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 3kni_1_O DATA FIRST_RESID 1 DATA SEQUENCE MIQPQTYLEV ADNTGARKIM CIRVLKGSNA KYATVGDVIV ASVKEAIPRG DATA SEQUENCE AVKEGDVVKA VVVRTKKEIK RPDGSAIRFD DNAAVIINNQ LEPRGTRVFG DATA SEQUENCE PVARELREKG FMKIVSLAPE VL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.277 176.300 -0.038 0.000 1.140 1 M CA 0.000 55.234 55.300 -0.109 0.000 0.988 1 M CB 0.000 32.407 32.600 -0.322 0.000 1.302 2 I N 2.107 122.704 120.570 0.045 0.000 2.577 2 I HA 0.690 4.860 4.170 -0.000 0.000 0.300 2 I C -0.058 176.150 176.117 0.150 0.000 0.990 2 I CA 0.048 61.390 61.300 0.070 0.000 1.283 2 I CB 1.235 39.259 38.000 0.041 0.000 1.411 2 I HN 0.888 nan 8.210 nan 0.000 0.515 3 Q N 5.178 125.052 119.800 0.122 0.000 2.647 3 Q HA 0.437 4.777 4.340 -0.000 0.000 0.283 3 Q C -3.167 172.872 176.000 0.065 0.000 0.943 3 Q CA -1.543 54.340 55.803 0.134 0.000 0.813 3 Q CB 2.385 31.280 28.738 0.262 0.000 1.477 3 Q HN 0.348 nan 8.270 nan 0.000 0.393 4 P HA -0.156 nan 4.420 nan 0.000 0.259 4 P C -0.226 177.085 177.300 0.017 0.000 1.163 4 P CA 1.058 64.163 63.100 0.009 0.000 0.760 4 P CB 0.672 32.373 31.700 0.002 0.000 0.762 5 Q N -0.540 119.254 119.800 -0.011 0.000 2.393 5 Q HA -0.103 4.237 4.340 -0.000 0.000 0.181 5 Q C -0.392 175.632 176.000 0.041 0.000 0.594 5 Q CA 1.476 57.282 55.803 0.005 0.000 1.339 5 Q CB -2.171 26.593 28.738 0.043 0.000 1.164 5 Q HN 0.583 nan 8.270 nan 0.000 0.974 6 T N 0.268 114.837 114.554 0.024 0.000 2.874 6 T HA 0.570 4.920 4.350 -0.000 0.000 0.281 6 T C -0.124 174.600 174.700 0.040 0.000 0.994 6 T CA -0.120 62.032 62.100 0.086 0.000 1.015 6 T CB 0.523 69.428 68.868 0.062 0.000 1.028 6 T HN 0.151 nan 8.240 nan 0.000 0.523 7 Y N 0.142 120.446 120.300 0.007 0.000 2.534 7 Y HA 0.662 5.212 4.550 -0.000 0.000 0.329 7 Y C -0.327 175.572 175.900 -0.001 0.000 1.154 7 Y CA -1.371 56.731 58.100 0.004 0.000 1.192 7 Y CB 1.148 39.611 38.460 0.005 0.000 1.275 7 Y HN 0.206 nan 8.280 nan 0.000 0.491 8 L N 1.636 122.935 121.223 0.128 0.000 2.482 8 L HA 0.315 4.655 4.340 -0.000 0.000 0.263 8 L C -0.662 176.242 176.870 0.057 0.000 0.957 8 L CA -1.078 53.799 54.840 0.062 0.000 0.836 8 L CB 1.790 43.852 42.059 0.005 0.000 1.324 8 L HN 0.607 nan 8.230 nan 0.000 0.406 9 E N 1.002 121.226 120.200 0.039 0.000 2.383 9 E HA 0.359 4.709 4.350 -0.000 0.000 0.264 9 E C -0.474 176.130 176.600 0.007 0.000 1.050 9 E CA -0.160 56.261 56.400 0.035 0.000 0.896 9 E CB 1.168 30.886 29.700 0.030 0.000 0.982 9 E HN 0.323 nan 8.360 nan 0.000 0.424 10 V N 1.451 121.375 119.914 0.016 0.000 2.385 10 V HA 0.565 4.685 4.120 -0.000 0.000 0.269 10 V C 0.531 176.598 176.094 -0.044 0.000 1.043 10 V CA -0.249 62.042 62.300 -0.014 0.000 0.906 10 V CB 0.922 32.748 31.823 0.004 0.000 0.995 10 V HN 0.693 nan 8.190 nan 0.000 0.467 11 A N 4.133 126.885 122.820 -0.114 0.000 2.648 11 A HA 0.507 4.826 4.320 -0.000 0.000 0.269 11 A C 0.381 177.682 177.584 -0.472 0.000 1.392 11 A CA 0.276 52.192 52.037 -0.202 0.000 1.019 11 A CB -1.139 17.757 19.000 -0.173 0.000 1.009 11 A HN 1.173 nan 8.150 nan 0.000 0.565 12 D N -2.647 117.432 120.400 -0.535 0.000 2.710 12 D HA 0.000 4.640 4.640 -0.000 0.000 0.276 12 D C -0.133 175.948 176.300 -0.364 0.000 1.267 12 D CA -0.447 53.074 54.000 -0.797 0.000 0.772 12 D CB -0.353 40.201 40.800 -0.409 0.000 1.299 12 D HN -0.014 nan 8.370 nan 0.000 0.421 13 N N -0.562 118.014 118.700 -0.205 0.000 2.573 13 N HA -0.104 4.636 4.740 -0.000 0.000 0.187 13 N C 1.253 176.806 175.510 0.071 0.000 1.107 13 N CA 0.905 54.064 53.050 0.181 0.000 0.918 13 N CB -0.872 37.745 38.487 0.216 0.000 0.966 13 N HN 0.487 nan 8.380 nan 0.000 0.448 14 T N -0.430 114.118 114.554 -0.009 0.000 2.701 14 T HA -0.180 4.170 4.350 -0.000 0.000 0.265 14 T C 1.464 176.179 174.700 0.025 0.000 1.032 14 T CA 2.848 64.947 62.100 -0.002 0.000 1.158 14 T CB -0.575 68.278 68.868 -0.024 0.000 0.854 14 T HN 0.711 nan 8.240 nan 0.000 0.463 15 G N -0.213 108.614 108.800 0.045 0.000 2.697 15 G HA2 0.035 3.995 3.960 -0.000 0.000 0.200 15 G HA3 0.035 3.995 3.960 -0.000 0.000 0.200 15 G C 0.318 175.244 174.900 0.043 0.000 1.106 15 G CA -0.026 45.103 45.100 0.047 0.000 0.748 15 G HN 0.960 nan 8.290 nan 0.000 0.503 16 A N 0.471 123.308 122.820 0.030 0.000 2.511 16 A HA 0.700 5.019 4.320 -0.000 0.000 0.242 16 A C 1.206 178.813 177.584 0.039 0.000 1.069 16 A CA 1.427 53.480 52.037 0.028 0.000 0.763 16 A CB 0.581 19.589 19.000 0.014 0.000 1.001 16 A HN 0.444 nan 8.150 nan 0.000 0.498 17 R N 0.558 121.086 120.500 0.047 0.000 2.087 17 R HA 0.220 4.560 4.340 -0.000 0.000 0.213 17 R C 0.097 176.435 176.300 0.063 0.000 1.137 17 R CA 1.339 57.474 56.100 0.058 0.000 1.022 17 R CB 0.066 30.401 30.300 0.058 0.000 0.920 17 R HN 0.762 nan 8.270 nan 0.000 0.451 18 K N 0.297 120.743 120.400 0.077 0.000 2.375 18 K HA 0.516 4.836 4.320 -0.000 0.000 0.249 18 K C -1.001 175.645 176.600 0.076 0.000 0.942 18 K CA -0.725 55.631 56.287 0.115 0.000 0.806 18 K CB 2.646 35.270 32.500 0.206 0.000 1.227 18 K HN 0.073 nan 8.250 nan 0.000 0.430 19 I N -0.817 119.772 120.570 0.032 0.000 2.644 19 I HA 0.418 4.588 4.170 -0.000 0.000 0.291 19 I C -0.980 174.985 176.117 -0.253 0.000 1.180 19 I CA -0.983 60.265 61.300 -0.088 0.000 1.040 19 I CB 2.061 40.027 38.000 -0.057 0.000 1.255 19 I HN 0.588 nan 8.210 nan 0.000 0.422 20 M N 6.630 125.961 119.600 -0.449 0.000 2.180 20 M HA 0.356 4.835 4.480 -0.000 0.000 0.358 20 M C -0.294 175.843 176.300 -0.271 0.000 1.233 20 M CA -0.293 54.642 55.300 -0.608 0.000 1.114 20 M CB 1.124 33.267 32.600 -0.762 0.000 1.594 20 M HN 0.978 nan 8.290 nan 0.000 0.467 21 C N 7.278 126.467 119.300 -0.185 0.000 2.651 21 C HA 0.156 4.615 4.460 -0.000 0.000 0.410 21 C C 1.453 176.396 174.990 -0.080 0.000 1.372 21 C CA -0.615 58.346 59.018 -0.095 0.000 1.707 21 C CB -0.904 26.808 27.740 -0.047 0.000 2.501 21 C HN 0.943 nan 8.230 nan 0.000 0.598 22 I N 3.881 124.412 120.570 -0.064 0.000 3.035 22 I HA 0.237 4.407 4.170 -0.000 0.000 0.271 22 I C 1.045 177.144 176.117 -0.030 0.000 1.190 22 I CA 0.977 62.249 61.300 -0.047 0.000 1.472 22 I CB -0.945 37.029 38.000 -0.043 0.000 1.116 22 I HN 0.707 nan 8.210 nan 0.000 0.443 23 R N 0.156 120.641 120.500 -0.026 0.000 2.979 23 R HA 0.201 4.541 4.340 -0.000 0.000 0.245 23 R C -1.660 174.632 176.300 -0.014 0.000 1.104 23 R CA -0.515 55.574 56.100 -0.019 0.000 1.056 23 R CB 0.484 30.773 30.300 -0.018 0.000 1.265 23 R HN -0.162 nan 8.270 nan 0.000 0.470 24 V N 5.594 125.501 119.914 -0.011 0.000 2.439 24 V HA 0.386 4.506 4.120 -0.000 0.000 0.271 24 V C -0.235 175.854 176.094 -0.007 0.000 1.040 24 V CA -0.286 62.011 62.300 -0.005 0.000 1.002 24 V CB 0.463 32.287 31.823 0.001 0.000 1.000 24 V HN 0.666 nan 8.190 nan 0.000 0.477 25 L N 7.086 128.309 121.223 -0.000 0.000 2.462 25 L HA 0.367 4.707 4.340 -0.000 0.000 0.283 25 L C 0.484 177.358 176.870 0.007 0.000 1.166 25 L CA 0.423 55.265 54.840 0.004 0.000 0.964 25 L CB -0.222 41.844 42.059 0.013 0.000 1.294 25 L HN 0.946 nan 8.230 nan 0.000 0.449 26 K N 0.878 121.278 120.400 -0.001 0.000 2.832 26 K HA 0.271 4.591 4.320 -0.000 0.000 0.279 26 K C 0.949 177.546 176.600 -0.005 0.000 2.110 26 K CA 0.041 56.329 56.287 0.001 0.000 1.163 26 K CB -0.108 32.392 32.500 0.001 0.000 2.731 26 K HN 0.468 nan 8.250 nan 0.000 0.582 27 G N 0.517 109.310 108.800 -0.012 0.000 2.608 27 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.212 27 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.212 27 G C 0.868 175.758 174.900 -0.017 0.000 1.572 27 G CA 0.678 45.770 45.100 -0.014 0.000 1.064 27 G HN 0.442 nan 8.290 nan 0.000 0.556 28 S N -0.982 114.706 115.700 -0.020 0.000 2.497 28 S HA 0.032 4.502 4.470 -0.000 0.000 0.221 28 S C 0.883 175.465 174.600 -0.029 0.000 1.037 28 S CA 0.719 58.907 58.200 -0.021 0.000 0.920 28 S CB 0.106 63.296 63.200 -0.018 0.000 0.800 28 S HN 0.668 nan 8.310 nan 0.000 0.505 29 N N 1.303 119.980 118.700 -0.038 0.000 2.598 29 N HA 0.418 5.158 4.740 -0.000 0.000 0.295 29 N C -0.540 174.923 175.510 -0.078 0.000 1.729 29 N CA -0.210 52.808 53.050 -0.054 0.000 0.877 29 N CB 0.003 38.460 38.487 -0.051 0.000 1.405 29 N HN 0.372 nan 8.380 nan 0.000 0.491 30 A N 0.744 123.521 122.820 -0.072 0.000 2.520 30 A HA 0.233 4.553 4.320 -0.000 0.000 0.245 30 A C 1.301 178.785 177.584 -0.166 0.000 1.072 30 A CA -0.177 51.804 52.037 -0.094 0.000 0.761 30 A CB 0.704 19.672 19.000 -0.055 0.000 1.004 30 A HN 0.173 nan 8.150 nan 0.000 0.499 31 K N 1.173 121.393 120.400 -0.300 0.000 1.973 31 K HA -0.039 4.281 4.320 -0.000 0.000 0.210 31 K C -0.185 176.055 176.600 -0.599 0.000 1.045 31 K CA 1.674 57.597 56.287 -0.607 0.000 0.937 31 K CB -0.404 31.427 32.500 -1.114 0.000 0.721 31 K HN 0.779 nan 8.250 nan 0.000 0.438 32 Y N -1.553 118.746 120.300 -0.002 0.000 2.602 32 Y HA 0.623 5.173 4.550 -0.000 0.000 0.342 32 Y C -0.418 175.478 175.900 -0.006 0.000 1.029 32 Y CA -1.678 56.420 58.100 -0.003 0.000 1.080 32 Y CB 1.474 39.934 38.460 0.000 0.000 1.284 32 Y HN -0.037 nan 8.280 nan 0.000 0.485 33 A N 0.851 123.763 122.820 0.153 0.000 2.330 33 A HA 0.653 4.973 4.320 -0.000 0.000 0.313 33 A C -0.160 177.457 177.584 0.056 0.000 1.124 33 A CA -0.556 51.524 52.037 0.073 0.000 0.774 33 A CB 1.353 20.371 19.000 0.031 0.000 1.198 33 A HN 0.763 nan 8.150 nan 0.000 0.465 34 T N 0.732 115.308 114.554 0.036 0.000 2.891 34 T HA 0.439 4.789 4.350 -0.000 0.000 0.294 34 T C 0.300 174.984 174.700 -0.027 0.000 1.065 34 T CA -0.271 61.838 62.100 0.014 0.000 0.936 34 T CB 0.421 69.302 68.868 0.022 0.000 1.415 34 T HN 0.570 nan 8.240 nan 0.000 0.572 35 V N 1.229 121.123 119.914 -0.033 0.000 2.673 35 V HA 0.402 4.522 4.120 -0.000 0.000 0.303 35 V C 1.678 177.701 176.094 -0.119 0.000 1.046 35 V CA 1.550 63.802 62.300 -0.080 0.000 1.126 35 V CB 0.343 32.139 31.823 -0.044 0.000 0.934 35 V HN 1.247 nan 8.190 nan 0.000 0.487 36 G N 3.405 112.070 108.800 -0.226 0.000 2.175 36 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.244 36 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.244 36 G C -0.166 174.551 174.900 -0.305 0.000 0.982 36 G CA 0.065 44.966 45.100 -0.332 0.000 0.641 36 G HN 0.690 nan 8.290 nan 0.000 0.527 37 D N 0.199 120.484 120.400 -0.191 0.000 2.228 37 D HA 0.606 5.246 4.640 -0.000 0.000 0.247 37 D C 0.808 177.066 176.300 -0.070 0.000 0.995 37 D CA -0.365 53.582 54.000 -0.089 0.000 0.903 37 D CB 2.260 43.039 40.800 -0.035 0.000 1.205 37 D HN 0.192 nan 8.370 nan 0.000 0.459 38 V N 0.484 120.407 119.914 0.015 0.000 3.295 38 V HA 0.640 4.759 4.120 -0.000 0.000 0.308 38 V C 0.611 176.712 176.094 0.012 0.000 1.068 38 V CA -0.637 61.687 62.300 0.040 0.000 1.062 38 V CB 1.021 32.901 31.823 0.096 0.000 1.162 38 V HN 0.629 nan 8.190 nan 0.000 0.456 39 I N -2.057 118.519 120.570 0.009 0.000 2.842 39 I HA 0.660 4.830 4.170 -0.000 0.000 0.296 39 I C -1.335 174.778 176.117 -0.007 0.000 1.538 39 I CA -0.815 60.483 61.300 -0.004 0.000 0.994 39 I CB 1.925 39.916 38.000 -0.015 0.000 1.372 39 I HN 0.302 nan 8.210 nan 0.000 0.478 40 V N 2.960 122.866 119.914 -0.013 0.000 2.834 40 V HA 1.003 5.123 4.120 -0.000 0.000 0.313 40 V C 0.279 176.354 176.094 -0.031 0.000 1.060 40 V CA 0.211 62.501 62.300 -0.018 0.000 0.989 40 V CB 1.594 33.407 31.823 -0.016 0.000 1.041 40 V HN 1.142 nan 8.190 nan 0.000 0.459 41 A N 2.232 125.029 122.820 -0.039 0.000 2.599 41 A HA 0.659 4.979 4.320 -0.000 0.000 0.294 41 A C -0.713 176.834 177.584 -0.062 0.000 1.055 41 A CA -0.370 51.630 52.037 -0.062 0.000 0.683 41 A CB 1.589 20.543 19.000 -0.076 0.000 1.278 41 A HN 0.675 nan 8.150 nan 0.000 0.412 42 S N -0.333 115.319 115.700 -0.080 0.000 2.601 42 S HA 0.559 5.029 4.470 -0.000 0.000 0.271 42 S C -0.265 174.292 174.600 -0.073 0.000 1.305 42 S CA -0.260 57.901 58.200 -0.065 0.000 1.022 42 S CB 0.616 63.778 63.200 -0.064 0.000 0.940 42 S HN 1.213 nan 8.310 nan 0.000 0.525 43 V N 6.658 126.548 119.914 -0.040 0.000 2.318 43 V HA 0.310 4.430 4.120 -0.000 0.000 0.271 43 V C 0.926 177.019 176.094 -0.001 0.000 1.030 43 V CA -0.694 61.592 62.300 -0.024 0.000 0.844 43 V CB 1.047 32.865 31.823 -0.009 0.000 1.015 43 V HN 0.816 nan 8.190 nan 0.000 0.460 44 K N 3.422 123.831 120.400 0.014 0.000 2.025 44 K HA -0.048 4.271 4.320 -0.000 0.000 0.207 44 K C 0.724 177.368 176.600 0.074 0.000 1.049 44 K CA 1.181 57.511 56.287 0.071 0.000 0.933 44 K CB 0.222 32.834 32.500 0.187 0.000 0.714 44 K HN 0.946 nan 8.250 nan 0.000 0.438 45 E N -0.522 119.721 120.200 0.072 0.000 2.275 45 E HA 0.662 5.012 4.350 -0.000 0.000 0.270 45 E C -1.425 175.202 176.600 0.045 0.000 0.882 45 E CA -0.849 55.585 56.400 0.056 0.000 0.758 45 E CB 2.245 31.982 29.700 0.060 0.000 1.195 45 E HN 0.014 nan 8.360 nan 0.000 0.419 46 A N 2.957 125.798 122.820 0.035 0.000 2.485 46 A HA 0.658 4.978 4.320 -0.000 0.000 0.292 46 A C -1.058 176.544 177.584 0.030 0.000 1.147 46 A CA -0.845 51.211 52.037 0.032 0.000 0.750 46 A CB 1.014 20.030 19.000 0.026 0.000 1.331 46 A HN 0.555 nan 8.150 nan 0.000 0.419 47 I N 0.989 121.578 120.570 0.031 0.000 2.581 47 I HA 0.329 4.499 4.170 -0.000 0.000 0.288 47 I C -1.282 174.849 176.117 0.023 0.000 1.047 47 I CA -1.515 59.801 61.300 0.028 0.000 1.374 47 I CB 0.853 38.874 38.000 0.034 0.000 1.423 47 I HN 0.506 nan 8.210 nan 0.000 0.549 48 P HA -0.198 nan 4.420 nan 0.000 0.221 48 P C 0.139 177.448 177.300 0.015 0.000 1.153 48 P CA 1.507 64.617 63.100 0.015 0.000 0.858 48 P CB 0.125 31.833 31.700 0.013 0.000 0.783 49 R N -1.305 119.205 120.500 0.017 0.000 2.748 49 R HA 0.318 4.658 4.340 -0.000 0.000 0.395 49 R C 0.595 176.905 176.300 0.017 0.000 1.128 49 R CA -0.349 55.760 56.100 0.015 0.000 1.042 49 R CB -0.356 29.953 30.300 0.015 0.000 1.392 49 R HN 0.047 nan 8.270 nan 0.000 0.582 50 G N 0.608 109.419 108.800 0.018 0.000 2.341 50 G HA2 0.090 4.050 3.960 -0.000 0.000 0.231 50 G HA3 0.090 4.050 3.960 -0.000 0.000 0.231 50 G C 0.469 175.378 174.900 0.014 0.000 1.206 50 G CA 0.265 45.376 45.100 0.018 0.000 0.865 50 G HN 0.380 nan 8.290 nan 0.000 0.515 51 A N 1.584 124.413 122.820 0.015 0.000 2.708 51 A HA 0.626 4.946 4.320 -0.000 0.000 0.293 51 A C 0.151 177.739 177.584 0.007 0.000 1.303 51 A CA -0.085 51.959 52.037 0.011 0.000 0.949 51 A CB 0.240 19.248 19.000 0.012 0.000 1.121 51 A HN 1.662 nan 8.150 nan 0.000 0.542 52 V N -0.711 119.208 119.914 0.008 0.000 2.852 52 V HA 0.319 4.439 4.120 -0.000 0.000 0.256 52 V C -1.966 174.134 176.094 0.009 0.000 1.816 52 V CA -0.725 61.578 62.300 0.006 0.000 0.898 52 V CB 2.096 33.922 31.823 0.004 0.000 1.373 52 V HN 0.525 nan 8.190 nan 0.000 0.447 53 K N 2.111 122.515 120.400 0.007 0.000 2.466 53 K HA 0.612 4.932 4.320 -0.000 0.000 0.260 53 K C -0.827 175.779 176.600 0.009 0.000 1.011 53 K CA -0.731 55.562 56.287 0.009 0.000 0.871 53 K CB 1.586 34.091 32.500 0.008 0.000 1.404 53 K HN 0.669 nan 8.250 nan 0.000 0.450 54 E N 0.962 121.169 120.200 0.013 0.000 1.985 54 E HA 0.260 4.610 4.350 -0.000 0.000 0.268 54 E C -0.039 176.566 176.600 0.009 0.000 1.219 54 E CA 0.230 56.638 56.400 0.014 0.000 0.942 54 E CB -0.061 29.650 29.700 0.020 0.000 1.045 54 E HN 0.798 nan 8.360 nan 0.000 0.413 55 G N 3.467 112.269 108.800 0.004 0.000 2.161 55 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.140 55 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.140 55 G C -0.360 174.539 174.900 -0.002 0.000 1.040 55 G CA -0.736 44.364 45.100 0.001 0.000 0.735 55 G HN 0.426 nan 8.290 nan 0.000 0.496 56 D N -0.820 119.577 120.400 -0.005 0.000 2.392 56 D HA 0.721 5.361 4.640 -0.000 0.000 0.246 56 D C 0.624 176.916 176.300 -0.013 0.000 1.013 56 D CA -0.452 53.544 54.000 -0.007 0.000 0.993 56 D CB 2.116 42.913 40.800 -0.005 0.000 1.219 56 D HN 0.155 nan 8.370 nan 0.000 0.538 57 V N 0.920 120.826 119.914 -0.013 0.000 2.841 57 V HA 0.094 4.214 4.120 -0.000 0.000 0.363 57 V C 0.462 176.547 176.094 -0.016 0.000 1.330 57 V CA -0.625 61.664 62.300 -0.018 0.000 1.207 57 V CB 0.436 32.249 31.823 -0.016 0.000 1.318 57 V HN 0.493 nan 8.190 nan 0.000 0.603 58 V N -0.607 119.298 119.914 -0.015 0.000 3.378 58 V HA 0.091 4.211 4.120 -0.000 0.000 0.289 58 V C 0.156 176.243 176.094 -0.011 0.000 1.269 58 V CA 0.276 62.569 62.300 -0.012 0.000 1.372 58 V CB 0.372 32.188 31.823 -0.012 0.000 1.017 58 V HN 0.582 nan 8.190 nan 0.000 0.518 59 K N 2.049 122.447 120.400 -0.004 0.000 2.156 59 K HA 0.847 5.167 4.320 -0.000 0.000 0.254 59 K C -0.450 176.156 176.600 0.010 0.000 0.950 59 K CA 0.040 56.330 56.287 0.004 0.000 0.849 59 K CB 1.818 34.325 32.500 0.012 0.000 1.100 59 K HN 1.320 nan 8.250 nan 0.000 0.434 60 A N 1.447 124.275 122.820 0.014 0.000 2.594 60 A HA 0.416 4.736 4.320 -0.000 0.000 0.296 60 A C -1.666 175.925 177.584 0.012 0.000 1.061 60 A CA -0.692 51.354 52.037 0.015 0.000 0.689 60 A CB 1.372 20.365 19.000 -0.012 0.000 1.280 60 A HN 0.473 nan 8.150 nan 0.000 0.406 61 V N 2.204 122.127 119.914 0.016 0.000 2.644 61 V HA 0.602 4.722 4.120 -0.000 0.000 0.295 61 V C 0.066 176.077 176.094 -0.138 0.000 1.053 61 V CA -0.263 61.988 62.300 -0.082 0.000 0.987 61 V CB 1.521 33.223 31.823 -0.202 0.000 1.006 61 V HN 0.893 nan 8.190 nan 0.000 0.472 62 V N 6.140 125.951 119.914 -0.172 0.000 2.649 62 V HA 0.230 4.350 4.120 -0.000 0.000 0.292 62 V C 0.892 176.862 176.094 -0.206 0.000 1.055 62 V CA 0.857 63.066 62.300 -0.152 0.000 1.023 62 V CB 1.572 33.326 31.823 -0.115 0.000 0.992 62 V HN 0.940 nan 8.190 nan 0.000 0.480 63 V N 2.120 121.912 119.914 -0.203 0.000 3.431 63 V HA 0.493 4.613 4.120 -0.000 0.000 0.255 63 V C 0.575 176.439 176.094 -0.382 0.000 1.403 63 V CA -0.043 62.103 62.300 -0.257 0.000 1.101 63 V CB 0.021 31.704 31.823 -0.233 0.000 0.891 63 V HN 0.720 nan 8.190 nan 0.000 0.446 64 R N 1.128 121.401 120.500 -0.380 0.000 2.604 64 R HA 0.674 5.014 4.340 -0.000 0.000 0.281 64 R C -0.922 175.274 176.300 -0.175 0.000 1.020 64 R CA 0.321 56.075 56.100 -0.576 0.000 0.899 64 R CB 2.377 32.179 30.300 -0.831 0.000 1.205 64 R HN 0.523 nan 8.270 nan 0.000 0.450 65 T N -1.324 113.255 114.554 0.041 0.000 2.887 65 T HA 0.269 4.618 4.350 -0.000 0.000 0.288 65 T C 0.596 175.401 174.700 0.174 0.000 1.021 65 T CA -0.925 61.234 62.100 0.098 0.000 1.000 65 T CB 2.197 71.111 68.868 0.076 0.000 1.034 65 T HN 0.447 nan 8.240 nan 0.000 0.467 66 K N 1.209 121.666 120.400 0.095 0.000 2.167 66 K HA 0.136 4.456 4.320 -0.000 0.000 0.203 66 K C 0.727 177.357 176.600 0.050 0.000 1.052 66 K CA 0.966 57.301 56.287 0.079 0.000 0.956 66 K CB -0.272 32.254 32.500 0.043 0.000 0.735 66 K HN 0.578 nan 8.250 nan 0.000 0.451 67 K N 2.844 123.264 120.400 0.033 0.000 2.312 67 K HA 0.013 4.333 4.320 -0.000 0.000 0.287 67 K C -0.729 175.883 176.600 0.020 0.000 1.062 67 K CA -0.339 55.951 56.287 0.005 0.000 0.934 67 K CB 0.411 32.896 32.500 -0.026 0.000 1.027 67 K HN 0.231 nan 8.250 nan 0.000 0.478 68 E N 5.300 125.499 120.200 -0.000 0.000 2.534 68 E HA -0.093 4.257 4.350 -0.000 0.000 0.264 68 E C -0.218 176.388 176.600 0.010 0.000 0.981 68 E CA 0.310 56.706 56.400 -0.006 0.000 0.948 68 E CB 0.117 29.801 29.700 -0.026 0.000 0.934 68 E HN 0.586 nan 8.360 nan 0.000 0.459 69 I N -0.802 119.781 120.570 0.022 0.000 2.354 69 I HA 0.379 4.549 4.170 -0.000 0.000 0.286 69 I C -0.066 176.059 176.117 0.014 0.000 1.007 69 I CA -1.162 60.155 61.300 0.029 0.000 1.167 69 I CB 1.073 39.107 38.000 0.057 0.000 1.320 69 I HN 0.192 nan 8.210 nan 0.000 0.458 70 K N 5.811 126.216 120.400 0.008 0.000 2.379 70 K HA 0.277 4.597 4.320 -0.000 0.000 0.284 70 K C -0.053 176.551 176.600 0.007 0.000 1.044 70 K CA -0.505 55.784 56.287 0.003 0.000 0.974 70 K CB 0.689 33.191 32.500 0.002 0.000 0.962 70 K HN 0.518 nan 8.250 nan 0.000 0.474 71 R N 2.964 123.466 120.500 0.003 0.000 2.543 71 R HA 0.132 4.472 4.340 -0.000 0.000 0.268 71 R C -1.502 174.801 176.300 0.005 0.000 1.067 71 R CA -1.863 54.241 56.100 0.006 0.000 1.142 71 R CB 0.137 30.439 30.300 0.004 0.000 1.110 71 R HN 0.522 nan 8.270 nan 0.000 0.549 72 P HA -0.064 nan 4.420 nan 0.000 0.231 72 P C 0.175 177.477 177.300 0.005 0.000 1.168 72 P CA 0.874 63.977 63.100 0.007 0.000 0.779 72 P CB 0.188 31.893 31.700 0.009 0.000 0.844 73 D N -1.170 119.232 120.400 0.004 0.000 2.328 73 D HA 0.165 4.805 4.640 -0.000 0.000 0.226 73 D C 1.372 177.672 176.300 -0.001 0.000 1.066 73 D CA 0.499 54.500 54.000 0.002 0.000 0.861 73 D CB -0.584 40.217 40.800 0.002 0.000 0.912 73 D HN 0.179 nan 8.370 nan 0.000 0.521 74 G N -0.559 108.240 108.800 -0.002 0.000 2.175 74 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.244 74 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.244 74 G C 0.650 175.545 174.900 -0.008 0.000 0.982 74 G CA 0.487 45.585 45.100 -0.004 0.000 0.641 74 G HN 0.752 nan 8.290 nan 0.000 0.527 75 S N -0.427 115.267 115.700 -0.009 0.000 2.496 75 S HA 0.986 5.456 4.470 -0.000 0.000 0.260 75 S C 0.351 174.940 174.600 -0.019 0.000 1.122 75 S CA 0.480 58.671 58.200 -0.015 0.000 1.019 75 S CB 1.840 65.030 63.200 -0.016 0.000 1.226 75 S HN 2.313 nan 8.310 nan 0.000 0.502 76 A N -0.707 122.096 122.820 -0.028 0.000 2.602 76 A HA 0.555 4.875 4.320 -0.000 0.000 0.301 76 A C -1.544 176.000 177.584 -0.067 0.000 0.972 76 A CA -0.501 51.515 52.037 -0.035 0.000 0.704 76 A CB -0.188 18.793 19.000 -0.032 0.000 1.264 76 A HN 1.127 nan 8.150 nan 0.000 0.410 77 I N 0.626 121.146 120.570 -0.083 0.000 2.846 77 I HA 0.965 5.135 4.170 -0.000 0.000 0.307 77 I C -0.244 175.736 176.117 -0.228 0.000 1.053 77 I CA -0.549 60.637 61.300 -0.190 0.000 1.050 77 I CB 1.925 39.807 38.000 -0.196 0.000 1.239 77 I HN 1.000 nan 8.210 nan 0.000 0.439 78 R N 4.380 124.629 120.500 -0.418 0.000 2.707 78 R HA 0.666 5.006 4.340 -0.000 0.000 0.272 78 R C -2.222 173.738 176.300 -0.567 0.000 1.011 78 R CA -0.463 55.455 56.100 -0.303 0.000 0.893 78 R CB 1.255 31.470 30.300 -0.140 0.000 1.233 78 R HN 0.447 nan 8.270 nan 0.000 0.464 79 F N 0.785 120.730 119.950 -0.009 0.000 2.563 79 F HA 0.314 4.841 4.527 -0.000 0.000 0.316 79 F C 0.397 176.195 175.800 -0.003 0.000 1.076 79 F CA -0.821 57.176 58.000 -0.004 0.000 0.921 79 F CB 2.243 41.241 39.000 -0.004 0.000 1.209 79 F HN 0.602 nan 8.300 nan 0.000 0.462 80 D N 0.430 120.936 120.400 0.177 0.000 2.378 80 D HA 0.018 4.658 4.640 -0.000 0.000 0.227 80 D C -0.185 176.168 176.300 0.088 0.000 1.012 80 D CA 1.122 55.181 54.000 0.097 0.000 0.905 80 D CB -0.170 40.671 40.800 0.070 0.000 0.895 80 D HN 0.573 nan 8.370 nan 0.000 0.532 81 D N -1.706 118.761 120.400 0.113 0.000 2.677 81 D HA 0.180 4.819 4.640 -0.000 0.000 0.298 81 D C -1.129 175.205 176.300 0.057 0.000 1.250 81 D CA -0.847 53.194 54.000 0.070 0.000 0.888 81 D CB 0.213 41.045 40.800 0.054 0.000 1.397 81 D HN -0.240 nan 8.370 nan 0.000 0.461 82 N N -0.909 117.810 118.700 0.032 0.000 2.417 82 N HA 0.698 5.437 4.740 -0.000 0.000 0.274 82 N C -1.141 174.358 175.510 -0.019 0.000 0.987 82 N CA -0.602 52.452 53.050 0.006 0.000 0.912 82 N CB 1.958 40.459 38.487 0.023 0.000 1.177 82 N HN 0.628 nan 8.380 nan 0.000 0.490 83 A N 1.443 124.219 122.820 -0.074 0.000 2.413 83 A HA 0.937 5.257 4.320 -0.000 0.000 0.307 83 A C -1.161 176.360 177.584 -0.105 0.000 1.087 83 A CA -0.613 51.372 52.037 -0.086 0.000 0.750 83 A CB 1.445 20.373 19.000 -0.119 0.000 1.296 83 A HN 0.643 nan 8.150 nan 0.000 0.423 84 A N 0.310 123.079 122.820 -0.086 0.000 2.539 84 A HA 0.720 5.040 4.320 -0.000 0.000 0.296 84 A C -1.381 176.152 177.584 -0.085 0.000 1.073 84 A CA -0.460 51.524 52.037 -0.088 0.000 0.700 84 A CB 1.447 20.410 19.000 -0.062 0.000 1.296 84 A HN 1.394 nan 8.150 nan 0.000 0.405 85 V N 2.414 122.280 119.914 -0.080 0.000 2.409 85 V HA 0.332 4.452 4.120 -0.000 0.000 0.291 85 V C 0.006 176.081 176.094 -0.032 0.000 1.020 85 V CA -0.328 61.928 62.300 -0.072 0.000 0.848 85 V CB 1.305 33.088 31.823 -0.067 0.000 0.990 85 V HN 0.739 nan 8.190 nan 0.000 0.430 86 I N 5.943 126.492 120.570 -0.035 0.000 2.668 86 I HA 0.069 4.239 4.170 -0.000 0.000 0.285 86 I C -0.157 175.961 176.117 0.002 0.000 1.168 86 I CA 0.477 61.768 61.300 -0.015 0.000 1.424 86 I CB 0.201 38.189 38.000 -0.020 0.000 1.377 86 I HN 0.372 nan 8.210 nan 0.000 0.560 87 I N 6.305 126.887 120.570 0.021 0.000 2.607 87 I HA 0.258 4.428 4.170 -0.000 0.000 0.305 87 I C 0.209 176.330 176.117 0.007 0.000 0.995 87 I CA -0.633 60.685 61.300 0.030 0.000 1.148 87 I CB 1.418 39.464 38.000 0.075 0.000 1.323 87 I HN 0.622 nan 8.210 nan 0.000 0.461 88 N N 3.057 121.753 118.700 -0.007 0.000 2.495 88 N HA 0.084 4.824 4.740 -0.000 0.000 0.280 88 N C 0.007 175.505 175.510 -0.019 0.000 1.168 88 N CA -0.357 52.685 53.050 -0.015 0.000 0.978 88 N CB 0.730 39.204 38.487 -0.022 0.000 1.191 88 N HN 0.330 nan 8.380 nan 0.000 0.497 89 N N 0.081 118.770 118.700 -0.018 0.000 2.601 89 N HA -0.055 4.685 4.740 -0.000 0.000 0.201 89 N C -0.247 175.244 175.510 -0.032 0.000 1.355 89 N CA 0.515 53.553 53.050 -0.019 0.000 0.880 89 N CB -0.126 38.353 38.487 -0.014 0.000 1.071 89 N HN 0.548 nan 8.380 nan 0.000 0.454 90 Q N -0.674 119.097 119.800 -0.048 0.000 2.149 90 Q HA 0.327 4.667 4.340 -0.000 0.000 0.221 90 Q C -0.427 175.507 176.000 -0.109 0.000 0.807 90 Q CA -0.280 55.483 55.803 -0.065 0.000 1.000 90 Q CB 0.892 29.595 28.738 -0.058 0.000 1.157 90 Q HN 0.019 nan 8.270 nan 0.000 0.487 91 L N 0.849 122.002 121.223 -0.117 0.000 3.624 91 L HA -0.190 4.150 4.340 -0.000 0.000 0.425 91 L C -0.887 175.831 176.870 -0.254 0.000 1.247 91 L CA 0.887 55.595 54.840 -0.220 0.000 0.861 91 L CB -2.529 39.314 42.059 -0.360 0.000 1.965 91 L HN 0.334 nan 8.230 nan 0.000 0.751 92 E N -0.129 119.996 120.200 -0.124 0.000 2.393 92 E HA 0.822 5.172 4.350 -0.000 0.000 0.265 92 E C -2.614 173.967 176.600 -0.032 0.000 0.941 92 E CA -1.926 54.421 56.400 -0.088 0.000 0.801 92 E CB 1.635 31.292 29.700 -0.072 0.000 1.313 92 E HN -0.009 nan 8.360 nan 0.000 0.435 93 P HA 0.303 nan 4.420 nan 0.000 0.301 93 P C -0.367 176.921 177.300 -0.019 0.000 1.337 93 P CA -0.674 62.420 63.100 -0.010 0.000 0.889 93 P CB 1.365 33.059 31.700 -0.010 0.000 1.050 94 R N 1.673 122.162 120.500 -0.018 0.000 2.148 94 R HA 0.084 4.424 4.340 -0.000 0.000 0.223 94 R C 1.410 177.699 176.300 -0.018 0.000 1.088 94 R CA 0.550 56.640 56.100 -0.016 0.000 0.985 94 R CB -0.537 29.756 30.300 -0.012 0.000 0.880 94 R HN 0.558 nan 8.270 nan 0.000 0.451 95 G N 0.489 109.270 108.800 -0.032 0.000 2.667 95 G HA2 0.095 4.055 3.960 -0.000 0.000 0.250 95 G HA3 0.095 4.055 3.960 -0.000 0.000 0.250 95 G C 0.550 175.431 174.900 -0.032 0.000 1.212 95 G CA -0.006 45.069 45.100 -0.041 0.000 0.874 95 G HN 0.258 nan 8.290 nan 0.000 0.561 96 T N -2.843 111.702 114.554 -0.015 0.000 3.200 96 T HA 0.448 4.798 4.350 -0.000 0.000 0.284 96 T C 0.823 175.532 174.700 0.015 0.000 1.009 96 T CA -0.416 61.685 62.100 0.002 0.000 0.907 96 T CB 0.358 69.238 68.868 0.020 0.000 1.120 96 T HN 0.349 nan 8.240 nan 0.000 0.534 97 R N 0.099 120.585 120.500 -0.024 0.000 3.288 97 R HA 0.844 5.184 4.340 -0.000 0.000 0.245 97 R C -1.551 174.610 176.300 -0.232 0.000 1.436 97 R CA -0.713 55.380 56.100 -0.012 0.000 1.036 97 R CB 1.244 31.687 30.300 0.238 0.000 1.500 97 R HN 0.307 nan 8.270 nan 0.000 0.493 98 V N 1.379 121.020 119.914 -0.454 0.000 2.811 98 V HA 0.274 4.394 4.120 -0.000 0.000 0.239 98 V C -2.142 173.780 176.094 -0.287 0.000 1.865 98 V CA -0.772 61.193 62.300 -0.559 0.000 0.797 98 V CB 0.704 32.388 31.823 -0.231 0.000 1.267 98 V HN 0.509 nan 8.190 nan 0.000 0.519 99 F N 5.502 125.447 119.950 -0.008 0.000 2.450 99 F HA 1.014 5.541 4.527 -0.000 0.000 0.332 99 F C 1.022 176.815 175.800 -0.012 0.000 1.093 99 F CA -0.284 57.713 58.000 -0.005 0.000 1.003 99 F CB 1.353 40.352 39.000 -0.002 0.000 1.151 99 F HN 1.416 nan 8.300 nan 0.000 0.474 100 G N 2.225 111.137 108.800 0.186 0.000 2.795 100 G HA2 -0.047 3.912 3.960 -0.000 0.000 0.664 100 G HA3 -0.047 3.912 3.960 -0.000 0.000 0.664 100 G C -3.130 171.806 174.900 0.060 0.000 1.381 100 G CA -1.222 43.942 45.100 0.105 0.000 0.853 100 G HN 0.603 nan 8.290 nan 0.000 0.545 101 P HA 0.605 nan 4.420 nan 0.000 0.276 101 P C -0.030 177.253 177.300 -0.029 0.000 1.252 101 P CA 0.350 63.501 63.100 0.085 0.000 0.802 101 P CB 1.595 33.420 31.700 0.210 0.000 1.035 102 V N -3.900 116.013 119.914 -0.002 0.000 3.147 102 V HA 0.792 4.912 4.120 -0.000 0.000 0.306 102 V C -0.458 175.670 176.094 0.056 0.000 1.209 102 V CA -1.498 60.736 62.300 -0.110 0.000 1.023 102 V CB 1.064 32.817 31.823 -0.116 0.000 1.059 102 V HN 0.727 nan 8.190 nan 0.000 0.435 103 A N 2.491 125.347 122.820 0.060 0.000 2.425 103 A HA 0.482 4.802 4.320 -0.000 0.000 0.249 103 A C 1.198 178.814 177.584 0.052 0.000 1.084 103 A CA 0.110 52.221 52.037 0.123 0.000 0.781 103 A CB 0.102 19.177 19.000 0.124 0.000 1.019 103 A HN 1.257 nan 8.150 nan 0.000 0.490 104 R N 0.974 121.509 120.500 0.058 0.000 2.366 104 R HA -0.057 4.283 4.340 -0.000 0.000 0.201 104 R C -0.031 176.287 176.300 0.030 0.000 1.057 104 R CA 1.257 57.381 56.100 0.040 0.000 1.086 104 R CB -0.160 30.163 30.300 0.040 0.000 0.914 104 R HN 0.704 nan 8.270 nan 0.000 0.476 105 E N 1.088 121.300 120.200 0.021 0.000 2.208 105 E HA -0.002 4.348 4.350 -0.000 0.000 0.193 105 E C 1.651 178.242 176.600 -0.016 0.000 0.988 105 E CA 0.622 57.024 56.400 0.005 0.000 0.828 105 E CB -0.008 29.690 29.700 -0.004 0.000 0.763 105 E HN 0.337 nan 8.360 nan 0.000 0.478 106 L N 0.078 121.281 121.223 -0.033 0.000 2.005 106 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 106 L C 2.469 179.389 176.870 0.084 0.000 1.072 106 L CA 1.163 55.977 54.840 -0.043 0.000 0.744 106 L CB -0.235 41.792 42.059 -0.054 0.000 0.895 106 L HN 0.040 nan 8.230 nan 0.000 0.433 107 R N 0.063 120.606 120.500 0.071 0.000 2.371 107 R HA -0.197 4.142 4.340 -0.000 0.000 0.226 107 R C 1.630 177.979 176.300 0.081 0.000 1.132 107 R CA 1.183 57.331 56.100 0.080 0.000 1.027 107 R CB 0.032 30.363 30.300 0.053 0.000 0.848 107 R HN 0.534 nan 8.270 nan 0.000 0.479 108 E N -0.317 119.930 120.200 0.079 0.000 2.083 108 E HA -0.010 4.340 4.350 -0.000 0.000 0.193 108 E C 0.924 177.592 176.600 0.114 0.000 0.950 108 E CA 0.137 56.581 56.400 0.073 0.000 0.849 108 E CB 0.135 29.863 29.700 0.047 0.000 0.827 108 E HN 0.059 nan 8.360 nan 0.000 0.465 109 K N 0.816 121.304 120.400 0.147 0.000 2.699 109 K HA -0.031 4.289 4.320 -0.000 0.000 0.197 109 K C 0.681 177.527 176.600 0.411 0.000 1.017 109 K CA 0.836 57.274 56.287 0.251 0.000 1.006 109 K CB -0.702 31.911 32.500 0.188 0.000 0.819 109 K HN 0.432 nan 8.250 nan 0.000 0.493 110 G N 1.167 110.113 108.800 0.243 0.000 2.246 110 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.273 110 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.273 110 G C -0.050 174.857 174.900 0.011 0.000 1.055 110 G CA -0.262 44.897 45.100 0.098 0.000 0.851 110 G HN 0.410 nan 8.290 nan 0.000 0.500 111 F N 0.380 120.324 119.950 -0.011 0.000 2.848 111 F HA 0.343 4.870 4.527 -0.000 0.000 0.321 111 F C 2.132 177.923 175.800 -0.015 0.000 1.281 111 F CA -0.977 57.013 58.000 -0.016 0.000 1.209 111 F CB 0.336 39.323 39.000 -0.022 0.000 1.152 111 F HN 0.068 nan 8.300 nan 0.000 0.521 112 M N -0.598 119.054 119.600 0.086 0.000 2.143 112 M HA -0.239 4.241 4.480 -0.000 0.000 0.258 112 M C 2.026 178.352 176.300 0.044 0.000 1.071 112 M CA 1.700 57.032 55.300 0.053 0.000 1.088 112 M CB -0.915 31.696 32.600 0.018 0.000 1.360 112 M HN 0.305 nan 8.290 nan 0.000 0.404 113 K N 0.055 120.474 120.400 0.031 0.000 2.031 113 K HA -0.084 4.236 4.320 -0.000 0.000 0.205 113 K C 2.008 178.628 176.600 0.033 0.000 1.049 113 K CA 0.881 57.181 56.287 0.021 0.000 0.939 113 K CB -0.019 32.479 32.500 -0.002 0.000 0.717 113 K HN 0.136 nan 8.250 nan 0.000 0.438 114 I N 1.168 121.777 120.570 0.064 0.000 2.052 114 I HA -0.276 3.894 4.170 -0.000 0.000 0.235 114 I C 2.362 178.496 176.117 0.028 0.000 1.046 114 I CA 1.126 62.449 61.300 0.039 0.000 1.308 114 I CB -1.521 36.513 38.000 0.055 0.000 1.031 114 I HN -0.074 nan 8.210 nan 0.000 0.395 115 V N 1.451 121.393 119.914 0.047 0.000 2.295 115 V HA -0.427 3.693 4.120 -0.000 0.000 0.261 115 V C 2.843 178.954 176.094 0.029 0.000 1.097 115 V CA 3.074 65.396 62.300 0.037 0.000 1.100 115 V CB -1.267 30.588 31.823 0.052 0.000 0.737 115 V HN 0.720 nan 8.190 nan 0.000 0.458 116 S N -0.656 115.061 115.700 0.029 0.000 2.335 116 S HA -0.145 4.324 4.470 -0.000 0.000 0.216 116 S C 1.950 176.564 174.600 0.023 0.000 1.032 116 S CA 1.800 60.015 58.200 0.024 0.000 1.000 116 S CB -0.695 62.517 63.200 0.020 0.000 0.928 116 S HN 0.489 nan 8.310 nan 0.000 0.434 117 L N 1.520 122.753 121.223 0.018 0.000 2.353 117 L HA 0.161 4.501 4.340 -0.000 0.000 0.220 117 L C 1.225 178.108 176.870 0.023 0.000 1.133 117 L CA 0.506 55.357 54.840 0.019 0.000 0.798 117 L CB -0.586 41.477 42.059 0.006 0.000 0.922 117 L HN 0.514 nan 8.230 nan 0.000 0.445 118 A N 1.115 123.944 122.820 0.015 0.000 2.362 118 A HA 0.347 4.667 4.320 -0.000 0.000 0.276 118 A C -2.155 175.454 177.584 0.042 0.000 1.153 118 A CA -1.310 50.738 52.037 0.019 0.000 0.813 118 A CB -0.245 18.752 19.000 -0.005 0.000 1.081 118 A HN 0.044 nan 8.150 nan 0.000 0.507 119 P HA 0.123 nan 4.420 nan 0.000 0.266 119 P C -0.375 176.960 177.300 0.058 0.000 1.419 119 P CA 0.566 63.704 63.100 0.063 0.000 1.112 119 P CB -0.228 31.519 31.700 0.079 0.000 1.438 120 E N 1.563 121.793 120.200 0.050 0.000 7.484 120 E HA -0.073 4.277 4.350 -0.000 0.000 0.215 120 E C -1.798 174.838 176.600 0.060 0.000 0.881 120 E CA -0.353 56.079 56.400 0.053 0.000 1.649 120 E CB -0.940 28.794 29.700 0.057 0.000 0.898 120 E HN 0.128 nan 8.360 nan 0.000 0.264 121 V N 7.089 127.035 119.914 0.054 0.000 2.258 121 V HA 0.286 4.406 4.120 -0.000 0.000 0.258 121 V C 0.873 177.010 176.094 0.071 0.000 1.121 121 V CA -0.145 62.191 62.300 0.060 0.000 0.942 121 V CB 0.128 31.978 31.823 0.046 0.000 1.170 121 V HN 0.442 nan 8.190 nan 0.000 0.487 122 L N 0.000 121.286 121.223 0.104 0.000 2.949 122 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 122 L CA 0.000 54.897 54.840 0.096 0.000 0.813 122 L CB 0.000 42.121 42.059 0.103 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502