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 2wdk_1_L DATA FIRST_RESID 5 DATA SEQUENCE PTINQLVRKG REKVRKKSKV PALKGAPFRR GVCTVVRTVT PKKPNSALRK DATA SEQUENCE VAKVRLTSGY EVTAYIPGEG HNLQEHSVVL IRGGRVKDLP GVRYHIVRGV DATA SEQUENCE YDAAGVKDRK KSRSKYGTKK PKEAA 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.300 177.300 -0.001 0.000 1.155 5 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 5 P CB 0.000 31.700 31.700 -0.001 0.000 0.726 6 T N 1.016 115.569 114.554 -0.001 0.000 2.868 6 T HA 0.245 4.595 4.350 -0.000 0.000 0.292 6 T C 1.480 176.180 174.700 -0.001 0.000 1.028 6 T CA -0.558 61.542 62.100 -0.001 0.000 1.059 6 T CB 0.288 69.156 68.868 -0.001 0.000 0.991 6 T HN 0.250 nan 8.240 nan 0.000 0.531 7 I N 3.200 123.770 120.570 -0.001 0.000 2.142 7 I HA -0.165 4.005 4.170 -0.000 0.000 0.240 7 I C 2.697 178.814 176.117 -0.001 0.000 1.078 7 I CA 1.432 62.732 61.300 -0.001 0.000 1.343 7 I CB -1.470 36.529 38.000 -0.001 0.000 1.046 7 I HN 0.794 nan 8.210 nan 0.000 0.405 8 N N 1.035 119.734 118.700 -0.000 0.000 2.132 8 N HA -0.257 4.482 4.740 -0.000 0.000 0.191 8 N C 1.836 177.346 175.510 -0.000 0.000 1.015 8 N CA 1.658 54.707 53.050 -0.000 0.000 0.864 8 N CB 0.025 38.512 38.487 -0.000 0.000 1.006 8 N HN 0.516 nan 8.380 nan 0.000 0.430 9 Q N 0.139 119.938 119.800 -0.000 0.000 2.079 9 Q HA -0.022 4.318 4.340 -0.000 0.000 0.200 9 Q C 2.376 178.375 176.000 -0.000 0.000 0.974 9 Q CA 0.953 56.755 55.803 -0.000 0.000 0.840 9 Q CB 0.019 28.757 28.738 -0.000 0.000 0.898 9 Q HN 0.409 nan 8.270 nan 0.000 0.430 10 L N -0.116 121.107 121.223 -0.001 0.000 2.083 10 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 10 L C 2.320 179.190 176.870 -0.001 0.000 1.083 10 L CA 0.715 55.555 54.840 -0.001 0.000 0.752 10 L CB -0.449 41.609 42.059 -0.001 0.000 0.899 10 L HN 0.135 nan 8.230 nan 0.000 0.433 11 V N -0.075 119.839 119.914 -0.000 0.000 2.287 11 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 11 V C 2.547 178.640 176.094 -0.000 0.000 1.053 11 V CA 1.808 64.108 62.300 -0.000 0.000 1.027 11 V CB -0.623 31.200 31.823 -0.000 0.000 0.646 11 V HN 0.448 nan 8.190 nan 0.000 0.447 12 R N 0.042 120.542 120.500 -0.000 0.000 2.094 12 R HA -0.067 4.273 4.340 -0.000 0.000 0.214 12 R C 2.396 178.696 176.300 -0.000 0.000 1.174 12 R CA 1.112 57.212 56.100 -0.000 0.000 0.919 12 R CB -0.611 29.689 30.300 -0.000 0.000 0.795 12 R HN 0.201 nan 8.270 nan 0.000 0.465 13 K N -0.005 120.395 120.400 -0.000 0.000 2.034 13 K HA -0.096 4.224 4.320 -0.000 0.000 0.214 13 K C 0.878 177.478 176.600 -0.000 0.000 1.051 13 K CA 1.526 57.813 56.287 -0.000 0.000 0.931 13 K CB -0.774 31.726 32.500 -0.000 0.000 0.715 13 K HN 0.639 nan 8.250 nan 0.000 0.446 14 G N -0.550 108.250 108.800 -0.000 0.000 2.796 14 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.571 14 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.571 14 G C -1.112 173.788 174.900 -0.001 0.000 1.370 14 G CA -0.505 44.595 45.100 -0.001 0.000 0.856 14 G HN 0.099 nan 8.290 nan 0.000 0.538 15 R N 0.509 121.009 120.500 -0.001 0.000 2.457 15 R HA 0.487 4.827 4.340 -0.000 0.000 0.284 15 R C 0.433 176.733 176.300 -0.001 0.000 1.024 15 R CA -0.546 55.554 56.100 -0.001 0.000 1.025 15 R CB 1.385 31.684 30.300 -0.001 0.000 1.063 15 R HN 0.808 nan 8.270 nan 0.000 0.493 16 E N 2.103 122.303 120.200 -0.001 0.000 2.175 16 E HA 0.119 4.469 4.350 -0.000 0.000 0.278 16 E C -0.595 176.004 176.600 -0.001 0.000 0.969 16 E CA -0.728 55.672 56.400 -0.001 0.000 0.796 16 E CB 1.025 30.724 29.700 -0.001 0.000 1.104 16 E HN 0.005 nan 8.360 nan 0.000 0.395 17 K N 3.223 123.623 120.400 -0.001 0.000 2.326 17 K HA 0.020 4.340 4.320 -0.000 0.000 0.275 17 K C 1.049 177.649 176.600 -0.001 0.000 1.018 17 K CA 0.161 56.447 56.287 -0.001 0.000 0.962 17 K CB 1.395 33.894 32.500 -0.001 0.000 0.953 17 K HN 0.547 nan 8.250 nan 0.000 0.475 18 V N 1.895 121.808 119.914 -0.002 0.000 2.221 18 V HA 0.002 4.122 4.120 -0.000 0.000 0.242 18 V C 0.705 176.798 176.094 -0.002 0.000 1.041 18 V CA 1.020 63.319 62.300 -0.002 0.000 0.995 18 V CB -0.685 31.136 31.823 -0.003 0.000 0.635 18 V HN 1.060 nan 8.190 nan 0.000 0.448 19 R N 1.214 121.713 120.500 -0.002 0.000 1.383 19 R HA -0.151 4.189 4.340 -0.000 0.000 0.410 19 R C -0.416 175.883 176.300 -0.002 0.000 1.316 19 R CA 0.887 56.986 56.100 -0.001 0.000 1.123 19 R CB -0.533 29.767 30.300 0.000 0.000 3.323 19 R HN 0.960 nan 8.270 nan 0.000 0.492 20 K N 3.096 123.495 120.400 -0.003 0.000 2.221 20 K HA 0.567 4.887 4.320 -0.000 0.000 0.243 20 K C -0.931 175.668 176.600 -0.002 0.000 0.968 20 K CA -1.213 55.072 56.287 -0.004 0.000 0.846 20 K CB 1.368 33.864 32.500 -0.007 0.000 1.141 20 K HN 0.230 nan 8.250 nan 0.000 0.434 21 K N 0.751 121.149 120.400 -0.002 0.000 2.205 21 K HA 0.111 4.431 4.320 -0.000 0.000 0.279 21 K C -0.299 176.300 176.600 -0.002 0.000 1.027 21 K CA -0.395 55.893 56.287 0.001 0.000 0.932 21 K CB 1.682 34.183 32.500 0.002 0.000 1.032 21 K HN 0.622 nan 8.250 nan 0.000 0.466 22 S N 3.015 118.718 115.700 0.005 0.000 2.962 22 S HA -0.037 4.433 4.470 -0.000 0.000 0.320 22 S C 1.109 175.705 174.600 -0.007 0.000 1.186 22 S CA -0.138 58.064 58.200 0.003 0.000 1.180 22 S CB -0.443 62.767 63.200 0.018 0.000 1.491 22 S HN 0.638 nan 8.310 nan 0.000 0.556 23 K N 3.161 123.546 120.400 -0.025 0.000 2.397 23 K HA -0.134 4.186 4.320 -0.000 0.000 0.202 23 K C -0.228 176.321 176.600 -0.085 0.000 1.043 23 K CA 1.105 57.363 56.287 -0.048 0.000 0.934 23 K CB 0.017 32.485 32.500 -0.053 0.000 0.743 23 K HN 0.502 nan 8.250 nan 0.000 0.485 24 V N 1.730 121.606 119.914 -0.063 0.000 2.674 24 V HA 0.139 4.259 4.120 -0.000 0.000 0.279 24 V C -2.573 173.578 176.094 0.094 0.000 1.051 24 V CA -1.143 61.099 62.300 -0.098 0.000 0.912 24 V CB 2.064 33.750 31.823 -0.228 0.000 1.044 24 V HN 0.103 nan 8.190 nan 0.000 0.464 25 P HA 0.205 nan 4.420 nan 0.000 0.220 25 P C 0.545 177.981 177.300 0.226 0.000 1.806 25 P CA -0.125 63.094 63.100 0.198 0.000 0.976 25 P CB 0.782 32.595 31.700 0.187 0.000 1.952 26 A N 3.023 126.005 122.820 0.271 0.000 2.236 26 A HA 0.151 4.471 4.320 -0.000 0.000 0.214 26 A C 0.604 178.132 177.584 -0.092 0.000 1.287 26 A CA 0.087 52.172 52.037 0.080 0.000 0.909 26 A CB -0.788 18.312 19.000 0.166 0.000 0.839 26 A HN 0.376 nan 8.150 nan 0.000 0.486 27 L N -2.529 118.631 121.223 -0.105 0.000 0.595 27 L HA -0.205 4.135 4.340 -0.000 0.000 0.356 27 L C 0.973 177.795 176.870 -0.079 0.000 1.004 27 L CA 1.179 55.924 54.840 -0.159 0.000 1.223 27 L CB -1.586 40.288 42.059 -0.309 0.000 0.049 27 L HN 0.770 nan 8.230 nan 0.000 0.097 28 K N 0.536 120.904 120.400 -0.054 0.000 3.184 28 K HA -0.322 3.998 4.320 -0.000 0.000 0.301 28 K C 1.175 177.758 176.600 -0.028 0.000 1.170 28 K CA 1.748 58.016 56.287 -0.033 0.000 0.897 28 K CB -1.331 31.148 32.500 -0.036 0.000 1.218 28 K HN 1.574 nan 8.250 nan 0.000 0.441 29 G N 0.043 108.829 108.800 -0.023 0.000 2.205 29 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.269 29 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.269 29 G C 0.341 175.211 174.900 -0.050 0.000 0.977 29 G CA 0.764 45.849 45.100 -0.025 0.000 0.652 29 G HN 0.960 nan 8.290 nan 0.000 0.539 30 A N 0.600 123.390 122.820 -0.049 0.000 2.580 30 A HA 0.466 4.786 4.320 -0.000 0.000 0.244 30 A C 0.204 177.718 177.584 -0.117 0.000 1.045 30 A CA 0.498 52.499 52.037 -0.060 0.000 0.761 30 A CB 0.128 19.109 19.000 -0.032 0.000 0.962 30 A HN 0.225 nan 8.150 nan 0.000 0.512 31 P HA -0.163 nan 4.420 nan 0.000 0.219 31 P C -0.102 176.734 177.300 -0.775 0.000 1.158 31 P CA 1.573 64.365 63.100 -0.513 0.000 0.895 31 P CB -0.011 31.397 31.700 -0.486 0.000 0.792 32 F N -3.642 116.319 119.950 0.017 0.000 2.599 32 F HA 0.592 5.119 4.527 0.000 0.000 0.311 32 F C 0.361 176.164 175.800 0.005 0.000 1.076 32 F CA -1.034 56.980 58.000 0.022 0.000 0.937 32 F CB 1.578 40.596 39.000 0.030 0.000 1.282 32 F HN -0.502 nan 8.300 nan 0.000 0.460 33 R N 1.387 122.009 120.500 0.204 0.000 2.628 33 R HA 0.539 4.879 4.340 -0.000 0.000 0.288 33 R C -1.326 175.008 176.300 0.058 0.000 0.980 33 R CA -0.699 55.436 56.100 0.058 0.000 0.891 33 R CB 1.716 31.976 30.300 -0.067 0.000 1.188 33 R HN 0.736 nan 8.270 nan 0.000 0.450 34 R N 2.518 123.034 120.500 0.026 0.000 2.338 34 R HA 0.678 5.018 4.340 -0.000 0.000 0.317 34 R C -0.897 175.353 176.300 -0.084 0.000 0.968 34 R CA -0.350 55.744 56.100 -0.009 0.000 0.849 34 R CB 1.410 31.682 30.300 -0.046 0.000 1.128 34 R HN 0.850 nan 8.270 nan 0.000 0.448 35 G N 1.416 110.161 108.800 -0.093 0.000 2.870 35 G HA2 0.496 4.456 3.960 -0.000 0.000 0.299 35 G HA3 0.496 4.456 3.960 -0.000 0.000 0.299 35 G C -1.688 173.147 174.900 -0.109 0.000 1.324 35 G CA -0.402 44.637 45.100 -0.101 0.000 0.808 35 G HN 0.393 nan 8.290 nan 0.000 0.535 36 V N 0.406 120.259 119.914 -0.102 0.000 2.483 36 V HA 0.289 4.409 4.120 -0.000 0.000 0.297 36 V C 0.425 176.448 176.094 -0.119 0.000 1.027 36 V CA -1.003 61.229 62.300 -0.113 0.000 0.855 36 V CB 1.006 32.753 31.823 -0.126 0.000 0.995 36 V HN 1.151 nan 8.190 nan 0.000 0.424 37 C N 1.948 121.182 119.300 -0.110 0.000 2.590 37 C HA 0.255 4.715 4.460 -0.000 0.000 0.411 37 C C 1.955 176.857 174.990 -0.146 0.000 1.420 37 C CA 0.588 59.541 59.018 -0.108 0.000 1.643 37 C CB -0.531 27.148 27.740 -0.101 0.000 2.528 37 C HN 1.004 nan 8.230 nan 0.000 0.606 38 T N 1.907 116.385 114.554 -0.126 0.000 2.939 38 T HA 0.093 4.443 4.350 -0.000 0.000 0.254 38 T C 0.448 175.088 174.700 -0.100 0.000 1.041 38 T CA 0.970 62.984 62.100 -0.144 0.000 1.142 38 T CB 0.010 68.818 68.868 -0.099 0.000 0.874 38 T HN 0.703 nan 8.240 nan 0.000 0.452 39 V N 2.139 122.011 119.914 -0.069 0.000 2.569 39 V HA 0.470 4.590 4.120 -0.000 0.000 0.301 39 V C -0.689 175.374 176.094 -0.052 0.000 1.044 39 V CA -0.942 61.330 62.300 -0.047 0.000 0.874 39 V CB 2.080 33.887 31.823 -0.027 0.000 1.002 39 V HN 0.082 nan 8.190 nan 0.000 0.424 40 V N 5.707 125.585 119.914 -0.060 0.000 2.218 40 V HA 0.445 4.565 4.120 -0.000 0.000 0.261 40 V C 0.407 176.478 176.094 -0.039 0.000 1.142 40 V CA -0.272 61.977 62.300 -0.085 0.000 0.965 40 V CB 0.365 32.096 31.823 -0.153 0.000 1.190 40 V HN 0.768 nan 8.190 nan 0.000 0.478 41 R N 1.978 122.468 120.500 -0.017 0.000 2.828 41 R HA 0.618 4.958 4.340 -0.000 0.000 0.264 41 R C -0.244 176.071 176.300 0.025 0.000 1.022 41 R CA -0.329 55.777 56.100 0.010 0.000 1.021 41 R CB 2.227 32.533 30.300 0.011 0.000 1.163 41 R HN 0.539 nan 8.270 nan 0.000 0.494 42 T N 0.360 114.936 114.554 0.037 0.000 2.859 42 T HA 0.515 4.865 4.350 -0.000 0.000 0.281 42 T C -0.208 174.519 174.700 0.046 0.000 1.005 42 T CA -0.539 61.590 62.100 0.048 0.000 1.025 42 T CB 0.929 69.827 68.868 0.050 0.000 0.977 42 T HN 0.417 nan 8.240 nan 0.000 0.458 43 V N 2.277 122.225 119.914 0.057 0.000 3.158 43 V HA 0.954 5.074 4.120 -0.000 0.000 0.315 43 V C 0.026 176.151 176.094 0.051 0.000 1.148 43 V CA -0.446 61.884 62.300 0.050 0.000 1.042 43 V CB 1.628 33.482 31.823 0.052 0.000 1.101 43 V HN 1.181 nan 8.190 nan 0.000 0.448 44 T N 0.655 115.233 114.554 0.039 0.000 2.902 44 T HA 0.694 5.044 4.350 -0.000 0.000 0.283 44 T C -2.147 172.571 174.700 0.031 0.000 1.009 44 T CA -1.594 60.527 62.100 0.035 0.000 1.051 44 T CB 1.250 70.133 68.868 0.025 0.000 0.999 44 T HN 0.948 nan 8.240 nan 0.000 0.474 45 P HA 0.220 nan 4.420 nan 0.000 0.273 45 P C -0.032 177.275 177.300 0.011 0.000 1.250 45 P CA -0.620 62.491 63.100 0.018 0.000 0.793 45 P CB 0.978 32.689 31.700 0.019 0.000 1.011 46 K N 0.326 120.728 120.400 0.003 0.000 2.952 46 K HA 0.033 4.353 4.320 -0.000 0.000 0.323 46 K C 1.655 178.256 176.600 0.002 0.000 1.003 46 K CA -0.398 55.890 56.287 0.001 0.000 1.156 46 K CB -0.128 32.369 32.500 -0.005 0.000 1.339 46 K HN 0.275 nan 8.250 nan 0.000 0.516 47 K N -0.147 120.253 120.400 -0.000 0.000 2.126 47 K HA -0.215 4.105 4.320 -0.000 0.000 0.224 47 K C -1.200 175.401 176.600 0.002 0.000 0.816 47 K CA 2.610 58.898 56.287 0.000 0.000 0.984 47 K CB -1.068 31.430 32.500 -0.002 0.000 0.652 47 K HN 0.456 nan 8.250 nan 0.000 0.702 48 P HA 0.269 nan 4.420 nan 0.000 0.274 48 P C -1.349 175.954 177.300 0.005 0.000 1.673 48 P CA -0.085 63.017 63.100 0.003 0.000 1.193 48 P CB 0.322 32.023 31.700 0.002 0.000 1.571 49 N N -0.709 117.994 118.700 0.006 0.000 2.402 49 N HA 0.553 5.293 4.740 -0.000 0.000 0.294 49 N C -1.055 174.462 175.510 0.013 0.000 1.203 49 N CA -0.758 52.297 53.050 0.009 0.000 0.838 49 N CB 1.395 39.887 38.487 0.009 0.000 1.306 49 N HN -0.243 nan 8.380 nan 0.000 0.510 50 S N 0.176 115.885 115.700 0.017 0.000 2.720 50 S HA 0.759 5.229 4.470 -0.000 0.000 0.278 50 S C -1.375 173.239 174.600 0.025 0.000 1.172 50 S CA -0.247 57.964 58.200 0.019 0.000 1.019 50 S CB 0.670 63.879 63.200 0.015 0.000 1.049 50 S HN 0.797 nan 8.310 nan 0.000 0.483 51 A N 3.855 126.693 122.820 0.030 0.000 4.056 51 A HA 0.728 5.048 4.320 -0.000 0.000 0.277 51 A C -2.080 175.529 177.584 0.043 0.000 1.037 51 A CA -0.602 51.458 52.037 0.038 0.000 0.572 51 A CB 0.302 19.331 19.000 0.048 0.000 1.685 51 A HN 0.810 nan 8.150 nan 0.000 0.799 52 L N 0.704 121.959 121.223 0.054 0.000 2.511 52 L HA 0.339 4.679 4.340 -0.000 0.000 0.252 52 L C -0.610 176.309 176.870 0.082 0.000 1.542 52 L CA -0.677 54.197 54.840 0.058 0.000 0.822 52 L CB 1.027 43.111 42.059 0.041 0.000 1.050 52 L HN 0.568 nan 8.230 nan 0.000 0.516 53 R N 1.065 121.639 120.500 0.124 0.000 2.585 53 R HA 0.090 4.430 4.340 -0.000 0.000 0.275 53 R C -0.098 176.290 176.300 0.147 0.000 1.018 53 R CA 0.013 56.243 56.100 0.217 0.000 1.072 53 R CB 0.044 30.563 30.300 0.366 0.000 0.953 53 R HN 0.030 nan 8.270 nan 0.000 0.419 54 K N 2.152 122.574 120.400 0.037 0.000 2.292 54 K HA 0.216 4.536 4.320 -0.000 0.000 0.290 54 K C -0.380 176.144 176.600 -0.126 0.000 1.083 54 K CA -0.092 56.177 56.287 -0.030 0.000 0.918 54 K CB 0.638 33.142 32.500 0.006 0.000 1.089 54 K HN 0.256 nan 8.250 nan 0.000 0.473 55 V N 0.900 120.807 119.914 -0.011 0.000 3.302 55 V HA 0.866 4.986 4.120 -0.000 0.000 0.316 55 V C -0.443 175.627 176.094 -0.041 0.000 1.111 55 V CA -1.093 61.211 62.300 0.007 0.000 1.029 55 V CB 1.845 33.714 31.823 0.077 0.000 1.170 55 V HN 0.698 nan 8.190 nan 0.000 0.452 56 A N 1.041 123.845 122.820 -0.026 0.000 2.512 56 A HA 0.484 4.804 4.320 -0.000 0.000 0.290 56 A C -0.758 176.811 177.584 -0.024 0.000 1.041 56 A CA -0.759 51.248 52.037 -0.049 0.000 0.911 56 A CB 0.657 19.599 19.000 -0.096 0.000 1.407 56 A HN 0.692 nan 8.150 nan 0.000 0.398 57 K N 0.820 121.207 120.400 -0.022 0.000 2.382 57 K HA 0.505 4.825 4.320 -0.000 0.000 0.275 57 K C -0.548 176.030 176.600 -0.037 0.000 1.009 57 K CA -0.034 56.245 56.287 -0.013 0.000 0.970 57 K CB 1.207 33.700 32.500 -0.012 0.000 0.934 57 K HN 0.381 nan 8.250 nan 0.000 0.479 58 V N 2.759 122.654 119.914 -0.032 0.000 2.686 58 V HA 0.232 4.352 4.120 -0.000 0.000 0.306 58 V C -0.675 175.393 176.094 -0.044 0.000 1.065 58 V CA -0.925 61.343 62.300 -0.053 0.000 0.894 58 V CB 1.793 33.580 31.823 -0.060 0.000 1.004 58 V HN 0.641 nan 8.190 nan 0.000 0.424 59 R N 4.604 125.070 120.500 -0.055 0.000 2.210 59 R HA 0.480 4.820 4.340 -0.000 0.000 0.338 59 R C -0.467 175.808 176.300 -0.041 0.000 1.062 59 R CA -0.225 55.855 56.100 -0.033 0.000 0.902 59 R CB 0.116 30.385 30.300 -0.052 0.000 1.050 59 R HN 0.526 nan 8.270 nan 0.000 0.461 60 L N 2.675 123.887 121.223 -0.020 0.000 2.479 60 L HA 0.213 4.553 4.340 -0.000 0.000 0.249 60 L C 1.916 178.758 176.870 -0.047 0.000 1.178 60 L CA 0.185 54.986 54.840 -0.066 0.000 0.811 60 L CB 0.492 42.466 42.059 -0.142 0.000 1.187 60 L HN 0.852 nan 8.230 nan 0.000 0.480 61 T N -3.552 110.959 114.554 -0.072 0.000 2.929 61 T HA -0.102 4.248 4.350 -0.000 0.000 0.271 61 T C 1.231 175.915 174.700 -0.026 0.000 1.085 61 T CA 1.202 63.271 62.100 -0.052 0.000 1.125 61 T CB -0.315 68.518 68.868 -0.058 0.000 0.874 61 T HN 0.467 nan 8.240 nan 0.000 0.494 62 S N 0.901 116.573 115.700 -0.048 0.000 2.786 62 S HA 0.423 4.893 4.470 -0.000 0.000 0.223 62 S C 1.919 176.674 174.600 0.257 0.000 0.956 62 S CA 0.106 58.317 58.200 0.018 0.000 0.961 62 S CB -0.713 62.284 63.200 -0.338 0.000 0.784 62 S HN 0.951 nan 8.310 nan 0.000 0.519 63 G N 0.431 109.315 108.800 0.142 0.000 2.228 63 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.270 63 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.270 63 G C 0.315 175.308 174.900 0.153 0.000 0.976 63 G CA 0.710 45.882 45.100 0.119 0.000 0.636 63 G HN 0.496 nan 8.290 nan 0.000 0.542 64 Y N 0.071 120.347 120.300 -0.041 0.000 2.527 64 Y HA 0.483 5.033 4.550 -0.000 0.000 0.461 64 Y C 1.262 177.133 175.900 -0.050 0.000 1.330 64 Y CA 0.288 58.362 58.100 -0.043 0.000 2.062 64 Y CB 0.201 38.627 38.460 -0.058 0.000 1.757 64 Y HN 0.370 nan 8.280 nan 0.000 0.696 65 E N 0.030 120.325 120.200 0.158 0.000 3.683 65 E HA 0.462 4.812 4.350 -0.000 0.000 0.388 65 E C -2.201 174.436 176.600 0.061 0.000 1.016 65 E CA -0.291 56.143 56.400 0.056 0.000 0.784 65 E CB 0.346 30.053 29.700 0.012 0.000 1.309 65 E HN 0.423 nan 8.360 nan 0.000 0.485 66 V N 0.307 120.247 119.914 0.042 0.000 3.159 66 V HA 0.789 4.909 4.120 -0.000 0.000 0.308 66 V C -0.090 176.044 176.094 0.066 0.000 1.190 66 V CA -0.360 61.984 62.300 0.074 0.000 1.037 66 V CB 1.645 33.531 31.823 0.105 0.000 1.060 66 V HN 0.617 nan 8.190 nan 0.000 0.437 67 T N 0.719 115.340 114.554 0.112 0.000 2.832 67 T HA 0.848 5.198 4.350 -0.000 0.000 0.296 67 T C 0.072 174.865 174.700 0.155 0.000 0.968 67 T CA 0.292 62.452 62.100 0.100 0.000 1.107 67 T CB 0.971 69.892 68.868 0.089 0.000 0.916 67 T HN 1.881 nan 8.240 nan 0.000 0.517 68 A N 2.624 125.510 122.820 0.109 0.000 2.389 68 A HA 0.778 5.098 4.320 -0.000 0.000 0.293 68 A C -1.497 176.143 177.584 0.094 0.000 1.186 68 A CA -1.078 51.038 52.037 0.133 0.000 0.828 68 A CB 1.182 20.240 19.000 0.097 0.000 1.369 68 A HN 0.892 nan 8.150 nan 0.000 0.446 69 Y N -0.412 119.802 120.300 -0.144 0.000 2.468 69 Y HA 0.667 5.217 4.550 -0.000 0.000 0.342 69 Y C -0.620 175.183 175.900 -0.161 0.000 1.021 69 Y CA -0.969 56.989 58.100 -0.237 0.000 1.079 69 Y CB 1.506 39.632 38.460 -0.557 0.000 1.226 69 Y HN 0.472 nan 8.280 nan 0.000 0.460 70 I N 8.433 128.491 120.570 -0.852 0.000 2.361 70 I HA 0.283 4.453 4.170 -0.000 0.000 0.282 70 I C -2.138 173.555 176.117 -0.708 0.000 1.075 70 I CA -1.971 59.005 61.300 -0.540 0.000 1.205 70 I CB 0.585 38.405 38.000 -0.300 0.000 1.406 70 I HN 0.424 nan 8.210 nan 0.000 0.481 71 P HA 0.154 nan 4.420 nan 0.000 0.280 71 P C 0.528 177.861 177.300 0.055 0.000 1.278 71 P CA 0.440 63.551 63.100 0.019 0.000 0.787 71 P CB 0.541 32.236 31.700 -0.009 0.000 1.163 72 G N 0.031 109.013 108.800 0.302 0.000 2.740 72 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.250 72 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.250 72 G C -0.927 174.076 174.900 0.172 0.000 1.358 72 G CA -0.153 45.190 45.100 0.404 0.000 0.897 72 G HN 0.630 nan 8.290 nan 0.000 0.567 73 E N 0.743 121.015 120.200 0.119 0.000 2.109 73 E HA 0.565 4.915 4.350 -0.000 0.000 0.278 73 E C 0.694 177.287 176.600 -0.011 0.000 0.954 73 E CA 1.083 57.506 56.400 0.037 0.000 0.779 73 E CB 0.852 30.566 29.700 0.023 0.000 1.093 73 E HN 2.112 nan 8.360 nan 0.000 0.401 74 G N 2.542 111.291 108.800 -0.086 0.000 2.746 74 G HA2 0.002 3.962 3.960 -0.000 0.000 0.685 74 G HA3 0.002 3.962 3.960 -0.000 0.000 0.685 74 G C -0.616 174.203 174.900 -0.134 0.000 1.350 74 G CA -0.103 44.882 45.100 -0.193 0.000 0.837 74 G HN 0.808 nan 8.290 nan 0.000 0.564 75 H N -1.630 117.430 119.070 -0.018 0.000 4.172 75 H HA 0.736 5.292 4.556 0.000 0.000 0.403 75 H C 0.193 175.513 175.328 -0.013 0.000 1.417 75 H CA -0.028 56.006 56.048 -0.022 0.000 0.995 75 H CB 0.402 30.135 29.762 -0.047 0.000 1.285 75 H HN 1.445 nan 8.280 nan 0.000 0.811 76 N N 0.180 119.111 118.700 0.386 0.000 2.971 76 N HA 0.133 4.873 4.740 -0.000 0.000 0.193 76 N C -1.629 173.896 175.510 0.025 0.000 1.259 76 N CA -0.185 52.981 53.050 0.194 0.000 1.656 76 N CB -0.424 38.121 38.487 0.098 0.000 1.566 76 N HN 0.517 nan 8.380 nan 0.000 0.631 77 L N 0.633 121.758 121.223 -0.164 0.000 2.346 77 L HA 0.577 4.917 4.340 -0.000 0.000 0.276 77 L C -0.108 176.668 176.870 -0.157 0.000 1.006 77 L CA -0.501 54.207 54.840 -0.221 0.000 0.817 77 L CB 2.016 43.855 42.059 -0.367 0.000 1.272 77 L HN 0.160 nan 8.230 nan 0.000 0.421 78 Q N 0.364 120.117 119.800 -0.079 0.000 2.605 78 Q HA 0.193 4.533 4.340 -0.000 0.000 0.296 78 Q C 0.228 176.218 176.000 -0.017 0.000 1.056 78 Q CA -0.841 54.943 55.803 -0.031 0.000 0.778 78 Q CB 2.296 31.041 28.738 0.012 0.000 1.497 78 Q HN 0.595 nan 8.270 nan 0.000 0.443 79 E N 0.109 120.323 120.200 0.023 0.000 2.164 79 E HA -0.264 4.086 4.350 -0.000 0.000 0.206 79 E C -0.318 176.241 176.600 -0.068 0.000 1.032 79 E CA 1.650 58.068 56.400 0.030 0.000 0.832 79 E CB 0.075 29.874 29.700 0.165 0.000 0.742 79 E HN 0.408 nan 8.360 nan 0.000 0.460 80 H N -0.829 118.222 119.070 -0.032 0.000 2.675 80 H HA 0.400 4.956 4.556 -0.000 0.000 0.258 80 H C -1.439 173.867 175.328 -0.036 0.000 1.271 80 H CA -0.373 55.655 56.048 -0.033 0.000 1.462 80 H CB 1.460 31.206 29.762 -0.027 0.000 1.467 80 H HN -0.135 nan 8.280 nan 0.000 0.501 81 S N 1.569 117.264 115.700 -0.008 0.000 2.614 81 S HA 0.324 4.794 4.470 -0.000 0.000 0.288 81 S C -0.139 174.435 174.600 -0.042 0.000 1.137 81 S CA -0.852 57.340 58.200 -0.013 0.000 0.992 81 S CB 1.673 64.857 63.200 -0.027 0.000 1.026 81 S HN 0.214 nan 8.310 nan 0.000 0.486 82 V N 3.037 122.926 119.914 -0.042 0.000 2.715 82 V HA 0.527 4.647 4.120 -0.000 0.000 0.299 82 V C 0.284 176.360 176.094 -0.031 0.000 1.054 82 V CA -0.166 62.073 62.300 -0.102 0.000 1.077 82 V CB 0.952 32.659 31.823 -0.194 0.000 0.972 82 V HN 0.678 nan 8.190 nan 0.000 0.484 83 V N 4.142 124.033 119.914 -0.038 0.000 3.232 83 V HA 0.496 4.616 4.120 -0.000 0.000 0.303 83 V C -0.996 175.197 176.094 0.165 0.000 1.311 83 V CA -0.659 61.697 62.300 0.093 0.000 1.061 83 V CB 2.584 34.417 31.823 0.017 0.000 1.085 83 V HN 0.736 nan 8.190 nan 0.000 0.447 84 L N 3.319 124.661 121.223 0.198 0.000 2.341 84 L HA 0.598 4.938 4.340 -0.000 0.000 0.278 84 L C -1.132 175.788 176.870 0.084 0.000 1.005 84 L CA -0.638 54.297 54.840 0.159 0.000 0.818 84 L CB 1.599 43.694 42.059 0.060 0.000 1.259 84 L HN 0.467 nan 8.230 nan 0.000 0.418 85 I N 4.053 124.691 120.570 0.113 0.000 2.488 85 I HA 0.311 4.481 4.170 -0.000 0.000 0.299 85 I C 0.832 177.137 176.117 0.313 0.000 0.984 85 I CA 0.025 61.415 61.300 0.150 0.000 1.250 85 I CB 1.548 39.574 38.000 0.044 0.000 1.389 85 I HN 0.751 nan 8.210 nan 0.000 0.488 86 R N 2.245 122.951 120.500 0.343 0.000 2.342 86 R HA 0.278 4.618 4.340 -0.000 0.000 0.204 86 R C 0.302 176.783 176.300 0.302 0.000 0.882 86 R CA 0.612 56.970 56.100 0.430 0.000 1.041 86 R CB 0.751 31.251 30.300 0.333 0.000 1.188 86 R HN 0.958 nan 8.270 nan 0.000 0.598 87 G N -0.279 108.728 108.800 0.345 0.000 2.850 87 G HA2 0.149 4.109 3.960 -0.000 0.000 0.686 87 G HA3 0.149 4.109 3.960 -0.000 0.000 0.686 87 G C -0.165 174.787 174.900 0.087 0.000 1.164 87 G CA -0.375 44.873 45.100 0.248 0.000 0.826 87 G HN 0.651 nan 8.290 nan 0.000 0.586 88 G N 1.262 110.072 108.800 0.016 0.000 2.952 88 G HA2 0.570 4.530 3.960 -0.000 0.000 0.431 88 G HA3 0.570 4.530 3.960 -0.000 0.000 0.431 88 G C -0.023 174.905 174.900 0.046 0.000 1.325 88 G CA 0.394 45.463 45.100 -0.051 0.000 1.146 88 G HN 2.121 nan 8.290 nan 0.000 0.581 89 R N -0.095 120.393 120.500 -0.020 0.000 3.073 89 R HA 0.589 4.929 4.340 -0.000 0.000 0.290 89 R C -0.113 176.225 176.300 0.062 0.000 1.130 89 R CA -0.345 55.755 56.100 0.001 0.000 1.186 89 R CB 0.321 30.587 30.300 -0.055 0.000 1.166 89 R HN 0.636 nan 8.270 nan 0.000 0.563 90 V N 0.766 120.675 119.914 -0.009 0.000 2.340 90 V HA 0.156 4.276 4.120 -0.000 0.000 0.277 90 V C -0.111 175.942 176.094 -0.067 0.000 1.017 90 V CA -0.869 61.389 62.300 -0.070 0.000 0.820 90 V CB 1.079 32.773 31.823 -0.215 0.000 1.028 90 V HN 0.742 nan 8.190 nan 0.000 0.436 91 K N 2.447 122.818 120.400 -0.049 0.000 3.386 91 K HA -0.061 4.259 4.320 -0.000 0.000 0.290 91 K C 0.445 177.021 176.600 -0.039 0.000 0.745 91 K CA 1.048 57.312 56.287 -0.038 0.000 1.009 91 K CB -0.698 31.784 32.500 -0.029 0.000 1.031 91 K HN 0.728 nan 8.250 nan 0.000 0.406 92 D N -1.597 118.773 120.400 -0.050 0.000 2.006 92 D HA 0.115 4.755 4.640 -0.000 0.000 0.470 92 D C -0.863 175.415 176.300 -0.037 0.000 0.943 92 D CA -0.073 53.902 54.000 -0.041 0.000 0.970 92 D CB 0.440 41.211 40.800 -0.050 0.000 1.599 92 D HN 0.172 nan 8.370 nan 0.000 0.516 93 L N 2.422 123.614 121.223 -0.052 0.000 2.356 93 L HA 0.524 4.864 4.340 -0.000 0.000 0.264 93 L C -2.402 174.457 176.870 -0.019 0.000 1.029 93 L CA -1.685 53.137 54.840 -0.030 0.000 0.897 93 L CB 1.368 43.405 42.059 -0.038 0.000 1.256 93 L HN -0.198 nan 8.230 nan 0.000 0.444 94 P HA 0.154 nan 4.420 nan 0.000 0.268 94 P C 0.913 178.217 177.300 0.005 0.000 1.204 94 P CA 0.604 63.701 63.100 -0.006 0.000 0.768 94 P CB 1.190 32.889 31.700 -0.002 0.000 0.842 95 G N 1.543 110.346 108.800 0.006 0.000 2.397 95 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.211 95 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.211 95 G C -0.002 174.922 174.900 0.040 0.000 1.077 95 G CA -0.217 44.898 45.100 0.025 0.000 0.649 95 G HN 0.522 nan 8.290 nan 0.000 0.511 96 V N 2.816 122.748 119.914 0.031 0.000 2.390 96 V HA 0.340 4.460 4.120 -0.000 0.000 0.260 96 V C 1.443 177.538 176.094 0.002 0.000 1.043 96 V CA 0.837 63.167 62.300 0.049 0.000 1.047 96 V CB 0.686 32.526 31.823 0.028 0.000 1.066 96 V HN 0.487 nan 8.190 nan 0.000 0.481 97 R N 2.957 123.437 120.500 -0.034 0.000 2.437 97 R HA 0.271 4.611 4.340 -0.000 0.000 0.257 97 R C -0.603 175.445 176.300 -0.420 0.000 0.927 97 R CA 0.143 56.077 56.100 -0.277 0.000 1.078 97 R CB 0.575 30.591 30.300 -0.472 0.000 1.161 97 R HN 0.616 nan 8.270 nan 0.000 0.529 98 Y N -1.288 119.083 120.300 0.118 0.000 2.633 98 Y HA 0.441 4.991 4.550 -0.000 0.000 0.339 98 Y C -0.130 175.907 175.900 0.228 0.000 1.045 98 Y CA -1.256 56.943 58.100 0.165 0.000 1.098 98 Y CB 1.150 39.677 38.460 0.111 0.000 1.296 98 Y HN -0.150 nan 8.280 nan 0.000 0.494 99 H N -0.062 119.166 119.070 0.264 0.000 2.622 99 H HA 0.564 5.120 4.556 -0.000 0.000 0.363 99 H C -0.671 174.751 175.328 0.156 0.000 1.151 99 H CA -0.710 55.461 56.048 0.205 0.000 1.184 99 H CB 1.448 31.303 29.762 0.154 0.000 1.643 99 H HN 0.493 nan 8.280 nan 0.000 0.531 100 I N 1.329 122.001 120.570 0.171 0.000 3.021 100 I HA 0.175 4.345 4.170 -0.000 0.000 0.303 100 I C -0.277 175.885 176.117 0.076 0.000 1.044 100 I CA -0.631 60.719 61.300 0.083 0.000 1.266 100 I CB 0.949 38.948 38.000 -0.001 0.000 1.447 100 I HN 0.149 nan 8.210 nan 0.000 0.593 101 V N 4.837 124.758 119.914 0.011 0.000 2.378 101 V HA 0.351 4.471 4.120 -0.000 0.000 0.288 101 V C 0.332 176.381 176.094 -0.075 0.000 1.016 101 V CA -0.868 61.399 62.300 -0.057 0.000 0.840 101 V CB 1.326 33.047 31.823 -0.170 0.000 0.994 101 V HN 0.577 nan 8.190 nan 0.000 0.431 102 R N 2.550 123.006 120.500 -0.072 0.000 2.905 102 R HA 0.174 4.514 4.340 -0.000 0.000 0.273 102 R C 1.450 177.709 176.300 -0.069 0.000 1.033 102 R CA 0.703 56.773 56.100 -0.051 0.000 1.182 102 R CB -0.115 30.170 30.300 -0.024 0.000 1.097 102 R HN 1.157 nan 8.270 nan 0.000 0.504 103 G N 0.005 108.779 108.800 -0.043 0.000 2.450 103 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.302 103 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.302 103 G C -0.455 174.369 174.900 -0.127 0.000 0.957 103 G CA 0.716 45.780 45.100 -0.061 0.000 1.005 103 G HN 0.276 nan 8.290 nan 0.000 0.514 104 V N 0.014 119.839 119.914 -0.148 0.000 2.612 104 V HA 0.608 4.728 4.120 -0.000 0.000 0.301 104 V C 0.623 176.609 176.094 -0.180 0.000 1.059 104 V CA -0.452 61.662 62.300 -0.310 0.000 0.886 104 V CB 0.718 32.297 31.823 -0.406 0.000 1.007 104 V HN 0.662 nan 8.190 nan 0.000 0.426 105 Y N 2.030 122.302 120.300 -0.047 0.000 2.887 105 Y HA -0.404 4.146 4.550 -0.000 0.000 0.467 105 Y C 1.405 177.288 175.900 -0.028 0.000 1.191 105 Y CA 1.240 59.319 58.100 -0.036 0.000 2.537 105 Y CB -0.947 37.489 38.460 -0.041 0.000 1.225 105 Y HN 0.662 nan 8.280 nan 0.000 0.630 106 D N 1.147 121.656 120.400 0.182 0.000 2.363 106 D HA 0.322 4.962 4.640 -0.000 0.000 0.226 106 D C 0.066 176.394 176.300 0.046 0.000 1.020 106 D CA 0.918 54.965 54.000 0.078 0.000 0.892 106 D CB 0.024 40.852 40.800 0.046 0.000 0.900 106 D HN 0.571 nan 8.370 nan 0.000 0.531 107 A N 0.820 123.668 122.820 0.046 0.000 2.316 107 A HA 0.668 4.988 4.320 -0.000 0.000 0.311 107 A C 0.184 177.772 177.584 0.007 0.000 1.339 107 A CA -0.598 51.448 52.037 0.016 0.000 0.960 107 A CB 0.253 19.254 19.000 0.002 0.000 1.152 107 A HN 0.158 nan 8.150 nan 0.000 0.547 108 A N 2.744 125.576 122.820 0.020 0.000 2.331 108 A HA 0.658 4.978 4.320 -0.000 0.000 0.283 108 A C 0.928 178.528 177.584 0.026 0.000 1.142 108 A CA 0.141 52.189 52.037 0.019 0.000 0.812 108 A CB 0.228 19.244 19.000 0.027 0.000 1.074 108 A HN 1.555 nan 8.150 nan 0.000 0.497 109 G N 0.426 109.238 108.800 0.021 0.000 2.630 109 G HA2 0.394 4.354 3.960 -0.000 0.000 0.236 109 G HA3 0.394 4.354 3.960 -0.000 0.000 0.236 109 G C 0.166 175.101 174.900 0.058 0.000 1.248 109 G CA -0.290 44.834 45.100 0.041 0.000 0.844 109 G HN 0.955 nan 8.290 nan 0.000 0.588 110 V N 0.854 120.825 119.914 0.095 0.000 2.673 110 V HA 0.082 4.202 4.120 -0.000 0.000 0.303 110 V C 0.906 177.028 176.094 0.047 0.000 1.046 110 V CA 0.035 62.388 62.300 0.089 0.000 1.126 110 V CB 0.775 32.684 31.823 0.143 0.000 0.934 110 V HN 0.760 nan 8.190 nan 0.000 0.487 111 K N 2.462 122.879 120.400 0.028 0.000 2.154 111 K HA 0.185 4.505 4.320 -0.000 0.000 0.264 111 K C 0.406 177.008 176.600 0.003 0.000 1.008 111 K CA -0.345 55.950 56.287 0.013 0.000 0.937 111 K CB 0.349 32.853 32.500 0.007 0.000 1.002 111 K HN 0.788 nan 8.250 nan 0.000 0.469 112 D N 0.726 121.125 120.400 -0.001 0.000 2.860 112 D HA -0.208 4.432 4.640 -0.000 0.000 0.229 112 D C -0.685 175.604 176.300 -0.018 0.000 1.169 112 D CA 0.987 54.982 54.000 -0.009 0.000 0.737 112 D CB -0.603 40.191 40.800 -0.009 0.000 1.080 112 D HN 0.343 nan 8.370 nan 0.000 0.424 113 R N 0.704 121.192 120.500 -0.019 0.000 2.298 113 R HA 0.291 4.631 4.340 -0.000 0.000 0.310 113 R C 1.132 177.407 176.300 -0.042 0.000 1.068 113 R CA 0.222 56.295 56.100 -0.045 0.000 0.957 113 R CB 0.586 30.853 30.300 -0.055 0.000 1.003 113 R HN 0.032 nan 8.270 nan 0.000 0.454 114 K N 2.365 122.734 120.400 -0.051 0.000 2.399 114 K HA 0.160 4.480 4.320 -0.000 0.000 0.196 114 K C 0.691 177.263 176.600 -0.046 0.000 1.117 114 K CA -0.223 56.041 56.287 -0.039 0.000 0.965 114 K CB 0.334 32.816 32.500 -0.030 0.000 0.983 114 K HN 0.324 nan 8.250 nan 0.000 0.531 115 K N 1.560 121.918 120.400 -0.069 0.000 2.613 115 K HA 0.143 4.463 4.320 -0.000 0.000 0.186 115 K C 0.495 177.052 176.600 -0.072 0.000 1.126 115 K CA 0.362 56.608 56.287 -0.070 0.000 1.230 115 K CB -0.515 31.934 32.500 -0.085 0.000 1.713 115 K HN -0.151 nan 8.250 nan 0.000 0.491 116 S N 2.023 117.664 115.700 -0.098 0.000 2.509 116 S HA 0.056 4.526 4.470 -0.000 0.000 0.287 116 S C 1.147 175.714 174.600 -0.054 0.000 1.248 116 S CA 0.174 58.339 58.200 -0.059 0.000 1.089 116 S CB 0.330 63.500 63.200 -0.050 0.000 0.900 116 S HN 0.250 nan 8.310 nan 0.000 0.496 117 R N 1.688 122.197 120.500 0.015 0.000 2.225 117 R HA 0.092 4.432 4.340 -0.000 0.000 0.194 117 R C 2.496 178.856 176.300 0.101 0.000 0.949 117 R CA 0.453 56.584 56.100 0.052 0.000 1.088 117 R CB -0.547 29.767 30.300 0.023 0.000 1.106 117 R HN 0.598 nan 8.270 nan 0.000 0.566 118 S N 1.540 117.286 115.700 0.077 0.000 2.378 118 S HA -0.165 4.305 4.470 -0.000 0.000 0.229 118 S C 0.587 175.252 174.600 0.108 0.000 1.052 118 S CA 1.501 59.743 58.200 0.070 0.000 1.084 118 S CB -0.061 63.174 63.200 0.058 0.000 0.950 118 S HN 0.154 nan 8.310 nan 0.000 0.440 119 K N 0.020 120.531 120.400 0.184 0.000 2.249 119 K HA 0.271 4.591 4.320 -0.000 0.000 0.280 119 K C -0.503 176.398 176.600 0.502 0.000 1.033 119 K CA -0.058 56.385 56.287 0.260 0.000 0.946 119 K CB 0.349 33.068 32.500 0.365 0.000 1.005 119 K HN 0.427 nan 8.250 nan 0.000 0.469 120 Y N -0.540 119.777 120.300 0.027 0.000 4.912 120 Y HA -0.194 4.356 4.550 0.000 0.000 0.252 120 Y C 0.817 176.720 175.900 0.004 0.000 0.965 120 Y CA 0.561 58.676 58.100 0.024 0.000 1.978 120 Y CB -2.383 36.094 38.460 0.029 0.000 1.477 120 Y HN 1.040 nan 8.280 nan 0.000 0.606 121 G N 1.847 110.709 108.800 0.104 0.000 2.072 121 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.242 121 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.242 121 G C 0.092 175.020 174.900 0.048 0.000 0.694 121 G CA 1.249 46.376 45.100 0.044 0.000 1.084 121 G HN 0.513 nan 8.290 nan 0.000 0.350 122 T N 3.304 117.890 114.554 0.052 0.000 2.861 122 T HA 0.463 4.813 4.350 -0.000 0.000 0.287 122 T C 0.215 174.926 174.700 0.017 0.000 1.003 122 T CA -0.996 61.124 62.100 0.034 0.000 0.977 122 T CB 1.786 70.676 68.868 0.037 0.000 0.996 122 T HN 0.321 nan 8.240 nan 0.000 0.448 123 K N 1.871 122.276 120.400 0.009 0.000 2.295 123 K HA 0.220 4.540 4.320 -0.000 0.000 0.270 123 K C 0.273 176.875 176.600 0.003 0.000 1.011 123 K CA -0.667 55.622 56.287 0.003 0.000 0.953 123 K CB 0.705 33.205 32.500 -0.000 0.000 0.956 123 K HN 0.439 nan 8.250 nan 0.000 0.477 124 K N 4.398 124.798 120.400 0.001 0.000 2.419 124 K HA 0.033 4.353 4.320 -0.000 0.000 0.282 124 K C -2.004 174.596 176.600 -0.001 0.000 1.056 124 K CA -0.777 55.510 56.287 -0.000 0.000 1.035 124 K CB -0.070 32.430 32.500 -0.000 0.000 0.921 124 K HN 0.310 nan 8.250 nan 0.000 0.472 125 P HA 0.135 nan 4.420 nan 0.000 0.281 125 P C -1.071 176.227 177.300 -0.003 0.000 1.252 125 P CA -0.549 62.549 63.100 -0.003 0.000 0.778 125 P CB 1.231 32.928 31.700 -0.005 0.000 0.895 126 K N 2.203 122.601 120.400 -0.003 0.000 2.202 126 K HA 0.089 4.409 4.320 -0.000 0.000 0.264 126 K C 0.755 177.353 176.600 -0.003 0.000 1.010 126 K CA 0.132 56.418 56.287 -0.003 0.000 0.940 126 K CB 0.361 32.859 32.500 -0.002 0.000 0.983 126 K HN 0.230 nan 8.250 nan 0.000 0.475 127 E N 2.610 122.808 120.200 -0.003 0.000 2.321 127 E HA 0.134 4.484 4.350 -0.000 0.000 0.189 127 E C -0.528 176.070 176.600 -0.003 0.000 1.125 127 E CA 0.501 56.899 56.400 -0.003 0.000 1.005 127 E CB -0.650 29.048 29.700 -0.003 0.000 1.140 127 E HN 0.678 nan 8.360 nan 0.000 0.457 128 A N 0.125 122.943 122.820 -0.002 0.000 2.237 128 A HA 0.031 4.351 4.320 -0.000 0.000 0.281 128 A C 0.368 177.951 177.584 -0.002 0.000 1.414 128 A CA 0.696 52.732 52.037 -0.002 0.000 0.733 128 A CB -1.676 17.322 19.000 -0.002 0.000 1.168 128 A HN 0.564 nan 8.150 nan 0.000 0.347 129 A N 0.000 122.819 122.820 -0.002 0.000 2.254 129 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 129 A CA 0.000 nan 52.037 nan 0.000 0.836 129 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486