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 3kiw_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 0.000 176.369 176.300 0.115 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.494 32.600 -0.177 0.000 1.302 2 I N 3.339 123.980 120.570 0.118 0.000 2.496 2 I HA 0.283 4.453 4.170 0.000 0.000 0.285 2 I C 0.309 176.513 176.117 0.146 0.000 1.080 2 I CA 0.482 61.849 61.300 0.112 0.000 1.404 2 I CB 0.904 38.944 38.000 0.067 0.000 1.403 2 I HN 0.738 nan 8.210 nan 0.000 0.539 3 Q N 9.150 129.023 119.800 0.121 0.000 2.484 3 Q HA 0.601 4.941 4.340 0.000 0.000 0.285 3 Q C -2.956 173.072 176.000 0.046 0.000 1.097 3 Q CA -1.962 53.884 55.803 0.072 0.000 0.802 3 Q CB 2.973 31.754 28.738 0.073 0.000 1.444 3 Q HN 0.297 nan 8.270 nan 0.000 0.429 4 P HA -0.037 nan 4.420 nan 0.000 0.267 4 P C -0.395 176.927 177.300 0.037 0.000 1.209 4 P CA 0.651 63.764 63.100 0.021 0.000 0.763 4 P CB 1.291 32.991 31.700 0.000 0.000 0.816 5 Q N -0.075 119.763 119.800 0.063 0.000 3.975 5 Q HA -0.090 4.250 4.340 0.000 0.000 0.203 5 Q C -0.294 175.789 176.000 0.137 0.000 0.690 5 Q CA 1.323 57.178 55.803 0.088 0.000 1.081 5 Q CB -2.263 26.505 28.738 0.051 0.000 0.743 5 Q HN 0.525 nan 8.270 nan 0.000 1.129 6 T N 1.331 115.959 114.554 0.123 0.000 2.901 6 T HA 0.323 4.674 4.350 0.000 0.000 0.301 6 T C -0.419 174.425 174.700 0.240 0.000 1.012 6 T CA 0.093 62.283 62.100 0.150 0.000 1.135 6 T CB 0.149 69.081 68.868 0.107 0.000 0.936 6 T HN 0.100 nan 8.240 nan 0.000 0.539 7 Y N 3.111 123.416 120.300 0.009 0.000 2.327 7 Y HA 0.375 4.925 4.550 0.000 0.000 0.336 7 Y C 0.046 175.946 175.900 0.000 0.000 1.035 7 Y CA -1.189 56.913 58.100 0.003 0.000 1.165 7 Y CB 0.559 39.021 38.460 0.002 0.000 1.181 7 Y HN 0.287 nan 8.280 nan 0.000 0.494 8 L N 3.458 124.687 121.223 0.010 0.000 2.334 8 L HA 0.342 4.682 4.340 0.000 0.000 0.273 8 L C -0.124 176.725 176.870 -0.035 0.000 1.013 8 L CA -1.119 53.715 54.840 -0.010 0.000 0.816 8 L CB 1.738 43.774 42.059 -0.039 0.000 1.278 8 L HN 0.514 nan 8.230 nan 0.000 0.431 9 E N 1.809 121.998 120.200 -0.018 0.000 2.089 9 E HA 0.221 4.571 4.350 0.000 0.000 0.284 9 E C -0.682 175.899 176.600 -0.032 0.000 1.023 9 E CA -0.320 56.068 56.400 -0.020 0.000 0.819 9 E CB 1.089 30.784 29.700 -0.008 0.000 1.076 9 E HN 0.321 nan 8.360 nan 0.000 0.396 10 V N 3.225 123.120 119.914 -0.031 0.000 2.508 10 V HA 0.583 4.703 4.120 0.000 0.000 0.281 10 V C 0.174 176.290 176.094 0.036 0.000 1.041 10 V CA 0.272 62.563 62.300 -0.015 0.000 1.016 10 V CB 0.897 32.708 31.823 -0.019 0.000 0.984 10 V HN 0.712 nan 8.190 nan 0.000 0.478 11 A N 5.096 127.945 122.820 0.048 0.000 3.264 11 A HA 0.650 4.970 4.320 0.000 0.000 0.299 11 A C -0.139 177.553 177.584 0.181 0.000 1.272 11 A CA -0.052 52.073 52.037 0.147 0.000 1.030 11 A CB -0.825 18.207 19.000 0.053 0.000 1.102 11 A HN 1.145 nan 8.150 nan 0.000 0.615 12 D N -2.236 118.306 120.400 0.236 0.000 2.643 12 D HA 0.147 4.787 4.640 0.000 0.000 0.283 12 D C -0.259 176.237 176.300 0.327 0.000 1.242 12 D CA -0.646 53.419 54.000 0.109 0.000 0.863 12 D CB -0.112 40.677 40.800 -0.017 0.000 1.382 12 D HN 0.016 nan 8.370 nan 0.000 0.444 13 N N -1.577 117.262 118.700 0.231 0.000 2.370 13 N HA -0.009 4.731 4.740 0.000 0.000 0.198 13 N C 1.034 176.609 175.510 0.108 0.000 1.156 13 N CA 0.447 53.647 53.050 0.250 0.000 0.839 13 N CB -0.424 38.197 38.487 0.225 0.000 0.989 13 N HN 0.528 nan 8.380 nan 0.000 0.468 14 T N -3.702 110.894 114.554 0.069 0.000 3.003 14 T HA -0.033 4.317 4.350 0.000 0.000 0.270 14 T C 1.638 176.355 174.700 0.029 0.000 1.153 14 T CA 0.877 62.997 62.100 0.033 0.000 1.089 14 T CB -0.861 68.017 68.868 0.016 0.000 0.838 14 T HN 0.533 nan 8.240 nan 0.000 0.562 15 G N 0.433 109.257 108.800 0.041 0.000 2.132 15 G HA2 0.079 4.039 3.960 0.000 0.000 0.234 15 G HA3 0.079 4.039 3.960 0.000 0.000 0.234 15 G C 0.068 174.971 174.900 0.005 0.000 0.989 15 G CA -0.193 44.920 45.100 0.022 0.000 0.676 15 G HN 1.275 nan 8.290 nan 0.000 0.522 16 A N -0.417 122.405 122.820 0.004 0.000 2.317 16 A HA 0.872 5.192 4.320 0.000 0.000 0.327 16 A C 1.135 178.706 177.584 -0.022 0.000 1.178 16 A CA -0.371 51.656 52.037 -0.017 0.000 0.817 16 A CB 0.926 19.910 19.000 -0.026 0.000 1.189 16 A HN 0.109 nan 8.150 nan 0.000 0.489 17 R N 0.671 121.149 120.500 -0.036 0.000 2.103 17 R HA 0.231 4.571 4.340 0.000 0.000 0.212 17 R C -0.148 176.120 176.300 -0.054 0.000 1.107 17 R CA 1.092 57.169 56.100 -0.039 0.000 1.025 17 R CB -0.082 30.199 30.300 -0.032 0.000 0.929 17 R HN 0.740 nan 8.270 nan 0.000 0.456 18 K N 0.438 120.783 120.400 -0.090 0.000 2.502 18 K HA 0.486 4.806 4.320 0.000 0.000 0.257 18 K C -0.793 175.643 176.600 -0.272 0.000 0.938 18 K CA -0.519 55.667 56.287 -0.168 0.000 0.819 18 K CB 2.920 35.320 32.500 -0.167 0.000 1.333 18 K HN -0.014 nan 8.250 nan 0.000 0.434 19 I N -1.382 118.987 120.570 -0.334 0.000 2.934 19 I HA 0.581 4.751 4.170 0.000 0.000 0.306 19 I C -1.079 174.779 176.117 -0.431 0.000 1.110 19 I CA -1.110 59.995 61.300 -0.325 0.000 1.019 19 I CB 2.342 40.243 38.000 -0.166 0.000 1.227 19 I HN 0.556 nan 8.210 nan 0.000 0.434 20 M N 4.534 123.942 119.600 -0.319 0.000 2.383 20 M HA 0.433 4.913 4.480 0.000 0.000 0.325 20 M C -0.989 175.288 176.300 -0.039 0.000 1.092 20 M CA -0.518 54.696 55.300 -0.144 0.000 0.961 20 M CB 1.792 34.390 32.600 -0.003 0.000 1.672 20 M HN 0.977 nan 8.290 nan 0.000 0.438 21 C N 5.978 125.287 119.300 0.014 0.000 2.629 21 C HA 0.225 4.685 4.460 0.000 0.000 0.410 21 C C 1.410 176.409 174.990 0.016 0.000 1.339 21 C CA -0.486 58.539 59.018 0.012 0.000 1.810 21 C CB -0.619 27.137 27.740 0.027 0.000 2.549 21 C HN 0.920 nan 8.230 nan 0.000 0.589 22 I N 3.639 124.212 120.570 0.004 0.000 3.081 22 I HA 0.254 4.424 4.170 0.000 0.000 0.274 22 I C 1.054 177.172 176.117 0.002 0.000 1.178 22 I CA 0.916 62.219 61.300 0.005 0.000 1.460 22 I CB -0.710 37.290 38.000 0.000 0.000 1.137 22 I HN 0.785 nan 8.210 nan 0.000 0.443 23 R N -0.350 120.151 120.500 0.000 0.000 2.644 23 R HA 0.360 4.700 4.340 0.000 0.000 0.257 23 R C -1.795 174.505 176.300 0.001 0.000 1.082 23 R CA -0.392 55.706 56.100 -0.003 0.000 0.927 23 R CB 1.829 32.127 30.300 -0.003 0.000 1.258 23 R HN -0.203 nan 8.270 nan 0.000 0.459 24 V N 6.171 126.085 119.914 -0.001 0.000 2.465 24 V HA 0.371 4.491 4.120 0.000 0.000 0.279 24 V C 0.022 176.122 176.094 0.010 0.000 1.045 24 V CA -0.413 61.892 62.300 0.009 0.000 0.938 24 V CB 1.211 33.042 31.823 0.013 0.000 0.986 24 V HN 0.836 nan 8.190 nan 0.000 0.467 25 L N 6.984 128.217 121.223 0.017 0.000 2.862 25 L HA 0.270 4.610 4.340 0.000 0.000 0.240 25 L C 1.170 178.056 176.870 0.027 0.000 1.283 25 L CA 0.103 54.956 54.840 0.021 0.000 1.117 25 L CB -0.729 41.346 42.059 0.027 0.000 1.444 25 L HN 0.732 nan 8.230 nan 0.000 0.456 26 K N -0.170 120.245 120.400 0.025 0.000 2.879 26 K HA 0.379 4.699 4.320 0.000 0.000 0.287 26 K C 1.246 177.858 176.600 0.020 0.000 0.988 26 K CA -0.038 56.267 56.287 0.029 0.000 1.528 26 K CB -0.098 32.424 32.500 0.036 0.000 2.046 26 K HN 0.174 nan 8.250 nan 0.000 0.785 27 G N 0.560 109.371 108.800 0.018 0.000 2.121 27 G HA2 -0.206 3.754 3.960 0.000 0.000 0.662 27 G HA3 -0.206 3.754 3.960 0.000 0.000 0.662 27 G C 0.589 175.493 174.900 0.006 0.000 1.317 27 G CA 0.799 45.906 45.100 0.012 0.000 1.197 27 G HN 0.542 nan 8.290 nan 0.000 0.642 28 S N -1.415 114.286 115.700 0.002 0.000 2.582 28 S HA 0.196 4.666 4.470 0.000 0.000 0.234 28 S C 0.525 175.120 174.600 -0.009 0.000 0.961 28 S CA 0.415 58.613 58.200 -0.002 0.000 0.953 28 S CB -0.285 62.914 63.200 -0.001 0.000 0.800 28 S HN 1.046 nan 8.310 nan 0.000 0.471 29 N N -0.340 118.353 118.700 -0.012 0.000 3.262 29 N HA 0.160 4.900 4.740 0.000 0.000 0.168 29 N C -0.370 175.119 175.510 -0.034 0.000 1.135 29 N CA -0.093 52.941 53.050 -0.026 0.000 2.492 29 N CB -0.599 37.874 38.487 -0.024 0.000 1.319 29 N HN 0.318 nan 8.380 nan 0.000 0.744 30 A N 0.850 123.657 122.820 -0.022 0.000 2.546 30 A HA 0.182 4.502 4.320 0.000 0.000 0.243 30 A C 1.179 178.717 177.584 -0.078 0.000 1.063 30 A CA 0.101 52.128 52.037 -0.015 0.000 0.757 30 A CB 0.405 19.412 19.000 0.012 0.000 0.991 30 A HN 0.422 nan 8.150 nan 0.000 0.503 31 K N 0.765 121.091 120.400 -0.124 0.000 2.031 31 K HA 0.012 4.332 4.320 0.000 0.000 0.205 31 K C -0.475 175.747 176.600 -0.630 0.000 1.049 31 K CA 1.339 57.361 56.287 -0.442 0.000 0.939 31 K CB -0.088 32.054 32.500 -0.598 0.000 0.717 31 K HN 0.799 nan 8.250 nan 0.000 0.438 32 Y N -1.363 118.946 120.300 0.014 0.000 2.669 32 Y HA 0.626 5.176 4.550 0.000 0.000 0.335 32 Y C -0.789 175.119 175.900 0.014 0.000 1.116 32 Y CA -1.829 56.280 58.100 0.014 0.000 1.081 32 Y CB 1.410 39.880 38.460 0.015 0.000 1.297 32 Y HN -0.198 nan 8.280 nan 0.000 0.484 33 A N 0.393 123.329 122.820 0.194 0.000 2.398 33 A HA 0.709 5.029 4.320 0.000 0.000 0.301 33 A C -0.561 177.071 177.584 0.080 0.000 1.041 33 A CA -0.481 51.619 52.037 0.105 0.000 0.711 33 A CB 1.727 20.764 19.000 0.062 0.000 1.240 33 A HN 0.733 nan 8.150 nan 0.000 0.420 34 T N 0.244 114.832 114.554 0.057 0.000 2.804 34 T HA 0.558 4.908 4.350 0.000 0.000 0.272 34 T C -0.106 174.603 174.700 0.016 0.000 0.986 34 T CA -0.187 61.936 62.100 0.037 0.000 0.999 34 T CB 0.685 69.575 68.868 0.037 0.000 1.307 34 T HN 1.073 nan 8.240 nan 0.000 0.586 35 V N 1.735 121.660 119.914 0.018 0.000 2.681 35 V HA 0.368 4.488 4.120 0.000 0.000 0.306 35 V C 1.894 177.981 176.094 -0.012 0.000 1.077 35 V CA 0.883 63.179 62.300 -0.007 0.000 1.224 35 V CB -0.398 31.446 31.823 0.034 0.000 0.879 35 V HN 1.363 nan 8.190 nan 0.000 0.494 36 G N 2.695 111.443 108.800 -0.085 0.000 2.176 36 G HA2 -0.187 3.773 3.960 0.000 0.000 0.253 36 G HA3 -0.187 3.773 3.960 0.000 0.000 0.253 36 G C -0.089 174.802 174.900 -0.016 0.000 0.979 36 G CA 0.135 45.197 45.100 -0.064 0.000 0.641 36 G HN 0.716 nan 8.290 nan 0.000 0.530 37 D N 0.245 120.623 120.400 -0.037 0.000 2.225 37 D HA 0.531 5.171 4.640 0.000 0.000 0.249 37 D C 0.597 176.878 176.300 -0.030 0.000 1.052 37 D CA -0.148 53.857 54.000 0.010 0.000 0.909 37 D CB 2.157 42.972 40.800 0.026 0.000 1.186 37 D HN 0.120 nan 8.370 nan 0.000 0.431 38 V N 2.582 122.512 119.914 0.026 0.000 2.617 38 V HA 0.560 4.680 4.120 0.000 0.000 0.298 38 V C 0.548 176.648 176.094 0.010 0.000 1.048 38 V CA -0.577 61.733 62.300 0.018 0.000 0.964 38 V CB 1.304 33.175 31.823 0.081 0.000 1.004 38 V HN 0.445 nan 8.190 nan 0.000 0.466 39 I N 0.765 121.332 120.570 -0.004 0.000 3.004 39 I HA 0.760 4.930 4.170 0.000 0.000 0.305 39 I C -1.064 175.050 176.117 -0.005 0.000 1.312 39 I CA -0.983 60.316 61.300 -0.002 0.000 0.992 39 I CB 2.239 40.235 38.000 -0.007 0.000 1.282 39 I HN 0.275 nan 8.210 nan 0.000 0.449 40 V N 2.720 122.632 119.914 -0.003 0.000 2.716 40 V HA 0.956 5.076 4.120 0.000 0.000 0.304 40 V C 0.344 176.431 176.094 -0.013 0.000 1.053 40 V CA 0.200 62.497 62.300 -0.006 0.000 0.984 40 V CB 1.409 33.231 31.823 -0.002 0.000 1.021 40 V HN 1.097 nan 8.190 nan 0.000 0.467 41 A N 2.362 125.170 122.820 -0.019 0.000 2.599 41 A HA 0.696 5.016 4.320 0.000 0.000 0.294 41 A C -0.685 176.877 177.584 -0.037 0.000 1.055 41 A CA -0.238 51.781 52.037 -0.030 0.000 0.683 41 A CB 1.664 20.637 19.000 -0.046 0.000 1.278 41 A HN 0.835 nan 8.150 nan 0.000 0.412 42 S N 0.150 115.823 115.700 -0.044 0.000 2.578 42 S HA 0.597 5.067 4.470 0.000 0.000 0.283 42 S C -0.341 174.210 174.600 -0.081 0.000 1.195 42 S CA -0.386 57.787 58.200 -0.045 0.000 1.050 42 S CB 0.970 64.154 63.200 -0.027 0.000 1.012 42 S HN 1.297 nan 8.310 nan 0.000 0.511 43 V N 6.419 126.292 119.914 -0.068 0.000 2.389 43 V HA 0.269 4.390 4.120 0.000 0.000 0.264 43 V C 1.050 177.089 176.094 -0.092 0.000 1.049 43 V CA -0.350 61.898 62.300 -0.087 0.000 0.932 43 V CB 0.912 32.702 31.823 -0.056 0.000 1.011 43 V HN 0.867 nan 8.190 nan 0.000 0.475 44 K N 3.454 123.759 120.400 -0.158 0.000 2.166 44 K HA 0.095 4.415 4.320 0.000 0.000 0.201 44 K C 0.666 177.236 176.600 -0.050 0.000 1.052 44 K CA 0.775 56.996 56.287 -0.110 0.000 0.969 44 K CB 0.416 32.787 32.500 -0.214 0.000 0.761 44 K HN 0.934 nan 8.250 nan 0.000 0.459 45 E N -0.620 119.538 120.200 -0.070 0.000 2.321 45 E HA 0.653 5.003 4.350 0.000 0.000 0.278 45 E C -1.500 175.079 176.600 -0.035 0.000 0.902 45 E CA -0.884 55.499 56.400 -0.028 0.000 0.758 45 E CB 2.172 31.873 29.700 0.003 0.000 1.213 45 E HN -0.041 nan 8.360 nan 0.000 0.426 46 A N 3.191 125.997 122.820 -0.022 0.000 2.532 46 A HA 0.683 5.003 4.320 0.000 0.000 0.290 46 A C -1.199 176.376 177.584 -0.014 0.000 1.143 46 A CA -0.951 51.073 52.037 -0.021 0.000 0.728 46 A CB 1.351 20.340 19.000 -0.019 0.000 1.317 46 A HN 0.750 nan 8.150 nan 0.000 0.414 47 I N 1.008 121.570 120.570 -0.014 0.000 2.499 47 I HA 0.366 4.536 4.170 0.000 0.000 0.296 47 I C -1.463 174.650 176.117 -0.007 0.000 0.992 47 I CA -1.935 59.357 61.300 -0.012 0.000 1.297 47 I CB 1.627 39.617 38.000 -0.016 0.000 1.410 47 I HN 0.573 nan 8.210 nan 0.000 0.507 48 P HA -0.235 nan 4.420 nan 0.000 0.234 48 P C -0.666 176.633 177.300 -0.001 0.000 0.905 48 P CA 1.194 64.292 63.100 -0.003 0.000 1.088 48 P CB -0.017 31.681 31.700 -0.003 0.000 0.681 49 R N 0.547 121.047 120.500 0.000 0.000 2.679 49 R HA 0.527 4.867 4.340 0.000 0.000 0.268 49 R C 0.665 176.967 176.300 0.004 0.000 1.044 49 R CA 0.615 56.716 56.100 0.002 0.000 1.105 49 R CB -1.153 29.149 30.300 0.003 0.000 0.989 49 R HN 0.689 nan 8.270 nan 0.000 0.447 50 G N -1.300 107.503 108.800 0.005 0.000 2.361 50 G HA2 0.342 4.302 3.960 0.000 0.000 0.299 50 G HA3 0.342 4.302 3.960 0.000 0.000 0.299 50 G C 0.028 174.931 174.900 0.005 0.000 1.544 50 G CA -0.287 44.817 45.100 0.007 0.000 0.860 50 G HN 0.467 nan 8.290 nan 0.000 0.610 51 A N -0.556 122.268 122.820 0.007 0.000 1.902 51 A HA 0.352 4.672 4.320 0.000 0.000 0.217 51 A C 1.297 178.881 177.584 0.001 0.000 1.181 51 A CA 2.111 54.151 52.037 0.004 0.000 0.623 51 A CB -0.425 18.578 19.000 0.005 0.000 0.818 51 A HN 1.439 nan 8.150 nan 0.000 0.443 52 V N 1.036 120.950 119.914 -0.000 0.000 2.539 52 V HA 0.405 4.525 4.120 0.000 0.000 0.292 52 V C -0.216 175.874 176.094 -0.007 0.000 1.045 52 V CA -0.699 61.598 62.300 -0.006 0.000 0.945 52 V CB 1.441 33.259 31.823 -0.009 0.000 0.993 52 V HN 0.317 nan 8.190 nan 0.000 0.464 53 K N 1.919 122.313 120.400 -0.010 0.000 2.395 53 K HA 0.500 4.820 4.320 0.000 0.000 0.247 53 K C -0.357 176.234 176.600 -0.015 0.000 0.973 53 K CA -0.865 55.416 56.287 -0.010 0.000 0.828 53 K CB 1.859 34.355 32.500 -0.006 0.000 1.272 53 K HN 0.689 nan 8.250 nan 0.000 0.439 54 E N -0.054 120.137 120.200 -0.014 0.000 2.442 54 E HA 0.111 4.461 4.350 0.000 0.000 0.262 54 E C 0.741 177.333 176.600 -0.013 0.000 1.004 54 E CA 1.166 57.556 56.400 -0.016 0.000 0.928 54 E CB 0.150 29.845 29.700 -0.009 0.000 0.937 54 E HN 0.826 nan 8.360 nan 0.000 0.446 55 G N 3.159 111.949 108.800 -0.016 0.000 2.241 55 G HA2 -0.235 3.725 3.960 0.000 0.000 0.244 55 G HA3 -0.235 3.725 3.960 0.000 0.000 0.244 55 G C -0.219 174.674 174.900 -0.012 0.000 0.998 55 G CA 0.063 45.157 45.100 -0.011 0.000 0.621 55 G HN 0.587 nan 8.290 nan 0.000 0.519 56 D N 0.947 121.338 120.400 -0.015 0.000 2.425 56 D HA 0.424 5.064 4.640 0.000 0.000 0.247 56 D C 0.638 176.928 176.300 -0.017 0.000 1.147 56 D CA -0.051 53.941 54.000 -0.013 0.000 0.879 56 D CB 1.724 42.516 40.800 -0.013 0.000 1.179 56 D HN 0.185 nan 8.370 nan 0.000 0.456 57 V N 3.111 123.017 119.914 -0.012 0.000 2.488 57 V HA 0.303 4.423 4.120 0.000 0.000 0.277 57 V C 0.647 176.733 176.094 -0.013 0.000 1.046 57 V CA -0.265 62.028 62.300 -0.013 0.000 0.986 57 V CB 1.063 32.882 31.823 -0.007 0.000 0.989 57 V HN 0.438 nan 8.190 nan 0.000 0.475 58 V N 3.249 123.153 119.914 -0.017 0.000 3.167 58 V HA 0.736 4.856 4.120 0.000 0.000 0.310 58 V C -0.782 175.304 176.094 -0.013 0.000 1.207 58 V CA -1.177 61.114 62.300 -0.014 0.000 1.059 58 V CB 2.468 34.279 31.823 -0.020 0.000 1.079 58 V HN 0.710 nan 8.190 nan 0.000 0.446 59 K N 1.000 121.395 120.400 -0.008 0.000 2.221 59 K HA 0.906 5.226 4.320 0.000 0.000 0.258 59 K C -0.660 175.932 176.600 -0.012 0.000 0.944 59 K CA -0.232 56.053 56.287 -0.004 0.000 0.823 59 K CB 2.005 34.512 32.500 0.012 0.000 1.113 59 K HN 1.271 nan 8.250 nan 0.000 0.431 60 A N 1.490 124.294 122.820 -0.026 0.000 2.606 60 A HA 0.562 4.882 4.320 0.000 0.000 0.293 60 A C -1.690 175.840 177.584 -0.091 0.000 1.082 60 A CA -0.697 51.307 52.037 -0.054 0.000 0.685 60 A CB 1.771 20.735 19.000 -0.060 0.000 1.284 60 A HN 0.442 nan 8.150 nan 0.000 0.408 61 V N 1.656 121.466 119.914 -0.173 0.000 2.547 61 V HA 0.636 4.756 4.120 0.000 0.000 0.299 61 V C -0.256 175.684 176.094 -0.257 0.000 1.040 61 V CA -0.456 61.662 62.300 -0.304 0.000 0.913 61 V CB 1.633 33.018 31.823 -0.730 0.000 0.992 61 V HN 0.885 nan 8.190 nan 0.000 0.449 62 V N 6.602 126.389 119.914 -0.211 0.000 2.686 62 V HA 0.254 4.374 4.120 0.000 0.000 0.295 62 V C 0.847 176.828 176.094 -0.189 0.000 1.055 62 V CA 0.665 62.873 62.300 -0.153 0.000 1.050 62 V CB 1.219 32.989 31.823 -0.088 0.000 0.984 62 V HN 1.080 nan 8.190 nan 0.000 0.482 63 V N 1.372 121.180 119.914 -0.176 0.000 3.261 63 V HA 0.584 4.704 4.120 0.000 0.000 0.330 63 V C 0.161 176.081 176.094 -0.290 0.000 1.461 63 V CA -0.259 61.921 62.300 -0.200 0.000 1.127 63 V CB -0.268 31.435 31.823 -0.201 0.000 1.044 63 V HN 0.854 nan 8.190 nan 0.000 0.499 64 R N 1.075 121.426 120.500 -0.249 0.000 3.958 64 R HA 0.398 4.738 4.340 0.000 0.000 0.304 64 R C -0.514 175.739 176.300 -0.079 0.000 1.016 64 R CA 0.634 56.510 56.100 -0.373 0.000 1.222 64 R CB 1.484 31.406 30.300 -0.630 0.000 1.304 64 R HN 0.628 nan 8.270 nan 0.000 0.462 65 T N -1.548 113.067 114.554 0.103 0.000 2.936 65 T HA 0.369 4.719 4.350 0.000 0.000 0.282 65 T C 0.775 175.572 174.700 0.162 0.000 1.003 65 T CA -0.840 61.321 62.100 0.102 0.000 1.005 65 T CB 2.361 71.279 68.868 0.084 0.000 1.097 65 T HN 0.507 nan 8.240 nan 0.000 0.532 66 K N -0.521 119.939 120.400 0.101 0.000 2.352 66 K HA 0.195 4.515 4.320 0.000 0.000 0.194 66 K C 0.507 177.142 176.600 0.058 0.000 1.038 66 K CA -0.062 56.281 56.287 0.094 0.000 1.023 66 K CB 0.190 32.730 32.500 0.065 0.000 0.840 66 K HN 0.472 nan 8.250 nan 0.000 0.519 67 K N 3.072 123.496 120.400 0.040 0.000 2.285 67 K HA -0.007 4.313 4.320 0.000 0.000 0.286 67 K C -0.585 176.021 176.600 0.011 0.000 1.072 67 K CA -0.485 55.805 56.287 0.006 0.000 0.913 67 K CB 0.643 33.128 32.500 -0.025 0.000 1.067 67 K HN 0.064 nan 8.250 nan 0.000 0.479 68 E N 3.886 124.081 120.200 -0.008 0.000 2.604 68 E HA -0.143 4.207 4.350 0.000 0.000 0.267 68 E C -0.524 176.068 176.600 -0.013 0.000 0.970 68 E CA 0.418 56.803 56.400 -0.024 0.000 0.956 68 E CB 0.171 29.847 29.700 -0.040 0.000 0.939 68 E HN 0.395 nan 8.360 nan 0.000 0.465 69 I N 2.250 122.814 120.570 -0.009 0.000 2.437 69 I HA 0.208 4.378 4.170 0.000 0.000 0.298 69 I C 0.658 176.770 176.117 -0.009 0.000 0.984 69 I CA -0.479 60.825 61.300 0.005 0.000 1.214 69 I CB 1.319 39.340 38.000 0.035 0.000 1.365 69 I HN 0.354 nan 8.210 nan 0.000 0.469 70 K N 5.827 126.224 120.400 -0.005 0.000 2.130 70 K HA 0.597 4.917 4.320 0.000 0.000 0.268 70 K C -0.594 176.007 176.600 0.000 0.000 0.983 70 K CA -0.875 55.407 56.287 -0.008 0.000 0.893 70 K CB 1.269 33.764 32.500 -0.009 0.000 1.066 70 K HN 0.353 nan 8.250 nan 0.000 0.450 71 R N 2.577 123.075 120.500 -0.002 0.000 2.562 71 R HA 0.200 4.540 4.340 0.000 0.000 0.298 71 R C -1.872 174.429 176.300 0.002 0.000 0.961 71 R CA -2.040 54.062 56.100 0.003 0.000 0.881 71 R CB 1.247 31.547 30.300 0.001 0.000 1.159 71 R HN 0.469 nan 8.270 nan 0.000 0.450 72 P HA -0.221 nan 4.420 nan 0.000 0.217 72 P C 0.536 177.837 177.300 0.001 0.000 1.148 72 P CA 1.538 64.641 63.100 0.004 0.000 0.828 72 P CB 0.131 31.835 31.700 0.007 0.000 0.783 73 D N -1.008 119.392 120.400 0.001 0.000 2.403 73 D HA -0.006 4.634 4.640 0.000 0.000 0.227 73 D C 1.456 177.754 176.300 -0.004 0.000 0.995 73 D CA 1.201 55.201 54.000 -0.001 0.000 0.928 73 D CB -0.867 39.932 40.800 -0.000 0.000 0.887 73 D HN 0.308 nan 8.370 nan 0.000 0.529 74 G N -0.642 108.155 108.800 -0.005 0.000 2.175 74 G HA2 -0.288 3.672 3.960 0.000 0.000 0.244 74 G HA3 -0.288 3.672 3.960 0.000 0.000 0.244 74 G C 0.453 175.345 174.900 -0.012 0.000 0.982 74 G CA 0.418 45.514 45.100 -0.008 0.000 0.641 74 G HN 0.898 nan 8.290 nan 0.000 0.527 75 S N -0.353 115.339 115.700 -0.014 0.000 2.713 75 S HA 0.923 5.393 4.470 0.000 0.000 0.277 75 S C 0.106 174.690 174.600 -0.027 0.000 1.168 75 S CA 0.576 58.763 58.200 -0.021 0.000 0.994 75 S CB 2.329 65.516 63.200 -0.022 0.000 1.054 75 S HN 2.039 nan 8.310 nan 0.000 0.555 76 A N 0.047 122.843 122.820 -0.040 0.000 2.520 76 A HA 0.733 5.053 4.320 0.000 0.000 0.298 76 A C -1.334 176.198 177.584 -0.086 0.000 1.051 76 A CA -0.619 51.388 52.037 -0.051 0.000 0.690 76 A CB 1.176 20.148 19.000 -0.046 0.000 1.281 76 A HN 0.966 nan 8.150 nan 0.000 0.402 77 I N 1.046 121.552 120.570 -0.107 0.000 2.436 77 I HA 0.748 4.918 4.170 0.000 0.000 0.289 77 I C -0.257 175.702 176.117 -0.264 0.000 1.010 77 I CA -0.475 60.696 61.300 -0.215 0.000 1.098 77 I CB 1.468 39.346 38.000 -0.204 0.000 1.266 77 I HN 0.726 nan 8.210 nan 0.000 0.434 78 R N 6.192 126.465 120.500 -0.378 0.000 2.628 78 R HA 0.648 4.988 4.340 0.000 0.000 0.288 78 R C -1.880 174.174 176.300 -0.411 0.000 0.980 78 R CA -0.429 55.506 56.100 -0.275 0.000 0.891 78 R CB 1.147 31.372 30.300 -0.126 0.000 1.188 78 R HN 0.499 nan 8.270 nan 0.000 0.450 79 F N 0.962 120.911 119.950 -0.001 0.000 2.557 79 F HA 0.306 4.833 4.527 0.000 0.000 0.336 79 F C 0.955 176.757 175.800 0.004 0.000 1.058 79 F CA -0.694 57.307 58.000 0.003 0.000 0.988 79 F CB 1.504 40.507 39.000 0.004 0.000 1.275 79 F HN 0.558 nan 8.300 nan 0.000 0.488 80 D N -0.209 120.337 120.400 0.244 0.000 2.363 80 D HA 0.068 4.708 4.640 0.000 0.000 0.226 80 D C -0.524 175.836 176.300 0.101 0.000 1.020 80 D CA 0.935 55.012 54.000 0.128 0.000 0.892 80 D CB -0.249 40.611 40.800 0.099 0.000 0.900 80 D HN 0.600 nan 8.370 nan 0.000 0.531 81 D N -2.339 118.129 120.400 0.113 0.000 2.768 81 D HA 0.216 4.856 4.640 0.000 0.000 0.327 81 D C -1.263 175.065 176.300 0.047 0.000 1.302 81 D CA -0.902 53.136 54.000 0.063 0.000 0.897 81 D CB 0.266 41.088 40.800 0.036 0.000 1.420 81 D HN -0.272 nan 8.370 nan 0.000 0.494 82 N N -0.811 117.905 118.700 0.026 0.000 2.476 82 N HA 0.681 5.421 4.740 0.000 0.000 0.257 82 N C -1.219 174.274 175.510 -0.028 0.000 0.970 82 N CA -0.585 52.469 53.050 0.007 0.000 0.938 82 N CB 1.949 40.455 38.487 0.031 0.000 1.144 82 N HN 0.655 nan 8.380 nan 0.000 0.500 83 A N 1.426 124.197 122.820 -0.081 0.000 2.354 83 A HA 0.961 5.281 4.320 0.000 0.000 0.321 83 A C -0.733 176.789 177.584 -0.104 0.000 1.125 83 A CA -0.533 51.447 52.037 -0.096 0.000 0.799 83 A CB 1.261 20.176 19.000 -0.141 0.000 1.293 83 A HN 0.640 nan 8.150 nan 0.000 0.452 84 A N -0.441 122.325 122.820 -0.091 0.000 2.567 84 A HA 0.817 5.137 4.320 0.000 0.000 0.289 84 A C -1.565 175.963 177.584 -0.093 0.000 1.177 84 A CA -0.522 51.454 52.037 -0.103 0.000 0.694 84 A CB 1.199 20.148 19.000 -0.085 0.000 1.292 84 A HN 1.701 nan 8.150 nan 0.000 0.425 85 V N 1.128 120.978 119.914 -0.106 0.000 2.668 85 V HA 0.393 4.513 4.120 0.000 0.000 0.304 85 V C -0.875 175.176 176.094 -0.071 0.000 1.071 85 V CA -0.401 61.848 62.300 -0.084 0.000 0.894 85 V CB 1.621 33.380 31.823 -0.106 0.000 1.008 85 V HN 0.719 nan 8.190 nan 0.000 0.425 86 I N 6.857 127.402 120.570 -0.042 0.000 2.529 86 I HA 0.436 4.606 4.170 0.000 0.000 0.284 86 I C 0.190 176.298 176.117 -0.015 0.000 1.082 86 I CA 0.040 61.322 61.300 -0.029 0.000 1.406 86 I CB 0.729 38.717 38.000 -0.020 0.000 1.405 86 I HN 0.552 nan 8.210 nan 0.000 0.548 87 I N 2.740 123.310 120.570 -0.001 0.000 3.239 87 I HA 0.574 4.744 4.170 0.000 0.000 0.314 87 I C -0.968 175.163 176.117 0.024 0.000 1.126 87 I CA -1.042 60.273 61.300 0.025 0.000 0.973 87 I CB 2.104 40.141 38.000 0.062 0.000 1.252 87 I HN 0.567 nan 8.210 nan 0.000 0.463 88 N N 1.088 119.807 118.700 0.031 0.000 2.518 88 N HA 0.225 4.965 4.740 0.000 0.000 0.284 88 N C -0.140 175.387 175.510 0.028 0.000 1.230 88 N CA -0.584 52.479 53.050 0.022 0.000 0.941 88 N CB 0.729 39.226 38.487 0.016 0.000 1.219 88 N HN 0.692 nan 8.380 nan 0.000 0.560 89 N N -0.357 118.355 118.700 0.020 0.000 2.417 89 N HA -0.154 4.587 4.740 0.000 0.000 0.187 89 N C 0.745 176.268 175.510 0.021 0.000 1.027 89 N CA 1.287 54.349 53.050 0.020 0.000 0.891 89 N CB -0.077 38.418 38.487 0.012 0.000 0.956 89 N HN 0.515 nan 8.380 nan 0.000 0.442 90 Q N -0.434 119.377 119.800 0.019 0.000 2.424 90 Q HA 0.239 4.580 4.340 0.000 0.000 0.204 90 Q C 0.273 176.285 176.000 0.020 0.000 0.933 90 Q CA 0.111 55.920 55.803 0.011 0.000 0.929 90 Q CB 0.399 29.140 28.738 0.004 0.000 1.037 90 Q HN 0.158 nan 8.270 nan 0.000 0.511 91 L N -0.363 120.890 121.223 0.051 0.000 4.696 91 L HA -0.195 4.145 4.340 0.000 0.000 0.398 91 L C -0.810 176.137 176.870 0.128 0.000 0.971 91 L CA 0.558 55.465 54.840 0.111 0.000 1.427 91 L CB -2.113 40.008 42.059 0.103 0.000 1.965 91 L HN 0.346 nan 8.230 nan 0.000 0.593 92 E N 2.947 123.188 120.200 0.069 0.000 2.249 92 E HA 0.325 4.675 4.350 0.000 0.000 0.280 92 E C -1.899 174.734 176.600 0.055 0.000 1.016 92 E CA -1.843 54.593 56.400 0.060 0.000 0.830 92 E CB 0.784 30.500 29.700 0.026 0.000 1.081 92 E HN 0.088 nan 8.360 nan 0.000 0.395 93 P HA -0.079 nan 4.420 nan 0.000 0.263 93 P C 0.119 177.423 177.300 0.007 0.000 1.195 93 P CA 0.171 63.284 63.100 0.023 0.000 0.762 93 P CB 0.738 32.443 31.700 0.008 0.000 0.799 94 R N 2.509 123.011 120.500 0.003 0.000 2.148 94 R HA -0.004 4.336 4.340 0.000 0.000 0.227 94 R C 1.553 177.850 176.300 -0.005 0.000 1.103 94 R CA 0.724 56.824 56.100 0.001 0.000 0.983 94 R CB -0.641 29.660 30.300 0.001 0.000 0.874 94 R HN 0.564 nan 8.270 nan 0.000 0.451 95 G N -0.045 108.747 108.800 -0.014 0.000 2.631 95 G HA2 0.035 3.995 3.960 0.000 0.000 0.271 95 G HA3 0.035 3.995 3.960 0.000 0.000 0.271 95 G C 0.748 175.626 174.900 -0.036 0.000 1.302 95 G CA 0.473 45.559 45.100 -0.024 0.000 1.002 95 G HN 0.266 nan 8.290 nan 0.000 0.519 96 T N -3.683 110.839 114.554 -0.053 0.000 3.016 96 T HA 0.386 4.736 4.350 0.000 0.000 0.271 96 T C 0.788 175.429 174.700 -0.099 0.000 0.968 96 T CA -0.125 61.943 62.100 -0.054 0.000 0.891 96 T CB 0.290 69.140 68.868 -0.030 0.000 1.149 96 T HN 0.457 nan 8.240 nan 0.000 0.524 97 R N 0.127 120.523 120.500 -0.174 0.000 2.766 97 R HA 0.679 5.019 4.340 0.000 0.000 0.270 97 R C -1.820 174.210 176.300 -0.451 0.000 1.035 97 R CA -0.651 55.266 56.100 -0.306 0.000 0.911 97 R CB 1.968 32.028 30.300 -0.400 0.000 1.243 97 R HN 0.237 nan 8.270 nan 0.000 0.460 98 V N -0.603 118.977 119.914 -0.556 0.000 2.888 98 V HA 0.722 4.842 4.120 0.000 0.000 0.309 98 V C -1.562 174.167 176.094 -0.608 0.000 1.114 98 V CA -0.757 61.237 62.300 -0.510 0.000 0.940 98 V CB 1.916 33.605 31.823 -0.223 0.000 1.021 98 V HN 0.555 nan 8.190 nan 0.000 0.426 99 F N 3.249 123.178 119.950 -0.035 0.000 2.470 99 F HA 0.985 5.512 4.527 0.000 0.000 0.329 99 F C 1.060 176.834 175.800 -0.044 0.000 1.072 99 F CA 0.269 58.250 58.000 -0.031 0.000 0.989 99 F CB 1.654 40.637 39.000 -0.028 0.000 1.193 99 F HN 1.304 nan 8.300 nan 0.000 0.481 100 G N 1.918 110.814 108.800 0.161 0.000 2.880 100 G HA2 -0.104 3.856 3.960 0.000 0.000 0.617 100 G HA3 -0.104 3.856 3.960 0.000 0.000 0.617 100 G C -2.995 171.916 174.900 0.018 0.000 1.493 100 G CA -1.251 43.893 45.100 0.072 0.000 0.916 100 G HN 0.546 nan 8.290 nan 0.000 0.553 101 P HA 0.564 nan 4.420 nan 0.000 0.274 101 P C 0.265 177.507 177.300 -0.096 0.000 1.256 101 P CA 0.412 63.533 63.100 0.034 0.000 0.795 101 P CB 1.429 33.241 31.700 0.187 0.000 1.038 102 V N -3.867 116.035 119.914 -0.020 0.000 3.167 102 V HA 0.911 5.031 4.120 0.000 0.000 0.310 102 V C -0.872 175.289 176.094 0.112 0.000 1.207 102 V CA -1.497 60.757 62.300 -0.077 0.000 1.059 102 V CB 1.245 33.034 31.823 -0.058 0.000 1.079 102 V HN 0.685 nan 8.190 nan 0.000 0.446 103 A N 1.209 124.094 122.820 0.108 0.000 2.288 103 A HA 0.619 4.939 4.320 0.000 0.000 0.320 103 A C 1.073 178.721 177.584 0.106 0.000 1.217 103 A CA -0.400 51.751 52.037 0.190 0.000 0.840 103 A CB 0.772 19.913 19.000 0.235 0.000 1.179 103 A HN 1.107 nan 8.150 nan 0.000 0.504 104 R N 1.458 122.015 120.500 0.095 0.000 2.332 104 R HA -0.197 4.143 4.340 0.000 0.000 0.239 104 R C 0.213 176.558 176.300 0.074 0.000 1.160 104 R CA 1.717 57.861 56.100 0.072 0.000 1.020 104 R CB -0.258 30.076 30.300 0.057 0.000 0.859 104 R HN 0.641 nan 8.270 nan 0.000 0.478 105 E N 1.511 121.758 120.200 0.079 0.000 2.219 105 E HA -0.125 4.225 4.350 0.000 0.000 0.198 105 E C 1.863 178.523 176.600 0.101 0.000 0.998 105 E CA 1.052 57.499 56.400 0.078 0.000 0.818 105 E CB -0.234 29.510 29.700 0.075 0.000 0.741 105 E HN 0.430 nan 8.360 nan 0.000 0.477 106 L N -0.192 121.093 121.223 0.104 0.000 2.131 106 L HA -0.141 4.199 4.340 0.000 0.000 0.210 106 L C 2.549 179.545 176.870 0.210 0.000 1.092 106 L CA 1.072 56.014 54.840 0.171 0.000 0.759 106 L CB -0.289 41.833 42.059 0.105 0.000 0.903 106 L HN 0.084 nan 8.230 nan 0.000 0.435 107 R N 0.615 121.188 120.500 0.121 0.000 2.061 107 R HA -0.156 4.185 4.340 0.000 0.000 0.230 107 R C 2.282 178.619 176.300 0.062 0.000 1.140 107 R CA 1.620 57.770 56.100 0.084 0.000 0.940 107 R CB -0.162 30.171 30.300 0.055 0.000 0.839 107 R HN 0.407 nan 8.270 nan 0.000 0.429 108 E N 0.547 120.782 120.200 0.059 0.000 2.267 108 E HA -0.217 4.133 4.350 0.000 0.000 0.197 108 E C 1.244 177.870 176.600 0.043 0.000 0.998 108 E CA 1.017 57.442 56.400 0.041 0.000 0.830 108 E CB -0.079 29.646 29.700 0.041 0.000 0.751 108 E HN 0.217 nan 8.360 nan 0.000 0.491 109 K N 0.122 120.576 120.400 0.091 0.000 2.305 109 K HA 0.038 4.358 4.320 0.000 0.000 0.199 109 K C 1.180 177.745 176.600 -0.060 0.000 1.047 109 K CA 0.895 57.247 56.287 0.108 0.000 0.976 109 K CB 0.285 32.973 32.500 0.314 0.000 0.765 109 K HN 0.386 nan 8.250 nan 0.000 0.474 110 G N 1.361 110.127 108.800 -0.057 0.000 2.207 110 G HA2 -0.205 3.755 3.960 0.000 0.000 0.216 110 G HA3 -0.205 3.755 3.960 0.000 0.000 0.216 110 G C -0.178 174.492 174.900 -0.384 0.000 1.053 110 G CA -0.472 44.503 45.100 -0.209 0.000 0.764 110 G HN 0.187 nan 8.290 nan 0.000 0.495 111 F N 0.969 120.915 119.950 -0.006 0.000 2.883 111 F HA 0.412 4.939 4.527 0.000 0.000 0.312 111 F C 2.135 177.926 175.800 -0.014 0.000 1.246 111 F CA -0.890 57.103 58.000 -0.011 0.000 1.238 111 F CB 0.266 39.259 39.000 -0.013 0.000 1.195 111 F HN 0.049 nan 8.300 nan 0.000 0.526 112 M N -0.188 119.446 119.600 0.058 0.000 2.151 112 M HA -0.299 4.181 4.480 0.000 0.000 0.256 112 M C 2.464 178.788 176.300 0.042 0.000 1.072 112 M CA 1.792 57.115 55.300 0.038 0.000 1.090 112 M CB -1.021 31.579 32.600 -0.000 0.000 1.294 112 M HN 0.215 nan 8.290 nan 0.000 0.415 113 K N 0.413 120.835 120.400 0.036 0.000 2.089 113 K HA -0.171 4.149 4.320 0.000 0.000 0.210 113 K C 1.656 178.269 176.600 0.023 0.000 1.048 113 K CA 1.592 57.893 56.287 0.022 0.000 0.926 113 K CB -0.358 32.155 32.500 0.021 0.000 0.714 113 K HN 0.221 nan 8.250 nan 0.000 0.448 114 I N -0.303 120.301 120.570 0.057 0.000 2.202 114 I HA -0.224 3.946 4.170 0.000 0.000 0.242 114 I C 2.091 178.217 176.117 0.015 0.000 1.091 114 I CA 0.857 62.174 61.300 0.028 0.000 1.368 114 I CB -0.609 37.419 38.000 0.047 0.000 1.058 114 I HN -0.078 nan 8.210 nan 0.000 0.410 115 V N 0.943 120.886 119.914 0.048 0.000 2.231 115 V HA -0.337 3.783 4.120 0.000 0.000 0.248 115 V C 2.711 178.813 176.094 0.014 0.000 1.054 115 V CA 2.461 64.783 62.300 0.036 0.000 1.015 115 V CB -1.355 30.500 31.823 0.053 0.000 0.638 115 V HN 0.652 nan 8.190 nan 0.000 0.444 116 S N 0.073 115.779 115.700 0.011 0.000 2.370 116 S HA -0.223 4.247 4.470 0.000 0.000 0.226 116 S C 2.038 176.630 174.600 -0.014 0.000 1.033 116 S CA 1.869 60.070 58.200 0.000 0.000 1.011 116 S CB -0.865 62.334 63.200 -0.001 0.000 0.852 116 S HN 0.457 nan 8.310 nan 0.000 0.457 117 L N 1.506 122.713 121.223 -0.026 0.000 2.127 117 L HA 0.038 4.378 4.340 0.000 0.000 0.211 117 L C 1.667 178.495 176.870 -0.070 0.000 1.089 117 L CA 0.644 55.451 54.840 -0.054 0.000 0.757 117 L CB -0.779 41.237 42.059 -0.071 0.000 0.899 117 L HN 0.484 nan 8.230 nan 0.000 0.434 118 A N 0.006 122.794 122.820 -0.053 0.000 2.445 118 A HA 0.160 4.480 4.320 0.000 0.000 0.242 118 A C -1.271 176.298 177.584 -0.025 0.000 1.075 118 A CA -0.879 51.128 52.037 -0.049 0.000 0.777 118 A CB -0.247 18.735 19.000 -0.030 0.000 1.013 118 A HN 0.105 nan 8.150 nan 0.000 0.493 119 P HA -0.035 nan 4.420 nan 0.000 0.223 119 P C 0.218 177.530 177.300 0.020 0.000 1.151 119 P CA 1.122 64.226 63.100 0.007 0.000 0.787 119 P CB 0.414 32.128 31.700 0.024 0.000 0.788 120 E N -1.094 119.122 120.200 0.028 0.000 2.372 120 E HA 0.435 4.785 4.350 0.000 0.000 0.279 120 E C -1.879 174.753 176.600 0.054 0.000 0.946 120 E CA -0.784 55.642 56.400 0.043 0.000 0.769 120 E CB 2.723 32.458 29.700 0.059 0.000 1.230 120 E HN -0.374 nan 8.360 nan 0.000 0.442 121 V N 4.984 124.933 119.914 0.059 0.000 2.447 121 V HA 0.398 4.518 4.120 0.000 0.000 0.292 121 V C -0.287 175.858 176.094 0.085 0.000 1.021 121 V CA -0.511 61.833 62.300 0.073 0.000 0.850 121 V CB 0.946 32.800 31.823 0.052 0.000 1.005 121 V HN 0.558 nan 8.190 nan 0.000 0.426 122 L N 0.000 121.301 121.223 0.130 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 0.094 0.000 0.813 122 L CB 0.000 42.109 42.059 0.083 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502