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 3kit_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 0.000 176.388 176.300 0.147 0.000 1.140 1 M CA 0.000 55.333 55.300 0.054 0.000 0.988 1 M CB 0.000 32.549 32.600 -0.084 0.000 1.302 2 I N 3.528 124.179 120.570 0.135 0.000 2.441 2 I HA 0.334 4.504 4.170 -0.000 0.000 0.287 2 I C 0.314 176.511 176.117 0.134 0.000 1.049 2 I CA 0.368 61.737 61.300 0.115 0.000 1.381 2 I CB 0.959 39.001 38.000 0.069 0.000 1.409 2 I HN 0.770 nan 8.210 nan 0.000 0.523 3 Q N 8.718 128.578 119.800 0.101 0.000 2.605 3 Q HA 0.631 4.971 4.340 -0.000 0.000 0.296 3 Q C -2.967 173.050 176.000 0.029 0.000 1.056 3 Q CA -1.997 53.829 55.803 0.038 0.000 0.778 3 Q CB 2.580 31.319 28.738 0.001 0.000 1.497 3 Q HN 0.298 nan 8.270 nan 0.000 0.443 4 P HA -0.037 nan 4.420 nan 0.000 0.267 4 P C -0.426 176.893 177.300 0.032 0.000 1.205 4 P CA 0.639 63.748 63.100 0.014 0.000 0.765 4 P CB 1.278 32.975 31.700 -0.005 0.000 0.828 5 Q N -0.200 119.635 119.800 0.059 0.000 3.080 5 Q HA -0.090 4.250 4.340 -0.000 0.000 0.168 5 Q C -0.330 175.750 176.000 0.133 0.000 0.595 5 Q CA 1.270 57.124 55.803 0.086 0.000 1.204 5 Q CB -2.271 26.496 28.738 0.048 0.000 0.830 5 Q HN 0.534 nan 8.270 nan 0.000 1.144 6 T N 1.267 115.892 114.554 0.120 0.000 2.901 6 T HA 0.322 4.672 4.350 -0.000 0.000 0.301 6 T C -0.417 174.425 174.700 0.237 0.000 1.012 6 T CA 0.092 62.280 62.100 0.145 0.000 1.135 6 T CB 0.186 69.116 68.868 0.103 0.000 0.936 6 T HN 0.103 nan 8.240 nan 0.000 0.539 7 Y N 2.643 122.948 120.300 0.009 0.000 2.313 7 Y HA 0.459 5.009 4.550 -0.000 0.000 0.332 7 Y C -0.301 175.600 175.900 0.002 0.000 1.071 7 Y CA -1.295 56.807 58.100 0.004 0.000 1.169 7 Y CB 0.726 39.188 38.460 0.003 0.000 1.192 7 Y HN 0.312 nan 8.280 nan 0.000 0.487 8 L N 3.615 124.847 121.223 0.014 0.000 2.362 8 L HA 0.328 4.668 4.340 -0.000 0.000 0.275 8 L C -0.335 176.514 176.870 -0.035 0.000 0.998 8 L CA -1.357 53.480 54.840 -0.004 0.000 0.820 8 L CB 1.600 43.641 42.059 -0.031 0.000 1.270 8 L HN 0.527 nan 8.230 nan 0.000 0.415 9 E N 1.965 122.160 120.200 -0.009 0.000 2.324 9 E HA 0.304 4.654 4.350 -0.000 0.000 0.271 9 E C -0.680 175.904 176.600 -0.028 0.000 1.028 9 E CA -0.176 56.216 56.400 -0.015 0.000 0.890 9 E CB 1.070 30.770 29.700 -0.000 0.000 1.004 9 E HN 0.356 nan 8.360 nan 0.000 0.431 10 V N 2.952 122.851 119.914 -0.026 0.000 2.432 10 V HA 0.698 4.818 4.120 -0.000 0.000 0.275 10 V C -0.012 176.108 176.094 0.043 0.000 1.043 10 V CA 0.013 62.306 62.300 -0.012 0.000 0.925 10 V CB 0.956 32.768 31.823 -0.019 0.000 0.985 10 V HN 0.761 nan 8.190 nan 0.000 0.466 11 A N 5.262 128.113 122.820 0.052 0.000 3.175 11 A HA 0.717 5.037 4.320 -0.000 0.000 0.289 11 A C -0.171 177.508 177.584 0.158 0.000 1.429 11 A CA -0.005 52.126 52.037 0.156 0.000 1.155 11 A CB -0.868 18.170 19.000 0.063 0.000 1.169 11 A HN 1.234 nan 8.150 nan 0.000 0.574 12 D N -1.541 119.012 120.400 0.255 0.000 2.738 12 D HA 0.086 4.726 4.640 -0.000 0.000 0.308 12 D C -0.378 176.101 176.300 0.299 0.000 1.311 12 D CA -0.426 53.614 54.000 0.067 0.000 0.799 12 D CB -0.183 40.599 40.800 -0.030 0.000 1.332 12 D HN 0.079 nan 8.370 nan 0.000 0.441 13 N N -1.860 116.924 118.700 0.139 0.000 2.268 13 N HA 0.039 4.778 4.740 -0.000 0.000 0.204 13 N C 0.960 176.525 175.510 0.092 0.000 1.124 13 N CA 0.396 53.569 53.050 0.205 0.000 0.838 13 N CB -0.078 38.505 38.487 0.160 0.000 0.994 13 N HN 0.489 nan 8.380 nan 0.000 0.489 14 T N -4.114 110.473 114.554 0.055 0.000 2.969 14 T HA 0.013 4.362 4.350 -0.000 0.000 0.271 14 T C 1.704 176.419 174.700 0.026 0.000 1.127 14 T CA 1.067 63.182 62.100 0.025 0.000 1.102 14 T CB -0.702 68.171 68.868 0.008 0.000 0.855 14 T HN 0.538 nan 8.240 nan 0.000 0.536 15 G N 0.718 109.543 108.800 0.041 0.000 2.213 15 G HA2 0.002 3.962 3.960 -0.000 0.000 0.236 15 G HA3 0.002 3.962 3.960 -0.000 0.000 0.236 15 G C 0.260 175.165 174.900 0.009 0.000 0.991 15 G CA -0.155 44.961 45.100 0.025 0.000 0.629 15 G HN 1.238 nan 8.290 nan 0.000 0.517 16 A N 0.042 122.865 122.820 0.005 0.000 2.340 16 A HA 0.807 5.126 4.320 -0.000 0.000 0.268 16 A C 1.303 178.876 177.584 -0.019 0.000 1.100 16 A CA 0.257 52.284 52.037 -0.016 0.000 0.803 16 A CB 0.625 19.609 19.000 -0.028 0.000 1.043 16 A HN 0.177 nan 8.150 nan 0.000 0.488 17 R N 0.472 120.950 120.500 -0.036 0.000 2.121 17 R HA 0.221 4.561 4.340 -0.000 0.000 0.206 17 R C -0.212 176.054 176.300 -0.058 0.000 1.094 17 R CA 1.060 57.137 56.100 -0.039 0.000 1.055 17 R CB -0.087 30.192 30.300 -0.034 0.000 0.964 17 R HN 0.740 nan 8.270 nan 0.000 0.473 18 K N 0.881 121.223 120.400 -0.096 0.000 2.482 18 K HA 0.450 4.769 4.320 -0.000 0.000 0.251 18 K C -0.741 175.688 176.600 -0.285 0.000 0.936 18 K CA -0.451 55.728 56.287 -0.179 0.000 0.791 18 K CB 2.762 35.155 32.500 -0.178 0.000 1.213 18 K HN 0.011 nan 8.250 nan 0.000 0.428 19 I N -0.369 120.021 120.570 -0.299 0.000 2.646 19 I HA 0.564 4.734 4.170 -0.000 0.000 0.299 19 I C -0.713 175.189 176.117 -0.358 0.000 1.036 19 I CA -1.066 60.064 61.300 -0.283 0.000 1.074 19 I CB 2.047 39.957 38.000 -0.150 0.000 1.258 19 I HN 0.583 nan 8.210 nan 0.000 0.430 20 M N 5.985 125.411 119.600 -0.291 0.000 2.300 20 M HA 0.406 4.886 4.480 -0.000 0.000 0.348 20 M C -0.781 175.497 176.300 -0.037 0.000 1.151 20 M CA -0.451 54.766 55.300 -0.138 0.000 1.046 20 M CB 1.557 34.152 32.600 -0.008 0.000 1.647 20 M HN 0.961 nan 8.290 nan 0.000 0.451 21 C N 6.409 125.718 119.300 0.015 0.000 2.627 21 C HA 0.196 4.655 4.460 -0.000 0.000 0.404 21 C C 1.444 176.444 174.990 0.016 0.000 1.340 21 C CA -0.508 58.518 59.018 0.013 0.000 1.758 21 C CB -0.791 26.966 27.740 0.029 0.000 2.501 21 C HN 0.935 nan 8.230 nan 0.000 0.588 22 I N 3.866 124.439 120.570 0.004 0.000 3.081 22 I HA 0.225 4.395 4.170 -0.000 0.000 0.274 22 I C 1.046 177.164 176.117 0.001 0.000 1.178 22 I CA 0.944 62.247 61.300 0.004 0.000 1.460 22 I CB -0.756 37.244 38.000 -0.001 0.000 1.137 22 I HN 0.803 nan 8.210 nan 0.000 0.443 23 R N -0.370 120.129 120.500 -0.000 0.000 2.728 23 R HA 0.357 4.697 4.340 -0.000 0.000 0.259 23 R C -1.910 174.390 176.300 0.000 0.000 1.057 23 R CA -0.457 55.641 56.100 -0.003 0.000 0.908 23 R CB 1.627 31.925 30.300 -0.004 0.000 1.259 23 R HN -0.218 nan 8.270 nan 0.000 0.472 24 V N 5.839 125.753 119.914 -0.001 0.000 2.432 24 V HA 0.385 4.505 4.120 -0.000 0.000 0.275 24 V C 0.007 176.108 176.094 0.011 0.000 1.043 24 V CA -0.460 61.845 62.300 0.009 0.000 0.925 24 V CB 1.235 33.065 31.823 0.012 0.000 0.985 24 V HN 0.842 nan 8.190 nan 0.000 0.466 25 L N 6.601 127.835 121.223 0.019 0.000 2.715 25 L HA 0.220 4.560 4.340 -0.000 0.000 0.238 25 L C 1.683 178.569 176.870 0.028 0.000 1.212 25 L CA 0.051 54.904 54.840 0.022 0.000 1.017 25 L CB -0.556 41.519 42.059 0.027 0.000 1.269 25 L HN 0.766 nan 8.230 nan 0.000 0.452 26 K N 0.316 120.733 120.400 0.028 0.000 2.118 26 K HA 0.100 4.420 4.320 -0.000 0.000 0.204 26 K C 1.377 177.991 176.600 0.023 0.000 1.049 26 K CA 0.664 56.970 56.287 0.032 0.000 1.016 26 K CB -0.273 32.250 32.500 0.039 0.000 1.204 26 K HN 0.297 nan 8.250 nan 0.000 0.456 27 G N 0.084 108.895 108.800 0.019 0.000 2.679 27 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.202 27 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.202 27 G C 0.591 175.496 174.900 0.007 0.000 1.566 27 G CA 0.389 45.497 45.100 0.014 0.000 1.074 27 G HN 0.460 nan 8.290 nan 0.000 0.564 28 S N -1.331 114.372 115.700 0.004 0.000 2.575 28 S HA 0.175 4.645 4.470 -0.000 0.000 0.237 28 S C 0.446 175.043 174.600 -0.005 0.000 0.975 28 S CA 0.437 58.637 58.200 0.000 0.000 0.960 28 S CB -0.277 62.924 63.200 0.001 0.000 0.822 28 S HN 0.900 nan 8.310 nan 0.000 0.472 29 N N -0.075 118.620 118.700 -0.008 0.000 3.262 29 N HA 0.137 4.877 4.740 -0.000 0.000 0.168 29 N C -0.439 175.055 175.510 -0.027 0.000 1.135 29 N CA -0.010 53.028 53.050 -0.020 0.000 2.492 29 N CB -0.638 37.838 38.487 -0.018 0.000 1.319 29 N HN 0.324 nan 8.380 nan 0.000 0.744 30 A N 0.848 123.658 122.820 -0.016 0.000 2.524 30 A HA 0.216 4.536 4.320 -0.000 0.000 0.250 30 A C 1.220 178.764 177.584 -0.067 0.000 1.078 30 A CA 0.017 52.048 52.037 -0.010 0.000 0.761 30 A CB 0.389 19.399 19.000 0.017 0.000 1.012 30 A HN 0.403 nan 8.150 nan 0.000 0.500 31 K N 1.135 121.469 120.400 -0.109 0.000 2.001 31 K HA -0.052 4.268 4.320 -0.000 0.000 0.208 31 K C -0.386 175.872 176.600 -0.570 0.000 1.048 31 K CA 1.463 57.509 56.287 -0.401 0.000 0.932 31 K CB -0.162 32.016 32.500 -0.537 0.000 0.715 31 K HN 0.798 nan 8.250 nan 0.000 0.437 32 Y N -1.107 119.202 120.300 0.016 0.000 2.630 32 Y HA 0.607 5.157 4.550 -0.000 0.000 0.337 32 Y C -0.432 175.479 175.900 0.018 0.000 1.051 32 Y CA -1.671 56.439 58.100 0.017 0.000 1.121 32 Y CB 1.437 39.908 38.460 0.018 0.000 1.299 32 Y HN -0.124 nan 8.280 nan 0.000 0.498 33 A N 0.437 123.369 122.820 0.187 0.000 2.386 33 A HA 0.775 5.095 4.320 -0.000 0.000 0.311 33 A C -0.463 177.176 177.584 0.092 0.000 1.068 33 A CA -0.459 51.643 52.037 0.107 0.000 0.743 33 A CB 1.792 20.831 19.000 0.065 0.000 1.258 33 A HN 0.727 nan 8.150 nan 0.000 0.429 34 T N -0.137 114.457 114.554 0.067 0.000 2.645 34 T HA 0.516 4.866 4.350 -0.000 0.000 0.273 34 T C -0.612 174.104 174.700 0.027 0.000 0.960 34 T CA -0.227 61.902 62.100 0.049 0.000 1.051 34 T CB 0.784 69.682 68.868 0.050 0.000 1.366 34 T HN 0.947 nan 8.240 nan 0.000 0.536 35 V N 2.022 121.952 119.914 0.026 0.000 2.539 35 V HA 0.398 4.518 4.120 -0.000 0.000 0.300 35 V C 1.788 177.892 176.094 0.018 0.000 1.019 35 V CA 1.047 63.349 62.300 0.003 0.000 1.160 35 V CB -0.313 31.530 31.823 0.033 0.000 0.901 35 V HN 1.339 nan 8.190 nan 0.000 0.481 36 G N 3.106 111.889 108.800 -0.028 0.000 2.176 36 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.232 36 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.232 36 G C -0.115 174.846 174.900 0.102 0.000 0.986 36 G CA 0.017 45.148 45.100 0.052 0.000 0.643 36 G HN 0.665 nan 8.290 nan 0.000 0.522 37 D N 0.306 120.724 120.400 0.030 0.000 2.193 37 D HA 0.542 5.182 4.640 -0.000 0.000 0.249 37 D C 0.506 176.815 176.300 0.016 0.000 1.034 37 D CA -0.151 53.882 54.000 0.055 0.000 0.902 37 D CB 2.183 43.012 40.800 0.049 0.000 1.182 37 D HN 0.108 nan 8.370 nan 0.000 0.436 38 V N 2.856 122.804 119.914 0.057 0.000 2.539 38 V HA 0.534 4.654 4.120 -0.000 0.000 0.292 38 V C 0.514 176.621 176.094 0.020 0.000 1.045 38 V CA -0.573 61.749 62.300 0.037 0.000 0.945 38 V CB 1.253 33.129 31.823 0.089 0.000 0.993 38 V HN 0.411 nan 8.190 nan 0.000 0.464 39 I N 1.140 121.711 120.570 0.002 0.000 2.913 39 I HA 0.746 4.916 4.170 -0.000 0.000 0.302 39 I C -0.842 175.272 176.117 -0.005 0.000 1.246 39 I CA -1.043 60.258 61.300 0.001 0.000 1.010 39 I CB 2.192 40.190 38.000 -0.003 0.000 1.259 39 I HN 0.254 nan 8.210 nan 0.000 0.434 40 V N 2.967 122.879 119.914 -0.003 0.000 2.785 40 V HA 0.910 5.030 4.120 -0.000 0.000 0.300 40 V C 0.512 176.598 176.094 -0.013 0.000 1.062 40 V CA 0.217 62.514 62.300 -0.006 0.000 1.029 40 V CB 1.224 33.045 31.823 -0.003 0.000 1.024 40 V HN 1.073 nan 8.190 nan 0.000 0.477 41 A N 2.460 125.268 122.820 -0.020 0.000 2.610 41 A HA 0.773 5.093 4.320 -0.000 0.000 0.291 41 A C -0.728 176.835 177.584 -0.035 0.000 1.086 41 A CA -0.343 51.676 52.037 -0.030 0.000 0.677 41 A CB 1.809 20.782 19.000 -0.046 0.000 1.278 41 A HN 0.788 nan 8.150 nan 0.000 0.414 42 S N -0.254 115.418 115.700 -0.046 0.000 2.549 42 S HA 0.607 5.077 4.470 -0.000 0.000 0.297 42 S C -0.650 173.901 174.600 -0.082 0.000 1.115 42 S CA -0.418 57.754 58.200 -0.046 0.000 1.059 42 S CB 1.128 64.311 63.200 -0.027 0.000 1.046 42 S HN 1.281 nan 8.310 nan 0.000 0.506 43 V N 6.569 126.442 119.914 -0.070 0.000 2.372 43 V HA 0.306 4.426 4.120 -0.000 0.000 0.261 43 V C 1.054 177.091 176.094 -0.094 0.000 1.055 43 V CA -0.516 61.731 62.300 -0.089 0.000 0.930 43 V CB 0.658 32.446 31.823 -0.058 0.000 1.031 43 V HN 0.817 nan 8.190 nan 0.000 0.479 44 K N 3.325 123.626 120.400 -0.164 0.000 2.116 44 K HA 0.031 4.351 4.320 -0.000 0.000 0.203 44 K C 0.732 177.298 176.600 -0.058 0.000 1.052 44 K CA 0.886 57.102 56.287 -0.118 0.000 0.952 44 K CB 0.293 32.651 32.500 -0.238 0.000 0.729 44 K HN 0.971 nan 8.250 nan 0.000 0.446 45 E N -1.103 119.049 120.200 -0.080 0.000 2.335 45 E HA 0.645 4.994 4.350 -0.000 0.000 0.280 45 E C -1.564 175.012 176.600 -0.040 0.000 0.918 45 E CA -0.907 55.472 56.400 -0.035 0.000 0.765 45 E CB 2.035 31.733 29.700 -0.003 0.000 1.218 45 E HN -0.058 nan 8.360 nan 0.000 0.425 46 A N 3.126 125.932 122.820 -0.024 0.000 2.594 46 A HA 0.614 4.934 4.320 -0.000 0.000 0.291 46 A C -1.051 176.525 177.584 -0.014 0.000 1.105 46 A CA -0.914 51.111 52.037 -0.022 0.000 0.694 46 A CB 1.246 20.234 19.000 -0.021 0.000 1.291 46 A HN 0.749 nan 8.150 nan 0.000 0.410 47 I N 1.186 121.748 120.570 -0.012 0.000 2.882 47 I HA 0.212 4.382 4.170 -0.000 0.000 0.286 47 I C -1.251 174.862 176.117 -0.006 0.000 1.139 47 I CA -1.712 59.582 61.300 -0.010 0.000 1.379 47 I CB 1.538 39.532 38.000 -0.011 0.000 1.410 47 I HN 0.574 nan 8.210 nan 0.000 0.594 48 P HA -0.171 nan 4.420 nan 0.000 0.203 48 P C -0.091 177.209 177.300 -0.000 0.000 1.002 48 P CA 1.261 64.359 63.100 -0.002 0.000 0.964 48 P CB 0.040 31.739 31.700 -0.002 0.000 0.727 49 R N -0.134 120.367 120.500 0.001 0.000 2.893 49 R HA 0.503 4.843 4.340 -0.000 0.000 0.279 49 R C 0.865 177.168 176.300 0.005 0.000 1.076 49 R CA 0.810 56.912 56.100 0.003 0.000 1.203 49 R CB -1.324 28.979 30.300 0.005 0.000 1.137 49 R HN 0.584 nan 8.270 nan 0.000 0.541 50 G N -2.290 106.513 108.800 0.006 0.000 2.362 50 G HA2 0.192 4.152 3.960 -0.000 0.000 0.656 50 G HA3 0.192 4.152 3.960 -0.000 0.000 0.656 50 G C 0.009 174.911 174.900 0.005 0.000 1.376 50 G CA -0.095 45.010 45.100 0.008 0.000 0.971 50 G HN 0.530 nan 8.290 nan 0.000 0.636 51 A N -0.724 122.099 122.820 0.005 0.000 1.898 51 A HA 0.520 4.839 4.320 -0.000 0.000 0.214 51 A C 1.325 178.908 177.584 -0.001 0.000 1.183 51 A CA 2.013 54.051 52.037 0.002 0.000 0.622 51 A CB -0.208 18.793 19.000 0.002 0.000 0.824 51 A HN 1.650 nan 8.150 nan 0.000 0.444 52 V N 2.516 122.428 119.914 -0.002 0.000 2.432 52 V HA 0.275 4.395 4.120 -0.000 0.000 0.275 52 V C -0.281 175.808 176.094 -0.009 0.000 1.043 52 V CA -0.700 61.596 62.300 -0.007 0.000 0.925 52 V CB 1.134 32.950 31.823 -0.010 0.000 0.985 52 V HN 0.322 nan 8.190 nan 0.000 0.466 53 K N 2.981 123.375 120.400 -0.010 0.000 2.168 53 K HA 0.522 4.842 4.320 -0.000 0.000 0.239 53 K C -0.065 176.526 176.600 -0.015 0.000 0.999 53 K CA -0.766 55.515 56.287 -0.010 0.000 0.900 53 K CB 1.372 33.868 32.500 -0.007 0.000 1.111 53 K HN 0.640 nan 8.250 nan 0.000 0.452 54 E N -0.118 120.073 120.200 -0.014 0.000 2.392 54 E HA 0.221 4.571 4.350 -0.000 0.000 0.264 54 E C 0.456 177.048 176.600 -0.013 0.000 1.024 54 E CA 0.345 56.735 56.400 -0.017 0.000 0.903 54 E CB 0.234 29.927 29.700 -0.011 0.000 0.963 54 E HN 0.792 nan 8.360 nan 0.000 0.432 55 G N 2.867 111.657 108.800 -0.016 0.000 2.132 55 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.228 55 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.228 55 G C -0.593 174.300 174.900 -0.012 0.000 1.000 55 G CA -0.291 44.802 45.100 -0.011 0.000 0.693 55 G HN 0.519 nan 8.290 nan 0.000 0.515 56 D N -0.138 120.252 120.400 -0.017 0.000 2.193 56 D HA 0.506 5.146 4.640 -0.000 0.000 0.244 56 D C 0.373 176.663 176.300 -0.018 0.000 1.064 56 D CA -0.334 53.657 54.000 -0.015 0.000 0.845 56 D CB 1.965 42.756 40.800 -0.016 0.000 1.148 56 D HN 0.057 nan 8.370 nan 0.000 0.464 57 V N 3.267 123.174 119.914 -0.013 0.000 2.356 57 V HA 0.233 4.353 4.120 -0.000 0.000 0.258 57 V C 0.564 176.650 176.094 -0.013 0.000 1.065 57 V CA -0.392 61.901 62.300 -0.013 0.000 0.935 57 V CB 0.579 32.398 31.823 -0.007 0.000 1.061 57 V HN 0.388 nan 8.190 nan 0.000 0.484 58 V N 3.153 123.056 119.914 -0.018 0.000 3.166 58 V HA 0.727 4.847 4.120 -0.000 0.000 0.317 58 V C -0.421 175.663 176.094 -0.015 0.000 1.136 58 V CA -1.123 61.167 62.300 -0.016 0.000 1.035 58 V CB 2.239 34.049 31.823 -0.022 0.000 1.110 58 V HN 0.651 nan 8.190 nan 0.000 0.450 59 K N 0.921 121.315 120.400 -0.011 0.000 2.156 59 K HA 0.893 5.213 4.320 -0.000 0.000 0.254 59 K C -0.640 175.948 176.600 -0.019 0.000 0.950 59 K CA -0.176 56.106 56.287 -0.008 0.000 0.849 59 K CB 1.930 34.434 32.500 0.007 0.000 1.100 59 K HN 1.254 nan 8.250 nan 0.000 0.434 60 A N 1.271 124.073 122.820 -0.030 0.000 2.612 60 A HA 0.523 4.843 4.320 -0.000 0.000 0.293 60 A C -1.812 175.718 177.584 -0.090 0.000 1.075 60 A CA -0.668 51.332 52.037 -0.061 0.000 0.680 60 A CB 1.723 20.684 19.000 -0.065 0.000 1.279 60 A HN 0.433 nan 8.150 nan 0.000 0.411 61 V N 1.776 121.587 119.914 -0.173 0.000 2.459 61 V HA 0.585 4.705 4.120 -0.000 0.000 0.295 61 V C -0.311 175.635 176.094 -0.247 0.000 1.029 61 V CA -0.483 61.652 62.300 -0.276 0.000 0.874 61 V CB 1.533 32.961 31.823 -0.658 0.000 0.985 61 V HN 0.898 nan 8.190 nan 0.000 0.438 62 V N 7.214 127.020 119.914 -0.180 0.000 2.585 62 V HA 0.144 4.264 4.120 -0.000 0.000 0.296 62 V C 0.957 176.942 176.094 -0.181 0.000 1.035 62 V CA 0.887 63.105 62.300 -0.137 0.000 1.084 62 V CB 1.168 32.948 31.823 -0.072 0.000 0.953 62 V HN 1.037 nan 8.190 nan 0.000 0.483 63 V N 2.166 121.968 119.914 -0.186 0.000 3.276 63 V HA 0.569 4.689 4.120 -0.000 0.000 0.319 63 V C 0.294 176.198 176.094 -0.316 0.000 1.476 63 V CA -0.155 62.012 62.300 -0.222 0.000 1.097 63 V CB -0.110 31.578 31.823 -0.224 0.000 0.988 63 V HN 0.832 nan 8.190 nan 0.000 0.473 64 R N 1.255 121.582 120.500 -0.288 0.000 3.008 64 R HA 0.417 4.757 4.340 -0.000 0.000 0.284 64 R C -0.748 175.475 176.300 -0.129 0.000 1.187 64 R CA 0.647 56.471 56.100 -0.460 0.000 1.139 64 R CB 1.576 31.506 30.300 -0.616 0.000 1.273 64 R HN 0.611 nan 8.270 nan 0.000 0.410 65 T N -0.984 113.608 114.554 0.063 0.000 2.945 65 T HA 0.336 4.686 4.350 -0.000 0.000 0.286 65 T C 0.744 175.555 174.700 0.185 0.000 1.025 65 T CA -0.906 61.259 62.100 0.108 0.000 1.039 65 T CB 2.346 71.268 68.868 0.090 0.000 1.068 65 T HN 0.532 nan 8.240 nan 0.000 0.497 66 K N -0.244 120.225 120.400 0.115 0.000 2.379 66 K HA 0.166 4.486 4.320 -0.000 0.000 0.194 66 K C 0.470 177.110 176.600 0.067 0.000 1.031 66 K CA 0.068 56.416 56.287 0.103 0.000 1.037 66 K CB 0.152 32.696 32.500 0.073 0.000 0.824 66 K HN 0.460 nan 8.250 nan 0.000 0.516 67 K N 2.756 123.189 120.400 0.055 0.000 2.253 67 K HA 0.012 4.332 4.320 -0.000 0.000 0.277 67 K C -0.769 175.847 176.600 0.026 0.000 1.053 67 K CA -0.638 55.661 56.287 0.021 0.000 0.892 67 K CB 0.775 33.271 32.500 -0.007 0.000 1.102 67 K HN 0.066 nan 8.250 nan 0.000 0.469 68 E N 4.310 124.513 120.200 0.005 0.000 2.568 68 E HA -0.108 4.242 4.350 -0.000 0.000 0.262 68 E C -0.585 176.018 176.600 0.005 0.000 0.961 68 E CA 0.352 56.749 56.400 -0.006 0.000 0.945 68 E CB 0.131 29.813 29.700 -0.030 0.000 0.924 68 E HN 0.401 nan 8.360 nan 0.000 0.467 69 I N 2.478 123.060 120.570 0.019 0.000 2.385 69 I HA 0.211 4.381 4.170 -0.000 0.000 0.294 69 I C 0.639 176.761 176.117 0.009 0.000 0.988 69 I CA -0.492 60.824 61.300 0.027 0.000 1.265 69 I CB 1.117 39.154 38.000 0.062 0.000 1.388 69 I HN 0.317 nan 8.210 nan 0.000 0.480 70 K N 5.813 126.217 120.400 0.006 0.000 2.143 70 K HA 0.571 4.891 4.320 -0.000 0.000 0.272 70 K C -0.444 176.161 176.600 0.009 0.000 1.001 70 K CA -0.868 55.419 56.287 0.001 0.000 0.915 70 K CB 1.119 33.617 32.500 -0.003 0.000 1.047 70 K HN 0.352 nan 8.250 nan 0.000 0.458 71 R N 2.473 122.976 120.500 0.005 0.000 2.460 71 R HA 0.182 4.521 4.340 -0.000 0.000 0.303 71 R C -1.821 174.484 176.300 0.007 0.000 0.968 71 R CA -2.105 54.001 56.100 0.010 0.000 0.889 71 R CB 1.047 31.352 30.300 0.008 0.000 1.123 71 R HN 0.487 nan 8.270 nan 0.000 0.455 72 P HA -0.166 nan 4.420 nan 0.000 0.223 72 P C 0.240 177.543 177.300 0.005 0.000 1.144 72 P CA 1.194 64.298 63.100 0.007 0.000 0.783 72 P CB 0.173 31.879 31.700 0.009 0.000 0.771 73 D N -1.532 118.871 120.400 0.005 0.000 2.363 73 D HA 0.119 4.758 4.640 -0.000 0.000 0.226 73 D C 1.462 177.762 176.300 -0.001 0.000 1.020 73 D CA 0.659 54.660 54.000 0.002 0.000 0.892 73 D CB -0.807 39.995 40.800 0.003 0.000 0.900 73 D HN 0.247 nan 8.370 nan 0.000 0.531 74 G N -0.400 108.399 108.800 -0.001 0.000 2.195 74 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.246 74 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.246 74 G C 0.512 175.407 174.900 -0.008 0.000 0.984 74 G CA 0.418 45.515 45.100 -0.004 0.000 0.633 74 G HN 0.852 nan 8.290 nan 0.000 0.525 75 S N -0.299 115.396 115.700 -0.009 0.000 2.713 75 S HA 0.941 5.410 4.470 -0.000 0.000 0.277 75 S C 0.137 174.726 174.600 -0.019 0.000 1.168 75 S CA 0.609 58.800 58.200 -0.015 0.000 0.994 75 S CB 2.339 65.529 63.200 -0.016 0.000 1.054 75 S HN 2.059 nan 8.310 nan 0.000 0.555 76 A N -0.280 122.521 122.820 -0.031 0.000 2.572 76 A HA 0.783 5.103 4.320 -0.000 0.000 0.295 76 A C -1.427 176.114 177.584 -0.071 0.000 1.072 76 A CA -0.643 51.371 52.037 -0.039 0.000 0.691 76 A CB 1.229 20.207 19.000 -0.037 0.000 1.291 76 A HN 0.949 nan 8.150 nan 0.000 0.404 77 I N 0.312 120.830 120.570 -0.086 0.000 2.608 77 I HA 0.802 4.972 4.170 -0.000 0.000 0.295 77 I C -0.363 175.610 176.117 -0.239 0.000 1.049 77 I CA -0.549 60.636 61.300 -0.192 0.000 1.063 77 I CB 1.811 39.718 38.000 -0.154 0.000 1.248 77 I HN 0.748 nan 8.210 nan 0.000 0.424 78 R N 6.057 126.311 120.500 -0.410 0.000 2.533 78 R HA 0.596 4.936 4.340 -0.000 0.000 0.288 78 R C -2.067 173.962 176.300 -0.452 0.000 1.039 78 R CA -0.403 55.523 56.100 -0.291 0.000 0.909 78 R CB 0.989 31.208 30.300 -0.135 0.000 1.195 78 R HN 0.469 nan 8.270 nan 0.000 0.438 79 F N 1.542 121.493 119.950 0.003 0.000 2.483 79 F HA 0.323 4.849 4.527 -0.000 0.000 0.329 79 F C 1.156 176.959 175.800 0.006 0.000 1.064 79 F CA -0.736 57.268 58.000 0.005 0.000 0.986 79 F CB 1.361 40.365 39.000 0.007 0.000 1.218 79 F HN 0.523 nan 8.300 nan 0.000 0.484 80 D N 0.010 120.536 120.400 0.211 0.000 2.219 80 D HA -0.050 4.590 4.640 -0.000 0.000 0.205 80 D C 0.158 176.521 176.300 0.104 0.000 0.970 80 D CA 1.387 55.458 54.000 0.117 0.000 0.851 80 D CB -0.242 40.610 40.800 0.087 0.000 0.943 80 D HN 0.637 nan 8.370 nan 0.000 0.488 81 D N -1.583 118.889 120.400 0.120 0.000 2.758 81 D HA 0.287 4.927 4.640 -0.000 0.000 0.279 81 D C -1.018 175.317 176.300 0.059 0.000 1.111 81 D CA -0.878 53.166 54.000 0.073 0.000 1.109 81 D CB 0.115 40.943 40.800 0.047 0.000 1.428 81 D HN -0.316 nan 8.370 nan 0.000 0.586 82 N N -0.871 117.849 118.700 0.032 0.000 2.696 82 N HA 0.625 5.365 4.740 -0.000 0.000 0.246 82 N C -1.161 174.335 175.510 -0.023 0.000 1.057 82 N CA -0.559 52.497 53.050 0.011 0.000 0.867 82 N CB 1.707 40.214 38.487 0.034 0.000 1.141 82 N HN 0.626 nan 8.380 nan 0.000 0.517 83 A N 1.335 124.111 122.820 -0.075 0.000 2.279 83 A HA 0.919 5.239 4.320 -0.000 0.000 0.303 83 A C -0.250 177.273 177.584 -0.101 0.000 1.108 83 A CA -0.432 51.553 52.037 -0.087 0.000 0.830 83 A CB 0.807 19.734 19.000 -0.120 0.000 1.106 83 A HN 0.560 nan 8.150 nan 0.000 0.493 84 A N 0.267 123.033 122.820 -0.089 0.000 2.587 84 A HA 0.697 5.017 4.320 -0.000 0.000 0.293 84 A C -1.334 176.191 177.584 -0.098 0.000 1.087 84 A CA -0.431 51.543 52.037 -0.105 0.000 0.692 84 A CB 1.320 20.268 19.000 -0.086 0.000 1.291 84 A HN 1.268 nan 8.150 nan 0.000 0.407 85 V N 2.002 121.842 119.914 -0.124 0.000 2.540 85 V HA 0.377 4.497 4.120 -0.000 0.000 0.302 85 V C -0.164 175.874 176.094 -0.093 0.000 1.035 85 V CA -0.383 61.854 62.300 -0.105 0.000 0.873 85 V CB 1.631 33.374 31.823 -0.134 0.000 0.992 85 V HN 0.746 nan 8.190 nan 0.000 0.428 86 I N 5.457 125.991 120.570 -0.059 0.000 2.634 86 I HA 0.253 4.423 4.170 -0.000 0.000 0.284 86 I C -0.420 175.676 176.117 -0.035 0.000 1.124 86 I CA 0.124 61.397 61.300 -0.044 0.000 1.417 86 I CB 0.555 38.537 38.000 -0.030 0.000 1.396 86 I HN 0.328 nan 8.210 nan 0.000 0.571 87 I N 4.666 125.224 120.570 -0.020 0.000 2.846 87 I HA 0.324 4.494 4.170 -0.000 0.000 0.307 87 I C -0.094 176.030 176.117 0.013 0.000 1.053 87 I CA -0.791 60.514 61.300 0.007 0.000 1.050 87 I CB 1.630 39.648 38.000 0.030 0.000 1.239 87 I HN 0.643 nan 8.210 nan 0.000 0.439 88 N N 1.942 120.655 118.700 0.023 0.000 2.478 88 N HA 0.152 4.892 4.740 -0.000 0.000 0.275 88 N C 0.154 175.678 175.510 0.024 0.000 1.221 88 N CA -0.363 52.697 53.050 0.017 0.000 0.979 88 N CB 0.757 39.252 38.487 0.014 0.000 1.202 88 N HN 0.392 nan 8.380 nan 0.000 0.564 89 N N -0.192 118.518 118.700 0.017 0.000 2.272 89 N HA -0.132 4.608 4.740 -0.000 0.000 0.185 89 N C 1.084 176.606 175.510 0.021 0.000 1.014 89 N CA 1.213 54.274 53.050 0.018 0.000 0.870 89 N CB -0.037 38.457 38.487 0.011 0.000 0.975 89 N HN 0.582 nan 8.380 nan 0.000 0.433 90 Q N -0.315 119.497 119.800 0.019 0.000 2.482 90 Q HA 0.105 4.445 4.340 -0.000 0.000 0.209 90 Q C -0.101 175.915 176.000 0.026 0.000 0.961 90 Q CA 0.184 55.996 55.803 0.015 0.000 0.945 90 Q CB 0.540 29.284 28.738 0.009 0.000 1.012 90 Q HN 0.206 nan 8.270 nan 0.000 0.515 91 L N 0.252 121.505 121.223 0.050 0.000 4.447 91 L HA -0.175 4.165 4.340 -0.000 0.000 0.400 91 L C -0.747 176.201 176.870 0.129 0.000 1.110 91 L CA 0.972 55.872 54.840 0.100 0.000 1.010 91 L CB -2.137 39.979 42.059 0.095 0.000 2.154 91 L HN 0.359 nan 8.230 nan 0.000 0.685 92 E N 1.582 121.829 120.200 0.079 0.000 2.212 92 E HA 0.487 4.837 4.350 -0.000 0.000 0.270 92 E C -2.069 174.562 176.600 0.052 0.000 0.956 92 E CA -1.968 54.476 56.400 0.073 0.000 0.825 92 E CB 1.157 30.880 29.700 0.038 0.000 1.167 92 E HN 0.035 nan 8.360 nan 0.000 0.400 93 P HA -0.035 nan 4.420 nan 0.000 0.266 93 P C -0.021 177.278 177.300 -0.002 0.000 1.195 93 P CA 0.069 63.173 63.100 0.006 0.000 0.768 93 P CB 0.894 32.587 31.700 -0.011 0.000 0.838 94 R N 1.774 122.268 120.500 -0.008 0.000 2.210 94 R HA 0.107 4.447 4.340 -0.000 0.000 0.203 94 R C 1.411 177.703 176.300 -0.013 0.000 1.010 94 R CA 0.444 56.539 56.100 -0.007 0.000 1.008 94 R CB -0.294 30.003 30.300 -0.006 0.000 0.923 94 R HN 0.559 nan 8.270 nan 0.000 0.469 95 G N -0.015 108.771 108.800 -0.023 0.000 2.522 95 G HA2 0.191 4.151 3.960 -0.000 0.000 0.304 95 G HA3 0.191 4.151 3.960 -0.000 0.000 0.304 95 G C 0.739 175.610 174.900 -0.047 0.000 1.210 95 G CA -0.074 45.006 45.100 -0.032 0.000 0.960 95 G HN 0.147 nan 8.290 nan 0.000 0.497 96 T N -3.199 111.320 114.554 -0.059 0.000 2.990 96 T HA 0.336 4.686 4.350 -0.000 0.000 0.250 96 T C 1.077 175.709 174.700 -0.113 0.000 1.041 96 T CA -0.018 62.042 62.100 -0.065 0.000 1.010 96 T CB 0.297 69.139 68.868 -0.043 0.000 1.003 96 T HN 0.295 nan 8.240 nan 0.000 0.499 97 R N 0.192 120.580 120.500 -0.187 0.000 3.151 97 R HA 0.808 5.148 4.340 -0.000 0.000 0.231 97 R C -1.498 174.556 176.300 -0.410 0.000 1.511 97 R CA -0.794 55.109 56.100 -0.328 0.000 1.047 97 R CB 1.579 31.577 30.300 -0.504 0.000 1.565 97 R HN 0.157 nan 8.270 nan 0.000 0.513 98 V N 1.592 121.145 119.914 -0.601 0.000 2.812 98 V HA 0.318 4.438 4.120 -0.000 0.000 0.280 98 V C -1.729 174.083 176.094 -0.470 0.000 1.324 98 V CA -0.696 61.324 62.300 -0.467 0.000 0.933 98 V CB 0.751 32.444 31.823 -0.218 0.000 1.091 98 V HN 0.546 nan 8.190 nan 0.000 0.455 99 F N 4.791 124.720 119.950 -0.034 0.000 2.370 99 F HA 0.895 5.422 4.527 -0.000 0.000 0.324 99 F C 1.299 177.076 175.800 -0.038 0.000 1.116 99 F CA 0.674 58.657 58.000 -0.029 0.000 1.123 99 F CB 0.949 39.934 39.000 -0.024 0.000 1.238 99 F HN 1.190 nan 8.300 nan 0.000 0.536 100 G N 1.353 110.259 108.800 0.177 0.000 2.856 100 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.674 100 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.674 100 G C -2.971 171.947 174.900 0.031 0.000 1.519 100 G CA -1.267 43.885 45.100 0.086 0.000 0.940 100 G HN 0.572 nan 8.290 nan 0.000 0.564 101 P HA 0.533 nan 4.420 nan 0.000 0.274 101 P C 0.111 177.361 177.300 -0.083 0.000 1.246 101 P CA 0.278 63.406 63.100 0.047 0.000 0.795 101 P CB 1.543 33.352 31.700 0.181 0.000 1.006 102 V N -2.466 117.420 119.914 -0.046 0.000 2.962 102 V HA 0.836 4.956 4.120 -0.000 0.000 0.313 102 V C -0.491 175.618 176.094 0.025 0.000 1.099 102 V CA -1.410 60.807 62.300 -0.137 0.000 0.971 102 V CB 1.438 33.197 31.823 -0.107 0.000 1.028 102 V HN 0.708 nan 8.190 nan 0.000 0.430 103 A N 4.107 126.947 122.820 0.033 0.000 2.401 103 A HA 0.502 4.822 4.320 -0.000 0.000 0.259 103 A C 1.269 178.913 177.584 0.101 0.000 1.103 103 A CA 0.051 52.199 52.037 0.186 0.000 0.789 103 A CB 0.235 19.376 19.000 0.235 0.000 1.035 103 A HN 1.268 nan 8.150 nan 0.000 0.491 104 R N 1.165 121.727 120.500 0.103 0.000 2.303 104 R HA -0.152 4.188 4.340 -0.000 0.000 0.225 104 R C 0.409 176.755 176.300 0.077 0.000 1.114 104 R CA 1.649 57.795 56.100 0.076 0.000 1.007 104 R CB -0.234 30.104 30.300 0.064 0.000 0.861 104 R HN 0.661 nan 8.270 nan 0.000 0.471 105 E N 1.525 121.775 120.200 0.083 0.000 2.171 105 E HA -0.145 4.205 4.350 -0.000 0.000 0.197 105 E C 1.840 178.504 176.600 0.107 0.000 0.997 105 E CA 1.103 57.553 56.400 0.083 0.000 0.810 105 E CB -0.255 29.494 29.700 0.082 0.000 0.738 105 E HN 0.399 nan 8.360 nan 0.000 0.467 106 L N -0.026 121.262 121.223 0.110 0.000 2.079 106 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 106 L C 2.566 179.565 176.870 0.215 0.000 1.081 106 L CA 1.414 56.362 54.840 0.181 0.000 0.752 106 L CB -0.318 41.801 42.059 0.101 0.000 0.896 106 L HN 0.137 nan 8.230 nan 0.000 0.433 107 R N 0.719 121.292 120.500 0.121 0.000 2.109 107 R HA -0.210 4.130 4.340 -0.000 0.000 0.227 107 R C 2.238 178.571 176.300 0.054 0.000 1.132 107 R CA 2.060 58.209 56.100 0.081 0.000 0.907 107 R CB -0.397 29.936 30.300 0.054 0.000 0.825 107 R HN 0.448 nan 8.270 nan 0.000 0.432 108 E N 0.372 120.600 120.200 0.048 0.000 2.284 108 E HA -0.237 4.113 4.350 -0.000 0.000 0.200 108 E C 1.218 177.826 176.600 0.015 0.000 1.008 108 E CA 1.129 57.544 56.400 0.026 0.000 0.829 108 E CB -0.159 29.560 29.700 0.031 0.000 0.744 108 E HN 0.253 nan 8.360 nan 0.000 0.491 109 K N 0.225 120.657 120.400 0.053 0.000 2.487 109 K HA 0.041 4.361 4.320 -0.000 0.000 0.192 109 K C 0.856 177.333 176.600 -0.205 0.000 1.027 109 K CA 0.723 57.029 56.287 0.033 0.000 1.054 109 K CB 0.331 32.976 32.500 0.243 0.000 0.824 109 K HN 0.381 nan 8.250 nan 0.000 0.510 110 G N 1.575 110.268 108.800 -0.179 0.000 2.291 110 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.271 110 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.271 110 G C -0.213 174.373 174.900 -0.524 0.000 1.099 110 G CA -0.387 44.526 45.100 -0.312 0.000 0.919 110 G HN 0.219 nan 8.290 nan 0.000 0.496 111 F N 0.270 120.215 119.950 -0.008 0.000 2.739 111 F HA 0.418 4.945 4.527 -0.000 0.000 0.345 111 F C 1.931 177.722 175.800 -0.015 0.000 1.373 111 F CA -0.990 57.002 58.000 -0.013 0.000 1.160 111 F CB 0.341 39.331 39.000 -0.015 0.000 1.137 111 F HN 0.081 nan 8.300 nan 0.000 0.524 112 M N -0.276 119.369 119.600 0.076 0.000 2.163 112 M HA -0.283 4.197 4.480 -0.000 0.000 0.258 112 M C 2.474 178.805 176.300 0.052 0.000 1.071 112 M CA 1.770 57.099 55.300 0.049 0.000 1.093 112 M CB -0.988 31.618 32.600 0.010 0.000 1.285 112 M HN 0.194 nan 8.290 nan 0.000 0.420 113 K N 0.523 120.952 120.400 0.049 0.000 2.059 113 K HA -0.172 4.148 4.320 -0.000 0.000 0.212 113 K C 1.640 178.256 176.600 0.027 0.000 1.050 113 K CA 1.629 57.934 56.287 0.031 0.000 0.927 113 K CB -0.468 32.051 32.500 0.031 0.000 0.714 113 K HN 0.249 nan 8.250 nan 0.000 0.447 114 I N -0.199 120.406 120.570 0.058 0.000 2.226 114 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 114 I C 2.065 178.186 176.117 0.007 0.000 1.100 114 I CA 0.909 62.221 61.300 0.019 0.000 1.374 114 I CB -0.616 37.398 38.000 0.022 0.000 1.057 114 I HN -0.075 nan 8.210 nan 0.000 0.413 115 V N 0.713 120.652 119.914 0.041 0.000 2.237 115 V HA -0.266 3.854 4.120 -0.000 0.000 0.245 115 V C 2.656 178.757 176.094 0.010 0.000 1.046 115 V CA 2.153 64.471 62.300 0.029 0.000 1.007 115 V CB -1.465 30.387 31.823 0.048 0.000 0.638 115 V HN 0.622 nan 8.190 nan 0.000 0.445 116 S N 0.249 115.955 115.700 0.010 0.000 2.383 116 S HA -0.184 4.286 4.470 -0.000 0.000 0.229 116 S C 2.015 176.607 174.600 -0.014 0.000 1.030 116 S CA 1.690 59.891 58.200 0.001 0.000 1.002 116 S CB -0.770 62.430 63.200 0.001 0.000 0.829 116 S HN 0.481 nan 8.310 nan 0.000 0.467 117 L N 1.149 122.357 121.223 -0.025 0.000 2.201 117 L HA 0.168 4.508 4.340 -0.000 0.000 0.212 117 L C 1.588 178.418 176.870 -0.067 0.000 1.105 117 L CA 0.439 55.248 54.840 -0.051 0.000 0.775 117 L CB -0.615 41.404 42.059 -0.066 0.000 0.913 117 L HN 0.448 nan 8.230 nan 0.000 0.440 118 A N 0.038 122.828 122.820 -0.051 0.000 2.371 118 A HA 0.236 4.556 4.320 -0.000 0.000 0.257 118 A C -1.284 176.287 177.584 -0.023 0.000 1.089 118 A CA -1.054 50.954 52.037 -0.049 0.000 0.794 118 A CB -0.126 18.852 19.000 -0.036 0.000 1.029 118 A HN 0.047 nan 8.150 nan 0.000 0.488 119 P HA -0.089 nan 4.420 nan 0.000 0.216 119 P C 0.354 177.667 177.300 0.021 0.000 1.153 119 P CA 1.244 64.349 63.100 0.009 0.000 0.848 119 P CB 0.365 32.080 31.700 0.026 0.000 0.787 120 E N -1.079 119.140 120.200 0.032 0.000 2.369 120 E HA 0.506 4.856 4.350 -0.000 0.000 0.270 120 E C -1.717 174.915 176.600 0.054 0.000 0.909 120 E CA -0.956 55.471 56.400 0.046 0.000 0.775 120 E CB 2.574 32.312 29.700 0.063 0.000 1.270 120 E HN -0.329 nan 8.360 nan 0.000 0.445 121 V N 4.542 124.493 119.914 0.061 0.000 2.532 121 V HA 0.345 4.465 4.120 -0.000 0.000 0.294 121 V C -0.486 175.660 176.094 0.087 0.000 1.036 121 V CA -0.510 61.834 62.300 0.073 0.000 0.876 121 V CB 1.016 32.869 31.823 0.051 0.000 1.012 121 V HN 0.604 nan 8.190 nan 0.000 0.432 122 L N 0.000 121.304 121.223 0.136 0.000 2.949 122 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 122 L CA 0.000 54.906 54.840 0.109 0.000 0.813 122 L CB 0.000 42.120 42.059 0.102 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502