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 3oi0_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 63.100 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 -1.272 113.282 114.554 -0.000 0.000 2.732 6 T HA 0.326 4.676 4.350 0.000 0.000 0.287 6 T C 1.472 176.172 174.700 -0.000 0.000 0.993 6 T CA -0.726 61.373 62.100 -0.000 0.000 0.966 6 T CB 0.551 69.419 68.868 -0.000 0.000 1.047 6 T HN 0.231 nan 8.240 nan 0.000 0.527 7 I N 1.125 121.695 120.570 -0.000 0.000 2.233 7 I HA -0.116 4.054 4.170 0.000 0.000 0.243 7 I C 2.741 178.858 176.117 -0.000 0.000 1.093 7 I CA 1.247 62.547 61.300 -0.000 0.000 1.380 7 I CB -1.698 36.302 38.000 -0.000 0.000 1.067 7 I HN 0.821 nan 8.210 nan 0.000 0.413 8 N N 1.090 119.789 118.700 -0.000 0.000 2.061 8 N HA -0.259 4.481 4.740 0.000 0.000 0.193 8 N C 1.804 177.314 175.510 -0.000 0.000 1.030 8 N CA 1.588 54.638 53.050 -0.000 0.000 0.856 8 N CB 0.050 38.536 38.487 -0.000 0.000 1.023 8 N HN 0.486 nan 8.380 nan 0.000 0.424 9 Q N 0.211 120.011 119.800 -0.000 0.000 2.152 9 Q HA -0.126 4.214 4.340 0.000 0.000 0.206 9 Q C 2.252 178.252 176.000 -0.000 0.000 0.985 9 Q CA 1.071 56.873 55.803 -0.000 0.000 0.863 9 Q CB -0.038 28.699 28.738 -0.000 0.000 0.904 9 Q HN 0.516 nan 8.270 nan 0.000 0.422 10 L N -0.220 121.003 121.223 -0.000 0.000 2.156 10 L HA -0.104 4.236 4.340 0.000 0.000 0.208 10 L C 2.280 179.150 176.870 -0.000 0.000 1.095 10 L CA 0.594 55.434 54.840 -0.000 0.000 0.770 10 L CB -0.485 41.574 42.059 -0.000 0.000 0.914 10 L HN 0.096 nan 8.230 nan 0.000 0.439 11 V N -0.031 119.883 119.914 -0.000 0.000 2.515 11 V HA -0.212 3.908 4.120 0.000 0.000 0.250 11 V C 2.515 178.609 176.094 -0.000 0.000 1.058 11 V CA 1.507 63.807 62.300 -0.000 0.000 1.064 11 V CB -0.590 31.233 31.823 -0.000 0.000 0.675 11 V HN 0.437 nan 8.190 nan 0.000 0.461 12 R N 0.074 120.574 120.500 -0.000 0.000 2.029 12 R HA 0.036 4.376 4.340 0.000 0.000 0.210 12 R C 2.412 178.712 176.300 -0.000 0.000 1.272 12 R CA 0.635 56.735 56.100 -0.000 0.000 0.998 12 R CB -0.521 29.779 30.300 -0.000 0.000 0.823 12 R HN 0.192 nan 8.270 nan 0.000 0.481 13 K N 0.224 120.624 120.400 -0.000 0.000 2.015 13 K HA -0.066 4.254 4.320 0.000 0.000 0.216 13 K C 0.804 177.404 176.600 -0.000 0.000 1.052 13 K CA 1.430 57.717 56.287 -0.000 0.000 0.937 13 K CB -0.923 31.576 32.500 -0.000 0.000 0.719 13 K HN 0.651 nan 8.250 nan 0.000 0.446 14 G N 0.621 109.421 108.800 -0.000 0.000 2.757 14 G HA2 -0.224 3.736 3.960 0.000 0.000 0.686 14 G HA3 -0.224 3.736 3.960 0.000 0.000 0.686 14 G C -0.999 173.901 174.900 -0.000 0.000 1.452 14 G CA -0.499 44.601 45.100 -0.000 0.000 0.922 14 G HN 0.111 nan 8.290 nan 0.000 0.588 15 R N 0.607 121.107 120.500 -0.000 0.000 2.641 15 R HA 0.352 4.692 4.340 0.000 0.000 0.269 15 R C 0.584 176.884 176.300 -0.001 0.000 1.074 15 R CA -0.216 55.883 56.100 -0.001 0.000 1.133 15 R CB 0.926 31.226 30.300 -0.001 0.000 1.029 15 R HN 0.802 nan 8.270 nan 0.000 0.488 16 E N 2.290 122.489 120.200 -0.001 0.000 2.145 16 E HA 0.111 4.461 4.350 0.000 0.000 0.270 16 E C -0.635 175.964 176.600 -0.001 0.000 0.906 16 E CA -0.738 55.662 56.400 -0.001 0.000 0.761 16 E CB 1.015 30.714 29.700 -0.000 0.000 1.116 16 E HN 0.071 nan 8.360 nan 0.000 0.408 17 K N 2.876 123.276 120.400 -0.001 0.000 2.414 17 K HA -0.002 4.318 4.320 0.000 0.000 0.272 17 K C 1.214 177.814 176.600 -0.001 0.000 0.993 17 K CA 0.263 56.549 56.287 -0.001 0.000 0.964 17 K CB 1.291 33.791 32.500 -0.001 0.000 0.925 17 K HN 0.531 nan 8.250 nan 0.000 0.487 18 V N 1.436 121.349 119.914 -0.002 0.000 2.221 18 V HA -0.028 4.092 4.120 0.000 0.000 0.240 18 V C 0.758 176.851 176.094 -0.002 0.000 1.041 18 V CA 0.985 63.284 62.300 -0.002 0.000 0.991 18 V CB -0.734 31.087 31.823 -0.003 0.000 0.634 18 V HN 1.060 nan 8.190 nan 0.000 0.450 19 R N 1.164 121.662 120.500 -0.002 0.000 1.383 19 R HA -0.126 4.214 4.340 0.000 0.000 0.410 19 R C -0.617 175.682 176.300 -0.003 0.000 1.316 19 R CA 0.676 56.774 56.100 -0.002 0.000 1.123 19 R CB -0.432 29.868 30.300 -0.001 0.000 3.323 19 R HN 0.917 nan 8.270 nan 0.000 0.492 20 K N 3.649 124.046 120.400 -0.004 0.000 2.221 20 K HA 0.469 4.789 4.320 0.000 0.000 0.243 20 K C -0.906 175.691 176.600 -0.006 0.000 0.968 20 K CA -0.922 55.362 56.287 -0.006 0.000 0.846 20 K CB 1.371 33.865 32.500 -0.009 0.000 1.141 20 K HN 0.296 nan 8.250 nan 0.000 0.434 21 K N 0.664 121.060 120.400 -0.007 0.000 2.276 21 K HA 0.120 4.440 4.320 0.000 0.000 0.283 21 K C -0.080 176.513 176.600 -0.012 0.000 1.044 21 K CA -0.182 56.101 56.287 -0.006 0.000 0.944 21 K CB 1.133 33.630 32.500 -0.005 0.000 1.012 21 K HN 0.604 nan 8.250 nan 0.000 0.472 22 S N 2.886 118.581 115.700 -0.009 0.000 2.503 22 S HA 0.003 4.473 4.470 0.000 0.000 0.317 22 S C 0.906 175.489 174.600 -0.028 0.000 1.162 22 S CA -0.214 57.976 58.200 -0.016 0.000 1.124 22 S CB -0.245 62.950 63.200 -0.009 0.000 1.207 22 S HN 0.569 nan 8.310 nan 0.000 0.538 23 K N 2.838 123.212 120.400 -0.043 0.000 2.374 23 K HA -0.088 4.232 4.320 0.000 0.000 0.202 23 K C -0.127 176.410 176.600 -0.105 0.000 1.044 23 K CA 0.876 57.122 56.287 -0.067 0.000 0.933 23 K CB 0.079 32.535 32.500 -0.073 0.000 0.745 23 K HN 0.460 nan 8.250 nan 0.000 0.474 24 V N 1.477 121.342 119.914 -0.082 0.000 2.655 24 V HA 0.169 4.289 4.120 0.000 0.000 0.301 24 V C -2.636 173.470 176.094 0.020 0.000 1.082 24 V CA -1.301 60.947 62.300 -0.086 0.000 0.899 24 V CB 2.132 33.877 31.823 -0.129 0.000 1.014 24 V HN 0.017 nan 8.190 nan 0.000 0.429 25 P HA 0.338 nan 4.420 nan 0.000 0.213 25 P C 0.359 177.633 177.300 -0.043 0.000 1.861 25 P CA -0.245 62.859 63.100 0.008 0.000 1.076 25 P CB 1.157 32.841 31.700 -0.027 0.000 1.867 26 A N 3.160 126.011 122.820 0.052 0.000 2.255 26 A HA 0.149 4.469 4.320 0.000 0.000 0.206 26 A C 0.620 178.133 177.584 -0.118 0.000 1.193 26 A CA 0.349 52.359 52.037 -0.046 0.000 0.794 26 A CB -0.685 18.336 19.000 0.036 0.000 0.794 26 A HN 0.400 nan 8.150 nan 0.000 0.481 27 L N -3.010 118.139 121.223 -0.123 0.000 0.584 27 L HA -0.190 4.150 4.340 0.000 0.000 0.356 27 L C 0.873 177.721 176.870 -0.036 0.000 0.992 27 L CA 1.179 55.963 54.840 -0.093 0.000 1.223 27 L CB -1.345 40.642 42.059 -0.120 0.000 0.009 27 L HN 0.714 nan 8.230 nan 0.000 0.091 28 K N -0.099 120.295 120.400 -0.009 0.000 2.927 28 K HA -0.280 4.040 4.320 0.000 0.000 0.265 28 K C 1.049 177.646 176.600 -0.005 0.000 1.037 28 K CA 1.448 57.736 56.287 0.002 0.000 0.783 28 K CB -1.538 30.967 32.500 0.009 0.000 1.211 28 K HN 1.576 nan 8.250 nan 0.000 0.470 29 G N 0.330 109.121 108.800 -0.014 0.000 2.416 29 G HA2 -0.263 3.697 3.960 0.000 0.000 0.301 29 G HA3 -0.263 3.697 3.960 0.000 0.000 0.301 29 G C 0.278 175.162 174.900 -0.026 0.000 0.985 29 G CA 0.601 45.688 45.100 -0.022 0.000 0.934 29 G HN 0.802 nan 8.290 nan 0.000 0.513 30 A N -0.233 122.573 122.820 -0.022 0.000 2.351 30 A HA 0.722 5.042 4.320 0.000 0.000 0.257 30 A C 0.116 177.664 177.584 -0.060 0.000 1.087 30 A CA -0.470 51.561 52.037 -0.010 0.000 0.798 30 A CB 0.575 19.588 19.000 0.021 0.000 1.033 30 A HN 0.167 nan 8.150 nan 0.000 0.488 31 P HA -0.046 nan 4.420 nan 0.000 0.215 31 P C -0.261 176.636 177.300 -0.670 0.000 1.157 31 P CA 1.433 64.358 63.100 -0.292 0.000 0.874 31 P CB -0.001 31.691 31.700 -0.014 0.000 0.790 32 F N -3.554 116.409 119.950 0.021 0.000 2.692 32 F HA 0.633 5.160 4.527 0.000 0.000 0.320 32 F C 0.190 175.999 175.800 0.014 0.000 1.123 32 F CA -1.144 56.871 58.000 0.025 0.000 0.961 32 F CB 1.396 40.408 39.000 0.021 0.000 1.383 32 F HN -0.528 nan 8.300 nan 0.000 0.483 33 R N 0.701 121.335 120.500 0.224 0.000 2.626 33 R HA 0.492 4.832 4.340 0.000 0.000 0.274 33 R C -1.370 174.992 176.300 0.105 0.000 1.031 33 R CA -0.753 55.410 56.100 0.105 0.000 0.898 33 R CB 2.172 32.469 30.300 -0.004 0.000 1.222 33 R HN 0.760 nan 8.270 nan 0.000 0.455 34 R N 1.497 122.055 120.500 0.096 0.000 2.528 34 R HA 0.772 5.112 4.340 0.000 0.000 0.271 34 R C -0.854 175.463 176.300 0.028 0.000 1.056 34 R CA -0.078 56.084 56.100 0.103 0.000 1.117 34 R CB 1.371 31.726 30.300 0.093 0.000 1.085 34 R HN 0.793 nan 8.270 nan 0.000 0.530 35 G N 0.741 109.553 108.800 0.020 0.000 2.519 35 G HA2 0.361 4.321 3.960 0.000 0.000 0.292 35 G HA3 0.361 4.321 3.960 0.000 0.000 0.292 35 G C -1.824 173.066 174.900 -0.017 0.000 1.507 35 G CA -0.695 44.397 45.100 -0.013 0.000 0.806 35 G HN 0.483 nan 8.290 nan 0.000 0.523 36 V N -0.262 119.630 119.914 -0.037 0.000 2.713 36 V HA 0.449 4.569 4.120 0.000 0.000 0.307 36 V C 0.413 176.476 176.094 -0.052 0.000 1.052 36 V CA -0.675 61.598 62.300 -0.045 0.000 0.967 36 V CB 1.717 33.501 31.823 -0.065 0.000 1.019 36 V HN 0.965 nan 8.190 nan 0.000 0.459 37 C N 2.470 121.739 119.300 -0.052 0.000 2.499 37 C HA 0.337 4.797 4.460 0.000 0.000 0.386 37 C C 1.835 176.772 174.990 -0.089 0.000 1.293 37 C CA 0.056 59.043 59.018 -0.052 0.000 1.884 37 C CB 0.247 27.965 27.740 -0.037 0.000 2.509 37 C HN 1.067 nan 8.230 nan 0.000 0.566 38 T N 1.896 116.408 114.554 -0.070 0.000 2.904 38 T HA 0.134 4.484 4.350 0.000 0.000 0.243 38 T C 0.480 175.150 174.700 -0.049 0.000 1.024 38 T CA 1.007 63.058 62.100 -0.082 0.000 1.158 38 T CB 0.225 69.059 68.868 -0.056 0.000 0.867 38 T HN 0.537 nan 8.240 nan 0.000 0.429 39 V N 1.037 120.940 119.914 -0.019 0.000 2.962 39 V HA 0.658 4.778 4.120 0.000 0.000 0.313 39 V C -0.882 175.219 176.094 0.011 0.000 1.099 39 V CA -0.898 61.404 62.300 0.003 0.000 0.971 39 V CB 2.251 34.082 31.823 0.013 0.000 1.028 39 V HN -0.010 nan 8.190 nan 0.000 0.430 40 V N 3.320 123.248 119.914 0.024 0.000 2.383 40 V HA 0.426 4.546 4.120 0.000 0.000 0.264 40 V C 0.275 176.410 176.094 0.068 0.000 1.001 40 V CA -0.230 62.092 62.300 0.037 0.000 0.828 40 V CB 0.817 32.645 31.823 0.007 0.000 1.069 40 V HN 0.885 nan 8.190 nan 0.000 0.451 41 R N 1.551 122.092 120.500 0.069 0.000 2.722 41 R HA 0.686 5.026 4.340 0.000 0.000 0.210 41 R C -0.280 176.068 176.300 0.080 0.000 1.453 41 R CA -0.032 56.109 56.100 0.068 0.000 0.964 41 R CB 1.677 32.009 30.300 0.053 0.000 2.311 41 R HN 0.462 nan 8.270 nan 0.000 0.517 42 T N 1.114 115.708 114.554 0.066 0.000 3.755 42 T HA 0.276 4.626 4.350 0.000 0.000 0.327 42 T C -0.780 173.955 174.700 0.059 0.000 0.801 42 T CA -0.652 61.486 62.100 0.065 0.000 1.026 42 T CB -0.025 68.872 68.868 0.049 0.000 1.040 42 T HN 0.402 nan 8.240 nan 0.000 0.470 43 V N 2.751 122.707 119.914 0.070 0.000 3.134 43 V HA 0.983 5.103 4.120 0.000 0.000 0.313 43 V C 0.539 176.664 176.094 0.051 0.000 1.069 43 V CA -0.162 62.172 62.300 0.056 0.000 1.048 43 V CB 1.292 33.149 31.823 0.057 0.000 1.119 43 V HN 1.006 nan 8.190 nan 0.000 0.461 44 T N -0.089 114.487 114.554 0.036 0.000 2.925 44 T HA 0.762 5.112 4.350 0.000 0.000 0.285 44 T C -2.454 172.257 174.700 0.017 0.000 1.021 44 T CA -1.784 60.332 62.100 0.027 0.000 1.042 44 T CB 1.396 70.276 68.868 0.021 0.000 1.037 44 T HN 0.752 nan 8.240 nan 0.000 0.481 45 P HA 0.370 nan 4.420 nan 0.000 0.286 45 P C 0.274 177.571 177.300 -0.005 0.000 1.293 45 P CA -0.763 62.335 63.100 -0.003 0.000 0.770 45 P CB 0.646 32.344 31.700 -0.003 0.000 1.206 46 K N -0.014 120.379 120.400 -0.012 0.000 4.085 46 K HA 0.119 4.439 4.320 0.000 0.000 0.195 46 K C 1.677 178.272 176.600 -0.008 0.000 1.134 46 K CA -0.283 55.997 56.287 -0.011 0.000 1.809 46 K CB -0.312 32.177 32.500 -0.017 0.000 2.561 46 K HN 0.121 nan 8.250 nan 0.000 0.604 47 K N 0.327 120.721 120.400 -0.010 0.000 1.974 47 K HA -0.111 4.209 4.320 0.000 0.000 0.226 47 K C -1.037 175.560 176.600 -0.005 0.000 1.039 47 K CA 2.013 58.295 56.287 -0.007 0.000 1.022 47 K CB -0.865 31.630 32.500 -0.008 0.000 0.746 47 K HN 0.329 nan 8.250 nan 0.000 0.445 48 P HA 0.105 nan 4.420 nan 0.000 0.257 48 P C -0.696 176.603 177.300 -0.002 0.000 1.241 48 P CA 0.335 63.433 63.100 -0.004 0.000 0.816 48 P CB 0.129 31.826 31.700 -0.004 0.000 1.150 49 N N -0.272 118.426 118.700 -0.004 0.000 2.379 49 N HA 0.355 5.095 4.740 0.000 0.000 0.260 49 N C -0.411 175.100 175.510 0.002 0.000 1.254 49 N CA -0.106 52.943 53.050 -0.002 0.000 0.958 49 N CB 0.360 38.844 38.487 -0.006 0.000 1.208 49 N HN -0.143 nan 8.380 nan 0.000 0.532 50 S N -0.709 114.994 115.700 0.005 0.000 2.563 50 S HA 0.704 5.174 4.470 0.000 0.000 0.279 50 S C -1.661 172.948 174.600 0.014 0.000 1.155 50 S CA -0.282 57.923 58.200 0.009 0.000 0.928 50 S CB 0.977 64.182 63.200 0.008 0.000 1.107 50 S HN 0.801 nan 8.310 nan 0.000 0.462 51 A N 3.249 126.080 122.820 0.019 0.000 2.526 51 A HA 0.675 4.995 4.320 0.000 0.000 0.306 51 A C -2.301 175.303 177.584 0.032 0.000 1.088 51 A CA -0.635 51.419 52.037 0.027 0.000 0.600 51 A CB 0.296 19.317 19.000 0.035 0.000 1.423 51 A HN 0.842 nan 8.150 nan 0.000 0.582 52 L N 0.793 122.042 121.223 0.042 0.000 2.470 52 L HA 0.359 4.699 4.340 0.000 0.000 0.256 52 L C -0.491 176.422 176.870 0.071 0.000 1.357 52 L CA -0.626 54.241 54.840 0.046 0.000 0.902 52 L CB 1.182 43.259 42.059 0.031 0.000 1.121 52 L HN 0.648 nan 8.230 nan 0.000 0.507 53 R N 1.253 121.817 120.500 0.108 0.000 2.489 53 R HA 0.130 4.470 4.340 0.000 0.000 0.287 53 R C -0.218 176.184 176.300 0.171 0.000 1.053 53 R CA -0.077 56.148 56.100 0.207 0.000 1.036 53 R CB 0.181 30.647 30.300 0.276 0.000 0.966 53 R HN 0.085 nan 8.270 nan 0.000 0.432 54 K N 2.040 122.509 120.400 0.114 0.000 2.310 54 K HA 0.277 4.597 4.320 0.000 0.000 0.290 54 K C -0.625 175.994 176.600 0.031 0.000 1.077 54 K CA -0.078 56.223 56.287 0.024 0.000 0.922 54 K CB 0.770 33.199 32.500 -0.119 0.000 1.057 54 K HN 0.252 nan 8.250 nan 0.000 0.479 55 V N 0.690 120.660 119.914 0.095 0.000 3.155 55 V HA 0.897 5.017 4.120 0.000 0.000 0.313 55 V C -0.820 175.320 176.094 0.077 0.000 1.162 55 V CA -1.311 61.047 62.300 0.097 0.000 1.048 55 V CB 2.155 34.062 31.823 0.139 0.000 1.092 55 V HN 0.689 nan 8.190 nan 0.000 0.447 56 A N 0.991 123.848 122.820 0.061 0.000 2.488 56 A HA 0.707 5.027 4.320 0.000 0.000 0.298 56 A C -0.943 176.664 177.584 0.038 0.000 1.044 56 A CA -0.757 51.303 52.037 0.039 0.000 0.693 56 A CB 1.422 20.430 19.000 0.015 0.000 1.272 56 A HN 0.732 nan 8.150 nan 0.000 0.402 57 K N 1.359 121.775 120.400 0.026 0.000 2.276 57 K HA 0.522 4.842 4.320 0.000 0.000 0.285 57 K C -0.769 175.831 176.600 -0.000 0.000 1.062 57 K CA -0.242 56.057 56.287 0.020 0.000 0.918 57 K CB 1.376 33.887 32.500 0.018 0.000 1.055 57 K HN 0.437 nan 8.250 nan 0.000 0.477 58 V N 3.041 122.951 119.914 -0.007 0.000 2.581 58 V HA 0.346 4.466 4.120 0.000 0.000 0.303 58 V C -0.205 175.872 176.094 -0.028 0.000 1.041 58 V CA -1.016 61.269 62.300 -0.024 0.000 0.907 58 V CB 1.613 33.416 31.823 -0.033 0.000 0.994 58 V HN 0.612 nan 8.190 nan 0.000 0.442 59 R N 4.140 124.621 120.500 -0.032 0.000 2.287 59 R HA 0.430 4.770 4.340 0.000 0.000 0.327 59 R C -0.469 175.819 176.300 -0.020 0.000 1.109 59 R CA -0.309 55.778 56.100 -0.023 0.000 1.013 59 R CB -0.238 30.039 30.300 -0.038 0.000 1.126 59 R HN 0.557 nan 8.270 nan 0.000 0.503 60 L N 2.111 123.328 121.223 -0.010 0.000 2.468 60 L HA 0.086 4.426 4.340 0.000 0.000 0.253 60 L C 1.886 178.759 176.870 0.005 0.000 1.237 60 L CA 0.683 55.513 54.840 -0.017 0.000 0.823 60 L CB 0.224 42.257 42.059 -0.044 0.000 1.124 60 L HN 0.820 nan 8.230 nan 0.000 0.504 61 T N -3.682 110.873 114.554 0.002 0.000 3.055 61 T HA -0.053 4.297 4.350 0.000 0.000 0.265 61 T C 0.965 175.686 174.700 0.035 0.000 1.111 61 T CA 0.728 62.833 62.100 0.009 0.000 1.118 61 T CB -0.279 68.591 68.868 0.004 0.000 0.909 61 T HN 0.513 nan 8.240 nan 0.000 0.501 62 S N 1.013 116.754 115.700 0.068 0.000 2.699 62 S HA 0.505 4.975 4.470 0.000 0.000 0.251 62 S C 1.594 176.318 174.600 0.207 0.000 1.179 62 S CA -0.302 57.986 58.200 0.146 0.000 1.200 62 S CB -0.646 62.658 63.200 0.173 0.000 0.848 62 S HN 0.864 nan 8.310 nan 0.000 0.472 63 G N 0.353 109.206 108.800 0.088 0.000 2.352 63 G HA2 -0.348 3.612 3.960 0.000 0.000 0.295 63 G HA3 -0.348 3.612 3.960 0.000 0.000 0.295 63 G C 0.098 174.998 174.900 0.000 0.000 0.991 63 G CA 0.917 46.032 45.100 0.024 0.000 0.796 63 G HN 0.601 nan 8.290 nan 0.000 0.511 64 Y N -0.616 119.660 120.300 -0.040 0.000 2.707 64 Y HA 0.657 5.207 4.550 0.000 0.000 0.409 64 Y C 1.024 176.894 175.900 -0.049 0.000 1.343 64 Y CA -0.030 58.044 58.100 -0.043 0.000 1.663 64 Y CB 0.867 39.291 38.460 -0.061 0.000 1.678 64 Y HN 0.243 nan 8.280 nan 0.000 0.687 65 E N 0.359 120.679 120.200 0.200 0.000 3.127 65 E HA 0.463 4.813 4.350 0.000 0.000 0.338 65 E C -2.329 174.318 176.600 0.078 0.000 1.049 65 E CA -0.342 56.104 56.400 0.076 0.000 0.864 65 E CB 1.038 30.760 29.700 0.037 0.000 1.247 65 E HN 0.384 nan 8.360 nan 0.000 0.452 66 V N 0.002 119.929 119.914 0.022 0.000 3.012 66 V HA 0.681 4.801 4.120 0.000 0.000 0.307 66 V C 0.179 176.308 176.094 0.059 0.000 1.166 66 V CA -0.574 61.757 62.300 0.051 0.000 0.974 66 V CB 1.219 33.031 31.823 -0.019 0.000 1.040 66 V HN 0.729 nan 8.190 nan 0.000 0.428 67 T N 0.483 115.097 114.554 0.101 0.000 2.900 67 T HA 0.743 5.093 4.350 0.000 0.000 0.307 67 T C 0.117 174.898 174.700 0.135 0.000 1.065 67 T CA 0.263 62.420 62.100 0.095 0.000 1.105 67 T CB 1.244 70.164 68.868 0.087 0.000 0.979 67 T HN 2.248 nan 8.240 nan 0.000 0.544 68 A N 1.554 124.438 122.820 0.108 0.000 2.488 68 A HA 0.553 4.873 4.320 0.000 0.000 0.298 68 A C -1.166 176.483 177.584 0.108 0.000 1.044 68 A CA -0.959 51.149 52.037 0.118 0.000 0.693 68 A CB 0.999 20.066 19.000 0.111 0.000 1.272 68 A HN 0.837 nan 8.150 nan 0.000 0.402 69 Y N 1.940 122.190 120.300 -0.084 0.000 2.397 69 Y HA 0.573 5.123 4.550 0.000 0.000 0.335 69 Y C -0.056 175.896 175.900 0.086 0.000 1.213 69 Y CA -0.309 57.760 58.100 -0.052 0.000 1.391 69 Y CB 0.590 38.919 38.460 -0.218 0.000 1.293 69 Y HN 0.508 nan 8.280 nan 0.000 0.557 70 I N 7.976 128.076 120.570 -0.783 0.000 2.437 70 I HA 0.322 4.492 4.170 0.000 0.000 0.279 70 I C -2.338 173.372 176.117 -0.678 0.000 1.028 70 I CA -2.123 58.893 61.300 -0.472 0.000 1.142 70 I CB 1.110 39.009 38.000 -0.168 0.000 1.266 70 I HN 0.477 nan 8.210 nan 0.000 0.461 71 P HA 0.182 nan 4.420 nan 0.000 0.273 71 P C 0.605 177.892 177.300 -0.021 0.000 1.258 71 P CA 0.470 63.481 63.100 -0.147 0.000 0.802 71 P CB 0.368 31.873 31.700 -0.326 0.000 1.040 72 G N -0.530 108.417 108.800 0.245 0.000 2.750 72 G HA2 -0.184 3.776 3.960 0.000 0.000 0.228 72 G HA3 -0.184 3.776 3.960 0.000 0.000 0.228 72 G C -1.155 173.835 174.900 0.149 0.000 1.367 72 G CA -0.543 44.766 45.100 0.348 0.000 0.871 72 G HN 0.555 nan 8.290 nan 0.000 0.560 73 E N 0.323 120.580 120.200 0.095 0.000 2.145 73 E HA 0.541 4.891 4.350 0.000 0.000 0.270 73 E C 0.457 177.058 176.600 0.002 0.000 0.906 73 E CA -0.044 56.373 56.400 0.030 0.000 0.761 73 E CB 1.359 31.071 29.700 0.021 0.000 1.116 73 E HN 2.147 nan 8.360 nan 0.000 0.408 74 G N 2.815 111.579 108.800 -0.059 0.000 2.854 74 G HA2 -0.162 3.798 3.960 0.000 0.000 0.686 74 G HA3 -0.162 3.798 3.960 0.000 0.000 0.686 74 G C -0.568 174.333 174.900 0.002 0.000 1.202 74 G CA 0.027 45.081 45.100 -0.077 0.000 0.878 74 G HN 0.753 nan 8.290 nan 0.000 0.583 75 H N -0.379 118.692 119.070 0.003 0.000 3.471 75 H HA 0.809 5.365 4.556 0.000 0.000 0.318 75 H C 0.406 175.736 175.328 0.003 0.000 1.676 75 H CA -0.857 55.190 56.048 -0.002 0.000 1.293 75 H CB 0.850 30.600 29.762 -0.020 0.000 1.738 75 H HN 0.984 nan 8.280 nan 0.000 0.690 76 N N 0.222 118.975 118.700 0.087 0.000 2.622 76 N HA 0.163 4.903 4.740 0.000 0.000 0.293 76 N C -1.512 173.889 175.510 -0.182 0.000 1.788 76 N CA -0.231 52.808 53.050 -0.020 0.000 0.860 76 N CB -0.269 38.229 38.487 0.018 0.000 1.388 76 N HN 0.489 nan 8.380 nan 0.000 0.496 77 L N 0.685 121.614 121.223 -0.489 0.000 2.313 77 L HA 0.500 4.840 4.340 0.000 0.000 0.283 77 L C -0.054 176.680 176.870 -0.226 0.000 1.013 77 L CA -0.452 54.174 54.840 -0.356 0.000 0.816 77 L CB 1.927 43.733 42.059 -0.421 0.000 1.236 77 L HN 0.099 nan 8.230 nan 0.000 0.419 78 Q N 0.815 120.560 119.800 -0.092 0.000 2.495 78 Q HA 0.204 4.544 4.340 0.000 0.000 0.283 78 Q C 0.180 176.199 176.000 0.032 0.000 1.097 78 Q CA -0.766 55.026 55.803 -0.019 0.000 0.836 78 Q CB 2.290 31.032 28.738 0.006 0.000 1.426 78 Q HN 0.503 nan 8.270 nan 0.000 0.459 79 E N -0.182 120.073 120.200 0.093 0.000 2.501 79 E HA -0.210 4.140 4.350 0.000 0.000 0.203 79 E C -0.039 176.648 176.600 0.145 0.000 1.072 79 E CA 1.081 57.560 56.400 0.131 0.000 0.885 79 E CB 0.192 30.008 29.700 0.193 0.000 0.813 79 E HN 0.444 nan 8.360 nan 0.000 0.556 80 H N -2.202 116.853 119.070 -0.025 0.000 3.367 80 H HA 0.240 4.796 4.556 0.000 0.000 0.257 80 H C -0.278 175.033 175.328 -0.027 0.000 1.201 80 H CA -0.218 55.816 56.048 -0.023 0.000 1.102 80 H CB 0.800 30.549 29.762 -0.021 0.000 1.656 80 H HN -0.100 nan 8.280 nan 0.000 0.662 81 S N 0.371 116.106 115.700 0.059 0.000 2.600 81 S HA 0.299 4.769 4.470 0.000 0.000 0.265 81 S C 0.230 174.835 174.600 0.009 0.000 1.325 81 S CA -0.554 57.661 58.200 0.025 0.000 1.002 81 S CB 1.615 64.814 63.200 -0.000 0.000 0.921 81 S HN 0.004 nan 8.310 nan 0.000 0.554 82 V N 2.434 122.359 119.914 0.018 0.000 2.347 82 V HA 0.437 4.557 4.120 0.000 0.000 0.280 82 V C -0.297 175.870 176.094 0.122 0.000 1.021 82 V CA -0.452 61.856 62.300 0.014 0.000 0.847 82 V CB 1.085 32.863 31.823 -0.074 0.000 0.990 82 V HN 0.648 nan 8.190 nan 0.000 0.444 83 V N 5.808 125.797 119.914 0.125 0.000 2.864 83 V HA 0.544 4.664 4.120 0.000 0.000 0.314 83 V C -0.369 175.864 176.094 0.232 0.000 1.073 83 V CA -0.824 61.576 62.300 0.167 0.000 0.956 83 V CB 2.294 34.158 31.823 0.068 0.000 1.023 83 V HN 0.723 nan 8.190 nan 0.000 0.435 84 L N 3.364 124.692 121.223 0.175 0.000 2.295 84 L HA 0.647 4.987 4.340 0.000 0.000 0.285 84 L C -0.912 176.017 176.870 0.099 0.000 1.035 84 L CA -0.349 54.566 54.840 0.124 0.000 0.806 84 L CB 1.300 43.319 42.059 -0.066 0.000 1.214 84 L HN 0.528 nan 8.230 nan 0.000 0.426 85 I N 4.516 125.175 120.570 0.147 0.000 2.437 85 I HA 0.389 4.559 4.170 0.000 0.000 0.298 85 I C 0.739 177.040 176.117 0.308 0.000 0.984 85 I CA 0.204 61.605 61.300 0.167 0.000 1.214 85 I CB 1.617 39.651 38.000 0.056 0.000 1.365 85 I HN 0.686 nan 8.210 nan 0.000 0.469 86 R N 3.735 124.427 120.500 0.321 0.000 2.144 86 R HA 0.389 4.729 4.340 0.000 0.000 0.195 86 R C -0.011 176.396 176.300 0.179 0.000 1.077 86 R CA 0.640 56.951 56.100 0.351 0.000 1.120 86 R CB 0.378 30.893 30.300 0.358 0.000 1.060 86 R HN 0.829 nan 8.270 nan 0.000 0.520 87 G N -0.118 108.827 108.800 0.241 0.000 3.055 87 G HA2 0.109 4.069 3.960 0.000 0.000 0.654 87 G HA3 0.109 4.069 3.960 0.000 0.000 0.654 87 G C -0.465 174.475 174.900 0.067 0.000 1.134 87 G CA -0.343 44.838 45.100 0.135 0.000 1.049 87 G HN 0.654 nan 8.290 nan 0.000 0.458 88 G N 1.622 110.476 108.800 0.090 0.000 2.715 88 G HA2 0.807 4.767 3.960 0.000 0.000 0.297 88 G HA3 0.807 4.767 3.960 0.000 0.000 0.297 88 G C 0.016 174.922 174.900 0.010 0.000 1.386 88 G CA 0.052 45.202 45.100 0.084 0.000 1.157 88 G HN 1.174 nan 8.290 nan 0.000 0.585 89 R N -0.207 120.239 120.500 -0.090 0.000 3.064 89 R HA 0.579 4.919 4.340 0.000 0.000 0.280 89 R C -0.485 175.755 176.300 -0.099 0.000 1.182 89 R CA -0.458 55.557 56.100 -0.142 0.000 1.155 89 R CB 0.219 30.440 30.300 -0.132 0.000 1.112 89 R HN 0.287 nan 8.270 nan 0.000 0.564 90 V N 0.507 120.340 119.914 -0.135 0.000 2.462 90 V HA 0.144 4.264 4.120 0.000 0.000 0.288 90 V C -0.168 175.859 176.094 -0.111 0.000 1.020 90 V CA -0.888 61.326 62.300 -0.145 0.000 0.857 90 V CB 1.364 33.023 31.823 -0.274 0.000 1.013 90 V HN 0.745 nan 8.190 nan 0.000 0.431 91 K N 2.499 122.852 120.400 -0.079 0.000 3.156 91 K HA -0.031 4.289 4.320 0.000 0.000 0.276 91 K C 0.457 177.021 176.600 -0.060 0.000 0.852 91 K CA 1.108 57.359 56.287 -0.060 0.000 1.083 91 K CB -0.528 31.946 32.500 -0.043 0.000 1.018 91 K HN 0.714 nan 8.250 nan 0.000 0.444 92 D N -1.542 118.812 120.400 -0.076 0.000 2.059 92 D HA 0.122 4.762 4.640 0.000 0.000 0.398 92 D C -0.765 175.499 176.300 -0.059 0.000 1.003 92 D CA 0.015 53.975 54.000 -0.066 0.000 0.916 92 D CB 0.514 41.265 40.800 -0.082 0.000 1.647 92 D HN 0.171 nan 8.370 nan 0.000 0.529 93 L N 2.404 123.582 121.223 -0.074 0.000 2.387 93 L HA 0.496 4.836 4.340 0.000 0.000 0.259 93 L C -2.353 174.494 176.870 -0.038 0.000 1.050 93 L CA -1.689 53.123 54.840 -0.048 0.000 0.922 93 L CB 1.242 43.271 42.059 -0.051 0.000 1.280 93 L HN -0.227 nan 8.230 nan 0.000 0.449 94 P HA 0.012 nan 4.420 nan 0.000 0.259 94 P C 0.968 178.263 177.300 -0.010 0.000 1.163 94 P CA 1.007 64.095 63.100 -0.020 0.000 0.760 94 P CB 0.847 32.540 31.700 -0.011 0.000 0.762 95 G N 1.455 110.248 108.800 -0.011 0.000 2.436 95 G HA2 -0.185 3.775 3.960 0.000 0.000 0.204 95 G HA3 -0.185 3.775 3.960 0.000 0.000 0.204 95 G C -0.128 174.780 174.900 0.013 0.000 1.026 95 G CA -0.170 44.936 45.100 0.010 0.000 0.658 95 G HN 0.516 nan 8.290 nan 0.000 0.499 96 V N 1.506 121.413 119.914 -0.012 0.000 2.488 96 V HA 0.638 4.758 4.120 0.000 0.000 0.277 96 V C 1.054 177.085 176.094 -0.105 0.000 1.046 96 V CA 0.186 62.475 62.300 -0.018 0.000 0.986 96 V CB 1.186 32.993 31.823 -0.027 0.000 0.989 96 V HN 0.428 nan 8.190 nan 0.000 0.475 97 R N 2.680 123.094 120.500 -0.144 0.000 2.527 97 R HA 0.324 4.664 4.340 0.000 0.000 0.402 97 R C -1.276 174.541 176.300 -0.805 0.000 0.933 97 R CA -0.134 55.696 56.100 -0.451 0.000 1.171 97 R CB 0.782 30.754 30.300 -0.547 0.000 1.612 97 R HN 0.738 nan 8.270 nan 0.000 0.546 98 Y N -1.098 119.150 120.300 -0.086 0.000 2.544 98 Y HA 0.383 4.933 4.550 0.000 0.000 0.342 98 Y C -0.237 175.617 175.900 -0.077 0.000 1.062 98 Y CA -1.070 57.005 58.100 -0.041 0.000 1.023 98 Y CB 1.362 39.815 38.460 -0.011 0.000 1.308 98 Y HN -0.064 nan 8.280 nan 0.000 0.457 99 H N 1.235 120.430 119.070 0.207 0.000 2.533 99 H HA 0.588 5.144 4.556 0.000 0.000 0.343 99 H C -0.679 174.727 175.328 0.130 0.000 1.160 99 H CA -0.710 55.437 56.048 0.165 0.000 1.218 99 H CB 1.426 31.262 29.762 0.123 0.000 1.566 99 H HN 0.511 nan 8.280 nan 0.000 0.522 100 I N 2.602 123.302 120.570 0.216 0.000 2.396 100 I HA 0.021 4.191 4.170 0.000 0.000 0.289 100 I C -0.235 175.923 176.117 0.068 0.000 1.056 100 I CA -0.437 60.930 61.300 0.110 0.000 1.365 100 I CB 0.888 38.915 38.000 0.045 0.000 1.407 100 I HN 0.256 nan 8.210 nan 0.000 0.509 101 V N 7.818 127.760 119.914 0.047 0.000 2.390 101 V HA 0.069 4.189 4.120 0.000 0.000 0.260 101 V C 0.928 176.974 176.094 -0.080 0.000 1.043 101 V CA -0.268 62.013 62.300 -0.031 0.000 1.047 101 V CB -0.332 31.429 31.823 -0.104 0.000 1.066 101 V HN 0.587 nan 8.190 nan 0.000 0.481 102 R N 3.434 123.888 120.500 -0.077 0.000 2.756 102 R HA 0.164 4.504 4.340 0.000 0.000 0.264 102 R C 1.379 177.637 176.300 -0.071 0.000 1.026 102 R CA 0.889 56.952 56.100 -0.062 0.000 1.121 102 R CB 0.150 30.417 30.300 -0.055 0.000 0.999 102 R HN 1.093 nan 8.270 nan 0.000 0.449 103 G N 0.768 109.538 108.800 -0.050 0.000 2.305 103 G HA2 -0.237 3.723 3.960 0.000 0.000 0.287 103 G HA3 -0.237 3.723 3.960 0.000 0.000 0.287 103 G C -0.445 174.384 174.900 -0.117 0.000 1.036 103 G CA 0.497 45.562 45.100 -0.058 0.000 0.887 103 G HN 0.381 nan 8.290 nan 0.000 0.505 104 V N -0.042 119.770 119.914 -0.169 0.000 2.623 104 V HA 0.684 4.804 4.120 0.000 0.000 0.304 104 V C 0.669 176.586 176.094 -0.295 0.000 1.054 104 V CA -0.565 61.531 62.300 -0.340 0.000 0.882 104 V CB 0.858 32.343 31.823 -0.562 0.000 1.002 104 V HN 0.704 nan 8.190 nan 0.000 0.424 105 Y N 1.681 121.959 120.300 -0.036 0.000 2.909 105 Y HA -0.354 4.196 4.550 0.000 0.000 0.465 105 Y C 1.282 177.167 175.900 -0.024 0.000 1.206 105 Y CA 0.523 58.605 58.100 -0.028 0.000 2.474 105 Y CB -0.886 37.556 38.460 -0.029 0.000 1.242 105 Y HN 0.646 nan 8.280 nan 0.000 0.634 106 D N 1.110 121.620 120.400 0.184 0.000 2.420 106 D HA 0.183 4.823 4.640 0.000 0.000 0.233 106 D C 0.167 176.490 176.300 0.038 0.000 1.017 106 D CA 1.288 55.334 54.000 0.076 0.000 0.951 106 D CB -0.469 40.361 40.800 0.050 0.000 0.877 106 D HN 0.614 nan 8.370 nan 0.000 0.528 107 A N 0.439 123.282 122.820 0.038 0.000 2.253 107 A HA 0.675 4.995 4.320 0.000 0.000 0.316 107 A C 0.092 177.674 177.584 -0.004 0.000 1.327 107 A CA -0.607 51.431 52.037 0.002 0.000 0.917 107 A CB 0.678 19.671 19.000 -0.011 0.000 1.162 107 A HN 0.115 nan 8.150 nan 0.000 0.535 108 A N 2.794 125.618 122.820 0.007 0.000 2.301 108 A HA 0.658 4.978 4.320 0.000 0.000 0.298 108 A C 0.941 178.539 177.584 0.022 0.000 1.185 108 A CA 0.142 52.187 52.037 0.013 0.000 0.830 108 A CB 0.153 19.166 19.000 0.022 0.000 1.112 108 A HN 1.626 nan 8.150 nan 0.000 0.508 109 G N 0.566 109.376 108.800 0.017 0.000 2.825 109 G HA2 0.361 4.321 3.960 0.000 0.000 0.241 109 G HA3 0.361 4.321 3.960 0.000 0.000 0.241 109 G C 0.152 175.085 174.900 0.055 0.000 1.239 109 G CA -0.212 44.908 45.100 0.034 0.000 0.859 109 G HN 1.009 nan 8.290 nan 0.000 0.598 110 V N 0.528 120.492 119.914 0.084 0.000 2.572 110 V HA 0.147 4.267 4.120 0.000 0.000 0.291 110 V C 0.819 176.940 176.094 0.046 0.000 1.039 110 V CA -0.295 62.056 62.300 0.085 0.000 1.055 110 V CB 1.000 32.900 31.823 0.128 0.000 0.969 110 V HN 0.729 nan 8.190 nan 0.000 0.482 111 K N 3.284 123.706 120.400 0.037 0.000 2.297 111 K HA 0.190 4.510 4.320 0.000 0.000 0.286 111 K C 0.091 176.697 176.600 0.009 0.000 1.053 111 K CA -0.126 56.174 56.287 0.022 0.000 0.940 111 K CB 0.158 32.671 32.500 0.022 0.000 1.019 111 K HN 0.816 nan 8.250 nan 0.000 0.475 112 D N 1.046 121.448 120.400 0.003 0.000 3.076 112 D HA -0.186 4.454 4.640 0.000 0.000 0.218 112 D C -0.578 175.711 176.300 -0.018 0.000 1.156 112 D CA 0.925 54.922 54.000 -0.006 0.000 0.921 112 D CB -0.623 40.174 40.800 -0.005 0.000 1.113 112 D HN 0.580 nan 8.370 nan 0.000 0.418 113 R N 0.198 120.685 120.500 -0.022 0.000 2.457 113 R HA 0.484 4.824 4.340 0.000 0.000 0.284 113 R C 0.932 177.206 176.300 -0.044 0.000 1.024 113 R CA -0.166 55.903 56.100 -0.051 0.000 1.025 113 R CB 0.695 30.947 30.300 -0.080 0.000 1.063 113 R HN -0.045 nan 8.270 nan 0.000 0.493 114 K N 0.883 121.248 120.400 -0.057 0.000 2.585 114 K HA 0.158 4.478 4.320 0.000 0.000 0.210 114 K C 0.601 177.172 176.600 -0.048 0.000 1.504 114 K CA -0.367 55.895 56.287 -0.041 0.000 1.029 114 K CB 0.500 32.981 32.500 -0.031 0.000 1.332 114 K HN 0.295 nan 8.250 nan 0.000 0.569 115 K N 1.741 122.098 120.400 -0.072 0.000 2.867 115 K HA 0.083 4.403 4.320 0.000 0.000 0.318 115 K C 0.468 177.028 176.600 -0.065 0.000 1.081 115 K CA 0.698 56.943 56.287 -0.070 0.000 1.275 115 K CB -0.527 31.920 32.500 -0.089 0.000 1.472 115 K HN 0.105 nan 8.250 nan 0.000 0.514 116 S N 1.332 116.987 115.700 -0.074 0.000 2.515 116 S HA 0.137 4.607 4.470 0.000 0.000 0.285 116 S C 0.632 175.226 174.600 -0.009 0.000 1.265 116 S CA -0.031 58.152 58.200 -0.029 0.000 1.079 116 S CB 0.557 63.755 63.200 -0.002 0.000 0.877 116 S HN 0.346 nan 8.310 nan 0.000 0.493 117 R N 1.328 121.849 120.500 0.035 0.000 2.521 117 R HA 0.153 4.493 4.340 0.000 0.000 0.289 117 R C 2.162 178.514 176.300 0.086 0.000 0.936 117 R CA 0.460 56.599 56.100 0.066 0.000 1.089 117 R CB -0.075 30.241 30.300 0.026 0.000 1.348 117 R HN 0.689 nan 8.270 nan 0.000 0.536 118 S N 1.753 117.495 115.700 0.069 0.000 2.378 118 S HA -0.144 4.326 4.470 0.000 0.000 0.221 118 S C 0.566 175.212 174.600 0.077 0.000 1.037 118 S CA 1.278 59.510 58.200 0.054 0.000 1.069 118 S CB -0.004 63.222 63.200 0.044 0.000 1.006 118 S HN 0.163 nan 8.310 nan 0.000 0.423 119 K N 0.107 120.583 120.400 0.125 0.000 2.469 119 K HA 0.074 4.394 4.320 0.000 0.000 0.274 119 K C -0.019 176.777 176.600 0.326 0.000 0.983 119 K CA 0.536 56.909 56.287 0.144 0.000 0.974 119 K CB -0.104 32.541 32.500 0.242 0.000 0.913 119 K HN 0.555 nan 8.250 nan 0.000 0.493 120 Y N -0.310 119.983 120.300 -0.012 0.000 4.894 120 Y HA -0.275 4.275 4.550 0.000 0.000 0.270 120 Y C 1.287 177.177 175.900 -0.016 0.000 0.930 120 Y CA 1.067 59.161 58.100 -0.010 0.000 1.814 120 Y CB -2.151 36.306 38.460 -0.005 0.000 1.235 120 Y HN 1.070 nan 8.280 nan 0.000 0.480 121 G N -0.269 108.590 108.800 0.099 0.000 2.200 121 G HA2 -0.354 3.606 3.960 0.000 0.000 0.268 121 G HA3 -0.354 3.606 3.960 0.000 0.000 0.268 121 G C 0.308 175.226 174.900 0.030 0.000 0.986 121 G CA 0.836 45.954 45.100 0.031 0.000 0.677 121 G HN 0.625 nan 8.290 nan 0.000 0.532 122 T N 2.255 116.842 114.554 0.054 0.000 2.919 122 T HA 0.409 4.759 4.350 0.000 0.000 0.302 122 T C 0.823 175.533 174.700 0.017 0.000 1.031 122 T CA -0.123 61.996 62.100 0.032 0.000 1.127 122 T CB 1.082 69.971 68.868 0.034 0.000 0.952 122 T HN 0.239 nan 8.240 nan 0.000 0.540 123 K N 2.052 122.457 120.400 0.007 0.000 2.319 123 K HA 0.163 4.483 4.320 0.000 0.000 0.265 123 K C 0.288 176.889 176.600 0.002 0.000 1.000 123 K CA -0.551 55.737 56.287 0.002 0.000 0.943 123 K CB 0.575 33.075 32.500 -0.001 0.000 0.950 123 K HN 0.437 nan 8.250 nan 0.000 0.485 124 K N 3.308 123.708 120.400 0.000 0.000 2.368 124 K HA 0.104 4.424 4.320 0.000 0.000 0.282 124 K C -1.992 174.607 176.600 -0.002 0.000 1.035 124 K CA -0.804 55.482 56.287 -0.001 0.000 0.973 124 K CB 0.165 32.664 32.500 -0.001 0.000 0.957 124 K HN 0.372 nan 8.250 nan 0.000 0.474 125 P HA 0.378 nan 4.420 nan 0.000 0.289 125 P C -1.425 175.873 177.300 -0.003 0.000 1.300 125 P CA -0.764 62.335 63.100 -0.003 0.000 0.828 125 P CB 1.027 32.724 31.700 -0.004 0.000 1.235 126 K N 0.092 120.490 120.400 -0.003 0.000 2.138 126 K HA 0.222 4.542 4.320 0.000 0.000 0.263 126 K C 0.960 177.558 176.600 -0.003 0.000 0.965 126 K CA -0.181 56.105 56.287 -0.003 0.000 0.868 126 K CB 0.872 33.371 32.500 -0.002 0.000 1.083 126 K HN 0.215 nan 8.250 nan 0.000 0.443 127 E N 2.209 122.407 120.200 -0.003 0.000 2.086 127 E HA 0.072 4.422 4.350 0.000 0.000 0.190 127 E C -0.335 176.263 176.600 -0.003 0.000 0.975 127 E CA 1.028 57.426 56.400 -0.004 0.000 0.813 127 E CB -0.163 29.535 29.700 -0.004 0.000 0.768 127 E HN 0.714 nan 8.360 nan 0.000 0.457 128 A N 0.738 123.556 122.820 -0.003 0.000 2.089 128 A HA 0.082 4.402 4.320 0.000 0.000 0.260 128 A C 0.212 177.795 177.584 -0.002 0.000 1.378 128 A CA 0.658 52.693 52.037 -0.002 0.000 0.714 128 A CB -1.654 17.344 19.000 -0.002 0.000 1.180 128 A HN 0.521 nan 8.150 nan 0.000 0.304 129 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