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 3ogy_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 -0.001 0.000 1.155 5 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 5 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 6 T N -1.588 112.966 114.554 -0.001 0.000 2.816 6 T HA 0.325 4.675 4.350 0.000 0.000 0.282 6 T C 1.478 176.177 174.700 -0.001 0.000 0.993 6 T CA -0.770 61.329 62.100 -0.001 0.000 0.994 6 T CB 0.553 69.420 68.868 -0.001 0.000 1.025 6 T HN 0.247 nan 8.240 nan 0.000 0.529 7 I N 1.369 121.938 120.570 -0.001 0.000 2.127 7 I HA -0.173 3.997 4.170 0.000 0.000 0.241 7 I C 2.677 178.793 176.117 -0.001 0.000 1.075 7 I CA 1.481 62.780 61.300 -0.001 0.000 1.334 7 I CB -1.505 36.495 38.000 -0.001 0.000 1.040 7 I HN 0.760 nan 8.210 nan 0.000 0.405 8 N N 0.882 119.582 118.700 -0.001 0.000 2.094 8 N HA -0.231 4.509 4.740 0.000 0.000 0.191 8 N C 1.839 177.348 175.510 -0.001 0.000 1.023 8 N CA 1.450 54.499 53.050 -0.001 0.000 0.857 8 N CB -0.125 38.361 38.487 -0.001 0.000 1.013 8 N HN 0.474 nan 8.380 nan 0.000 0.426 9 Q N 0.238 120.038 119.800 -0.001 0.000 2.077 9 Q HA -0.143 4.197 4.340 0.000 0.000 0.206 9 Q C 2.302 178.301 176.000 -0.001 0.000 0.989 9 Q CA 1.145 56.948 55.803 -0.001 0.000 0.853 9 Q CB -0.207 28.530 28.738 -0.001 0.000 0.907 9 Q HN 0.432 nan 8.270 nan 0.000 0.418 10 L N 0.055 121.278 121.223 -0.001 0.000 2.042 10 L HA -0.194 4.146 4.340 0.000 0.000 0.210 10 L C 2.419 179.288 176.870 -0.001 0.000 1.076 10 L CA 0.998 55.838 54.840 -0.001 0.000 0.749 10 L CB -0.711 41.347 42.059 -0.001 0.000 0.893 10 L HN 0.135 nan 8.230 nan 0.000 0.432 11 V N -0.140 119.773 119.914 -0.001 0.000 2.594 11 V HA -0.248 3.872 4.120 0.000 0.000 0.253 11 V C 2.548 178.642 176.094 -0.001 0.000 1.069 11 V CA 1.581 63.880 62.300 -0.001 0.000 1.082 11 V CB -0.587 31.235 31.823 -0.001 0.000 0.680 11 V HN 0.450 nan 8.190 nan 0.000 0.469 12 R N -0.180 120.319 120.500 -0.001 0.000 2.029 12 R HA 0.039 4.379 4.340 0.000 0.000 0.210 12 R C 2.387 178.687 176.300 -0.001 0.000 1.272 12 R CA 0.576 56.675 56.100 -0.001 0.000 0.998 12 R CB -0.606 29.694 30.300 -0.001 0.000 0.823 12 R HN 0.185 nan 8.270 nan 0.000 0.481 13 K N 0.312 120.712 120.400 -0.001 0.000 2.020 13 K HA -0.051 4.269 4.320 0.000 0.000 0.212 13 K C 0.987 177.586 176.600 -0.001 0.000 1.050 13 K CA 1.354 57.640 56.287 -0.001 0.000 0.929 13 K CB -0.923 31.577 32.500 -0.001 0.000 0.714 13 K HN 0.646 nan 8.250 nan 0.000 0.443 14 G N 0.123 108.923 108.800 -0.001 0.000 2.795 14 G HA2 -0.209 3.751 3.960 0.000 0.000 0.664 14 G HA3 -0.209 3.751 3.960 0.000 0.000 0.664 14 G C -1.060 173.839 174.900 -0.001 0.000 1.381 14 G CA -0.556 44.543 45.100 -0.001 0.000 0.853 14 G HN 0.086 nan 8.290 nan 0.000 0.545 15 R N 0.388 120.887 120.500 -0.001 0.000 2.457 15 R HA 0.458 4.798 4.340 0.000 0.000 0.284 15 R C 0.400 176.699 176.300 -0.002 0.000 1.024 15 R CA -0.592 55.507 56.100 -0.002 0.000 1.025 15 R CB 1.277 31.576 30.300 -0.002 0.000 1.063 15 R HN 0.769 nan 8.270 nan 0.000 0.493 16 E N 2.413 122.612 120.200 -0.002 0.000 2.109 16 E HA 0.081 4.431 4.350 0.000 0.000 0.278 16 E C -0.603 175.996 176.600 -0.002 0.000 0.954 16 E CA -0.652 55.747 56.400 -0.002 0.000 0.779 16 E CB 0.797 30.496 29.700 -0.002 0.000 1.093 16 E HN 0.012 nan 8.360 nan 0.000 0.401 17 K N 3.662 124.060 120.400 -0.002 0.000 2.401 17 K HA 0.011 4.331 4.320 0.000 0.000 0.278 17 K C 1.185 177.784 176.600 -0.003 0.000 1.018 17 K CA 0.116 56.401 56.287 -0.003 0.000 0.981 17 K CB 1.199 33.697 32.500 -0.003 0.000 0.933 17 K HN 0.525 nan 8.250 nan 0.000 0.477 18 V N 2.443 122.355 119.914 -0.004 0.000 2.220 18 V HA -0.117 4.003 4.120 0.000 0.000 0.242 18 V C 0.782 176.873 176.094 -0.004 0.000 1.041 18 V CA 1.174 63.472 62.300 -0.004 0.000 0.990 18 V CB -0.867 30.953 31.823 -0.005 0.000 0.634 18 V HN 1.096 nan 8.190 nan 0.000 0.452 19 R N 0.897 121.394 120.500 -0.005 0.000 1.181 19 R HA -0.109 4.231 4.340 0.000 0.000 0.422 19 R C -0.715 175.582 176.300 -0.006 0.000 1.335 19 R CA 0.630 56.727 56.100 -0.005 0.000 1.047 19 R CB -0.446 29.852 30.300 -0.003 0.000 3.189 19 R HN 0.954 nan 8.270 nan 0.000 0.504 20 K N 3.619 124.014 120.400 -0.008 0.000 2.328 20 K HA 0.455 4.775 4.320 0.000 0.000 0.246 20 K C -1.080 175.514 176.600 -0.010 0.000 0.955 20 K CA -1.021 55.260 56.287 -0.010 0.000 0.817 20 K CB 1.527 34.020 32.500 -0.013 0.000 1.208 20 K HN 0.304 nan 8.250 nan 0.000 0.432 21 K N 1.091 121.484 120.400 -0.011 0.000 2.310 21 K HA 0.094 4.414 4.320 0.000 0.000 0.290 21 K C -0.161 176.430 176.600 -0.016 0.000 1.077 21 K CA 0.018 56.299 56.287 -0.010 0.000 0.922 21 K CB 0.875 33.370 32.500 -0.009 0.000 1.057 21 K HN 0.655 nan 8.250 nan 0.000 0.479 22 S N 3.209 118.900 115.700 -0.014 0.000 2.946 22 S HA -0.085 4.385 4.470 0.000 0.000 0.349 22 S C 1.055 175.637 174.600 -0.031 0.000 1.189 22 S CA 0.068 58.255 58.200 -0.021 0.000 1.285 22 S CB -0.111 63.081 63.200 -0.013 0.000 1.010 22 S HN 0.575 nan 8.310 nan 0.000 0.538 23 K N 3.256 123.626 120.400 -0.051 0.000 2.520 23 K HA 0.003 4.323 4.320 0.000 0.000 0.197 23 K C -0.283 176.244 176.600 -0.122 0.000 1.043 23 K CA 0.679 56.920 56.287 -0.078 0.000 0.944 23 K CB 0.115 32.564 32.500 -0.086 0.000 0.770 23 K HN 0.508 nan 8.250 nan 0.000 0.480 24 V N 2.334 122.193 119.914 -0.091 0.000 2.555 24 V HA 0.135 4.255 4.120 0.000 0.000 0.283 24 V C -2.569 173.548 176.094 0.038 0.000 1.020 24 V CA -1.248 60.996 62.300 -0.093 0.000 0.883 24 V CB 1.806 33.545 31.823 -0.141 0.000 1.030 24 V HN 0.045 nan 8.190 nan 0.000 0.448 25 P HA 0.234 nan 4.420 nan 0.000 0.237 25 P C 0.524 177.799 177.300 -0.042 0.000 1.788 25 P CA -0.059 63.053 63.100 0.020 0.000 1.061 25 P CB 0.762 32.474 31.700 0.020 0.000 1.967 26 A N 3.331 126.180 122.820 0.048 0.000 2.310 26 A HA 0.202 4.522 4.320 0.000 0.000 0.230 26 A C 0.618 178.114 177.584 -0.146 0.000 1.294 26 A CA 0.024 52.026 52.037 -0.059 0.000 0.898 26 A CB -0.655 18.378 19.000 0.055 0.000 0.917 26 A HN 0.333 nan 8.150 nan 0.000 0.491 27 L N -2.526 118.585 121.223 -0.187 0.000 0.588 27 L HA -0.207 4.133 4.340 0.000 0.000 0.356 27 L C 0.786 177.611 176.870 -0.076 0.000 0.994 27 L CA 1.227 55.971 54.840 -0.160 0.000 1.223 27 L CB -1.210 40.727 42.059 -0.202 0.000 0.021 27 L HN 0.712 nan 8.230 nan 0.000 0.092 28 K N 0.228 120.601 120.400 -0.045 0.000 3.371 28 K HA -0.233 4.087 4.320 0.000 0.000 0.263 28 K C 1.082 177.665 176.600 -0.028 0.000 0.829 28 K CA 1.083 57.356 56.287 -0.024 0.000 0.606 28 K CB -1.655 30.837 32.500 -0.014 0.000 1.552 28 K HN 1.133 nan 8.250 nan 0.000 0.465 29 G N 0.120 108.898 108.800 -0.035 0.000 2.410 29 G HA2 -0.224 3.736 3.960 0.000 0.000 0.286 29 G HA3 -0.224 3.736 3.960 0.000 0.000 0.286 29 G C 0.284 175.153 174.900 -0.051 0.000 0.884 29 G CA 0.472 45.548 45.100 -0.042 0.000 1.130 29 G HN 0.720 nan 8.290 nan 0.000 0.492 30 A N 0.416 123.204 122.820 -0.054 0.000 2.302 30 A HA 0.782 5.102 4.320 0.000 0.000 0.285 30 A C 0.035 177.540 177.584 -0.132 0.000 1.105 30 A CA -0.749 51.256 52.037 -0.054 0.000 0.816 30 A CB 0.751 19.741 19.000 -0.015 0.000 1.067 30 A HN 0.204 nan 8.150 nan 0.000 0.489 31 P HA -0.001 nan 4.420 nan 0.000 0.215 31 P C -0.419 176.303 177.300 -0.963 0.000 1.157 31 P CA 1.394 64.149 63.100 -0.575 0.000 0.868 31 P CB -0.003 31.473 31.700 -0.375 0.000 0.788 32 F N -3.429 116.529 119.950 0.014 0.000 2.645 32 F HA 0.595 5.122 4.527 0.000 0.000 0.310 32 F C 0.205 176.010 175.800 0.008 0.000 1.102 32 F CA -1.154 56.856 58.000 0.017 0.000 0.952 32 F CB 1.442 40.450 39.000 0.012 0.000 1.326 32 F HN -0.511 nan 8.300 nan 0.000 0.456 33 R N 0.927 121.541 120.500 0.190 0.000 2.740 33 R HA 0.574 4.914 4.340 0.000 0.000 0.282 33 R C -1.113 175.248 176.300 0.101 0.000 0.969 33 R CA -0.846 55.304 56.100 0.084 0.000 0.918 33 R CB 1.939 32.221 30.300 -0.030 0.000 1.175 33 R HN 0.763 nan 8.270 nan 0.000 0.464 34 R N 1.332 121.887 120.500 0.092 0.000 2.457 34 R HA 0.713 5.053 4.340 0.000 0.000 0.284 34 R C -0.776 175.545 176.300 0.035 0.000 1.024 34 R CA -0.235 55.932 56.100 0.110 0.000 1.025 34 R CB 1.249 31.606 30.300 0.096 0.000 1.063 34 R HN 0.806 nan 8.270 nan 0.000 0.493 35 G N 1.119 109.941 108.800 0.036 0.000 2.608 35 G HA2 0.468 4.428 3.960 0.000 0.000 0.291 35 G HA3 0.468 4.428 3.960 0.000 0.000 0.291 35 G C -1.818 173.079 174.900 -0.006 0.000 1.425 35 G CA -0.554 44.544 45.100 -0.004 0.000 0.787 35 G HN 0.466 nan 8.290 nan 0.000 0.484 36 V N -0.515 119.383 119.914 -0.027 0.000 2.680 36 V HA 0.415 4.535 4.120 0.000 0.000 0.309 36 V C 0.241 176.312 176.094 -0.040 0.000 1.052 36 V CA -0.847 61.432 62.300 -0.035 0.000 0.908 36 V CB 1.555 33.339 31.823 -0.065 0.000 1.001 36 V HN 0.988 nan 8.190 nan 0.000 0.431 37 C N 2.557 121.840 119.300 -0.027 0.000 2.662 37 C HA 0.340 4.801 4.460 0.000 0.000 0.420 37 C C 1.820 176.777 174.990 -0.056 0.000 1.314 37 C CA 0.696 59.698 59.018 -0.026 0.000 1.963 37 C CB 0.515 28.254 27.740 -0.002 0.000 2.686 37 C HN 1.103 nan 8.230 nan 0.000 0.609 38 T N 1.276 115.805 114.554 -0.042 0.000 3.138 38 T HA 0.193 4.543 4.350 0.000 0.000 0.245 38 T C 0.247 174.939 174.700 -0.013 0.000 0.982 38 T CA 0.552 62.621 62.100 -0.051 0.000 1.134 38 T CB 0.246 69.087 68.868 -0.046 0.000 1.032 38 T HN 0.488 nan 8.240 nan 0.000 0.442 39 V N 1.503 121.416 119.914 -0.003 0.000 2.919 39 V HA 0.753 4.873 4.120 0.000 0.000 0.316 39 V C -0.787 175.314 176.094 0.011 0.000 1.077 39 V CA -0.790 61.518 62.300 0.012 0.000 0.977 39 V CB 2.062 33.892 31.823 0.013 0.000 1.039 39 V HN 0.060 nan 8.190 nan 0.000 0.441 40 V N 3.466 123.394 119.914 0.024 0.000 2.538 40 V HA 0.453 4.573 4.120 0.000 0.000 0.265 40 V C -0.006 176.112 176.094 0.041 0.000 0.977 40 V CA -0.296 62.016 62.300 0.021 0.000 0.852 40 V CB 1.084 32.932 31.823 0.043 0.000 1.058 40 V HN 0.896 nan 8.190 nan 0.000 0.462 41 R N 1.647 122.164 120.500 0.029 0.000 3.112 41 R HA 0.782 5.122 4.340 0.000 0.000 0.227 41 R C -0.552 175.775 176.300 0.046 0.000 1.519 41 R CA -0.212 55.912 56.100 0.040 0.000 1.051 41 R CB 2.237 32.557 30.300 0.034 0.000 1.652 41 R HN 0.545 nan 8.270 nan 0.000 0.517 42 T N -0.020 114.564 114.554 0.050 0.000 2.949 42 T HA 0.431 4.781 4.350 0.000 0.000 0.300 42 T C -0.381 174.354 174.700 0.057 0.000 0.988 42 T CA -0.659 61.476 62.100 0.059 0.000 0.993 42 T CB 0.667 69.573 68.868 0.064 0.000 0.984 42 T HN 0.399 nan 8.240 nan 0.000 0.442 43 V N 2.260 122.215 119.914 0.068 0.000 3.096 43 V HA 0.976 5.096 4.120 0.000 0.000 0.319 43 V C 0.291 176.424 176.094 0.065 0.000 1.082 43 V CA -0.535 61.802 62.300 0.061 0.000 1.022 43 V CB 1.340 33.200 31.823 0.061 0.000 1.103 43 V HN 1.117 nan 8.190 nan 0.000 0.455 44 T N -0.161 114.423 114.554 0.050 0.000 2.859 44 T HA 0.742 5.092 4.350 0.000 0.000 0.281 44 T C -2.530 172.193 174.700 0.039 0.000 1.005 44 T CA -1.810 60.318 62.100 0.046 0.000 1.025 44 T CB 1.246 70.135 68.868 0.035 0.000 0.977 44 T HN 0.736 nan 8.240 nan 0.000 0.458 45 P HA 0.312 nan 4.420 nan 0.000 0.275 45 P C 0.271 177.581 177.300 0.016 0.000 1.270 45 P CA -0.732 62.382 63.100 0.025 0.000 0.791 45 P CB 0.657 32.371 31.700 0.024 0.000 1.089 46 K N 0.099 120.503 120.400 0.008 0.000 3.283 46 K HA 0.136 4.456 4.320 0.000 0.000 0.249 46 K C 1.632 178.234 176.600 0.004 0.000 1.008 46 K CA -0.458 55.832 56.287 0.004 0.000 1.687 46 K CB -0.207 32.292 32.500 -0.002 0.000 2.788 46 K HN 0.134 nan 8.250 nan 0.000 0.849 47 K N 0.371 120.772 120.400 0.001 0.000 1.975 47 K HA -0.144 4.176 4.320 0.000 0.000 0.230 47 K C -1.138 175.464 176.600 0.003 0.000 1.044 47 K CA 2.184 58.472 56.287 0.001 0.000 1.022 47 K CB -0.965 31.534 32.500 -0.001 0.000 0.739 47 K HN 0.358 nan 8.250 nan 0.000 0.446 48 P HA 0.190 nan 4.420 nan 0.000 0.259 48 P C -1.021 176.283 177.300 0.006 0.000 1.530 48 P CA 0.106 63.209 63.100 0.004 0.000 1.022 48 P CB 0.100 31.801 31.700 0.002 0.000 1.514 49 N N -0.780 117.924 118.700 0.007 0.000 2.741 49 N HA 0.549 5.289 4.740 0.000 0.000 0.310 49 N C -0.997 174.522 175.510 0.015 0.000 1.295 49 N CA -0.658 52.399 53.050 0.011 0.000 0.893 49 N CB 1.196 39.689 38.487 0.010 0.000 1.247 49 N HN -0.181 nan 8.380 nan 0.000 0.596 50 S N -0.660 115.052 115.700 0.021 0.000 2.579 50 S HA 0.679 5.149 4.470 0.000 0.000 0.290 50 S C -1.868 172.752 174.600 0.033 0.000 1.123 50 S CA -0.205 58.010 58.200 0.025 0.000 0.894 50 S CB 0.979 64.192 63.200 0.021 0.000 1.095 50 S HN 0.868 nan 8.310 nan 0.000 0.450 51 A N 2.959 125.802 122.820 0.040 0.000 2.462 51 A HA 0.635 4.955 4.320 0.000 0.000 0.299 51 A C -2.327 175.292 177.584 0.057 0.000 1.047 51 A CA -0.652 51.416 52.037 0.052 0.000 0.581 51 A CB 0.190 19.230 19.000 0.065 0.000 1.466 51 A HN 0.987 nan 8.150 nan 0.000 0.616 52 L N 0.773 122.038 121.223 0.072 0.000 2.480 52 L HA 0.378 4.718 4.340 0.000 0.000 0.253 52 L C -0.424 176.509 176.870 0.104 0.000 1.324 52 L CA -0.657 54.228 54.840 0.075 0.000 0.916 52 L CB 1.177 43.272 42.059 0.059 0.000 1.160 52 L HN 0.631 nan 8.230 nan 0.000 0.503 53 R N 1.256 121.838 120.500 0.137 0.000 2.537 53 R HA 0.172 4.512 4.340 0.000 0.000 0.280 53 R C -0.254 176.127 176.300 0.134 0.000 1.058 53 R CA -0.099 56.133 56.100 0.219 0.000 1.057 53 R CB 0.193 30.702 30.300 0.348 0.000 0.973 53 R HN 0.087 nan 8.270 nan 0.000 0.438 54 K N 2.129 122.554 120.400 0.041 0.000 2.276 54 K HA 0.326 4.646 4.320 0.000 0.000 0.285 54 K C -0.610 175.862 176.600 -0.212 0.000 1.062 54 K CA -0.286 55.972 56.287 -0.049 0.000 0.918 54 K CB 0.854 33.361 32.500 0.012 0.000 1.055 54 K HN 0.425 nan 8.250 nan 0.000 0.477 55 V N -0.790 119.060 119.914 -0.106 0.000 3.167 55 V HA 0.957 5.077 4.120 0.000 0.000 0.310 55 V C -0.961 175.083 176.094 -0.084 0.000 1.207 55 V CA -1.504 60.741 62.300 -0.091 0.000 1.059 55 V CB 2.034 33.874 31.823 0.027 0.000 1.079 55 V HN 0.600 nan 8.190 nan 0.000 0.446 56 A N 0.756 123.542 122.820 -0.056 0.000 2.408 56 A HA 0.710 5.030 4.320 0.000 0.000 0.295 56 A C -0.675 176.904 177.584 -0.009 0.000 1.040 56 A CA -0.755 51.257 52.037 -0.042 0.000 0.707 56 A CB 1.389 20.346 19.000 -0.071 0.000 1.235 56 A HN 0.812 nan 8.150 nan 0.000 0.418 57 K N 1.299 121.698 120.400 -0.002 0.000 2.339 57 K HA 0.482 4.802 4.320 0.000 0.000 0.286 57 K C -0.830 175.763 176.600 -0.012 0.000 1.050 57 K CA -0.052 56.237 56.287 0.002 0.000 0.956 57 K CB 1.132 33.636 32.500 0.006 0.000 0.990 57 K HN 0.433 nan 8.250 nan 0.000 0.475 58 V N 3.642 123.547 119.914 -0.017 0.000 2.487 58 V HA 0.272 4.392 4.120 0.000 0.000 0.298 58 V C -0.266 175.809 176.094 -0.031 0.000 1.028 58 V CA -1.022 61.260 62.300 -0.029 0.000 0.860 58 V CB 1.501 33.302 31.823 -0.036 0.000 0.991 58 V HN 0.619 nan 8.190 nan 0.000 0.427 59 R N 4.781 125.262 120.500 -0.032 0.000 2.242 59 R HA 0.334 4.674 4.340 0.000 0.000 0.334 59 R C -0.336 175.950 176.300 -0.023 0.000 1.071 59 R CA -0.136 55.949 56.100 -0.025 0.000 0.922 59 R CB -0.143 30.134 30.300 -0.040 0.000 1.023 59 R HN 0.557 nan 8.270 nan 0.000 0.458 60 L N 2.839 124.057 121.223 -0.009 0.000 2.468 60 L HA 0.088 4.428 4.340 0.000 0.000 0.253 60 L C 1.718 178.586 176.870 -0.003 0.000 1.237 60 L CA 0.768 55.596 54.840 -0.020 0.000 0.823 60 L CB 0.483 42.524 42.059 -0.031 0.000 1.124 60 L HN 0.940 nan 8.230 nan 0.000 0.504 61 T N -3.589 110.960 114.554 -0.009 0.000 2.951 61 T HA -0.064 4.286 4.350 0.000 0.000 0.268 61 T C 1.037 175.751 174.700 0.023 0.000 1.073 61 T CA 0.846 62.946 62.100 -0.001 0.000 1.134 61 T CB -0.289 68.577 68.868 -0.004 0.000 0.884 61 T HN 0.531 nan 8.240 nan 0.000 0.479 62 S N 0.946 116.672 115.700 0.043 0.000 2.699 62 S HA 0.535 5.005 4.470 0.000 0.000 0.251 62 S C 1.793 176.527 174.600 0.224 0.000 1.179 62 S CA -0.270 57.999 58.200 0.116 0.000 1.200 62 S CB -0.655 62.591 63.200 0.076 0.000 0.848 62 S HN 0.870 nan 8.310 nan 0.000 0.472 63 G N 0.475 109.341 108.800 0.110 0.000 2.366 63 G HA2 -0.409 3.551 3.960 0.000 0.000 0.263 63 G HA3 -0.409 3.551 3.960 0.000 0.000 0.263 63 G C 0.306 175.241 174.900 0.058 0.000 0.986 63 G CA 0.887 46.022 45.100 0.059 0.000 0.632 63 G HN 0.580 nan 8.290 nan 0.000 0.555 64 Y N 0.241 120.517 120.300 -0.041 0.000 2.360 64 Y HA 0.483 5.033 4.550 0.000 0.000 0.433 64 Y C 1.232 177.099 175.900 -0.054 0.000 1.305 64 Y CA 0.805 58.878 58.100 -0.046 0.000 1.980 64 Y CB 0.285 38.706 38.460 -0.064 0.000 1.700 64 Y HN 0.317 nan 8.280 nan 0.000 0.700 65 E N -0.012 120.282 120.200 0.157 0.000 2.748 65 E HA 0.473 4.823 4.350 0.000 0.000 0.320 65 E C -2.211 174.424 176.600 0.057 0.000 0.996 65 E CA -0.366 56.066 56.400 0.055 0.000 0.835 65 E CB 1.186 30.897 29.700 0.019 0.000 1.265 65 E HN 0.378 nan 8.360 nan 0.000 0.420 66 V N -0.092 119.827 119.914 0.008 0.000 3.007 66 V HA 0.708 4.828 4.120 0.000 0.000 0.311 66 V C 0.149 176.271 176.094 0.047 0.000 1.120 66 V CA -0.765 61.559 62.300 0.041 0.000 0.980 66 V CB 1.373 33.178 31.823 -0.030 0.000 1.033 66 V HN 0.712 nan 8.190 nan 0.000 0.429 67 T N 0.453 115.060 114.554 0.089 0.000 2.907 67 T HA 0.794 5.144 4.350 0.000 0.000 0.298 67 T C 0.040 174.810 174.700 0.117 0.000 1.017 67 T CA 0.273 62.419 62.100 0.078 0.000 1.118 67 T CB 1.198 70.109 68.868 0.073 0.000 0.948 67 T HN 2.038 nan 8.240 nan 0.000 0.531 68 A N 1.921 124.792 122.820 0.085 0.000 2.539 68 A HA 0.626 4.946 4.320 0.000 0.000 0.296 68 A C -1.459 176.178 177.584 0.089 0.000 1.073 68 A CA -1.039 51.063 52.037 0.108 0.000 0.700 68 A CB 1.207 20.271 19.000 0.106 0.000 1.296 68 A HN 0.882 nan 8.150 nan 0.000 0.405 69 Y N 0.851 121.128 120.300 -0.039 0.000 2.299 69 Y HA 0.588 5.138 4.550 0.000 0.000 0.326 69 Y C -0.482 175.478 175.900 0.100 0.000 1.164 69 Y CA -0.512 57.589 58.100 0.002 0.000 1.234 69 Y CB 0.908 39.304 38.460 -0.108 0.000 1.219 69 Y HN 0.456 nan 8.280 nan 0.000 0.497 70 I N 8.819 128.888 120.570 -0.834 0.000 2.307 70 I HA 0.314 4.484 4.170 0.000 0.000 0.287 70 I C -2.167 173.578 176.117 -0.619 0.000 1.054 70 I CA -2.545 58.408 61.300 -0.578 0.000 1.218 70 I CB 0.623 38.321 38.000 -0.504 0.000 1.398 70 I HN 0.526 nan 8.210 nan 0.000 0.475 71 P HA 0.350 nan 4.420 nan 0.000 0.271 71 P C 0.361 177.770 177.300 0.183 0.000 1.244 71 P CA 0.136 63.307 63.100 0.118 0.000 0.793 71 P CB 0.491 32.071 31.700 -0.201 0.000 0.984 72 G N 0.085 109.173 108.800 0.481 0.000 2.796 72 G HA2 -0.183 3.777 3.960 0.000 0.000 0.226 72 G HA3 -0.183 3.777 3.960 0.000 0.000 0.226 72 G C -1.090 173.948 174.900 0.229 0.000 1.381 72 G CA -0.653 44.741 45.100 0.490 0.000 0.867 72 G HN 0.545 nan 8.290 nan 0.000 0.552 73 E N 0.626 120.907 120.200 0.136 0.000 2.146 73 E HA 0.521 4.871 4.350 0.000 0.000 0.282 73 E C 0.664 177.305 176.600 0.068 0.000 0.989 73 E CA 0.244 56.694 56.400 0.083 0.000 0.799 73 E CB 1.146 30.868 29.700 0.036 0.000 1.088 73 E HN 2.063 nan 8.360 nan 0.000 0.397 74 G N 3.039 111.873 108.800 0.056 0.000 2.755 74 G HA2 -0.185 3.775 3.960 0.000 0.000 0.686 74 G HA3 -0.185 3.775 3.960 0.000 0.000 0.686 74 G C -0.510 174.429 174.900 0.064 0.000 1.427 74 G CA -0.119 44.981 45.100 -0.001 0.000 0.873 74 G HN 0.823 nan 8.290 nan 0.000 0.580 75 H N -0.718 118.355 119.070 0.004 0.000 3.054 75 H HA 0.700 5.256 4.556 0.000 0.000 0.271 75 H C -0.252 175.078 175.328 0.003 0.000 1.551 75 H CA -0.231 55.817 56.048 0.001 0.000 1.196 75 H CB 1.211 30.963 29.762 -0.016 0.000 1.867 75 H HN 1.181 nan 8.280 nan 0.000 0.637 76 N N 0.927 119.785 118.700 0.263 0.000 2.639 76 N HA 0.199 4.939 4.740 0.000 0.000 0.265 76 N C -1.517 174.124 175.510 0.218 0.000 1.689 76 N CA -0.313 52.832 53.050 0.157 0.000 0.813 76 N CB -0.001 38.532 38.487 0.077 0.000 1.353 76 N HN 0.477 nan 8.380 nan 0.000 0.510 77 L N 0.665 122.120 121.223 0.388 0.000 2.349 77 L HA 0.490 4.830 4.340 0.000 0.000 0.278 77 L C -0.022 176.932 176.870 0.140 0.000 0.996 77 L CA -0.428 54.512 54.840 0.166 0.000 0.825 77 L CB 2.126 44.181 42.059 -0.006 0.000 1.243 77 L HN 0.171 nan 8.230 nan 0.000 0.412 78 Q N 0.721 120.582 119.800 0.101 0.000 2.852 78 Q HA 0.216 4.556 4.340 0.000 0.000 0.262 78 Q C 0.383 176.451 176.000 0.113 0.000 1.051 78 Q CA -0.742 55.121 55.803 0.099 0.000 0.894 78 Q CB 1.913 30.701 28.738 0.084 0.000 1.381 78 Q HN 0.532 nan 8.270 nan 0.000 0.501 79 E N -0.307 119.985 120.200 0.154 0.000 2.396 79 E HA -0.203 4.147 4.350 0.000 0.000 0.200 79 E C 0.052 176.819 176.600 0.278 0.000 1.023 79 E CA 1.116 57.647 56.400 0.217 0.000 0.857 79 E CB 0.211 30.079 29.700 0.280 0.000 0.775 79 E HN 0.404 nan 8.360 nan 0.000 0.525 80 H N -1.490 117.587 119.070 0.011 0.000 2.649 80 H HA 0.257 4.813 4.556 0.000 0.000 0.258 80 H C -0.856 174.476 175.328 0.007 0.000 1.165 80 H CA -0.341 55.710 56.048 0.005 0.000 1.006 80 H CB 0.865 30.628 29.762 0.003 0.000 1.743 80 H HN -0.113 nan 8.280 nan 0.000 0.609 81 S N 0.927 116.687 115.700 0.100 0.000 2.465 81 S HA 0.246 4.716 4.470 0.000 0.000 0.279 81 S C 0.450 175.079 174.600 0.049 0.000 1.201 81 S CA -0.661 57.583 58.200 0.073 0.000 1.053 81 S CB 1.668 64.910 63.200 0.070 0.000 0.953 81 S HN 0.024 nan 8.310 nan 0.000 0.488 82 V N 4.365 124.305 119.914 0.044 0.000 2.572 82 V HA 0.347 4.467 4.120 0.000 0.000 0.291 82 V C 0.310 176.495 176.094 0.151 0.000 1.039 82 V CA 0.102 62.420 62.300 0.030 0.000 1.055 82 V CB 1.111 32.889 31.823 -0.075 0.000 0.969 82 V HN 0.704 nan 8.190 nan 0.000 0.482 83 V N 6.359 126.389 119.914 0.194 0.000 3.147 83 V HA 0.534 4.654 4.120 0.000 0.000 0.306 83 V C -1.124 175.129 176.094 0.266 0.000 1.209 83 V CA -0.703 61.742 62.300 0.242 0.000 1.023 83 V CB 2.417 34.294 31.823 0.089 0.000 1.059 83 V HN 0.716 nan 8.190 nan 0.000 0.435 84 L N 4.249 125.543 121.223 0.118 0.000 2.325 84 L HA 0.598 4.938 4.340 0.000 0.000 0.279 84 L C -1.041 175.864 176.870 0.060 0.000 1.054 84 L CA -0.579 54.293 54.840 0.055 0.000 0.804 84 L CB 1.666 43.604 42.059 -0.201 0.000 1.200 84 L HN 0.620 nan 8.230 nan 0.000 0.436 85 I N 3.762 124.407 120.570 0.124 0.000 2.433 85 I HA 0.330 4.500 4.170 0.000 0.000 0.292 85 I C 0.754 177.048 176.117 0.295 0.000 1.001 85 I CA 0.038 61.429 61.300 0.153 0.000 1.119 85 I CB 1.747 39.780 38.000 0.054 0.000 1.289 85 I HN 0.560 nan 8.210 nan 0.000 0.438 86 R N 4.100 124.795 120.500 0.324 0.000 2.121 86 R HA 0.369 4.709 4.340 0.000 0.000 0.206 86 R C 0.210 176.648 176.300 0.231 0.000 1.094 86 R CA 0.745 57.084 56.100 0.399 0.000 1.055 86 R CB 0.334 30.848 30.300 0.356 0.000 0.964 86 R HN 0.857 nan 8.270 nan 0.000 0.473 87 G N -0.115 108.846 108.800 0.268 0.000 2.897 87 G HA2 0.039 3.999 3.960 0.000 0.000 0.436 87 G HA3 0.039 3.999 3.960 0.000 0.000 0.436 87 G C -0.395 174.526 174.900 0.035 0.000 1.079 87 G CA -0.217 44.977 45.100 0.157 0.000 1.090 87 G HN 0.661 nan 8.290 nan 0.000 0.480 88 G N 1.663 110.473 108.800 0.017 0.000 2.728 88 G HA2 0.811 4.771 3.960 0.000 0.000 0.294 88 G HA3 0.811 4.771 3.960 0.000 0.000 0.294 88 G C 0.080 174.916 174.900 -0.107 0.000 1.398 88 G CA 0.159 45.256 45.100 -0.006 0.000 1.183 88 G HN 1.182 nan 8.290 nan 0.000 0.578 89 R N -0.018 120.378 120.500 -0.174 0.000 3.160 89 R HA 0.585 4.925 4.340 0.000 0.000 0.266 89 R C -0.488 175.683 176.300 -0.214 0.000 1.167 89 R CA -0.375 55.595 56.100 -0.216 0.000 1.124 89 R CB 0.101 30.295 30.300 -0.177 0.000 1.034 89 R HN 0.333 nan 8.270 nan 0.000 0.536 90 V N 0.412 120.209 119.914 -0.194 0.000 2.501 90 V HA 0.148 4.268 4.120 0.000 0.000 0.277 90 V C -0.652 175.371 176.094 -0.119 0.000 1.004 90 V CA -0.939 61.248 62.300 -0.188 0.000 0.862 90 V CB 1.205 32.855 31.823 -0.288 0.000 1.035 90 V HN 0.743 nan 8.190 nan 0.000 0.448 91 K N 2.876 123.224 120.400 -0.086 0.000 2.256 91 K HA 0.020 4.340 4.320 0.000 0.000 0.213 91 K C 0.265 176.834 176.600 -0.053 0.000 1.182 91 K CA 1.179 57.430 56.287 -0.060 0.000 1.224 91 K CB -0.586 31.887 32.500 -0.045 0.000 1.197 91 K HN 0.714 nan 8.250 nan 0.000 0.223 92 D N 0.358 120.725 120.400 -0.054 0.000 1.490 92 D HA 0.019 4.659 4.640 0.000 0.000 0.826 92 D C -0.971 175.313 176.300 -0.026 0.000 0.451 92 D CA -0.025 53.952 54.000 -0.039 0.000 1.354 92 D CB -0.012 40.760 40.800 -0.048 0.000 1.048 92 D HN 0.298 nan 8.370 nan 0.000 0.389 93 L N 2.548 123.749 121.223 -0.036 0.000 2.321 93 L HA 0.516 4.856 4.340 0.000 0.000 0.272 93 L C -2.331 174.531 176.870 -0.013 0.000 1.050 93 L CA -1.653 53.181 54.840 -0.009 0.000 0.893 93 L CB 1.093 43.159 42.059 0.012 0.000 1.272 93 L HN -0.198 nan 8.230 nan 0.000 0.435 94 P HA -0.004 nan 4.420 nan 0.000 0.259 94 P C 0.973 178.274 177.300 0.002 0.000 1.163 94 P CA 1.044 64.140 63.100 -0.007 0.000 0.760 94 P CB 0.870 32.570 31.700 -0.000 0.000 0.762 95 G N 1.497 110.297 108.800 -0.001 0.000 2.475 95 G HA2 -0.220 3.740 3.960 0.000 0.000 0.209 95 G HA3 -0.220 3.740 3.960 0.000 0.000 0.209 95 G C -0.047 174.865 174.900 0.020 0.000 1.127 95 G CA -0.143 44.967 45.100 0.017 0.000 0.681 95 G HN 0.535 nan 8.290 nan 0.000 0.517 96 V N 2.075 121.992 119.914 0.004 0.000 2.479 96 V HA 0.514 4.634 4.120 0.000 0.000 0.281 96 V C 1.260 177.307 176.094 -0.079 0.000 1.031 96 V CA 0.829 63.128 62.300 -0.002 0.000 1.038 96 V CB 1.100 32.922 31.823 -0.002 0.000 0.981 96 V HN 0.494 nan 8.190 nan 0.000 0.478 97 R N 2.689 123.140 120.500 -0.083 0.000 2.539 97 R HA 0.278 4.618 4.340 0.000 0.000 0.342 97 R C -1.091 174.839 176.300 -0.617 0.000 0.941 97 R CA -0.076 55.828 56.100 -0.326 0.000 1.146 97 R CB 0.864 30.934 30.300 -0.384 0.000 1.541 97 R HN 0.693 nan 8.270 nan 0.000 0.525 98 Y N -0.887 119.367 120.300 -0.077 0.000 2.524 98 Y HA 0.414 4.964 4.550 0.000 0.000 0.347 98 Y C -0.169 175.704 175.900 -0.046 0.000 1.005 98 Y CA -1.009 57.070 58.100 -0.035 0.000 1.025 98 Y CB 1.446 39.907 38.460 0.001 0.000 1.275 98 Y HN -0.098 nan 8.280 nan 0.000 0.460 99 H N 0.960 120.153 119.070 0.205 0.000 2.533 99 H HA 0.574 5.130 4.556 0.000 0.000 0.343 99 H C -0.776 174.632 175.328 0.133 0.000 1.160 99 H CA -0.771 55.379 56.048 0.169 0.000 1.218 99 H CB 1.460 31.294 29.762 0.120 0.000 1.566 99 H HN 0.521 nan 8.280 nan 0.000 0.522 100 I N 2.880 123.600 120.570 0.249 0.000 2.371 100 I HA 0.025 4.195 4.170 0.000 0.000 0.290 100 I C -0.292 175.854 176.117 0.047 0.000 1.028 100 I CA -0.498 60.865 61.300 0.106 0.000 1.345 100 I CB 1.033 39.047 38.000 0.024 0.000 1.407 100 I HN 0.290 nan 8.210 nan 0.000 0.501 101 V N 7.610 127.531 119.914 0.012 0.000 2.390 101 V HA 0.071 4.191 4.120 0.000 0.000 0.260 101 V C 0.814 176.839 176.094 -0.115 0.000 1.043 101 V CA -0.331 61.923 62.300 -0.076 0.000 1.047 101 V CB -0.399 31.320 31.823 -0.174 0.000 1.066 101 V HN 0.542 nan 8.190 nan 0.000 0.481 102 R N 3.778 124.214 120.500 -0.107 0.000 2.404 102 R HA 0.353 4.693 4.340 0.000 0.000 0.315 102 R C 1.222 177.470 176.300 -0.087 0.000 1.032 102 R CA 0.873 56.924 56.100 -0.083 0.000 0.992 102 R CB 0.231 30.485 30.300 -0.077 0.000 0.959 102 R HN 1.073 nan 8.270 nan 0.000 0.428 103 G N 1.698 110.450 108.800 -0.080 0.000 2.192 103 G HA2 -0.221 3.739 3.960 0.000 0.000 0.193 103 G HA3 -0.221 3.739 3.960 0.000 0.000 0.193 103 G C -0.433 174.381 174.900 -0.144 0.000 0.999 103 G CA -0.109 44.941 45.100 -0.084 0.000 0.659 103 G HN 0.447 nan 8.290 nan 0.000 0.503 104 V N 1.415 121.187 119.914 -0.236 0.000 2.495 104 V HA 0.750 4.870 4.120 0.000 0.000 0.298 104 V C 0.799 176.638 176.094 -0.424 0.000 1.031 104 V CA -0.451 61.582 62.300 -0.445 0.000 0.871 104 V CB 0.379 31.751 31.823 -0.752 0.000 0.988 104 V HN 0.635 nan 8.190 nan 0.000 0.432 105 Y N 1.479 121.761 120.300 -0.030 0.000 2.920 105 Y HA -0.350 4.200 4.550 0.000 0.000 0.465 105 Y C 1.404 177.299 175.900 -0.008 0.000 1.213 105 Y CA 0.308 58.397 58.100 -0.017 0.000 2.445 105 Y CB -1.006 37.443 38.460 -0.018 0.000 1.249 105 Y HN 0.609 nan 8.280 nan 0.000 0.635 106 D N 0.783 121.305 120.400 0.203 0.000 2.393 106 D HA 0.039 4.679 4.640 0.000 0.000 0.220 106 D C 0.621 176.967 176.300 0.076 0.000 0.974 106 D CA 1.371 55.436 54.000 0.108 0.000 0.931 106 D CB -0.571 40.285 40.800 0.092 0.000 0.889 106 D HN 0.621 nan 8.370 nan 0.000 0.512 107 A N 0.567 123.423 122.820 0.060 0.000 2.444 107 A HA 0.513 4.833 4.320 0.000 0.000 0.273 107 A C 0.863 178.457 177.584 0.018 0.000 1.136 107 A CA -0.173 51.879 52.037 0.025 0.000 0.799 107 A CB 0.150 19.141 19.000 -0.015 0.000 1.081 107 A HN 0.172 nan 8.150 nan 0.000 0.509 108 A N 2.978 125.821 122.820 0.038 0.000 2.307 108 A HA 0.570 4.890 4.320 0.000 0.000 0.271 108 A C 1.152 178.752 177.584 0.027 0.000 1.188 108 A CA 0.388 52.446 52.037 0.035 0.000 0.810 108 A CB -0.462 18.568 19.000 0.049 0.000 1.123 108 A HN 1.468 nan 8.150 nan 0.000 0.509 109 G N -2.257 106.562 108.800 0.031 0.000 2.574 109 G HA2 0.484 4.444 3.960 0.000 0.000 0.248 109 G HA3 0.484 4.444 3.960 0.000 0.000 0.248 109 G C -0.749 174.192 174.900 0.068 0.000 1.422 109 G CA -0.005 45.120 45.100 0.042 0.000 1.051 109 G HN 0.985 nan 8.290 nan 0.000 0.560 110 V N 0.652 120.615 119.914 0.081 0.000 2.334 110 V HA 0.315 4.435 4.120 0.000 0.000 0.281 110 V C 0.306 176.421 176.094 0.035 0.000 1.016 110 V CA -0.952 61.395 62.300 0.078 0.000 0.832 110 V CB 1.082 32.971 31.823 0.110 0.000 0.999 110 V HN 0.675 nan 8.190 nan 0.000 0.439 111 K N 3.607 124.022 120.400 0.025 0.000 2.466 111 K HA 0.011 4.331 4.320 0.000 0.000 0.278 111 K C 0.137 176.735 176.600 -0.002 0.000 1.048 111 K CA 0.656 56.949 56.287 0.009 0.000 1.088 111 K CB -0.038 32.465 32.500 0.005 0.000 0.884 111 K HN 0.808 nan 8.250 nan 0.000 0.478 112 D N 1.124 121.521 120.400 -0.006 0.000 3.068 112 D HA -0.179 4.461 4.640 0.000 0.000 0.218 112 D C -0.573 175.712 176.300 -0.025 0.000 1.145 112 D CA 0.871 54.863 54.000 -0.013 0.000 0.896 112 D CB -0.756 40.035 40.800 -0.014 0.000 1.105 112 D HN 0.626 nan 8.370 nan 0.000 0.423 113 R N 0.734 121.217 120.500 -0.028 0.000 2.265 113 R HA 0.412 4.752 4.340 0.000 0.000 0.319 113 R C 0.820 177.095 176.300 -0.043 0.000 1.006 113 R CA -0.264 55.804 56.100 -0.054 0.000 0.880 113 R CB 0.604 30.854 30.300 -0.084 0.000 1.077 113 R HN -0.045 nan 8.270 nan 0.000 0.454 114 K N 1.974 122.345 120.400 -0.050 0.000 2.425 114 K HA 0.155 4.475 4.320 0.000 0.000 0.201 114 K C 0.641 177.219 176.600 -0.037 0.000 1.128 114 K CA -0.298 55.969 56.287 -0.034 0.000 1.000 114 K CB 0.581 33.065 32.500 -0.027 0.000 0.961 114 K HN 0.348 nan 8.250 nan 0.000 0.555 115 K N 1.417 121.782 120.400 -0.058 0.000 3.044 115 K HA 0.187 4.507 4.320 0.000 0.000 0.336 115 K C 0.335 176.912 176.600 -0.038 0.000 1.014 115 K CA 0.194 56.449 56.287 -0.052 0.000 1.380 115 K CB -0.320 32.138 32.500 -0.071 0.000 1.480 115 K HN -0.148 nan 8.250 nan 0.000 0.595 116 S N 1.560 117.240 115.700 -0.034 0.000 2.575 116 S HA 0.011 4.481 4.470 0.000 0.000 0.295 116 S C 1.006 175.634 174.600 0.046 0.000 1.267 116 S CA 0.380 58.592 58.200 0.020 0.000 1.074 116 S CB 0.257 63.492 63.200 0.058 0.000 0.829 116 S HN 0.289 nan 8.310 nan 0.000 0.497 117 R N 1.281 121.821 120.500 0.067 0.000 2.517 117 R HA 0.140 4.480 4.340 0.000 0.000 0.265 117 R C 2.181 178.536 176.300 0.091 0.000 0.921 117 R CA 0.094 56.246 56.100 0.087 0.000 1.054 117 R CB -0.034 30.289 30.300 0.039 0.000 1.340 117 R HN 0.583 nan 8.270 nan 0.000 0.551 118 S N 1.672 117.414 115.700 0.070 0.000 2.378 118 S HA -0.115 4.355 4.470 0.000 0.000 0.221 118 S C 0.478 175.108 174.600 0.049 0.000 1.037 118 S CA 1.346 59.572 58.200 0.043 0.000 1.069 118 S CB -0.012 63.208 63.200 0.033 0.000 1.006 118 S HN 0.169 nan 8.310 nan 0.000 0.423 119 K N 0.146 120.595 120.400 0.081 0.000 2.518 119 K HA -0.019 4.301 4.320 0.000 0.000 0.276 119 K C -0.104 176.606 176.600 0.185 0.000 0.974 119 K CA 0.591 56.895 56.287 0.029 0.000 0.986 119 K CB -0.140 32.416 32.500 0.094 0.000 0.901 119 K HN 0.592 nan 8.250 nan 0.000 0.497 120 Y N -0.775 119.512 120.300 -0.022 0.000 4.936 120 Y HA -0.234 4.316 4.550 0.000 0.000 0.266 120 Y C 1.179 177.067 175.900 -0.020 0.000 0.909 120 Y CA 0.819 58.910 58.100 -0.015 0.000 1.828 120 Y CB -2.169 36.288 38.460 -0.005 0.000 1.283 120 Y HN 1.087 nan 8.280 nan 0.000 0.511 121 G N 0.925 109.766 108.800 0.068 0.000 2.439 121 G HA2 -0.306 3.654 3.960 0.000 0.000 0.305 121 G HA3 -0.306 3.654 3.960 0.000 0.000 0.305 121 G C 0.169 175.089 174.900 0.033 0.000 0.966 121 G CA 1.028 46.140 45.100 0.020 0.000 0.890 121 G HN 0.531 nan 8.290 nan 0.000 0.513 122 T N 1.708 116.298 114.554 0.060 0.000 2.780 122 T HA 0.398 4.748 4.350 0.000 0.000 0.294 122 T C 0.931 175.644 174.700 0.021 0.000 0.949 122 T CA -0.555 61.568 62.100 0.038 0.000 1.074 122 T CB 1.250 70.141 68.868 0.039 0.000 0.910 122 T HN 0.261 nan 8.240 nan 0.000 0.501 123 K N 2.132 122.538 120.400 0.010 0.000 2.285 123 K HA 0.094 4.414 4.320 0.000 0.000 0.255 123 K C 0.480 177.083 176.600 0.005 0.000 1.000 123 K CA -0.379 55.910 56.287 0.004 0.000 0.887 123 K CB 0.464 32.964 32.500 0.001 0.000 0.997 123 K HN 0.421 nan 8.250 nan 0.000 0.510 124 K N 2.034 122.436 120.400 0.002 0.000 2.295 124 K HA 0.130 4.450 4.320 0.000 0.000 0.270 124 K C -2.105 174.495 176.600 -0.000 0.000 1.011 124 K CA -0.755 55.533 56.287 0.001 0.000 0.953 124 K CB 0.193 32.694 32.500 0.001 0.000 0.956 124 K HN 0.365 nan 8.250 nan 0.000 0.477 125 P HA 0.420 nan 4.420 nan 0.000 0.293 125 P C -1.620 175.679 177.300 -0.002 0.000 1.305 125 P CA -0.819 62.279 63.100 -0.002 0.000 0.874 125 P CB 1.163 32.861 31.700 -0.003 0.000 1.288 126 K N 0.096 120.495 120.400 -0.002 0.000 2.138 126 K HA 0.240 4.560 4.320 0.000 0.000 0.263 126 K C 0.875 177.474 176.600 -0.003 0.000 0.965 126 K CA -0.074 56.212 56.287 -0.002 0.000 0.868 126 K CB 0.750 33.249 32.500 -0.002 0.000 1.083 126 K HN 0.194 nan 8.250 nan 0.000 0.443 127 E N 2.427 122.625 120.200 -0.003 0.000 2.250 127 E HA 0.071 4.421 4.350 0.000 0.000 0.192 127 E C -0.185 176.414 176.600 -0.003 0.000 0.986 127 E CA 0.862 57.260 56.400 -0.003 0.000 0.849 127 E CB -0.073 29.625 29.700 -0.003 0.000 0.797 127 E HN 0.727 nan 8.360 nan 0.000 0.482 128 A N 0.744 123.563 122.820 -0.002 0.000 2.475 128 A HA 0.006 4.326 4.320 0.000 0.000 0.295 128 A C 0.375 177.958 177.584 -0.002 0.000 1.457 128 A CA 0.826 52.862 52.037 -0.002 0.000 0.734 128 A CB -1.765 17.233 19.000 -0.002 0.000 1.118 128 A HN 0.468 nan 8.150 nan 0.000 0.400 129 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