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 1kgj_1_A DATA FIRST_RESID 5 DATA SEQUENCE AGESKCPLMV KVLDAVRGSP AVDVAVKVFK KTADGSWEPF ASGKTAESGE DATA SEQUENCE LHGLTTDEKF TEGVYRVELD TKSYWKALGI SPFHEYAEVV FTANDSGHRH DATA SEQUENCE YTIAALLSPY SYSTTAVVSN PQN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.594 177.584 0.016 0.000 1.274 5 A CA 0.000 52.049 52.037 0.021 0.000 0.836 5 A CB 0.000 19.029 19.000 0.048 0.000 0.831 6 G N -0.959 107.853 108.800 0.021 0.000 3.152 6 G HA2 0.370 4.330 3.960 -0.000 0.000 0.157 6 G HA3 0.370 4.330 3.960 -0.000 0.000 0.157 6 G C 0.808 175.718 174.900 0.017 0.000 1.786 6 G CA 0.974 46.079 45.100 0.008 0.000 1.055 6 G HN 0.899 nan 8.290 nan 0.000 0.528 7 E N -0.143 120.068 120.200 0.018 0.000 2.016 7 E HA -0.012 4.338 4.350 -0.000 0.000 0.190 7 E C 1.285 177.901 176.600 0.028 0.000 0.985 7 E CA 0.789 57.199 56.400 0.016 0.000 0.802 7 E CB -0.153 29.552 29.700 0.009 0.000 0.762 7 E HN 0.425 nan 8.360 nan 0.000 0.448 8 S N 0.216 115.961 115.700 0.075 0.000 2.592 8 S HA 0.114 4.584 4.470 -0.000 0.000 0.271 8 S C 0.576 175.207 174.600 0.052 0.000 1.326 8 S CA -0.580 57.660 58.200 0.065 0.000 1.024 8 S CB 1.941 65.214 63.200 0.122 0.000 0.921 8 S HN 0.224 nan 8.310 nan 0.000 0.527 9 K N -0.199 120.182 120.400 -0.031 0.000 2.276 9 K HA 0.116 4.436 4.320 -0.000 0.000 0.198 9 K C -0.171 176.384 176.600 -0.076 0.000 1.052 9 K CA 0.419 56.682 56.287 -0.039 0.000 0.984 9 K CB 0.045 32.512 32.500 -0.056 0.000 0.836 9 K HN 0.889 nan 8.250 nan 0.000 0.490 10 C N 1.451 120.667 119.300 -0.139 0.000 2.340 10 C HA 0.525 4.984 4.460 -0.000 0.000 0.323 10 C C -1.134 173.636 174.990 -0.366 0.000 1.260 10 C CA -2.032 56.879 59.018 -0.179 0.000 1.464 10 C CB 1.457 29.144 27.740 -0.089 0.000 2.156 10 C HN 0.212 nan 8.230 nan 0.000 0.476 11 P HA -0.057 nan 4.420 nan 0.000 0.219 11 P C 0.297 177.346 177.300 -0.419 0.000 1.150 11 P CA 0.949 63.723 63.100 -0.543 0.000 0.814 11 P CB 0.597 32.178 31.700 -0.199 0.000 0.787 12 L N 0.320 121.224 121.223 -0.532 0.000 2.280 12 L HA 0.498 4.838 4.340 -0.000 0.000 0.287 12 L C -0.364 176.375 176.870 -0.219 0.000 1.023 12 L CA -0.664 53.892 54.840 -0.474 0.000 0.819 12 L CB 1.214 42.819 42.059 -0.758 0.000 1.212 12 L HN -0.089 nan 8.230 nan 0.000 0.420 13 M N 5.306 124.830 119.600 -0.127 0.000 2.518 13 M HA 0.493 4.973 4.480 -0.000 0.000 0.300 13 M C -1.981 174.271 176.300 -0.080 0.000 1.175 13 M CA -0.624 54.634 55.300 -0.070 0.000 0.890 13 M CB 2.453 35.055 32.600 0.002 0.000 1.710 13 M HN 0.389 nan 8.290 nan 0.000 0.453 14 V N 4.424 124.275 119.914 -0.104 0.000 2.656 14 V HA 0.667 4.787 4.120 -0.000 0.000 0.307 14 V C -1.632 174.390 176.094 -0.121 0.000 1.051 14 V CA -0.415 61.825 62.300 -0.099 0.000 0.893 14 V CB 2.129 33.897 31.823 -0.091 0.000 0.999 14 V HN 0.965 nan 8.190 nan 0.000 0.426 15 K N 4.891 125.234 120.400 -0.095 0.000 2.426 15 K HA 0.801 5.121 4.320 -0.000 0.000 0.254 15 K C -1.869 174.675 176.600 -0.093 0.000 0.936 15 K CA -0.578 55.651 56.287 -0.096 0.000 0.801 15 K CB 2.184 34.645 32.500 -0.064 0.000 1.139 15 K HN 0.617 nan 8.250 nan 0.000 0.424 16 V N 5.289 125.133 119.914 -0.117 0.000 2.604 16 V HA 0.536 4.656 4.120 -0.000 0.000 0.305 16 V C -0.459 175.556 176.094 -0.133 0.000 1.043 16 V CA -0.922 61.292 62.300 -0.143 0.000 0.888 16 V CB 1.554 33.246 31.823 -0.218 0.000 0.995 16 V HN 0.701 nan 8.190 nan 0.000 0.429 17 L N 2.390 123.548 121.223 -0.107 0.000 2.333 17 L HA 0.659 4.999 4.340 -0.000 0.000 0.263 17 L C -0.922 175.916 176.870 -0.053 0.000 1.014 17 L CA -0.619 54.182 54.840 -0.064 0.000 0.820 17 L CB 2.406 44.458 42.059 -0.012 0.000 1.352 17 L HN 0.568 nan 8.230 nan 0.000 0.421 18 D N 0.618 121.022 120.400 0.007 0.000 2.414 18 D HA 0.380 5.020 4.640 -0.000 0.000 0.232 18 D C 0.318 176.715 176.300 0.161 0.000 1.070 18 D CA -0.235 53.829 54.000 0.106 0.000 0.839 18 D CB 2.270 43.151 40.800 0.135 0.000 1.079 18 D HN 0.628 nan 8.370 nan 0.000 0.521 19 A N 3.313 126.259 122.820 0.209 0.000 2.067 19 A HA -0.006 4.314 4.320 -0.000 0.000 0.217 19 A C 1.992 179.672 177.584 0.161 0.000 1.156 19 A CA 0.548 52.682 52.037 0.160 0.000 0.683 19 A CB 0.105 19.192 19.000 0.144 0.000 0.808 19 A HN 0.483 nan 8.150 nan 0.000 0.455 20 V N -0.098 119.956 119.914 0.233 0.000 2.407 20 V HA -0.142 3.978 4.120 -0.000 0.000 0.245 20 V C 2.378 178.567 176.094 0.159 0.000 1.041 20 V CA 1.946 64.359 62.300 0.188 0.000 1.040 20 V CB -0.600 31.367 31.823 0.240 0.000 0.671 20 V HN 0.542 nan 8.190 nan 0.000 0.455 21 R N -0.247 120.363 120.500 0.183 0.000 2.335 21 R HA 0.302 4.642 4.340 -0.000 0.000 0.210 21 R C 1.338 177.697 176.300 0.099 0.000 0.892 21 R CA 0.623 56.803 56.100 0.133 0.000 1.048 21 R CB 0.448 30.835 30.300 0.144 0.000 1.067 21 R HN 0.501 nan 8.270 nan 0.000 0.524 22 G N 2.496 111.356 108.800 0.100 0.000 2.333 22 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.296 22 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.296 22 G C -0.163 174.772 174.900 0.059 0.000 1.059 22 G CA 0.610 45.753 45.100 0.071 0.000 1.050 22 G HN 0.451 nan 8.290 nan 0.000 0.508 23 S N -1.565 114.172 115.700 0.063 0.000 2.625 23 S HA 0.852 5.321 4.470 -0.000 0.000 0.271 23 S C -3.249 171.368 174.600 0.030 0.000 1.161 23 S CA -1.541 56.687 58.200 0.046 0.000 0.820 23 S CB 2.745 65.978 63.200 0.055 0.000 1.137 23 S HN 0.102 nan 8.310 nan 0.000 0.470 24 P HA 0.406 nan 4.420 nan 0.000 0.271 24 P C -1.003 176.284 177.300 -0.022 0.000 1.216 24 P CA -0.103 62.987 63.100 -0.017 0.000 0.776 24 P CB 0.386 32.077 31.700 -0.016 0.000 0.881 25 A N 3.229 125.988 122.820 -0.101 0.000 2.302 25 A HA 0.476 4.796 4.320 -0.000 0.000 0.295 25 A C 0.132 177.664 177.584 -0.088 0.000 1.235 25 A CA -0.330 51.598 52.037 -0.182 0.000 0.876 25 A CB -0.375 18.278 19.000 -0.578 0.000 1.133 25 A HN 0.461 nan 8.150 nan 0.000 0.533 26 V N 0.407 120.360 119.914 0.066 0.000 2.547 26 V HA 0.639 4.759 4.120 -0.000 0.000 0.299 26 V C -0.032 176.108 176.094 0.077 0.000 1.040 26 V CA -0.554 61.768 62.300 0.037 0.000 0.913 26 V CB 1.285 33.123 31.823 0.025 0.000 0.992 26 V HN 0.900 nan 8.190 nan 0.000 0.449 27 D N 1.184 121.593 120.400 0.015 0.000 2.835 27 D HA -0.130 4.510 4.640 -0.000 0.000 0.230 27 D C -0.150 176.167 176.300 0.027 0.000 1.130 27 D CA 0.894 54.901 54.000 0.012 0.000 0.738 27 D CB -0.749 40.057 40.800 0.009 0.000 1.090 27 D HN 0.620 nan 8.370 nan 0.000 0.433 28 V N 0.563 120.467 119.914 -0.018 0.000 2.432 28 V HA 0.551 4.671 4.120 -0.000 0.000 0.275 28 V C 0.993 177.047 176.094 -0.066 0.000 1.043 28 V CA -0.460 61.806 62.300 -0.057 0.000 0.925 28 V CB 1.645 33.347 31.823 -0.202 0.000 0.985 28 V HN 0.349 nan 8.190 nan 0.000 0.466 29 A N 5.581 128.372 122.820 -0.048 0.000 2.450 29 A HA 0.602 4.922 4.320 -0.000 0.000 0.255 29 A C -0.309 177.234 177.584 -0.068 0.000 1.096 29 A CA -0.131 51.875 52.037 -0.051 0.000 0.778 29 A CB 0.234 19.213 19.000 -0.035 0.000 1.031 29 A HN 0.742 nan 8.150 nan 0.000 0.494 30 V N 3.278 123.147 119.914 -0.075 0.000 2.588 30 V HA 0.522 4.642 4.120 -0.000 0.000 0.304 30 V C -0.292 175.745 176.094 -0.095 0.000 1.042 30 V CA -0.706 61.546 62.300 -0.080 0.000 0.877 30 V CB 1.744 33.518 31.823 -0.082 0.000 0.996 30 V HN 0.919 nan 8.190 nan 0.000 0.425 31 K N 3.222 123.554 120.400 -0.113 0.000 2.507 31 K HA 0.750 5.070 4.320 -0.000 0.000 0.251 31 K C -1.391 175.024 176.600 -0.309 0.000 0.943 31 K CA -0.639 55.507 56.287 -0.235 0.000 0.794 31 K CB 2.694 35.047 32.500 -0.244 0.000 1.188 31 K HN 0.442 nan 8.250 nan 0.000 0.428 32 V N 3.083 122.799 119.914 -0.331 0.000 2.630 32 V HA 0.584 4.704 4.120 -0.000 0.000 0.305 32 V C -0.603 175.253 176.094 -0.397 0.000 1.046 32 V CA -0.702 61.503 62.300 -0.158 0.000 0.934 32 V CB 0.658 32.570 31.823 0.150 0.000 1.003 32 V HN 0.548 nan 8.190 nan 0.000 0.451 33 F N 1.325 121.412 119.950 0.229 0.000 2.620 33 F HA 0.696 5.223 4.527 -0.000 0.000 0.320 33 F C -0.070 175.953 175.800 0.371 0.000 1.069 33 F CA -0.943 57.238 58.000 0.301 0.000 0.953 33 F CB 2.130 41.253 39.000 0.206 0.000 1.322 33 F HN 0.288 nan 8.300 nan 0.000 0.479 34 K N 1.579 122.298 120.400 0.532 0.000 2.578 34 K HA 0.241 4.561 4.320 -0.000 0.000 0.250 34 K C -1.055 175.452 176.600 -0.156 0.000 0.955 34 K CA -0.783 55.524 56.287 0.034 0.000 0.825 34 K CB 1.539 33.940 32.500 -0.164 0.000 1.151 34 K HN 0.621 nan 8.250 nan 0.000 0.432 35 K N 3.470 123.457 120.400 -0.688 0.000 2.250 35 K HA 0.032 4.352 4.320 -0.000 0.000 0.277 35 K C -0.583 175.672 176.600 -0.576 0.000 1.091 35 K CA 0.324 55.949 56.287 -1.103 0.000 1.046 35 K CB 0.061 31.724 32.500 -1.394 0.000 0.982 35 K HN 0.535 nan 8.250 nan 0.000 0.429 36 T N 2.680 117.000 114.554 -0.390 0.000 2.802 36 T HA 0.029 4.379 4.350 -0.000 0.000 0.305 36 T C 1.701 176.256 174.700 -0.241 0.000 1.053 36 T CA -0.021 61.935 62.100 -0.240 0.000 1.058 36 T CB 1.209 69.994 68.868 -0.139 0.000 0.988 36 T HN 0.663 nan 8.240 nan 0.000 0.539 37 A N 1.702 124.419 122.820 -0.172 0.000 1.954 37 A HA -0.264 4.056 4.320 -0.000 0.000 0.222 37 A C 1.807 179.305 177.584 -0.143 0.000 1.199 37 A CA 2.587 54.536 52.037 -0.145 0.000 0.657 37 A CB -1.158 17.781 19.000 -0.100 0.000 0.823 37 A HN 0.938 nan 8.150 nan 0.000 0.463 38 D N -1.944 118.378 120.400 -0.131 0.000 2.310 38 D HA 0.281 4.921 4.640 -0.000 0.000 0.212 38 D C 1.407 177.619 176.300 -0.145 0.000 0.965 38 D CA 1.409 55.341 54.000 -0.113 0.000 0.879 38 D CB -0.138 40.609 40.800 -0.087 0.000 0.921 38 D HN 0.789 nan 8.370 nan 0.000 0.510 39 G N -0.063 108.603 108.800 -0.224 0.000 2.195 39 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.224 39 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.224 39 G C 0.560 175.214 174.900 -0.410 0.000 0.990 39 G CA 0.182 45.101 45.100 -0.302 0.000 0.639 39 G HN 0.519 nan 8.290 nan 0.000 0.514 40 S N -0.670 114.855 115.700 -0.292 0.000 2.593 40 S HA 0.495 4.965 4.470 -0.000 0.000 0.269 40 S C -0.204 174.190 174.600 -0.342 0.000 1.334 40 S CA -0.119 57.950 58.200 -0.217 0.000 1.015 40 S CB 0.827 63.975 63.200 -0.086 0.000 0.912 40 S HN 0.460 nan 8.310 nan 0.000 0.541 41 W N 0.789 122.054 121.300 -0.057 0.000 2.283 41 W HA 0.440 5.100 4.660 -0.000 0.000 0.317 41 W C 0.469 177.031 176.519 0.072 0.000 1.042 41 W CA -0.524 56.803 57.345 -0.031 0.000 1.348 41 W CB 0.489 29.860 29.460 -0.147 0.000 1.216 41 W HN 0.732 nan 8.180 nan 0.000 0.404 42 E N 4.085 124.453 120.200 0.280 0.000 2.313 42 E HA 0.205 4.555 4.350 -0.000 0.000 0.276 42 E C -2.076 174.777 176.600 0.421 0.000 1.031 42 E CA -2.172 54.389 56.400 0.268 0.000 0.857 42 E CB 1.046 30.835 29.700 0.147 0.000 1.040 42 E HN -0.012 nan 8.360 nan 0.000 0.408 43 P HA -0.034 nan 4.420 nan 0.000 0.264 43 P C -0.751 176.627 177.300 0.131 0.000 1.236 43 P CA 0.353 63.594 63.100 0.234 0.000 0.811 43 P CB 0.117 31.909 31.700 0.153 0.000 0.840 44 F N 4.527 124.466 119.950 -0.020 0.000 2.147 44 F HA 0.312 4.839 4.527 -0.000 0.000 0.291 44 F C 0.819 176.607 175.800 -0.021 0.000 1.093 44 F CA 1.270 59.295 58.000 0.042 0.000 1.263 44 F CB 0.170 39.273 39.000 0.171 0.000 1.036 44 F HN 0.314 nan 8.300 nan 0.000 0.481 45 A N -0.986 121.811 122.820 -0.039 0.000 2.564 45 A HA 0.626 4.946 4.320 -0.000 0.000 0.291 45 A C -1.203 176.296 177.584 -0.140 0.000 1.102 45 A CA -0.037 51.925 52.037 -0.125 0.000 0.660 45 A CB 0.579 19.538 19.000 -0.067 0.000 1.283 45 A HN 0.507 nan 8.150 nan 0.000 0.430 46 S N -0.830 114.799 115.700 -0.118 0.000 2.548 46 S HA 0.820 5.290 4.470 -0.000 0.000 0.278 46 S C -0.346 174.204 174.600 -0.083 0.000 1.150 46 S CA 0.109 58.239 58.200 -0.117 0.000 0.907 46 S CB 1.022 64.146 63.200 -0.126 0.000 1.108 46 S HN 2.470 nan 8.310 nan 0.000 0.459 47 G N 0.780 109.534 108.800 -0.076 0.000 2.788 47 G HA2 0.727 4.687 3.960 -0.000 0.000 0.293 47 G HA3 0.727 4.687 3.960 -0.000 0.000 0.293 47 G C -1.997 172.863 174.900 -0.067 0.000 1.392 47 G CA -0.972 44.089 45.100 -0.066 0.000 0.810 47 G HN 0.730 nan 8.290 nan 0.000 0.508 48 K N 0.780 121.142 120.400 -0.064 0.000 2.507 48 K HA 0.551 4.871 4.320 -0.000 0.000 0.252 48 K C 0.159 176.715 176.600 -0.074 0.000 0.943 48 K CA -0.456 55.794 56.287 -0.062 0.000 0.808 48 K CB 1.215 33.688 32.500 -0.045 0.000 1.142 48 K HN 0.771 nan 8.250 nan 0.000 0.426 49 T N 1.663 116.164 114.554 -0.089 0.000 2.822 49 T HA 0.319 4.669 4.350 -0.000 0.000 0.288 49 T C 0.738 175.389 174.700 -0.082 0.000 0.991 49 T CA -0.231 61.804 62.100 -0.108 0.000 1.176 49 T CB 0.735 69.528 68.868 -0.125 0.000 0.951 49 T HN 0.570 nan 8.240 nan 0.000 0.526 50 A N 2.701 125.467 122.820 -0.089 0.000 2.251 50 A HA 0.236 4.556 4.320 -0.000 0.000 0.277 50 A C 1.562 179.122 177.584 -0.041 0.000 1.313 50 A CA 0.096 52.099 52.037 -0.056 0.000 0.813 50 A CB -0.349 18.622 19.000 -0.048 0.000 1.210 50 A HN 1.002 nan 8.150 nan 0.000 0.509 51 E N -0.800 119.387 120.200 -0.023 0.000 2.338 51 E HA -0.124 4.226 4.350 -0.000 0.000 0.197 51 E C 1.462 178.054 176.600 -0.013 0.000 1.007 51 E CA 1.191 57.584 56.400 -0.012 0.000 0.849 51 E CB -0.091 29.607 29.700 -0.003 0.000 0.774 51 E HN 0.686 nan 8.360 nan 0.000 0.506 52 S N -1.641 114.046 115.700 -0.022 0.000 2.556 52 S HA 0.253 4.723 4.470 -0.000 0.000 0.216 52 S C 1.443 176.017 174.600 -0.044 0.000 0.970 52 S CA 0.221 58.409 58.200 -0.020 0.000 0.912 52 S CB 0.698 63.895 63.200 -0.004 0.000 0.790 52 S HN 0.383 nan 8.310 nan 0.000 0.504 53 G N 1.021 109.782 108.800 -0.064 0.000 2.184 53 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.264 53 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.264 53 G C -0.216 174.609 174.900 -0.126 0.000 0.975 53 G CA 0.370 45.414 45.100 -0.093 0.000 0.642 53 G HN 0.634 nan 8.290 nan 0.000 0.536 54 E N -0.680 119.429 120.200 -0.152 0.000 2.227 54 E HA 0.683 5.033 4.350 -0.000 0.000 0.268 54 E C -0.733 175.654 176.600 -0.355 0.000 0.990 54 E CA -0.996 55.245 56.400 -0.264 0.000 0.856 54 E CB 2.145 31.662 29.700 -0.305 0.000 1.159 54 E HN 0.260 nan 8.360 nan 0.000 0.401 55 L N 2.520 123.480 121.223 -0.438 0.000 2.372 55 L HA 0.309 4.648 4.340 -0.000 0.000 0.273 55 L C -1.456 175.179 176.870 -0.392 0.000 0.989 55 L CA -0.412 54.224 54.840 -0.340 0.000 0.841 55 L CB 0.780 42.727 42.059 -0.187 0.000 1.225 55 L HN 0.499 nan 8.230 nan 0.000 0.414 56 H N 3.416 122.455 119.070 -0.052 0.000 2.616 56 H HA 0.676 5.232 4.556 -0.000 0.000 0.353 56 H C 0.721 176.018 175.328 -0.053 0.000 1.170 56 H CA -0.333 55.682 56.048 -0.056 0.000 1.212 56 H CB 2.019 31.753 29.762 -0.047 0.000 1.653 56 H HN 0.789 nan 8.280 nan 0.000 0.537 57 G N 1.324 110.177 108.800 0.088 0.000 2.182 57 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.248 57 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.248 57 G C 0.873 175.769 174.900 -0.006 0.000 1.042 57 G CA 0.435 45.548 45.100 0.022 0.000 0.775 57 G HN 0.542 nan 8.290 nan 0.000 0.501 58 L N -1.256 119.960 121.223 -0.011 0.000 2.049 58 L HA 0.253 4.593 4.340 -0.000 0.000 0.203 58 L C 1.741 178.616 176.870 0.008 0.000 1.074 58 L CA 2.069 56.902 54.840 -0.010 0.000 0.749 58 L CB 0.035 42.087 42.059 -0.012 0.000 0.907 58 L HN 0.495 nan 8.230 nan 0.000 0.439 59 T N -2.356 112.211 114.554 0.022 0.000 2.681 59 T HA 0.397 4.747 4.350 -0.000 0.000 0.296 59 T C -0.923 173.812 174.700 0.058 0.000 1.157 59 T CA -0.191 61.959 62.100 0.082 0.000 1.025 59 T CB 1.708 70.799 68.868 0.372 0.000 1.441 59 T HN 0.221 nan 8.240 nan 0.000 0.504 60 T N -1.058 113.572 114.554 0.126 0.000 2.930 60 T HA 0.488 4.838 4.350 -0.000 0.000 0.290 60 T C 0.352 175.180 174.700 0.215 0.000 1.052 60 T CA -0.403 61.763 62.100 0.110 0.000 1.017 60 T CB 1.412 70.328 68.868 0.081 0.000 1.137 60 T HN 0.497 nan 8.240 nan 0.000 0.511 61 D N -0.036 120.474 120.400 0.183 0.000 2.221 61 D HA -0.091 4.549 4.640 -0.000 0.000 0.204 61 D C 1.757 178.219 176.300 0.271 0.000 0.982 61 D CA 1.184 55.344 54.000 0.267 0.000 0.857 61 D CB 0.201 41.054 40.800 0.089 0.000 0.934 61 D HN 0.786 nan 8.370 nan 0.000 0.475 62 E N 0.313 120.623 120.200 0.184 0.000 2.112 62 E HA -0.102 4.248 4.350 -0.000 0.000 0.190 62 E C 1.484 178.219 176.600 0.227 0.000 0.979 62 E CA 0.635 57.136 56.400 0.168 0.000 0.814 62 E CB 0.257 30.017 29.700 0.099 0.000 0.762 62 E HN 0.169 nan 8.360 nan 0.000 0.460 63 K N -0.281 120.277 120.400 0.263 0.000 2.243 63 K HA -0.028 4.292 4.320 -0.000 0.000 0.201 63 K C 0.638 177.571 176.600 0.555 0.000 1.051 63 K CA 0.184 56.662 56.287 0.317 0.000 0.970 63 K CB 0.051 32.677 32.500 0.209 0.000 0.755 63 K HN 0.050 nan 8.250 nan 0.000 0.465 64 F N 3.387 123.562 119.950 0.375 0.000 2.652 64 F HA 0.025 4.552 4.527 -0.000 0.000 0.352 64 F C 0.053 175.986 175.800 0.222 0.000 1.259 64 F CA -0.335 57.829 58.000 0.273 0.000 1.249 64 F CB -0.134 38.952 39.000 0.145 0.000 1.628 64 F HN -0.096 nan 8.300 nan 0.000 0.654 65 T N 1.330 115.915 114.554 0.052 0.000 2.814 65 T HA 0.117 4.467 4.350 -0.000 0.000 0.284 65 T C 0.020 174.595 174.700 -0.208 0.000 0.998 65 T CA -0.850 61.239 62.100 -0.018 0.000 0.935 65 T CB 0.887 69.792 68.868 0.062 0.000 1.167 65 T HN 0.465 nan 8.240 nan 0.000 0.545 66 E N -0.521 119.590 120.200 -0.148 0.000 2.392 66 E HA 0.453 4.803 4.350 -0.000 0.000 0.259 66 E C 0.230 176.705 176.600 -0.208 0.000 1.108 66 E CA 0.101 56.403 56.400 -0.164 0.000 0.916 66 E CB 0.111 29.751 29.700 -0.099 0.000 0.989 66 E HN 0.924 nan 8.360 nan 0.000 0.432 67 G N 0.298 108.956 108.800 -0.236 0.000 2.369 67 G HA2 0.023 3.983 3.960 -0.000 0.000 0.295 67 G HA3 0.023 3.983 3.960 -0.000 0.000 0.295 67 G C -1.539 173.084 174.900 -0.462 0.000 1.298 67 G CA -0.548 44.320 45.100 -0.388 0.000 0.940 67 G HN 0.487 nan 8.290 nan 0.000 0.536 68 V N 1.074 120.677 119.914 -0.519 0.000 2.383 68 V HA 0.597 4.717 4.120 -0.000 0.000 0.275 68 V C -0.553 175.236 176.094 -0.507 0.000 1.036 68 V CA -0.319 61.746 62.300 -0.390 0.000 0.889 68 V CB 0.532 32.215 31.823 -0.234 0.000 0.985 68 V HN 0.571 nan 8.190 nan 0.000 0.459 69 Y N 3.679 123.740 120.300 -0.397 0.000 2.496 69 Y HA 0.696 5.246 4.550 -0.000 0.000 0.331 69 Y C 0.455 176.258 175.900 -0.162 0.000 1.140 69 Y CA -0.886 57.019 58.100 -0.325 0.000 1.166 69 Y CB 1.574 39.590 38.460 -0.740 0.000 1.249 69 Y HN 0.409 nan 8.280 nan 0.000 0.479 70 R N 1.296 121.895 120.500 0.165 0.000 2.500 70 R HA 0.596 4.936 4.340 -0.000 0.000 0.299 70 R C -2.226 174.145 176.300 0.119 0.000 1.038 70 R CA -0.535 55.557 56.100 -0.012 0.000 0.903 70 R CB 1.255 31.233 30.300 -0.537 0.000 1.177 70 R HN 0.549 nan 8.270 nan 0.000 0.455 71 V N 3.945 123.939 119.914 0.132 0.000 2.333 71 V HA 0.271 4.391 4.120 -0.000 0.000 0.274 71 V C 0.088 176.221 176.094 0.066 0.000 1.028 71 V CA -0.529 61.842 62.300 0.117 0.000 0.851 71 V CB 1.273 33.194 31.823 0.162 0.000 1.000 71 V HN 0.711 nan 8.190 nan 0.000 0.456 72 E N 4.579 124.803 120.200 0.040 0.000 2.204 72 E HA 0.672 5.022 4.350 -0.000 0.000 0.276 72 E C -1.422 175.153 176.600 -0.041 0.000 0.974 72 E CA -0.698 55.693 56.400 -0.014 0.000 0.815 72 E CB 1.554 31.220 29.700 -0.057 0.000 1.119 72 E HN 0.607 nan 8.360 nan 0.000 0.393 73 L N 3.951 125.151 121.223 -0.038 0.000 2.415 73 L HA 0.212 4.552 4.340 -0.000 0.000 0.268 73 L C -0.748 176.108 176.870 -0.023 0.000 0.984 73 L CA -0.753 54.048 54.840 -0.064 0.000 0.853 73 L CB 1.686 43.673 42.059 -0.120 0.000 1.215 73 L HN 0.550 nan 8.230 nan 0.000 0.419 74 D N 1.612 121.999 120.400 -0.022 0.000 2.541 74 D HA -0.018 4.622 4.640 -0.000 0.000 0.231 74 D C 1.473 177.784 176.300 0.018 0.000 1.163 74 D CA 0.148 54.167 54.000 0.031 0.000 1.077 74 D CB 0.640 41.449 40.800 0.015 0.000 1.110 74 D HN 0.619 nan 8.370 nan 0.000 0.499 75 T N -0.196 114.373 114.554 0.025 0.000 2.995 75 T HA -0.131 4.219 4.350 -0.000 0.000 0.269 75 T C 1.814 176.588 174.700 0.124 0.000 1.091 75 T CA 0.671 62.766 62.100 -0.009 0.000 1.128 75 T CB 0.097 68.975 68.868 0.017 0.000 0.891 75 T HN 0.190 nan 8.240 nan 0.000 0.492 76 K N 1.451 121.955 120.400 0.172 0.000 2.002 76 K HA -0.010 4.310 4.320 -0.000 0.000 0.209 76 K C 2.620 179.312 176.600 0.154 0.000 1.048 76 K CA 1.492 57.897 56.287 0.197 0.000 0.930 76 K CB -0.528 32.058 32.500 0.143 0.000 0.714 76 K HN 0.258 nan 8.250 nan 0.000 0.438 77 S N -0.342 115.415 115.700 0.095 0.000 2.383 77 S HA -0.174 4.296 4.470 -0.000 0.000 0.229 77 S C 1.569 176.180 174.600 0.019 0.000 1.030 77 S CA 1.298 59.530 58.200 0.053 0.000 1.002 77 S CB -0.501 62.719 63.200 0.033 0.000 0.829 77 S HN 0.420 nan 8.310 nan 0.000 0.467 78 Y N 0.709 120.926 120.300 -0.137 0.000 2.081 78 Y HA -0.263 4.287 4.550 -0.000 0.000 0.280 78 Y C 1.947 177.701 175.900 -0.244 0.000 1.163 78 Y CA 1.800 59.725 58.100 -0.290 0.000 1.135 78 Y CB -0.444 37.689 38.460 -0.545 0.000 0.970 78 Y HN 0.315 nan 8.280 nan 0.000 0.498 79 W N 0.620 121.971 121.300 0.084 0.000 2.381 79 W HA -0.153 4.507 4.660 -0.000 0.000 0.301 79 W C 2.391 178.882 176.519 -0.048 0.000 1.205 79 W CA 0.632 57.985 57.345 0.013 0.000 1.285 79 W CB -0.170 29.342 29.460 0.087 0.000 1.133 79 W HN -0.158 nan 8.180 nan 0.000 0.521 80 K N 0.561 121.073 120.400 0.187 0.000 2.020 80 K HA -0.207 4.113 4.320 -0.000 0.000 0.212 80 K C 2.157 178.776 176.600 0.032 0.000 1.050 80 K CA 1.711 58.054 56.287 0.094 0.000 0.929 80 K CB -1.286 31.253 32.500 0.065 0.000 0.714 80 K HN 0.180 nan 8.250 nan 0.000 0.443 81 A N 1.552 124.356 122.820 -0.027 0.000 1.958 81 A HA -0.182 4.138 4.320 -0.000 0.000 0.221 81 A C 2.326 179.873 177.584 -0.062 0.000 1.178 81 A CA 1.576 53.573 52.037 -0.065 0.000 0.642 81 A CB -0.742 18.181 19.000 -0.128 0.000 0.816 81 A HN 0.243 nan 8.150 nan 0.000 0.453 82 L N -2.160 119.024 121.223 -0.065 0.000 2.217 82 L HA 0.083 4.423 4.340 -0.000 0.000 0.211 82 L C 1.919 178.811 176.870 0.038 0.000 1.107 82 L CA 0.877 55.707 54.840 -0.016 0.000 0.783 82 L CB -0.258 41.826 42.059 0.041 0.000 0.919 82 L HN 0.645 nan 8.230 nan 0.000 0.442 83 G N -0.270 108.564 108.800 0.056 0.000 2.192 83 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.193 83 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.193 83 G C 0.110 175.050 174.900 0.067 0.000 0.999 83 G CA -0.474 44.656 45.100 0.051 0.000 0.659 83 G HN 0.174 nan 8.290 nan 0.000 0.503 84 I N 1.513 122.147 120.570 0.106 0.000 2.488 84 I HA 0.517 4.687 4.170 -0.000 0.000 0.299 84 I C 0.291 176.452 176.117 0.073 0.000 0.984 84 I CA -0.688 60.661 61.300 0.082 0.000 1.250 84 I CB 1.912 39.963 38.000 0.085 0.000 1.389 84 I HN 0.025 nan 8.210 nan 0.000 0.488 85 S N 6.315 122.024 115.700 0.015 0.000 2.420 85 S HA 0.422 4.892 4.470 -0.000 0.000 0.313 85 S C -2.241 172.273 174.600 -0.144 0.000 1.079 85 S CA -1.043 57.153 58.200 -0.007 0.000 1.104 85 S CB 0.860 64.073 63.200 0.023 0.000 0.969 85 S HN 0.407 nan 8.310 nan 0.000 0.471 86 P HA 0.353 nan 4.420 nan 0.000 0.283 86 P C 0.304 177.419 177.300 -0.308 0.000 1.271 86 P CA -0.741 62.177 63.100 -0.304 0.000 0.841 86 P CB 0.921 32.647 31.700 0.043 0.000 1.122 87 F N 0.917 120.504 119.950 -0.605 0.000 2.219 87 F HA 0.053 4.580 4.527 -0.000 0.000 0.294 87 F C 0.897 176.520 175.800 -0.295 0.000 1.086 87 F CA 0.858 58.583 58.000 -0.458 0.000 1.330 87 F CB -0.458 38.231 39.000 -0.518 0.000 1.047 87 F HN 0.304 nan 8.300 nan 0.000 0.495 88 H N 0.413 119.487 119.070 0.007 0.000 2.551 88 H HA 0.176 4.732 4.556 -0.000 0.000 0.358 88 H C 1.138 176.403 175.328 -0.105 0.000 1.151 88 H CA -0.067 55.959 56.048 -0.038 0.000 1.374 88 H CB 0.644 30.532 29.762 0.210 0.000 1.473 88 H HN 0.065 nan 8.280 nan 0.000 0.574 89 E N 1.056 121.195 120.200 -0.102 0.000 2.190 89 E HA -0.009 4.341 4.350 -0.000 0.000 0.191 89 E C -0.533 176.106 176.600 0.064 0.000 0.978 89 E CA 0.684 57.029 56.400 -0.091 0.000 0.839 89 E CB 0.362 29.930 29.700 -0.220 0.000 0.787 89 E HN 0.646 nan 8.360 nan 0.000 0.473 90 Y N -2.953 117.391 120.300 0.073 0.000 2.717 90 Y HA 0.562 5.111 4.550 -0.000 0.000 0.345 90 Y C -1.503 174.344 175.900 -0.088 0.000 1.187 90 Y CA -1.726 56.367 58.100 -0.010 0.000 1.128 90 Y CB 0.410 38.860 38.460 -0.018 0.000 1.360 90 Y HN -0.143 nan 8.280 nan 0.000 0.467 91 A N 1.804 124.609 122.820 -0.025 0.000 2.260 91 A HA 0.626 4.946 4.320 -0.000 0.000 0.308 91 A C -0.587 176.997 177.584 -0.000 0.000 1.254 91 A CA -0.429 51.409 52.037 -0.331 0.000 0.874 91 A CB 0.694 19.186 19.000 -0.847 0.000 1.153 91 A HN 0.721 nan 8.150 nan 0.000 0.527 92 E N 2.039 122.313 120.200 0.122 0.000 2.199 92 E HA 0.608 4.958 4.350 -0.000 0.000 0.269 92 E C -1.652 175.029 176.600 0.135 0.000 0.899 92 E CA -0.524 55.965 56.400 0.148 0.000 0.772 92 E CB 1.796 31.629 29.700 0.222 0.000 1.155 92 E HN 0.377 nan 8.360 nan 0.000 0.408 93 V N 4.734 124.726 119.914 0.130 0.000 2.482 93 V HA 0.313 4.433 4.120 -0.000 0.000 0.295 93 V C -0.740 175.499 176.094 0.242 0.000 1.026 93 V CA -0.806 61.609 62.300 0.192 0.000 0.856 93 V CB 1.671 33.611 31.823 0.196 0.000 1.001 93 V HN 0.495 nan 8.190 nan 0.000 0.424 94 V N 6.611 126.662 119.914 0.230 0.000 2.417 94 V HA 0.730 4.850 4.120 -0.000 0.000 0.291 94 V C -0.462 175.820 176.094 0.313 0.000 1.024 94 V CA -0.494 61.925 62.300 0.198 0.000 0.861 94 V CB 1.108 33.012 31.823 0.136 0.000 0.985 94 V HN 0.817 nan 8.190 nan 0.000 0.436 95 F N 1.203 121.248 119.950 0.158 0.000 2.686 95 F HA 0.803 5.330 4.527 -0.000 0.000 0.311 95 F C -0.384 175.500 175.800 0.140 0.000 1.128 95 F CA -0.847 57.234 58.000 0.136 0.000 0.946 95 F CB 1.355 40.427 39.000 0.120 0.000 1.336 95 F HN 0.261 nan 8.300 nan 0.000 0.457 96 T N 1.760 116.451 114.554 0.229 0.000 2.882 96 T HA 0.779 5.129 4.350 -0.000 0.000 0.287 96 T C -0.343 174.513 174.700 0.259 0.000 0.992 96 T CA -0.112 62.048 62.100 0.100 0.000 1.076 96 T CB 1.356 70.279 68.868 0.092 0.000 0.961 96 T HN 0.957 nan 8.240 nan 0.000 0.490 97 A N 2.361 125.245 122.820 0.107 0.000 2.413 97 A HA 0.698 5.018 4.320 -0.000 0.000 0.307 97 A C 0.355 177.945 177.584 0.010 0.000 1.087 97 A CA -0.896 51.188 52.037 0.078 0.000 0.750 97 A CB 0.554 19.399 19.000 -0.258 0.000 1.296 97 A HN 0.736 nan 8.150 nan 0.000 0.423 98 N N 0.595 119.382 118.700 0.145 0.000 2.681 98 N HA -0.195 4.545 4.740 -0.000 0.000 0.250 98 N C 0.699 176.220 175.510 0.019 0.000 1.133 98 N CA 1.521 54.581 53.050 0.018 0.000 0.732 98 N CB -0.798 37.518 38.487 -0.285 0.000 1.107 98 N HN 0.888 nan 8.380 nan 0.000 0.559 99 D N -1.504 118.940 120.400 0.073 0.000 2.123 99 D HA -0.024 4.616 4.640 -0.000 0.000 0.200 99 D C 1.290 177.622 176.300 0.054 0.000 0.976 99 D CA 1.117 55.147 54.000 0.049 0.000 0.831 99 D CB -0.417 40.418 40.800 0.059 0.000 0.974 99 D HN 0.202 nan 8.370 nan 0.000 0.469 100 S N 0.026 115.770 115.700 0.075 0.000 2.355 100 S HA 0.172 4.642 4.470 -0.000 0.000 0.222 100 S C 1.474 176.107 174.600 0.055 0.000 1.031 100 S CA 1.286 59.522 58.200 0.059 0.000 0.993 100 S CB 0.070 63.304 63.200 0.057 0.000 0.859 100 S HN 0.723 nan 8.310 nan 0.000 0.453 101 G N -0.705 108.136 108.800 0.068 0.000 2.947 101 G HA2 0.271 4.231 3.960 -0.000 0.000 0.115 101 G HA3 0.271 4.231 3.960 -0.000 0.000 0.115 101 G C -1.524 173.446 174.900 0.117 0.000 1.214 101 G CA -0.480 44.673 45.100 0.088 0.000 1.324 101 G HN 0.231 nan 8.290 nan 0.000 0.645 102 H N 1.779 120.910 119.070 0.101 0.000 2.917 102 H HA 0.497 5.053 4.556 -0.000 0.000 0.279 102 H C -0.045 175.372 175.328 0.148 0.000 1.211 102 H CA -0.286 55.855 56.048 0.155 0.000 1.534 102 H CB 0.528 30.372 29.762 0.137 0.000 1.581 102 H HN 0.672 nan 8.280 nan 0.000 0.510 103 R N 1.552 122.222 120.500 0.283 0.000 3.006 103 R HA 0.521 4.861 4.340 -0.000 0.000 0.235 103 R C -0.897 175.625 176.300 0.370 0.000 1.362 103 R CA -1.120 55.086 56.100 0.176 0.000 1.067 103 R CB 1.282 31.546 30.300 -0.060 0.000 1.396 103 R HN 0.223 nan 8.270 nan 0.000 0.504 104 H N -0.528 118.521 119.070 -0.036 0.000 2.463 104 H HA 0.406 4.962 4.556 -0.000 0.000 0.332 104 H C -0.973 174.227 175.328 -0.213 0.000 1.127 104 H CA -0.707 55.338 56.048 -0.004 0.000 1.238 104 H CB 0.797 30.558 29.762 -0.003 0.000 1.478 104 H HN 0.400 nan 8.280 nan 0.000 0.499 105 Y N -0.040 120.271 120.300 0.019 0.000 2.549 105 Y HA 0.539 5.089 4.550 -0.000 0.000 0.339 105 Y C 0.184 176.017 175.900 -0.112 0.000 1.053 105 Y CA -0.638 57.419 58.100 -0.071 0.000 1.105 105 Y CB 1.983 40.361 38.460 -0.136 0.000 1.258 105 Y HN 0.454 nan 8.280 nan 0.000 0.478 106 T N 3.644 118.219 114.554 0.034 0.000 3.237 106 T HA 0.450 4.799 4.350 -0.000 0.000 0.319 106 T C -1.282 173.388 174.700 -0.050 0.000 1.037 106 T CA -0.532 61.558 62.100 -0.018 0.000 1.048 106 T CB 0.582 69.442 68.868 -0.013 0.000 1.081 106 T HN 0.245 nan 8.240 nan 0.000 0.455 107 I N 2.841 123.371 120.570 -0.067 0.000 2.354 107 I HA 0.750 4.920 4.170 -0.000 0.000 0.292 107 I C 0.238 176.326 176.117 -0.050 0.000 0.989 107 I CA -0.923 60.333 61.300 -0.073 0.000 1.188 107 I CB 1.077 39.032 38.000 -0.073 0.000 1.342 107 I HN 0.745 nan 8.210 nan 0.000 0.457 108 A N 5.238 128.038 122.820 -0.034 0.000 2.356 108 A HA 0.909 5.229 4.320 -0.000 0.000 0.310 108 A C -0.614 176.964 177.584 -0.010 0.000 1.075 108 A CA -0.522 51.499 52.037 -0.027 0.000 0.746 108 A CB 1.608 20.598 19.000 -0.017 0.000 1.221 108 A HN 0.832 nan 8.150 nan 0.000 0.443 109 A N 1.565 124.372 122.820 -0.023 0.000 2.386 109 A HA 0.753 5.073 4.320 -0.000 0.000 0.311 109 A C -1.305 176.280 177.584 0.001 0.000 1.068 109 A CA -0.467 51.569 52.037 -0.002 0.000 0.743 109 A CB 1.261 20.226 19.000 -0.059 0.000 1.258 109 A HN 1.614 nan 8.150 nan 0.000 0.429 110 L N 2.829 124.090 121.223 0.062 0.000 2.325 110 L HA 0.629 4.968 4.340 -0.000 0.000 0.281 110 L C -1.162 175.792 176.870 0.139 0.000 1.004 110 L CA -0.270 54.615 54.840 0.074 0.000 0.823 110 L CB 1.112 43.219 42.059 0.081 0.000 1.236 110 L HN 0.631 nan 8.230 nan 0.000 0.415 111 L N 4.283 125.588 121.223 0.138 0.000 2.307 111 L HA 0.673 5.013 4.340 -0.000 0.000 0.282 111 L C -0.087 177.071 176.870 0.480 0.000 1.051 111 L CA -0.390 54.632 54.840 0.303 0.000 0.804 111 L CB 1.561 43.721 42.059 0.169 0.000 1.197 111 L HN 0.659 nan 8.230 nan 0.000 0.431 112 S N 1.975 117.966 115.700 0.485 0.000 2.533 112 S HA 0.330 4.800 4.470 -0.000 0.000 0.271 112 S C -2.029 172.543 174.600 -0.047 0.000 1.143 112 S CA -0.695 57.623 58.200 0.197 0.000 0.891 112 S CB 2.453 65.737 63.200 0.139 0.000 1.105 112 S HN 0.348 nan 8.310 nan 0.000 0.468 113 P HA -0.131 nan 4.420 nan 0.000 0.218 113 P C 0.088 177.162 177.300 -0.376 0.000 1.152 113 P CA 1.658 64.286 63.100 -0.785 0.000 0.857 113 P CB 0.041 31.371 31.700 -0.615 0.000 0.787 114 Y N -1.940 118.345 120.300 -0.025 0.000 2.557 114 Y HA 0.279 4.829 4.550 -0.000 0.000 0.247 114 Y C 0.702 176.701 175.900 0.165 0.000 1.164 114 Y CA -0.110 58.026 58.100 0.060 0.000 1.218 114 Y CB 0.424 38.833 38.460 -0.085 0.000 1.210 114 Y HN -0.087 nan 8.280 nan 0.000 0.529 115 S N -0.578 115.311 115.700 0.315 0.000 2.565 115 S HA 0.719 5.189 4.470 -0.000 0.000 0.269 115 S C -1.563 173.153 174.600 0.194 0.000 1.153 115 S CA -0.880 57.440 58.200 0.199 0.000 0.835 115 S CB 2.003 65.247 63.200 0.073 0.000 1.122 115 S HN 0.214 nan 8.310 nan 0.000 0.462 116 Y N -1.830 118.486 120.300 0.027 0.000 2.565 116 Y HA 0.826 5.376 4.550 -0.000 0.000 0.330 116 Y C -1.273 174.623 175.900 -0.007 0.000 1.150 116 Y CA -0.974 57.129 58.100 0.005 0.000 1.055 116 Y CB 0.807 39.243 38.460 -0.039 0.000 1.337 116 Y HN 0.710 nan 8.280 nan 0.000 0.457 117 S N 1.470 117.283 115.700 0.189 0.000 2.532 117 S HA 0.858 5.328 4.470 -0.000 0.000 0.301 117 S C -0.988 173.718 174.600 0.177 0.000 1.083 117 S CA -0.821 57.447 58.200 0.113 0.000 1.025 117 S CB 1.903 65.139 63.200 0.060 0.000 1.056 117 S HN 0.705 nan 8.310 nan 0.000 0.494 118 T N 2.044 116.681 114.554 0.138 0.000 2.893 118 T HA 0.724 5.073 4.350 -0.000 0.000 0.293 118 T C -0.805 173.930 174.700 0.058 0.000 1.027 118 T CA -0.660 61.505 62.100 0.108 0.000 0.988 118 T CB 1.786 70.737 68.868 0.140 0.000 1.043 118 T HN 0.540 nan 8.240 nan 0.000 0.461 119 T N 1.651 116.222 114.554 0.028 0.000 2.933 119 T HA 0.750 5.100 4.350 -0.000 0.000 0.305 119 T C -0.850 173.840 174.700 -0.016 0.000 1.092 119 T CA -0.736 61.370 62.100 0.009 0.000 1.008 119 T CB 1.776 70.649 68.868 0.008 0.000 1.102 119 T HN 0.837 nan 8.240 nan 0.000 0.469 120 A N 1.751 124.556 122.820 -0.025 0.000 2.330 120 A HA 0.800 5.120 4.320 -0.000 0.000 0.327 120 A C -0.709 176.851 177.584 -0.039 0.000 1.155 120 A CA -0.671 51.335 52.037 -0.052 0.000 0.803 120 A CB 1.031 19.987 19.000 -0.074 0.000 1.208 120 A HN 0.681 nan 8.150 nan 0.000 0.477 121 V N 3.868 123.753 119.914 -0.048 0.000 2.327 121 V HA 0.337 4.457 4.120 -0.000 0.000 0.272 121 V C -0.069 175.973 176.094 -0.087 0.000 1.019 121 V CA -0.498 61.772 62.300 -0.050 0.000 0.814 121 V CB 0.975 32.779 31.823 -0.033 0.000 1.040 121 V HN 0.926 nan 8.190 nan 0.000 0.440 122 V N 2.822 122.659 119.914 -0.128 0.000 2.465 122 V HA 0.916 5.036 4.120 -0.000 0.000 0.279 122 V C 0.217 176.197 176.094 -0.190 0.000 1.045 122 V CA -0.119 62.023 62.300 -0.264 0.000 0.938 122 V CB 1.474 33.098 31.823 -0.332 0.000 0.986 122 V HN 0.843 nan 8.190 nan 0.000 0.467 123 S N 3.351 118.936 115.700 -0.192 0.000 2.521 123 S HA 0.491 4.961 4.470 -0.000 0.000 0.295 123 S C -0.589 173.937 174.600 -0.124 0.000 1.098 123 S CA -0.748 57.382 58.200 -0.117 0.000 0.999 123 S CB 1.571 64.732 63.200 -0.065 0.000 1.034 123 S HN 0.903 nan 8.310 nan 0.000 0.483 124 N N 3.647 122.287 118.700 -0.101 0.000 2.442 124 N HA 0.318 5.058 4.740 -0.000 0.000 0.265 124 N C -1.180 174.254 175.510 -0.126 0.000 1.138 124 N CA -1.981 51.014 53.050 -0.093 0.000 0.956 124 N CB 1.107 39.558 38.487 -0.059 0.000 1.067 124 N HN 0.551 nan 8.380 nan 0.000 0.474 125 P HA -0.027 nan 4.420 nan 0.000 0.231 125 P C 0.148 177.354 177.300 -0.157 0.000 1.168 125 P CA 1.058 63.986 63.100 -0.287 0.000 0.779 125 P CB 0.610 31.943 31.700 -0.612 0.000 0.844 126 Q N -1.715 118.025 119.800 -0.101 0.000 2.317 126 Q HA 0.143 4.483 4.340 -0.000 0.000 0.220 126 Q C -0.216 175.758 176.000 -0.043 0.000 0.873 126 Q CA -0.327 55.441 55.803 -0.059 0.000 0.936 126 Q CB 0.379 29.094 28.738 -0.038 0.000 1.105 126 Q HN 0.110 nan 8.270 nan 0.000 0.520 127 N N 0.000 118.672 118.700 -0.046 0.000 1.763 127 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 127 N CA 0.000 53.030 53.050 -0.034 0.000 0.885 127 N CB 0.000 38.470 38.487 -0.028 0.000 1.341 127 N HN 0.000 nan 8.380 nan 0.000 0.667