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 2f4v_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 0.000 177.299 177.300 -0.002 0.000 1.155 5 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 5 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 6 T N 0.297 114.850 114.554 -0.002 0.000 2.933 6 T HA 0.052 4.402 4.350 0.000 0.000 0.306 6 T C 1.660 176.358 174.700 -0.002 0.000 1.045 6 T CA -0.472 61.627 62.100 -0.002 0.000 1.143 6 T CB 0.361 69.228 68.868 -0.002 0.000 1.003 6 T HN 0.258 nan 8.240 nan 0.000 0.540 7 I N 2.614 123.183 120.570 -0.002 0.000 2.103 7 I HA -0.313 3.857 4.170 0.000 0.000 0.241 7 I C 2.566 178.682 176.117 -0.002 0.000 1.036 7 I CA 2.402 63.700 61.300 -0.002 0.000 1.300 7 I CB -1.991 36.008 38.000 -0.002 0.000 1.010 7 I HN 0.860 nan 8.210 nan 0.000 0.406 8 N N 0.637 119.336 118.700 -0.002 0.000 2.037 8 N HA -0.255 4.485 4.740 0.000 0.000 0.196 8 N C 1.869 177.378 175.510 -0.002 0.000 1.034 8 N CA 1.980 55.029 53.050 -0.002 0.000 0.861 8 N CB -0.112 38.374 38.487 -0.001 0.000 1.039 8 N HN 0.440 nan 8.380 nan 0.000 0.427 9 Q N -0.027 119.772 119.800 -0.002 0.000 2.029 9 Q HA -0.209 4.131 4.340 0.000 0.000 0.209 9 Q C 2.251 178.249 176.000 -0.002 0.000 0.999 9 Q CA 1.540 57.342 55.803 -0.002 0.000 0.857 9 Q CB -0.436 28.301 28.738 -0.002 0.000 0.926 9 Q HN 0.460 nan 8.270 nan 0.000 0.415 10 L N 0.420 121.642 121.223 -0.002 0.000 2.043 10 L HA -0.231 4.109 4.340 0.000 0.000 0.212 10 L C 2.405 179.274 176.870 -0.002 0.000 1.075 10 L CA 1.085 55.924 54.840 -0.002 0.000 0.752 10 L CB -0.475 41.582 42.059 -0.002 0.000 0.891 10 L HN 0.171 nan 8.230 nan 0.000 0.432 11 V N -0.584 119.329 119.914 -0.002 0.000 2.220 11 V HA -0.340 3.780 4.120 0.000 0.000 0.246 11 V C 2.594 178.687 176.094 -0.002 0.000 1.049 11 V CA 1.926 64.225 62.300 -0.002 0.000 1.003 11 V CB -0.776 31.046 31.823 -0.002 0.000 0.634 11 V HN 0.451 nan 8.190 nan 0.000 0.444 12 R N -0.466 120.033 120.500 -0.002 0.000 2.105 12 R HA -0.173 4.167 4.340 0.000 0.000 0.239 12 R C 2.323 178.622 176.300 -0.002 0.000 1.135 12 R CA 1.918 58.017 56.100 -0.002 0.000 0.967 12 R CB -0.054 30.245 30.300 -0.001 0.000 0.861 12 R HN 0.460 nan 8.270 nan 0.000 0.442 13 K N -1.865 118.534 120.400 -0.002 0.000 2.474 13 K HA 0.116 4.436 4.320 0.000 0.000 0.202 13 K C 0.132 176.731 176.600 -0.002 0.000 1.248 13 K CA 0.626 56.912 56.287 -0.002 0.000 0.946 13 K CB 1.042 33.541 32.500 -0.002 0.000 1.102 13 K HN 0.303 nan 8.250 nan 0.000 0.541 14 G N 1.711 110.510 108.800 -0.002 0.000 2.828 14 G HA2 -0.217 3.743 3.960 0.000 0.000 0.463 14 G HA3 -0.217 3.743 3.960 0.000 0.000 0.463 14 G C -0.994 173.904 174.900 -0.003 0.000 1.394 14 G CA -0.609 44.490 45.100 -0.003 0.000 0.862 14 G HN 0.111 nan 8.290 nan 0.000 0.540 15 R N 0.470 120.968 120.500 -0.003 0.000 2.637 15 R HA 0.543 4.883 4.340 0.000 0.000 0.269 15 R C 0.679 176.977 176.300 -0.004 0.000 1.089 15 R CA -0.514 55.584 56.100 -0.004 0.000 1.177 15 R CB 0.584 30.881 30.300 -0.004 0.000 1.091 15 R HN 0.814 nan 8.270 nan 0.000 0.540 16 E N 1.582 121.779 120.200 -0.004 0.000 2.129 16 E HA 0.146 4.496 4.350 0.000 0.000 0.268 16 E C -0.699 175.898 176.600 -0.005 0.000 0.900 16 E CA -0.642 55.755 56.400 -0.004 0.000 0.755 16 E CB 0.846 30.543 29.700 -0.004 0.000 1.117 16 E HN 0.051 nan 8.360 nan 0.000 0.410 17 K N 2.797 123.194 120.400 -0.005 0.000 2.202 17 K HA 0.242 4.562 4.320 0.000 0.000 0.264 17 K C -0.731 175.865 176.600 -0.007 0.000 1.010 17 K CA -0.433 55.850 56.287 -0.007 0.000 0.940 17 K CB 1.382 33.878 32.500 -0.007 0.000 0.983 17 K HN 0.458 nan 8.250 nan 0.000 0.475 18 V N 2.579 122.488 119.914 -0.008 0.000 2.384 18 V HA 0.421 4.541 4.120 0.000 0.000 0.287 18 V C -0.113 175.975 176.094 -0.010 0.000 1.020 18 V CA -1.260 61.034 62.300 -0.009 0.000 0.850 18 V CB 0.876 32.694 31.823 -0.009 0.000 0.987 18 V HN 0.667 nan 8.190 nan 0.000 0.436 19 R N 3.002 123.496 120.500 -0.010 0.000 2.343 19 R HA 0.405 4.745 4.340 0.000 0.000 0.326 19 R C -0.200 176.092 176.300 -0.013 0.000 1.055 19 R CA -0.208 55.885 56.100 -0.011 0.000 0.961 19 R CB 0.483 30.777 30.300 -0.009 0.000 0.978 19 R HN 0.595 nan 8.270 nan 0.000 0.443 20 K N 2.913 123.303 120.400 -0.016 0.000 2.213 20 K HA 0.182 4.502 4.320 0.000 0.000 0.270 20 K C -0.709 175.878 176.600 -0.023 0.000 1.002 20 K CA -1.000 55.276 56.287 -0.019 0.000 0.868 20 K CB 1.372 33.859 32.500 -0.021 0.000 1.093 20 K HN 0.286 nan 8.250 nan 0.000 0.454 21 K N 1.629 122.015 120.400 -0.023 0.000 2.130 21 K HA 0.175 4.495 4.320 0.000 0.000 0.268 21 K C -0.124 176.455 176.600 -0.035 0.000 0.983 21 K CA -0.225 56.047 56.287 -0.024 0.000 0.893 21 K CB 1.393 33.883 32.500 -0.017 0.000 1.066 21 K HN 0.550 nan 8.250 nan 0.000 0.450 22 S N 2.677 118.351 115.700 -0.043 0.000 2.661 22 S HA 0.298 4.768 4.470 0.000 0.000 0.265 22 S C 0.178 174.737 174.600 -0.069 0.000 1.225 22 S CA -0.049 58.114 58.200 -0.061 0.000 0.986 22 S CB 0.560 63.719 63.200 -0.069 0.000 1.008 22 S HN 0.605 nan 8.310 nan 0.000 0.565 23 K N -0.116 120.225 120.400 -0.099 0.000 2.564 23 K HA 0.413 4.733 4.320 0.000 0.000 0.201 23 K C -1.350 175.139 176.600 -0.185 0.000 1.086 23 K CA -0.036 56.181 56.287 -0.116 0.000 1.062 23 K CB 1.045 33.474 32.500 -0.119 0.000 0.849 23 K HN 0.392 nan 8.250 nan 0.000 0.529 24 V N 1.186 120.992 119.914 -0.179 0.000 2.850 24 V HA 0.200 4.320 4.120 0.000 0.000 0.284 24 V C -2.676 173.338 176.094 -0.133 0.000 0.940 24 V CA -1.145 61.003 62.300 -0.253 0.000 1.131 24 V CB 0.897 32.539 31.823 -0.301 0.000 1.024 24 V HN -0.013 nan 8.190 nan 0.000 0.513 25 P HA 0.193 nan 4.420 nan 0.000 0.238 25 P C 1.007 178.179 177.300 -0.213 0.000 1.714 25 P CA 0.223 63.186 63.100 -0.228 0.000 0.908 25 P CB -0.000 31.458 31.700 -0.403 0.000 1.893 26 A N 0.654 123.486 122.820 0.021 0.000 2.558 26 A HA -0.066 4.254 4.320 0.000 0.000 0.235 26 A C 1.710 179.265 177.584 -0.048 0.000 1.677 26 A CA -0.021 52.041 52.037 0.042 0.000 1.531 26 A CB -1.677 17.386 19.000 0.103 0.000 0.841 26 A HN 0.384 nan 8.150 nan 0.000 0.631 27 L N 0.190 121.330 121.223 -0.139 0.000 2.331 27 L HA -0.364 3.976 4.340 0.000 0.000 0.245 27 L C 2.116 178.958 176.870 -0.046 0.000 1.126 27 L CA 2.646 57.426 54.840 -0.100 0.000 0.834 27 L CB -0.266 41.779 42.059 -0.024 0.000 0.982 27 L HN 0.488 nan 8.230 nan 0.000 0.432 28 K N 0.156 120.546 120.400 -0.016 0.000 2.699 28 K HA -0.082 4.238 4.320 0.000 0.000 0.197 28 K C 1.307 177.888 176.600 -0.032 0.000 1.017 28 K CA 0.673 56.953 56.287 -0.012 0.000 1.006 28 K CB -0.977 31.526 32.500 0.005 0.000 0.819 28 K HN 0.823 nan 8.250 nan 0.000 0.493 29 G N 0.794 109.564 108.800 -0.049 0.000 2.216 29 G HA2 -0.408 3.552 3.960 0.000 0.000 0.269 29 G HA3 -0.408 3.552 3.960 0.000 0.000 0.269 29 G C 0.442 175.288 174.900 -0.090 0.000 0.981 29 G CA 0.736 45.793 45.100 -0.072 0.000 0.658 29 G HN 0.618 nan 8.290 nan 0.000 0.539 30 A N 0.989 123.767 122.820 -0.070 0.000 2.644 30 A HA 0.387 4.707 4.320 0.000 0.000 0.230 30 A C 0.582 178.051 177.584 -0.192 0.000 1.080 30 A CA 0.663 52.647 52.037 -0.088 0.000 0.773 30 A CB 0.083 19.065 19.000 -0.030 0.000 1.007 30 A HN 0.313 nan 8.150 nan 0.000 0.512 31 P HA -0.146 nan 4.420 nan 0.000 0.206 31 P C 0.154 176.964 177.300 -0.817 0.000 1.142 31 P CA 1.570 64.194 63.100 -0.793 0.000 0.946 31 P CB -0.185 30.942 31.700 -0.955 0.000 0.777 32 F N -2.786 117.184 119.950 0.034 0.000 2.593 32 F HA 0.712 5.239 4.527 0.000 0.000 0.320 32 F C 0.613 176.453 175.800 0.066 0.000 1.060 32 F CA -1.345 56.690 58.000 0.058 0.000 0.940 32 F CB 1.185 40.219 39.000 0.056 0.000 1.268 32 F HN -0.345 nan 8.300 nan 0.000 0.475 33 R N 0.940 121.600 120.500 0.265 0.000 2.621 33 R HA 0.444 4.784 4.340 0.000 0.000 0.292 33 R C -0.933 175.460 176.300 0.155 0.000 0.969 33 R CA -1.013 55.189 56.100 0.170 0.000 0.887 33 R CB 1.716 32.078 30.300 0.105 0.000 1.180 33 R HN 0.797 nan 8.270 nan 0.000 0.450 34 R N 1.209 121.785 120.500 0.126 0.000 2.490 34 R HA 0.630 4.970 4.340 0.000 0.000 0.280 34 R C -0.685 175.625 176.300 0.016 0.000 1.077 34 R CA -0.095 56.056 56.100 0.085 0.000 1.065 34 R CB 0.964 31.280 30.300 0.027 0.000 1.003 34 R HN 0.672 nan 8.270 nan 0.000 0.470 35 G N 3.280 112.073 108.800 -0.012 0.000 2.618 35 G HA2 0.365 4.325 3.960 0.000 0.000 0.280 35 G HA3 0.365 4.325 3.960 0.000 0.000 0.280 35 G C -0.976 173.888 174.900 -0.061 0.000 1.458 35 G CA -0.706 44.374 45.100 -0.033 0.000 1.224 35 G HN 0.530 nan 8.290 nan 0.000 0.576 36 V N 0.786 120.651 119.914 -0.082 0.000 2.740 36 V HA 0.323 4.443 4.120 0.000 0.000 0.303 36 V C 1.031 177.058 176.094 -0.111 0.000 1.054 36 V CA -0.795 61.446 62.300 -0.099 0.000 1.106 36 V CB -0.011 31.748 31.823 -0.107 0.000 0.957 36 V HN 0.865 nan 8.190 nan 0.000 0.486 37 C N 3.173 122.399 119.300 -0.123 0.000 2.380 37 C HA 0.851 5.311 4.460 0.000 0.000 0.393 37 C C 1.361 176.250 174.990 -0.167 0.000 1.284 37 C CA 0.047 58.998 59.018 -0.111 0.000 2.033 37 C CB 0.934 28.633 27.740 -0.068 0.000 2.165 37 C HN 0.992 nan 8.230 nan 0.000 0.540 38 T N -0.440 114.044 114.554 -0.116 0.000 3.216 38 T HA 0.198 4.548 4.350 0.000 0.000 0.167 38 T C -0.151 174.519 174.700 -0.051 0.000 0.905 38 T CA 0.081 62.114 62.100 -0.111 0.000 1.042 38 T CB -0.378 68.442 68.868 -0.081 0.000 1.787 38 T HN 0.488 nan 8.240 nan 0.000 0.355 39 V N 3.485 123.378 119.914 -0.036 0.000 2.259 39 V HA 0.336 4.456 4.120 0.000 0.000 0.267 39 V C 0.480 176.557 176.094 -0.029 0.000 1.051 39 V CA -0.687 61.602 62.300 -0.017 0.000 0.830 39 V CB 0.765 32.581 31.823 -0.011 0.000 1.080 39 V HN 0.401 nan 8.190 nan 0.000 0.467 40 V N 5.196 125.095 119.914 -0.026 0.000 2.942 40 V HA -0.034 4.086 4.120 0.000 0.000 0.329 40 V C 1.788 177.847 176.094 -0.058 0.000 1.467 40 V CA 0.729 62.992 62.300 -0.061 0.000 1.555 40 V CB -1.536 30.263 31.823 -0.040 0.000 1.204 40 V HN 0.804 nan 8.190 nan 0.000 0.439 41 R N 0.722 121.195 120.500 -0.046 0.000 1.419 41 R HA 0.138 4.478 4.340 0.000 0.000 0.062 41 R C 0.302 176.576 176.300 -0.043 0.000 0.448 41 R CA 0.816 56.898 56.100 -0.029 0.000 2.080 41 R CB 0.139 30.428 30.300 -0.019 0.000 0.473 41 R HN 0.436 nan 8.270 nan 0.000 0.770 42 T N -0.476 114.059 114.554 -0.032 0.000 3.714 42 T HA 0.339 4.689 4.350 0.000 0.000 0.443 42 T C -1.712 172.983 174.700 -0.007 0.000 1.427 42 T CA -0.400 61.683 62.100 -0.029 0.000 1.098 42 T CB 0.383 69.242 68.868 -0.016 0.000 1.430 42 T HN 0.277 nan 8.240 nan 0.000 0.447 43 V N 2.739 122.654 119.914 0.002 0.000 3.076 43 V HA 0.917 5.037 4.120 0.000 0.000 0.311 43 V C -1.064 175.050 176.094 0.033 0.000 1.461 43 V CA -0.067 62.244 62.300 0.019 0.000 1.029 43 V CB 2.429 34.265 31.823 0.022 0.000 1.061 43 V HN 1.114 nan 8.190 nan 0.000 0.474 44 T N 0.617 115.193 114.554 0.037 0.000 2.847 44 T HA 0.743 5.093 4.350 0.000 0.000 0.291 44 T C -2.770 171.954 174.700 0.040 0.000 0.998 44 T CA -1.358 60.763 62.100 0.035 0.000 0.967 44 T CB 1.445 70.329 68.868 0.026 0.000 0.954 44 T HN 0.447 nan 8.240 nan 0.000 0.441 45 P HA 0.450 nan 4.420 nan 0.000 0.286 45 P C -0.030 177.288 177.300 0.031 0.000 1.293 45 P CA -0.669 62.456 63.100 0.042 0.000 0.770 45 P CB 0.693 32.420 31.700 0.045 0.000 1.206 46 K N -1.283 119.133 120.400 0.026 0.000 1.908 46 K HA 0.399 4.719 4.320 0.000 0.000 0.286 46 K C 1.459 178.070 176.600 0.017 0.000 0.951 46 K CA -0.623 55.676 56.287 0.021 0.000 0.966 46 K CB -0.557 31.954 32.500 0.019 0.000 3.230 46 K HN -0.149 nan 8.250 nan 0.000 1.118 47 K N 0.778 121.187 120.400 0.014 0.000 2.013 47 K HA -0.111 4.209 4.320 0.000 0.000 0.225 47 K C -0.972 175.635 176.600 0.012 0.000 1.056 47 K CA 2.484 58.778 56.287 0.012 0.000 0.971 47 K CB -1.404 31.102 32.500 0.010 0.000 0.731 47 K HN 0.576 nan 8.250 nan 0.000 0.450 48 P HA 0.164 nan 4.420 nan 0.000 0.258 48 P C -1.047 176.261 177.300 0.014 0.000 1.416 48 P CA 0.116 63.223 63.100 0.011 0.000 0.927 48 P CB 0.329 32.034 31.700 0.009 0.000 1.444 49 N N -0.610 118.100 118.700 0.016 0.000 2.229 49 N HA 0.461 5.201 4.740 0.000 0.000 0.298 49 N C -1.407 174.116 175.510 0.021 0.000 1.114 49 N CA -0.413 52.649 53.050 0.020 0.000 0.776 49 N CB 1.754 40.255 38.487 0.023 0.000 1.501 49 N HN -0.255 nan 8.380 nan 0.000 0.474 50 S N 0.697 116.410 115.700 0.023 0.000 2.575 50 S HA 0.870 5.340 4.470 0.000 0.000 0.278 50 S C -1.466 173.151 174.600 0.027 0.000 1.139 50 S CA -0.247 57.967 58.200 0.024 0.000 0.954 50 S CB 1.316 64.528 63.200 0.019 0.000 1.054 50 S HN 0.813 nan 8.310 nan 0.000 0.483 51 A N 3.312 126.151 122.820 0.031 0.000 2.428 51 A HA 0.618 4.938 4.320 0.000 0.000 0.304 51 A C -2.291 175.313 177.584 0.033 0.000 1.085 51 A CA -0.728 51.328 52.037 0.032 0.000 0.605 51 A CB 0.364 19.387 19.000 0.038 0.000 1.393 51 A HN 0.718 nan 8.150 nan 0.000 0.541 52 L N 0.986 122.227 121.223 0.029 0.000 2.283 52 L HA 0.578 4.918 4.340 0.000 0.000 0.281 52 L C 0.209 177.090 176.870 0.018 0.000 1.033 52 L CA -0.192 54.660 54.840 0.021 0.000 0.848 52 L CB 1.105 43.172 42.059 0.014 0.000 1.226 52 L HN 0.633 nan 8.230 nan 0.000 0.429 53 R N 1.933 122.445 120.500 0.020 0.000 2.346 53 R HA 0.290 4.630 4.340 0.000 0.000 0.311 53 R C -0.293 175.953 176.300 -0.091 0.000 0.983 53 R CA -0.643 55.467 56.100 0.016 0.000 0.880 53 R CB 1.063 31.423 30.300 0.100 0.000 1.100 53 R HN 0.223 nan 8.270 nan 0.000 0.453 54 K N 2.847 123.090 120.400 -0.262 0.000 2.307 54 K HA 0.147 4.467 4.320 0.000 0.000 0.240 54 K C -0.357 175.938 176.600 -0.508 0.000 1.214 54 K CA -0.221 55.850 56.287 -0.361 0.000 1.149 54 K CB 0.224 32.517 32.500 -0.345 0.000 1.668 54 K HN 0.315 nan 8.250 nan 0.000 0.314 55 V N 1.105 120.872 119.914 -0.245 0.000 3.747 55 V HA 0.281 4.401 4.120 0.000 0.000 0.299 55 V C 0.571 176.570 176.094 -0.157 0.000 1.103 55 V CA 0.164 62.386 62.300 -0.130 0.000 1.154 55 V CB 0.899 32.705 31.823 -0.028 0.000 1.127 55 V HN 0.714 nan 8.190 nan 0.000 0.482 56 A N 0.827 123.599 122.820 -0.079 0.000 2.597 56 A HA 0.687 5.007 4.320 0.000 0.000 0.292 56 A C -0.989 176.568 177.584 -0.045 0.000 1.057 56 A CA -0.748 51.238 52.037 -0.084 0.000 0.674 56 A CB 1.510 20.445 19.000 -0.109 0.000 1.278 56 A HN 0.632 nan 8.150 nan 0.000 0.416 57 K N 0.308 120.677 120.400 -0.051 0.000 2.259 57 K HA 0.795 5.115 4.320 0.000 0.000 0.249 57 K C -1.477 175.087 176.600 -0.060 0.000 0.942 57 K CA -0.590 55.669 56.287 -0.046 0.000 0.816 57 K CB 2.174 34.651 32.500 -0.039 0.000 1.155 57 K HN 0.604 nan 8.250 nan 0.000 0.428 58 V N 2.086 121.961 119.914 -0.066 0.000 2.932 58 V HA 0.458 4.578 4.120 0.000 0.000 0.307 58 V C -0.840 175.215 176.094 -0.065 0.000 1.147 58 V CA -1.069 61.188 62.300 -0.071 0.000 0.951 58 V CB 1.940 33.719 31.823 -0.074 0.000 1.031 58 V HN 0.724 nan 8.190 nan 0.000 0.426 59 R N 2.672 123.134 120.500 -0.064 0.000 2.393 59 R HA 0.613 4.953 4.340 0.000 0.000 0.310 59 R C -1.211 175.070 176.300 -0.031 0.000 0.968 59 R CA -0.654 55.420 56.100 -0.043 0.000 0.867 59 R CB 1.193 31.462 30.300 -0.051 0.000 1.124 59 R HN 0.530 nan 8.270 nan 0.000 0.450 60 L N 2.109 123.333 121.223 0.001 0.000 2.469 60 L HA 0.246 4.586 4.340 0.000 0.000 0.253 60 L C 1.777 178.659 176.870 0.021 0.000 1.143 60 L CA 0.343 55.192 54.840 0.014 0.000 0.804 60 L CB 1.344 43.431 42.059 0.047 0.000 1.214 60 L HN 0.820 nan 8.230 nan 0.000 0.476 61 T N -1.832 112.738 114.554 0.026 0.000 2.708 61 T HA -0.145 4.205 4.350 0.000 0.000 0.266 61 T C 1.555 176.290 174.700 0.058 0.000 1.037 61 T CA 1.448 63.567 62.100 0.031 0.000 1.146 61 T CB -0.498 68.390 68.868 0.034 0.000 0.865 61 T HN 0.659 nan 8.240 nan 0.000 0.435 62 S N 1.307 117.059 115.700 0.087 0.000 2.626 62 S HA 0.256 4.726 4.470 0.000 0.000 0.245 62 S C 1.862 176.584 174.600 0.202 0.000 0.973 62 S CA 0.381 58.663 58.200 0.137 0.000 0.959 62 S CB -1.209 62.069 63.200 0.132 0.000 0.762 62 S HN 1.116 nan 8.310 nan 0.000 0.539 63 G N -0.656 108.214 108.800 0.117 0.000 2.143 63 G HA2 -0.292 3.668 3.960 0.000 0.000 0.249 63 G HA3 -0.292 3.668 3.960 0.000 0.000 0.249 63 G C -0.177 174.728 174.900 0.008 0.000 0.981 63 G CA 0.297 45.424 45.100 0.045 0.000 0.665 63 G HN 0.595 nan 8.290 nan 0.000 0.528 64 Y N 0.155 120.443 120.300 -0.021 0.000 2.446 64 Y HA 0.560 5.110 4.550 0.000 0.000 0.338 64 Y C 0.166 176.034 175.900 -0.053 0.000 1.055 64 Y CA -0.796 57.287 58.100 -0.027 0.000 1.101 64 Y CB 1.793 40.242 38.460 -0.017 0.000 1.221 64 Y HN 0.159 nan 8.280 nan 0.000 0.460 65 E N 2.270 122.539 120.200 0.114 0.000 3.037 65 E HA 0.424 4.774 4.350 0.000 0.000 0.220 65 E C -0.954 175.659 176.600 0.022 0.000 1.142 65 E CA -0.340 56.073 56.400 0.022 0.000 0.888 65 E CB 0.652 30.340 29.700 -0.020 0.000 1.329 65 E HN 0.391 nan 8.360 nan 0.000 0.409 66 V N -2.156 117.746 119.914 -0.020 0.000 3.149 66 V HA 0.744 4.864 4.120 0.000 0.000 0.310 66 V C -0.301 175.733 176.094 -0.100 0.000 1.353 66 V CA -0.932 61.337 62.300 -0.052 0.000 1.040 66 V CB 2.039 33.812 31.823 -0.085 0.000 1.136 66 V HN 0.192 nan 8.190 nan 0.000 0.477 67 T N 0.446 114.938 114.554 -0.104 0.000 3.089 67 T HA 0.777 5.127 4.350 0.000 0.000 0.340 67 T C -0.249 174.473 174.700 0.037 0.000 1.008 67 T CA 0.478 62.568 62.100 -0.016 0.000 1.096 67 T CB 0.122 69.009 68.868 0.032 0.000 1.024 67 T HN 1.388 nan 8.240 nan 0.000 0.477 68 A N 3.736 126.572 122.820 0.027 0.000 2.621 68 A HA 0.890 5.210 4.320 0.000 0.000 0.267 68 A C -0.936 176.748 177.584 0.167 0.000 1.506 68 A CA -0.619 51.479 52.037 0.102 0.000 0.873 68 A CB 0.553 19.589 19.000 0.059 0.000 1.577 68 A HN 0.943 nan 8.150 nan 0.000 0.536 69 Y N -1.454 118.842 120.300 -0.008 0.000 2.436 69 Y HA 0.530 5.080 4.550 0.000 0.000 0.327 69 Y C -1.583 174.249 175.900 -0.114 0.000 1.138 69 Y CA -0.903 57.148 58.100 -0.082 0.000 1.042 69 Y CB 1.086 39.463 38.460 -0.139 0.000 1.302 69 Y HN 0.509 nan 8.280 nan 0.000 0.439 70 I N 8.600 128.898 120.570 -0.455 0.000 2.301 70 I HA 0.355 4.525 4.170 0.000 0.000 0.292 70 I C -2.197 173.786 176.117 -0.224 0.000 1.046 70 I CA -1.884 59.260 61.300 -0.259 0.000 1.282 70 I CB 0.533 38.367 38.000 -0.277 0.000 1.409 70 I HN 0.368 nan 8.210 nan 0.000 0.484 71 P HA 0.344 nan 4.420 nan 0.000 0.274 71 P C 0.331 177.846 177.300 0.358 0.000 1.231 71 P CA 0.322 63.693 63.100 0.451 0.000 0.790 71 P CB 1.095 33.057 31.700 0.437 0.000 0.951 72 G N 1.454 110.444 108.800 0.316 0.000 2.728 72 G HA2 -0.205 3.755 3.960 0.000 0.000 0.294 72 G HA3 -0.205 3.755 3.960 0.000 0.000 0.294 72 G C 0.371 175.263 174.900 -0.014 0.000 1.342 72 G CA 0.183 45.281 45.100 -0.003 0.000 0.866 72 G HN 0.457 nan 8.290 nan 0.000 0.534 73 E N -0.155 119.999 120.200 -0.077 0.000 2.021 73 E HA 0.301 4.651 4.350 0.000 0.000 0.191 73 E C 1.973 178.566 176.600 -0.010 0.000 0.971 73 E CA 0.922 57.297 56.400 -0.042 0.000 0.825 73 E CB -0.300 29.361 29.700 -0.064 0.000 0.788 73 E HN 1.001 nan 8.360 nan 0.000 0.460 74 G N 1.349 110.136 108.800 -0.021 0.000 2.448 74 G HA2 0.114 4.074 3.960 0.000 0.000 0.309 74 G HA3 0.114 4.074 3.960 0.000 0.000 0.309 74 G C -0.392 174.517 174.900 0.016 0.000 1.027 74 G CA -0.212 44.872 45.100 -0.026 0.000 1.104 74 G HN 0.291 nan 8.290 nan 0.000 0.428 75 H N 1.341 120.398 119.070 -0.021 0.000 2.580 75 H HA 0.430 4.986 4.556 0.000 0.000 0.324 75 H C -0.177 175.147 175.328 -0.008 0.000 1.436 75 H CA -0.294 55.746 56.048 -0.014 0.000 1.464 75 H CB 1.656 31.399 29.762 -0.031 0.000 1.752 75 H HN 0.498 nan 8.280 nan 0.000 0.726 76 N N 0.711 119.545 118.700 0.222 0.000 2.528 76 N HA 0.136 4.876 4.740 0.000 0.000 0.266 76 N C -1.415 174.238 175.510 0.238 0.000 1.528 76 N CA -0.213 52.886 53.050 0.081 0.000 0.959 76 N CB 0.162 38.663 38.487 0.023 0.000 1.430 76 N HN 0.314 nan 8.380 nan 0.000 0.511 77 L N 0.671 122.178 121.223 0.473 0.000 2.334 77 L HA 0.456 4.796 4.340 0.000 0.000 0.273 77 L C 0.609 177.574 176.870 0.157 0.000 1.013 77 L CA -0.539 54.419 54.840 0.195 0.000 0.816 77 L CB 2.305 44.394 42.059 0.050 0.000 1.278 77 L HN 0.149 nan 8.230 nan 0.000 0.431 78 Q N 0.597 120.453 119.800 0.093 0.000 2.965 78 Q HA 0.174 4.514 4.340 0.000 0.000 0.217 78 Q C 0.299 176.350 176.000 0.085 0.000 1.113 78 Q CA -0.204 55.652 55.803 0.089 0.000 0.373 78 Q CB 0.738 29.526 28.738 0.083 0.000 5.238 78 Q HN 0.658 nan 8.270 nan 0.000 0.337 79 E N -1.273 119.003 120.200 0.126 0.000 2.603 79 E HA 0.065 4.415 4.350 0.000 0.000 0.224 79 E C -0.507 176.206 176.600 0.188 0.000 0.896 79 E CA 0.163 56.673 56.400 0.184 0.000 1.224 79 E CB 0.783 30.644 29.700 0.267 0.000 1.206 79 E HN 0.328 nan 8.360 nan 0.000 0.576 80 H N -1.121 117.947 119.070 -0.002 0.000 3.186 80 H HA 0.288 4.844 4.556 0.000 0.000 0.219 80 H C -0.535 174.787 175.328 -0.011 0.000 1.393 80 H CA -0.063 55.979 56.048 -0.009 0.000 1.183 80 H CB 0.891 30.648 29.762 -0.009 0.000 2.346 80 H HN -0.053 nan 8.280 nan 0.000 0.535 81 S N -0.413 115.313 115.700 0.043 0.000 2.559 81 S HA 0.162 4.632 4.470 0.000 0.000 0.226 81 S C -0.059 174.553 174.600 0.020 0.000 1.000 81 S CA -0.023 58.205 58.200 0.047 0.000 0.948 81 S CB 0.692 63.926 63.200 0.056 0.000 0.870 81 S HN 0.208 nan 8.310 nan 0.000 0.497 82 V N 0.844 120.742 119.914 -0.027 0.000 3.683 82 V HA -0.147 3.973 4.120 0.000 0.000 0.493 82 V C -0.104 175.970 176.094 -0.034 0.000 0.682 82 V CA -0.083 62.158 62.300 -0.098 0.000 2.008 82 V CB -1.897 29.831 31.823 -0.158 0.000 2.427 82 V HN 0.322 nan 8.190 nan 0.000 0.505 83 V N 5.551 125.461 119.914 -0.006 0.000 3.156 83 V HA 0.927 5.047 4.120 0.000 0.000 0.310 83 V C -1.042 175.226 176.094 0.289 0.000 1.234 83 V CA -0.997 61.405 62.300 0.169 0.000 1.065 83 V CB 2.378 34.250 31.823 0.082 0.000 1.088 83 V HN 0.903 nan 8.190 nan 0.000 0.451 84 L N 2.461 123.849 121.223 0.275 0.000 2.376 84 L HA 0.613 4.953 4.340 0.000 0.000 0.275 84 L C -0.442 176.524 176.870 0.159 0.000 0.987 84 L CA 0.217 55.189 54.840 0.219 0.000 0.828 84 L CB 1.294 43.422 42.059 0.115 0.000 1.249 84 L HN 0.600 nan 8.230 nan 0.000 0.409 85 I N 3.866 124.543 120.570 0.178 0.000 2.834 85 I HA 0.345 4.515 4.170 0.000 0.000 0.305 85 I C 0.920 177.235 176.117 0.329 0.000 1.008 85 I CA 0.048 61.469 61.300 0.201 0.000 1.273 85 I CB 1.364 39.429 38.000 0.110 0.000 1.432 85 I HN 0.849 nan 8.210 nan 0.000 0.557 86 R N 2.777 123.496 120.500 0.365 0.000 2.663 86 R HA 0.328 4.668 4.340 0.000 0.000 0.199 86 R C 0.087 176.510 176.300 0.205 0.000 0.870 86 R CA 0.616 56.944 56.100 0.380 0.000 1.040 86 R CB 0.548 31.034 30.300 0.311 0.000 1.524 86 R HN 0.823 nan 8.270 nan 0.000 0.643 87 G N -0.530 108.396 108.800 0.211 0.000 2.879 87 G HA2 0.332 4.292 3.960 0.000 0.000 0.686 87 G HA3 0.332 4.292 3.960 0.000 0.000 0.686 87 G C 0.022 174.826 174.900 -0.160 0.000 1.115 87 G CA -0.324 44.721 45.100 -0.091 0.000 0.770 87 G HN 1.158 nan 8.290 nan 0.000 0.601 88 G N 1.591 110.254 108.800 -0.229 0.000 3.220 88 G HA2 0.495 4.455 3.960 0.000 0.000 0.636 88 G HA3 0.495 4.455 3.960 0.000 0.000 0.636 88 G C 0.122 174.975 174.900 -0.079 0.000 1.226 88 G CA 0.533 45.487 45.100 -0.244 0.000 1.177 88 G HN 1.921 nan 8.290 nan 0.000 0.527 89 R N 0.186 120.644 120.500 -0.069 0.000 2.828 89 R HA 0.728 5.068 4.340 0.000 0.000 0.270 89 R C 0.002 176.330 176.300 0.048 0.000 1.244 89 R CA 0.147 56.252 56.100 0.009 0.000 1.143 89 R CB 0.782 31.064 30.300 -0.030 0.000 1.128 89 R HN 1.332 nan 8.270 nan 0.000 0.587 90 V N -2.404 117.513 119.914 0.006 0.000 2.568 90 V HA 0.245 4.365 4.120 0.000 0.000 0.276 90 V C 0.774 176.850 176.094 -0.029 0.000 1.002 90 V CA -1.044 61.224 62.300 -0.053 0.000 0.879 90 V CB 1.314 33.016 31.823 -0.202 0.000 1.040 90 V HN 0.914 nan 8.190 nan 0.000 0.457 91 K N 1.381 121.768 120.400 -0.021 0.000 2.277 91 K HA -0.265 4.055 4.320 0.000 0.000 0.206 91 K C 1.390 177.992 176.600 0.003 0.000 1.044 91 K CA 2.613 58.895 56.287 -0.008 0.000 0.932 91 K CB 0.105 32.600 32.500 -0.010 0.000 0.726 91 K HN 0.859 nan 8.250 nan 0.000 0.473 92 D N -0.282 120.120 120.400 0.003 0.000 2.162 92 D HA -0.001 4.639 4.640 0.000 0.000 0.203 92 D C 0.079 176.398 176.300 0.031 0.000 0.967 92 D CA 0.843 54.854 54.000 0.018 0.000 0.840 92 D CB 0.203 41.018 40.800 0.025 0.000 0.972 92 D HN 0.210 nan 8.370 nan 0.000 0.482 93 L N -0.866 120.381 121.223 0.040 0.000 2.345 93 L HA 0.592 4.932 4.340 0.000 0.000 0.274 93 L C -2.766 174.135 176.870 0.050 0.000 0.999 93 L CA -2.076 52.795 54.840 0.053 0.000 0.849 93 L CB 2.075 44.182 42.059 0.079 0.000 1.220 93 L HN -0.343 nan 8.230 nan 0.000 0.422 94 P HA 0.407 nan 4.420 nan 0.000 0.277 94 P C 0.850 178.181 177.300 0.053 0.000 1.271 94 P CA 0.417 63.541 63.100 0.041 0.000 0.795 94 P CB 1.061 32.780 31.700 0.031 0.000 1.101 95 G N -0.449 108.384 108.800 0.056 0.000 2.591 95 G HA2 -0.266 3.694 3.960 0.000 0.000 0.298 95 G HA3 -0.266 3.694 3.960 0.000 0.000 0.298 95 G C -0.528 174.433 174.900 0.102 0.000 1.195 95 G CA 0.285 45.432 45.100 0.078 0.000 0.989 95 G HN 0.955 nan 8.290 nan 0.000 0.551 96 V N -0.358 119.633 119.914 0.128 0.000 5.406 96 V HA -0.228 3.892 4.120 0.000 0.000 0.332 96 V C 1.481 177.689 176.094 0.190 0.000 0.696 96 V CA 2.348 64.746 62.300 0.164 0.000 1.250 96 V CB -1.175 30.730 31.823 0.137 0.000 1.476 96 V HN 1.049 nan 8.190 nan 0.000 0.451 97 R N 1.623 122.324 120.500 0.335 0.000 2.287 97 R HA 0.255 4.595 4.340 0.000 0.000 0.197 97 R C -0.043 176.340 176.300 0.138 0.000 0.900 97 R CA 0.671 56.888 56.100 0.194 0.000 1.052 97 R CB 0.617 30.974 30.300 0.096 0.000 1.117 97 R HN 0.730 nan 8.270 nan 0.000 0.568 98 Y N -0.232 120.133 120.300 0.110 0.000 2.536 98 Y HA 0.475 5.025 4.550 0.000 0.000 0.347 98 Y C 0.506 176.572 175.900 0.277 0.000 1.000 98 Y CA -2.021 56.166 58.100 0.144 0.000 1.051 98 Y CB 0.230 38.747 38.460 0.096 0.000 1.259 98 Y HN -0.134 nan 8.280 nan 0.000 0.468 99 H N 0.460 119.667 119.070 0.229 0.000 2.490 99 H HA 0.567 5.123 4.556 0.000 0.000 0.354 99 H C -0.546 174.898 175.328 0.192 0.000 1.365 99 H CA -0.840 55.329 56.048 0.201 0.000 1.413 99 H CB 0.647 30.487 29.762 0.130 0.000 1.631 99 H HN 0.528 nan 8.280 nan 0.000 0.607 100 I N -0.211 120.525 120.570 0.276 0.000 2.707 100 I HA 0.146 4.316 4.170 0.000 0.000 0.309 100 I C -0.307 175.900 176.117 0.150 0.000 1.001 100 I CA -0.695 60.711 61.300 0.176 0.000 1.129 100 I CB 1.583 39.646 38.000 0.105 0.000 1.308 100 I HN 0.163 nan 8.210 nan 0.000 0.466 101 V N 5.168 125.131 119.914 0.081 0.000 2.338 101 V HA 0.229 4.349 4.120 0.000 0.000 0.255 101 V C 0.858 176.958 176.094 0.010 0.000 1.082 101 V CA -0.648 61.654 62.300 0.004 0.000 0.951 101 V CB -0.552 31.199 31.823 -0.119 0.000 1.102 101 V HN 0.528 nan 8.190 nan 0.000 0.489 102 R N 3.686 124.218 120.500 0.053 0.000 4.045 102 R HA 0.198 4.538 4.340 0.000 0.000 0.174 102 R C 1.051 177.378 176.300 0.045 0.000 1.805 102 R CA 0.606 56.754 56.100 0.081 0.000 1.368 102 R CB -0.143 30.259 30.300 0.170 0.000 1.362 102 R HN 0.933 nan 8.270 nan 0.000 0.777 103 G N -0.267 108.526 108.800 -0.011 0.000 3.791 103 G HA2 0.035 3.995 3.960 0.000 0.000 0.176 103 G HA3 0.035 3.995 3.960 0.000 0.000 0.176 103 G C -0.249 174.593 174.900 -0.096 0.000 1.298 103 G CA -0.130 44.938 45.100 -0.053 0.000 0.928 103 G HN 0.165 nan 8.290 nan 0.000 0.546 104 V N 0.286 120.081 119.914 -0.198 0.000 2.850 104 V HA 0.746 4.866 4.120 0.000 0.000 0.315 104 V C 0.491 176.417 176.094 -0.279 0.000 1.064 104 V CA -0.688 61.411 62.300 -0.334 0.000 0.979 104 V CB 0.502 31.951 31.823 -0.623 0.000 1.039 104 V HN 0.694 nan 8.190 nan 0.000 0.452 105 Y N 0.163 120.456 120.300 -0.011 0.000 2.910 105 Y HA -0.363 4.187 4.550 0.000 0.000 0.465 105 Y C 1.399 177.304 175.900 0.009 0.000 1.208 105 Y CA 0.863 58.963 58.100 -0.001 0.000 2.471 105 Y CB -1.343 37.115 38.460 -0.003 0.000 1.242 105 Y HN 0.632 nan 8.280 nan 0.000 0.634 106 D N 0.609 121.143 120.400 0.225 0.000 2.338 106 D HA 0.306 4.946 4.640 0.000 0.000 0.208 106 D C 0.334 176.696 176.300 0.102 0.000 0.997 106 D CA 0.826 54.901 54.000 0.126 0.000 0.880 106 D CB 0.114 40.972 40.800 0.097 0.000 0.980 106 D HN 0.557 nan 8.370 nan 0.000 0.509 107 A N 0.930 123.814 122.820 0.106 0.000 2.395 107 A HA 0.605 4.925 4.320 0.000 0.000 0.286 107 A C 0.654 178.279 177.584 0.067 0.000 1.193 107 A CA -0.273 51.819 52.037 0.092 0.000 0.852 107 A CB -0.120 18.932 19.000 0.088 0.000 1.118 107 A HN 0.199 nan 8.150 nan 0.000 0.524 108 A N 2.866 125.722 122.820 0.060 0.000 2.296 108 A HA 0.675 4.995 4.320 0.000 0.000 0.276 108 A C 1.067 178.679 177.584 0.047 0.000 1.356 108 A CA 0.156 52.217 52.037 0.040 0.000 0.825 108 A CB -0.531 18.489 19.000 0.033 0.000 1.308 108 A HN 1.565 nan 8.150 nan 0.000 0.515 109 G N -1.642 107.182 108.800 0.040 0.000 2.569 109 G HA2 0.453 4.413 3.960 0.000 0.000 0.249 109 G HA3 0.453 4.413 3.960 0.000 0.000 0.249 109 G C -0.032 174.905 174.900 0.062 0.000 1.216 109 G CA -0.236 44.901 45.100 0.061 0.000 0.845 109 G HN 0.852 nan 8.290 nan 0.000 0.568 110 V N 1.825 121.788 119.914 0.081 0.000 2.673 110 V HA 0.030 4.150 4.120 0.000 0.000 0.303 110 V C 0.786 176.884 176.094 0.008 0.000 1.046 110 V CA -0.254 62.066 62.300 0.033 0.000 1.126 110 V CB 0.565 32.377 31.823 -0.019 0.000 0.934 110 V HN 0.533 nan 8.190 nan 0.000 0.487 111 K N 3.731 124.127 120.400 -0.007 0.000 2.412 111 K HA 0.105 4.425 4.320 0.000 0.000 0.281 111 K C 0.429 177.015 176.600 -0.023 0.000 1.027 111 K CA 0.320 56.599 56.287 -0.013 0.000 0.989 111 K CB 0.468 32.957 32.500 -0.019 0.000 0.935 111 K HN 0.937 nan 8.250 nan 0.000 0.475 112 D N 0.980 121.371 120.400 -0.016 0.000 3.801 112 D HA -0.222 4.418 4.640 0.000 0.000 0.209 112 D C -0.161 176.127 176.300 -0.020 0.000 0.969 112 D CA 0.908 54.897 54.000 -0.019 0.000 2.271 112 D CB -0.571 40.213 40.800 -0.027 0.000 1.187 112 D HN 0.596 nan 8.370 nan 0.000 0.487 113 R N 1.787 122.263 120.500 -0.040 0.000 3.958 113 R HA -0.189 4.151 4.340 0.000 0.000 0.186 113 R C 0.914 177.208 176.300 -0.011 0.000 0.520 113 R CA 0.993 57.064 56.100 -0.049 0.000 0.917 113 R CB 0.209 30.446 30.300 -0.105 0.000 1.014 113 R HN 0.191 nan 8.270 nan 0.000 0.296 114 K N 2.506 122.902 120.400 -0.006 0.000 2.284 114 K HA 0.059 4.379 4.320 0.000 0.000 0.198 114 K C 1.266 177.879 176.600 0.022 0.000 1.048 114 K CA 0.766 57.058 56.287 0.008 0.000 0.987 114 K CB 0.311 32.813 32.500 0.003 0.000 0.800 114 K HN 0.331 nan 8.250 nan 0.000 0.486 115 K N 0.129 120.543 120.400 0.024 0.000 2.143 115 K HA 0.186 4.506 4.320 0.000 0.000 0.209 115 K C 0.154 176.796 176.600 0.070 0.000 1.042 115 K CA 0.296 56.606 56.287 0.039 0.000 1.000 115 K CB -0.283 32.237 32.500 0.033 0.000 1.134 115 K HN -0.187 nan 8.250 nan 0.000 0.456 116 S N 2.118 117.883 115.700 0.107 0.000 2.560 116 S HA 0.043 4.513 4.470 0.000 0.000 0.323 116 S C 0.742 175.480 174.600 0.231 0.000 1.191 116 S CA 0.299 58.602 58.200 0.171 0.000 1.231 116 S CB 0.223 63.581 63.200 0.263 0.000 1.224 116 S HN 0.265 nan 8.310 nan 0.000 0.545 117 R N 1.708 122.293 120.500 0.141 0.000 2.344 117 R HA 0.157 4.497 4.340 0.000 0.000 0.209 117 R C 1.858 178.213 176.300 0.092 0.000 0.886 117 R CA 0.245 56.421 56.100 0.127 0.000 1.040 117 R CB 0.169 30.512 30.300 0.073 0.000 1.114 117 R HN 0.488 nan 8.270 nan 0.000 0.547 118 S N 0.801 116.533 115.700 0.053 0.000 2.336 118 S HA 0.012 4.482 4.470 0.000 0.000 0.216 118 S C 0.224 174.807 174.600 -0.028 0.000 1.032 118 S CA 0.833 59.039 58.200 0.010 0.000 0.973 118 S CB 0.028 63.227 63.200 -0.000 0.000 0.888 118 S HN 0.187 nan 8.310 nan 0.000 0.455 119 K N 0.450 120.799 120.400 -0.085 0.000 2.559 119 K HA -0.020 4.300 4.320 0.000 0.000 0.279 119 K C -0.286 176.220 176.600 -0.157 0.000 0.967 119 K CA 0.691 56.813 56.287 -0.275 0.000 1.000 119 K CB -0.138 32.056 32.500 -0.511 0.000 0.890 119 K HN 0.428 nan 8.250 nan 0.000 0.501 120 Y N -0.525 119.799 120.300 0.041 0.000 4.936 120 Y HA -0.306 4.244 4.550 0.000 0.000 0.266 120 Y C 1.308 177.217 175.900 0.016 0.000 0.909 120 Y CA 0.405 58.527 58.100 0.037 0.000 1.828 120 Y CB -1.853 36.631 38.460 0.040 0.000 1.283 120 Y HN 1.008 nan 8.280 nan 0.000 0.511 121 G N -0.594 108.269 108.800 0.105 0.000 2.284 121 G HA2 -0.348 3.612 3.960 0.000 0.000 0.261 121 G HA3 -0.348 3.612 3.960 0.000 0.000 0.261 121 G C 0.168 175.092 174.900 0.041 0.000 0.997 121 G CA 0.547 45.673 45.100 0.044 0.000 0.621 121 G HN 0.628 nan 8.290 nan 0.000 0.534 122 T N 3.264 117.859 114.554 0.068 0.000 2.814 122 T HA 0.490 4.840 4.350 0.000 0.000 0.297 122 T C 0.725 175.443 174.700 0.030 0.000 0.956 122 T CA -0.076 62.051 62.100 0.045 0.000 1.123 122 T CB 1.541 70.438 68.868 0.048 0.000 0.902 122 T HN 0.499 nan 8.240 nan 0.000 0.528 123 K N 1.901 122.311 120.400 0.017 0.000 2.234 123 K HA 0.137 4.457 4.320 0.000 0.000 0.251 123 K C 0.356 176.964 176.600 0.013 0.000 1.011 123 K CA -0.733 55.561 56.287 0.011 0.000 0.889 123 K CB 0.450 32.953 32.500 0.005 0.000 1.011 123 K HN 0.436 nan 8.250 nan 0.000 0.505 124 K N 2.134 122.540 120.400 0.010 0.000 2.349 124 K HA 0.126 4.446 4.320 0.000 0.000 0.289 124 K C -2.360 174.245 176.600 0.008 0.000 1.064 124 K CA -1.085 55.208 56.287 0.010 0.000 0.947 124 K CB 0.064 32.569 32.500 0.009 0.000 1.007 124 K HN 0.219 nan 8.250 nan 0.000 0.478 125 P HA 0.093 nan 4.420 nan 0.000 0.272 125 P C -1.123 176.180 177.300 0.004 0.000 1.240 125 P CA -0.426 62.677 63.100 0.006 0.000 0.791 125 P CB 0.470 32.173 31.700 0.005 0.000 0.978 126 K N 1.813 122.215 120.400 0.003 0.000 2.228 126 K HA 0.041 4.361 4.320 0.000 0.000 0.284 126 K C 0.647 177.248 176.600 0.002 0.000 1.088 126 K CA 0.327 56.616 56.287 0.002 0.000 0.941 126 K CB -0.029 32.472 32.500 0.001 0.000 1.158 126 K HN 0.588 nan 8.250 nan 0.000 0.438 127 E N 1.685 121.886 120.200 0.002 0.000 2.626 127 E HA 0.066 4.416 4.350 0.000 0.000 0.198 127 E C 1.368 177.969 176.600 0.002 0.000 0.943 127 E CA 0.077 56.478 56.400 0.002 0.000 1.515 127 E CB -0.173 29.529 29.700 0.002 0.000 1.677 127 E HN 0.318 nan 8.360 nan 0.000 0.897 128 A N 2.251 125.073 122.820 0.002 0.000 1.923 128 A HA -0.186 4.134 4.320 0.000 0.000 0.222 128 A C 1.714 179.299 177.584 0.002 0.000 1.258 128 A CA 2.342 54.380 52.037 0.002 0.000 0.670 128 A CB -0.994 18.007 19.000 0.002 0.000 0.834 128 A HN 0.549 nan 8.150 nan 0.000 0.470 129 A N 0.000 122.821 122.820 0.001 0.000 2.254 129 A HA 0.000 4.320 4.320 0.000 0.000 0.244 129 A CA 0.000 52.038 52.037 0.001 0.000 0.836 129 A CB 0.000 19.001 19.000 0.001 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486