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 3kiq_1_l DATA FIRST_RESID 5 DATA SEQUENCE PTINQLVRKG REKVRKKSKV PALKGAPFRR GVCTVVRTVT PKKPNSALRK DATA SEQUENCE VAKVRLTSGY EVTAYIPGEG HNLQEHSVVL IRGGRVKDLP GVRYHIVRGV DATA SEQUENCE YDAAGVKDRK KSRSKYGTKK PKEA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.300 177.300 -0.001 0.000 1.155 5 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 5 P CB 0.000 31.700 31.700 -0.001 0.000 0.726 6 T N -0.992 113.562 114.554 -0.001 0.000 2.701 6 T HA 0.209 4.559 4.350 -0.000 0.000 0.303 6 T C 1.193 175.892 174.700 -0.001 0.000 1.030 6 T CA -0.217 61.883 62.100 -0.001 0.000 1.010 6 T CB 0.600 69.468 68.868 -0.001 0.000 1.007 6 T HN 0.185 nan 8.240 nan 0.000 0.532 7 I N 1.485 122.054 120.570 -0.001 0.000 2.233 7 I HA -0.043 4.127 4.170 -0.000 0.000 0.243 7 I C 2.693 178.810 176.117 -0.001 0.000 1.093 7 I CA 0.963 62.263 61.300 -0.001 0.000 1.380 7 I CB -1.079 36.921 38.000 -0.001 0.000 1.067 7 I HN 0.832 nan 8.210 nan 0.000 0.413 8 N N 0.535 119.235 118.700 -0.000 0.000 2.258 8 N HA -0.252 4.488 4.740 -0.000 0.000 0.187 8 N C 1.725 177.234 175.510 -0.000 0.000 1.012 8 N CA 1.477 54.527 53.050 -0.000 0.000 0.870 8 N CB 0.060 38.547 38.487 -0.000 0.000 0.977 8 N HN 0.544 nan 8.380 nan 0.000 0.434 9 Q N 0.129 119.929 119.800 -0.000 0.000 2.079 9 Q HA -0.035 4.305 4.340 -0.000 0.000 0.200 9 Q C 2.366 178.365 176.000 -0.000 0.000 0.974 9 Q CA 0.919 56.722 55.803 -0.000 0.000 0.840 9 Q CB -0.019 28.718 28.738 -0.001 0.000 0.898 9 Q HN 0.440 nan 8.270 nan 0.000 0.430 10 L N 0.313 121.536 121.223 -0.001 0.000 2.083 10 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 10 L C 2.118 178.988 176.870 -0.000 0.000 1.083 10 L CA 0.655 55.494 54.840 -0.001 0.000 0.752 10 L CB -0.450 41.608 42.059 -0.001 0.000 0.899 10 L HN 0.074 nan 8.230 nan 0.000 0.433 11 V N -0.473 119.441 119.914 -0.000 0.000 3.383 11 V HA -0.135 3.985 4.120 -0.000 0.000 0.272 11 V C 2.035 178.129 176.094 -0.000 0.000 1.181 11 V CA 1.225 63.525 62.300 -0.000 0.000 1.171 11 V CB -0.948 30.875 31.823 -0.000 0.000 0.800 11 V HN 0.454 nan 8.190 nan 0.000 0.515 12 R N -0.574 119.926 120.500 -0.000 0.000 2.580 12 R HA 0.231 4.571 4.340 -0.000 0.000 0.169 12 R C 2.079 178.379 176.300 -0.000 0.000 1.399 12 R CA -0.237 55.863 56.100 -0.000 0.000 1.206 12 R CB -0.353 29.947 30.300 -0.000 0.000 1.215 12 R HN 0.095 nan 8.270 nan 0.000 0.486 13 K N 0.691 121.091 120.400 -0.000 0.000 2.057 13 K HA 0.028 4.348 4.320 -0.000 0.000 0.207 13 K C 0.684 177.284 176.600 -0.000 0.000 1.049 13 K CA 1.261 57.548 56.287 -0.000 0.000 0.931 13 K CB -0.617 31.882 32.500 -0.000 0.000 0.714 13 K HN 0.527 nan 8.250 nan 0.000 0.440 14 G N 0.371 109.171 108.800 -0.000 0.000 2.888 14 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.441 14 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.441 14 G C -1.033 173.867 174.900 -0.001 0.000 1.461 14 G CA -0.523 44.576 45.100 -0.000 0.000 0.897 14 G HN 0.100 nan 8.290 nan 0.000 0.547 15 R N 0.480 120.980 120.500 -0.001 0.000 2.410 15 R HA 0.394 4.734 4.340 -0.000 0.000 0.288 15 R C 0.463 176.762 176.300 -0.001 0.000 1.051 15 R CA -0.544 55.555 56.100 -0.001 0.000 1.021 15 R CB 1.239 31.538 30.300 -0.001 0.000 1.032 15 R HN 0.748 nan 8.270 nan 0.000 0.481 16 E N 2.594 122.793 120.200 -0.001 0.000 2.146 16 E HA 0.072 4.422 4.350 -0.000 0.000 0.282 16 E C -0.411 176.188 176.600 -0.001 0.000 0.989 16 E CA -0.618 55.782 56.400 -0.001 0.000 0.799 16 E CB 0.782 30.482 29.700 -0.001 0.000 1.088 16 E HN 0.036 nan 8.360 nan 0.000 0.397 17 K N 2.521 122.920 120.400 -0.001 0.000 2.380 17 K HA -0.019 4.301 4.320 -0.000 0.000 0.267 17 K C 1.145 177.744 176.600 -0.002 0.000 0.990 17 K CA 0.202 56.488 56.287 -0.002 0.000 0.946 17 K CB 1.130 33.629 32.500 -0.001 0.000 0.937 17 K HN 0.491 nan 8.250 nan 0.000 0.491 18 V N 0.688 120.601 119.914 -0.002 0.000 2.221 18 V HA -0.003 4.117 4.120 -0.000 0.000 0.240 18 V C 0.733 176.826 176.094 -0.003 0.000 1.041 18 V CA 0.971 63.270 62.300 -0.003 0.000 0.991 18 V CB -0.714 31.107 31.823 -0.004 0.000 0.634 18 V HN 1.032 nan 8.190 nan 0.000 0.450 19 R N 1.065 121.563 120.500 -0.003 0.000 1.331 19 R HA -0.115 4.225 4.340 -0.000 0.000 0.415 19 R C -0.599 175.699 176.300 -0.003 0.000 1.317 19 R CA 0.635 56.734 56.100 -0.002 0.000 1.070 19 R CB -0.410 29.889 30.300 -0.001 0.000 3.226 19 R HN 0.927 nan 8.270 nan 0.000 0.497 20 K N 4.695 125.093 120.400 -0.004 0.000 2.208 20 K HA 0.434 4.754 4.320 -0.000 0.000 0.247 20 K C -0.942 175.655 176.600 -0.005 0.000 0.953 20 K CA -0.804 55.480 56.287 -0.006 0.000 0.837 20 K CB 1.573 34.068 32.500 -0.009 0.000 1.131 20 K HN 0.437 nan 8.250 nan 0.000 0.431 21 K N 1.195 121.592 120.400 -0.005 0.000 2.276 21 K HA 0.076 4.396 4.320 -0.000 0.000 0.285 21 K C -0.100 176.496 176.600 -0.008 0.000 1.062 21 K CA -0.351 55.934 56.287 -0.003 0.000 0.918 21 K CB 1.196 33.696 32.500 -0.001 0.000 1.055 21 K HN 0.644 nan 8.250 nan 0.000 0.477 22 S N 3.338 119.034 115.700 -0.005 0.000 2.643 22 S HA -0.030 4.440 4.470 -0.000 0.000 0.329 22 S C 0.854 175.444 174.600 -0.017 0.000 1.193 22 S CA -0.086 58.108 58.200 -0.011 0.000 1.293 22 S CB -0.083 63.113 63.200 -0.006 0.000 1.205 22 S HN 0.489 nan 8.310 nan 0.000 0.550 23 K N 2.901 123.282 120.400 -0.031 0.000 2.520 23 K HA -0.041 4.279 4.320 -0.000 0.000 0.197 23 K C -0.121 176.433 176.600 -0.077 0.000 1.044 23 K CA 0.683 56.941 56.287 -0.048 0.000 0.938 23 K CB 0.005 32.471 32.500 -0.057 0.000 0.767 23 K HN 0.456 nan 8.250 nan 0.000 0.481 24 V N 2.211 122.091 119.914 -0.058 0.000 2.637 24 V HA 0.091 4.211 4.120 -0.000 0.000 0.274 24 V C -2.569 173.559 176.094 0.057 0.000 1.004 24 V CA -1.201 61.061 62.300 -0.064 0.000 0.894 24 V CB 1.996 33.723 31.823 -0.160 0.000 1.046 24 V HN 0.016 nan 8.190 nan 0.000 0.467 25 P HA 0.212 nan 4.420 nan 0.000 0.237 25 P C 0.562 177.839 177.300 -0.037 0.000 1.788 25 P CA -0.115 62.992 63.100 0.010 0.000 1.061 25 P CB 0.923 32.605 31.700 -0.030 0.000 1.967 26 A N 4.130 126.985 122.820 0.059 0.000 2.215 26 A HA 0.150 4.470 4.320 -0.000 0.000 0.208 26 A C 0.565 178.052 177.584 -0.161 0.000 1.296 26 A CA 0.011 52.033 52.037 -0.025 0.000 0.918 26 A CB -0.853 18.179 19.000 0.053 0.000 0.806 26 A HN 0.409 nan 8.150 nan 0.000 0.490 27 L N -2.189 118.892 121.223 -0.236 0.000 0.609 27 L HA -0.216 4.124 4.340 -0.000 0.000 0.356 27 L C 0.977 177.780 176.870 -0.110 0.000 1.005 27 L CA 1.216 55.910 54.840 -0.244 0.000 1.222 27 L CB -1.746 40.130 42.059 -0.306 0.000 0.046 27 L HN 0.790 nan 8.230 nan 0.000 0.101 28 K N 1.406 121.766 120.400 -0.068 0.000 3.013 28 K HA -0.256 4.064 4.320 -0.000 0.000 0.275 28 K C 1.041 177.620 176.600 -0.034 0.000 1.086 28 K CA 1.962 58.230 56.287 -0.032 0.000 0.814 28 K CB -1.228 31.261 32.500 -0.018 0.000 1.212 28 K HN 2.168 nan 8.250 nan 0.000 0.468 29 G N -0.690 108.082 108.800 -0.047 0.000 2.390 29 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.299 29 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.299 29 G C 0.153 175.021 174.900 -0.054 0.000 1.002 29 G CA 0.956 46.029 45.100 -0.046 0.000 0.979 29 G HN 0.890 nan 8.290 nan 0.000 0.513 30 A N -0.384 122.401 122.820 -0.058 0.000 2.286 30 A HA 0.821 5.141 4.320 -0.000 0.000 0.286 30 A C -0.025 177.480 177.584 -0.132 0.000 1.097 30 A CA -0.668 51.335 52.037 -0.058 0.000 0.821 30 A CB 0.726 19.715 19.000 -0.018 0.000 1.076 30 A HN 0.137 nan 8.150 nan 0.000 0.490 31 P HA -0.036 nan 4.420 nan 0.000 0.215 31 P C -0.347 176.397 177.300 -0.927 0.000 1.157 31 P CA 1.444 64.236 63.100 -0.513 0.000 0.868 31 P CB -0.003 31.514 31.700 -0.306 0.000 0.788 32 F N -3.497 116.464 119.950 0.018 0.000 2.726 32 F HA 0.645 5.172 4.527 -0.000 0.000 0.324 32 F C 0.137 175.945 175.800 0.014 0.000 1.140 32 F CA -1.094 56.920 58.000 0.023 0.000 0.964 32 F CB 1.380 40.395 39.000 0.026 0.000 1.399 32 F HN -0.515 nan 8.300 nan 0.000 0.491 33 R N 0.621 121.255 120.500 0.224 0.000 2.566 33 R HA 0.454 4.794 4.340 -0.000 0.000 0.271 33 R C -1.543 174.827 176.300 0.117 0.000 1.071 33 R CA -0.766 55.398 56.100 0.108 0.000 0.915 33 R CB 2.110 32.406 30.300 -0.007 0.000 1.228 33 R HN 0.769 nan 8.270 nan 0.000 0.449 34 R N 1.878 122.439 120.500 0.101 0.000 2.410 34 R HA 0.684 5.024 4.340 -0.000 0.000 0.288 34 R C -0.746 175.562 176.300 0.013 0.000 1.051 34 R CA -0.071 56.082 56.100 0.088 0.000 1.021 34 R CB 1.321 31.630 30.300 0.016 0.000 1.032 34 R HN 0.778 nan 8.270 nan 0.000 0.481 35 G N 1.162 109.967 108.800 0.009 0.000 2.788 35 G HA2 0.503 4.463 3.960 -0.000 0.000 0.293 35 G HA3 0.503 4.463 3.960 -0.000 0.000 0.293 35 G C -1.742 173.146 174.900 -0.019 0.000 1.392 35 G CA -0.539 44.552 45.100 -0.015 0.000 0.810 35 G HN 0.461 nan 8.290 nan 0.000 0.508 36 V N -0.365 119.534 119.914 -0.025 0.000 2.604 36 V HA 0.339 4.459 4.120 -0.000 0.000 0.305 36 V C 0.034 176.103 176.094 -0.043 0.000 1.043 36 V CA -0.794 61.489 62.300 -0.029 0.000 0.888 36 V CB 1.515 33.319 31.823 -0.032 0.000 0.995 36 V HN 0.934 nan 8.190 nan 0.000 0.429 37 C N 3.102 122.379 119.300 -0.038 0.000 2.633 37 C HA 0.203 4.663 4.460 -0.000 0.000 0.415 37 C C 1.965 176.884 174.990 -0.118 0.000 1.393 37 C CA 0.592 59.579 59.018 -0.051 0.000 1.700 37 C CB 0.160 27.888 27.740 -0.020 0.000 2.541 37 C HN 1.077 nan 8.230 nan 0.000 0.603 38 T N 1.894 116.389 114.554 -0.099 0.000 3.042 38 T HA 0.185 4.535 4.350 -0.000 0.000 0.245 38 T C 0.260 174.901 174.700 -0.098 0.000 1.029 38 T CA 0.779 62.801 62.100 -0.129 0.000 1.120 38 T CB 0.259 69.080 68.868 -0.079 0.000 0.917 38 T HN 0.527 nan 8.240 nan 0.000 0.467 39 V N 1.139 121.022 119.914 -0.052 0.000 3.012 39 V HA 0.596 4.716 4.120 -0.000 0.000 0.307 39 V C -1.243 174.849 176.094 -0.004 0.000 1.166 39 V CA -0.950 61.336 62.300 -0.023 0.000 0.974 39 V CB 2.380 34.197 31.823 -0.011 0.000 1.040 39 V HN -0.059 nan 8.190 nan 0.000 0.428 40 V N 4.356 124.281 119.914 0.018 0.000 2.380 40 V HA 0.610 4.730 4.120 -0.000 0.000 0.286 40 V C 0.007 176.132 176.094 0.050 0.000 1.015 40 V CA -0.398 61.927 62.300 0.042 0.000 0.834 40 V CB 1.505 33.388 31.823 0.099 0.000 1.009 40 V HN 0.878 nan 8.190 nan 0.000 0.428 41 R N 2.148 122.668 120.500 0.034 0.000 3.076 41 R HA 0.702 5.042 4.340 -0.000 0.000 0.239 41 R C -0.765 175.561 176.300 0.043 0.000 1.392 41 R CA -0.468 55.656 56.100 0.039 0.000 1.044 41 R CB 2.296 32.613 30.300 0.028 0.000 1.389 41 R HN 0.580 nan 8.270 nan 0.000 0.498 42 T N 0.952 115.533 114.554 0.045 0.000 2.864 42 T HA 0.433 4.783 4.350 -0.000 0.000 0.299 42 T C -0.646 174.080 174.700 0.043 0.000 1.011 42 T CA -0.592 61.538 62.100 0.051 0.000 0.975 42 T CB 0.267 69.168 68.868 0.055 0.000 0.962 42 T HN 0.380 nan 8.240 nan 0.000 0.448 43 V N 3.067 123.009 119.914 0.047 0.000 2.850 43 V HA 0.928 5.048 4.120 -0.000 0.000 0.315 43 V C 0.383 176.496 176.094 0.032 0.000 1.064 43 V CA -0.666 61.655 62.300 0.035 0.000 0.979 43 V CB 1.368 33.209 31.823 0.030 0.000 1.039 43 V HN 0.979 nan 8.190 nan 0.000 0.452 44 T N 1.526 116.092 114.554 0.020 0.000 2.882 44 T HA 0.649 4.999 4.350 -0.000 0.000 0.287 44 T C -2.300 172.401 174.700 0.002 0.000 0.992 44 T CA -1.531 60.578 62.100 0.014 0.000 1.076 44 T CB 0.917 69.792 68.868 0.011 0.000 0.961 44 T HN 0.745 nan 8.240 nan 0.000 0.490 45 P HA 0.229 nan 4.420 nan 0.000 0.272 45 P C 0.522 177.811 177.300 -0.018 0.000 1.248 45 P CA -0.664 62.424 63.100 -0.020 0.000 0.799 45 P CB 0.557 32.246 31.700 -0.017 0.000 0.997 46 K N 0.781 121.165 120.400 -0.026 0.000 3.054 46 K HA -0.011 4.309 4.320 -0.000 0.000 0.348 46 K C 1.738 178.330 176.600 -0.015 0.000 1.024 46 K CA 0.176 56.450 56.287 -0.021 0.000 1.316 46 K CB -0.239 32.245 32.500 -0.027 0.000 1.328 46 K HN 0.095 nan 8.250 nan 0.000 0.534 47 K N 0.611 121.002 120.400 -0.014 0.000 1.965 47 K HA -0.070 4.250 4.320 -0.000 0.000 0.218 47 K C -0.648 175.947 176.600 -0.008 0.000 1.048 47 K CA 2.042 58.323 56.287 -0.010 0.000 0.960 47 K CB -1.409 31.085 32.500 -0.010 0.000 0.732 47 K HN 0.506 nan 8.250 nan 0.000 0.444 48 P HA 0.038 nan 4.420 nan 0.000 0.241 48 P C -0.631 176.666 177.300 -0.005 0.000 1.191 48 P CA 0.401 63.497 63.100 -0.006 0.000 0.771 48 P CB 0.081 31.777 31.700 -0.007 0.000 0.929 49 N N -0.305 118.391 118.700 -0.008 0.000 2.466 49 N HA 0.374 5.114 4.740 -0.000 0.000 0.294 49 N C -0.841 174.667 175.510 -0.002 0.000 1.129 49 N CA -0.492 52.554 53.050 -0.006 0.000 0.931 49 N CB 1.235 39.715 38.487 -0.012 0.000 1.193 49 N HN -0.155 nan 8.380 nan 0.000 0.500 50 S N 0.496 116.198 115.700 0.003 0.000 2.557 50 S HA 0.867 5.337 4.470 -0.000 0.000 0.291 50 S C -1.098 173.511 174.600 0.014 0.000 1.116 50 S CA -0.178 58.026 58.200 0.008 0.000 0.992 50 S CB 1.118 64.323 63.200 0.008 0.000 1.028 50 S HN 0.793 nan 8.310 nan 0.000 0.484 51 A N 3.493 126.323 122.820 0.018 0.000 3.929 51 A HA 0.614 4.934 4.320 -0.000 0.000 0.264 51 A C -2.194 175.410 177.584 0.034 0.000 0.988 51 A CA -0.615 51.439 52.037 0.029 0.000 0.553 51 A CB 0.095 19.117 19.000 0.035 0.000 1.716 51 A HN 0.870 nan 8.150 nan 0.000 0.835 52 L N 0.573 121.825 121.223 0.048 0.000 2.457 52 L HA 0.359 4.699 4.340 -0.000 0.000 0.259 52 L C -0.591 176.328 176.870 0.081 0.000 1.377 52 L CA -0.629 54.244 54.840 0.055 0.000 0.887 52 L CB 1.253 43.343 42.059 0.051 0.000 1.085 52 L HN 0.591 nan 8.230 nan 0.000 0.509 53 R N 1.169 121.726 120.500 0.095 0.000 2.537 53 R HA 0.206 4.546 4.340 -0.000 0.000 0.280 53 R C -0.252 176.144 176.300 0.159 0.000 1.058 53 R CA -0.092 56.115 56.100 0.180 0.000 1.057 53 R CB 0.252 30.652 30.300 0.166 0.000 0.973 53 R HN 0.063 nan 8.270 nan 0.000 0.438 54 K N 2.191 122.673 120.400 0.136 0.000 2.262 54 K HA 0.324 4.644 4.320 -0.000 0.000 0.282 54 K C -0.632 175.883 176.600 -0.141 0.000 1.066 54 K CA -0.330 55.922 56.287 -0.058 0.000 0.901 54 K CB 0.853 33.230 32.500 -0.205 0.000 1.089 54 K HN 0.439 nan 8.250 nan 0.000 0.476 55 V N -0.834 119.040 119.914 -0.067 0.000 3.167 55 V HA 0.990 5.110 4.120 -0.000 0.000 0.310 55 V C -0.871 175.187 176.094 -0.060 0.000 1.207 55 V CA -1.432 60.839 62.300 -0.049 0.000 1.059 55 V CB 1.935 33.788 31.823 0.051 0.000 1.079 55 V HN 0.606 nan 8.190 nan 0.000 0.446 56 A N 0.523 123.321 122.820 -0.037 0.000 2.566 56 A HA 0.726 5.045 4.320 -0.000 0.000 0.297 56 A C -0.985 176.597 177.584 -0.004 0.000 1.059 56 A CA -0.833 51.191 52.037 -0.023 0.000 0.691 56 A CB 1.637 20.615 19.000 -0.038 0.000 1.282 56 A HN 0.812 nan 8.150 nan 0.000 0.401 57 K N 1.249 121.647 120.400 -0.004 0.000 2.227 57 K HA 0.537 4.857 4.320 -0.000 0.000 0.280 57 K C -0.837 175.755 176.600 -0.014 0.000 1.041 57 K CA -0.379 55.908 56.287 0.000 0.000 0.905 57 K CB 1.606 34.106 32.500 -0.001 0.000 1.068 57 K HN 0.415 nan 8.250 nan 0.000 0.470 58 V N 3.280 123.186 119.914 -0.013 0.000 2.435 58 V HA 0.267 4.387 4.120 -0.000 0.000 0.290 58 V C -0.037 176.043 176.094 -0.024 0.000 1.030 58 V CA -0.927 61.358 62.300 -0.025 0.000 0.881 58 V CB 1.366 33.170 31.823 -0.031 0.000 0.983 58 V HN 0.598 nan 8.190 nan 0.000 0.445 59 R N 5.289 125.774 120.500 -0.026 0.000 2.296 59 R HA 0.342 4.682 4.340 -0.000 0.000 0.327 59 R C -0.576 175.718 176.300 -0.011 0.000 1.137 59 R CA -0.260 55.831 56.100 -0.015 0.000 1.020 59 R CB -0.605 29.680 30.300 -0.025 0.000 1.110 59 R HN 0.530 nan 8.270 nan 0.000 0.499 60 L N 2.538 123.761 121.223 0.000 0.000 2.476 60 L HA 0.123 4.463 4.340 -0.000 0.000 0.255 60 L C 1.861 178.739 176.870 0.014 0.000 1.218 60 L CA 0.627 55.464 54.840 -0.005 0.000 0.819 60 L CB 0.452 42.496 42.059 -0.025 0.000 1.119 60 L HN 0.829 nan 8.230 nan 0.000 0.485 61 T N -2.893 111.664 114.554 0.006 0.000 2.821 61 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 61 T C 1.227 175.951 174.700 0.039 0.000 1.046 61 T CA 1.084 63.191 62.100 0.012 0.000 1.139 61 T CB -0.366 68.505 68.868 0.005 0.000 0.871 61 T HN 0.576 nan 8.240 nan 0.000 0.454 62 S N 0.939 116.674 115.700 0.060 0.000 2.906 62 S HA 0.457 4.927 4.470 -0.000 0.000 0.234 62 S C 1.858 176.623 174.600 0.274 0.000 0.973 62 S CA -0.024 58.257 58.200 0.135 0.000 1.036 62 S CB -1.042 62.199 63.200 0.068 0.000 0.798 62 S HN 1.073 nan 8.310 nan 0.000 0.498 63 G N 0.268 109.153 108.800 0.142 0.000 2.302 63 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.263 63 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.263 63 G C -0.038 174.886 174.900 0.041 0.000 0.995 63 G CA 0.481 45.621 45.100 0.066 0.000 0.622 63 G HN 0.596 nan 8.290 nan 0.000 0.538 64 Y N 0.913 121.192 120.300 -0.035 0.000 2.304 64 Y HA 0.549 5.099 4.550 0.000 0.000 0.327 64 Y C 0.824 176.694 175.900 -0.050 0.000 1.209 64 Y CA -0.494 57.582 58.100 -0.040 0.000 1.299 64 Y CB 0.931 39.357 38.460 -0.056 0.000 1.249 64 Y HN 0.235 nan 8.280 nan 0.000 0.519 65 E N 2.812 123.071 120.200 0.099 0.000 2.207 65 E HA 0.568 4.918 4.350 -0.000 0.000 0.250 65 E C -1.853 174.782 176.600 0.058 0.000 0.890 65 E CA -0.531 55.896 56.400 0.045 0.000 0.749 65 E CB 0.612 30.320 29.700 0.014 0.000 1.193 65 E HN 0.492 nan 8.360 nan 0.000 0.423 66 V N 1.415 121.348 119.914 0.032 0.000 2.919 66 V HA 0.577 4.697 4.120 -0.000 0.000 0.316 66 V C 0.281 176.411 176.094 0.059 0.000 1.077 66 V CA -1.070 61.265 62.300 0.059 0.000 0.977 66 V CB 1.561 33.390 31.823 0.010 0.000 1.039 66 V HN 0.692 nan 8.190 nan 0.000 0.441 67 T N 0.142 114.760 114.554 0.106 0.000 2.882 67 T HA 0.841 5.191 4.350 -0.000 0.000 0.287 67 T C -0.151 174.629 174.700 0.132 0.000 0.992 67 T CA -0.150 62.001 62.100 0.086 0.000 1.076 67 T CB 1.476 70.386 68.868 0.069 0.000 0.961 67 T HN 1.513 nan 8.240 nan 0.000 0.490 68 A N 1.873 124.745 122.820 0.087 0.000 2.539 68 A HA 0.639 4.959 4.320 -0.000 0.000 0.296 68 A C -1.469 176.138 177.584 0.037 0.000 1.073 68 A CA -0.975 51.119 52.037 0.096 0.000 0.700 68 A CB 1.191 20.257 19.000 0.110 0.000 1.296 68 A HN 0.807 nan 8.150 nan 0.000 0.405 69 Y N 1.041 121.218 120.300 -0.205 0.000 2.301 69 Y HA 0.603 5.153 4.550 -0.000 0.000 0.328 69 Y C -0.083 175.692 175.900 -0.208 0.000 1.242 69 Y CA -0.586 57.350 58.100 -0.273 0.000 1.323 69 Y CB 0.749 38.906 38.460 -0.506 0.000 1.266 69 Y HN 0.478 nan 8.280 nan 0.000 0.527 70 I N 8.166 128.128 120.570 -1.013 0.000 2.428 70 I HA 0.268 4.438 4.170 -0.000 0.000 0.279 70 I C -2.333 173.220 176.117 -0.940 0.000 1.040 70 I CA -2.008 58.837 61.300 -0.759 0.000 1.171 70 I CB 0.966 38.567 38.000 -0.664 0.000 1.312 70 I HN 0.470 nan 8.210 nan 0.000 0.470 71 P HA 0.273 nan 4.420 nan 0.000 0.271 71 P C 0.410 177.592 177.300 -0.197 0.000 1.233 71 P CA 0.427 63.342 63.100 -0.308 0.000 0.789 71 P CB 0.624 32.144 31.700 -0.299 0.000 0.951 72 G N 0.278 109.096 108.800 0.031 0.000 2.728 72 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.294 72 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.294 72 G C -1.253 173.742 174.900 0.157 0.000 1.342 72 G CA -0.722 44.540 45.100 0.270 0.000 0.866 72 G HN 0.527 nan 8.290 nan 0.000 0.534 73 E N 0.549 120.841 120.200 0.153 0.000 2.114 73 E HA 0.525 4.875 4.350 -0.000 0.000 0.266 73 E C 0.494 177.152 176.600 0.097 0.000 0.896 73 E CA 0.087 56.551 56.400 0.108 0.000 0.750 73 E CB 1.199 30.952 29.700 0.088 0.000 1.121 73 E HN 2.141 nan 8.360 nan 0.000 0.413 74 G N 3.454 112.322 108.800 0.113 0.000 2.854 74 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.686 74 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.686 74 G C -0.525 174.468 174.900 0.153 0.000 1.202 74 G CA -0.255 44.914 45.100 0.115 0.000 0.878 74 G HN 0.735 nan 8.290 nan 0.000 0.583 75 H N 0.033 119.096 119.070 -0.012 0.000 2.960 75 H HA 0.705 5.261 4.556 -0.000 0.000 0.303 75 H C 0.338 175.661 175.328 -0.008 0.000 1.412 75 H CA -0.573 55.465 56.048 -0.017 0.000 1.227 75 H CB 1.331 31.069 29.762 -0.041 0.000 1.912 75 H HN 0.793 nan 8.280 nan 0.000 0.583 76 N N 0.747 119.431 118.700 -0.027 0.000 2.433 76 N HA 0.143 4.883 4.740 -0.000 0.000 0.270 76 N C -0.965 174.557 175.510 0.020 0.000 1.354 76 N CA -0.264 52.743 53.050 -0.072 0.000 0.889 76 N CB 0.389 38.871 38.487 -0.009 0.000 1.285 76 N HN 0.387 nan 8.380 nan 0.000 0.503 77 L N 1.179 122.504 121.223 0.171 0.000 2.255 77 L HA 0.340 4.680 4.340 -0.000 0.000 0.289 77 L C 0.652 177.600 176.870 0.131 0.000 1.046 77 L CA -0.343 54.625 54.840 0.214 0.000 0.816 77 L CB 1.292 43.528 42.059 0.294 0.000 1.197 77 L HN 0.047 nan 8.230 nan 0.000 0.427 78 Q N 1.361 121.207 119.800 0.077 0.000 2.386 78 Q HA 0.153 4.493 4.340 -0.000 0.000 0.172 78 Q C 0.699 176.737 176.000 0.063 0.000 1.009 78 Q CA -0.652 55.190 55.803 0.064 0.000 1.039 78 Q CB 1.112 29.886 28.738 0.060 0.000 1.544 78 Q HN 0.521 nan 8.270 nan 0.000 0.515 79 E N -0.265 119.980 120.200 0.075 0.000 2.274 79 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 79 E C 0.398 176.927 176.600 -0.119 0.000 0.996 79 E CA 0.947 57.356 56.400 0.016 0.000 0.840 79 E CB 0.257 30.001 29.700 0.074 0.000 0.772 79 E HN 0.404 nan 8.360 nan 0.000 0.491 80 H N -1.283 117.795 119.070 0.013 0.000 2.662 80 H HA 0.251 4.807 4.556 -0.000 0.000 0.268 80 H C -0.513 174.821 175.328 0.009 0.000 1.152 80 H CA -0.249 55.803 56.048 0.007 0.000 1.072 80 H CB 0.876 30.639 29.762 0.001 0.000 1.660 80 H HN -0.133 nan 8.280 nan 0.000 0.584 81 S N 1.196 116.949 115.700 0.088 0.000 2.544 81 S HA 0.070 4.540 4.470 -0.000 0.000 0.290 81 S C 0.412 175.045 174.600 0.054 0.000 1.276 81 S CA -0.284 57.960 58.200 0.073 0.000 1.075 81 S CB 0.782 64.026 63.200 0.073 0.000 0.849 81 S HN 0.072 nan 8.310 nan 0.000 0.494 82 V N 5.170 125.116 119.914 0.053 0.000 2.488 82 V HA 0.314 4.434 4.120 -0.000 0.000 0.277 82 V C 0.331 176.496 176.094 0.118 0.000 1.046 82 V CA -0.233 62.082 62.300 0.024 0.000 0.986 82 V CB 0.875 32.658 31.823 -0.067 0.000 0.989 82 V HN 0.680 nan 8.190 nan 0.000 0.475 83 V N 5.277 125.268 119.914 0.128 0.000 3.074 83 V HA 0.565 4.685 4.120 -0.000 0.000 0.314 83 V C -0.677 175.600 176.094 0.305 0.000 1.117 83 V CA -0.937 61.485 62.300 0.204 0.000 1.014 83 V CB 2.239 34.116 31.823 0.091 0.000 1.057 83 V HN 0.639 nan 8.190 nan 0.000 0.438 84 L N 2.374 123.735 121.223 0.229 0.000 2.313 84 L HA 0.673 5.013 4.340 -0.000 0.000 0.283 84 L C -0.799 176.147 176.870 0.126 0.000 1.013 84 L CA -0.048 54.900 54.840 0.180 0.000 0.816 84 L CB 1.190 43.212 42.059 -0.063 0.000 1.236 84 L HN 0.549 nan 8.230 nan 0.000 0.419 85 I N 4.702 125.369 120.570 0.161 0.000 2.385 85 I HA 0.407 4.577 4.170 -0.000 0.000 0.294 85 I C 1.048 177.350 176.117 0.307 0.000 0.988 85 I CA 0.278 61.678 61.300 0.167 0.000 1.265 85 I CB 1.375 39.402 38.000 0.044 0.000 1.388 85 I HN 0.776 nan 8.210 nan 0.000 0.480 86 R N 4.253 124.951 120.500 0.329 0.000 2.164 86 R HA 0.337 4.677 4.340 -0.000 0.000 0.198 86 R C 0.188 176.615 176.300 0.212 0.000 1.028 86 R CA 0.651 56.974 56.100 0.373 0.000 1.083 86 R CB 0.253 30.766 30.300 0.355 0.000 1.026 86 R HN 0.857 nan 8.270 nan 0.000 0.514 87 G N -0.313 108.673 108.800 0.309 0.000 3.399 87 G HA2 0.122 4.082 3.960 -0.000 0.000 0.685 87 G HA3 0.122 4.082 3.960 -0.000 0.000 0.685 87 G C -0.317 174.643 174.900 0.100 0.000 0.952 87 G CA -0.298 44.952 45.100 0.250 0.000 0.793 87 G HN 0.664 nan 8.290 nan 0.000 0.492 88 G N 2.106 110.964 108.800 0.097 0.000 2.174 88 G HA2 0.730 4.690 3.960 -0.000 0.000 0.312 88 G HA3 0.730 4.690 3.960 -0.000 0.000 0.312 88 G C -0.026 174.953 174.900 0.132 0.000 1.663 88 G CA 0.368 45.511 45.100 0.071 0.000 0.920 88 G HN 1.644 nan 8.290 nan 0.000 0.664 89 R N 0.012 120.502 120.500 -0.017 0.000 3.271 89 R HA 0.637 4.977 4.340 -0.000 0.000 0.245 89 R C -0.297 176.011 176.300 0.012 0.000 1.112 89 R CA -0.239 55.830 56.100 -0.052 0.000 1.102 89 R CB 0.121 30.369 30.300 -0.087 0.000 0.928 89 R HN 0.685 nan 8.270 nan 0.000 0.497 90 V N -0.051 119.826 119.914 -0.060 0.000 2.881 90 V HA 0.115 4.235 4.120 -0.000 0.000 0.254 90 V C -0.712 175.322 176.094 -0.100 0.000 0.880 90 V CA -0.831 61.410 62.300 -0.098 0.000 0.926 90 V CB 1.010 32.689 31.823 -0.240 0.000 1.033 90 V HN 0.819 nan 8.190 nan 0.000 0.501 91 K N 1.928 122.287 120.400 -0.068 0.000 3.053 91 K HA -0.076 4.244 4.320 -0.000 0.000 0.234 91 K C 0.412 176.973 176.600 -0.065 0.000 0.848 91 K CA 1.522 57.774 56.287 -0.058 0.000 1.081 91 K CB -0.624 31.851 32.500 -0.042 0.000 1.020 91 K HN 0.693 nan 8.250 nan 0.000 0.293 92 D N -0.319 120.033 120.400 -0.081 0.000 2.075 92 D HA 0.100 4.740 4.640 -0.000 0.000 0.680 92 D C -1.112 175.138 176.300 -0.084 0.000 0.749 92 D CA -0.137 53.815 54.000 -0.081 0.000 1.219 92 D CB 0.216 40.956 40.800 -0.100 0.000 1.394 92 D HN 0.260 nan 8.370 nan 0.000 0.388 93 L N 2.116 123.278 121.223 -0.101 0.000 2.342 93 L HA 0.538 4.878 4.340 -0.000 0.000 0.276 93 L C -2.420 174.415 176.870 -0.058 0.000 0.997 93 L CA -1.741 53.050 54.840 -0.082 0.000 0.838 93 L CB 1.815 43.805 42.059 -0.115 0.000 1.224 93 L HN -0.223 nan 8.230 nan 0.000 0.416 94 P HA 0.021 nan 4.420 nan 0.000 0.264 94 P C 0.733 178.022 177.300 -0.018 0.000 1.183 94 P CA 0.410 63.495 63.100 -0.025 0.000 0.763 94 P CB 0.636 32.327 31.700 -0.015 0.000 0.807 95 G N 2.031 110.820 108.800 -0.019 0.000 2.366 95 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.299 95 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.299 95 G C -0.136 174.765 174.900 0.002 0.000 1.020 95 G CA -0.076 45.021 45.100 -0.004 0.000 1.026 95 G HN 0.485 nan 8.290 nan 0.000 0.512 96 V N 0.825 120.719 119.914 -0.033 0.000 2.327 96 V HA 0.395 4.515 4.120 -0.000 0.000 0.272 96 V C 0.782 176.815 176.094 -0.102 0.000 1.019 96 V CA -0.657 61.624 62.300 -0.031 0.000 0.814 96 V CB 1.037 32.828 31.823 -0.052 0.000 1.040 96 V HN 0.531 nan 8.190 nan 0.000 0.440 97 R N 2.671 123.060 120.500 -0.186 0.000 2.696 97 R HA 0.460 4.800 4.340 -0.000 0.000 0.355 97 R C -1.099 174.684 176.300 -0.861 0.000 1.138 97 R CA -0.207 55.612 56.100 -0.468 0.000 1.059 97 R CB 0.230 30.201 30.300 -0.548 0.000 1.380 97 R HN 0.564 nan 8.270 nan 0.000 0.578 98 Y N -1.081 119.238 120.300 0.031 0.000 2.552 98 Y HA 0.356 4.906 4.550 -0.000 0.000 0.337 98 Y C -0.414 175.515 175.900 0.049 0.000 1.094 98 Y CA -1.189 56.953 58.100 0.070 0.000 1.028 98 Y CB 1.579 40.063 38.460 0.040 0.000 1.321 98 Y HN 0.040 nan 8.280 nan 0.000 0.456 99 H N 1.306 120.501 119.070 0.209 0.000 2.569 99 H HA 0.601 5.157 4.556 0.000 0.000 0.357 99 H C -0.839 174.556 175.328 0.112 0.000 1.153 99 H CA -0.682 55.454 56.048 0.148 0.000 1.193 99 H CB 1.616 31.442 29.762 0.107 0.000 1.602 99 H HN 0.502 nan 8.280 nan 0.000 0.523 100 I N 2.600 123.249 120.570 0.131 0.000 2.342 100 I HA 0.067 4.237 4.170 -0.000 0.000 0.291 100 I C -0.158 175.982 176.117 0.040 0.000 1.010 100 I CA -0.655 60.679 61.300 0.058 0.000 1.308 100 I CB 1.128 39.109 38.000 -0.032 0.000 1.400 100 I HN 0.282 nan 8.210 nan 0.000 0.488 101 V N 7.409 127.338 119.914 0.025 0.000 2.302 101 V HA 0.087 4.207 4.120 -0.000 0.000 0.244 101 V C 0.880 176.924 176.094 -0.083 0.000 1.160 101 V CA -0.401 61.873 62.300 -0.042 0.000 1.127 101 V CB -0.644 31.100 31.823 -0.133 0.000 1.253 101 V HN 0.578 nan 8.190 nan 0.000 0.496 102 R N 3.298 123.753 120.500 -0.074 0.000 2.523 102 R HA 0.150 4.490 4.340 -0.000 0.000 0.281 102 R C 1.339 177.601 176.300 -0.062 0.000 0.969 102 R CA 1.119 57.182 56.100 -0.062 0.000 1.093 102 R CB 0.024 30.286 30.300 -0.063 0.000 0.917 102 R HN 1.082 nan 8.270 nan 0.000 0.408 103 G N 1.399 110.166 108.800 -0.055 0.000 2.144 103 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.218 103 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.218 103 G C -0.374 174.448 174.900 -0.129 0.000 0.988 103 G CA 0.038 45.097 45.100 -0.067 0.000 0.659 103 G HN 0.485 nan 8.290 nan 0.000 0.522 104 V N -0.041 119.762 119.914 -0.185 0.000 2.769 104 V HA 0.773 4.893 4.120 -0.000 0.000 0.312 104 V C 1.001 176.943 176.094 -0.254 0.000 1.061 104 V CA -0.513 61.564 62.300 -0.372 0.000 0.931 104 V CB 1.184 32.627 31.823 -0.633 0.000 1.010 104 V HN 0.584 nan 8.190 nan 0.000 0.433 105 Y N 0.712 120.995 120.300 -0.029 0.000 2.864 105 Y HA -0.370 4.180 4.550 0.000 0.000 0.468 105 Y C 1.357 177.254 175.900 -0.006 0.000 1.175 105 Y CA 1.041 59.132 58.100 -0.015 0.000 2.601 105 Y CB -0.851 37.600 38.460 -0.014 0.000 1.207 105 Y HN 0.632 nan 8.280 nan 0.000 0.627 106 D N 1.405 121.933 120.400 0.213 0.000 2.336 106 D HA 0.281 4.921 4.640 -0.000 0.000 0.229 106 D C 0.079 176.429 176.300 0.084 0.000 1.061 106 D CA 1.006 55.073 54.000 0.112 0.000 0.875 106 D CB -0.154 40.701 40.800 0.092 0.000 0.904 106 D HN 0.470 nan 8.370 nan 0.000 0.525 107 A N 0.936 123.800 122.820 0.074 0.000 2.294 107 A HA 0.617 4.936 4.320 -0.000 0.000 0.316 107 A C 0.198 177.793 177.584 0.018 0.000 1.359 107 A CA -0.559 51.504 52.037 0.043 0.000 0.956 107 A CB 0.543 19.555 19.000 0.020 0.000 1.155 107 A HN 0.101 nan 8.150 nan 0.000 0.544 108 A N 2.778 125.616 122.820 0.029 0.000 2.301 108 A HA 0.650 4.970 4.320 -0.000 0.000 0.298 108 A C 0.969 178.568 177.584 0.025 0.000 1.185 108 A CA 0.153 52.202 52.037 0.020 0.000 0.830 108 A CB 0.132 19.145 19.000 0.022 0.000 1.112 108 A HN 1.629 nan 8.150 nan 0.000 0.508 109 G N 0.548 109.359 108.800 0.018 0.000 2.760 109 G HA2 0.343 4.303 3.960 -0.000 0.000 0.236 109 G HA3 0.343 4.303 3.960 -0.000 0.000 0.236 109 G C 0.190 175.124 174.900 0.056 0.000 1.243 109 G CA -0.194 44.928 45.100 0.037 0.000 0.850 109 G HN 1.078 nan 8.290 nan 0.000 0.595 110 V N 1.064 121.033 119.914 0.092 0.000 2.529 110 V HA 0.086 4.206 4.120 -0.000 0.000 0.292 110 V C 0.964 177.092 176.094 0.057 0.000 1.028 110 V CA -0.146 62.212 62.300 0.097 0.000 1.074 110 V CB 0.671 32.590 31.823 0.160 0.000 0.958 110 V HN 0.757 nan 8.190 nan 0.000 0.481 111 K N 3.773 124.199 120.400 0.043 0.000 2.298 111 K HA 0.099 4.419 4.320 -0.000 0.000 0.280 111 K C 0.171 176.782 176.600 0.018 0.000 1.032 111 K CA -0.209 56.093 56.287 0.025 0.000 0.958 111 K CB 0.271 32.782 32.500 0.019 0.000 0.978 111 K HN 0.822 nan 8.250 nan 0.000 0.472 112 D N 0.755 121.160 120.400 0.008 0.000 2.945 112 D HA -0.183 4.457 4.640 -0.000 0.000 0.225 112 D C -0.480 175.815 176.300 -0.009 0.000 1.158 112 D CA 0.970 54.970 54.000 0.000 0.000 0.805 112 D CB -0.709 40.092 40.800 0.002 0.000 1.098 112 D HN 0.561 nan 8.370 nan 0.000 0.426 113 R N 0.676 121.170 120.500 -0.011 0.000 2.459 113 R HA 0.475 4.815 4.340 -0.000 0.000 0.281 113 R C 1.166 177.440 176.300 -0.043 0.000 1.050 113 R CA 0.024 56.100 56.100 -0.040 0.000 1.055 113 R CB 0.795 31.068 30.300 -0.045 0.000 1.045 113 R HN -0.030 nan 8.270 nan 0.000 0.495 114 K N 1.318 121.681 120.400 -0.062 0.000 2.556 114 K HA 0.184 4.504 4.320 -0.000 0.000 0.201 114 K C 0.554 177.117 176.600 -0.062 0.000 1.423 114 K CA -0.401 55.856 56.287 -0.049 0.000 1.010 114 K CB 0.306 32.784 32.500 -0.037 0.000 1.409 114 K HN 0.294 nan 8.250 nan 0.000 0.538 115 K N 1.804 122.150 120.400 -0.090 0.000 2.822 115 K HA 0.145 4.465 4.320 -0.000 0.000 0.237 115 K C 0.415 176.953 176.600 -0.104 0.000 1.128 115 K CA 0.446 56.678 56.287 -0.092 0.000 1.317 115 K CB -0.555 31.881 32.500 -0.106 0.000 1.759 115 K HN -0.094 nan 8.250 nan 0.000 0.520 116 S N 1.998 117.617 115.700 -0.134 0.000 2.629 116 S HA -0.001 4.469 4.470 -0.000 0.000 0.302 116 S C 1.085 175.618 174.600 -0.111 0.000 1.244 116 S CA 0.331 58.471 58.200 -0.099 0.000 1.098 116 S CB 0.230 63.371 63.200 -0.097 0.000 0.858 116 S HN 0.268 nan 8.310 nan 0.000 0.502 117 R N 1.353 121.841 120.500 -0.021 0.000 2.435 117 R HA 0.035 4.375 4.340 -0.000 0.000 0.221 117 R C 2.282 178.625 176.300 0.071 0.000 0.885 117 R CA 0.748 56.857 56.100 0.015 0.000 1.018 117 R CB -0.087 30.210 30.300 -0.003 0.000 1.259 117 R HN 0.740 nan 8.270 nan 0.000 0.597 118 S N 1.244 116.980 115.700 0.061 0.000 2.382 118 S HA -0.070 4.399 4.470 -0.000 0.000 0.228 118 S C 0.835 175.490 174.600 0.092 0.000 1.027 118 S CA 0.744 58.977 58.200 0.055 0.000 0.991 118 S CB -0.110 63.112 63.200 0.038 0.000 0.823 118 S HN 0.111 nan 8.310 nan 0.000 0.469 119 K N 0.447 120.948 120.400 0.169 0.000 2.154 119 K HA 0.325 4.645 4.320 -0.000 0.000 0.264 119 K C -0.507 176.356 176.600 0.439 0.000 1.008 119 K CA -0.347 56.080 56.287 0.233 0.000 0.937 119 K CB 0.152 32.852 32.500 0.333 0.000 1.002 119 K HN 0.240 nan 8.250 nan 0.000 0.469 120 Y N -0.692 119.612 120.300 0.005 0.000 4.929 120 Y HA -0.226 4.324 4.550 -0.000 0.000 0.253 120 Y C 0.924 176.818 175.900 -0.009 0.000 0.946 120 Y CA 0.831 58.934 58.100 0.004 0.000 1.905 120 Y CB -2.446 36.021 38.460 0.010 0.000 1.400 120 Y HN 1.053 nan 8.280 nan 0.000 0.531 121 G N 1.654 110.523 108.800 0.115 0.000 2.216 121 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.263 121 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.263 121 G C 0.107 175.032 174.900 0.041 0.000 0.837 121 G CA 1.134 46.261 45.100 0.046 0.000 1.227 121 G HN 0.530 nan 8.290 nan 0.000 0.407 122 T N 2.730 117.312 114.554 0.047 0.000 2.856 122 T HA 0.468 4.818 4.350 -0.000 0.000 0.283 122 T C 0.383 175.090 174.700 0.011 0.000 1.008 122 T CA -0.929 61.187 62.100 0.028 0.000 0.997 122 T CB 1.567 70.453 68.868 0.029 0.000 0.992 122 T HN 0.287 nan 8.240 nan 0.000 0.454 123 K N 2.031 122.434 120.400 0.005 0.000 2.401 123 K HA 0.155 4.475 4.320 -0.000 0.000 0.278 123 K C 0.260 176.859 176.600 -0.001 0.000 1.018 123 K CA -0.582 55.705 56.287 -0.000 0.000 0.981 123 K CB 0.586 33.085 32.500 -0.002 0.000 0.933 123 K HN 0.386 nan 8.250 nan 0.000 0.477 124 K N 5.180 125.578 120.400 -0.003 0.000 2.402 124 K HA 0.007 4.327 4.320 -0.000 0.000 0.279 124 K C -1.959 174.639 176.600 -0.004 0.000 1.082 124 K CA -0.790 55.495 56.287 -0.004 0.000 1.080 124 K CB -0.194 32.303 32.500 -0.004 0.000 0.899 124 K HN 0.354 nan 8.250 nan 0.000 0.469 125 P HA 0.088 nan 4.420 nan 0.000 0.272 125 P C -1.036 176.261 177.300 -0.005 0.000 1.230 125 P CA -0.383 62.714 63.100 -0.005 0.000 0.788 125 P CB 0.785 32.482 31.700 -0.006 0.000 0.949 126 K N 0.962 121.359 120.400 -0.004 0.000 2.156 126 K HA 0.167 4.487 4.320 -0.000 0.000 0.271 126 K C 0.734 177.332 176.600 -0.004 0.000 0.995 126 K CA -0.133 56.152 56.287 -0.004 0.000 0.890 126 K CB 0.630 33.128 32.500 -0.003 0.000 1.073 126 K HN 0.315 nan 8.250 nan 0.000 0.454 127 E N 2.795 122.993 120.200 -0.004 0.000 2.489 127 E HA 0.139 4.489 4.350 -0.000 0.000 0.193 127 E C 0.181 176.779 176.600 -0.003 0.000 1.057 127 E CA 0.214 56.611 56.400 -0.004 0.000 0.866 127 E CB 0.103 29.801 29.700 -0.004 0.000 0.916 127 E HN 0.801 nan 8.360 nan 0.000 0.500 128 A N 0.000 122.818 122.820 -0.003 0.000 2.254 128 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 128 A CA 0.000 52.035 52.037 -0.002 0.000 0.836 128 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 128 A HN 0.000 nan 8.150 nan 0.000 0.486