 -0.496 0.000 2.543 6 K HA 0.524 4.781 4.320 -0.106 0.000 0.255 6 K C -2.220 174.171 176.600 -0.349 0.000 0.934 6 K CA -0.635 55.483 56.287 -0.282 0.000 0.810 6 K CB 1.094 33.569 32.500 -0.042 0.000 1.315 6 K HN 0.537 nan 8.250 nan 0.000 0.433 7 Y N 3.586 123.841 120.300 -0.075 0.000 2.352 7 Y HA 0.507 4.995 4.550 -0.104 0.000 0.339 7 Y C -0.306 175.524 175.900 -0.116 0.000 0.992 7 Y CA -0.861 57.196 58.100 -0.072 0.000 1.100 7 Y CB 1.392 39.811 38.460 -0.069 0.000 1.192 7 Y HN 0.256 nan 8.280 nan 0.000 0.458 8 L N 3.349 124.557 121.223 -0.026 0.000 2.307 8 L HA 0.600 4.876 4.340 -0.106 0.000 0.284 8 L C -0.281 176.317 176.870 -0.453 0.000 1.023 8 L CA -0.558 54.118 54.840 -0.273 0.000 0.810 8 L CB 1.717 43.606 42.059 -0.282 0.000 1.231 8 L HN 0.617 nan 8.230 nan 0.000 0.423 9 T N 2.562 116.751 114.554 -0.608 0.000 2.797 9 T HA 0.677 4.963 4.350 -0.106 0.000 0.279 9 T C -0.744 173.492 174.700 -0.773 0.000 0.991 9 T CA -0.276 61.524 62.100 -0.500 0.000 0.979 9 T CB 0.904 69.635 68.868 -0.228 0.000 0.943 9 T HN 0.125 nan 8.240 nan 0.000 0.444 10 F N 2.014 121.866 119.950 -0.163 0.000 2.577 10 F HA 0.613 5.076 4.527 -0.106 0.000 0.318 10 F C 0.561 176.330 175.800 -0.052 0.000 1.065 10 F CA -1.133 56.796 58.000 -0.118 0.000 0.929 10 F CB 1.594 40.476 39.000 -0.197 0.000 1.237 10 F HN 0.359 nan 8.300 nan 0.000 0.468 11 N N 1.244 120.055 118.700 0.184 0.000 2.732 11 N HA 0.059 4.736 4.740 -0.106 0.000 0.235 11 N C -0.896 174.683 175.510 0.114 0.000 1.466 11 N CA -0.255 52.861 53.050 0.109 0.000 0.751 11 N CB 0.549 39.067 38.487 0.051 0.000 1.317 11 N HN 0.705 nan 8.380 nan 0.000 0.525 12 T N -1.051 113.587 114.554 0.141 0.000 2.939 12 T HA 0.001 4.287 4.350 -0.106 0.000 0.319 12 T C 1.269 176.003 174.700 0.057 0.000 1.082 12 T CA -0.034 62.130 62.100 0.105 0.000 1.133 12 T CB 1.431 70.349 68.868 0.084 0.000 1.019 12 T HN 0.324 nan 8.240 nan 0.000 0.548 13 K N 0.796 121.222 120.400 0.043 0.000 2.288 13 K HA 0.036 4.292 4.320 -0.106 0.000 0.201 13 K C 0.479 177.080 176.600 0.002 0.000 1.048 13 K CA 0.820 57.120 56.287 0.023 0.000 0.956 13 K CB 0.101 32.615 32.500 0.023 0.000 0.746 13 K HN 0.582 nan 8.250 nan 0.000 0.461 14 K N -0.604 119.790 120.400 -0.010 0.000 2.281 14 K HA 0.267 4.524 4.320 -0.106 0.000 0.242 14 K C 0.628 177.206 176.600 -0.036 0.000 0.971 14 K CA -0.624 55.639 56.287 -0.040 0.000 0.834 14 K CB 1.667 34.118 32.500 -0.081 0.000 1.181 14 K HN -0.193 nan 8.250 nan 0.000 0.435 15 R N 0.601 121.075 120.500 -0.043 0.000 2.081 15 R HA -0.045 4.231 4.340 -0.106 0.000 0.235 15 R C 0.043 176.329 176.300 -0.023 0.000 1.131 15 R CA 1.564 57.652 56.100 -0.019 0.000 0.960 15 R CB 0.162 30.453 30.300 -0.015 0.000 0.856 15 R HN 0.328 nan 8.270 nan 0.000 0.436 16 R N 0.152 120.590 120.500 -0.103 0.000 2.494 16 R HA 0.348 4.625 4.340 -0.106 0.000 0.305 16 R C -1.013 175.126 176.300 -0.269 0.000 0.959 16 R CA -0.390 55.613 56.100 -0.162 0.000 0.864 16 R CB 2.161 32.221 30.300 -0.399 0.000 1.159 16 R HN 0.034 nan 8.270 nan 0.000 0.446 17 E N 2.044 122.198 120.200 -0.078 0.000 2.388 17 E HA 0.217 4.503 4.350 -0.106 0.000 0.280 17 E C -1.856 174.832 176.600 0.147 0.000 1.019 17 E CA -0.823 55.572 56.400 -0.009 0.000 0.806 17 E CB 1.738 31.422 29.700 -0.027 0.000 1.246 17 E HN 0.126 nan 8.360 nan 0.000 0.443 18 L N 4.401 125.733 121.223 0.182 0.000 2.280 18 L HA 0.488 4.764 4.340 -0.106 0.000 0.287 18 L C -1.271 175.703 176.870 0.173 0.000 1.023 18 L CA -0.548 54.360 54.840 0.114 0.000 0.819 18 L CB 1.027 43.085 42.059 -0.002 0.000 1.212 18 L HN 0.425 nan 8.230 nan 0.000 0.420 19 I N 4.934 125.618 120.570 0.190 0.000 2.418 19 I HA 0.387 4.493 4.170 -0.106 0.000 0.287 19 I C 0.440 176.666 176.117 0.183 0.000 1.008 19 I CA -0.630 60.781 61.300 0.185 0.000 1.104 19 I CB 1.562 39.603 38.000 0.068 0.000 1.264 19 I HN 0.479 nan 8.210 nan 0.000 0.438 20 R N 6.062 126.613 120.500 0.084 0.000 2.401 20 R HA 0.292 4.568 4.340 -0.106 0.000 0.299 20 R C 0.766 177.027 176.300 -0.065 0.000 1.064 20 R CA 0.206 56.178 56.100 -0.212 0.000 1.000 20 R CB 0.787 30.980 30.300 -0.178 0.000 0.973 20 R HN 0.699 nan 8.270 nan 0.000 0.438 21 I N -1.441 119.068 120.570 -0.102 0.000 4.160 21 I HA 0.165 4.271 4.170 -0.106 0.000 0.325 21 I C 0.734 176.843 176.117 -0.014 0.000 1.455 21 I CA -0.384 60.936 61.300 0.034 0.000 1.142 21 I CB 1.046 39.138 38.000 0.153 0.000 1.262 21 I HN 0.325 nan 8.210 nan 0.000 0.483 22 T N 1.200 115.699 114.554 -0.092 0.000 2.684 22 T HA -0.156 4.131 4.350 -0.106 0.000 0.267 22 T C 1.365 176.047 174.700 -0.030 0.000 1.036 22 T CA 2.378 64.438 62.100 -0.067 0.000 1.148 22 T CB -0.266 68.543 68.868 -0.099 0.000 0.863 22 T HN 0.405 nan 8.240 nan 0.000 0.436 23 D N 0.504 120.888 120.400 -0.026 0.000 2.178 23 D HA -0.046 4.530 4.640 -0.106 0.000 0.201 23 D C 2.211 178.510 176.300 -0.002 0.000 0.980 23 D CA 0.840 54.832 54.000 -0.012 0.000 0.842 23 D CB -0.251 40.545 40.800 -0.007 0.000 0.948 23 D HN 0.389 nan 8.370 nan 0.000 0.472 24 E N -0.157 120.050 120.200 0.012 0.000 2.077 24 E HA -0.109 4.177 4.350 -0.106 0.000 0.193 24 E C 2.167 178.779 176.600 0.020 0.000 0.989 24 E CA 0.518 56.931 56.400 0.021 0.000 0.800 24 E CB 0.028 29.756 29.700 0.047 0.000 0.746 24 E HN 0.042 nan 8.360 nan 0.000 0.452 25 V N 0.837 120.763 119.914 0.020 0.000 2.427 25 V HA -0.226 3.830 4.120 -0.106 0.000 0.248 25 V C 1.999 178.092 176.094 -0.001 0.000 1.051 25 V CA 1.621 63.932 62.300 0.018 0.000 1.048 25 V CB -0.335 31.499 31.823 0.019 0.000 0.666 25 V HN 0.206 nan 8.190 nan 0.000 0.456 26 K N 0.121 120.514 120.400 -0.011 0.000 2.097 26 K HA -0.214 4.043 4.320 -0.106 0.000 0.206 26 K C 2.282 178.860 176.600 -0.038 0.000 1.049 26 K CA 1.388 57.660 56.287 -0.025 0.000 0.933 26 K CB -0.194 32.292 32.500 -0.024 0.000 0.717 26 K HN 0.337 nan 8.250 nan 0.000 0.442 27 K N 0.802 121.186 120.400 -0.028 0.000 2.097 27 K HA -0.136 4.120 4.320 -0.106 0.000 0.206 27 K C 2.063 178.624 176.600 -0.066 0.000 1.049 27 K CA 1.236 57.502 56.287 -0.036 0.000 0.933 27 K CB -0.051 32.441 32.500 -0.013 0.000 0.717 27 K HN 0.117 nan 8.250 nan 0.000 0.442 28 A N 0.472 123.269 122.820 -0.037 0.000 1.898 28 A HA -0.083 4.173 4.320 -0.106 0.000 0.216 28 A C 2.193 179.640 177.584 -0.228 0.000 1.181 28 A CA 1.271 53.275 52.037 -0.054 0.000 0.620 28 A CB -0.500 18.570 19.000 0.116 0.000 0.819 28 A HN 0.163 nan 8.150 nan 0.000 0.442 29 V N 0.087 119.927 119.914 -0.124 0.000 2.407 29 V HA -0.274 3.782 4.120 -0.106 0.000 0.248 29 V C 2.525 178.513 176.094 -0.177 0.000 1.055 29 V CA 2.401 64.622 62.300 -0.131 0.000 1.049 29 V CB -0.570 31.213 31.823 -0.067 0.000 0.662 29 V HN 0.808 nan 8.190 nan 0.000 0.455 30 E N 0.210 120.316 120.200 -0.157 0.000 2.047 30 E HA -0.255 4.031 4.350 -0.106 0.000 0.191 30 E C 2.144 178.619 176.600 -0.208 0.000 0.987 30 E CA 1.554 57.868 56.400 -0.144 0.000 0.799 30 E CB -0.146 29.495 29.700 -0.098 0.000 0.752 30 E HN 0.690 nan 8.360 nan 0.000 0.449 31 E N 0.079 120.098 120.200 -0.301 0.000 2.209 31 E HA -0.187 4.100 4.350 -0.106 0.000 0.196 31 E C 2.101 178.354 176.600 -0.579 0.000 0.993 31 E CA 1.277 57.439 56.400 -0.396 0.000 0.819 31 E CB -0.077 29.373 29.700 -0.416 0.000 0.745 31 E HN 0.311 nan 8.360 nan 0.000 0.477 32 S N -0.019 115.254 115.700 -0.711 0.000 2.496 32 S HA -0.090 4.316 4.470 -0.106 0.000 0.224 32 S C 0.800 175.286 174.600 -0.191 0.000 0.996 32 S CA 0.573 58.453 58.200 -0.534 0.000 0.927 32 S CB 0.031 63.012 63.200 -0.366 0.000 0.774 32 S HN 0.268 nan 8.310 nan 0.000 0.524 33 E N -0.560 119.537 120.200 -0.171 0.000 3.370 33 E HA -0.148 4.138 4.350 -0.106 0.000 0.291 33 E C -0.737 175.826 176.600 -0.061 0.000 0.916 33 E CA 0.593 56.938 56.400 -0.092 0.000 0.981 33 E CB -2.042 27.621 29.700 -0.061 0.000 1.498 33 E HN 0.467 nan 8.360 nan 0.000 0.452 34 V N 0.830 120.706 119.914 -0.064 0.000 2.585 34 V HA -0.059 3.997 4.120 -0.106 0.000 0.296 34 V C 1.366 177.439 176.094 -0.034 0.000 1.035 34 V CA 1.015 63.294 62.300 -0.035 0.000 1.084 34 V CB 1.357 33.166 31.823 -0.022 0.000 0.953 34 V HN 0.165 nan 8.190 nan 0.000 0.483 35 K N 2.446 122.832 120.400 -0.023 0.000 2.078 35 K HA 0.142 4.398 4.320 -0.106 0.000 0.203 35 K C 0.280 176.870 176.600 -0.016 0.000 1.043 35 K CA 0.819 57.093 56.287 -0.021 0.000 0.960 35 K CB 0.265 32.755 32.500 -0.016 0.000 0.761 35 K HN 0.608 nan 8.250 nan 0.000 0.448 36 E N -0.284 119.909 120.200 -0.011 0.000 2.246 36 E HA 0.530 4.816 4.350 -0.106 0.000 0.266 36 E C -0.312 176.286 176.600 -0.003 0.000 0.880 36 E CA -0.461 55.934 56.400 -0.007 0.000 0.762 36 E CB 1.896 31.592 29.700 -0.006 0.000 1.180 36 E HN 0.305 nan 8.360 nan 0.000 0.416 37 G N 1.467 110.266 108.800 -0.001 0.000 2.348 37 G HA2 0.399 4.296 3.960 -0.106 0.000 0.296 37 G HA3 0.399 4.296 3.960 -0.106 0.000 0.296 37 G C -1.656 173.248 174.900 0.007 0.000 1.258 37 G CA -0.789 44.313 45.100 0.004 0.000 0.868 37 G HN 0.261 nan 8.290 nan 0.000 0.488 38 L N -0.417 120.813 121.223 0.011 0.000 2.354 38 L HA 0.686 4.962 4.340 -0.106 0.000 0.269 38 L C -0.760 176.120 176.870 0.018 0.000 1.005 38 L CA -0.879 53.969 54.840 0.014 0.000 0.819 38 L CB 2.286 44.355 42.059 0.016 0.000 1.311 38 L HN 0.669 nan 8.230 nan 0.000 0.423 39 C N 4.421 123.732 119.300 0.019 0.000 2.407 39 C HA 0.536 4.932 4.460 -0.106 0.000 0.328 39 C C -0.496 174.508 174.990 0.023 0.000 1.137 39 C CA -0.691 58.340 59.018 0.022 0.000 1.390 39 C CB 0.345 28.097 27.740 0.019 0.000 1.989 39 C HN 0.655 nan 8.230 nan 0.000 0.432 40 L N 7.313 128.547 121.223 0.018 0.000 2.305 40 L HA 0.775 5.051 4.340 -0.106 0.000 0.281 40 L C -0.659 176.220 176.870 0.014 0.000 1.085 40 L CA 0.402 55.253 54.840 0.018 0.000 0.813 40 L CB 1.430 43.495 42.059 0.010 0.000 1.157 40 L HN 0.523 nan 8.230 nan 0.000 0.436 41 V N 4.558 124.489 119.914 0.029 0.000 2.447 41 V HA 0.607 4.663 4.120 -0.106 0.000 0.292 41 V C -0.290 175.833 176.094 0.048 0.000 1.021 41 V CA -0.343 61.980 62.300 0.038 0.000 0.850 41 V CB 1.074 32.930 31.823 0.054 0.000 1.005 41 V HN 0.853 nan 8.190 nan 0.000 0.426 42 S N 2.835 118.561 115.700 0.044 0.000 2.541 42 S HA 0.601 5.007 4.470 -0.106 0.000 0.280 42 S C -0.347 174.308 174.600 0.091 0.000 1.112 42 S CA -0.362 57.867 58.200 0.047 0.000 0.925 42 S CB 2.047 65.255 63.200 0.012 0.000 1.067 42 S HN 0.841 nan 8.310 nan 0.000 0.479 43 S N 3.771 119.542 115.700 0.120 0.000 2.549 43 S HA 0.281 4.687 4.470 -0.106 0.000 0.279 43 S C 1.070 175.751 174.600 0.135 0.000 1.321 43 S CA -0.401 57.920 58.200 0.202 0.000 1.054 43 S CB 0.121 63.459 63.200 0.230 0.000 0.899 43 S HN 0.765 nan 8.310 nan 0.000 0.497 44 M N 4.400 124.094 119.600 0.158 0.000 2.494 44 M HA 0.155 4.572 4.480 -0.106 0.000 0.232 44 M C 0.008 176.121 176.300 -0.311 0.000 1.137 44 M CA 0.275 55.544 55.300 -0.052 0.000 1.012 44 M CB -0.192 32.367 32.600 -0.067 0.000 1.567 44 M HN 0.600 nan 8.290 nan 0.000 0.486 45 H N -0.175 118.952 119.070 0.095 0.000 2.771 45 H HA 0.290 4.781 4.556 -0.108 0.000 0.367 45 H C 0.354 175.711 175.328 0.047 0.000 1.172 45 H CA -0.835 55.259 56.048 0.076 0.000 1.186 45 H CB 2.404 32.221 29.762 0.093 0.000 1.790 45 H HN -0.030 nan 8.280 nan 0.000 0.556 46 L N 1.154 122.449 121.223 0.121 0.000 2.558 46 L HA -0.002 4.274 4.340 -0.106 0.000 0.225 46 L C 1.567 178.364 176.870 -0.120 0.000 1.128 46 L CA 1.006 55.871 54.840 0.043 0.000 0.868 46 L CB -0.901 41.249 42.059 0.151 0.000 1.006 46 L HN 0.649 nan 8.230 nan 0.000 0.454 47 T N -3.849 110.659 114.554 -0.076 0.000 3.228 47 T HA 0.305 4.592 4.350 -0.106 0.000 0.278 47 T C 0.431 175.180 174.700 0.083 0.000 1.014 47 T CA -0.083 61.969 62.100 -0.081 0.000 0.904 47 T CB 0.058 68.834 68.868 -0.153 0.000 1.110 47 T HN 0.197 nan 8.240 nan 0.000 0.541 48 S N -0.458 115.270 115.700 0.047 0.000 2.565 48 S HA 0.776 5.182 4.470 -0.106 0.000 0.269 48 S C -1.261 173.263 174.600 -0.125 0.000 1.153 48 S CA -0.716 57.317 58.200 -0.278 0.000 0.835 48 S CB 1.900 64.937 63.200 -0.272 0.000 1.122 48 S HN 0.165 nan 8.310 nan 0.000 0.462 49 S N 0.438 115.939 115.700 -0.331 0.000 2.564 49 S HA 0.652 5.058 4.470 -0.106 0.000 0.274 49 S C -1.014 173.535 174.600 -0.086 0.000 1.124 49 S CA -0.744 57.414 58.200 -0.069 0.000 0.869 49 S CB 1.744 65.001 63.200 0.096 0.000 1.105 49 S HN 0.811 nan 8.310 nan 0.000 0.472 50 V N 3.764 123.713 119.914 0.059 0.000 2.406 50 V HA 0.497 4.553 4.120 -0.106 0.000 0.272 50 V C 0.061 176.206 176.094 0.084 0.000 1.043 50 V CA -0.302 62.054 62.300 0.094 0.000 0.915 50 V CB 0.064 31.960 31.823 0.122 0.000 0.988 50 V HN 0.743 nan 8.190 nan 0.000 0.466 51 I N 2.719 123.346 120.570 0.095 0.000 3.002 51 I HA 0.700 4.806 4.170 -0.106 0.000 0.310 51 I C -0.903 175.310 176.117 0.159 0.000 1.087 51 I CA -1.064 60.300 61.300 0.107 0.000 1.017 51 I CB 2.539 40.576 38.000 0.061 0.000 1.226 51 I HN 0.331 nan 8.210 nan 0.000 0.443 52 I N 3.694 124.350 120.570 0.144 0.000 2.382 52 I HA 0.390 4.497 4.170 -0.106 0.000 0.286 52 I C -0.302 175.913 176.117 0.163 0.000 1.002 52 I CA -0.338 61.067 61.300 0.176 0.000 1.135 52 I CB 1.385 39.459 38.000 0.123 0.000 1.288 52 I HN 0.624 nan 8.210 nan 0.000 0.448 53 Q N 3.931 123.886 119.800 0.258 0.000 3.017 53 Q HA 0.435 4.711 4.340 -0.106 0.000 0.299 53 Q C -1.133 175.052 176.000 0.308 0.000 1.046 53 Q CA -0.692 55.214 55.803 0.173 0.000 0.821 53 Q CB 2.117 30.834 28.738 -0.035 0.000 1.481 53 Q HN 0.681 nan 8.270 nan 0.000 0.494 54 D N -1.657 118.891 120.400 0.247 0.000 2.616 54 D HA 0.191 4.767 4.640 -0.106 0.000 0.260 54 D C -0.024 176.536 176.300 0.434 0.000 1.158 54 D CA -0.325 53.865 54.000 0.316 0.000 1.085 54 D CB 0.508 41.411 40.800 0.172 0.000 1.222 54 D HN 0.202 nan 8.370 nan 0.000 0.626 55 D N -1.043 119.548 120.400 0.319 0.000 2.348 55 D HA -0.058 4.518 4.640 -0.106 0.000 0.211 55 D C 0.091 176.304 176.300 -0.144 0.000 0.998 55 D CA 0.337 54.526 54.000 0.315 0.000 0.873 55 D CB 0.188 41.129 40.800 0.235 0.000 0.925 55 D HN 0.405 nan 8.370 nan 0.000 0.524 56 E N 2.092 122.149 120.200 -0.238 0.000 2.480 56 E HA -0.106 4.180 4.350 -0.106 0.000 0.258 56 E C 1.160 177.388 176.600 -0.620 0.000 0.984 56 E CA 0.126 56.319 56.400 -0.345 0.000 0.930 56 E CB 1.015 30.558 29.700 -0.260 0.000 0.936 56 E HN 0.277 nan 8.360 nan 0.000 0.466 57 E N 3.774 123.714 120.200 -0.433 0.000 2.048 57 E HA -0.249 4.037 4.350 -0.106 0.000 0.202 57 E C 1.575 178.078 176.600 -0.161 0.000 1.021 57 E CA 1.755 57.983 56.400 -0.288 0.000 0.825 57 E CB -0.370 29.261 29.700 -0.115 0.000 0.756 57 E HN 0.717 nan 8.360 nan 0.000 0.454 58 G N 1.244 109.966 108.800 -0.129 0.000 2.442 58 G HA2 -0.232 3.664 3.960 -0.106 0.000 0.219 58 G HA3 -0.232 3.664 3.960 -0.106 0.000 0.219 58 G C 1.672 176.543 174.900 -0.049 0.000 1.141 58 G CA 0.780 45.842 45.100 -0.063 0.000 0.763 58 G HN 0.274 nan 8.290 nan 0.000 0.554 59 L N -0.584 120.576 121.223 -0.104 0.000 2.141 59 L HA -0.034 4.242 4.340 -0.106 0.000 0.209 59 L C 2.669 179.563 176.870 0.040 0.000 1.094 59 L CA 0.948 55.751 54.840 -0.062 0.000 0.763 59 L CB -0.406 41.597 42.059 -0.093 0.000 0.908 59 L HN 0.391 nan 8.230 nan 0.000 0.437 60 H N -1.097 117.938 119.070 -0.058 0.000 2.387 60 H HA -0.229 4.264 4.556 -0.105 0.000 0.299 60 H C 2.118 177.513 175.328 0.113 0.000 1.090 60 H CA 1.295 57.320 56.048 -0.039 0.000 1.332 60 H CB 0.303 30.076 29.762 0.017 0.000 1.386 60 H HN 0.378 nan 8.280 nan 0.000 0.516 61 E N 0.888 121.238 120.200 0.250 0.000 2.072 61 E HA -0.164 4.122 4.350 -0.106 0.000 0.191 61 E C 1.466 178.187 176.600 0.200 0.000 0.985 61 E CA 1.180 57.733 56.400 0.255 0.000 0.801 61 E CB 0.168 29.954 29.700 0.143 0.000 0.750 61 E HN 0.376 nan 8.360 nan 0.000 0.452 62 D N 0.823 121.284 120.400 0.103 0.000 2.149 62 D HA -0.183 4.393 4.640 -0.106 0.000 0.198 62 D C 2.171 178.525 176.300 0.091 0.000 0.990 62 D CA 1.675 55.718 54.000 0.070 0.000 0.839 62 D CB -0.288 40.505 40.800 -0.011 0.000 0.948 62 D HN 0.525 nan 8.370 nan 0.000 0.460 63 I N -2.770 117.808 120.570 0.012 0.000 2.353 63 I HA -0.110 3.996 4.170 -0.106 0.000 0.248 63 I C 2.262 178.372 176.117 -0.011 0.000 1.119 63 I CA 0.823 62.097 61.300 -0.043 0.000 1.417 63 I CB -0.797 37.063 38.000 -0.233 0.000 1.078 63 I HN -0.070 nan 8.210 nan 0.000 0.421 64 W N 1.968 123.333 121.300 0.108 0.000 2.358 64 W HA -0.097 4.506 4.660 -0.095 0.000 0.303 64 W C 2.611 179.183 176.519 0.089 0.000 1.208 64 W CA 1.296 58.694 57.345 0.087 0.000 1.274 64 W CB -0.243 29.253 29.460 0.059 0.000 1.138 64 W HN 0.122 nan 8.180 nan 0.000 0.515 65 E N -1.158 119.237 120.200 0.325 0.000 2.077 65 E HA -0.262 4.024 4.350 -0.106 0.000 0.193 65 E C 1.786 178.518 176.600 0.220 0.000 0.989 65 E CA 1.486 58.022 56.400 0.226 0.000 0.800 65 E CB -0.696 29.110 29.700 0.177 0.000 0.746 65 E HN 0.374 nan 8.360 nan 0.000 0.452 66 W N 1.726 123.038 121.300 0.020 0.000 2.379 66 W HA -0.132 4.455 4.660 -0.122 0.000 0.307 66 W C 1.767 178.268 176.519 -0.030 0.000 1.200 66 W CA 1.204 58.540 57.345 -0.015 0.000 1.297 66 W CB -0.330 29.104 29.460 -0.044 0.000 1.140 66 W HN -0.060 nan 8.180 nan 0.000 0.507 67 L N 0.395 121.636 121.223 0.031 0.000 2.013 67 L HA -0.261 4.016 4.340 -0.106 0.000 0.212 67 L C 2.488 179.263 176.870 -0.159 0.000 1.073 67 L CA 2.064 56.773 54.840 -0.217 0.000 0.753 67 L CB -1.084 40.888 42.059 -0.145 0.000 0.890 67 L HN -0.018 nan 8.230 nan 0.000 0.432 68 E N 0.550 120.754 120.200 0.007 0.000 2.110 68 E HA -0.244 4.042 4.350 -0.106 0.000 0.193 68 E C 1.949 178.535 176.600 -0.023 0.000 0.988 68 E CA 1.368 57.788 56.400 0.034 0.000 0.804 68 E CB 0.001 29.763 29.700 0.103 0.000 0.745 68 E HN 0.242 nan 8.360 nan 0.000 0.458 69 K N 0.027 120.396 120.400 -0.051 0.000 2.057 69 K HA -0.050 4.207 4.320 -0.106 0.000 0.206 69 K C 1.900 178.402 176.600 -0.163 0.000 1.050 69 K CA 1.482 57.724 56.287 -0.074 0.000 0.935 69 K CB -0.351 32.127 32.500 -0.036 0.000 0.715 69 K HN 0.228 nan 8.250 nan 0.000 0.439 70 L N -0.576 120.443 121.223 -0.340 0.000 2.209 70 L HA 0.206 4.483 4.340 -0.106 0.000 0.207 70 L C 0.660 177.375 176.870 -0.259 0.000 1.094 70 L CA 0.566 55.172 54.840 -0.391 0.000 0.790 70 L CB -0.047 41.563 42.059 -0.748 0.000 0.932 70 L HN 0.246 nan 8.230 nan 0.000 0.447 71 A N 0.706 123.389 122.820 -0.227 0.000 3.317 71 A HA 0.424 4.680 4.320 -0.106 0.000 0.307 71 A C -2.542 175.030 177.584 -0.020 0.000 1.003 71 A CA -1.044 50.915 52.037 -0.131 0.000 0.882 71 A CB -0.153 18.717 19.000 -0.218 0.000 1.136 71 A HN -0.122 nan 8.150 nan 0.000 0.488 72 P HA 0.051 nan 4.420 nan 0.000 0.271 72 P C -0.284 177.131 177.300 0.193 0.000 1.216 72 P CA 0.100 63.255 63.100 0.093 0.000 0.776 72 P CB 0.495 32.221 31.700 0.044 0.000 0.881 73 Y N 4.527 124.886 120.300 0.097 0.000 2.805 73 Y HA 0.030 4.516 4.550 -0.108 0.000 0.337 73 Y C 0.314 176.230 175.900 0.026 0.000 1.252 73 Y CA 0.765 58.940 58.100 0.125 0.000 1.515 73 Y CB 0.488 38.987 38.460 0.065 0.000 1.305 73 Y HN 0.345 nan 8.280 nan 0.000 0.600 74 R N 6.522 126.356 120.500 -1.111 0.000 2.626 74 R HA 0.194 4.470 4.340 -0.106 0.000 0.274 74 R C -2.269 173.286 176.300 -1.241 0.000 1.031 74 R CA -1.666 53.771 56.100 -1.104 0.000 0.898 74 R CB 2.157 31.641 30.300 -1.360 0.000 1.222 74 R HN 0.437 nan 8.270 nan 0.000 0.455 75 P HA -0.036 nan 4.420 nan 0.000 0.230 75 P C 0.114 177.123 177.300 -0.486 0.000 1.168 75 P CA 0.929 63.716 63.100 -0.521 0.000 0.793 75 P CB 0.341 31.893 31.700 -0.245 0.000 0.851 76 D N -2.222 117.919 120.400 -0.433 0.000 2.368 76 D HA -0.020 4.556 4.640 -0.106 0.000 0.218 76 D C 0.194 176.388 176.300 -0.176 0.000 1.112 76 D CA -0.775 53.065 54.000 -0.267 0.000 0.834 76 D CB -1.122 39.550 40.800 -0.213 0.000 0.953 76 D HN 0.035 nan 8.370 nan 0.000 0.505 77 Y N 1.668 121.904 120.300 -0.107 0.000 2.578 77 Y HA 0.072 4.561 4.550 -0.102 0.000 0.339 77 Y C 1.804 177.733 175.900 0.048 0.000 1.231 77 Y CA -0.349 57.736 58.100 -0.026 0.000 1.461 77 Y CB 0.810 39.266 38.460 -0.006 0.000 1.323 77 Y HN -0.260 nan 8.280 nan 0.000 0.590 78 K N 0.805 121.347 120.400 0.237 0.000 2.209 78 K HA -0.221 4.035 4.320 -0.106 0.000 0.204 78 K C 1.774 178.476 176.600 0.171 0.000 1.048 78 K CA 1.372 57.752 56.287 0.156 0.000 0.940 78 K CB -0.505 32.057 32.500 0.104 0.000 0.729 78 K HN 0.798 nan 8.250 nan 0.000 0.451 79 H N 0.670 119.794 119.070 0.091 0.000 2.457 79 H HA -0.137 4.357 4.556 -0.102 0.000 0.297 79 H C 1.832 177.221 175.328 0.101 0.000 1.092 79 H CA 1.654 57.727 56.048 0.042 0.000 1.309 79 H CB -0.210 29.539 29.762 -0.022 0.000 1.382 79 H HN 0.359 nan 8.280 nan 0.000 0.535 80 H N 1.220 120.289 119.070 -0.002 0.000 2.561 80 H HA -0.075 4.417 4.556 -0.107 0.000 0.278 80 H C 2.062 177.346 175.328 -0.075 0.000 1.014 80 H CA 0.864 56.877 56.048 -0.058 0.000 1.211 80 H CB 0.076 29.848 29.762 0.016 0.000 1.365 80 H HN 0.612 nan 8.280 nan 0.000 0.594 81 R N 0.722 121.158 120.500 -0.107 0.000 2.200 81 R HA -0.087 4.189 4.340 -0.106 0.000 0.234 81 R C 1.706 177.878 176.300 -0.214 0.000 1.127 81 R CA 1.710 57.722 56.100 -0.147 0.000 0.989 81 R CB -0.839 29.430 30.300 -0.053 0.000 0.869 81 R HN 0.243 nan 8.270 nan 0.000 0.459 82 T N -3.639 110.761 114.554 -0.257 0.000 3.129 82 T HA 0.260 4.546 4.350 -0.106 0.000 0.251 82 T C 1.416 175.975 174.700 -0.236 0.000 1.117 82 T CA 0.330 62.294 62.100 -0.226 0.000 1.034 82 T CB 0.404 69.120 68.868 -0.254 0.000 0.968 82 T HN 0.521 nan 8.240 nan 0.000 0.526 83 G N 1.281 109.860 108.800 -0.367 0.000 2.179 83 G HA2 -0.228 3.669 3.960 -0.106 0.000 0.260 83 G HA3 -0.228 3.669 3.960 -0.106 0.000 0.260 83 G C -0.210 174.628 174.900 -0.103 0.000 0.977 83 G CA 0.061 44.975 45.100 -0.311 0.000 0.641 83 G HN 0.651 nan 8.290 nan 0.000 0.533 84 E N 1.322 121.447 120.200 -0.126 0.000 2.200 84 E HA 0.417 4.703 4.350 -0.106 0.000 0.283 84 E C -0.592 176.109 176.600 0.169 0.000 1.015 84 E CA -0.013 56.393 56.400 0.009 0.000 0.819 84 E CB 1.102 30.780 29.700 -0.036 0.000 1.081 84 E HN 0.462 nan 8.360 nan 0.000 0.397 85 D N 1.994 122.569 120.400 0.292 0.000 3.010 85 D HA -0.016 4.560 4.640 -0.106 0.000 0.347 85 D C 0.154 176.683 176.300 0.381 0.000 1.340 85 D CA -0.548 53.664 54.000 0.354 0.000 0.858 85 D CB -0.370 40.633 40.800 0.338 0.000 1.111 85 D HN 0.276 nan 8.370 nan 0.000 0.482 86 N N -0.510 118.425 118.700 0.392 0.000 2.238 86 N HA 0.107 4.783 4.740 -0.106 0.000 0.222 86 N C 1.588 177.300 175.510 0.337 0.000 1.133 86 N CA -0.077 53.182 53.050 0.348 0.000 0.854 86 N CB 0.008 38.671 38.487 0.292 0.000 1.041 86 N HN 0.183 nan 8.380 nan 0.000 0.510 87 G N 2.161 111.160 108.800 0.331 0.000 2.505 87 G HA2 -0.386 3.511 3.960 -0.106 0.000 0.220 87 G HA3 -0.386 3.511 3.960 -0.106 0.000 0.220 87 G C 1.152 175.924 174.900 -0.213 0.000 1.145 87 G CA 1.384 46.480 45.100 -0.008 0.000 0.761 87 G HN 0.631 nan 8.290 nan 0.000 0.571 88 D N 1.338 121.699 120.400 -0.065 0.000 2.182 88 D HA -0.047 4.530 4.640 -0.106 0.000 0.201 88 D C 2.457 178.723 176.300 -0.057 0.000 0.986 88 D CA 1.216 55.192 54.000 -0.040 0.000 0.847 88 D CB -0.425 40.486 40.800 0.186 0.000 0.942 88 D HN 0.365 nan 8.370 nan 0.000 0.467 89 A N 0.891 123.727 122.820 0.026 0.000 1.969 89 A HA -0.183 4.073 4.320 -0.106 0.000 0.218 89 A C 2.162 179.698 177.584 -0.080 0.000 1.169 89 A CA 1.099 53.140 52.037 0.006 0.000 0.635 89 A CB -0.828 18.225 19.000 0.087 0.000 0.810 89 A HN 0.332 nan 8.150 nan 0.000 0.445 90 H N -0.239 118.782 119.070 -0.080 0.000 2.357 90 H HA -0.005 4.486 4.556 -0.108 0.000 0.301 90 H C 2.072 177.313 175.328 -0.145 0.000 1.082 90 H CA 1.641 57.624 56.048 -0.108 0.000 1.342 90 H CB -0.178 29.460 29.762 -0.206 0.000 1.389 90 H HN 0.412 nan 8.280 nan 0.000 0.511 91 L N 0.650 121.816 121.223 -0.095 0.000 2.046 91 L HA -0.179 4.097 4.340 -0.106 0.000 0.208 91 L C 2.516 179.266 176.870 -0.199 0.000 1.077 91 L CA 1.199 55.944 54.840 -0.159 0.000 0.747 91 L CB -0.311 41.616 42.059 -0.219 0.000 0.896 91 L HN 0.150 nan 8.230 nan 0.000 0.432 92 K N -0.062 120.153 120.400 -0.307 0.000 2.147 92 K HA -0.194 4.062 4.320 -0.106 0.000 0.205 92 K C 1.950 178.326 176.600 -0.373 0.000 1.049 92 K CA 1.348 57.304 56.287 -0.551 0.000 0.936 92 K CB -0.286 31.539 32.500 -1.125 0.000 0.722 92 K HN 0.361 nan 8.250 nan 0.000 0.446 93 N N 1.302 119.934 118.700 -0.114 0.000 2.142 93 N HA -0.146 4.530 4.740 -0.106 0.000 0.186 93 N C 1.824 177.370 175.510 0.060 0.000 1.023 93 N CA 0.778 53.890 53.050 0.103 0.000 0.852 93 N CB 0.045 38.598 38.487 0.110 0.000 0.998 93 N HN 0.163 nan 8.380 nan 0.000 0.424 94 L N 0.982 122.212 121.223 0.011 0.000 1.994 94 L HA -0.134 4.143 4.340 -0.106 0.000 0.208 94 L C 2.658 179.552 176.870 0.040 0.000 1.071 94 L CA 0.843 55.701 54.840 0.031 0.000 0.745 94 L CB -0.489 41.564 42.059 -0.011 0.000 0.892 94 L HN 0.283 nan 8.230 nan 0.000 0.431 95 L N -0.312 120.891 121.223 -0.034 0.000 1.971 95 L HA -0.283 3.994 4.340 -0.106 0.000 0.215 95 L C 2.627 179.534 176.870 0.062 0.000 1.072 95 L CA 2.517 57.330 54.840 -0.044 0.000 0.758 95 L CB -0.552 41.393 42.059 -0.189 0.000 0.889 95 L HN 0.495 nan 8.230 nan 0.000 0.433 96 T N -4.912 109.686 114.554 0.073 0.000 3.067 96 T HA -0.069 4.217 4.350 -0.106 0.000 0.261 96 T C 0.327 175.162 174.700 0.224 0.000 1.110 96 T CA 0.196 62.386 62.100 0.151 0.000 1.113 96 T CB -0.212 68.757 68.868 0.169 0.000 0.917 96 T HN 0.518 nan 8.240 nan 0.000 0.499 97 H N 0.250 119.362 119.070 0.070 0.000 4.417 97 H HA -0.130 4.446 4.556 0.033 0.000 0.278 97 H C 0.674 176.052 175.328 0.083 0.000 0.625 97 H CA 0.010 56.098 56.048 0.066 0.000 0.764 97 H CB -0.875 28.922 29.762 0.057 0.000 1.119 97 H HN 0.351 nan 8.280 nan 0.000 0.313 98 L N 2.416 123.470 121.223 -0.283 0.000 2.353 98 L HA 0.023 4.299 4.340 -0.106 0.000 0.220 98 L C 0.990 177.784 176.870 -0.126 0.000 1.133 98 L CA 1.717 56.465 54.840 -0.153 0.000 0.798 98 L CB -0.188 41.786 42.059 -0.141 0.000 0.922 98 L HN 0.730 nan 8.230 nan 0.000 0.445 99 Q N 0.324 119.996 119.800 -0.214 0.000 2.693 99 Q HA 0.684 4.960 4.340 -0.106 0.000 0.306 99 Q C -1.168 174.885 176.000 0.089 0.000 0.969 99 Q CA -0.750 55.030 55.803 -0.038 0.000 0.757 99 Q CB 2.395 31.098 28.738 -0.058 0.000 1.494 99 Q HN 0.048 nan 8.270 nan 0.000 0.459 100 V N -2.473 117.493 119.914 0.087 0.000 3.087 100 V HA 0.817 4.873 4.120 -0.106 0.000 0.306 100 V C -1.159 174.979 176.094 0.073 0.000 1.187 100 V CA -0.786 61.574 62.300 0.101 0.000 0.999 100 V CB 1.862 33.740 31.823 0.093 0.000 1.049 100 V HN 0.641 nan 8.190 nan 0.000 0.431 101 V N 4.177 124.132 119.914 0.068 0.000 2.487 101 V HA 0.606 4.662 4.120 -0.106 0.000 0.298 101 V C -0.337 175.782 176.094 0.041 0.000 1.028 101 V CA -0.347 61.983 62.300 0.050 0.000 0.860 101 V CB 1.438 33.289 31.823 0.048 0.000 0.991 101 V HN 0.832 nan 8.190 nan 0.000 0.427 102 L N 6.665 127.908 121.223 0.033 0.000 2.342 102 L HA 0.636 4.912 4.340 -0.106 0.000 0.271 102 L C -2.448 174.432 176.870 0.017 0.000 1.008 102 L CA -1.975 52.880 54.840 0.025 0.000 0.818 102 L CB 2.952 45.025 42.059 0.024 0.000 1.296 102 L HN 0.414 nan 8.230 nan 0.000 0.427 103 P HA 0.286 nan 4.420 nan 0.000 0.278 103 P C -0.954 176.346 177.300 0.001 0.000 1.238 103 P CA -0.066 63.038 63.100 0.006 0.000 0.794 103 P CB 0.872 32.574 31.700 0.004 0.000 0.955 104 I N 1.794 122.363 120.570 -0.002 0.000 2.382 104 I HA 0.284 4.390 4.170 -0.106 0.000 0.286 104 I C -0.191 175.920 176.117 -0.011 0.000 1.002 104 I CA -0.107 61.188 61.300 -0.009 0.000 1.135 104 I CB 1.534 39.528 38.000 -0.011 0.000 1.288 104 I HN 0.145 nan 8.210 nan 0.000 0.448 105 T N 4.829 119.375 114.554 -0.014 0.000 2.840 105 T HA 0.287 4.574 4.350 -0.106 0.000 0.287 105 T C 0.099 174.788 174.700 -0.018 0.000 0.991 105 T CA -0.532 61.560 62.100 -0.014 0.000 0.964 105 T CB 0.834 69.693 68.868 -0.014 0.000 0.954 105 T HN 0.580 nan 8.240 nan 0.000 0.438 106 N N 1.989 120.678 118.700 -0.017 0.000 2.740 106 N HA -0.195 4.481 4.740 -0.106 0.000 0.248 106 N C 1.037 176.533 175.510 -0.023 0.000 1.062 106 N CA 1.508 54.546 53.050 -0.019 0.000 0.704 106 N CB -1.318 37.158 38.487 -0.019 0.000 0.968 106 N HN 1.370 nan 8.380 nan 0.000 0.547 107 G N -1.177 107.608 108.800 -0.026 0.000 2.160 107 G HA2 -0.345 3.551 3.960 -0.106 0.000 0.251 107 G HA3 -0.345 3.551 3.960 -0.106 0.000 0.251 107 G C -0.068 174.810 174.900 -0.036 0.000 1.008 107 G CA 1.006 46.086 45.100 -0.033 0.000 0.724 107 G HN 0.581 nan 8.290 nan 0.000 0.514 108 K N -0.749 119.633 120.400 -0.030 0.000 2.464 108 K HA 0.529 4.785 4.320 -0.106 0.000 0.253 108 K C 0.242 176.827 176.600 -0.025 0.000 0.933 108 K CA -1.083 55.186 56.287 -0.030 0.000 0.801 108 K CB 1.925 34.407 32.500 -0.028 0.000 1.271 108 K HN 0.062 nan 8.250 nan 0.000 0.430 109 L N 2.697 123.906 121.223 -0.024 0.000 2.615 109 L HA -0.030 4.246 4.340 -0.106 0.000 0.271 109 L C -0.075 176.786 176.870 -0.016 0.000 1.183 109 L CA 0.433 55.263 54.840 -0.017 0.000 0.933 109 L CB 0.115 42.164 42.059 -0.016 0.000 1.199 109 L HN 0.608 nan 8.230 nan 0.000 0.487 110 D N 6.002 126.395 120.400 -0.012 0.000 2.508 110 D HA 0.232 4.808 4.640 -0.106 0.000 0.224 110 D C -0.297 175.997 176.300 -0.009 0.000 1.171 110 D CA 0.112 54.105 54.000 -0.013 0.000 1.006 110 D CB 0.056 40.851 40.800 -0.009 0.000 1.073 110 D HN 0.320 nan 8.370 nan 0.000 0.513 111 L N 1.323 122.537 121.223 -0.016 0.000 2.334 111 L HA 0.548 4.824 4.340 -0.106 0.000 0.272 111 L C 1.430 178.285 176.870 -0.026 0.000 1.020 111 L CA -1.170 53.664 54.840 -0.010 0.000 0.812 111 L CB 1.868 43.922 42.059 -0.008 0.000 1.264 111 L HN 0.196 nan 8.230 nan 0.000 0.439 112 G N 0.874 109.667 108.800 -0.012 0.000 2.684 112 G HA2 0.195 4.091 3.960 -0.106 0.000 0.255 112 G HA3 0.195 4.091 3.960 -0.106 0.000 0.255 112 G C -1.464 173.378 174.900 -0.095 0.000 1.219 112 G CA -0.689 44.392 45.100 -0.032 0.000 0.901 112 G HN 0.554 nan 8.290 nan 0.000 0.548 113 P HA -0.069 nan 4.420 nan 0.000 0.220 113 P C 0.541 177.484 177.300 -0.594 0.000 1.148 113 P CA 1.396 64.200 63.100 -0.493 0.000 0.803 113 P CB 0.137 31.428 31.700 -0.683 0.000 0.782 114 W N -0.957 120.357 121.300 0.023 0.000 2.725 114 W HA 0.270 4.863 4.660 -0.111 0.000 0.336 114 W C 0.683 177.236 176.519 0.056 0.000 1.012 114 W CA -0.541 56.826 57.345 0.037 0.000 1.566 114 W CB 0.117 29.598 29.460 0.033 0.000 1.068 114 W HN -0.180 nan 8.180 nan 0.000 0.546 115 Q N 1.990 121.920 119.800 0.216 0.000 2.286 115 Q HA 0.090 4.367 4.340 -0.106 0.000 0.290 115 Q C -0.255 175.830 176.000 0.140 0.000 1.049 115 Q CA 0.859 56.761 55.803 0.166 0.000 0.923 115 Q CB 0.956 29.753 28.738 0.098 0.000 1.183 115 Q HN -0.070 nan 8.270 nan 0.000 0.383 116 E N 2.664 122.959 120.200 0.159 0.000 2.308 116 E HA 0.360 4.646 4.350 -0.106 0.000 0.275 116 E C -1.615 174.983 176.600 -0.003 0.000 0.890 116 E CA -0.517 55.899 56.400 0.027 0.000 0.754 116 E CB 1.110 30.818 29.700 0.013 0.000 1.207 116 E HN 0.471 nan 8.360 nan 0.000 0.426 117 I N 4.544 125.034 120.570 -0.134 0.000 2.365 117 I HA 0.369 4.476 4.170 -0.106 0.000 0.291 117 I C -0.543 175.449 176.117 -0.208 0.000 1.004 117 I CA -0.442 60.828 61.300 -0.049 0.000 1.311 117 I CB 0.422 38.414 38.000 -0.014 0.000 1.401 117 I HN 0.420 nan 8.210 nan 0.000 0.491 118 F N 4.931 124.888 119.950 0.012 0.000 2.577 118 F HA 0.352 4.810 4.527 -0.114 0.000 0.318 118 F C -0.419 175.362 175.800 -0.031 0.000 1.065 118 F CA -0.810 57.177 58.000 -0.022 0.000 0.929 118 F CB 1.475 40.421 39.000 -0.090 0.000 1.237 118 F HN 0.268 nan 8.300 nan 0.000 0.468 119 Y N 2.306 122.588 120.300 -0.031 0.000 2.385 119 Y HA 0.687 5.170 4.550 -0.112 0.000 0.341 119 Y C -0.579 175.164 175.900 -0.262 0.000 0.965 119 Y CA -1.492 56.450 58.100 -0.263 0.000 1.180 119 Y CB 0.637 38.652 38.460 -0.742 0.000 1.139 119 Y HN 0.610 nan 8.280 nan 0.000 0.502 120 A N 5.670 128.051 122.820 -0.731 0.000 2.366 120 A HA 0.394 4.651 4.320 -0.106 0.000 0.322 120 A C -0.441 176.269 177.584 -1.457 0.000 1.397 120 A CA -0.673 50.863 52.037 -0.836 0.000 0.984 120 A CB -0.185 18.457 19.000 -0.597 0.000 1.149 120 A HN 0.745 nan 8.150 nan 0.000 0.540 121 E N 1.986 121.552 120.200 -1.058 0.000 2.259 121 E HA 0.454 4.740 4.350 -0.106 0.000 0.281 121 E C -0.681 175.642 176.600 -0.463 0.000 1.037 121 E CA -0.069 55.837 56.400 -0.825 0.000 0.854 121 E CB 0.173 29.638 29.700 -0.391 0.000 1.051 121 E HN 0.495 nan 8.360 nan 0.000 0.409 122 F N 1.916 121.843 119.950 -0.039 0.000 2.706 122 F HA 0.296 4.752 4.527 -0.119 0.000 0.308 122 F C 0.377 176.193 175.800 0.025 0.000 1.095 122 F CA -0.393 57.640 58.000 0.056 0.000 1.244 122 F CB 0.631 39.648 39.000 0.029 0.000 1.063 122 F HN 0.421 nan 8.300 nan 0.000 0.582 123 D N -0.111 120.358 120.400 0.116 0.000 3.285 123 D HA 0.276 4.852 4.640 -0.106 0.000 0.273 123 D C 0.516 176.839 176.300 0.038 0.000 1.295 123 D CA 0.077 54.126 54.000 0.081 0.000 0.762 123 D CB -0.195 40.659 40.800 0.090 0.000 1.379 123 D HN 0.128 nan 8.370 nan 0.000 0.612 124 G N -0.002 108.811 108.800 0.022 0.000 2.624 124 G HA2 0.303 4.199 3.960 -0.106 0.000 0.217 124 G HA3 0.303 4.199 3.960 -0.106 0.000 0.217 124 G C 0.116 175.034 174.900 0.030 0.000 1.506 124 G CA -0.059 45.057 45.100 0.026 0.000 1.072 124 G HN 0.371 nan 8.290 nan 0.000 0.568 125 Q N -1.853 117.968 119.800 0.036 0.000 2.465 125 Q HA -0.174 4.103 4.340 -0.106 0.000 0.248 125 Q C 0.146 176.164 176.000 0.030 0.000 0.819 125 Q CA 1.300 57.122 55.803 0.031 0.000 1.219 125 Q CB -1.221 27.530 28.738 0.021 0.000 1.472 125 Q HN 0.809 nan 8.270 nan 0.000 0.630 126 R N -2.183 118.335 120.500 0.030 0.000 2.710 126 R HA 0.665 4.942 4.340 -0.106 0.000 0.270 126 R C -3.336 172.969 176.300 0.008 0.000 1.021 126 R CA -2.302 53.809 56.100 0.019 0.000 0.889 126 R CB 0.988 31.298 30.300 0.017 0.000 1.243 126 R HN -0.294 nan 8.270 nan 0.000 0.464 127 P HA 0.128 nan 4.420 nan 0.000 0.265 127 P C -1.335 175.937 177.300 -0.046 0.000 1.222 127 P CA -0.001 63.095 63.100 -0.006 0.000 0.767 127 P CB 0.440 32.140 31.700 0.000 0.000 0.801 128 K N 3.230 123.590 120.400 -0.068 0.000 2.469 128 K HA 0.540 4.796 4.320 -0.106 0.000 0.254 128 K C -0.175 176.457 176.600 0.054 0.000 0.939 128 K CA -0.835 55.315 56.287 -0.228 0.000 0.812 128 K CB 2.860 35.060 32.500 -0.499 0.000 1.301 128 K HN 0.277 nan 8.250 nan 0.000 0.433 129 R N 0.717 121.406 120.500 0.314 0.000 2.832 129 R HA 0.645 4.922 4.340 -0.106 0.000 0.271 129 R C -0.935 175.516 176.300 0.251 0.000 0.996 129 R CA -1.093 55.134 56.100 0.211 0.000 0.977 129 R CB 1.814 32.234 30.300 0.200 0.000 1.168 129 R HN 0.168 nan 8.270 nan 0.000 0.482 130 V N 1.918 121.932 119.914 0.167 0.000 2.540 130 V HA 0.294 4.350 4.120 -0.106 0.000 0.302 130 V C -0.621 175.529 176.094 0.093 0.000 1.035 130 V CA -0.781 61.616 62.300 0.161 0.000 0.873 130 V CB 2.072 34.016 31.823 0.201 0.000 0.992 130 V HN 0.495 nan 8.190 nan 0.000 0.428 131 V N 7.095 127.031 119.914 0.035 0.000 2.481 131 V HA 0.597 4.653 4.120 -0.106 0.000 0.286 131 V C -0.364 175.651 176.094 -0.132 0.000 1.042 131 V CA -0.248 61.955 62.300 -0.161 0.000 0.928 131 V CB 1.513 33.218 31.823 -0.197 0.000 0.986 131 V HN 0.737 nan 8.190 nan 0.000 0.462 132 I N 6.464 126.910 120.570 -0.207 0.000 2.355 132 I HA 0.504 4.610 4.170 -0.106 0.000 0.288 132 I C -0.463 175.574 176.117 -0.133 0.000 0.999 132 I CA -0.591 60.648 61.300 -0.102 0.000 1.163 132 I CB 1.577 39.558 38.000 -0.031 0.000 1.316 132 I HN 0.490 nan 8.210 nan 0.000 0.454 133 K N 7.531 127.888 120.400 -0.073 0.000 2.450 133 K HA 0.632 4.888 4.320 -0.106 0.000 0.257 133 K C -1.371 175.232 176.600 0.005 0.000 0.953 133 K CA -0.210 56.041 56.287 -0.061 0.000 0.844 133 K CB 1.055 33.513 32.500 -0.070 0.000 1.103 133 K HN 0.492 nan 8.250 nan 0.000 0.429 134 I N 6.489 127.088 120.570 0.049 0.000 2.441 134 I HA 0.519 4.625 4.170 -0.106 0.000 0.295 134 I C -0.226 175.927 176.117 0.060 0.000 0.994 134 I CA -1.109 60.232 61.300 0.069 0.000 1.144 134 I CB 1.360 39.432 38.000 0.121 0.000 1.314 134 I HN 0.616 nan 8.210 nan 0.000 0.445 135 I N 2.233 122.826 120.570 0.037 0.000 2.865 135 I HA 1.041 5.147 4.170 -0.106 0.000 0.302 135 I C -0.132 175.998 176.117 0.022 0.000 1.140 135 I CA -0.376 60.942 61.300 0.030 0.000 1.021 135 I CB 2.316 40.329 38.000 0.020 0.000 1.233 135 I HN 0.712 nan 8.210 nan 0.000 0.427 136 G N 3.242 112.053 108.800 0.019 0.000 2.332 136 G HA2 0.256 4.152 3.960 -0.106 0.000 0.265 136 G HA3 0.256 4.152 3.960 -0.106 0.000 0.265 136 G C -1.868 173.038 174.900 0.010 0.000 1.329 136 G CA -0.447 44.660 45.100 0.011 0.000 0.949 136 G HN 0.933 nan 8.290 nan 0.000 0.476 137 E N 0.000 120.202 120.200 0.004 0.000 2.725 137 E HA 0.000 4.286 4.350 -0.106 0.000 0.291 137 E CA 0.000 56.401 56.400 0.001 0.000 0.976 137 E CB 0.000 29.701 29.700 0.001 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440