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 3knm_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 0.000 176.331 176.300 0.052 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.533 32.600 -0.111 0.000 1.302 2 I N 1.547 122.170 120.570 0.089 0.000 2.934 2 I HA 0.786 4.956 4.170 -0.000 0.000 0.315 2 I C -0.289 175.919 176.117 0.151 0.000 0.997 2 I CA -0.408 60.950 61.300 0.097 0.000 1.184 2 I CB 1.071 39.104 38.000 0.056 0.000 1.400 2 I HN 1.031 nan 8.210 nan 0.000 0.549 3 Q N 0.933 120.805 119.800 0.119 0.000 2.545 3 Q HA 0.447 4.787 4.340 -0.000 0.000 0.273 3 Q C -3.086 172.957 176.000 0.071 0.000 0.975 3 Q CA -1.614 54.252 55.803 0.105 0.000 0.876 3 Q CB 1.718 30.554 28.738 0.162 0.000 1.472 3 Q HN 0.442 nan 8.270 nan 0.000 0.389 4 P HA -0.213 nan 4.420 nan 0.000 0.262 4 P C -0.203 177.132 177.300 0.058 0.000 1.151 4 P CA 1.055 64.178 63.100 0.039 0.000 0.757 4 P CB 0.658 32.370 31.700 0.021 0.000 0.754 5 Q N -0.836 119.008 119.800 0.072 0.000 2.393 5 Q HA -0.106 4.234 4.340 -0.000 0.000 0.181 5 Q C -0.458 175.636 176.000 0.157 0.000 0.594 5 Q CA 1.539 57.405 55.803 0.105 0.000 1.339 5 Q CB -2.179 26.605 28.738 0.076 0.000 1.164 5 Q HN 0.597 nan 8.270 nan 0.000 0.974 6 T N 0.451 115.090 114.554 0.143 0.000 2.913 6 T HA 0.540 4.890 4.350 -0.000 0.000 0.287 6 T C -0.535 174.324 174.700 0.265 0.000 1.008 6 T CA -0.150 62.054 62.100 0.173 0.000 1.067 6 T CB 0.566 69.501 68.868 0.111 0.000 0.996 6 T HN 0.112 nan 8.240 nan 0.000 0.513 7 Y N 1.782 122.085 120.300 0.006 0.000 2.335 7 Y HA 0.479 5.029 4.550 -0.000 0.000 0.338 7 Y C -0.506 175.391 175.900 -0.004 0.000 0.977 7 Y CA -1.449 56.651 58.100 0.001 0.000 1.114 7 Y CB 0.941 39.402 38.460 0.002 0.000 1.182 7 Y HN 0.253 nan 8.280 nan 0.000 0.463 8 L N 3.094 124.325 121.223 0.013 0.000 2.334 8 L HA 0.434 4.774 4.340 -0.000 0.000 0.276 8 L C 0.015 176.874 176.870 -0.017 0.000 1.014 8 L CA -1.309 53.528 54.840 -0.006 0.000 0.815 8 L CB 1.546 43.577 42.059 -0.046 0.000 1.268 8 L HN 0.567 nan 8.230 nan 0.000 0.428 9 E N 0.631 120.830 120.200 -0.002 0.000 2.343 9 E HA 0.331 4.681 4.350 -0.000 0.000 0.269 9 E C -0.821 175.768 176.600 -0.019 0.000 1.047 9 E CA -0.115 56.287 56.400 0.003 0.000 0.874 9 E CB 1.658 31.365 29.700 0.011 0.000 1.033 9 E HN 0.337 nan 8.360 nan 0.000 0.409 10 V N 3.067 122.977 119.914 -0.006 0.000 2.334 10 V HA 0.671 4.791 4.120 -0.000 0.000 0.281 10 V C -0.722 175.393 176.094 0.036 0.000 1.016 10 V CA -0.395 61.898 62.300 -0.012 0.000 0.832 10 V CB 0.972 32.781 31.823 -0.022 0.000 0.999 10 V HN 0.737 nan 8.190 nan 0.000 0.439 11 A N 6.108 128.934 122.820 0.010 0.000 2.798 11 A HA 0.727 5.047 4.320 -0.000 0.000 0.316 11 A C -0.195 177.342 177.584 -0.079 0.000 1.506 11 A CA 0.291 52.362 52.037 0.057 0.000 1.162 11 A CB -0.712 18.288 19.000 -0.000 0.000 1.138 11 A HN 1.330 nan 8.150 nan 0.000 0.532 12 D N 0.127 120.504 120.400 -0.038 0.000 3.105 12 D HA -0.096 4.544 4.640 -0.000 0.000 0.297 12 D C -0.560 175.769 176.300 0.049 0.000 1.148 12 D CA -0.306 53.488 54.000 -0.343 0.000 0.721 12 D CB -0.346 40.312 40.800 -0.237 0.000 1.295 12 D HN 0.167 nan 8.370 nan 0.000 0.457 13 N N -0.835 117.859 118.700 -0.009 0.000 2.322 13 N HA 0.031 4.770 4.740 -0.000 0.000 0.216 13 N C 0.565 176.107 175.510 0.053 0.000 1.144 13 N CA 0.092 53.224 53.050 0.137 0.000 0.830 13 N CB -0.187 38.389 38.487 0.147 0.000 1.034 13 N HN 0.409 nan 8.380 nan 0.000 0.484 14 T N 0.192 114.756 114.554 0.016 0.000 2.685 14 T HA -0.072 4.278 4.350 -0.000 0.000 0.268 14 T C 1.460 176.169 174.700 0.015 0.000 1.034 14 T CA 2.512 64.613 62.100 0.001 0.000 1.149 14 T CB -0.393 68.467 68.868 -0.013 0.000 0.860 14 T HN 0.663 nan 8.240 nan 0.000 0.449 15 G N 0.108 108.927 108.800 0.031 0.000 2.296 15 G HA2 0.085 4.045 3.960 -0.000 0.000 0.188 15 G HA3 0.085 4.045 3.960 -0.000 0.000 0.188 15 G C 0.187 175.098 174.900 0.018 0.000 1.000 15 G CA 0.013 45.129 45.100 0.027 0.000 0.672 15 G HN 0.862 nan 8.290 nan 0.000 0.483 16 A N -0.428 122.398 122.820 0.010 0.000 2.287 16 A HA 0.885 5.205 4.320 -0.000 0.000 0.273 16 A C 1.011 178.599 177.584 0.007 0.000 1.091 16 A CA 0.825 52.860 52.037 -0.004 0.000 0.817 16 A CB 0.962 19.948 19.000 -0.023 0.000 1.069 16 A HN 0.466 nan 8.150 nan 0.000 0.492 17 R N -1.349 119.150 120.500 -0.002 0.000 2.555 17 R HA 0.305 4.645 4.340 -0.000 0.000 0.312 17 R C -0.999 175.302 176.300 0.001 0.000 0.938 17 R CA 0.404 56.510 56.100 0.010 0.000 1.112 17 R CB 0.444 30.753 30.300 0.015 0.000 1.535 17 R HN 0.617 nan 8.270 nan 0.000 0.525 18 K N 0.317 120.697 120.400 -0.034 0.000 2.579 18 K HA 0.401 4.721 4.320 -0.000 0.000 0.257 18 K C -1.703 174.766 176.600 -0.217 0.000 0.950 18 K CA -0.329 55.911 56.287 -0.078 0.000 0.862 18 K CB 1.186 33.693 32.500 0.013 0.000 1.317 18 K HN 0.154 nan 8.250 nan 0.000 0.436 19 I N -0.021 120.366 120.570 -0.305 0.000 2.730 19 I HA 0.612 4.782 4.170 -0.000 0.000 0.298 19 I C -0.824 174.987 176.117 -0.510 0.000 1.089 19 I CA -1.134 59.958 61.300 -0.346 0.000 1.041 19 I CB 2.255 40.145 38.000 -0.184 0.000 1.235 19 I HN 0.615 nan 8.210 nan 0.000 0.423 20 M N 5.882 125.196 119.600 -0.477 0.000 2.268 20 M HA 0.422 4.902 4.480 -0.000 0.000 0.344 20 M C -0.538 175.688 176.300 -0.124 0.000 1.106 20 M CA -0.381 54.713 55.300 -0.343 0.000 1.010 20 M CB 1.463 33.934 32.600 -0.214 0.000 1.649 20 M HN 0.971 nan 8.290 nan 0.000 0.443 21 C N 6.190 125.462 119.300 -0.047 0.000 2.634 21 C HA 0.144 4.604 4.460 -0.000 0.000 0.418 21 C C 1.439 176.428 174.990 -0.002 0.000 1.373 21 C CA -0.398 58.610 59.018 -0.017 0.000 1.756 21 C CB -0.511 27.237 27.740 0.014 0.000 2.589 21 C HN 0.955 nan 8.230 nan 0.000 0.602 22 I N 3.376 123.940 120.570 -0.009 0.000 3.172 22 I HA 0.251 4.421 4.170 -0.000 0.000 0.278 22 I C 0.980 177.098 176.117 0.001 0.000 1.174 22 I CA 0.920 62.219 61.300 -0.002 0.000 1.445 22 I CB -0.693 37.301 38.000 -0.009 0.000 1.175 22 I HN 0.807 nan 8.210 nan 0.000 0.447 23 R N -0.280 120.219 120.500 -0.001 0.000 2.687 23 R HA 0.384 4.724 4.340 -0.000 0.000 0.265 23 R C -1.824 174.476 176.300 -0.000 0.000 1.048 23 R CA -0.457 55.642 56.100 -0.001 0.000 0.884 23 R CB 1.898 32.196 30.300 -0.004 0.000 1.258 23 R HN -0.223 nan 8.270 nan 0.000 0.469 24 V N 6.126 126.039 119.914 -0.001 0.000 2.348 24 V HA 0.334 4.454 4.120 -0.000 0.000 0.270 24 V C 0.180 176.276 176.094 0.003 0.000 1.037 24 V CA -0.459 61.844 62.300 0.004 0.000 0.872 24 V CB 0.967 32.793 31.823 0.005 0.000 1.002 24 V HN 0.853 nan 8.190 nan 0.000 0.464 25 L N 6.729 127.957 121.223 0.009 0.000 2.933 25 L HA 0.127 4.467 4.340 -0.000 0.000 0.258 25 L C 1.371 178.253 176.870 0.019 0.000 1.253 25 L CA 0.462 55.310 54.840 0.014 0.000 1.096 25 L CB -0.522 41.548 42.059 0.020 0.000 1.432 25 L HN 0.789 nan 8.230 nan 0.000 0.418 26 K N -0.842 119.567 120.400 0.014 0.000 4.183 26 K HA 0.264 4.584 4.320 -0.000 0.000 0.171 26 K C 1.235 177.840 176.600 0.008 0.000 1.146 26 K CA 0.291 56.589 56.287 0.017 0.000 1.795 26 K CB -0.129 32.383 32.500 0.021 0.000 2.483 26 K HN 0.282 nan 8.250 nan 0.000 0.523 27 G N 0.360 109.161 108.800 0.002 0.000 2.311 27 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.274 27 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.274 27 G C 0.549 175.446 174.900 -0.006 0.000 1.511 27 G CA 0.700 45.798 45.100 -0.003 0.000 1.041 27 G HN 0.514 nan 8.290 nan 0.000 0.527 28 S N -0.934 114.760 115.700 -0.010 0.000 2.663 28 S HA 0.182 4.652 4.470 -0.000 0.000 0.243 28 S C 0.582 175.171 174.600 -0.019 0.000 1.009 28 S CA 0.456 58.649 58.200 -0.012 0.000 0.988 28 S CB -0.050 63.145 63.200 -0.009 0.000 0.896 28 S HN 0.930 nan 8.310 nan 0.000 0.502 29 N N 0.247 118.932 118.700 -0.026 0.000 2.427 29 N HA 0.029 4.769 4.740 -0.000 0.000 0.204 29 N C -0.131 175.343 175.510 -0.060 0.000 1.385 29 N CA 0.138 53.164 53.050 -0.040 0.000 1.563 29 N CB -0.636 37.830 38.487 -0.035 0.000 1.122 29 N HN 0.330 nan 8.380 nan 0.000 0.662 30 A N 1.759 124.548 122.820 -0.051 0.000 2.567 30 A HA 0.143 4.463 4.320 -0.000 0.000 0.240 30 A C 1.347 178.852 177.584 -0.131 0.000 1.053 30 A CA 0.232 52.230 52.037 -0.065 0.000 0.755 30 A CB 0.659 19.641 19.000 -0.031 0.000 0.978 30 A HN 0.217 nan 8.150 nan 0.000 0.507 31 K N 1.335 121.600 120.400 -0.226 0.000 1.965 31 K HA -0.037 4.283 4.320 -0.000 0.000 0.214 31 K C 0.006 176.260 176.600 -0.576 0.000 1.042 31 K CA 1.599 57.575 56.287 -0.518 0.000 0.950 31 K CB -0.426 31.569 32.500 -0.840 0.000 0.733 31 K HN 0.771 nan 8.250 nan 0.000 0.441 32 Y N -1.026 119.281 120.300 0.013 0.000 2.602 32 Y HA 0.575 5.125 4.550 -0.000 0.000 0.330 32 Y C 0.074 175.981 175.900 0.012 0.000 1.114 32 Y CA -1.372 56.736 58.100 0.013 0.000 1.182 32 Y CB 1.117 39.585 38.460 0.014 0.000 1.305 32 Y HN 0.056 nan 8.280 nan 0.000 0.502 33 A N 0.162 123.089 122.820 0.179 0.000 2.384 33 A HA 0.841 5.161 4.320 -0.000 0.000 0.312 33 A C -0.450 177.188 177.584 0.090 0.000 1.113 33 A CA -0.414 51.681 52.037 0.097 0.000 0.779 33 A CB 1.852 20.886 19.000 0.055 0.000 1.307 33 A HN 0.710 nan 8.150 nan 0.000 0.436 34 T N -0.913 113.675 114.554 0.058 0.000 2.647 34 T HA 0.464 4.814 4.350 -0.000 0.000 0.295 34 T C -0.973 173.735 174.700 0.014 0.000 1.126 34 T CA -0.266 61.859 62.100 0.042 0.000 1.040 34 T CB 0.807 69.708 68.868 0.055 0.000 1.472 34 T HN 0.883 nan 8.240 nan 0.000 0.500 35 V N 2.352 122.276 119.914 0.017 0.000 2.539 35 V HA 0.386 4.506 4.120 -0.000 0.000 0.300 35 V C 1.828 177.924 176.094 0.004 0.000 1.019 35 V CA 1.642 63.940 62.300 -0.004 0.000 1.160 35 V CB -0.178 31.670 31.823 0.041 0.000 0.901 35 V HN 1.337 nan 8.190 nan 0.000 0.481 36 G N 4.006 112.775 108.800 -0.051 0.000 2.313 36 G HA2 -0.186 3.773 3.960 -0.000 0.000 0.215 36 G HA3 -0.186 3.773 3.960 -0.000 0.000 0.215 36 G C -0.051 174.862 174.900 0.023 0.000 1.023 36 G CA -0.035 45.069 45.100 0.008 0.000 0.626 36 G HN 0.673 nan 8.290 nan 0.000 0.503 37 D N 0.738 121.143 120.400 0.008 0.000 2.400 37 D HA 0.479 5.119 4.640 -0.000 0.000 0.238 37 D C 0.667 176.958 176.300 -0.016 0.000 1.157 37 D CA 0.066 54.085 54.000 0.032 0.000 0.889 37 D CB 1.599 42.418 40.800 0.031 0.000 1.199 37 D HN 0.285 nan 8.370 nan 0.000 0.436 38 V N 1.736 121.676 119.914 0.042 0.000 2.713 38 V HA 0.594 4.714 4.120 -0.000 0.000 0.307 38 V C 0.409 176.508 176.094 0.009 0.000 1.052 38 V CA -0.552 61.766 62.300 0.030 0.000 0.967 38 V CB 1.359 33.243 31.823 0.101 0.000 1.019 38 V HN 0.484 nan 8.190 nan 0.000 0.459 39 I N 0.859 121.423 120.570 -0.009 0.000 3.102 39 I HA 0.746 4.916 4.170 -0.000 0.000 0.310 39 I C -1.462 174.647 176.117 -0.013 0.000 1.246 39 I CA -0.915 60.380 61.300 -0.009 0.000 0.979 39 I CB 2.385 40.374 38.000 -0.019 0.000 1.267 39 I HN 0.264 nan 8.210 nan 0.000 0.451 40 V N 3.030 122.938 119.914 -0.011 0.000 2.483 40 V HA 0.931 5.051 4.120 -0.000 0.000 0.295 40 V C 0.266 176.346 176.094 -0.024 0.000 1.035 40 V CA 0.059 62.350 62.300 -0.014 0.000 0.896 40 V CB 1.274 33.092 31.823 -0.009 0.000 0.986 40 V HN 1.039 nan 8.190 nan 0.000 0.447 41 A N 3.316 126.115 122.820 -0.035 0.000 2.594 41 A HA 0.853 5.173 4.320 -0.000 0.000 0.291 41 A C -0.678 176.872 177.584 -0.057 0.000 1.105 41 A CA -0.506 51.499 52.037 -0.052 0.000 0.694 41 A CB 2.096 21.052 19.000 -0.074 0.000 1.291 41 A HN 0.767 nan 8.150 nan 0.000 0.410 42 S N 0.083 115.738 115.700 -0.074 0.000 2.475 42 S HA 0.569 5.039 4.470 -0.000 0.000 0.298 42 S C -0.511 174.026 174.600 -0.106 0.000 1.119 42 S CA -0.453 57.706 58.200 -0.068 0.000 1.085 42 S CB 0.888 64.060 63.200 -0.048 0.000 1.028 42 S HN 1.067 nan 8.310 nan 0.000 0.489 43 V N 6.627 126.493 119.914 -0.081 0.000 2.470 43 V HA 0.254 4.373 4.120 -0.000 0.000 0.276 43 V C 1.001 177.042 176.094 -0.089 0.000 1.040 43 V CA -0.166 62.078 62.300 -0.092 0.000 1.008 43 V CB 0.896 32.686 31.823 -0.055 0.000 0.990 43 V HN 0.848 nan 8.190 nan 0.000 0.477 44 K N 3.203 123.520 120.400 -0.138 0.000 2.308 44 K HA 0.157 4.477 4.320 -0.000 0.000 0.197 44 K C 0.594 177.192 176.600 -0.004 0.000 1.049 44 K CA 0.523 56.765 56.287 -0.074 0.000 0.991 44 K CB 0.472 32.877 32.500 -0.158 0.000 0.836 44 K HN 0.971 nan 8.250 nan 0.000 0.500 45 E N -0.929 119.259 120.200 -0.020 0.000 2.363 45 E HA 0.637 4.987 4.350 -0.000 0.000 0.281 45 E C -1.668 174.930 176.600 -0.003 0.000 0.953 45 E CA -0.965 55.441 56.400 0.010 0.000 0.778 45 E CB 1.984 31.710 29.700 0.044 0.000 1.220 45 E HN -0.075 nan 8.360 nan 0.000 0.431 46 A N 2.634 125.456 122.820 0.003 0.000 2.604 46 A HA 0.567 4.887 4.320 -0.000 0.000 0.295 46 A C -1.286 176.302 177.584 0.007 0.000 1.067 46 A CA -0.853 51.186 52.037 0.003 0.000 0.683 46 A CB 0.983 19.981 19.000 -0.004 0.000 1.281 46 A HN 0.540 nan 8.150 nan 0.000 0.407 47 I N 2.444 123.020 120.570 0.009 0.000 2.683 47 I HA 0.192 4.362 4.170 -0.000 0.000 0.286 47 I C -1.065 175.057 176.117 0.008 0.000 1.175 47 I CA -0.521 60.785 61.300 0.009 0.000 1.429 47 I CB 0.228 38.236 38.000 0.013 0.000 1.371 47 I HN 0.634 nan 8.210 nan 0.000 0.569 48 P HA -0.281 nan 4.420 nan 0.000 0.230 48 P C -0.231 177.072 177.300 0.006 0.000 0.781 48 P CA 1.852 64.955 63.100 0.006 0.000 1.067 48 P CB -0.025 31.678 31.700 0.005 0.000 0.733 49 R N -0.386 120.118 120.500 0.007 0.000 3.301 49 R HA 0.544 4.884 4.340 -0.000 0.000 0.286 49 R C 0.531 176.836 176.300 0.008 0.000 1.386 49 R CA -0.121 55.983 56.100 0.007 0.000 1.607 49 R CB -0.235 30.068 30.300 0.006 0.000 1.305 49 R HN 0.186 nan 8.270 nan 0.000 0.637 50 G N -0.142 108.663 108.800 0.008 0.000 2.543 50 G HA2 0.410 4.370 3.960 -0.000 0.000 0.290 50 G HA3 0.410 4.370 3.960 -0.000 0.000 0.290 50 G C 0.715 175.618 174.900 0.006 0.000 1.310 50 G CA -0.097 45.009 45.100 0.010 0.000 1.025 50 G HN 0.307 nan 8.290 nan 0.000 0.502 51 A N -1.272 121.550 122.820 0.005 0.000 1.929 51 A HA 0.272 4.592 4.320 -0.000 0.000 0.216 51 A C 1.296 178.879 177.584 -0.002 0.000 1.176 51 A CA 1.510 53.548 52.037 0.001 0.000 0.628 51 A CB -0.532 18.467 19.000 -0.001 0.000 0.816 51 A HN 1.128 nan 8.150 nan 0.000 0.444 52 V N 0.118 120.030 119.914 -0.003 0.000 2.612 52 V HA 0.617 4.737 4.120 -0.000 0.000 0.301 52 V C -0.820 175.271 176.094 -0.006 0.000 1.046 52 V CA -0.808 61.487 62.300 -0.007 0.000 0.946 52 V CB 1.525 33.341 31.823 -0.013 0.000 1.003 52 V HN 0.512 nan 8.190 nan 0.000 0.459 53 K N 3.260 123.655 120.400 -0.008 0.000 2.346 53 K HA 0.543 4.862 4.320 -0.000 0.000 0.238 53 K C -0.747 175.847 176.600 -0.010 0.000 1.039 53 K CA -0.691 55.592 56.287 -0.006 0.000 0.861 53 K CB 0.767 33.265 32.500 -0.003 0.000 1.278 53 K HN 0.682 nan 8.250 nan 0.000 0.460 54 E N 0.709 120.905 120.200 -0.007 0.000 2.292 54 E HA 0.257 4.607 4.350 -0.000 0.000 0.265 54 E C 0.179 176.775 176.600 -0.008 0.000 1.093 54 E CA 0.518 56.913 56.400 -0.008 0.000 0.922 54 E CB -0.092 29.608 29.700 0.000 0.000 1.001 54 E HN 0.794 nan 8.360 nan 0.000 0.444 55 G N 3.613 112.405 108.800 -0.014 0.000 2.164 55 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.154 55 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.154 55 G C -0.425 174.467 174.900 -0.013 0.000 1.014 55 G CA -0.674 44.419 45.100 -0.011 0.000 0.683 55 G HN 0.494 nan 8.290 nan 0.000 0.500 56 D N 0.131 120.520 120.400 -0.018 0.000 2.225 56 D HA 0.543 5.183 4.640 -0.000 0.000 0.249 56 D C 0.520 176.807 176.300 -0.022 0.000 1.052 56 D CA -0.206 53.784 54.000 -0.017 0.000 0.909 56 D CB 1.964 42.754 40.800 -0.017 0.000 1.186 56 D HN 0.247 nan 8.370 nan 0.000 0.431 57 V N 1.736 121.639 119.914 -0.018 0.000 2.318 57 V HA 0.383 4.503 4.120 -0.000 0.000 0.271 57 V C 0.442 176.524 176.094 -0.019 0.000 1.030 57 V CA -0.780 61.509 62.300 -0.020 0.000 0.844 57 V CB 0.460 32.275 31.823 -0.013 0.000 1.015 57 V HN 0.383 nan 8.190 nan 0.000 0.460 58 V N 2.003 121.901 119.914 -0.026 0.000 3.096 58 V HA 0.702 4.821 4.120 -0.000 0.000 0.319 58 V C -0.231 175.850 176.094 -0.023 0.000 1.103 58 V CA -1.133 61.154 62.300 -0.023 0.000 1.016 58 V CB 1.913 33.719 31.823 -0.028 0.000 1.090 58 V HN 0.701 nan 8.190 nan 0.000 0.449 59 K N 1.061 121.451 120.400 -0.016 0.000 2.123 59 K HA 0.877 5.197 4.320 -0.000 0.000 0.259 59 K C -0.496 176.090 176.600 -0.024 0.000 0.960 59 K CA -0.303 55.977 56.287 -0.012 0.000 0.872 59 K CB 1.985 34.489 32.500 0.007 0.000 1.079 59 K HN 1.171 nan 8.250 nan 0.000 0.440 60 A N 1.056 123.854 122.820 -0.037 0.000 2.606 60 A HA 0.528 4.848 4.320 -0.000 0.000 0.293 60 A C -1.711 175.805 177.584 -0.114 0.000 1.082 60 A CA -0.705 51.289 52.037 -0.072 0.000 0.685 60 A CB 1.789 20.742 19.000 -0.079 0.000 1.284 60 A HN 0.429 nan 8.150 nan 0.000 0.408 61 V N 1.573 121.362 119.914 -0.208 0.000 2.513 61 V HA 0.619 4.739 4.120 -0.000 0.000 0.299 61 V C -0.439 175.478 176.094 -0.295 0.000 1.035 61 V CA -0.508 61.575 62.300 -0.360 0.000 0.889 61 V CB 1.589 32.904 31.823 -0.847 0.000 0.988 61 V HN 0.898 nan 8.190 nan 0.000 0.440 62 V N 7.255 127.028 119.914 -0.235 0.000 2.521 62 V HA 0.169 4.289 4.120 -0.000 0.000 0.286 62 V C 0.948 176.913 176.094 -0.215 0.000 1.034 62 V CA 0.702 62.897 62.300 -0.175 0.000 1.045 62 V CB 1.092 32.853 31.823 -0.104 0.000 0.974 62 V HN 1.023 nan 8.190 nan 0.000 0.480 63 V N 2.118 121.902 119.914 -0.218 0.000 3.252 63 V HA 0.580 4.700 4.120 -0.000 0.000 0.320 63 V C 0.298 176.180 176.094 -0.354 0.000 1.459 63 V CA -0.163 61.992 62.300 -0.242 0.000 1.095 63 V CB -0.267 31.417 31.823 -0.231 0.000 0.997 63 V HN 0.838 nan 8.190 nan 0.000 0.469 64 R N 0.554 120.851 120.500 -0.338 0.000 2.979 64 R HA 0.517 4.857 4.340 -0.000 0.000 0.245 64 R C -1.044 175.141 176.300 -0.192 0.000 1.104 64 R CA 0.589 56.359 56.100 -0.550 0.000 1.056 64 R CB 1.913 31.764 30.300 -0.749 0.000 1.265 64 R HN 0.569 nan 8.270 nan 0.000 0.470 65 T N -0.513 114.055 114.554 0.024 0.000 2.916 65 T HA 0.374 4.724 4.350 -0.000 0.000 0.292 65 T C 0.350 175.155 174.700 0.175 0.000 1.064 65 T CA -0.903 61.254 62.100 0.095 0.000 1.011 65 T CB 2.257 71.175 68.868 0.085 0.000 1.152 65 T HN 0.454 nan 8.240 nan 0.000 0.510 66 K N 0.269 120.727 120.400 0.097 0.000 2.276 66 K HA 0.275 4.595 4.320 -0.000 0.000 0.198 66 K C 0.657 177.289 176.600 0.053 0.000 1.052 66 K CA 0.491 56.829 56.287 0.084 0.000 0.984 66 K CB -0.149 32.382 32.500 0.051 0.000 0.836 66 K HN 0.482 nan 8.250 nan 0.000 0.490 67 K N 3.249 123.668 120.400 0.032 0.000 2.383 67 K HA -0.001 4.319 4.320 -0.000 0.000 0.286 67 K C -0.454 176.160 176.600 0.023 0.000 1.051 67 K CA -0.203 56.086 56.287 0.002 0.000 0.974 67 K CB 0.221 32.699 32.500 -0.037 0.000 0.968 67 K HN 0.279 nan 8.250 nan 0.000 0.475 68 E N 4.848 125.053 120.200 0.008 0.000 2.438 68 E HA -0.023 4.327 4.350 -0.000 0.000 0.261 68 E C -0.428 176.180 176.600 0.014 0.000 1.103 68 E CA 0.178 56.582 56.400 0.007 0.000 0.959 68 E CB 0.393 30.083 29.700 -0.017 0.000 0.958 68 E HN 0.537 nan 8.360 nan 0.000 0.447 69 I N 0.310 120.892 120.570 0.019 0.000 2.474 69 I HA 0.349 4.519 4.170 -0.000 0.000 0.294 69 I C 0.063 176.185 176.117 0.009 0.000 1.005 69 I CA -1.038 60.279 61.300 0.028 0.000 1.113 69 I CB 1.529 39.566 38.000 0.060 0.000 1.289 69 I HN 0.226 nan 8.210 nan 0.000 0.436 70 K N 5.663 126.070 120.400 0.012 0.000 2.281 70 K HA 0.404 4.724 4.320 -0.000 0.000 0.272 70 K C -0.523 176.084 176.600 0.011 0.000 1.048 70 K CA -0.846 55.445 56.287 0.006 0.000 0.898 70 K CB 0.956 33.459 32.500 0.005 0.000 1.128 70 K HN 0.406 nan 8.250 nan 0.000 0.460 71 R N 2.955 123.459 120.500 0.006 0.000 2.543 71 R HA 0.050 4.389 4.340 -0.000 0.000 0.277 71 R C -1.572 174.733 176.300 0.009 0.000 1.074 71 R CA -1.758 54.348 56.100 0.010 0.000 1.076 71 R CB 0.123 30.426 30.300 0.005 0.000 0.993 71 R HN 0.482 nan 8.270 nan 0.000 0.459 72 P HA -0.126 nan 4.420 nan 0.000 0.236 72 P C 0.135 177.440 177.300 0.007 0.000 1.172 72 P CA 0.985 64.091 63.100 0.011 0.000 0.759 72 P CB 0.069 31.777 31.700 0.013 0.000 0.843 73 D N -1.635 118.768 120.400 0.005 0.000 2.336 73 D HA 0.186 4.826 4.640 -0.000 0.000 0.228 73 D C 1.474 177.774 176.300 -0.000 0.000 1.120 73 D CA 0.210 54.212 54.000 0.003 0.000 0.839 73 D CB -0.667 40.134 40.800 0.002 0.000 0.932 73 D HN 0.120 nan 8.370 nan 0.000 0.509 74 G N -0.046 108.754 108.800 -0.000 0.000 2.245 74 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.264 74 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.264 74 G C 0.633 175.529 174.900 -0.007 0.000 0.985 74 G CA 0.750 45.849 45.100 -0.002 0.000 0.625 74 G HN 0.873 nan 8.290 nan 0.000 0.536 75 S N -0.293 115.402 115.700 -0.008 0.000 2.671 75 S HA 0.915 5.385 4.470 -0.000 0.000 0.272 75 S C 0.148 174.737 174.600 -0.018 0.000 1.174 75 S CA 0.653 58.844 58.200 -0.015 0.000 1.004 75 S CB 2.225 65.415 63.200 -0.017 0.000 1.077 75 S HN 2.076 nan 8.310 nan 0.000 0.553 76 A N -0.329 122.472 122.820 -0.031 0.000 2.587 76 A HA 0.800 5.120 4.320 -0.000 0.000 0.293 76 A C -1.302 176.240 177.584 -0.071 0.000 1.087 76 A CA -0.673 51.341 52.037 -0.039 0.000 0.692 76 A CB 1.240 20.220 19.000 -0.034 0.000 1.291 76 A HN 1.270 nan 8.150 nan 0.000 0.407 77 I N 0.319 120.835 120.570 -0.091 0.000 2.769 77 I HA 0.894 5.064 4.170 -0.000 0.000 0.298 77 I C -0.779 175.215 176.117 -0.204 0.000 1.128 77 I CA -0.388 60.797 61.300 -0.190 0.000 1.031 77 I CB 2.078 39.953 38.000 -0.208 0.000 1.235 77 I HN 0.943 nan 8.210 nan 0.000 0.423 78 R N 4.873 125.171 120.500 -0.338 0.000 2.560 78 R HA 0.504 4.844 4.340 -0.000 0.000 0.267 78 R C -1.950 174.182 176.300 -0.281 0.000 1.150 78 R CA -0.619 55.362 56.100 -0.197 0.000 0.997 78 R CB 0.264 30.527 30.300 -0.061 0.000 1.250 78 R HN 0.404 nan 8.270 nan 0.000 0.433 79 F N 1.055 121.004 119.950 -0.002 0.000 2.282 79 F HA 0.428 4.955 4.527 -0.000 0.000 0.289 79 F C 1.292 177.093 175.800 0.001 0.000 0.959 79 F CA -0.477 57.524 58.000 0.001 0.000 1.129 79 F CB 0.367 39.369 39.000 0.003 0.000 1.864 79 F HN 0.521 nan 8.300 nan 0.000 0.569 80 D N -1.378 119.170 120.400 0.247 0.000 2.470 80 D HA 0.045 4.685 4.640 -0.000 0.000 0.238 80 D C -0.466 175.893 176.300 0.098 0.000 1.054 80 D CA 0.620 54.696 54.000 0.125 0.000 0.896 80 D CB 0.049 40.903 40.800 0.090 0.000 1.118 80 D HN 0.464 nan 8.370 nan 0.000 0.497 81 D N -0.026 120.430 120.400 0.094 0.000 2.248 81 D HA 0.151 4.791 4.640 -0.000 0.000 0.246 81 D C -0.514 175.794 176.300 0.013 0.000 1.027 81 D CA -0.595 53.432 54.000 0.044 0.000 0.853 81 D CB 0.429 41.245 40.800 0.027 0.000 1.243 81 D HN -0.259 nan 8.370 nan 0.000 0.462 82 N N 0.342 119.051 118.700 0.015 0.000 2.439 82 N HA 0.491 5.231 4.740 -0.000 0.000 0.243 82 N C -0.834 174.657 175.510 -0.032 0.000 1.088 82 N CA -0.392 52.654 53.050 -0.006 0.000 0.940 82 N CB 0.814 39.313 38.487 0.021 0.000 1.180 82 N HN 0.541 nan 8.380 nan 0.000 0.505 83 A N 1.833 124.600 122.820 -0.088 0.000 2.356 83 A HA 0.926 5.246 4.320 -0.000 0.000 0.323 83 A C -0.730 176.779 177.584 -0.124 0.000 1.119 83 A CA -0.550 51.429 52.037 -0.097 0.000 0.790 83 A CB 1.459 20.390 19.000 -0.114 0.000 1.273 83 A HN 0.567 nan 8.150 nan 0.000 0.452 84 A N 0.192 122.948 122.820 -0.108 0.000 2.594 84 A HA 0.720 5.040 4.320 -0.000 0.000 0.291 84 A C -1.466 176.047 177.584 -0.119 0.000 1.105 84 A CA -0.437 51.523 52.037 -0.129 0.000 0.694 84 A CB 1.193 20.124 19.000 -0.115 0.000 1.291 84 A HN 1.319 nan 8.150 nan 0.000 0.410 85 V N 1.742 121.570 119.914 -0.143 0.000 2.448 85 V HA 0.362 4.482 4.120 -0.000 0.000 0.295 85 V C -0.201 175.830 176.094 -0.105 0.000 1.025 85 V CA -0.410 61.815 62.300 -0.124 0.000 0.859 85 V CB 1.293 33.030 31.823 -0.144 0.000 0.988 85 V HN 0.756 nan 8.190 nan 0.000 0.431 86 I N 5.608 126.133 120.570 -0.074 0.000 2.993 86 I HA 0.133 4.303 4.170 -0.000 0.000 0.286 86 I C 0.154 176.249 176.117 -0.037 0.000 1.215 86 I CA 0.871 62.139 61.300 -0.053 0.000 1.393 86 I CB 0.192 38.168 38.000 -0.039 0.000 1.371 86 I HN 0.310 nan 8.210 nan 0.000 0.602 87 I N 3.452 124.012 120.570 -0.015 0.000 3.095 87 I HA 0.327 4.497 4.170 -0.000 0.000 0.310 87 I C -0.542 175.588 176.117 0.022 0.000 1.196 87 I CA -0.863 60.449 61.300 0.019 0.000 0.985 87 I CB 1.903 39.937 38.000 0.056 0.000 1.250 87 I HN 0.652 nan 8.210 nan 0.000 0.446 88 N N 1.785 120.505 118.700 0.033 0.000 2.404 88 N HA 0.230 4.970 4.740 -0.000 0.000 0.297 88 N C 0.046 175.574 175.510 0.029 0.000 1.163 88 N CA -0.384 52.679 53.050 0.022 0.000 0.864 88 N CB 1.041 39.537 38.487 0.014 0.000 1.247 88 N HN 0.375 nan 8.380 nan 0.000 0.510 89 N N 0.449 119.160 118.700 0.018 0.000 2.184 89 N HA -0.192 4.548 4.740 -0.000 0.000 0.190 89 N C 0.515 176.032 175.510 0.012 0.000 1.011 89 N CA 1.642 54.702 53.050 0.017 0.000 0.867 89 N CB -0.124 38.368 38.487 0.008 0.000 0.993 89 N HN 0.601 nan 8.380 nan 0.000 0.433 90 Q N -0.145 119.658 119.800 0.005 0.000 2.415 90 Q HA 0.224 4.564 4.340 -0.000 0.000 0.206 90 Q C 0.107 176.098 176.000 -0.016 0.000 0.946 90 Q CA 0.105 55.902 55.803 -0.010 0.000 0.951 90 Q CB 0.369 29.099 28.738 -0.013 0.000 1.026 90 Q HN 0.153 nan 8.270 nan 0.000 0.510 91 L N -1.877 119.358 121.223 0.019 0.000 4.383 91 L HA -0.219 4.121 4.340 -0.000 0.000 0.402 91 L C -0.287 176.649 176.870 0.110 0.000 0.803 91 L CA 0.988 55.865 54.840 0.061 0.000 2.175 91 L CB -1.971 40.023 42.059 -0.108 0.000 1.434 91 L HN 0.368 nan 8.230 nan 0.000 0.591 92 E N 2.991 123.224 120.200 0.055 0.000 2.390 92 E HA 0.353 4.703 4.350 -0.000 0.000 0.261 92 E C -2.006 174.624 176.600 0.050 0.000 1.076 92 E CA -1.479 54.951 56.400 0.050 0.000 0.905 92 E CB 0.403 30.114 29.700 0.018 0.000 0.984 92 E HN 0.185 nan 8.360 nan 0.000 0.427 93 P HA 0.107 nan 4.420 nan 0.000 0.285 93 P C -0.196 177.098 177.300 -0.010 0.000 1.259 93 P CA -0.349 62.752 63.100 0.003 0.000 0.794 93 P CB 1.191 32.879 31.700 -0.021 0.000 0.940 94 R N 1.827 122.319 120.500 -0.013 0.000 2.148 94 R HA 0.027 4.366 4.340 -0.000 0.000 0.227 94 R C 1.412 177.699 176.300 -0.021 0.000 1.103 94 R CA 0.726 56.818 56.100 -0.013 0.000 0.983 94 R CB -0.602 29.691 30.300 -0.012 0.000 0.874 94 R HN 0.565 nan 8.270 nan 0.000 0.451 95 G N 0.062 108.840 108.800 -0.036 0.000 2.507 95 G HA2 0.130 4.090 3.960 -0.000 0.000 0.271 95 G HA3 0.130 4.090 3.960 -0.000 0.000 0.271 95 G C 0.776 175.641 174.900 -0.059 0.000 1.189 95 G CA -0.106 44.965 45.100 -0.049 0.000 0.859 95 G HN 0.182 nan 8.290 nan 0.000 0.542 96 T N -2.241 112.277 114.554 -0.061 0.000 3.022 96 T HA 0.280 4.629 4.350 -0.000 0.000 0.250 96 T C 1.073 175.714 174.700 -0.098 0.000 1.060 96 T CA 0.071 62.135 62.100 -0.059 0.000 1.013 96 T CB 0.167 69.016 68.868 -0.032 0.000 0.982 96 T HN 0.322 nan 8.240 nan 0.000 0.508 97 R N -0.031 120.365 120.500 -0.173 0.000 3.084 97 R HA 0.809 5.149 4.340 -0.000 0.000 0.234 97 R C -1.515 174.504 176.300 -0.469 0.000 1.433 97 R CA -0.805 55.112 56.100 -0.304 0.000 1.053 97 R CB 1.615 31.690 30.300 -0.375 0.000 1.449 97 R HN 0.156 nan 8.270 nan 0.000 0.505 98 V N 1.556 121.053 119.914 -0.696 0.000 2.818 98 V HA 0.358 4.478 4.120 -0.000 0.000 0.283 98 V C -1.881 173.866 176.094 -0.579 0.000 1.366 98 V CA -0.695 61.232 62.300 -0.622 0.000 0.934 98 V CB 1.111 32.764 31.823 -0.283 0.000 1.100 98 V HN 0.544 nan 8.190 nan 0.000 0.447 99 F N 4.807 124.742 119.950 -0.026 0.000 2.408 99 F HA 0.991 5.518 4.527 -0.000 0.000 0.325 99 F C 1.163 176.947 175.800 -0.028 0.000 1.082 99 F CA 0.225 58.213 58.000 -0.020 0.000 1.032 99 F CB 1.229 40.219 39.000 -0.017 0.000 1.259 99 F HN 1.219 nan 8.300 nan 0.000 0.503 100 G N 0.974 109.890 108.800 0.192 0.000 2.855 100 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.352 100 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.352 100 G C -3.153 171.784 174.900 0.061 0.000 1.415 100 G CA -1.366 43.795 45.100 0.103 0.000 0.871 100 G HN 0.523 nan 8.290 nan 0.000 0.543 101 P HA 0.620 nan 4.420 nan 0.000 0.279 101 P C 0.051 177.341 177.300 -0.017 0.000 1.276 101 P CA -0.038 63.127 63.100 0.109 0.000 0.801 101 P CB 1.254 33.127 31.700 0.288 0.000 1.127 102 V N -3.995 115.937 119.914 0.030 0.000 3.167 102 V HA 0.916 5.036 4.120 -0.000 0.000 0.310 102 V C -0.802 175.366 176.094 0.124 0.000 1.207 102 V CA -1.639 60.622 62.300 -0.063 0.000 1.059 102 V CB 1.263 33.051 31.823 -0.059 0.000 1.079 102 V HN 0.592 nan 8.190 nan 0.000 0.446 103 A N 0.951 123.836 122.820 0.108 0.000 2.292 103 A HA 0.608 4.927 4.320 -0.000 0.000 0.319 103 A C 1.143 178.793 177.584 0.110 0.000 1.206 103 A CA -0.473 51.686 52.037 0.204 0.000 0.835 103 A CB 0.724 19.865 19.000 0.235 0.000 1.164 103 A HN 1.015 nan 8.150 nan 0.000 0.505 104 R N 1.654 122.214 120.500 0.100 0.000 2.226 104 R HA -0.223 4.117 4.340 -0.000 0.000 0.246 104 R C 0.577 176.922 176.300 0.076 0.000 1.161 104 R CA 1.845 57.990 56.100 0.074 0.000 0.997 104 R CB -0.347 29.989 30.300 0.059 0.000 0.870 104 R HN 0.731 nan 8.270 nan 0.000 0.465 105 E N 1.500 121.749 120.200 0.082 0.000 2.187 105 E HA -0.155 4.195 4.350 -0.000 0.000 0.199 105 E C 1.887 178.553 176.600 0.110 0.000 1.004 105 E CA 1.244 57.694 56.400 0.084 0.000 0.813 105 E CB -0.254 29.494 29.700 0.081 0.000 0.736 105 E HN 0.379 nan 8.360 nan 0.000 0.468 106 L N 0.016 121.306 121.223 0.112 0.000 2.187 106 L HA -0.213 4.126 4.340 -0.000 0.000 0.213 106 L C 2.451 179.447 176.870 0.210 0.000 1.100 106 L CA 1.128 56.080 54.840 0.186 0.000 0.765 106 L CB -0.327 41.793 42.059 0.103 0.000 0.904 106 L HN 0.103 nan 8.230 nan 0.000 0.437 107 R N 1.085 121.656 120.500 0.119 0.000 2.107 107 R HA -0.187 4.153 4.340 -0.000 0.000 0.223 107 R C 1.914 178.247 176.300 0.055 0.000 1.138 107 R CA 1.927 58.074 56.100 0.078 0.000 0.900 107 R CB -0.148 30.184 30.300 0.053 0.000 0.814 107 R HN 0.256 nan 8.270 nan 0.000 0.437 108 E N 0.804 121.032 120.200 0.047 0.000 2.510 108 E HA -0.106 4.244 4.350 -0.000 0.000 0.202 108 E C 0.863 177.480 176.600 0.030 0.000 1.072 108 E CA 0.787 57.203 56.400 0.028 0.000 0.883 108 E CB 0.041 29.758 29.700 0.028 0.000 0.818 108 E HN 0.199 nan 8.360 nan 0.000 0.548 109 K N -0.326 120.114 120.400 0.067 0.000 2.387 109 K HA 0.204 4.524 4.320 -0.000 0.000 0.198 109 K C 1.052 177.617 176.600 -0.057 0.000 1.022 109 K CA 0.488 56.829 56.287 0.089 0.000 1.128 109 K CB 0.786 33.428 32.500 0.236 0.000 0.853 109 K HN 0.322 nan 8.250 nan 0.000 0.523 110 G N 1.181 109.911 108.800 -0.115 0.000 2.299 110 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.237 110 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.237 110 G C 0.070 174.740 174.900 -0.382 0.000 1.027 110 G CA -0.351 44.571 45.100 -0.296 0.000 0.619 110 G HN 0.237 nan 8.290 nan 0.000 0.513 111 F N 2.411 122.356 119.950 -0.009 0.000 2.512 111 F HA 0.499 5.026 4.527 -0.000 0.000 0.350 111 F C 1.756 177.547 175.800 -0.014 0.000 1.212 111 F CA -0.209 57.782 58.000 -0.014 0.000 1.099 111 F CB 0.504 39.493 39.000 -0.018 0.000 1.238 111 F HN -0.044 nan 8.300 nan 0.000 0.600 112 M N 1.937 121.570 119.600 0.056 0.000 2.184 112 M HA -0.008 4.472 4.480 -0.000 0.000 0.244 112 M C 2.081 178.407 176.300 0.044 0.000 1.141 112 M CA 1.140 56.462 55.300 0.037 0.000 1.161 112 M CB -0.932 31.667 32.600 -0.001 0.000 1.237 112 M HN 0.371 nan 8.290 nan 0.000 0.444 113 K N 0.463 120.881 120.400 0.030 0.000 2.189 113 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 113 K C 1.865 178.475 176.600 0.017 0.000 1.046 113 K CA 1.168 57.466 56.287 0.018 0.000 0.928 113 K CB -0.371 32.136 32.500 0.012 0.000 0.720 113 K HN 0.281 nan 8.250 nan 0.000 0.458 114 I N 0.649 121.247 120.570 0.047 0.000 2.072 114 I HA -0.244 3.926 4.170 -0.000 0.000 0.235 114 I C 2.445 178.566 176.117 0.007 0.000 1.058 114 I CA 1.270 62.584 61.300 0.023 0.000 1.320 114 I CB -1.256 36.780 38.000 0.060 0.000 1.047 114 I HN -0.066 nan 8.210 nan 0.000 0.397 115 V N 1.819 121.754 119.914 0.036 0.000 2.250 115 V HA -0.326 3.794 4.120 -0.000 0.000 0.250 115 V C 2.861 178.963 176.094 0.013 0.000 1.060 115 V CA 2.499 64.814 62.300 0.026 0.000 1.030 115 V CB -1.289 30.562 31.823 0.046 0.000 0.643 115 V HN 0.626 nan 8.190 nan 0.000 0.445 116 S N 0.294 116.002 115.700 0.014 0.000 2.365 116 S HA -0.269 4.201 4.470 -0.000 0.000 0.225 116 S C 2.028 176.626 174.600 -0.004 0.000 1.039 116 S CA 2.089 60.293 58.200 0.007 0.000 1.033 116 S CB -0.914 62.289 63.200 0.005 0.000 0.887 116 S HN 0.500 nan 8.310 nan 0.000 0.447 117 L N 1.261 122.474 121.223 -0.016 0.000 2.450 117 L HA 0.110 4.450 4.340 -0.000 0.000 0.224 117 L C 1.492 178.333 176.870 -0.049 0.000 1.149 117 L CA 0.397 55.215 54.840 -0.037 0.000 0.816 117 L CB -0.733 41.292 42.059 -0.057 0.000 0.932 117 L HN 0.541 nan 8.230 nan 0.000 0.449 118 A N -0.079 122.722 122.820 -0.033 0.000 2.296 118 A HA 0.316 4.636 4.320 -0.000 0.000 0.264 118 A C -1.428 176.158 177.584 0.004 0.000 1.097 118 A CA -0.799 51.222 52.037 -0.027 0.000 0.811 118 A CB -0.242 18.748 19.000 -0.016 0.000 1.072 118 A HN 0.106 nan 8.150 nan 0.000 0.495 119 P HA 0.148 nan 4.420 nan 0.000 0.252 119 P C -0.115 177.211 177.300 0.045 0.000 1.218 119 P CA 0.670 63.795 63.100 0.042 0.000 0.807 119 P CB 0.585 32.325 31.700 0.065 0.000 1.072 120 E N -0.896 119.334 120.200 0.050 0.000 2.400 120 E HA 0.376 4.726 4.350 -0.000 0.000 0.285 120 E C -2.025 174.618 176.600 0.072 0.000 1.005 120 E CA -0.606 55.829 56.400 0.058 0.000 0.816 120 E CB 2.172 31.913 29.700 0.067 0.000 1.220 120 E HN -0.357 nan 8.360 nan 0.000 0.426 121 V N 5.338 125.293 119.914 0.069 0.000 2.443 121 V HA 0.473 4.593 4.120 -0.000 0.000 0.293 121 V C -0.225 175.919 176.094 0.084 0.000 1.021 121 V CA -0.502 61.848 62.300 0.084 0.000 0.848 121 V CB 0.957 32.818 31.823 0.062 0.000 0.998 121 V HN 0.556 nan 8.190 nan 0.000 0.424 122 L N 0.000 121.295 121.223 0.120 0.000 2.949 122 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 122 L CA 0.000 54.879 54.840 0.066 0.000 0.813 122 L CB 0.000 42.069 42.059 0.017 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502